For BMRB entry 25476: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.653 4.627 RESID 2 (T): HA 4.550 4.550 4.490 0.060 RESID 2 (T): C 174.150 174.150 174.692 -0.542 RESID 2 (T): CA 61.600 61.600 61.558 0.042 RESID 2 (T): CB 69.970 69.970 69.737 0.232 RESID 2 (T): H 8.470 8.470 8.012 0.458 RESID 3 (L): N 125.130 125.130 118.711 6.419 RESID 3 (L): HA 4.660 4.660 5.014 -0.354 RESID 3 (L): C 176.690 176.690 177.002 -0.312 RESID 3 (L): CA 53.540 53.540 51.463 2.077 RESID 3 (L): CB 40.050 40.050 41.489 -1.439 RESID 3 (L): H 8.580 8.580 8.350 0.230 RESID 4 (P): HA 4.360 4.360 4.321 0.039 RESID 4 (P): CA 65.470 65.470 64.677 0.794 RESID 4 (P): CB 31.890 31.890 31.464 0.426 RESID 5 (S): HA 4.580 4.580 4.253 0.327 RESID 5 (S): C 175.510 175.510 175.284 0.226 RESID 5 (S): CA 59.410 59.410 59.364 0.046 RESID 5 (S): CB 63.110 63.110 63.137 -0.027 RESID 6 (G): N 112.010 112.010 108.912 3.098 RESID 6 (G): C 173.300 173.300 174.839 -1.539 RESID 6 (G): CA 44.530 44.530 44.712 -0.182 RESID 6 (G): H 8.620 8.620 7.540 1.081 RESID 7 (H): N 119.440 119.440 122.074 -2.634 RESID 7 (H): HA 4.680 4.680 4.986 -0.306 RESID 7 (H): CA 56.340 56.340 53.947 2.393 RESID 7 (H): CB 31.030 31.030 29.500 1.530 RESID 7 (H): H 7.170 7.170 7.608 -0.438 RESID 8 (P): HA 4.790 4.790 4.522 0.268 RESID 8 (P): C 178.140 178.140 177.656 0.484 RESID 8 (P): CA 62.850 62.850 62.927 -0.077 RESID 8 (P): CB 31.980 31.980 32.767 -0.787 RESID 9 (K): N 127.570 127.570 125.379 2.191 RESID 9 (K): HA 4.170 4.170 4.212 -0.042 RESID 9 (K): C 178.050 178.050 178.587 -0.537 RESID 9 (K): CA 60.830 60.830 60.001 0.829 RESID 9 (K): H 9.000 9.000 8.984 0.016 RESID 10 (S): N 113.610 113.610 112.934 0.676 RESID 10 (S): HA 4.120 4.120 4.351 -0.231 RESID 10 (S): C 176.750 176.750 176.556 0.194 RESID 10 (S): CA 61.050 61.050 60.871 0.179 RESID 10 (S): H 9.170 9.170 8.488 0.682 RESID 11 (R): N 122.220 122.220 122.772 -0.552 RESID 11 (R): HA 4.150 4.150 4.218 -0.068 RESID 11 (R): C 177.890 177.890 178.331 -0.441 RESID 11 (R): CA 58.280 58.280 58.399 -0.119 RESID 11 (R): CB 30.010 30.010 29.974 0.036 RESID 11 (R): H 7.100 7.100 7.377 -0.277 RESID 12 (L): N 121.360 121.360 120.972 0.388 RESID 12 (L): HA 3.570 3.570 3.681 -0.111 RESID 12 (L): C 177.890 177.890 178.363 -0.473 RESID 12 (L): CA 56.000 56.000 58.104 -2.104 RESID 12 (L): CB 39.440 39.440 41.218 -1.778 RESID 12 (L): H 7.220 7.220 8.251 -1.031 RESID 13 (I): N 118.920 118.920 119.238 -0.318 RESID 13 (I): HA 3.770 3.770 3.877 -0.107 RESID 13 (I): C 179.060 179.060 178.708 0.352 RESID 13 (I): CA 65.130 65.130 64.699 0.431 RESID 13 (I): CB 36.430 36.430 36.963 -0.533 RESID 13 (I): H 8.590 8.590 8.148 0.442 RESID 14 (K): N 121.950 121.950 119.137 2.813 RESID 14 (K): HA 4.130 4.130 4.064 0.066 RESID 14 (K): C 179.810 179.810 178.737 1.073 RESID 14 (K): CA 60.060 60.060 58.703 1.357 RESID 14 (K): CB 32.080 32.080 32.033 0.047 RESID 14 (K): H 7.730 7.730 7.582 0.148 RESID 15 (K): N 119.750 119.750 118.429 1.321 RESID 15 (K): HA 4.120 4.120 3.994 0.126 RESID 15 (K): C 179.700 179.700 179.247 0.453 RESID 15 (K): CA 58.730 58.730 58.983 -0.253 RESID 15 (K): CB 31.950 31.950 32.505 -0.555 RESID 15 (K): H 7.800 7.800 7.791 0.009 RESID 16 (F): N 117.660 117.660 118.165 -0.505 RESID 16 (F): HA 4.760 4.760 4.113 0.647 RESID 16 (F): C 180.960 180.960 177.983 2.977 RESID 16 (F): CA 56.640 56.640 59.790 -3.150 RESID 16 (F): CB 38.800 38.800 37.833 0.967 RESID 16 (F): H 9.130 9.130 8.495 0.635 RESID 17 (T): N 120.130 120.130 115.889 4.241 RESID 17 (T): HA 4.370 4.370 3.881 0.489 RESID 17 (T): C 175.550 175.550 175.827 -0.277 RESID 17 (T): CA 66.840 66.840 65.643 1.197 RESID 17 (T): CB 68.920 68.920 68.493 0.427 RESID 17 (T): H 8.940 8.940 7.574 1.366 RESID 18 (A): N 122.170 122.170 122.703 -0.533 RESID 18 (A): HA 4.380 4.380 4.153 0.227 RESID 18 (A): C 178.110 178.110 177.505 0.605 RESID 18 (A): CA 53.390 53.390 53.170 0.219 RESID 18 (A): CB 18.300 18.300 18.564 -0.264 RESID 18 (A): H 7.310 7.310 7.630 -0.320 RESID 19 (L): N 116.080 116.080 116.730 -0.650 RESID 19 (L): HA 4.370 4.370 4.333 0.037 RESID 19 (L): C 176.620 176.620 176.063 0.557 RESID 19 (L): CA 56.630 56.630 53.927 2.703 RESID 19 (L): CB 42.420 42.420 41.914 0.506 RESID 19 (L): H 7.580 7.580 7.343 0.237 RESID 20 (G): N 103.280 103.280 106.362 -3.082 RESID 20 (G): CA 44.060 44.060 44.888 -0.828 RESID 20 (G): H 7.650 7.650 7.175 0.475 RESID 21 (P): HA 4.870 4.870 4.325 0.545 RESID 21 (P): C 174.850 174.850 176.199 -1.349 RESID 21 (P): CA 63.140 63.140 62.330 0.810 RESID 21 (P): CB 28.900 28.900 32.394 -3.494 RESID 22 (Y): N 120.690 120.690 117.259 3.431 RESID 22 (Y): HA 5.180 5.180 4.221 0.959 RESID 22 (Y): C 176.340 176.340 176.457 -0.117 RESID 22 (Y): CA 57.780 57.780 59.242 -1.462 RESID 22 (Y): CB 41.500 41.500 37.875 3.625 RESID 22 (Y): H 7.680 7.680 8.290 -0.610 RESID 23 (I): N 119.130 119.130 124.089 -4.959 RESID 23 (I): HA 4.120 4.120 4.124 -0.004 RESID 23 (I): C 174.210 174.210 176.563 -2.353 RESID 23 (I): CA 61.830 61.830 61.489 0.341 RESID 23 (I): CB 38.500 38.500 38.183 0.317 RESID 23 (I): H 8.860 8.860 8.403 0.457 RESID 24 (R): N 126.540 126.540 127.375 -0.835 RESID 24 (R): C 177.290 177.290 175.605 1.685 RESID 24 (R): CA 52.090 52.090 55.507 -3.417 RESID 24 (R): H 8.100 8.100 9.106 -1.006 RESID 25 (E): N 126.990 126.990 123.178 3.812 RESID 25 (E): HA 4.100 4.100 4.633 -0.533 RESID 25 (E): C 176.780 176.780 175.960 0.820 RESID 25 (E): CA 60.860 60.860 56.267 4.593 RESID 25 (E): CB 29.650 29.650 30.527 -0.877 RESID 25 (E): H 9.400 9.400 8.256 1.144 RESID 26 (G): N 109.830 109.830 111.703 -1.873 RESID 26 (G): C 174.380 174.380 172.895 1.485 RESID 26 (G): CA 45.520 45.520 45.098 0.422 RESID 26 (G): H 8.070 8.070 8.487 -0.417 RESID 27 (Q): N 117.670 117.670 118.733 -1.063 RESID 27 (Q): HA 4.310 4.310 4.728 -0.418 RESID 27 (Q): C 175.350 175.350 174.778 0.572 RESID 27 (Q): CA 55.320 55.320 55.912 -0.592 RESID 27 (Q): CB 29.340 29.340 29.810 -0.470 RESID 27 (Q): H 7.690 7.690 8.402 -0.712 RESID 28 (C): N 119.770 119.770 123.061 -3.291 RESID 28 (C): HA 4.540 4.540 4.453 0.087 RESID 28 (C): C 173.480 173.480 175.040 -1.560 RESID 28 (C): CA 58.810 58.810 58.245 0.565 RESID 28 (C): CB 27.070 27.070 29.815 -2.745 RESID 28 (C): H 7.510 7.510 8.343 -0.833 RESID 29 (E): N 124.370 124.370 125.287 -0.917 RESID 29 (E): HA 4.540 4.540 4.083 0.457 RESID 29 (E): C 174.810 174.810 176.060 -1.250 RESID 29 (E): CA 55.560 55.560 57.414 -1.854 RESID 29 (E): CB 30.030 30.030 29.783 0.247 RESID 29 (E): H 7.840 7.840 8.506 -0.666 RESID 31 (N): HA 4.580 4.580 4.729 -0.149 RESID 31 (N): CA 53.450 53.450 52.981 0.469 RESID 31 (N): CB 39.200 39.200 38.150 1.050 RESID 32 (R): HA 5.510 5.510 4.650 0.860 RESID 32 (R): CA 55.050 55.050 54.866 0.184 RESID 32 (R): CB 33.480 33.480 34.038 -0.557 RESID 34 (F): HA 5.240 5.240 4.726 0.514 RESID 34 (F): C 172.210 172.210 174.479 -2.269 RESID 34 (F): CA 57.690 57.690 56.547 1.143 RESID 34 (F): CB 44.100 44.100 41.371 2.729 RESID 35 (F): N 125.800 125.800 121.450 4.350 RESID 35 (F): HA 5.170 5.170 4.965 0.205 RESID 35 (F): C 173.110 173.110 174.299 -1.189 RESID 35 (F): CA 54.860 54.860 55.244 -0.384 RESID 35 (F): CB 43.250 43.250 41.674 1.576 RESID 35 (F): H 8.660 8.660 7.901 0.759 RESID 36 (D): N 120.960 120.960 120.418 0.542 RESID 36 (D): HA 4.580 4.580 4.797 -0.217 RESID 36 (D): CA 54.160 54.160 53.169 0.991 RESID 36 (D): CB 41.030 41.030 41.271 -0.241 RESID 36 (D): H 9.370 9.370 8.613 0.757 RESID 37 (C): HA 3.990 3.990 4.578 -0.588 RESID 37 (C): C 173.460 173.460 173.618 -0.158 RESID 37 (C): CA 57.610 57.610 58.161 -0.551 RESID 37 (C): CB 27.170 27.170 29.793 -2.623 RESID 38 (L): N 131.890 131.890 128.352 3.538 RESID 38 (L): HA 4.210 4.210 4.887 -0.677 RESID 38 (L): C 175.570 175.570 176.211 -0.641 RESID 38 (L): CA 53.530 53.530 54.465 -0.935 RESID 38 (L): CB 37.270 37.270 42.560 -5.290 RESID 38 (L): H 8.430 8.430 8.499 -0.069 RESID 39 (A): N 127.100 127.100 129.418 -2.318 RESID 39 (A): HA 4.340 4.340 4.614 -0.274 RESID 39 (A): C 178.500 178.500 176.197 2.303 RESID 39 (A): CA 55.380 55.380 53.000 2.380 RESID 39 (A): CB 21.110 21.110 20.843 0.267 RESID 39 (A): H 7.960 7.960 9.335 -1.375 RESID 40 (V): N 116.260 116.260 117.766 -1.506 RESID 40 (V): HA 4.620 4.620 4.530 0.090 RESID 40 (V): C 173.990 173.990 174.994 -1.004 RESID 40 (V): CA 60.940 60.940 60.203 0.737 RESID 40 (V): CB 36.480 36.480 35.213 1.267 RESID 40 (V): H 8.590 8.590 7.766 0.824 RESID 41 (C): HA 3.880 3.880 4.644 -0.764 RESID 41 (C): C 174.640 174.640 176.167 -1.527 RESID 41 (C): CA 59.280 59.280 59.174 0.106 RESID 41 (C): CB 26.700 26.700 28.107 -1.407 RESID 42 (V): N 131.320 131.320 124.220 7.100 RESID 42 (V): HA 3.480 3.480 3.965 -0.485 RESID 42 (V): C 176.270 176.270 176.587 -0.317 RESID 42 (V): CA 65.390 65.390 65.637 -0.247 RESID 42 (V): CB 31.840 31.840 31.718 0.121 RESID 42 (V): H 8.610 8.610 8.531 0.079 RESID 43 (N): N 116.070 116.070 114.932 1.138 RESID 43 (N): HA 4.790 4.790 4.990 -0.200 RESID 43 (N): C 175.160 175.160 174.198 0.962 RESID 43 (N): CA 52.690 52.690 52.456 0.234 RESID 43 (N): CB 39.940 39.940 41.141 -1.201 RESID 43 (N): H 7.280 7.280 8.141 -0.861 RESID 44 (V): N 121.350 121.350 120.311 1.039 RESID 44 (V): HA 4.120 4.120 4.315 -0.195 RESID 44 (V): C 175.460 175.460 176.197 -0.737 RESID 44 (V): CA 61.930 61.930 62.789 -0.859 RESID 44 (V): CB 31.630 31.630 33.272 -1.642 RESID 44 (V): H 8.520 8.520 8.403 0.117 RESID 45 (K): N 123.190 123.190 119.905 3.285 RESID 45 (K): HA 4.210 4.210 4.230 -0.020 RESID 45 (K): CA 59.080 59.080 58.091 0.989 RESID 45 (K): CB 30.500 30.500 30.584 -0.084 RESID 45 (K): H 8.100 8.100 8.273 -0.173 RESID 46 (P): HA 4.370 4.370 4.425 -0.055 RESID 46 (P): C 174.380 174.380 175.596 -1.216 RESID 46 (P): CA 63.060 63.060 62.541 0.519 RESID 46 (P): CB 31.660 31.660 32.094 -0.434 RESID 47 (A): N 124.500 124.500 120.445 4.055 RESID 47 (A): HA 4.470 4.470 4.486 -0.016 RESID 47 (A): C 176.130 176.130 177.124 -0.994 RESID 47 (A): CA 50.740 50.740 50.250 0.490 RESID 47 (A): CB 17.300 17.300 18.824 -1.524 RESID 47 (A): H 8.300 8.300 8.271 0.029 RESID 48 (P): HA 3.810 3.810 4.512 -0.702 RESID 48 (P): C 178.270 178.270 178.678 -0.408 RESID 48 (P): CA 66.150 66.150 65.083 1.067 RESID 48 (P): CB 31.990 31.990 32.175 -0.185 RESID 49 (E): N 116.300 116.300 117.676 -1.376 RESID 49 (E): HA 4.290 4.290 4.115 0.175 RESID 49 (E): C 176.550 176.550 177.383 -0.833 RESID 49 (E): CA 58.120 58.120 58.740 -0.620 RESID 49 (E): CB 28.290 28.290 28.848 -0.558 RESID 49 (E): H 9.390 9.390 8.843 0.547 RESID 50 (K): N 120.030 120.030 116.859 3.171 RESID 50 (K): HA 4.460 4.460 4.164 0.296 RESID 50 (K): C 175.070 175.070 176.609 -1.539 RESID 50 (K): CA 54.670 54.670 56.522 -1.852 RESID 50 (K): CB 33.170 33.170 32.767 0.403 RESID 50 (K): H 8.350 8.350 8.012 0.338 RESID 51 (R): N 119.720 119.720 118.725 0.995 RESID 51 (R): HA 4.300 4.300 4.403 -0.103 RESID 51 (R): C 174.530 174.530 174.309 0.221 RESID 51 (R): CA 56.690 56.690 54.502 2.188 RESID 51 (R): CB 32.000 32.000 33.022 -1.022 RESID 51 (R): H 7.220 7.220 7.266 -0.046 RESID 52 (E): N 119.700 119.700 117.951 1.749 RESID 52 (E): HA 4.690 4.690 3.800 0.890 RESID 52 (E): C 175.260 175.260 175.407 -0.147 RESID 52 (E): CA 54.730 54.730 55.795 -1.065 RESID 52 (E): H 8.690 8.690 8.201 0.489 RESID 53 (F): N 116.950 116.950 117.161 -0.211 RESID 53 (F): HA 5.160 5.160 4.671 0.489 RESID 53 (F): C 174.970 174.970 174.887 0.083 RESID 53 (F): CA 56.960 56.960 55.613 1.347 RESID 53 (F): CB 44.210 44.210 42.260 1.950 RESID 53 (F): H 8.590 8.590 7.568 1.022 RESID 54 (W): N 123.100 123.100 119.989 3.111 RESID 54 (W): HA 5.900 5.900 4.821 1.079 RESID 54 (W): C 177.820 177.820 175.841 1.979 RESID 54 (W): CA 56.240 56.240 57.091 -0.851 RESID 54 (W): CB 31.870 31.870 31.250 0.620 RESID 54 (W): H 9.520 9.520 9.153 0.367 RESID 55 (G): N 110.840 110.840 109.358 1.482 RESID 55 (G): CA 47.240 47.240 45.110 2.130 RESID 55 (G): H 9.550 9.550 8.328 1.222 RESID 57 (W): HA 5.210 5.210 4.805 0.405 RESID 57 (W): CA 57.700 57.700 54.713 2.987 RESID 58 (M): N 122.630 122.630 123.727 -1.097 RESID 58 (M): HA 4.370 4.370 5.083 -0.713 RESID 58 (M): CA 55.230 55.230 53.882 1.349 RESID 58 (M): CB 35.910 35.910 34.114 1.796 RESID 58 (M): H 9.680 9.680 8.329 1.351 RESID 59 (E): HA 5.430 5.430 4.732 0.698 RESID 59 (E): C 175.570 175.570 175.100 0.470 RESID 59 (E): CA 54.260 54.260 54.103 0.157 RESID 60 (L): N 126.920 126.920 120.600 6.320 RESID 60 (L): HA 6.060 6.060 5.067 0.993 RESID 60 (L): C 176.470 176.470 175.440 1.030 RESID 60 (L): CA 52.610 52.610 53.486 -0.876 RESID 60 (L): CB 47.480 47.480 45.331 2.149 RESID 60 (L): H 9.610 9.610 7.585 2.025 RESID 61 (E): N 123.560 123.560 120.541 3.019 RESID 61 (E): HA 5.180 5.180 4.756 0.424 RESID 61 (E): C 174.930 174.930 175.479 -0.549 RESID 61 (E): CA 55.050 55.050 54.508 0.542 RESID 61 (E): CB 32.200 32.200 33.108 -0.908 RESID 61 (E): H 9.070 9.070 8.342 0.728 RESID 62 (A): N 129.830 129.830 130.481 -0.651 RESID 62 (A): HA 3.120 3.120 3.315 -0.195 RESID 62 (A): C 175.760 175.760 176.949 -1.189 RESID 62 (A): CA 52.680 52.680 52.302 0.378 RESID 62 (A): CB 21.330 21.330 18.633 2.697 RESID 62 (A): H 9.030 9.030 8.746 0.284 RESID 63 (Q): N 122.550 122.550 123.162 -0.612 RESID 63 (Q): HA 4.750 4.750 4.213 0.537 RESID 63 (Q): C 175.470 175.470 177.793 -2.323 RESID 63 (Q): CA 53.940 53.940 54.799 -0.859 RESID 63 (Q): CB 29.650 29.650 29.708 -0.058 RESID 63 (Q): H 8.170 8.170 8.013 0.157 RESID 64 (E): N 120.760 120.760 119.626 1.134 RESID 64 (E): HA 3.550 3.550 3.964 -0.414 RESID 64 (E): C 176.740 176.740 176.544 0.196 RESID 64 (E): CA 61.340 61.340 59.600 1.740 RESID 64 (E): CB 29.620 29.620 29.826 -0.205 RESID 64 (E): H 8.730 8.730 8.548 0.182 RESID 65 (K): N 112.820 112.820 113.886 -1.066 RESID 65 (K): HA 4.630 4.630 4.493 0.137 RESID 65 (K): C 175.960 175.960 174.788 1.172 RESID 65 (K): CA 54.790 54.790 55.565 -0.775 RESID 65 (K): CB 33.300 33.300 31.699 1.601 RESID 65 (K): H 8.750 8.750 8.057 0.693 RESID 66 (R): N 115.100 115.100 117.007 -1.907 RESID 66 (R): HA 5.300 5.300 5.132 0.168 RESID 66 (R): C 172.980 172.980 173.843 -0.863 RESID 66 (R): CA 53.530 53.530 55.474 -1.944 RESID 66 (R): CB 33.000 33.000 32.989 0.011 RESID 66 (R): H 7.520 7.520 7.662 -0.142 RESID 67 (F): N 119.960 119.960 117.631 2.329 RESID 67 (F): HA 5.740 5.740 4.968 0.772 RESID 67 (F): C 176.040 176.040 174.303 1.737 RESID 67 (F): CA 56.120 56.120 57.419 -1.299 RESID 67 (F): CB 41.950 41.950 44.098 -2.148 RESID 67 (F): H 9.220 9.220 9.174 0.046 RESID 68 (T): N 111.030 111.030 118.265 -7.235 RESID 68 (T): HA 6.310 6.310 4.920 1.390 RESID 68 (T): C 175.340 175.340 172.508 2.832 RESID 68 (T): CA 57.990 57.990 61.049 -3.059 RESID 68 (T): CB 70.260 70.260 70.909 -0.649 RESID 68 (T): H 9.200 9.200 8.488 0.712 RESID 69 (Y): N 115.700 115.700 124.890 -9.190 RESID 69 (Y): HA 6.090 6.090 5.035 1.055 RESID 69 (Y): C 173.310 173.310 172.753 0.557 RESID 69 (Y): CA 55.500 55.500 55.163 0.337 RESID 69 (Y): CB 44.600 44.600 40.529 4.071 RESID 69 (Y): H 8.190 8.190 8.445 -0.255 RESID 70 (R): N 115.070 115.070 117.530 -2.460 RESID 70 (R): HA 5.510 5.510 4.152 1.358 RESID 70 (R): C 175.220 175.220 174.126 1.094 RESID 70 (R): CA 55.150 55.150 54.584 0.567 RESID 70 (R): CB 32.780 32.780 34.465 -1.685 RESID 70 (R): H 8.160 8.160 8.089 0.071 RESID 71 (Y): N 118.750 118.750 120.813 -2.063 RESID 71 (Y): CA 56.120 56.120 58.417 -2.297 RESID 71 (Y): H 9.220 9.220 8.518 0.702 RESID 72 (Q): HA 4.420 4.420 4.745 -0.325 RESID 72 (Q): CA 54.850 54.850 54.525 0.325 RESID 72 (Q): CB 30.990 30.990 32.391 -1.401 RESID 73 (F): HA 5.830 5.830 4.532 1.298 RESID 73 (F): C 177.280 177.280 175.313 1.967 RESID 73 (F): CA 53.680 53.680 58.156 -4.476 RESID 73 (F): CB 39.800 39.800 40.362 -0.562 RESID 74 (G): N 108.520 108.520 108.420 0.100 RESID 74 (G): CA 47.480 47.480 44.948 2.532 RESID 74 (G): H 9.350 9.350 7.861 1.489 RESID 75 (L): HA 5.370 5.370 5.016 0.354 RESID 75 (L): C 174.270 174.270 174.688 -0.418 RESID 75 (L): CA 53.790 53.790 54.595 -0.805 RESID 75 (L): CB 46.860 46.860 46.176 0.684 RESID 76 (F): N 135.230 135.230 126.648 8.582 RESID 76 (F): HA 4.340 4.340 4.986 -0.646 RESID 76 (F): C 174.690 174.690 174.004 0.686 RESID 76 (F): CA 56.900 56.900 56.312 0.588 RESID 76 (F): H 9.840 9.840 8.540 1.300 RESID 77 (D): N 125.580 125.580 127.491 -1.911 RESID 77 (D): HA 4.330 4.330 4.364 -0.034 RESID 77 (D): C 178.310 178.310 176.033 2.277 RESID 77 (D): CA 52.750 52.750 54.113 -1.363 RESID 77 (D): CB 42.460 42.460 43.016 -0.556 RESID 77 (D): H 7.940 7.940 8.133 -0.193 RESID 78 (K): N 116.610 116.610 119.046 -2.436 RESID 78 (K): HA 4.090 4.090 3.869 0.221 RESID 78 (K): C 176.910 176.910 177.231 -0.321 RESID 78 (K): CA 57.580 57.580 58.279 -0.699 RESID 78 (K): CB 31.030 31.030 32.145 -1.115 RESID 78 (K): H 9.030 9.030 8.344 0.686 RESID 79 (E): N 120.510 120.510 119.282 1.228 RESID 79 (E): HA 4.260 4.260 4.226 0.034 RESID 79 (E): C 176.160 176.160 176.671 -0.511 RESID 79 (E): CA 55.330 55.330 55.931 -0.601 RESID 79 (E): CB 29.420 29.420 28.771 0.649 RESID 79 (E): H 7.850 7.850 7.965 -0.115 RESID 80 (G): N 109.610 109.610 107.295 2.315 RESID 80 (G): C 172.820 172.820 174.291 -1.471 RESID 80 (G): CA 45.380 45.380 45.479 -0.099 RESID 80 (G): H 7.800 7.800 7.662 0.138 RESID 81 (N): N 117.680 117.680 117.318 0.362 RESID 81 (N): HA 4.710 4.710 4.753 -0.043 RESID 81 (N): C 174.110 174.110 175.234 -1.124 RESID 81 (N): CA 51.160 51.160 52.180 -1.020 RESID 81 (N): CB 40.160 40.160 40.289 -0.129 RESID 81 (N): H 7.560 7.560 7.809 -0.249 RESID 82 (W): N 122.870 122.870 124.091 -1.221 RESID 82 (W): HA 5.150 5.150 4.463 0.687 RESID 82 (W): C 177.480 177.480 175.521 1.959 RESID 82 (W): CA 57.260 57.260 58.410 -1.150 RESID 82 (W): H 8.480 8.480 8.473 0.007 RESID 83 (T): N 118.050 118.050 124.022 -5.972 RESID 83 (T): HA 4.820 4.820 4.132 0.688 RESID 83 (T): C 173.630 173.630 172.560 1.070 RESID 83 (T): CA 60.470 60.470 60.890 -0.420 RESID 83 (T): CB 72.050 72.050 70.887 1.163 RESID 83 (T): H 9.280 9.280 8.060 1.220 RESID 84 (V): N 125.990 125.990 122.230 3.760 RESID 84 (V): HA 4.530 4.530 4.645 -0.115 RESID 84 (V): C 175.440 175.440 174.744 0.696 RESID 84 (V): CA 64.280 64.280 61.303 2.977 RESID 84 (V): CB 31.630 31.630 31.565 0.065 RESID 84 (V): H 9.100 9.100 7.782 1.318 RESID 85 (V): N 124.640 124.640 123.587 1.053 RESID 85 (V): HA 4.970 4.970 4.737 0.233 RESID 85 (V): CA 58.050 58.050 58.517 -0.467 RESID 85 (V): CB 35.190 35.190 33.055 2.135 RESID 85 (V): H 7.430 7.430 8.177 -0.747 RESID 86 (P): HA 4.480 4.480 4.490 -0.010 RESID 86 (P): C 175.970 175.970 175.888 0.082 RESID 86 (P): CA 62.920 62.920 62.688 0.231 RESID 86 (P): CB 31.930 31.930 32.269 -0.339 RESID 87 (I): N 123.980 123.980 121.559 2.421 RESID 87 (I): HA 3.920 3.920 3.235 0.685 RESID 87 (I): C 175.510 175.510 175.221 0.289 RESID 87 (I): CA 60.120 60.120 59.801 0.319 RESID 87 (I): CB 37.550 37.550 37.006 0.544 RESID 87 (I): H 8.500 8.500 8.055 0.445 RESID 88 (N): N 119.050 119.050 125.143 -6.093 RESID 88 (N): HA 4.360 4.360 4.690 -0.330 RESID 88 (N): CA 52.210 52.210 52.518 -0.308 RESID 88 (N): CB 37.740 37.740 39.507 -1.767 RESID 88 (N): H 8.390 8.390 8.098 0.292 RESID 90 (T): HA 3.800 3.800 3.865 -0.065 RESID 90 (T): C 175.860 175.860 175.653 0.207 RESID 90 (T): CA 66.300 66.300 65.889 0.411 RESID 90 (T): CB 68.380 68.380 68.736 -0.356 RESID 91 (E): N 120.430 120.430 119.542 0.888 RESID 91 (E): HA 4.110 4.110 4.042 0.068 RESID 91 (E): C 179.320 179.320 178.677 0.643 RESID 91 (E): CA 59.460 59.460 59.065 0.395 RESID 91 (E): CB 29.040 29.040 28.856 0.184 RESID 91 (E): H 9.440 9.440 8.694 0.746 RESID 92 (V): N 119.810 119.810 119.983 -0.173 RESID 92 (V): HA 3.620 3.620 3.880 -0.260 RESID 92 (V): C 177.270 177.270 177.961 -0.691 RESID 92 (V): CA 65.950 65.950 65.607 0.343 RESID 92 (V): CB 31.480 31.480 31.501 -0.021 RESID 92 (V): H 7.010 7.010 7.799 -0.789 RESID 93 (V): N 120.570 120.570 120.831 -0.261 RESID 93 (V): HA 3.290 3.290 3.584 -0.294 RESID 93 (V): C 177.970 177.970 178.165 -0.195 RESID 93 (V): CA 67.350 67.350 66.233 1.117 RESID 93 (V): CB 31.460 31.460 31.165 0.295 RESID 93 (V): H 7.720 7.720 7.355 0.365 RESID 94 (E): N 118.100 118.100 118.132 -0.032 RESID 94 (E): HA 4.110 4.110 4.114 -0.004 RESID 94 (E): C 179.420 179.420 179.171 0.249 RESID 94 (E): CA 59.650 59.650 59.340 0.310 RESID 94 (E): CB 29.390 29.390 29.031 0.359 RESID 94 (E): H 8.320 8.320 8.019 0.301 RESID 95 (R): N 120.330 120.330 120.698 -0.368 RESID 95 (R): HA 4.370 4.370 4.229 0.141 RESID 95 (R): C 179.510 179.510 178.809 0.701 RESID 95 (R): CA 57.540 57.540 58.463 -0.923 RESID 95 (R): CB 29.620 29.620 29.672 -0.052 RESID 95 (R): H 7.350 7.350 7.872 -0.522 RESID 96 (L): N 124.600 124.600 119.727 4.873 RESID 96 (L): HA 3.830 3.830 4.479 -0.649 RESID 96 (L): C 177.600 177.600 179.654 -2.054 RESID 96 (L): CA 59.290 59.290 57.708 1.582 RESID 96 (L): CB 39.600 39.600 41.753 -2.153 RESID 96 (L): H 8.600 8.600 7.729 0.871 RESID 97 (E): N 118.190 118.190 119.500 -1.310 RESID 97 (E): HA 3.740 3.740 3.985 -0.245 RESID 97 (E): C 177.630 177.630 179.148 -1.518 RESID 97 (E): CA 60.440 60.440 59.574 0.866 RESID 97 (E): CB 28.220 28.220 29.451 -1.231 RESID 97 (E): H 8.540 8.540 7.989 0.551 RESID 98 (Y): N 119.160 119.160 120.069 -0.909 RESID 98 (Y): HA 4.070 4.070 4.242 -0.172 RESID 98 (Y): C 179.010 179.010 177.360 1.650 RESID 98 (Y): CA 62.120 62.120 61.724 0.396 RESID 98 (Y): CB 38.790 38.790 39.028 -0.238 RESID 98 (Y): H 8.380 8.380 7.863 0.517 RESID 99 (T): N 109.220 109.220 114.476 -5.256 RESID 99 (T): HA 4.310 4.310 4.044 0.266 RESID 99 (T): C 178.320 178.320 176.941 1.379 RESID 99 (T): CA 64.890 64.890 66.296 -1.406 RESID 99 (T): CB 69.810 69.810 68.937 0.873 RESID 99 (T): H 8.480 8.480 8.220 0.260 RESID 100 (L): N 128.250 128.250 122.913 5.337 RESID 100 (L): HA 3.540 3.540 4.225 -0.685 RESID 100 (L): C 177.870 177.870 178.385 -0.515 RESID 100 (L): CA 58.200 58.200 58.693 -0.493 RESID 100 (L): CB 41.460 41.460 41.710 -0.250 RESID 100 (L): H 8.200 8.200 8.341 -0.141 RESID 101 (R): N 118.550 118.550 118.710 -0.160 RESID 101 (R): HA 3.610 3.610 4.082 -0.472 RESID 101 (R): C 178.930 178.930 178.755 0.175 RESID 101 (R): CA 60.460 60.460 58.944 1.516 RESID 101 (R): CB 29.290 29.290 29.577 -0.287 RESID 101 (R): H 8.440 8.440 7.670 0.770 RESID 102 (E): N 119.760 119.760 118.888 0.872 RESID 102 (E): HA 3.920 3.920 4.031 -0.111 RESID 102 (E): C 178.360 178.360 179.154 -0.794 RESID 102 (E): CA 58.950 58.950 59.027 -0.077 RESID 102 (E): CB 30.020 30.020 28.974 1.046 RESID 102 (E): H 7.970 7.970 7.678 0.292 RESID 103 (F): N 119.570 119.570 120.296 -0.726 RESID 103 (F): HA 3.920 3.920 4.183 -0.263 RESID 103 (F): C 175.350 175.350 177.082 -1.732 RESID 103 (F): CA 60.800 60.800 61.535 -0.735 RESID 103 (F): CB 39.540 39.540 39.463 0.077 RESID 103 (F): H 7.630 7.630 8.479 -0.849 RESID 104 (H): N 119.160 119.160 119.022 0.138 RESID 104 (H): HA 3.030 3.030 4.250 -1.220 RESID 104 (H): C 175.460 175.460 177.482 -2.022 RESID 104 (H): CA 60.710 60.710 59.806 0.903 RESID 104 (H): CB 31.730 31.730 29.973 1.757 RESID 104 (H): H 8.800 8.800 7.891 0.909 RESID 105 (E): N 117.900 117.900 119.494 -1.594 RESID 105 (E): HA 3.440 3.440 3.884 -0.444 RESID 105 (E): C 177.990 177.990 178.751 -0.761 RESID 105 (E): CA 59.610 59.610 59.904 -0.294 RESID 105 (E): CB 29.300 29.300 29.578 -0.278 RESID 105 (E): H 7.890 7.890 7.978 -0.088 RESID 106 (K): N 117.260 117.260 118.320 -1.060 RESID 106 (K): HA 3.970 3.970 4.046 -0.076 RESID 106 (K): C 179.570 179.570 178.819 0.751 RESID 106 (K): CA 58.710 58.710 58.895 -0.185 RESID 106 (K): CB 32.780 32.780 32.155 0.625 RESID 106 (K): H 6.870 6.870 7.508 -0.638 RESID 107 (L): N 123.180 123.180 121.619 1.561 RESID 107 (L): HA 3.450 3.450 4.077 -0.627 RESID 107 (L): C 177.170 177.170 178.727 -1.557 RESID 107 (L): CA 57.340 57.340 57.008 0.332 RESID 107 (L): CB 41.240 41.240 40.891 0.349 RESID 107 (L): H 8.020 8.020 7.801 0.219 RESID 108 (R): N 120.070 120.070 119.998 0.072 RESID 108 (R): HA 3.410 3.410 3.869 -0.459 RESID 108 (R): C 178.460 178.460 177.983 0.477 RESID 108 (R): CA 59.640 59.640 58.371 1.269 RESID 108 (R): CB 29.210 29.210 29.126 0.084 RESID 108 (R): H 8.680 8.680 8.231 0.449 RESID 109 (D): N 119.480 119.480 119.524 -0.044 RESID 109 (D): HA 4.310 4.310 4.291 0.019 RESID 109 (D): C 178.900 178.900 178.561 0.339 RESID 109 (D): CA 57.140 57.140 57.170 -0.030 RESID 109 (D): CB 39.870 39.870 40.468 -0.598 RESID 109 (D): H 7.890 7.890 7.508 0.382 RESID 110 (L): N 122.740 122.740 120.705 2.035 RESID 110 (L): HA 4.100 4.100 3.925 0.175 RESID 110 (L): C 179.830 179.830 178.545 1.285 RESID 110 (L): CA 57.680 57.680 57.890 -0.210 RESID 110 (L): CB 41.290 41.290 41.920 -0.630 RESID 110 (L): H 7.650 7.650 7.363 0.287 RESID 111 (L): N 122.170 122.170 119.052 3.118 RESID 111 (L): HA 3.830 3.830 3.902 -0.072 RESID 111 (L): C 179.990 179.990 179.524 0.466 RESID 111 (L): CA 58.610 58.610 57.876 0.734 RESID 111 (L): CB 39.380 39.380 41.471 -2.091 RESID 111 (L): H 8.320 8.320 7.545 0.775 RESID 112 (I): N 122.490 122.490 117.420 5.070 RESID 112 (I): HA 3.970 3.970 3.674 0.296 RESID 112 (I): C 180.930 180.930 177.552 3.378 RESID 112 (I): CA 64.660 64.660 64.826 -0.166 RESID 112 (I): CB 37.320 37.320 37.767 -0.446 RESID 112 (I): H 8.790 8.790 8.099 0.691 RESID 113 (S): N 119.860 119.860 115.865 3.995 RESID 113 (S): HA 4.400 4.400 4.219 0.181 RESID 113 (S): C 174.520 174.520 175.615 -1.095 RESID 113 (S): CA 61.390 61.390 61.057 0.333 RESID 113 (S): CB 62.630 62.630 63.235 -0.605 RESID 113 (S): H 7.720 7.720 7.708 0.012 RESID 114 (M): N 121.890 121.890 117.980 3.910 RESID 114 (M): HA 4.530 4.530 4.455 0.075 RESID 114 (M): C 173.850 173.850 174.762 -0.912 RESID 114 (M): CA 55.330 55.330 55.109 0.221 RESID 114 (M): CB 34.040 34.040 33.430 0.610 RESID 114 (M): H 7.480 7.480 7.275 0.205 RESID 115 (E): N 114.160 114.160 115.640 -1.480 RESID 115 (E): HA 3.900 3.900 3.956 -0.056 RESID 115 (E): C 174.880 174.880 175.248 -0.368 RESID 115 (E): CA 57.270 57.270 56.793 0.477 RESID 115 (E): CB 26.510 26.510 27.082 -0.572 RESID 115 (E): H 8.110 8.110 7.461 0.649 RESID 116 (L): N 119.870 119.870 120.585 -0.715 RESID 116 (L): HA 4.660 4.660 4.599 0.061 RESID 116 (L): C 174.910 174.910 176.380 -1.470 RESID 116 (L): CA 53.100 53.100 53.375 -0.275 RESID 116 (L): CB 45.570 45.570 43.264 2.306 RESID 116 (L): H 7.970 7.970 7.846 0.124 RESID 117 (A): N 123.730 123.730 127.286 -3.556 RESID 117 (A): HA 4.450 4.450 4.267 0.183 RESID 117 (A): C 174.870 174.870 175.590 -0.720 RESID 117 (A): CA 50.870 50.870 52.541 -1.671 RESID 117 (A): CB 20.700 20.700 19.601 1.099 RESID 117 (A): H 7.530 7.530 8.513 -0.983 RESID 118 (L): N 121.610 121.610 122.646 -1.036 RESID 118 (L): HA 5.480 5.480 5.767 -0.287 RESID 118 (L): C 175.560 175.560 176.056 -0.496 RESID 118 (L): CA 53.840 53.840 54.148 -0.308 RESID 118 (L): CB 43.490 43.490 45.826 -2.336 RESID 118 (L): H 8.250 8.250 8.382 -0.132 RESID 119 (E): N 127.300 127.300 123.015 4.285 RESID 119 (E): HA 5.120 5.120 4.921 0.199 RESID 119 (E): C 171.510 171.510 174.107 -2.597 RESID 119 (E): CA 52.970 52.970 53.558 -0.588 RESID 119 (E): CB 32.870 32.870 32.530 0.340 RESID 119 (E): H 8.730 8.730 8.828 -0.098 RESID 120 (P): HA 4.570 4.570 4.449 0.121 RESID 120 (P): C 176.420 176.420 176.069 0.351 RESID 120 (P): CA 61.760 61.760 62.433 -0.673 RESID 120 (P): CB 32.390 32.390 32.536 -0.146 RESID 121 (S): N 117.040 117.040 113.755 3.285 RESID 121 (S): HA 4.060 4.060 4.256 -0.196 RESID 121 (S): C 175.150 175.150 175.899 -0.749 RESID 121 (S): CA 59.230 59.230 57.490 1.740 RESID 121 (S): CB 62.970 62.970 63.979 -1.009 RESID 121 (S): H 8.690 8.690 8.122 0.568 RESID 122 (D): N 124.140 124.140 129.251 -5.111 RESID 122 (D): HA 4.370 4.370 4.516 -0.146 RESID 122 (D): C 176.240 176.240 176.468 -0.228 RESID 122 (D): CA 57.100 57.100 56.333 0.767 RESID 122 (D): CB 40.190 40.190 40.552 -0.362 RESID 122 (D): H 8.830 8.830 8.871 -0.041 RESID 123 (D): N 115.720 115.720 118.459 -2.739 RESID 123 (D): HA 4.620 4.620 4.587 0.033 RESID 123 (D): C 174.850 174.850 175.849 -0.999 RESID 123 (D): CA 52.790 52.790 55.414 -2.624 RESID 123 (D): CB 40.270 40.270 41.401 -1.131 RESID 123 (D): H 8.210 8.210 7.813 0.397 RESID 124 (F): N 122.440 122.440 119.237 3.203 RESID 124 (F): HA 5.030 5.030 4.579 0.451 RESID 124 (F): C 174.040 174.040 175.264 -1.224 RESID 124 (F): CA 56.040 56.040 58.062 -2.022 RESID 124 (F): CB 42.170 42.170 40.816 1.354 RESID 124 (F): H 8.060 8.060 7.887 0.173 RESID 125 (N): N 126.850 126.850 124.310 2.540 RESID 125 (N): HA 4.740 4.740 4.800 -0.060 RESID 125 (N): C 175.070 175.070 174.546 0.524 RESID 125 (N): CA 53.430 53.430 52.967 0.463 RESID 125 (N): CB 39.730 39.730 38.616 1.114 RESID 125 (N): H 7.700 7.700 8.697 -0.997 RESID 126 (D): N 120.330 120.330 119.529 0.801 RESID 126 (D): HA 4.130 4.130 4.370 -0.240 RESID 126 (D): C 176.280 176.280 175.127 1.153 RESID 126 (D): CA 56.030 56.030 55.674 0.356 RESID 126 (D): CB 39.100 39.100 40.451 -1.351 RESID 126 (D): H 7.300 7.300 8.606 -1.306 RESID 127 (E): N 127.840 127.840 118.517 9.323 RESID 127 (E): HA 4.360 4.360 4.630 -0.270 RESID 127 (E): CA 55.470 55.470 53.795 1.675 RESID 127 (E): H 8.320 8.320 8.397 -0.077 RESID 128 (P): HA 4.670 4.670 4.671 -0.001 RESID 128 (P): C 176.010 176.010 176.674 -0.664 RESID 128 (P): CA 63.630 63.630 62.618 1.012 RESID 128 (P): CB 31.940 31.940 32.347 -0.407 RESID 129 (V): N 122.940 122.940 116.823 6.117 RESID 129 (V): HA 3.990 3.990 3.967 0.023 RESID 129 (V): C 173.650 173.650 176.306 -2.656 RESID 129 (V): CA 60.980 60.980 62.678 -1.698 RESID 129 (V): CB 32.130 32.130 32.089 0.041 RESID 129 (V): H 7.990 7.990 8.144 -0.154 RESID 130 (K): N 124.620 124.620 125.183 -0.563 RESID 130 (K): HA 4.510 4.510 4.201 0.309 RESID 130 (K): C 174.900 174.900 176.392 -1.492 RESID 130 (K): CA 53.150 53.150 56.141 -2.991 RESID 130 (K): CB 34.510 34.510 31.231 3.279 RESID 130 (K): H 8.240 8.240 8.521 -0.281 RESID 131 (L): HA 3.800 3.800 4.197 -0.397 RESID 131 (L): C 178.400 178.400 178.130 0.270 RESID 131 (L): CA 56.050 56.050 56.353 -0.303 RESID 131 (L): CB 40.800 40.800 41.829 -1.029 RESID 132 (S): N 115.550 115.550 112.786 2.764 RESID 132 (S): HA 4.610 4.610 4.543 0.067 RESID 132 (S): C 172.970 172.970 174.005 -1.035 RESID 132 (S): CA 58.620 58.620 57.257 1.363 RESID 132 (S): CB 63.310 63.310 62.051 1.258 RESID 132 (S): H 9.070 9.070 8.145 0.925 N HA C CA CB H RESID 3 (L): 6.419 -0.354 -0.312 2.077 -1.439 0.230 RESID 4 (P): ----- 0.039 ----- 0.794 0.426 ----- RESID 5 (S): ----- 0.327 0.226 0.046 -0.027 ----- RESID 6 (G): 3.098 ----- -1.539 -0.182 ----- 1.081 RESID 7 (H): -2.634 -0.306 ----- 2.393 1.530 -0.438 RESID 8 (P): ----- 0.268 0.484 -0.077 -0.787 ----- RESID 9 (K): 2.191 -0.042 -0.537 0.829 ----- 0.016 RESID 10 (S): 0.676 -0.231 0.194 0.179 ----- 0.682 RESID 11 (R): -0.552 -0.068 -0.441 -0.119 0.036 -0.277 RESID 12 (L): 0.388 -0.111 -0.473 -2.104 -1.778 -1.031 RESID 13 (I): -0.318 -0.107 0.352 0.431 -0.533 0.442 RESID 14 (K): 2.813 0.066 1.073 1.357 0.047 0.148 RESID 15 (K): 1.321 0.126 0.453 -0.253 -0.555 0.009 RESID 16 (F): -0.505 0.647 2.977 -3.150 0.967 0.635 RESID 17 (T): 4.241 0.489 -0.277 1.197 0.427 1.366 RESID 18 (A): -0.533 0.227 0.605 0.219 -0.264 -0.320 RESID 19 (L): -0.650 0.037 0.557 2.703 0.506 0.237 RESID 20 (G): -3.082 ----- ----- -0.828 ----- 0.475 RESID 21 (P): ----- 0.545 -1.349 0.810 -3.494 ----- RESID 22 (Y): 3.431 0.959 -0.117 -1.462 3.625 -0.610 RESID 23 (I): -4.959 -0.004 -2.353 0.341 0.317 0.457 RESID 24 (R): -0.835 ----- 1.685 -3.417 ----- -1.006 RESID 25 (E): 3.812 -0.533 0.820 4.593 -0.877 1.144 RESID 26 (G): -1.873 ----- 1.485 0.422 ----- -0.417 RESID 27 (Q): -1.063 -0.418 0.572 -0.592 -0.470 -0.712 RESID 28 (C): -3.291 0.087 -1.560 0.565 -2.745 -0.833 RESID 29 (E): -0.917 0.457 -1.250 -1.854 0.247 -0.666 RESID 31 (N): ----- -0.149 ----- 0.469 1.050 ----- RESID 32 (R): ----- 0.860 ----- 0.184 -0.557 ----- RESID 34 (F): ----- 0.514 -2.269 1.143 2.729 ----- RESID 35 (F): 4.350 0.205 -1.189 -0.384 1.576 0.759 RESID 36 (D): 0.542 -0.217 ----- 0.991 -0.241 0.757 RESID 37 (C): ----- -0.588 -0.158 -0.551 -2.623 ----- RESID 38 (L): 3.538 -0.677 -0.641 -0.935 -5.290 -0.069 RESID 39 (A): -2.318 -0.274 2.303 2.380 0.267 -1.375 RESID 40 (V): -1.506 0.090 -1.004 0.737 1.267 0.824 RESID 41 (C): ----- -0.764 -1.527 0.106 -1.407 ----- RESID 42 (V): 7.100 -0.485 -0.317 -0.247 0.121 0.079 RESID 43 (N): 1.138 -0.200 0.962 0.234 -1.201 -0.861 RESID 44 (V): 1.039 -0.195 -0.737 -0.859 -1.642 0.117 RESID 45 (K): 3.285 -0.020 ----- 0.989 -0.084 -0.173 RESID 46 (P): ----- -0.055 -1.216 0.519 -0.434 ----- RESID 47 (A): 4.055 -0.016 -0.994 0.490 -1.524 0.029 RESID 48 (P): ----- -0.702 -0.408 1.067 -0.185 ----- RESID 49 (E): -1.376 0.175 -0.833 -0.620 -0.558 0.547 RESID 50 (K): 3.171 0.296 -1.539 -1.852 0.403 0.338 RESID 51 (R): 0.995 -0.103 0.221 2.188 -1.022 -0.046 RESID 52 (E): 1.749 0.890 -0.147 -1.065 ----- 0.489 RESID 53 (F): -0.211 0.489 0.083 1.347 1.950 1.022 RESID 54 (W): 3.111 1.079 1.979 -0.851 0.620 0.367 RESID 55 (G): 1.482 ----- ----- 2.130 ----- 1.222 RESID 57 (W): ----- 0.405 ----- 2.987 ----- ----- RESID 58 (M): -1.097 -0.713 ----- 1.349 1.796 1.351 RESID 59 (E): ----- 0.698 0.470 0.157 ----- ----- RESID 60 (L): 6.320 0.993 1.030 -0.876 2.149 2.025 RESID 61 (E): 3.019 0.424 -0.549 0.542 -0.908 0.728 RESID 62 (A): -0.651 -0.195 -1.189 0.378 2.697 0.284 RESID 63 (Q): -0.612 0.537 -2.323 -0.859 -0.058 0.157 RESID 64 (E): 1.134 -0.414 0.196 1.740 -0.205 0.182 RESID 65 (K): -1.066 0.137 1.172 -0.775 1.601 0.693 RESID 66 (R): -1.907 0.168 -0.863 -1.944 0.011 -0.142 RESID 67 (F): 2.329 0.772 1.737 -1.299 -2.148 0.046 RESID 68 (T): -7.235 1.390 2.832 -3.059 -0.649 0.712 RESID 69 (Y): -9.190 1.055 0.557 0.337 4.071 -0.255 RESID 70 (R): -2.460 1.358 1.094 0.567 -1.685 0.071 RESID 71 (Y): -2.063 ----- ----- -2.297 ----- 0.702 RESID 72 (Q): ----- -0.325 ----- 0.325 -1.401 ----- RESID 73 (F): ----- 1.298 1.967 -4.476 -0.562 ----- RESID 74 (G): 0.100 ----- ----- 2.532 ----- 1.489 RESID 75 (L): ----- 0.354 -0.418 -0.805 0.684 ----- RESID 76 (F): 8.582 -0.646 0.686 0.588 ----- 1.300 RESID 77 (D): -1.911 -0.034 2.277 -1.363 -0.556 -0.193 RESID 78 (K): -2.436 0.221 -0.321 -0.699 -1.115 0.686 RESID 79 (E): 1.228 0.034 -0.511 -0.601 0.649 -0.115 RESID 80 (G): 2.315 ----- -1.471 -0.099 ----- 0.138 RESID 81 (N): 0.362 -0.043 -1.124 -1.020 -0.129 -0.249 RESID 82 (W): -1.221 0.687 1.959 -1.150 ----- 0.007 RESID 83 (T): -5.972 0.688 1.070 -0.420 1.163 1.220 RESID 84 (V): 3.760 -0.115 0.696 2.977 0.065 1.318 RESID 85 (V): 1.053 0.233 ----- -0.467 2.135 -0.747 RESID 86 (P): ----- -0.010 0.082 0.231 -0.339 ----- RESID 87 (I): 2.421 0.685 0.289 0.319 0.544 0.445 RESID 88 (N): -6.093 -0.330 ----- -0.308 -1.767 0.292 RESID 90 (T): ----- -0.065 0.207 0.411 -0.356 ----- RESID 91 (E): 0.888 0.068 0.643 0.395 0.184 0.746 RESID 92 (V): -0.173 -0.260 -0.691 0.343 -0.021 -0.789 RESID 93 (V): -0.261 -0.294 -0.195 1.117 0.295 0.365 RESID 94 (E): -0.032 -0.004 0.249 0.310 0.359 0.301 RESID 95 (R): -0.368 0.141 0.701 -0.923 -0.052 -0.522 RESID 96 (L): 4.873 -0.649 -2.054 1.582 -2.153 0.871 RESID 97 (E): -1.310 -0.245 -1.518 0.866 -1.231 0.551 RESID 98 (Y): -0.909 -0.172 1.650 0.396 -0.238 0.517 RESID 99 (T): -5.256 0.266 1.379 -1.406 0.873 0.260 RESID 100 (L): 5.337 -0.685 -0.515 -0.493 -0.250 -0.141 RESID 101 (R): -0.160 -0.472 0.175 1.516 -0.287 0.770 RESID 102 (E): 0.872 -0.111 -0.794 -0.077 1.046 0.292 RESID 103 (F): -0.726 -0.263 -1.732 -0.735 0.077 -0.849 RESID 104 (H): 0.138 -1.220 -2.022 0.903 1.757 0.909 RESID 105 (E): -1.594 -0.444 -0.761 -0.294 -0.278 -0.088 RESID 106 (K): -1.060 -0.076 0.751 -0.185 0.625 -0.638 RESID 107 (L): 1.561 -0.627 -1.557 0.332 0.349 0.219 RESID 108 (R): 0.072 -0.459 0.477 1.269 0.084 0.449 RESID 109 (D): -0.044 0.019 0.339 -0.030 -0.598 0.382 RESID 110 (L): 2.035 0.175 1.285 -0.210 -0.630 0.287 RESID 111 (L): 3.118 -0.072 0.466 0.734 -2.091 0.775 RESID 112 (I): 5.070 0.296 3.378 -0.166 -0.446 0.691 RESID 113 (S): 3.995 0.181 -1.095 0.333 -0.605 0.012 RESID 114 (M): 3.910 0.075 -0.912 0.221 0.610 0.205 RESID 115 (E): -1.480 -0.056 -0.368 0.477 -0.572 0.649 RESID 116 (L): -0.715 0.061 -1.470 -0.275 2.306 0.124 RESID 117 (A): -3.556 0.183 -0.720 -1.671 1.099 -0.983 RESID 118 (L): -1.036 -0.287 -0.496 -0.308 -2.336 -0.132 RESID 119 (E): 4.285 0.199 -2.597 -0.588 0.340 -0.098 RESID 120 (P): ----- 0.121 0.351 -0.673 -0.146 ----- RESID 121 (S): 3.285 -0.196 -0.749 1.740 -1.009 0.568 RESID 122 (D): -5.111 -0.146 -0.228 0.767 -0.362 -0.041 RESID 123 (D): -2.739 0.033 -0.999 -2.624 -1.131 0.397 RESID 124 (F): 3.203 0.451 -1.224 -2.022 1.354 0.173 RESID 125 (N): 2.540 -0.060 0.524 0.463 1.114 -0.997 RESID 126 (D): 0.801 -0.240 1.153 0.356 -1.351 -1.306 RESID 127 (E): 9.323 -0.270 ----- 1.675 ----- -0.077 RESID 128 (P): ----- -0.001 -0.664 1.012 -0.407 ----- RESID 129 (V): 6.117 0.023 -2.656 -1.698 0.041 -0.154 RESID 130 (K): -0.563 0.309 -1.492 -2.991 3.279 -0.281 RESID 131 (L): ----- -0.397 0.270 -0.303 -1.029 ----- RESID 132 (S): 2.764 0.067 -1.035 1.363 1.258 0.925 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 106 Average Difference: -0.639 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 131 Average Difference: -0.079 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 111 Average Difference: 0.107 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 127 Average Difference: -0.047 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 111 Average Difference: 0.053 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 106 Average Difference: -0.204 +/- 0.647 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 114.287 3.993 RESID 2 (T): HA 4.550 4.550 4.580 -0.030 RESID 2 (T): C 174.150 174.150 174.501 -0.351 RESID 2 (T): CA 61.600 61.600 60.895 0.705 RESID 2 (T): CB 69.970 69.970 70.070 -0.100 RESID 2 (T): H 8.470 8.470 8.176 0.294 RESID 3 (L): N 125.130 125.130 121.240 3.890 RESID 3 (L): HA 4.660 4.660 4.553 0.106 RESID 3 (L): C 176.690 176.690 177.939 -1.249 RESID 3 (L): CA 53.540 53.540 53.511 0.029 RESID 3 (L): CB 40.050 40.050 40.935 -0.885 RESID 3 (L): H 8.580 8.580 8.140 0.440 RESID 4 (P): HA 4.360 4.360 4.382 -0.022 RESID 4 (P): CA 65.470 65.470 64.682 0.788 RESID 4 (P): CB 31.890 31.890 31.834 0.056 RESID 5 (S): HA 4.580 4.580 4.422 0.158 RESID 5 (S): C 175.510 175.510 175.454 0.056 RESID 5 (S): CA 59.410 59.410 58.715 0.695 RESID 5 (S): CB 63.110 63.110 63.143 -0.033 RESID 6 (G): N 112.010 112.010 108.007 4.003 RESID 6 (G): C 173.300 173.300 174.167 -0.867 RESID 6 (G): CA 44.530 44.530 45.044 -0.513 RESID 6 (G): H 8.620 8.620 7.651 0.969 RESID 7 (H): N 119.440 119.440 121.100 -1.660 RESID 7 (H): HA 4.680 4.680 4.958 -0.278 RESID 7 (H): CA 56.340 56.340 53.584 2.756 RESID 7 (H): CB 31.030 31.030 30.270 0.760 RESID 7 (H): H 7.170 7.170 8.017 -0.847 RESID 8 (P): HA 4.790 4.790 4.518 0.272 RESID 8 (P): C 178.140 178.140 177.289 0.851 RESID 8 (P): CA 62.850 62.850 63.045 -0.195 RESID 8 (P): CB 31.980 31.980 32.987 -1.007 RESID 9 (K): N 127.570 127.570 127.425 0.145 RESID 9 (K): HA 4.170 4.170 4.212 -0.042 RESID 9 (K): C 178.050 178.050 178.943 -0.893 RESID 9 (K): CA 60.830 60.830 60.674 0.156 RESID 9 (K): H 9.000 9.000 8.858 0.142 RESID 10 (S): N 113.610 113.610 114.447 -0.837 RESID 10 (S): HA 4.120 4.120 4.286 -0.166 RESID 10 (S): C 176.750 176.750 176.624 0.126 RESID 10 (S): CA 61.050 61.050 61.229 -0.179 RESID 10 (S): H 9.170 9.170 8.444 0.726 RESID 11 (R): N 122.220 122.220 121.384 0.836 RESID 11 (R): HA 4.150 4.150 4.159 -0.009 RESID 11 (R): C 177.890 177.890 178.227 -0.337 RESID 11 (R): CA 58.280 58.280 58.770 -0.490 RESID 11 (R): CB 30.010 30.010 29.754 0.256 RESID 11 (R): H 7.100 7.100 8.332 -1.232 RESID 12 (L): N 121.360 121.360 121.702 -0.342 RESID 12 (L): HA 3.570 3.570 3.696 -0.126 RESID 12 (L): C 177.890 177.890 178.717 -0.827 RESID 12 (L): CA 56.000 56.000 58.001 -2.001 RESID 12 (L): CB 39.440 39.440 41.093 -1.653 RESID 12 (L): H 7.220 7.220 7.997 -0.777 RESID 13 (I): N 118.920 118.920 119.431 -0.511 RESID 13 (I): HA 3.770 3.770 3.745 0.025 RESID 13 (I): C 179.060 179.060 178.697 0.363 RESID 13 (I): CA 65.130 65.130 64.894 0.236 RESID 13 (I): CB 36.430 36.430 36.665 -0.235 RESID 13 (I): H 8.590 8.590 8.660 -0.070 RESID 14 (K): N 121.950 121.950 119.648 2.302 RESID 14 (K): HA 4.130 4.130 4.066 0.064 RESID 14 (K): C 179.810 179.810 179.438 0.372 RESID 14 (K): CA 60.060 60.060 58.950 1.110 RESID 14 (K): CB 32.080 32.080 32.124 -0.044 RESID 14 (K): H 7.730 7.730 7.655 0.075 RESID 15 (K): N 119.750 119.750 119.634 0.116 RESID 15 (K): HA 4.120 4.120 3.942 0.178 RESID 15 (K): C 179.700 179.700 179.648 0.052 RESID 15 (K): CA 58.730 58.730 59.234 -0.504 RESID 15 (K): CB 31.950 31.950 32.201 -0.251 RESID 15 (K): H 7.800 7.800 8.063 -0.263 RESID 16 (F): N 117.660 117.660 118.629 -0.969 RESID 16 (F): HA 4.760 4.760 4.360 0.400 RESID 16 (F): C 180.960 180.960 178.136 2.824 RESID 16 (F): CA 56.640 56.640 60.271 -3.631 RESID 16 (F): CB 38.800 38.800 38.230 0.570 RESID 16 (F): H 9.130 9.130 8.610 0.520 RESID 17 (T): N 120.130 120.130 115.990 4.140 RESID 17 (T): HA 4.370 4.370 4.252 0.118 RESID 17 (T): C 175.550 175.550 176.244 -0.694 RESID 17 (T): CA 66.840 66.840 65.272 1.568 RESID 17 (T): CB 68.920 68.920 68.073 0.847 RESID 17 (T): H 8.940 8.940 7.830 1.110 RESID 18 (A): N 122.170 122.170 123.043 -0.873 RESID 18 (A): HA 4.380 4.380 4.289 0.091 RESID 18 (A): C 178.110 178.110 177.731 0.379 RESID 18 (A): CA 53.390 53.390 53.463 -0.073 RESID 18 (A): CB 18.300 18.300 18.449 -0.149 RESID 18 (A): H 7.310 7.310 7.692 -0.382 RESID 19 (L): N 116.080 116.080 116.006 0.074 RESID 19 (L): HA 4.370 4.370 4.465 -0.095 RESID 19 (L): C 176.620 176.620 176.189 0.431 RESID 19 (L): CA 56.630 56.630 53.983 2.647 RESID 19 (L): CB 42.420 42.420 42.077 0.343 RESID 19 (L): H 7.580 7.580 7.638 -0.058 RESID 20 (G): N 103.280 103.280 106.716 -3.436 RESID 20 (G): CA 44.060 44.060 45.128 -1.068 RESID 20 (G): H 7.650 7.650 7.430 0.220 RESID 21 (P): HA 4.870 4.870 4.417 0.453 RESID 21 (P): C 174.850 174.850 176.195 -1.345 RESID 21 (P): CA 63.140 63.140 62.338 0.802 RESID 21 (P): CB 28.900 28.900 32.015 -3.115 RESID 22 (Y): N 120.690 120.690 116.059 4.631 RESID 22 (Y): HA 5.180 5.180 4.416 0.764 RESID 22 (Y): C 176.340 176.340 175.752 0.588 RESID 22 (Y): CA 57.780 57.780 57.102 0.678 RESID 22 (Y): CB 41.500 41.500 38.019 3.481 RESID 22 (Y): H 7.680 7.680 7.723 -0.043 RESID 23 (I): N 119.130 119.130 122.217 -3.087 RESID 23 (I): HA 4.120 4.120 4.080 0.040 RESID 23 (I): C 174.210 174.210 176.470 -2.260 RESID 23 (I): CA 61.830 61.830 60.112 1.718 RESID 23 (I): CB 38.500 38.500 38.960 -0.460 RESID 23 (I): H 8.860 8.860 8.150 0.710 RESID 24 (R): N 126.540 126.540 128.715 -2.175 RESID 24 (R): C 177.290 177.290 175.936 1.354 RESID 24 (R): CA 52.090 52.090 55.785 -3.695 RESID 24 (R): H 8.100 8.100 8.568 -0.468 RESID 25 (E): N 126.990 126.990 127.108 -0.118 RESID 25 (E): HA 4.100 4.100 4.641 -0.541 RESID 25 (E): C 176.780 176.780 175.473 1.307 RESID 25 (E): CA 60.860 60.860 55.670 5.190 RESID 25 (E): CB 29.650 29.650 31.150 -1.500 RESID 25 (E): H 9.400 9.400 7.938 1.462 RESID 26 (G): N 109.830 109.830 108.371 1.459 RESID 26 (G): C 174.380 174.380 173.547 0.833 RESID 26 (G): CA 45.520 45.520 45.045 0.475 RESID 26 (G): H 8.070 8.070 8.235 -0.165 RESID 27 (Q): N 117.670 117.670 120.077 -2.407 RESID 27 (Q): HA 4.310 4.310 4.699 -0.389 RESID 27 (Q): C 175.350 175.350 175.539 -0.189 RESID 27 (Q): CA 55.320 55.320 55.344 -0.024 RESID 27 (Q): CB 29.340 29.340 28.025 1.315 RESID 27 (Q): H 7.690 7.690 8.484 -0.794 RESID 28 (C): N 119.770 119.770 116.609 3.161 RESID 28 (C): HA 4.540 4.540 4.654 -0.114 RESID 28 (C): C 173.480 173.480 174.742 -1.262 RESID 28 (C): CA 58.810 58.810 58.545 0.265 RESID 28 (C): CB 27.070 27.070 30.059 -2.990 RESID 28 (C): H 7.510 7.510 8.308 -0.798 RESID 29 (E): N 124.370 124.370 121.648 2.722 RESID 29 (E): HA 4.540 4.540 4.516 0.024 RESID 29 (E): C 174.810 174.810 174.094 0.716 RESID 29 (E): CA 55.560 55.560 55.276 0.284 RESID 29 (E): CB 30.030 30.030 30.611 -0.581 RESID 29 (E): H 7.840 7.840 7.548 0.292 RESID 31 (N): HA 4.580 4.580 4.737 -0.157 RESID 31 (N): CA 53.450 53.450 52.045 1.405 RESID 31 (N): CB 39.200 39.200 41.147 -1.947 RESID 32 (R): HA 5.510 5.510 4.262 1.248 RESID 32 (R): CA 55.050 55.050 55.240 -0.190 RESID 32 (R): CB 33.480 33.480 31.544 1.936 RESID 34 (F): HA 5.240 5.240 5.353 -0.113 RESID 34 (F): C 172.210 172.210 175.036 -2.826 RESID 34 (F): CA 57.690 57.690 56.975 0.715 RESID 34 (F): CB 44.100 44.100 40.321 3.779 RESID 35 (F): N 125.800 125.800 123.206 2.594 RESID 35 (F): HA 5.170 5.170 4.779 0.391 RESID 35 (F): C 173.110 173.110 174.519 -1.409 RESID 35 (F): CA 54.860 54.860 56.612 -1.752 RESID 35 (F): CB 43.250 43.250 42.158 1.092 RESID 35 (F): H 8.660 8.660 8.486 0.174 RESID 36 (D): N 120.960 120.960 123.456 -2.496 RESID 36 (D): HA 4.580 4.580 4.466 0.114 RESID 36 (D): CA 54.160 54.160 52.432 1.728 RESID 36 (D): CB 41.030 41.030 41.553 -0.523 RESID 36 (D): H 9.370 9.370 8.464 0.906 RESID 37 (C): HA 3.990 3.990 4.557 -0.567 RESID 37 (C): C 173.460 173.460 173.940 -0.480 RESID 37 (C): CA 57.610 57.610 58.238 -0.628 RESID 37 (C): CB 27.170 27.170 27.972 -0.802 RESID 38 (L): N 131.890 131.890 127.057 4.833 RESID 38 (L): HA 4.210 4.210 4.949 -0.739 RESID 38 (L): C 175.570 175.570 176.948 -1.378 RESID 38 (L): CA 53.530 53.530 54.158 -0.629 RESID 38 (L): CB 37.270 37.270 41.374 -4.104 RESID 38 (L): H 8.430 8.430 8.926 -0.496 RESID 39 (A): N 127.100 127.100 130.209 -3.109 RESID 39 (A): HA 4.340 4.340 4.447 -0.107 RESID 39 (A): C 178.500 178.500 177.004 1.496 RESID 39 (A): CA 55.380 55.380 53.840 1.540 RESID 39 (A): CB 21.110 21.110 19.923 1.187 RESID 39 (A): H 7.960 7.960 8.551 -0.591 RESID 40 (V): N 116.260 116.260 113.133 3.127 RESID 40 (V): HA 4.620 4.620 4.679 -0.059 RESID 40 (V): C 173.990 173.990 174.228 -0.238 RESID 40 (V): CA 60.940 60.940 58.852 2.088 RESID 40 (V): CB 36.480 36.480 34.621 1.859 RESID 40 (V): H 8.590 8.590 7.889 0.701 RESID 41 (C): HA 3.880 3.880 4.917 -1.037 RESID 41 (C): C 174.640 174.640 176.063 -1.423 RESID 41 (C): CA 59.280 59.280 57.608 1.672 RESID 41 (C): CB 26.700 26.700 30.620 -3.920 RESID 42 (V): N 131.320 131.320 121.293 10.027 RESID 42 (V): HA 3.480 3.480 3.881 -0.401 RESID 42 (V): C 176.270 176.270 175.985 0.285 RESID 42 (V): CA 65.390 65.390 64.626 0.764 RESID 42 (V): CB 31.840 31.840 31.422 0.418 RESID 42 (V): H 8.610 8.610 8.896 -0.286 RESID 43 (N): N 116.070 116.070 114.737 1.333 RESID 43 (N): HA 4.790 4.790 4.902 -0.112 RESID 43 (N): C 175.160 175.160 173.849 1.311 RESID 43 (N): CA 52.690 52.690 52.656 0.034 RESID 43 (N): CB 39.940 39.940 39.634 0.306 RESID 43 (N): H 7.280 7.280 7.641 -0.361 RESID 44 (V): N 121.350 121.350 114.378 6.972 RESID 44 (V): HA 4.120 4.120 4.322 -0.202 RESID 44 (V): C 175.460 175.460 176.688 -1.228 RESID 44 (V): CA 61.930 61.930 62.697 -0.767 RESID 44 (V): CB 31.630 31.630 32.611 -0.981 RESID 44 (V): H 8.520 8.520 8.326 0.194 RESID 45 (K): N 123.190 123.190 121.076 2.114 RESID 45 (K): HA 4.210 4.210 4.191 0.019 RESID 45 (K): CA 59.080 59.080 58.457 0.623 RESID 45 (K): CB 30.500 30.500 30.490 0.010 RESID 45 (K): H 8.100 8.100 8.331 -0.231 RESID 46 (P): HA 4.370 4.370 4.429 -0.059 RESID 46 (P): C 174.380 174.380 175.959 -1.579 RESID 46 (P): CA 63.060 63.060 62.418 0.642 RESID 46 (P): CB 31.660 31.660 32.182 -0.522 RESID 47 (A): N 124.500 124.500 122.926 1.574 RESID 47 (A): HA 4.470 4.470 4.242 0.228 RESID 47 (A): C 176.130 176.130 178.110 -1.980 RESID 47 (A): CA 50.740 50.740 51.824 -1.084 RESID 47 (A): CB 17.300 17.300 18.204 -0.904 RESID 47 (A): H 8.300 8.300 8.399 -0.099 RESID 48 (P): HA 3.810 3.810 4.240 -0.430 RESID 48 (P): C 178.270 178.270 178.335 -0.065 RESID 48 (P): CA 66.150 66.150 64.855 1.295 RESID 48 (P): CB 31.990 31.990 31.881 0.109 RESID 49 (E): N 116.300 116.300 118.321 -2.021 RESID 49 (E): HA 4.290 4.290 4.079 0.211 RESID 49 (E): C 176.550 176.550 177.057 -0.507 RESID 49 (E): CA 58.120 58.120 58.649 -0.529 RESID 49 (E): CB 28.290 28.290 28.508 -0.218 RESID 49 (E): H 9.390 9.390 8.946 0.444 RESID 50 (K): N 120.030 120.030 117.347 2.683 RESID 50 (K): HA 4.460 4.460 4.387 0.073 RESID 50 (K): C 175.070 175.070 176.329 -1.259 RESID 50 (K): CA 54.670 54.670 55.009 -0.339 RESID 50 (K): CB 33.170 33.170 32.727 0.443 RESID 50 (K): H 8.350 8.350 7.303 1.047 RESID 51 (R): N 119.720 119.720 121.336 -1.616 RESID 51 (R): HA 4.300 4.300 4.067 0.233 RESID 51 (R): C 174.530 174.530 174.899 -0.369 RESID 51 (R): CA 56.690 56.690 56.948 -0.258 RESID 51 (R): CB 32.000 32.000 31.113 0.887 RESID 51 (R): H 7.220 7.220 7.340 -0.120 RESID 52 (E): N 119.700 119.700 120.709 -1.009 RESID 52 (E): HA 4.690 4.690 4.085 0.605 RESID 52 (E): C 175.260 175.260 174.483 0.777 RESID 52 (E): CA 54.730 54.730 54.472 0.258 RESID 52 (E): H 8.690 8.690 8.391 0.299 RESID 53 (F): N 116.950 116.950 118.244 -1.294 RESID 53 (F): HA 5.160 5.160 4.860 0.300 RESID 53 (F): C 174.970 174.970 174.666 0.304 RESID 53 (F): CA 56.960 56.960 55.719 1.240 RESID 53 (F): CB 44.210 44.210 41.844 2.366 RESID 53 (F): H 8.590 8.590 8.086 0.504 RESID 54 (W): N 123.100 123.100 119.968 3.132 RESID 54 (W): HA 5.900 5.900 4.763 1.137 RESID 54 (W): C 177.820 177.820 176.439 1.381 RESID 54 (W): CA 56.240 56.240 57.391 -1.151 RESID 54 (W): CB 31.870 31.870 30.878 0.993 RESID 54 (W): H 9.520 9.520 8.891 0.629 RESID 55 (G): N 110.840 110.840 107.109 3.731 RESID 55 (G): CA 47.240 47.240 44.933 2.307 RESID 55 (G): H 9.550 9.550 8.401 1.149 RESID 57 (W): HA 5.210 5.210 4.865 0.345 RESID 57 (W): CA 57.700 57.700 55.711 1.989 RESID 58 (M): N 122.630 122.630 126.108 -3.478 RESID 58 (M): HA 4.370 4.370 5.193 -0.823 RESID 58 (M): CA 55.230 55.230 54.678 0.552 RESID 58 (M): CB 35.910 35.910 35.042 0.868 RESID 58 (M): H 9.680 9.680 8.489 1.191 RESID 59 (E): HA 5.430 5.430 4.881 0.549 RESID 59 (E): C 175.570 175.570 175.380 0.190 RESID 59 (E): CA 54.260 54.260 54.599 -0.339 RESID 60 (L): N 126.920 126.920 121.426 5.494 RESID 60 (L): HA 6.060 6.060 4.841 1.219 RESID 60 (L): C 176.470 176.470 175.201 1.269 RESID 60 (L): CA 52.610 52.610 53.510 -0.899 RESID 60 (L): CB 47.480 47.480 44.649 2.831 RESID 60 (L): H 9.610 9.610 8.198 1.412 RESID 61 (E): N 123.560 123.560 119.385 4.175 RESID 61 (E): HA 5.180 5.180 4.515 0.665 RESID 61 (E): C 174.930 174.930 175.756 -0.826 RESID 61 (E): CA 55.050 55.050 54.606 0.444 RESID 61 (E): CB 32.200 32.200 32.356 -0.156 RESID 61 (E): H 9.070 9.070 8.588 0.482 RESID 62 (A): N 129.830 129.830 129.264 0.566 RESID 62 (A): HA 3.120 3.120 3.011 0.109 RESID 62 (A): C 175.760 175.760 176.702 -0.942 RESID 62 (A): CA 52.680 52.680 52.617 0.063 RESID 62 (A): CB 21.330 21.330 19.185 2.145 RESID 62 (A): H 9.030 9.030 8.546 0.484 RESID 63 (Q): N 122.550 122.550 121.612 0.938 RESID 63 (Q): HA 4.750 4.750 4.374 0.376 RESID 63 (Q): C 175.470 175.470 176.754 -1.284 RESID 63 (Q): CA 53.940 53.940 54.612 -0.672 RESID 63 (Q): CB 29.650 29.650 30.814 -1.165 RESID 63 (Q): H 8.170 8.170 7.747 0.423 RESID 64 (E): N 120.760 120.760 119.604 1.156 RESID 64 (E): HA 3.550 3.550 4.142 -0.592 RESID 64 (E): C 176.740 176.740 177.040 -0.300 RESID 64 (E): CA 61.340 61.340 59.333 2.007 RESID 64 (E): CB 29.620 29.620 30.065 -0.445 RESID 64 (E): H 8.730 8.730 8.518 0.212 RESID 65 (K): N 112.820 112.820 113.123 -0.303 RESID 65 (K): HA 4.630 4.630 4.390 0.240 RESID 65 (K): C 175.960 175.960 175.384 0.576 RESID 65 (K): CA 54.790 54.790 56.058 -1.268 RESID 65 (K): CB 33.300 33.300 32.822 0.478 RESID 65 (K): H 8.750 8.750 7.961 0.789 RESID 66 (R): N 115.100 115.100 118.687 -3.587 RESID 66 (R): HA 5.300 5.300 4.538 0.762 RESID 66 (R): C 172.980 172.980 173.899 -0.919 RESID 66 (R): CA 53.530 53.530 55.299 -1.769 RESID 66 (R): CB 33.000 33.000 33.965 -0.965 RESID 66 (R): H 7.520 7.520 7.642 -0.122 RESID 67 (F): N 119.960 119.960 117.295 2.665 RESID 67 (F): HA 5.740 5.740 4.875 0.865 RESID 67 (F): C 176.040 176.040 173.903 2.137 RESID 67 (F): CA 56.120 56.120 57.900 -1.780 RESID 67 (F): CB 41.950 41.950 43.900 -1.950 RESID 67 (F): H 9.220 9.220 8.982 0.238 RESID 68 (T): N 111.030 111.030 120.273 -9.243 RESID 68 (T): HA 6.310 6.310 4.733 1.577 RESID 68 (T): C 175.340 175.340 173.049 2.291 RESID 68 (T): CA 57.990 57.990 60.113 -2.123 RESID 68 (T): CB 70.260 70.260 70.708 -0.448 RESID 68 (T): H 9.200 9.200 8.553 0.647 RESID 69 (Y): N 115.700 115.700 119.614 -3.914 RESID 69 (Y): HA 6.090 6.090 4.714 1.376 RESID 69 (Y): C 173.310 173.310 172.414 0.896 RESID 69 (Y): CA 55.500 55.500 57.087 -1.587 RESID 69 (Y): CB 44.600 44.600 40.086 4.514 RESID 69 (Y): H 8.190 8.190 8.540 -0.350 RESID 70 (R): N 115.070 115.070 122.499 -7.429 RESID 70 (R): HA 5.510 5.510 4.018 1.492 RESID 70 (R): C 175.220 175.220 173.721 1.499 RESID 70 (R): CA 55.150 55.150 54.860 0.290 RESID 70 (R): CB 32.780 32.780 33.708 -0.928 RESID 70 (R): H 8.160 8.160 8.435 -0.275 RESID 71 (Y): N 118.750 118.750 119.891 -1.141 RESID 71 (Y): CA 56.120 56.120 55.595 0.525 RESID 71 (Y): H 9.220 9.220 7.507 1.713 RESID 72 (Q): HA 4.420 4.420 4.647 -0.227 RESID 72 (Q): CA 54.850 54.850 54.223 0.627 RESID 72 (Q): CB 30.990 30.990 33.115 -2.125 RESID 73 (F): HA 5.830 5.830 4.561 1.269 RESID 73 (F): C 177.280 177.280 176.925 0.355 RESID 73 (F): CA 53.680 53.680 58.229 -4.549 RESID 73 (F): CB 39.800 39.800 40.476 -0.676 RESID 74 (G): N 108.520 108.520 109.929 -1.409 RESID 74 (G): CA 47.480 47.480 46.030 1.450 RESID 74 (G): H 9.350 9.350 8.289 1.061 RESID 75 (L): HA 5.370 5.370 5.092 0.278 RESID 75 (L): C 174.270 174.270 174.775 -0.505 RESID 75 (L): CA 53.790 53.790 54.792 -1.002 RESID 75 (L): CB 46.860 46.860 46.432 0.428 RESID 76 (F): N 135.230 135.230 126.766 8.464 RESID 76 (F): HA 4.340 4.340 4.845 -0.505 RESID 76 (F): C 174.690 174.690 174.044 0.646 RESID 76 (F): CA 56.900 56.900 55.689 1.211 RESID 76 (F): H 9.840 9.840 8.320 1.520 RESID 77 (D): N 125.580 125.580 127.658 -2.078 RESID 77 (D): HA 4.330 4.330 4.351 -0.021 RESID 77 (D): C 178.310 178.310 176.565 1.745 RESID 77 (D): CA 52.750 52.750 53.256 -0.506 RESID 77 (D): CB 42.460 42.460 43.694 -1.234 RESID 77 (D): H 7.940 7.940 7.962 -0.022 RESID 78 (K): N 116.610 116.610 119.293 -2.683 RESID 78 (K): HA 4.090 4.090 3.790 0.300 RESID 78 (K): C 176.910 176.910 177.029 -0.119 RESID 78 (K): CA 57.580 57.580 58.011 -0.431 RESID 78 (K): CB 31.030 31.030 32.168 -1.138 RESID 78 (K): H 9.030 9.030 8.256 0.774 RESID 79 (E): N 120.510 120.510 118.479 2.031 RESID 79 (E): HA 4.260 4.260 4.182 0.078 RESID 79 (E): C 176.160 176.160 177.052 -0.892 RESID 79 (E): CA 55.330 55.330 56.257 -0.927 RESID 79 (E): CB 29.420 29.420 29.219 0.201 RESID 79 (E): H 7.850 7.850 7.824 0.026 RESID 80 (G): N 109.610 109.610 108.047 1.563 RESID 80 (G): C 172.820 172.820 173.864 -1.044 RESID 80 (G): CA 45.380 45.380 45.546 -0.166 RESID 80 (G): H 7.800 7.800 7.387 0.413 RESID 81 (N): N 117.680 117.680 117.419 0.261 RESID 81 (N): HA 4.710 4.710 4.566 0.144 RESID 81 (N): C 174.110 174.110 174.837 -0.727 RESID 81 (N): CA 51.160 51.160 51.918 -0.758 RESID 81 (N): CB 40.160 40.160 39.833 0.327 RESID 81 (N): H 7.560 7.560 7.796 -0.236 RESID 82 (W): N 122.870 122.870 122.292 0.578 RESID 82 (W): HA 5.150 5.150 4.188 0.962 RESID 82 (W): C 177.480 177.480 176.736 0.744 RESID 82 (W): CA 57.260 57.260 56.545 0.715 RESID 82 (W): H 8.480 8.480 7.963 0.517 RESID 83 (T): N 118.050 118.050 121.119 -3.069 RESID 83 (T): HA 4.820 4.820 4.680 0.140 RESID 83 (T): C 173.630 173.630 172.888 0.742 RESID 83 (T): CA 60.470 60.470 62.129 -1.659 RESID 83 (T): CB 72.050 72.050 70.450 1.600 RESID 83 (T): H 9.280 9.280 8.542 0.738 RESID 84 (V): N 125.990 125.990 122.629 3.361 RESID 84 (V): HA 4.530 4.530 4.645 -0.115 RESID 84 (V): C 175.440 175.440 175.154 0.286 RESID 84 (V): CA 64.280 64.280 61.995 2.285 RESID 84 (V): CB 31.630 31.630 32.318 -0.688 RESID 84 (V): H 9.100 9.100 8.387 0.713 RESID 85 (V): N 124.640 124.640 122.415 2.225 RESID 85 (V): HA 4.970 4.970 4.872 0.098 RESID 85 (V): CA 58.050 58.050 58.472 -0.422 RESID 85 (V): CB 35.190 35.190 33.418 1.772 RESID 85 (V): H 7.430 7.430 8.464 -1.034 RESID 86 (P): HA 4.480 4.480 4.546 -0.066 RESID 86 (P): C 175.970 175.970 175.987 -0.017 RESID 86 (P): CA 62.920 62.920 62.873 0.047 RESID 86 (P): CB 31.930 31.930 32.173 -0.243 RESID 87 (I): N 123.980 123.980 122.560 1.420 RESID 87 (I): HA 3.920 3.920 3.737 0.183 RESID 87 (I): C 175.510 175.510 175.494 0.016 RESID 87 (I): CA 60.120 60.120 60.142 -0.021 RESID 87 (I): CB 37.550 37.550 37.341 0.209 RESID 87 (I): H 8.500 8.500 8.202 0.298 RESID 88 (N): N 119.050 119.050 125.491 -6.441 RESID 88 (N): HA 4.360 4.360 4.799 -0.439 RESID 88 (N): CA 52.210 52.210 52.832 -0.622 RESID 88 (N): CB 37.740 37.740 39.867 -2.127 RESID 88 (N): H 8.390 8.390 8.376 0.014 RESID 90 (T): HA 3.800 3.800 3.946 -0.146 RESID 90 (T): C 175.860 175.860 175.661 0.199 RESID 90 (T): CA 66.300 66.300 65.420 0.880 RESID 90 (T): CB 68.380 68.380 68.740 -0.360 RESID 91 (E): N 120.430 120.430 119.668 0.762 RESID 91 (E): HA 4.110 4.110 4.078 0.032 RESID 91 (E): C 179.320 179.320 178.879 0.441 RESID 91 (E): CA 59.460 59.460 59.025 0.435 RESID 91 (E): CB 29.040 29.040 28.935 0.105 RESID 91 (E): H 9.440 9.440 8.667 0.773 RESID 92 (V): N 119.810 119.810 119.584 0.226 RESID 92 (V): HA 3.620 3.620 3.845 -0.225 RESID 92 (V): C 177.270 177.270 177.995 -0.725 RESID 92 (V): CA 65.950 65.950 65.649 0.301 RESID 92 (V): CB 31.480 31.480 31.502 -0.022 RESID 92 (V): H 7.010 7.010 7.987 -0.977 RESID 93 (V): N 120.570 120.570 120.790 -0.220 RESID 93 (V): HA 3.290 3.290 3.595 -0.305 RESID 93 (V): C 177.970 177.970 177.724 0.246 RESID 93 (V): CA 67.350 67.350 66.921 0.429 RESID 93 (V): CB 31.460 31.460 31.841 -0.381 RESID 93 (V): H 7.720 7.720 7.468 0.252 RESID 94 (E): N 118.100 118.100 118.517 -0.417 RESID 94 (E): HA 4.110 4.110 4.263 -0.153 RESID 94 (E): C 179.420 179.420 179.019 0.401 RESID 94 (E): CA 59.650 59.650 59.493 0.157 RESID 94 (E): CB 29.390 29.390 29.368 0.022 RESID 94 (E): H 8.320 8.320 8.071 0.249 RESID 95 (R): N 120.330 120.330 120.849 -0.519 RESID 95 (R): HA 4.370 4.370 4.250 0.120 RESID 95 (R): C 179.510 179.510 178.654 0.856 RESID 95 (R): CA 57.540 57.540 58.398 -0.858 RESID 95 (R): CB 29.620 29.620 29.627 -0.007 RESID 95 (R): H 7.350 7.350 7.824 -0.474 RESID 96 (L): N 124.600 124.600 120.273 4.327 RESID 96 (L): HA 3.830 3.830 4.411 -0.581 RESID 96 (L): C 177.600 177.600 179.370 -1.770 RESID 96 (L): CA 59.290 59.290 57.882 1.408 RESID 96 (L): CB 39.600 39.600 41.379 -1.779 RESID 96 (L): H 8.600 8.600 8.291 0.309 RESID 97 (E): N 118.190 118.190 119.397 -1.207 RESID 97 (E): HA 3.740 3.740 4.054 -0.314 RESID 97 (E): C 177.630 177.630 178.932 -1.302 RESID 97 (E): CA 60.440 60.440 59.389 1.051 RESID 97 (E): CB 28.220 28.220 29.076 -0.856 RESID 97 (E): H 8.540 8.540 8.295 0.245 RESID 98 (Y): N 119.160 119.160 121.796 -2.636 RESID 98 (Y): HA 4.070 4.070 4.215 -0.145 RESID 98 (Y): C 179.010 179.010 177.281 1.729 RESID 98 (Y): CA 62.120 62.120 61.526 0.593 RESID 98 (Y): CB 38.790 38.790 38.940 -0.149 RESID 98 (Y): H 8.380 8.380 7.912 0.468 RESID 99 (T): N 109.220 109.220 114.352 -5.132 RESID 99 (T): HA 4.310 4.310 4.119 0.191 RESID 99 (T): C 178.320 178.320 177.018 1.302 RESID 99 (T): CA 64.890 64.890 66.448 -1.558 RESID 99 (T): CB 69.810 69.810 68.655 1.155 RESID 99 (T): H 8.480 8.480 8.226 0.254 RESID 100 (L): N 128.250 128.250 122.696 5.554 RESID 100 (L): HA 3.540 3.540 3.939 -0.399 RESID 100 (L): C 177.870 177.870 177.920 -0.050 RESID 100 (L): CA 58.200 58.200 57.712 0.487 RESID 100 (L): CB 41.460 41.460 41.364 0.097 RESID 100 (L): H 8.200 8.200 7.539 0.661 RESID 101 (R): N 118.550 118.550 119.682 -1.132 RESID 101 (R): HA 3.610 3.610 3.908 -0.298 RESID 101 (R): C 178.930 178.930 178.434 0.496 RESID 101 (R): CA 60.460 60.460 59.872 0.588 RESID 101 (R): CB 29.290 29.290 30.351 -1.061 RESID 101 (R): H 8.440 8.440 7.536 0.904 RESID 102 (E): N 119.760 119.760 119.006 0.754 RESID 102 (E): HA 3.920 3.920 3.945 -0.025 RESID 102 (E): C 178.360 178.360 178.886 -0.526 RESID 102 (E): CA 58.950 58.950 59.202 -0.252 RESID 102 (E): CB 30.020 30.020 28.711 1.309 RESID 102 (E): H 7.970 7.970 8.225 -0.255 RESID 103 (F): N 119.570 119.570 120.821 -1.251 RESID 103 (F): HA 3.920 3.920 4.349 -0.429 RESID 103 (F): C 175.350 175.350 177.109 -1.759 RESID 103 (F): CA 60.800 60.800 60.909 -0.109 RESID 103 (F): CB 39.540 39.540 39.809 -0.270 RESID 103 (F): H 7.630 7.630 7.809 -0.179 RESID 104 (H): N 119.160 119.160 119.674 -0.514 RESID 104 (H): HA 3.030 3.030 4.435 -1.405 RESID 104 (H): C 175.460 175.460 177.420 -1.960 RESID 104 (H): CA 60.710 60.710 59.434 1.276 RESID 104 (H): CB 31.730 31.730 29.701 2.029 RESID 104 (H): H 8.800 8.800 8.008 0.792 RESID 105 (E): N 117.900 117.900 118.801 -0.901 RESID 105 (E): HA 3.440 3.440 3.506 -0.066 RESID 105 (E): C 177.990 177.990 178.645 -0.655 RESID 105 (E): CA 59.610 59.610 59.150 0.460 RESID 105 (E): CB 29.300 29.300 29.583 -0.283 RESID 105 (E): H 7.890 7.890 8.050 -0.160 RESID 106 (K): N 117.260 117.260 118.934 -1.674 RESID 106 (K): HA 3.970 3.970 3.986 -0.016 RESID 106 (K): C 179.570 179.570 178.735 0.835 RESID 106 (K): CA 58.710 58.710 58.934 -0.224 RESID 106 (K): CB 32.780 32.780 32.124 0.656 RESID 106 (K): H 6.870 6.870 7.430 -0.560 RESID 107 (L): N 123.180 123.180 121.254 1.926 RESID 107 (L): HA 3.450 3.450 4.020 -0.570 RESID 107 (L): C 177.170 177.170 178.603 -1.433 RESID 107 (L): CA 57.340 57.340 57.230 0.110 RESID 107 (L): CB 41.240 41.240 41.090 0.150 RESID 107 (L): H 8.020 8.020 7.719 0.301 RESID 108 (R): N 120.070 120.070 119.782 0.288 RESID 108 (R): HA 3.410 3.410 3.770 -0.360 RESID 108 (R): C 178.460 178.460 178.080 0.380 RESID 108 (R): CA 59.640 59.640 60.386 -0.746 RESID 108 (R): CB 29.210 29.210 29.831 -0.622 RESID 108 (R): H 8.680 8.680 7.624 1.056 RESID 109 (D): N 119.480 119.480 119.540 -0.060 RESID 109 (D): HA 4.310 4.310 4.302 0.008 RESID 109 (D): C 178.900 178.900 178.372 0.528 RESID 109 (D): CA 57.140 57.140 57.209 -0.069 RESID 109 (D): CB 39.870 39.870 40.510 -0.640 RESID 109 (D): H 7.890 7.890 7.567 0.323 RESID 110 (L): N 122.740 122.740 120.699 2.041 RESID 110 (L): HA 4.100 4.100 3.968 0.132 RESID 110 (L): C 179.830 179.830 178.622 1.208 RESID 110 (L): CA 57.680 57.680 57.929 -0.249 RESID 110 (L): CB 41.290 41.290 41.861 -0.571 RESID 110 (L): H 7.650 7.650 7.286 0.364 RESID 111 (L): N 122.170 122.170 119.140 3.030 RESID 111 (L): HA 3.830 3.830 3.766 0.064 RESID 111 (L): C 179.990 179.990 179.237 0.753 RESID 111 (L): CA 58.610 58.610 58.359 0.251 RESID 111 (L): CB 39.380 39.380 41.302 -1.922 RESID 111 (L): H 8.320 8.320 7.608 0.712 RESID 112 (I): N 122.490 122.490 119.203 3.287 RESID 112 (I): HA 3.970 3.970 3.598 0.372 RESID 112 (I): C 180.930 180.930 178.374 2.556 RESID 112 (I): CA 64.660 64.660 65.370 -0.710 RESID 112 (I): CB 37.320 37.320 37.832 -0.512 RESID 112 (I): H 8.790 8.790 8.340 0.450 RESID 113 (S): N 119.860 119.860 114.294 5.566 RESID 113 (S): HA 4.400 4.400 4.245 0.155 RESID 113 (S): C 174.520 174.520 175.763 -1.243 RESID 113 (S): CA 61.390 61.390 60.736 0.654 RESID 113 (S): CB 62.630 62.630 63.283 -0.653 RESID 113 (S): H 7.720 7.720 7.777 -0.057 RESID 114 (M): N 121.890 121.890 118.564 3.326 RESID 114 (M): HA 4.530 4.530 4.506 0.024 RESID 114 (M): C 173.850 173.850 175.446 -1.596 RESID 114 (M): CA 55.330 55.330 55.708 -0.378 RESID 114 (M): CB 34.040 34.040 33.644 0.397 RESID 114 (M): H 7.480 7.480 7.267 0.213 RESID 115 (E): N 114.160 114.160 115.573 -1.413 RESID 115 (E): HA 3.900 3.900 3.979 -0.079 RESID 115 (E): C 174.880 174.880 175.246 -0.366 RESID 115 (E): CA 57.270 57.270 56.881 0.389 RESID 115 (E): CB 26.510 26.510 26.844 -0.334 RESID 115 (E): H 8.110 8.110 7.931 0.179 RESID 116 (L): N 119.870 119.870 119.506 0.364 RESID 116 (L): HA 4.660 4.660 4.544 0.116 RESID 116 (L): C 174.910 174.910 176.373 -1.463 RESID 116 (L): CA 53.100 53.100 53.300 -0.200 RESID 116 (L): CB 45.570 45.570 43.517 2.053 RESID 116 (L): H 7.970 7.970 7.964 0.006 RESID 117 (A): N 123.730 123.730 127.860 -4.130 RESID 117 (A): HA 4.450 4.450 4.509 -0.059 RESID 117 (A): C 174.870 174.870 175.333 -0.463 RESID 117 (A): CA 50.870 50.870 51.779 -0.909 RESID 117 (A): CB 20.700 20.700 20.290 0.410 RESID 117 (A): H 7.530 7.530 8.316 -0.786 RESID 118 (L): N 121.610 121.610 122.716 -1.106 RESID 118 (L): HA 5.480 5.480 5.565 -0.085 RESID 118 (L): C 175.560 175.560 176.442 -0.882 RESID 118 (L): CA 53.840 53.840 54.743 -0.903 RESID 118 (L): CB 43.490 43.490 44.626 -1.136 RESID 118 (L): H 8.250 8.250 8.528 -0.278 RESID 119 (E): N 127.300 127.300 126.565 0.735 RESID 119 (E): HA 5.120 5.120 4.943 0.177 RESID 119 (E): C 171.510 171.510 174.206 -2.696 RESID 119 (E): CA 52.970 52.970 53.876 -0.906 RESID 119 (E): CB 32.870 32.870 32.314 0.556 RESID 119 (E): H 8.730 8.730 8.825 -0.095 RESID 120 (P): HA 4.570 4.570 4.476 0.094 RESID 120 (P): C 176.420 176.420 176.518 -0.098 RESID 120 (P): CA 61.760 61.760 62.505 -0.745 RESID 120 (P): CB 32.390 32.390 32.380 0.010 RESID 121 (S): N 117.040 117.040 114.869 2.171 RESID 121 (S): HA 4.060 4.060 4.607 -0.547 RESID 121 (S): C 175.150 175.150 174.583 0.567 RESID 121 (S): CA 59.230 59.230 57.257 1.973 RESID 121 (S): CB 62.970 62.970 65.048 -2.078 RESID 121 (S): H 8.690 8.690 8.203 0.487 RESID 122 (D): N 124.140 124.140 125.237 -1.097 RESID 122 (D): HA 4.370 4.370 4.430 -0.060 RESID 122 (D): C 176.240 176.240 175.808 0.432 RESID 122 (D): CA 57.100 57.100 55.975 1.125 RESID 122 (D): CB 40.190 40.190 41.062 -0.872 RESID 122 (D): H 8.830 8.830 9.006 -0.176 RESID 123 (D): N 115.720 115.720 118.017 -2.297 RESID 123 (D): HA 4.620 4.620 4.625 -0.005 RESID 123 (D): C 174.850 174.850 175.154 -0.304 RESID 123 (D): CA 52.790 52.790 53.627 -0.836 RESID 123 (D): CB 40.270 40.270 39.823 0.447 RESID 123 (D): H 8.210 8.210 8.251 -0.041 RESID 124 (F): N 122.440 122.440 122.923 -0.483 RESID 124 (F): HA 5.030 5.030 4.486 0.544 RESID 124 (F): C 174.040 174.040 174.250 -0.210 RESID 124 (F): CA 56.040 56.040 57.352 -1.312 RESID 124 (F): CB 42.170 42.170 38.947 3.223 RESID 124 (F): H 8.060 8.060 7.609 0.451 RESID 125 (N): N 126.850 126.850 127.229 -0.379 RESID 125 (N): HA 4.740 4.740 4.684 0.057 RESID 125 (N): C 175.070 175.070 173.228 1.842 RESID 125 (N): CA 53.430 53.430 52.704 0.726 RESID 125 (N): CB 39.730 39.730 39.905 -0.175 RESID 125 (N): H 7.700 7.700 8.428 -0.728 RESID 126 (D): N 120.330 120.330 120.822 -0.492 RESID 126 (D): HA 4.130 4.130 4.475 -0.345 RESID 126 (D): C 176.280 176.280 174.240 2.040 RESID 126 (D): CA 56.030 56.030 53.817 2.213 RESID 126 (D): CB 39.100 39.100 41.565 -2.465 RESID 126 (D): H 7.300 7.300 8.000 -0.700 RESID 127 (E): N 127.840 127.840 119.718 8.122 RESID 127 (E): HA 4.360 4.360 4.520 -0.160 RESID 127 (E): CA 55.470 55.470 54.528 0.942 RESID 127 (E): H 8.320 8.320 8.272 0.048 RESID 128 (P): HA 4.670 4.670 4.374 0.296 RESID 128 (P): C 176.010 176.010 176.736 -0.726 RESID 128 (P): CA 63.630 63.630 62.595 1.035 RESID 128 (P): CB 31.940 31.940 32.459 -0.519 RESID 129 (V): N 122.940 122.940 115.284 7.656 RESID 129 (V): HA 3.990 3.990 3.829 0.161 RESID 129 (V): C 173.650 173.650 176.089 -2.439 RESID 129 (V): CA 60.980 60.980 62.225 -1.245 RESID 129 (V): CB 32.130 32.130 31.775 0.355 RESID 129 (V): H 7.990 7.990 7.797 0.193 RESID 130 (K): N 124.620 124.620 123.541 1.079 RESID 130 (K): HA 4.510 4.510 4.348 0.162 RESID 130 (K): C 174.900 174.900 175.991 -1.091 RESID 130 (K): CA 53.150 53.150 55.866 -2.716 RESID 130 (K): CB 34.510 34.510 31.370 3.140 RESID 130 (K): H 8.240 8.240 8.358 -0.118 RESID 131 (L): HA 3.800 3.800 4.199 -0.399 RESID 131 (L): C 178.400 178.400 178.342 0.058 RESID 131 (L): CA 56.050 56.050 56.343 -0.293 RESID 131 (L): CB 40.800 40.800 41.477 -0.678 RESID 132 (S): N 115.550 115.550 114.774 0.776 RESID 132 (S): HA 4.610 4.610 4.455 0.155 RESID 132 (S): C 172.970 172.970 174.491 -1.521 RESID 132 (S): CA 58.620 58.620 57.145 1.475 RESID 132 (S): CB 63.310 63.310 62.185 1.125 RESID 132 (S): H 9.070 9.070 7.956 1.114 N HA C CA CB H RESID 3 (L): 3.890 0.106 -1.249 0.029 -0.885 0.440 RESID 4 (P): ----- -0.022 ----- 0.788 0.056 ----- RESID 5 (S): ----- 0.158 0.056 0.695 -0.033 ----- RESID 6 (G): 4.003 ----- -0.867 -0.513 ----- 0.969 RESID 7 (H): -1.660 -0.278 ----- 2.756 0.760 -0.847 RESID 8 (P): ----- 0.272 0.851 -0.195 -1.007 ----- RESID 9 (K): 0.145 -0.042 -0.893 0.156 ----- 0.142 RESID 10 (S): -0.837 -0.166 0.126 -0.179 ----- 0.726 RESID 11 (R): 0.836 -0.009 -0.337 -0.490 0.256 -1.232 RESID 12 (L): -0.342 -0.126 -0.827 -2.001 -1.653 -0.777 RESID 13 (I): -0.511 0.025 0.363 0.236 -0.235 -0.070 RESID 14 (K): 2.302 0.064 0.372 1.110 -0.044 0.075 RESID 15 (K): 0.116 0.178 0.052 -0.504 -0.251 -0.263 RESID 16 (F): -0.969 0.400 2.824 -3.631 0.570 0.520 RESID 17 (T): 4.140 0.118 -0.694 1.568 0.847 1.110 RESID 18 (A): -0.873 0.091 0.379 -0.073 -0.149 -0.382 RESID 19 (L): 0.074 -0.095 0.431 2.647 0.343 -0.058 RESID 20 (G): -3.436 ----- ----- -1.068 ----- 0.220 RESID 21 (P): ----- 0.453 -1.345 0.802 -3.115 ----- RESID 22 (Y): 4.631 0.764 0.588 0.678 3.481 -0.043 RESID 23 (I): -3.087 0.040 -2.260 1.718 -0.460 0.710 RESID 24 (R): -2.175 ----- 1.354 -3.695 ----- -0.468 RESID 25 (E): -0.118 -0.541 1.307 5.190 -1.500 1.462 RESID 26 (G): 1.459 ----- 0.833 0.475 ----- -0.165 RESID 27 (Q): -2.407 -0.389 -0.189 -0.024 1.315 -0.794 RESID 28 (C): 3.161 -0.114 -1.262 0.265 -2.990 -0.798 RESID 29 (E): 2.722 0.024 0.716 0.284 -0.581 0.292 RESID 31 (N): ----- -0.157 ----- 1.405 -1.947 ----- RESID 32 (R): ----- 1.248 ----- -0.190 1.936 ----- RESID 34 (F): ----- -0.113 -2.826 0.715 3.779 ----- RESID 35 (F): 2.594 0.391 -1.409 -1.752 1.092 0.174 RESID 36 (D): -2.496 0.114 ----- 1.728 -0.523 0.906 RESID 37 (C): ----- -0.567 -0.480 -0.628 -0.802 ----- RESID 38 (L): 4.833 -0.739 -1.378 -0.629 -4.104 -0.496 RESID 39 (A): -3.109 -0.107 1.496 1.540 1.187 -0.591 RESID 40 (V): 3.127 -0.059 -0.238 2.088 1.859 0.701 RESID 41 (C): ----- -1.037 -1.423 1.672 -3.920 ----- RESID 42 (V): 10.027 -0.401 0.285 0.764 0.418 -0.286 RESID 43 (N): 1.333 -0.112 1.311 0.034 0.306 -0.361 RESID 44 (V): 6.972 -0.202 -1.228 -0.767 -0.981 0.194 RESID 45 (K): 2.114 0.019 ----- 0.623 0.010 -0.231 RESID 46 (P): ----- -0.059 -1.579 0.642 -0.522 ----- RESID 47 (A): 1.574 0.228 -1.980 -1.084 -0.904 -0.099 RESID 48 (P): ----- -0.430 -0.065 1.295 0.109 ----- RESID 49 (E): -2.021 0.211 -0.507 -0.529 -0.218 0.444 RESID 50 (K): 2.683 0.073 -1.259 -0.339 0.443 1.047 RESID 51 (R): -1.616 0.233 -0.369 -0.258 0.887 -0.120 RESID 52 (E): -1.009 0.605 0.777 0.258 ----- 0.299 RESID 53 (F): -1.294 0.300 0.304 1.240 2.366 0.504 RESID 54 (W): 3.132 1.137 1.381 -1.151 0.993 0.629 RESID 55 (G): 3.731 ----- ----- 2.307 ----- 1.149 RESID 57 (W): ----- 0.345 ----- 1.989 ----- ----- RESID 58 (M): -3.478 -0.823 ----- 0.552 0.868 1.191 RESID 59 (E): ----- 0.549 0.190 -0.339 ----- ----- RESID 60 (L): 5.494 1.219 1.269 -0.899 2.831 1.412 RESID 61 (E): 4.175 0.665 -0.826 0.444 -0.156 0.482 RESID 62 (A): 0.566 0.109 -0.942 0.063 2.145 0.484 RESID 63 (Q): 0.938 0.376 -1.284 -0.672 -1.165 0.423 RESID 64 (E): 1.156 -0.592 -0.300 2.007 -0.445 0.212 RESID 65 (K): -0.303 0.240 0.576 -1.268 0.478 0.789 RESID 66 (R): -3.587 0.762 -0.919 -1.769 -0.965 -0.122 RESID 67 (F): 2.665 0.865 2.137 -1.780 -1.950 0.238 RESID 68 (T): -9.243 1.577 2.291 -2.123 -0.448 0.647 RESID 69 (Y): -3.914 1.376 0.896 -1.587 4.514 -0.350 RESID 70 (R): -7.429 1.492 1.499 0.290 -0.928 -0.275 RESID 71 (Y): -1.141 ----- ----- 0.525 ----- 1.713 RESID 72 (Q): ----- -0.227 ----- 0.627 -2.125 ----- RESID 73 (F): ----- 1.269 0.355 -4.549 -0.676 ----- RESID 74 (G): -1.409 ----- ----- 1.450 ----- 1.061 RESID 75 (L): ----- 0.278 -0.505 -1.002 0.428 ----- RESID 76 (F): 8.464 -0.505 0.646 1.211 ----- 1.520 RESID 77 (D): -2.078 -0.021 1.745 -0.506 -1.234 -0.022 RESID 78 (K): -2.683 0.300 -0.119 -0.431 -1.138 0.774 RESID 79 (E): 2.031 0.078 -0.892 -0.927 0.201 0.026 RESID 80 (G): 1.563 ----- -1.044 -0.166 ----- 0.413 RESID 81 (N): 0.261 0.144 -0.727 -0.758 0.327 -0.236 RESID 82 (W): 0.578 0.962 0.744 0.715 ----- 0.517 RESID 83 (T): -3.069 0.140 0.742 -1.659 1.600 0.738 RESID 84 (V): 3.361 -0.115 0.286 2.285 -0.688 0.713 RESID 85 (V): 2.225 0.098 ----- -0.422 1.772 -1.034 RESID 86 (P): ----- -0.066 -0.017 0.047 -0.243 ----- RESID 87 (I): 1.420 0.183 0.016 -0.021 0.209 0.298 RESID 88 (N): -6.441 -0.439 ----- -0.622 -2.127 0.014 RESID 90 (T): ----- -0.146 0.199 0.880 -0.360 ----- RESID 91 (E): 0.762 0.032 0.441 0.435 0.105 0.773 RESID 92 (V): 0.226 -0.225 -0.725 0.301 -0.022 -0.977 RESID 93 (V): -0.220 -0.305 0.246 0.429 -0.381 0.252 RESID 94 (E): -0.417 -0.153 0.401 0.157 0.022 0.249 RESID 95 (R): -0.519 0.120 0.856 -0.858 -0.007 -0.474 RESID 96 (L): 4.327 -0.581 -1.770 1.408 -1.779 0.309 RESID 97 (E): -1.207 -0.314 -1.302 1.051 -0.856 0.245 RESID 98 (Y): -2.636 -0.145 1.729 0.593 -0.149 0.468 RESID 99 (T): -5.132 0.191 1.302 -1.558 1.155 0.254 RESID 100 (L): 5.554 -0.399 -0.050 0.487 0.097 0.661 RESID 101 (R): -1.132 -0.298 0.496 0.588 -1.061 0.904 RESID 102 (E): 0.754 -0.025 -0.526 -0.252 1.309 -0.255 RESID 103 (F): -1.251 -0.429 -1.759 -0.109 -0.270 -0.179 RESID 104 (H): -0.514 -1.405 -1.960 1.276 2.029 0.792 RESID 105 (E): -0.901 -0.066 -0.655 0.460 -0.283 -0.160 RESID 106 (K): -1.674 -0.016 0.835 -0.224 0.656 -0.560 RESID 107 (L): 1.926 -0.570 -1.433 0.110 0.150 0.301 RESID 108 (R): 0.288 -0.360 0.380 -0.746 -0.622 1.056 RESID 109 (D): -0.060 0.008 0.528 -0.069 -0.640 0.323 RESID 110 (L): 2.041 0.132 1.208 -0.249 -0.571 0.364 RESID 111 (L): 3.030 0.064 0.753 0.251 -1.922 0.712 RESID 112 (I): 3.287 0.372 2.556 -0.710 -0.512 0.450 RESID 113 (S): 5.566 0.155 -1.243 0.654 -0.653 -0.057 RESID 114 (M): 3.326 0.024 -1.596 -0.378 0.397 0.213 RESID 115 (E): -1.413 -0.079 -0.366 0.389 -0.334 0.179 RESID 116 (L): 0.364 0.116 -1.463 -0.200 2.053 0.006 RESID 117 (A): -4.130 -0.059 -0.463 -0.909 0.410 -0.786 RESID 118 (L): -1.106 -0.085 -0.882 -0.903 -1.136 -0.278 RESID 119 (E): 0.735 0.177 -2.696 -0.906 0.556 -0.095 RESID 120 (P): ----- 0.094 -0.098 -0.745 0.010 ----- RESID 121 (S): 2.171 -0.547 0.567 1.973 -2.078 0.487 RESID 122 (D): -1.097 -0.060 0.432 1.125 -0.872 -0.176 RESID 123 (D): -2.297 -0.005 -0.304 -0.836 0.447 -0.041 RESID 124 (F): -0.483 0.544 -0.210 -1.312 3.223 0.451 RESID 125 (N): -0.379 0.057 1.842 0.726 -0.175 -0.728 RESID 126 (D): -0.492 -0.345 2.040 2.213 -2.465 -0.700 RESID 127 (E): 8.122 -0.160 ----- 0.942 ----- 0.048 RESID 128 (P): ----- 0.296 -0.726 1.035 -0.519 ----- RESID 129 (V): 7.656 0.161 -2.439 -1.245 0.355 0.193 RESID 130 (K): 1.079 0.162 -1.091 -2.716 3.140 -0.118 RESID 131 (L): ----- -0.399 0.058 -0.293 -0.678 ----- RESID 132 (S): 0.776 0.155 -1.521 1.475 1.125 1.114 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 106 Average Difference: -0.572 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 131 Average Difference: -0.077 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 111 Average Difference: 0.106 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 127 Average Difference: -0.088 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 111 Average Difference: 0.035 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 106 Average Difference: -0.205 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 112.116 6.164 RESID 2 (T): HA 4.550 4.550 4.723 -0.173 RESID 2 (T): C 174.150 174.150 173.786 0.364 RESID 2 (T): CA 61.600 61.600 60.611 0.989 RESID 2 (T): CB 69.970 69.970 71.321 -1.351 RESID 2 (T): H 8.470 8.470 7.812 0.658 RESID 3 (L): N 125.130 125.130 122.294 2.836 RESID 3 (L): HA 4.660 4.660 4.597 0.063 RESID 3 (L): C 176.690 176.690 176.394 0.296 RESID 3 (L): CA 53.540 53.540 53.379 0.161 RESID 3 (L): CB 40.050 40.050 41.579 -1.529 RESID 3 (L): H 8.580 8.580 8.518 0.062 RESID 4 (P): HA 4.360 4.360 4.310 0.050 RESID 4 (P): CA 65.470 65.470 64.544 0.926 RESID 4 (P): CB 31.890 31.890 31.957 -0.067 RESID 5 (S): HA 4.580 4.580 4.321 0.259 RESID 5 (S): C 175.510 175.510 175.386 0.124 RESID 5 (S): CA 59.410 59.410 59.237 0.173 RESID 5 (S): CB 63.110 63.110 63.199 -0.089 RESID 6 (G): N 112.010 112.010 108.947 3.063 RESID 6 (G): C 173.300 173.300 174.073 -0.773 RESID 6 (G): CA 44.530 44.530 45.120 -0.590 RESID 6 (G): H 8.620 8.620 7.532 1.088 RESID 7 (H): N 119.440 119.440 120.417 -0.977 RESID 7 (H): HA 4.680 4.680 4.971 -0.291 RESID 7 (H): CA 56.340 56.340 53.177 3.163 RESID 7 (H): CB 31.030 31.030 30.440 0.590 RESID 7 (H): H 7.170 7.170 8.049 -0.879 RESID 8 (P): HA 4.790 4.790 4.543 0.247 RESID 8 (P): C 178.140 178.140 176.749 1.391 RESID 8 (P): CA 62.850 62.850 63.257 -0.407 RESID 8 (P): CB 31.980 31.980 32.794 -0.814 RESID 9 (K): N 127.570 127.570 125.940 1.630 RESID 9 (K): HA 4.170 4.170 4.177 -0.007 RESID 9 (K): C 178.050 178.050 178.579 -0.529 RESID 9 (K): CA 60.830 60.830 60.381 0.449 RESID 9 (K): H 9.000 9.000 8.217 0.783 RESID 10 (S): N 113.610 113.610 114.448 -0.838 RESID 10 (S): HA 4.120 4.120 4.144 -0.024 RESID 10 (S): C 176.750 176.750 176.407 0.343 RESID 10 (S): CA 61.050 61.050 63.017 -1.967 RESID 10 (S): H 9.170 9.170 8.478 0.692 RESID 11 (R): N 122.220 122.220 121.285 0.935 RESID 11 (R): HA 4.150 4.150 4.077 0.073 RESID 11 (R): C 177.890 177.890 178.360 -0.470 RESID 11 (R): CA 58.280 58.280 58.912 -0.632 RESID 11 (R): CB 30.010 30.010 29.849 0.161 RESID 11 (R): H 7.100 7.100 8.228 -1.128 RESID 12 (L): N 121.360 121.360 121.234 0.126 RESID 12 (L): HA 3.570 3.570 3.691 -0.121 RESID 12 (L): C 177.890 177.890 178.360 -0.470 RESID 12 (L): CA 56.000 56.000 58.024 -2.024 RESID 12 (L): CB 39.440 39.440 41.821 -2.381 RESID 12 (L): H 7.220 7.220 7.607 -0.387 RESID 13 (I): N 118.920 118.920 119.952 -1.032 RESID 13 (I): HA 3.770 3.770 3.793 -0.023 RESID 13 (I): C 179.060 179.060 178.776 0.284 RESID 13 (I): CA 65.130 65.130 64.733 0.397 RESID 13 (I): CB 36.430 36.430 36.708 -0.278 RESID 13 (I): H 8.590 8.590 8.790 -0.200 RESID 14 (K): N 121.950 121.950 118.588 3.362 RESID 14 (K): HA 4.130 4.130 4.141 -0.011 RESID 14 (K): C 179.810 179.810 178.789 1.021 RESID 14 (K): CA 60.060 60.060 58.636 1.424 RESID 14 (K): CB 32.080 32.080 32.071 0.010 RESID 14 (K): H 7.730 7.730 8.026 -0.296 RESID 15 (K): N 119.750 119.750 118.543 1.207 RESID 15 (K): HA 4.120 4.120 4.027 0.093 RESID 15 (K): C 179.700 179.700 179.409 0.291 RESID 15 (K): CA 58.730 58.730 59.029 -0.299 RESID 15 (K): CB 31.950 31.950 32.459 -0.509 RESID 15 (K): H 7.800 7.800 7.307 0.493 RESID 16 (F): N 117.660 117.660 118.711 -1.051 RESID 16 (F): HA 4.760 4.760 4.295 0.465 RESID 16 (F): C 180.960 180.960 178.194 2.766 RESID 16 (F): CA 56.640 56.640 59.947 -3.307 RESID 16 (F): CB 38.800 38.800 38.106 0.694 RESID 16 (F): H 9.130 9.130 8.549 0.581 RESID 17 (T): N 120.130 120.130 115.752 4.378 RESID 17 (T): HA 4.370 4.370 4.061 0.309 RESID 17 (T): C 175.550 175.550 176.002 -0.452 RESID 17 (T): CA 66.840 66.840 65.679 1.161 RESID 17 (T): CB 68.920 68.920 68.522 0.398 RESID 17 (T): H 8.940 8.940 7.672 1.268 RESID 18 (A): N 122.170 122.170 122.832 -0.662 RESID 18 (A): HA 4.380 4.380 4.224 0.156 RESID 18 (A): C 178.110 178.110 177.744 0.366 RESID 18 (A): CA 53.390 53.390 53.255 0.135 RESID 18 (A): CB 18.300 18.300 18.667 -0.367 RESID 18 (A): H 7.310 7.310 7.724 -0.414 RESID 19 (L): N 116.080 116.080 116.760 -0.680 RESID 19 (L): HA 4.370 4.370 4.418 -0.048 RESID 19 (L): C 176.620 176.620 176.136 0.484 RESID 19 (L): CA 56.630 56.630 54.024 2.606 RESID 19 (L): CB 42.420 42.420 42.118 0.302 RESID 19 (L): H 7.580 7.580 7.627 -0.047 RESID 20 (G): N 103.280 103.280 106.691 -3.411 RESID 20 (G): CA 44.060 44.060 44.918 -0.858 RESID 20 (G): H 7.650 7.650 7.314 0.336 RESID 21 (P): HA 4.870 4.870 4.352 0.518 RESID 21 (P): C 174.850 174.850 176.326 -1.476 RESID 21 (P): CA 63.140 63.140 62.370 0.770 RESID 21 (P): CB 28.900 28.900 32.347 -3.447 RESID 22 (Y): N 120.690 120.690 117.366 3.324 RESID 22 (Y): HA 5.180 5.180 4.349 0.831 RESID 22 (Y): C 176.340 176.340 176.925 -0.585 RESID 22 (Y): CA 57.780 57.780 59.592 -1.812 RESID 22 (Y): CB 41.500 41.500 38.225 3.275 RESID 22 (Y): H 7.680 7.680 8.179 -0.499 RESID 23 (I): N 119.130 119.130 123.341 -4.211 RESID 23 (I): HA 4.120 4.120 4.037 0.083 RESID 23 (I): C 174.210 174.210 176.642 -2.432 RESID 23 (I): CA 61.830 61.830 61.088 0.742 RESID 23 (I): CB 38.500 38.500 38.374 0.126 RESID 23 (I): H 8.860 8.860 8.680 0.180 RESID 24 (R): N 126.540 126.540 127.134 -0.594 RESID 24 (R): C 177.290 177.290 176.718 0.572 RESID 24 (R): CA 52.090 52.090 56.322 -4.232 RESID 24 (R): H 8.100 8.100 8.741 -0.641 RESID 25 (E): N 126.990 126.990 123.166 3.824 RESID 25 (E): HA 4.100 4.100 4.065 0.035 RESID 25 (E): C 176.780 176.780 176.743 0.037 RESID 25 (E): CA 60.860 60.860 58.295 2.565 RESID 25 (E): CB 29.650 29.650 29.998 -0.348 RESID 25 (E): H 9.400 9.400 8.214 1.186 RESID 26 (G): N 109.830 109.830 104.207 5.623 RESID 26 (G): C 174.380 174.380 174.621 -0.241 RESID 26 (G): CA 45.520 45.520 44.762 0.758 RESID 26 (G): H 8.070 8.070 7.868 0.202 RESID 27 (Q): N 117.670 117.670 122.033 -4.363 RESID 27 (Q): HA 4.310 4.310 4.294 0.016 RESID 27 (Q): C 175.350 175.350 177.019 -1.669 RESID 27 (Q): CA 55.320 55.320 56.640 -1.320 RESID 27 (Q): CB 29.340 29.340 29.299 0.041 RESID 27 (Q): H 7.690 7.690 8.423 -0.733 RESID 28 (C): N 119.770 119.770 120.123 -0.353 RESID 28 (C): HA 4.540 4.540 4.441 0.099 RESID 28 (C): C 173.480 173.480 175.399 -1.919 RESID 28 (C): CA 58.810 58.810 58.419 0.391 RESID 28 (C): CB 27.070 27.070 28.899 -1.829 RESID 28 (C): H 7.510 7.510 8.078 -0.568 RESID 29 (E): N 124.370 124.370 123.404 0.966 RESID 29 (E): HA 4.540 4.540 4.294 0.246 RESID 29 (E): C 174.810 174.810 174.997 -0.187 RESID 29 (E): CA 55.560 55.560 56.374 -0.814 RESID 29 (E): CB 30.030 30.030 29.175 0.855 RESID 29 (E): H 7.840 7.840 8.462 -0.622 RESID 31 (N): HA 4.580 4.580 4.717 -0.137 RESID 31 (N): CA 53.450 53.450 52.650 0.800 RESID 31 (N): CB 39.200 39.200 38.191 1.009 RESID 32 (R): HA 5.510 5.510 4.478 1.032 RESID 32 (R): CA 55.050 55.050 53.326 1.724 RESID 32 (R): CB 33.480 33.480 33.228 0.251 RESID 34 (F): HA 5.240 5.240 4.621 0.619 RESID 34 (F): C 172.210 172.210 174.377 -2.167 RESID 34 (F): CA 57.690 57.690 57.362 0.328 RESID 34 (F): CB 44.100 44.100 40.855 3.245 RESID 35 (F): N 125.800 125.800 119.837 5.963 RESID 35 (F): HA 5.170 5.170 4.719 0.451 RESID 35 (F): C 173.110 173.110 173.820 -0.710 RESID 35 (F): CA 54.860 54.860 57.318 -2.458 RESID 35 (F): CB 43.250 43.250 42.442 0.808 RESID 35 (F): H 8.660 8.660 8.583 0.077 RESID 36 (D): N 120.960 120.960 125.358 -4.398 RESID 36 (D): HA 4.580 4.580 4.799 -0.219 RESID 36 (D): CA 54.160 54.160 53.041 1.119 RESID 36 (D): CB 41.030 41.030 41.135 -0.105 RESID 36 (D): H 9.370 9.370 8.481 0.889 RESID 37 (C): HA 3.990 3.990 4.786 -0.796 RESID 37 (C): C 173.460 173.460 174.118 -0.658 RESID 37 (C): CA 57.610 57.610 57.240 0.370 RESID 37 (C): CB 27.170 27.170 30.002 -2.832 RESID 38 (L): N 131.890 131.890 126.569 5.321 RESID 38 (L): HA 4.210 4.210 4.834 -0.624 RESID 38 (L): C 175.570 175.570 177.005 -1.435 RESID 38 (L): CA 53.530 53.530 54.054 -0.524 RESID 38 (L): CB 37.270 37.270 40.920 -3.650 RESID 38 (L): H 8.430 8.430 8.818 -0.388 RESID 39 (A): N 127.100 127.100 130.574 -3.474 RESID 39 (A): HA 4.340 4.340 4.399 -0.059 RESID 39 (A): C 178.500 178.500 177.092 1.408 RESID 39 (A): CA 55.380 55.380 53.987 1.393 RESID 39 (A): CB 21.110 21.110 19.732 1.378 RESID 39 (A): H 7.960 7.960 8.559 -0.599 RESID 40 (V): N 116.260 116.260 112.814 3.446 RESID 40 (V): HA 4.620 4.620 4.707 -0.087 RESID 40 (V): C 173.990 173.990 174.258 -0.268 RESID 40 (V): CA 60.940 60.940 59.525 1.415 RESID 40 (V): CB 36.480 36.480 35.011 1.469 RESID 40 (V): H 8.590 8.590 7.944 0.646 RESID 41 (C): HA 3.880 3.880 5.189 -1.309 RESID 41 (C): C 174.640 174.640 176.695 -2.055 RESID 41 (C): CA 59.280 59.280 57.686 1.594 RESID 41 (C): CB 26.700 26.700 29.441 -2.741 RESID 42 (V): N 131.320 131.320 125.371 5.949 RESID 42 (V): HA 3.480 3.480 4.102 -0.622 RESID 42 (V): C 176.270 176.270 175.889 0.381 RESID 42 (V): CA 65.390 65.390 64.426 0.964 RESID 42 (V): CB 31.840 31.840 31.858 -0.018 RESID 42 (V): H 8.610 8.610 8.134 0.476 RESID 43 (N): N 116.070 116.070 114.212 1.858 RESID 43 (N): HA 4.790 4.790 4.840 -0.050 RESID 43 (N): C 175.160 175.160 173.479 1.681 RESID 43 (N): CA 52.690 52.690 53.137 -0.447 RESID 43 (N): CB 39.940 39.940 40.414 -0.474 RESID 43 (N): H 7.280 7.280 7.488 -0.208 RESID 44 (V): N 121.350 121.350 116.040 5.310 RESID 44 (V): HA 4.120 4.120 4.481 -0.361 RESID 44 (V): C 175.460 175.460 175.492 -0.032 RESID 44 (V): CA 61.930 61.930 62.166 -0.236 RESID 44 (V): CB 31.630 31.630 33.189 -1.559 RESID 44 (V): H 8.520 8.520 8.360 0.160 RESID 45 (K): N 123.190 123.190 120.516 2.674 RESID 45 (K): HA 4.210 4.210 4.295 -0.085 RESID 45 (K): CA 59.080 59.080 57.790 1.290 RESID 45 (K): CB 30.500 30.500 30.726 -0.226 RESID 45 (K): H 8.100 8.100 8.193 -0.093 RESID 46 (P): HA 4.370 4.370 4.423 -0.053 RESID 46 (P): C 174.380 174.380 175.793 -1.413 RESID 46 (P): CA 63.060 63.060 62.537 0.523 RESID 46 (P): CB 31.660 31.660 31.900 -0.240 RESID 47 (A): N 124.500 124.500 121.128 3.372 RESID 47 (A): HA 4.470 4.470 4.375 0.095 RESID 47 (A): C 176.130 176.130 177.892 -1.762 RESID 47 (A): CA 50.740 50.740 50.839 -0.099 RESID 47 (A): CB 17.300 17.300 18.492 -1.192 RESID 47 (A): H 8.300 8.300 8.280 0.020 RESID 48 (P): HA 3.810 3.810 4.240 -0.430 RESID 48 (P): C 178.270 178.270 178.131 0.139 RESID 48 (P): CA 66.150 66.150 64.686 1.464 RESID 48 (P): CB 31.990 31.990 31.859 0.131 RESID 49 (E): N 116.300 116.300 118.661 -2.361 RESID 49 (E): HA 4.290 4.290 4.084 0.206 RESID 49 (E): C 176.550 176.550 177.550 -1.000 RESID 49 (E): CA 58.120 58.120 58.949 -0.829 RESID 49 (E): CB 28.290 28.290 28.454 -0.164 RESID 49 (E): H 9.390 9.390 9.071 0.319 RESID 50 (K): N 120.030 120.030 117.466 2.564 RESID 50 (K): HA 4.460 4.460 4.413 0.047 RESID 50 (K): C 175.070 175.070 175.863 -0.793 RESID 50 (K): CA 54.670 54.670 55.078 -0.408 RESID 50 (K): CB 33.170 33.170 33.054 0.115 RESID 50 (K): H 8.350 8.350 7.243 1.107 RESID 51 (R): N 119.720 119.720 121.955 -2.235 RESID 51 (R): HA 4.300 4.300 4.034 0.266 RESID 51 (R): C 174.530 174.530 174.522 0.008 RESID 51 (R): CA 56.690 56.690 56.681 0.009 RESID 51 (R): CB 32.000 32.000 30.768 1.232 RESID 51 (R): H 7.220 7.220 7.450 -0.230 RESID 52 (E): N 119.700 119.700 119.581 0.119 RESID 52 (E): HA 4.690 4.690 4.018 0.672 RESID 52 (E): C 175.260 175.260 174.701 0.559 RESID 52 (E): CA 54.730 54.730 53.908 0.822 RESID 52 (E): H 8.690 8.690 7.849 0.841 RESID 53 (F): N 116.950 116.950 117.708 -0.758 RESID 53 (F): HA 5.160 5.160 4.999 0.161 RESID 53 (F): C 174.970 174.970 174.562 0.408 RESID 53 (F): CA 56.960 56.960 56.337 0.623 RESID 53 (F): CB 44.210 44.210 42.289 1.921 RESID 53 (F): H 8.590 8.590 7.856 0.734 RESID 54 (W): N 123.100 123.100 120.715 2.385 RESID 54 (W): HA 5.900 5.900 4.818 1.082 RESID 54 (W): C 177.820 177.820 176.204 1.616 RESID 54 (W): CA 56.240 56.240 57.502 -1.262 RESID 54 (W): CB 31.870 31.870 31.071 0.799 RESID 54 (W): H 9.520 9.520 9.222 0.298 RESID 55 (G): N 110.840 110.840 107.899 2.941 RESID 55 (G): CA 47.240 47.240 45.335 1.905 RESID 55 (G): H 9.550 9.550 8.401 1.149 RESID 57 (W): HA 5.210 5.210 4.894 0.316 RESID 57 (W): CA 57.700 57.700 55.845 1.855 RESID 58 (M): N 122.630 122.630 118.100 4.530 RESID 58 (M): HA 4.370 4.370 4.949 -0.579 RESID 58 (M): CA 55.230 55.230 54.581 0.649 RESID 58 (M): CB 35.910 35.910 35.121 0.789 RESID 58 (M): H 9.680 9.680 8.381 1.299 RESID 59 (E): HA 5.430 5.430 4.642 0.788 RESID 59 (E): C 175.570 175.570 174.871 0.699 RESID 59 (E): CA 54.260 54.260 55.631 -1.371 RESID 60 (L): N 126.920 126.920 119.012 7.908 RESID 60 (L): HA 6.060 6.060 4.910 1.150 RESID 60 (L): C 176.470 176.470 175.228 1.242 RESID 60 (L): CA 52.610 52.610 53.360 -0.750 RESID 60 (L): CB 47.480 47.480 45.312 2.168 RESID 60 (L): H 9.610 9.610 8.227 1.383 RESID 61 (E): N 123.560 123.560 120.506 3.054 RESID 61 (E): HA 5.180 5.180 4.555 0.625 RESID 61 (E): C 174.930 174.930 175.137 -0.207 RESID 61 (E): CA 55.050 55.050 54.918 0.132 RESID 61 (E): CB 32.200 32.200 32.819 -0.619 RESID 61 (E): H 9.070 9.070 8.655 0.415 RESID 62 (A): N 129.830 129.830 128.509 1.321 RESID 62 (A): HA 3.120 3.120 2.409 0.711 RESID 62 (A): C 175.760 175.760 176.897 -1.137 RESID 62 (A): CA 52.680 52.680 52.375 0.305 RESID 62 (A): CB 21.330 21.330 18.703 2.627 RESID 62 (A): H 9.030 9.030 8.444 0.586 RESID 63 (Q): N 122.550 122.550 123.757 -1.207 RESID 63 (Q): HA 4.750 4.750 4.171 0.579 RESID 63 (Q): C 175.470 175.470 177.692 -2.222 RESID 63 (Q): CA 53.940 53.940 55.126 -1.186 RESID 63 (Q): CB 29.650 29.650 29.586 0.064 RESID 63 (Q): H 8.170 8.170 7.660 0.510 RESID 64 (E): N 120.760 120.760 120.322 0.438 RESID 64 (E): HA 3.550 3.550 4.007 -0.457 RESID 64 (E): C 176.740 176.740 176.400 0.340 RESID 64 (E): CA 61.340 61.340 59.635 1.705 RESID 64 (E): CB 29.620 29.620 29.812 -0.192 RESID 64 (E): H 8.730 8.730 8.583 0.147 RESID 65 (K): N 112.820 112.820 114.129 -1.309 RESID 65 (K): HA 4.630 4.630 4.428 0.202 RESID 65 (K): C 175.960 175.960 174.987 0.973 RESID 65 (K): CA 54.790 54.790 56.001 -1.211 RESID 65 (K): CB 33.300 33.300 31.985 1.315 RESID 65 (K): H 8.750 8.750 7.932 0.818 RESID 66 (R): N 115.100 115.100 116.385 -1.285 RESID 66 (R): HA 5.300 5.300 4.605 0.695 RESID 66 (R): C 172.980 172.980 173.021 -0.041 RESID 66 (R): CA 53.530 53.530 55.519 -1.989 RESID 66 (R): CB 33.000 33.000 31.487 1.513 RESID 66 (R): H 7.520 7.520 7.115 0.405 RESID 67 (F): N 119.960 119.960 117.783 2.177 RESID 67 (F): HA 5.740 5.740 4.964 0.776 RESID 67 (F): C 176.040 176.040 174.539 1.501 RESID 67 (F): CA 56.120 56.120 57.665 -1.545 RESID 67 (F): CB 41.950 41.950 43.682 -1.732 RESID 67 (F): H 9.220 9.220 8.147 1.073 RESID 68 (T): N 111.030 111.030 116.762 -5.732 RESID 68 (T): HA 6.310 6.310 4.748 1.562 RESID 68 (T): C 175.340 175.340 172.770 2.570 RESID 68 (T): CA 57.990 57.990 59.562 -1.572 RESID 68 (T): CB 70.260 70.260 70.677 -0.417 RESID 68 (T): H 9.200 9.200 8.382 0.818 RESID 69 (Y): N 115.700 115.700 121.713 -6.013 RESID 69 (Y): HA 6.090 6.090 4.887 1.203 RESID 69 (Y): C 173.310 173.310 173.048 0.262 RESID 69 (Y): CA 55.500 55.500 56.423 -0.923 RESID 69 (Y): CB 44.600 44.600 40.646 3.954 RESID 69 (Y): H 8.190 8.190 9.102 -0.912 RESID 70 (R): N 115.070 115.070 121.106 -6.036 RESID 70 (R): HA 5.510 5.510 4.507 1.003 RESID 70 (R): C 175.220 175.220 175.088 0.132 RESID 70 (R): CA 55.150 55.150 53.841 1.309 RESID 70 (R): CB 32.780 32.780 34.041 -1.262 RESID 70 (R): H 8.160 8.160 8.199 -0.039 RESID 71 (Y): N 118.750 118.750 118.672 0.078 RESID 71 (Y): CA 56.120 56.120 56.714 -0.594 RESID 71 (Y): H 9.220 9.220 7.831 1.389 RESID 72 (Q): HA 4.420 4.420 4.674 -0.254 RESID 72 (Q): CA 54.850 54.850 54.319 0.531 RESID 72 (Q): CB 30.990 30.990 31.596 -0.606 RESID 73 (F): HA 5.830 5.830 4.429 1.401 RESID 73 (F): C 177.280 177.280 175.794 1.486 RESID 73 (F): CA 53.680 53.680 57.850 -4.170 RESID 73 (F): CB 39.800 39.800 40.963 -1.163 RESID 74 (G): N 108.520 108.520 108.110 0.410 RESID 74 (G): CA 47.480 47.480 45.301 2.179 RESID 74 (G): H 9.350 9.350 7.940 1.410 RESID 75 (L): HA 5.370 5.370 5.180 0.190 RESID 75 (L): C 174.270 174.270 175.336 -1.066 RESID 75 (L): CA 53.790 53.790 54.029 -0.239 RESID 75 (L): CB 46.860 46.860 46.016 0.844 RESID 76 (F): N 135.230 135.230 127.514 7.716 RESID 76 (F): HA 4.340 4.340 4.926 -0.586 RESID 76 (F): C 174.690 174.690 173.876 0.814 RESID 76 (F): CA 56.900 56.900 56.293 0.607 RESID 76 (F): H 9.840 9.840 8.385 1.455 RESID 77 (D): N 125.580 125.580 127.281 -1.701 RESID 77 (D): HA 4.330 4.330 4.421 -0.091 RESID 77 (D): C 178.310 178.310 177.116 1.194 RESID 77 (D): CA 52.750 52.750 52.619 0.131 RESID 77 (D): CB 42.460 42.460 43.519 -1.058 RESID 77 (D): H 7.940 7.940 8.186 -0.246 RESID 78 (K): N 116.610 116.610 121.162 -4.552 RESID 78 (K): HA 4.090 4.090 3.812 0.278 RESID 78 (K): C 176.910 176.910 176.911 -0.001 RESID 78 (K): CA 57.580 57.580 58.573 -0.993 RESID 78 (K): CB 31.030 31.030 32.012 -0.982 RESID 78 (K): H 9.030 9.030 8.475 0.555 RESID 79 (E): N 120.510 120.510 116.270 4.240 RESID 79 (E): HA 4.260 4.260 4.219 0.041 RESID 79 (E): C 176.160 176.160 176.629 -0.469 RESID 79 (E): CA 55.330 55.330 55.562 -0.232 RESID 79 (E): CB 29.420 29.420 29.189 0.231 RESID 79 (E): H 7.850 7.850 7.791 0.059 RESID 80 (G): N 109.610 109.610 108.721 0.889 RESID 80 (G): C 172.820 172.820 173.450 -0.630 RESID 80 (G): CA 45.380 45.380 45.539 -0.159 RESID 80 (G): H 7.800 7.800 7.454 0.346 RESID 81 (N): N 117.680 117.680 119.175 -1.495 RESID 81 (N): HA 4.710 4.710 4.541 0.169 RESID 81 (N): C 174.110 174.110 174.989 -0.879 RESID 81 (N): CA 51.160 51.160 52.882 -1.722 RESID 81 (N): CB 40.160 40.160 38.572 1.588 RESID 81 (N): H 7.560 7.560 7.854 -0.294 RESID 82 (W): N 122.870 122.870 124.809 -1.939 RESID 82 (W): HA 5.150 5.150 4.524 0.626 RESID 82 (W): C 177.480 177.480 175.595 1.885 RESID 82 (W): CA 57.260 57.260 56.965 0.295 RESID 82 (W): H 8.480 8.480 8.306 0.174 RESID 83 (T): N 118.050 118.050 121.055 -3.005 RESID 83 (T): HA 4.820 4.820 4.524 0.296 RESID 83 (T): C 173.630 173.630 173.865 -0.235 RESID 83 (T): CA 60.470 60.470 61.940 -1.470 RESID 83 (T): CB 72.050 72.050 71.802 0.248 RESID 83 (T): H 9.280 9.280 8.358 0.922 RESID 84 (V): N 125.990 125.990 123.018 2.972 RESID 84 (V): HA 4.530 4.530 4.383 0.147 RESID 84 (V): C 175.440 175.440 174.951 0.489 RESID 84 (V): CA 64.280 64.280 62.937 1.343 RESID 84 (V): CB 31.630 31.630 31.523 0.106 RESID 84 (V): H 9.100 9.100 8.618 0.482 RESID 85 (V): N 124.640 124.640 123.682 0.958 RESID 85 (V): HA 4.970 4.970 4.807 0.163 RESID 85 (V): CA 58.050 58.050 59.072 -1.022 RESID 85 (V): CB 35.190 35.190 32.520 2.670 RESID 85 (V): H 7.430 7.430 8.395 -0.965 RESID 86 (P): HA 4.480 4.480 4.598 -0.118 RESID 86 (P): C 175.970 175.970 175.861 0.109 RESID 86 (P): CA 62.920 62.920 62.792 0.128 RESID 86 (P): CB 31.930 31.930 32.173 -0.243 RESID 87 (I): N 123.980 123.980 121.516 2.464 RESID 87 (I): HA 3.920 3.920 3.483 0.437 RESID 87 (I): C 175.510 175.510 176.146 -0.636 RESID 87 (I): CA 60.120 60.120 59.847 0.273 RESID 87 (I): CB 37.550 37.550 38.381 -0.831 RESID 87 (I): H 8.500 8.500 8.043 0.457 RESID 88 (N): N 119.050 119.050 122.126 -3.076 RESID 88 (N): HA 4.360 4.360 4.536 -0.176 RESID 88 (N): CA 52.210 52.210 53.697 -1.486 RESID 88 (N): CB 37.740 37.740 38.962 -1.222 RESID 88 (N): H 8.390 8.390 8.045 0.345 RESID 90 (T): HA 3.800 3.800 3.922 -0.122 RESID 90 (T): C 175.860 175.860 175.950 -0.090 RESID 90 (T): CA 66.300 66.300 66.735 -0.435 RESID 90 (T): CB 68.380 68.380 68.595 -0.215 RESID 91 (E): N 120.430 120.430 119.385 1.045 RESID 91 (E): HA 4.110 4.110 4.063 0.047 RESID 91 (E): C 179.320 179.320 178.987 0.333 RESID 91 (E): CA 59.460 59.460 59.100 0.360 RESID 91 (E): CB 29.040 29.040 28.968 0.072 RESID 91 (E): H 9.440 9.440 8.695 0.745 RESID 92 (V): N 119.810 119.810 120.488 -0.678 RESID 92 (V): HA 3.620 3.620 3.809 -0.189 RESID 92 (V): C 177.270 177.270 177.770 -0.500 RESID 92 (V): CA 65.950 65.950 65.844 0.106 RESID 92 (V): CB 31.480 31.480 32.017 -0.536 RESID 92 (V): H 7.010 7.010 7.615 -0.605 RESID 93 (V): N 120.570 120.570 120.469 0.101 RESID 93 (V): HA 3.290 3.290 3.497 -0.207 RESID 93 (V): C 177.970 177.970 177.574 0.396 RESID 93 (V): CA 67.350 67.350 66.544 0.806 RESID 93 (V): CB 31.460 31.460 31.600 -0.140 RESID 93 (V): H 7.720 7.720 7.419 0.301 RESID 94 (E): N 118.100 118.100 118.627 -0.527 RESID 94 (E): HA 4.110 4.110 4.041 0.069 RESID 94 (E): C 179.420 179.420 178.887 0.533 RESID 94 (E): CA 59.650 59.650 59.681 -0.031 RESID 94 (E): CB 29.390 29.390 29.287 0.103 RESID 94 (E): H 8.320 8.320 8.373 -0.053 RESID 95 (R): N 120.330 120.330 120.704 -0.374 RESID 95 (R): HA 4.370 4.370 4.186 0.184 RESID 95 (R): C 179.510 179.510 178.892 0.618 RESID 95 (R): CA 57.540 57.540 58.674 -1.134 RESID 95 (R): CB 29.620 29.620 29.571 0.049 RESID 95 (R): H 7.350 7.350 7.883 -0.533 RESID 96 (L): N 124.600 124.600 119.847 4.753 RESID 96 (L): HA 3.830 3.830 4.408 -0.578 RESID 96 (L): C 177.600 177.600 179.522 -1.922 RESID 96 (L): CA 59.290 59.290 57.659 1.631 RESID 96 (L): CB 39.600 39.600 41.221 -1.621 RESID 96 (L): H 8.600 8.600 7.755 0.845 RESID 97 (E): N 118.190 118.190 119.562 -1.372 RESID 97 (E): HA 3.740 3.740 3.945 -0.205 RESID 97 (E): C 177.630 177.630 179.005 -1.375 RESID 97 (E): CA 60.440 60.440 59.868 0.572 RESID 97 (E): CB 28.220 28.220 29.783 -1.563 RESID 97 (E): H 8.540 8.540 8.554 -0.014 RESID 98 (Y): N 119.160 119.160 119.594 -0.434 RESID 98 (Y): HA 4.070 4.070 4.235 -0.165 RESID 98 (Y): C 179.010 179.010 177.521 1.489 RESID 98 (Y): CA 62.120 62.120 61.583 0.537 RESID 98 (Y): CB 38.790 38.790 38.810 -0.020 RESID 98 (Y): H 8.380 8.380 8.164 0.216 RESID 99 (T): N 109.220 109.220 114.580 -5.360 RESID 99 (T): HA 4.310 4.310 4.101 0.209 RESID 99 (T): C 178.320 178.320 176.687 1.633 RESID 99 (T): CA 64.890 64.890 65.100 -0.210 RESID 99 (T): CB 69.810 69.810 68.548 1.262 RESID 99 (T): H 8.480 8.480 7.839 0.641 RESID 100 (L): N 128.250 128.250 123.734 4.516 RESID 100 (L): HA 3.540 3.540 4.345 -0.805 RESID 100 (L): C 177.870 177.870 178.494 -0.624 RESID 100 (L): CA 58.200 58.200 58.901 -0.701 RESID 100 (L): CB 41.460 41.460 41.579 -0.119 RESID 100 (L): H 8.200 8.200 8.153 0.047 RESID 101 (R): N 118.550 118.550 118.078 0.472 RESID 101 (R): HA 3.610 3.610 4.055 -0.445 RESID 101 (R): C 178.930 178.930 178.846 0.084 RESID 101 (R): CA 60.460 60.460 59.020 1.440 RESID 101 (R): CB 29.290 29.290 29.817 -0.527 RESID 101 (R): H 8.440 8.440 7.604 0.836 RESID 102 (E): N 119.760 119.760 119.989 -0.229 RESID 102 (E): HA 3.920 3.920 4.062 -0.142 RESID 102 (E): C 178.360 178.360 179.014 -0.654 RESID 102 (E): CA 58.950 58.950 58.763 0.187 RESID 102 (E): CB 30.020 30.020 29.118 0.902 RESID 102 (E): H 7.970 7.970 7.545 0.425 RESID 103 (F): N 119.570 119.570 121.759 -2.189 RESID 103 (F): HA 3.920 3.920 4.144 -0.224 RESID 103 (F): C 175.350 175.350 177.324 -1.974 RESID 103 (F): CA 60.800 60.800 61.428 -0.628 RESID 103 (F): CB 39.540 39.540 39.230 0.310 RESID 103 (F): H 7.630 7.630 8.713 -1.083 RESID 104 (H): N 119.160 119.160 118.942 0.218 RESID 104 (H): HA 3.030 3.030 4.223 -1.193 RESID 104 (H): C 175.460 175.460 177.370 -1.910 RESID 104 (H): CA 60.710 60.710 60.049 0.661 RESID 104 (H): CB 31.730 31.730 30.251 1.479 RESID 104 (H): H 8.800 8.800 7.919 0.881 RESID 105 (E): N 117.900 117.900 119.237 -1.337 RESID 105 (E): HA 3.440 3.440 3.938 -0.498 RESID 105 (E): C 177.990 177.990 178.666 -0.676 RESID 105 (E): CA 59.610 59.610 59.241 0.369 RESID 105 (E): CB 29.300 29.300 29.609 -0.309 RESID 105 (E): H 7.890 7.890 7.749 0.141 RESID 106 (K): N 117.260 117.260 118.840 -1.580 RESID 106 (K): HA 3.970 3.970 4.023 -0.053 RESID 106 (K): C 179.570 179.570 178.998 0.572 RESID 106 (K): CA 58.710 58.710 58.870 -0.160 RESID 106 (K): CB 32.780 32.780 32.156 0.624 RESID 106 (K): H 6.870 6.870 8.032 -1.162 RESID 107 (L): N 123.180 123.180 121.339 1.841 RESID 107 (L): HA 3.450 3.450 4.019 -0.569 RESID 107 (L): C 177.170 177.170 178.445 -1.275 RESID 107 (L): CA 57.340 57.340 57.516 -0.176 RESID 107 (L): CB 41.240 41.240 41.938 -0.698 RESID 107 (L): H 8.020 8.020 7.872 0.148 RESID 108 (R): N 120.070 120.070 118.965 1.105 RESID 108 (R): HA 3.410 3.410 3.703 -0.293 RESID 108 (R): C 178.460 178.460 178.187 0.273 RESID 108 (R): CA 59.640 59.640 59.821 -0.181 RESID 108 (R): CB 29.210 29.210 29.156 0.054 RESID 108 (R): H 8.680 8.680 7.543 1.137 RESID 109 (D): N 119.480 119.480 118.194 1.286 RESID 109 (D): HA 4.310 4.310 4.391 -0.081 RESID 109 (D): C 178.900 178.900 178.490 0.410 RESID 109 (D): CA 57.140 57.140 57.120 0.020 RESID 109 (D): CB 39.870 39.870 40.359 -0.489 RESID 109 (D): H 7.890 7.890 7.969 -0.079 RESID 110 (L): N 122.740 122.740 120.762 1.978 RESID 110 (L): HA 4.100 4.100 4.058 0.042 RESID 110 (L): C 179.830 179.830 178.194 1.636 RESID 110 (L): CA 57.680 57.680 57.663 0.017 RESID 110 (L): CB 41.290 41.290 42.033 -0.743 RESID 110 (L): H 7.650 7.650 7.111 0.539 RESID 111 (L): N 122.170 122.170 119.200 2.970 RESID 111 (L): HA 3.830 3.830 3.713 0.117 RESID 111 (L): C 179.990 179.990 179.233 0.757 RESID 111 (L): CA 58.610 58.610 58.003 0.607 RESID 111 (L): CB 39.380 39.380 41.685 -2.305 RESID 111 (L): H 8.320 8.320 8.163 0.157 RESID 112 (I): N 122.490 122.490 118.507 3.983 RESID 112 (I): HA 3.970 3.970 3.664 0.306 RESID 112 (I): C 180.930 180.930 178.120 2.810 RESID 112 (I): CA 64.660 64.660 65.014 -0.354 RESID 112 (I): CB 37.320 37.320 37.895 -0.576 RESID 112 (I): H 8.790 8.790 8.397 0.393 RESID 113 (S): N 119.860 119.860 113.950 5.910 RESID 113 (S): HA 4.400 4.400 4.222 0.178 RESID 113 (S): C 174.520 174.520 175.828 -1.308 RESID 113 (S): CA 61.390 61.390 60.459 0.931 RESID 113 (S): CB 62.630 62.630 63.079 -0.449 RESID 113 (S): H 7.720 7.720 7.611 0.109 RESID 114 (M): N 121.890 121.890 118.325 3.565 RESID 114 (M): HA 4.530 4.530 4.516 0.014 RESID 114 (M): C 173.850 173.850 174.840 -0.990 RESID 114 (M): CA 55.330 55.330 55.580 -0.250 RESID 114 (M): CB 34.040 34.040 33.590 0.450 RESID 114 (M): H 7.480 7.480 7.300 0.180 RESID 115 (E): N 114.160 114.160 116.738 -2.578 RESID 115 (E): HA 3.900 3.900 3.966 -0.066 RESID 115 (E): C 174.880 174.880 175.490 -0.610 RESID 115 (E): CA 57.270 57.270 57.026 0.244 RESID 115 (E): CB 26.510 26.510 27.095 -0.585 RESID 115 (E): H 8.110 8.110 7.710 0.400 RESID 116 (L): N 119.870 119.870 119.082 0.788 RESID 116 (L): HA 4.660 4.660 4.671 -0.011 RESID 116 (L): C 174.910 174.910 175.741 -0.831 RESID 116 (L): CA 53.100 53.100 53.120 -0.020 RESID 116 (L): CB 45.570 45.570 44.163 1.407 RESID 116 (L): H 7.970 7.970 7.657 0.313 RESID 117 (A): N 123.730 123.730 122.715 1.015 RESID 117 (A): HA 4.450 4.450 4.462 -0.012 RESID 117 (A): C 174.870 174.870 176.151 -1.281 RESID 117 (A): CA 50.870 50.870 51.198 -0.328 RESID 117 (A): CB 20.700 20.700 20.427 0.273 RESID 117 (A): H 7.530 7.530 8.205 -0.675 RESID 118 (L): N 121.610 121.610 122.625 -1.015 RESID 118 (L): HA 5.480 5.480 4.792 0.688 RESID 118 (L): C 175.560 175.560 176.435 -0.875 RESID 118 (L): CA 53.840 53.840 54.292 -0.452 RESID 118 (L): CB 43.490 43.490 42.324 1.166 RESID 118 (L): H 8.250 8.250 8.584 -0.334 RESID 119 (E): N 127.300 127.300 125.632 1.668 RESID 119 (E): HA 5.120 5.120 4.997 0.123 RESID 119 (E): C 171.510 171.510 174.507 -2.997 RESID 119 (E): CA 52.970 52.970 53.358 -0.388 RESID 119 (E): CB 32.870 32.870 31.885 0.985 RESID 119 (E): H 8.730 8.730 8.705 0.025 RESID 120 (P): HA 4.570 4.570 4.597 -0.027 RESID 120 (P): C 176.420 176.420 176.821 -0.401 RESID 120 (P): CA 61.760 61.760 62.496 -0.736 RESID 120 (P): CB 32.390 32.390 32.663 -0.273 RESID 121 (S): N 117.040 117.040 114.464 2.576 RESID 121 (S): HA 4.060 4.060 4.340 -0.280 RESID 121 (S): C 175.150 175.150 175.768 -0.618 RESID 121 (S): CA 59.230 59.230 57.941 1.289 RESID 121 (S): CB 62.970 62.970 64.302 -1.332 RESID 121 (S): H 8.690 8.690 8.326 0.364 RESID 122 (D): N 124.140 124.140 123.517 0.623 RESID 122 (D): HA 4.370 4.370 4.453 -0.083 RESID 122 (D): C 176.240 176.240 175.921 0.319 RESID 122 (D): CA 57.100 57.100 56.599 0.501 RESID 122 (D): CB 40.190 40.190 40.786 -0.596 RESID 122 (D): H 8.830 8.830 8.877 -0.047 RESID 123 (D): N 115.720 115.720 114.584 1.136 RESID 123 (D): HA 4.620 4.620 4.554 0.066 RESID 123 (D): C 174.850 174.850 175.051 -0.201 RESID 123 (D): CA 52.790 52.790 53.484 -0.694 RESID 123 (D): CB 40.270 40.270 39.288 0.981 RESID 123 (D): H 8.210 8.210 8.018 0.192 RESID 124 (F): N 122.440 122.440 121.132 1.308 RESID 124 (F): HA 5.030 5.030 4.893 0.137 RESID 124 (F): C 174.040 174.040 174.302 -0.262 RESID 124 (F): CA 56.040 56.040 57.387 -1.347 RESID 124 (F): CB 42.170 42.170 40.334 1.836 RESID 124 (F): H 8.060 8.060 7.811 0.249 RESID 125 (N): N 126.850 126.850 124.804 2.046 RESID 125 (N): HA 4.740 4.740 4.661 0.079 RESID 125 (N): C 175.070 175.070 174.009 1.061 RESID 125 (N): CA 53.430 53.430 53.021 0.409 RESID 125 (N): CB 39.730 39.730 39.672 0.058 RESID 125 (N): H 7.700 7.700 8.735 -1.035 RESID 126 (D): N 120.330 120.330 118.407 1.923 RESID 126 (D): HA 4.130 4.130 4.355 -0.225 RESID 126 (D): C 176.280 176.280 174.387 1.893 RESID 126 (D): CA 56.030 56.030 53.460 2.570 RESID 126 (D): CB 39.100 39.100 42.230 -3.130 RESID 126 (D): H 7.300 7.300 7.353 -0.053 RESID 127 (E): N 127.840 127.840 120.049 7.791 RESID 127 (E): HA 4.360 4.360 4.165 0.195 RESID 127 (E): CA 55.470 55.470 55.960 -0.490 RESID 127 (E): H 8.320 8.320 8.280 0.040 RESID 128 (P): HA 4.670 4.670 4.522 0.148 RESID 128 (P): C 176.010 176.010 176.064 -0.054 RESID 128 (P): CA 63.630 63.630 62.162 1.468 RESID 128 (P): CB 31.940 31.940 32.513 -0.573 RESID 129 (V): N 122.940 122.940 121.559 1.381 RESID 129 (V): HA 3.990 3.990 3.815 0.175 RESID 129 (V): C 173.650 173.650 175.640 -1.990 RESID 129 (V): CA 60.980 60.980 62.191 -1.211 RESID 129 (V): CB 32.130 32.130 32.513 -0.383 RESID 129 (V): H 7.990 7.990 8.179 -0.189 RESID 130 (K): N 124.620 124.620 129.640 -5.020 RESID 130 (K): HA 4.510 4.510 4.142 0.368 RESID 130 (K): C 174.900 174.900 176.903 -2.003 RESID 130 (K): CA 53.150 53.150 56.432 -3.282 RESID 130 (K): CB 34.510 34.510 31.413 3.098 RESID 130 (K): H 8.240 8.240 8.425 -0.185 RESID 131 (L): HA 3.800 3.800 4.238 -0.438 RESID 131 (L): C 178.400 178.400 178.105 0.295 RESID 131 (L): CA 56.050 56.050 57.221 -1.171 RESID 131 (L): CB 40.800 40.800 41.971 -1.171 RESID 132 (S): N 115.550 115.550 113.246 2.304 RESID 132 (S): HA 4.610 4.610 4.492 0.118 RESID 132 (S): C 172.970 172.970 173.430 -0.460 RESID 132 (S): CA 58.620 58.620 58.112 0.508 RESID 132 (S): CB 63.310 63.310 61.970 1.340 RESID 132 (S): H 9.070 9.070 8.154 0.916 N HA C CA CB H RESID 3 (L): 2.836 0.063 0.296 0.161 -1.529 0.062 RESID 4 (P): ----- 0.050 ----- 0.926 -0.067 ----- RESID 5 (S): ----- 0.259 0.124 0.173 -0.089 ----- RESID 6 (G): 3.063 ----- -0.773 -0.590 ----- 1.088 RESID 7 (H): -0.977 -0.291 ----- 3.163 0.590 -0.879 RESID 8 (P): ----- 0.247 1.391 -0.407 -0.814 ----- RESID 9 (K): 1.630 -0.007 -0.529 0.449 ----- 0.783 RESID 10 (S): -0.838 -0.024 0.343 -1.967 ----- 0.692 RESID 11 (R): 0.935 0.073 -0.470 -0.632 0.161 -1.128 RESID 12 (L): 0.126 -0.121 -0.470 -2.024 -2.381 -0.387 RESID 13 (I): -1.032 -0.023 0.284 0.397 -0.278 -0.200 RESID 14 (K): 3.362 -0.011 1.021 1.424 0.010 -0.296 RESID 15 (K): 1.207 0.093 0.291 -0.299 -0.509 0.493 RESID 16 (F): -1.051 0.465 2.766 -3.307 0.694 0.581 RESID 17 (T): 4.378 0.309 -0.452 1.161 0.398 1.268 RESID 18 (A): -0.662 0.156 0.366 0.135 -0.367 -0.414 RESID 19 (L): -0.680 -0.048 0.484 2.606 0.302 -0.047 RESID 20 (G): -3.411 ----- ----- -0.858 ----- 0.336 RESID 21 (P): ----- 0.518 -1.476 0.770 -3.447 ----- RESID 22 (Y): 3.324 0.831 -0.585 -1.812 3.275 -0.499 RESID 23 (I): -4.211 0.083 -2.432 0.742 0.126 0.180 RESID 24 (R): -0.594 ----- 0.572 -4.232 ----- -0.641 RESID 25 (E): 3.824 0.035 0.037 2.565 -0.348 1.186 RESID 26 (G): 5.623 ----- -0.241 0.758 ----- 0.202 RESID 27 (Q): -4.363 0.016 -1.669 -1.320 0.041 -0.733 RESID 28 (C): -0.353 0.099 -1.919 0.391 -1.829 -0.568 RESID 29 (E): 0.966 0.246 -0.187 -0.814 0.855 -0.622 RESID 31 (N): ----- -0.137 ----- 0.800 1.009 ----- RESID 32 (R): ----- 1.032 ----- 1.724 0.251 ----- RESID 34 (F): ----- 0.619 -2.167 0.328 3.245 ----- RESID 35 (F): 5.963 0.451 -0.710 -2.458 0.808 0.077 RESID 36 (D): -4.398 -0.219 ----- 1.119 -0.105 0.889 RESID 37 (C): ----- -0.796 -0.658 0.370 -2.832 ----- RESID 38 (L): 5.321 -0.624 -1.435 -0.524 -3.650 -0.388 RESID 39 (A): -3.474 -0.059 1.408 1.393 1.378 -0.599 RESID 40 (V): 3.446 -0.087 -0.268 1.415 1.469 0.646 RESID 41 (C): ----- -1.309 -2.055 1.594 -2.741 ----- RESID 42 (V): 5.949 -0.622 0.381 0.964 -0.018 0.476 RESID 43 (N): 1.858 -0.050 1.681 -0.447 -0.474 -0.208 RESID 44 (V): 5.310 -0.361 -0.032 -0.236 -1.559 0.160 RESID 45 (K): 2.674 -0.085 ----- 1.290 -0.226 -0.093 RESID 46 (P): ----- -0.053 -1.413 0.523 -0.240 ----- RESID 47 (A): 3.372 0.095 -1.762 -0.099 -1.192 0.020 RESID 48 (P): ----- -0.430 0.139 1.464 0.131 ----- RESID 49 (E): -2.361 0.206 -1.000 -0.829 -0.164 0.319 RESID 50 (K): 2.564 0.047 -0.793 -0.408 0.115 1.107 RESID 51 (R): -2.235 0.266 0.008 0.009 1.232 -0.230 RESID 52 (E): 0.119 0.672 0.559 0.822 ----- 0.841 RESID 53 (F): -0.758 0.161 0.408 0.623 1.921 0.734 RESID 54 (W): 2.385 1.082 1.616 -1.262 0.799 0.298 RESID 55 (G): 2.941 ----- ----- 1.905 ----- 1.149 RESID 57 (W): ----- 0.316 ----- 1.855 ----- ----- RESID 58 (M): 4.530 -0.579 ----- 0.649 0.789 1.299 RESID 59 (E): ----- 0.788 0.699 -1.371 ----- ----- RESID 60 (L): 7.908 1.150 1.242 -0.750 2.168 1.383 RESID 61 (E): 3.054 0.625 -0.207 0.132 -0.619 0.415 RESID 62 (A): 1.321 0.711 -1.137 0.305 2.627 0.586 RESID 63 (Q): -1.207 0.579 -2.222 -1.186 0.064 0.510 RESID 64 (E): 0.438 -0.457 0.340 1.705 -0.192 0.147 RESID 65 (K): -1.309 0.202 0.973 -1.211 1.315 0.818 RESID 66 (R): -1.285 0.695 -0.041 -1.989 1.513 0.405 RESID 67 (F): 2.177 0.776 1.501 -1.545 -1.732 1.073 RESID 68 (T): -5.732 1.562 2.570 -1.572 -0.417 0.818 RESID 69 (Y): -6.013 1.203 0.262 -0.923 3.954 -0.912 RESID 70 (R): -6.036 1.003 0.132 1.309 -1.262 -0.039 RESID 71 (Y): 0.078 ----- ----- -0.594 ----- 1.389 RESID 72 (Q): ----- -0.254 ----- 0.531 -0.606 ----- RESID 73 (F): ----- 1.401 1.486 -4.170 -1.163 ----- RESID 74 (G): 0.410 ----- ----- 2.179 ----- 1.410 RESID 75 (L): ----- 0.190 -1.066 -0.239 0.844 ----- RESID 76 (F): 7.716 -0.586 0.814 0.607 ----- 1.455 RESID 77 (D): -1.701 -0.091 1.194 0.131 -1.058 -0.246 RESID 78 (K): -4.552 0.278 -0.001 -0.993 -0.982 0.555 RESID 79 (E): 4.240 0.041 -0.469 -0.232 0.231 0.059 RESID 80 (G): 0.889 ----- -0.630 -0.159 ----- 0.346 RESID 81 (N): -1.495 0.169 -0.879 -1.722 1.588 -0.294 RESID 82 (W): -1.939 0.626 1.885 0.295 ----- 0.174 RESID 83 (T): -3.005 0.296 -0.235 -1.470 0.248 0.922 RESID 84 (V): 2.972 0.147 0.489 1.343 0.106 0.482 RESID 85 (V): 0.958 0.163 ----- -1.022 2.670 -0.965 RESID 86 (P): ----- -0.118 0.109 0.128 -0.243 ----- RESID 87 (I): 2.464 0.437 -0.636 0.273 -0.831 0.457 RESID 88 (N): -3.076 -0.176 ----- -1.486 -1.222 0.345 RESID 90 (T): ----- -0.122 -0.090 -0.435 -0.215 ----- RESID 91 (E): 1.045 0.047 0.333 0.360 0.072 0.745 RESID 92 (V): -0.678 -0.189 -0.500 0.106 -0.536 -0.605 RESID 93 (V): 0.101 -0.207 0.396 0.806 -0.140 0.301 RESID 94 (E): -0.527 0.069 0.533 -0.031 0.103 -0.053 RESID 95 (R): -0.374 0.184 0.618 -1.134 0.049 -0.533 RESID 96 (L): 4.753 -0.578 -1.922 1.631 -1.621 0.845 RESID 97 (E): -1.372 -0.205 -1.375 0.572 -1.563 -0.014 RESID 98 (Y): -0.434 -0.165 1.489 0.537 -0.020 0.216 RESID 99 (T): -5.360 0.209 1.633 -0.210 1.262 0.641 RESID 100 (L): 4.516 -0.805 -0.624 -0.701 -0.119 0.047 RESID 101 (R): 0.472 -0.445 0.084 1.440 -0.527 0.836 RESID 102 (E): -0.229 -0.142 -0.654 0.187 0.902 0.425 RESID 103 (F): -2.189 -0.224 -1.974 -0.628 0.310 -1.083 RESID 104 (H): 0.218 -1.193 -1.910 0.661 1.479 0.881 RESID 105 (E): -1.337 -0.498 -0.676 0.369 -0.309 0.141 RESID 106 (K): -1.580 -0.053 0.572 -0.160 0.624 -1.162 RESID 107 (L): 1.841 -0.569 -1.275 -0.176 -0.698 0.148 RESID 108 (R): 1.105 -0.293 0.273 -0.181 0.054 1.137 RESID 109 (D): 1.286 -0.081 0.410 0.020 -0.489 -0.079 RESID 110 (L): 1.978 0.042 1.636 0.017 -0.743 0.539 RESID 111 (L): 2.970 0.117 0.757 0.607 -2.305 0.157 RESID 112 (I): 3.983 0.306 2.810 -0.354 -0.576 0.393 RESID 113 (S): 5.910 0.178 -1.308 0.931 -0.449 0.109 RESID 114 (M): 3.565 0.014 -0.990 -0.250 0.450 0.180 RESID 115 (E): -2.578 -0.066 -0.610 0.244 -0.585 0.400 RESID 116 (L): 0.788 -0.011 -0.831 -0.020 1.407 0.313 RESID 117 (A): 1.015 -0.012 -1.281 -0.328 0.273 -0.675 RESID 118 (L): -1.015 0.688 -0.875 -0.452 1.166 -0.334 RESID 119 (E): 1.668 0.123 -2.997 -0.388 0.985 0.025 RESID 120 (P): ----- -0.027 -0.401 -0.736 -0.273 ----- RESID 121 (S): 2.576 -0.280 -0.618 1.289 -1.332 0.364 RESID 122 (D): 0.623 -0.083 0.319 0.501 -0.596 -0.047 RESID 123 (D): 1.136 0.066 -0.201 -0.694 0.981 0.192 RESID 124 (F): 1.308 0.137 -0.262 -1.347 1.836 0.249 RESID 125 (N): 2.046 0.079 1.061 0.409 0.058 -1.035 RESID 126 (D): 1.923 -0.225 1.893 2.570 -3.130 -0.053 RESID 127 (E): 7.791 0.195 ----- -0.490 ----- 0.040 RESID 128 (P): ----- 0.148 -0.054 1.468 -0.573 ----- RESID 129 (V): 1.381 0.175 -1.990 -1.211 -0.383 -0.189 RESID 130 (K): -5.020 0.368 -2.003 -3.282 3.098 -0.185 RESID 131 (L): ----- -0.438 0.295 -1.171 -1.171 ----- RESID 132 (S): 2.304 0.118 -0.460 0.508 1.340 0.916 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 106 Average Difference: -0.805 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 131 Average Difference: -0.101 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 111 Average Difference: 0.122 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 127 Average Difference: 0.013 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 111 Average Difference: 0.014 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 106 Average Difference: -0.218 +/- 0.620 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 114.568 3.712 RESID 2 (T): HA 4.550 4.550 4.390 0.160 RESID 2 (T): C 174.150 174.150 175.233 -1.083 RESID 2 (T): CA 61.600 61.600 61.541 0.059 RESID 2 (T): CB 69.970 69.970 69.925 0.045 RESID 2 (T): H 8.470 8.470 7.709 0.761 RESID 3 (L): N 125.130 125.130 121.209 3.921 RESID 3 (L): HA 4.660 4.660 4.552 0.108 RESID 3 (L): C 176.690 176.690 178.133 -1.443 RESID 3 (L): CA 53.540 53.540 53.693 -0.153 RESID 3 (L): CB 40.050 40.050 41.018 -0.968 RESID 3 (L): H 8.580 8.580 8.320 0.260 RESID 4 (P): HA 4.360 4.360 4.347 0.013 RESID 4 (P): CA 65.470 65.470 64.829 0.641 RESID 4 (P): CB 31.890 31.890 31.688 0.202 RESID 5 (S): HA 4.580 4.580 4.361 0.219 RESID 5 (S): C 175.510 175.510 175.224 0.286 RESID 5 (S): CA 59.410 59.410 59.087 0.323 RESID 5 (S): CB 63.110 63.110 63.260 -0.150 RESID 6 (G): N 112.010 112.010 109.143 2.867 RESID 6 (G): C 173.300 173.300 174.169 -0.869 RESID 6 (G): CA 44.530 44.530 45.145 -0.615 RESID 6 (G): H 8.620 8.620 7.653 0.967 RESID 7 (H): N 119.440 119.440 120.449 -1.009 RESID 7 (H): HA 4.680 4.680 4.985 -0.305 RESID 7 (H): CA 56.340 56.340 53.548 2.792 RESID 7 (H): CB 31.030 31.030 30.303 0.727 RESID 7 (H): H 7.170 7.170 7.995 -0.825 RESID 8 (P): HA 4.790 4.790 4.579 0.211 RESID 8 (P): C 178.140 178.140 177.249 0.891 RESID 8 (P): CA 62.850 62.850 63.003 -0.153 RESID 8 (P): CB 31.980 31.980 32.776 -0.796 RESID 9 (K): N 127.570 127.570 126.621 0.949 RESID 9 (K): HA 4.170 4.170 4.163 0.007 RESID 9 (K): C 178.050 178.050 178.551 -0.501 RESID 9 (K): CA 60.830 60.830 59.678 1.152 RESID 9 (K): H 9.000 9.000 8.761 0.239 RESID 10 (S): N 113.610 113.610 115.694 -2.084 RESID 10 (S): HA 4.120 4.120 4.330 -0.210 RESID 10 (S): C 176.750 176.750 176.850 -0.100 RESID 10 (S): CA 61.050 61.050 61.023 0.027 RESID 10 (S): H 9.170 9.170 8.375 0.795 RESID 11 (R): N 122.220 122.220 122.208 0.012 RESID 11 (R): HA 4.150 4.150 4.157 -0.007 RESID 11 (R): C 177.890 177.890 178.590 -0.700 RESID 11 (R): CA 58.280 58.280 58.911 -0.631 RESID 11 (R): CB 30.010 30.010 29.699 0.311 RESID 11 (R): H 7.100 7.100 8.332 -1.232 RESID 12 (L): N 121.360 121.360 120.530 0.830 RESID 12 (L): HA 3.570 3.570 3.828 -0.258 RESID 12 (L): C 177.890 177.890 178.568 -0.678 RESID 12 (L): CA 56.000 56.000 58.127 -2.127 RESID 12 (L): CB 39.440 39.440 41.357 -1.917 RESID 12 (L): H 7.220 7.220 7.927 -0.707 RESID 13 (I): N 118.920 118.920 120.041 -1.121 RESID 13 (I): HA 3.770 3.770 3.944 -0.174 RESID 13 (I): C 179.060 179.060 178.719 0.341 RESID 13 (I): CA 65.130 65.130 64.765 0.365 RESID 13 (I): CB 36.430 36.430 36.915 -0.485 RESID 13 (I): H 8.590 8.590 8.076 0.514 RESID 14 (K): N 121.950 121.950 119.176 2.774 RESID 14 (K): HA 4.130 4.130 4.092 0.038 RESID 14 (K): C 179.810 179.810 178.931 0.879 RESID 14 (K): CA 60.060 60.060 59.126 0.934 RESID 14 (K): CB 32.080 32.080 32.102 -0.022 RESID 14 (K): H 7.730 7.730 8.260 -0.530 RESID 15 (K): N 119.750 119.750 118.630 1.120 RESID 15 (K): HA 4.120 4.120 4.042 0.078 RESID 15 (K): C 179.700 179.700 179.359 0.341 RESID 15 (K): CA 58.730 58.730 59.005 -0.275 RESID 15 (K): CB 31.950 31.950 32.465 -0.515 RESID 15 (K): H 7.800 7.800 7.753 0.047 RESID 16 (F): N 117.660 117.660 119.271 -1.611 RESID 16 (F): HA 4.760 4.760 4.134 0.626 RESID 16 (F): C 180.960 180.960 177.955 3.005 RESID 16 (F): CA 56.640 56.640 60.312 -3.672 RESID 16 (F): CB 38.800 38.800 38.007 0.793 RESID 16 (F): H 9.130 9.130 8.524 0.606 RESID 17 (T): N 120.130 120.130 115.789 4.341 RESID 17 (T): HA 4.370 4.370 3.893 0.477 RESID 17 (T): C 175.550 175.550 176.072 -0.522 RESID 17 (T): CA 66.840 66.840 65.791 1.049 RESID 17 (T): CB 68.920 68.920 68.498 0.422 RESID 17 (T): H 8.940 8.940 8.088 0.852 RESID 18 (A): N 122.170 122.170 122.613 -0.443 RESID 18 (A): HA 4.380 4.380 4.189 0.191 RESID 18 (A): C 178.110 178.110 177.634 0.476 RESID 18 (A): CA 53.390 53.390 53.227 0.163 RESID 18 (A): CB 18.300 18.300 18.693 -0.393 RESID 18 (A): H 7.310 7.310 7.600 -0.290 RESID 19 (L): N 116.080 116.080 116.838 -0.758 RESID 19 (L): HA 4.370 4.370 4.320 0.050 RESID 19 (L): C 176.620 176.620 176.132 0.488 RESID 19 (L): CA 56.630 56.630 54.199 2.431 RESID 19 (L): CB 42.420 42.420 42.138 0.282 RESID 19 (L): H 7.580 7.580 7.635 -0.055 RESID 20 (G): N 103.280 103.280 106.518 -3.238 RESID 20 (G): CA 44.060 44.060 44.593 -0.533 RESID 20 (G): H 7.650 7.650 7.191 0.459 RESID 21 (P): HA 4.870 4.870 4.321 0.549 RESID 21 (P): C 174.850 174.850 176.218 -1.368 RESID 21 (P): CA 63.140 63.140 62.312 0.828 RESID 21 (P): CB 28.900 28.900 32.313 -3.413 RESID 22 (Y): N 120.690 120.690 118.161 2.529 RESID 22 (Y): HA 5.180 5.180 4.301 0.879 RESID 22 (Y): C 176.340 176.340 176.554 -0.214 RESID 22 (Y): CA 57.780 57.780 59.261 -1.481 RESID 22 (Y): CB 41.500 41.500 38.074 3.426 RESID 22 (Y): H 7.680 7.680 8.248 -0.568 RESID 23 (I): N 119.130 119.130 123.018 -3.888 RESID 23 (I): HA 4.120 4.120 4.178 -0.058 RESID 23 (I): C 174.210 174.210 176.340 -2.130 RESID 23 (I): CA 61.830 61.830 61.458 0.372 RESID 23 (I): CB 38.500 38.500 38.153 0.347 RESID 23 (I): H 8.860 8.860 8.320 0.540 RESID 24 (R): N 126.540 126.540 128.505 -1.965 RESID 24 (R): C 177.290 177.290 176.302 0.988 RESID 24 (R): CA 52.090 52.090 55.137 -3.047 RESID 24 (R): H 8.100 8.100 9.015 -0.915 RESID 25 (E): N 126.990 126.990 126.763 0.227 RESID 25 (E): HA 4.100 4.100 4.293 -0.193 RESID 25 (E): C 176.780 176.780 177.315 -0.535 RESID 25 (E): CA 60.860 60.860 56.862 3.998 RESID 25 (E): CB 29.650 29.650 30.527 -0.877 RESID 25 (E): H 9.400 9.400 8.551 0.849 RESID 26 (G): N 109.830 109.830 112.115 -2.285 RESID 26 (G): C 174.380 174.380 173.727 0.653 RESID 26 (G): CA 45.520 45.520 44.577 0.943 RESID 26 (G): H 8.070 8.070 8.202 -0.132 RESID 27 (Q): N 117.670 117.670 119.009 -1.339 RESID 27 (Q): HA 4.310 4.310 4.075 0.235 RESID 27 (Q): C 175.350 175.350 176.591 -1.241 RESID 27 (Q): CA 55.320 55.320 55.978 -0.659 RESID 27 (Q): CB 29.340 29.340 29.449 -0.109 RESID 27 (Q): H 7.690 7.690 8.311 -0.621 RESID 28 (C): N 119.770 119.770 117.565 2.205 RESID 28 (C): HA 4.540 4.540 4.118 0.422 RESID 28 (C): C 173.480 173.480 175.844 -2.364 RESID 28 (C): CA 58.810 58.810 61.304 -2.494 RESID 28 (C): CB 27.070 27.070 27.289 -0.219 RESID 28 (C): H 7.510 7.510 8.645 -1.135 RESID 29 (E): N 124.370 124.370 120.463 3.907 RESID 29 (E): HA 4.540 4.540 4.368 0.172 RESID 29 (E): C 174.810 174.810 174.912 -0.102 RESID 29 (E): CA 55.560 55.560 55.633 -0.073 RESID 29 (E): CB 30.030 30.030 28.683 1.347 RESID 29 (E): H 7.840 7.840 8.319 -0.479 RESID 31 (N): HA 4.580 4.580 4.782 -0.202 RESID 31 (N): CA 53.450 53.450 53.920 -0.470 RESID 31 (N): CB 39.200 39.200 40.465 -1.265 RESID 32 (R): HA 5.510 5.510 4.932 0.578 RESID 32 (R): CA 55.050 55.050 54.368 0.682 RESID 32 (R): CB 33.480 33.480 31.728 1.752 RESID 34 (F): HA 5.240 5.240 4.580 0.660 RESID 34 (F): C 172.210 172.210 173.174 -0.964 RESID 34 (F): CA 57.690 57.690 57.346 0.344 RESID 34 (F): CB 44.100 44.100 41.971 2.129 RESID 35 (F): N 125.800 125.800 124.130 1.670 RESID 35 (F): HA 5.170 5.170 4.863 0.307 RESID 35 (F): C 173.110 173.110 174.289 -1.179 RESID 35 (F): CA 54.860 54.860 55.088 -0.228 RESID 35 (F): CB 43.250 43.250 41.667 1.583 RESID 35 (F): H 8.660 8.660 7.754 0.906 RESID 36 (D): N 120.960 120.960 121.692 -0.732 RESID 36 (D): HA 4.580 4.580 4.627 -0.047 RESID 36 (D): CA 54.160 54.160 52.705 1.456 RESID 36 (D): CB 41.030 41.030 40.983 0.047 RESID 36 (D): H 9.370 9.370 8.566 0.804 RESID 37 (C): HA 3.990 3.990 4.596 -0.606 RESID 37 (C): C 173.460 173.460 173.610 -0.150 RESID 37 (C): CA 57.610 57.610 57.388 0.222 RESID 37 (C): CB 27.170 27.170 29.113 -1.944 RESID 38 (L): N 131.890 131.890 129.777 2.113 RESID 38 (L): HA 4.210 4.210 4.747 -0.537 RESID 38 (L): C 175.570 175.570 176.226 -0.656 RESID 38 (L): CA 53.530 53.530 54.022 -0.492 RESID 38 (L): CB 37.270 37.270 42.198 -4.928 RESID 38 (L): H 8.430 8.430 8.677 -0.247 RESID 39 (A): N 127.100 127.100 129.443 -2.343 RESID 39 (A): HA 4.340 4.340 4.664 -0.324 RESID 39 (A): C 178.500 178.500 176.856 1.644 RESID 39 (A): CA 55.380 55.380 52.252 3.128 RESID 39 (A): CB 21.110 21.110 20.983 0.127 RESID 39 (A): H 7.960 7.960 8.297 -0.337 RESID 40 (V): N 116.260 116.260 119.044 -2.784 RESID 40 (V): HA 4.620 4.620 4.481 0.139 RESID 40 (V): C 173.990 173.990 174.984 -0.994 RESID 40 (V): CA 60.940 60.940 60.775 0.165 RESID 40 (V): CB 36.480 36.480 35.566 0.914 RESID 40 (V): H 8.590 8.590 8.188 0.402 RESID 41 (C): HA 3.880 3.880 4.672 -0.792 RESID 41 (C): C 174.640 174.640 175.653 -1.013 RESID 41 (C): CA 59.280 59.280 58.919 0.360 RESID 41 (C): CB 26.700 26.700 29.086 -2.386 RESID 42 (V): N 131.320 131.320 122.449 8.871 RESID 42 (V): HA 3.480 3.480 3.875 -0.395 RESID 42 (V): C 176.270 176.270 176.331 -0.061 RESID 42 (V): CA 65.390 65.390 64.385 1.005 RESID 42 (V): CB 31.840 31.840 31.660 0.180 RESID 42 (V): H 8.610 8.610 8.512 0.098 RESID 43 (N): N 116.070 116.070 114.828 1.242 RESID 43 (N): HA 4.790 4.790 4.916 -0.126 RESID 43 (N): C 175.160 175.160 173.608 1.552 RESID 43 (N): CA 52.690 52.690 52.874 -0.184 RESID 43 (N): CB 39.940 39.940 41.561 -1.621 RESID 43 (N): H 7.280 7.280 7.827 -0.547 RESID 44 (V): N 121.350 121.350 119.488 1.862 RESID 44 (V): HA 4.120 4.120 4.355 -0.235 RESID 44 (V): C 175.460 175.460 176.596 -1.136 RESID 44 (V): CA 61.930 61.930 62.035 -0.105 RESID 44 (V): CB 31.630 31.630 32.814 -1.184 RESID 44 (V): H 8.520 8.520 8.447 0.073 RESID 45 (K): N 123.190 123.190 120.271 2.919 RESID 45 (K): HA 4.210 4.210 4.228 -0.018 RESID 45 (K): CA 59.080 59.080 58.172 0.908 RESID 45 (K): CB 30.500 30.500 30.672 -0.172 RESID 45 (K): H 8.100 8.100 8.262 -0.162 RESID 46 (P): HA 4.370 4.370 4.440 -0.070 RESID 46 (P): C 174.380 174.380 175.838 -1.458 RESID 46 (P): CA 63.060 63.060 62.439 0.621 RESID 46 (P): CB 31.660 31.660 32.046 -0.386 RESID 47 (A): N 124.500 124.500 123.129 1.371 RESID 47 (A): HA 4.470 4.470 4.250 0.220 RESID 47 (A): C 176.130 176.130 177.865 -1.735 RESID 47 (A): CA 50.740 50.740 51.686 -0.946 RESID 47 (A): CB 17.300 17.300 18.343 -1.043 RESID 47 (A): H 8.300 8.300 8.374 -0.074 RESID 48 (P): HA 3.810 3.810 4.302 -0.492 RESID 48 (P): C 178.270 178.270 178.386 -0.116 RESID 48 (P): CA 66.150 66.150 64.749 1.401 RESID 48 (P): CB 31.990 31.990 32.061 -0.071 RESID 49 (E): N 116.300 116.300 117.924 -1.624 RESID 49 (E): HA 4.290 4.290 4.097 0.193 RESID 49 (E): C 176.550 176.550 176.471 0.079 RESID 49 (E): CA 58.120 58.120 58.362 -0.242 RESID 49 (E): CB 28.290 28.290 28.731 -0.441 RESID 49 (E): H 9.390 9.390 8.745 0.645 RESID 50 (K): N 120.030 120.030 118.041 1.989 RESID 50 (K): HA 4.460 4.460 4.379 0.081 RESID 50 (K): C 175.070 175.070 175.571 -0.501 RESID 50 (K): CA 54.670 54.670 54.959 -0.289 RESID 50 (K): CB 33.170 33.170 32.569 0.600 RESID 50 (K): H 8.350 8.350 7.359 0.991 RESID 51 (R): N 119.720 119.720 121.670 -1.950 RESID 51 (R): HA 4.300 4.300 4.108 0.192 RESID 51 (R): C 174.530 174.530 175.159 -0.629 RESID 51 (R): CA 56.690 56.690 56.234 0.456 RESID 51 (R): CB 32.000 32.000 30.654 1.345 RESID 51 (R): H 7.220 7.220 7.278 -0.058 RESID 52 (E): N 119.700 119.700 124.343 -4.643 RESID 52 (E): HA 4.690 4.690 4.015 0.675 RESID 52 (E): C 175.260 175.260 175.358 -0.098 RESID 52 (E): CA 54.730 54.730 55.608 -0.878 RESID 52 (E): H 8.690 8.690 8.372 0.318 RESID 53 (F): N 116.950 116.950 119.776 -2.826 RESID 53 (F): HA 5.160 5.160 4.657 0.503 RESID 53 (F): C 174.970 174.970 175.102 -0.132 RESID 53 (F): CA 56.960 56.960 55.503 1.457 RESID 53 (F): CB 44.210 44.210 41.966 2.244 RESID 53 (F): H 8.590 8.590 7.619 0.971 RESID 54 (W): N 123.100 123.100 120.306 2.794 RESID 54 (W): HA 5.900 5.900 4.785 1.115 RESID 54 (W): C 177.820 177.820 175.939 1.881 RESID 54 (W): CA 56.240 56.240 57.468 -1.228 RESID 54 (W): CB 31.870 31.870 30.701 1.169 RESID 54 (W): H 9.520 9.520 9.065 0.455 RESID 55 (G): N 110.840 110.840 109.662 1.178 RESID 55 (G): CA 47.240 47.240 45.181 2.059 RESID 55 (G): H 9.550 9.550 8.401 1.149 RESID 57 (W): HA 5.210 5.210 4.553 0.657 RESID 57 (W): CA 57.700 57.700 54.599 3.101 RESID 58 (M): N 122.630 122.630 121.096 1.534 RESID 58 (M): HA 4.370 4.370 4.808 -0.438 RESID 58 (M): CA 55.230 55.230 54.627 0.603 RESID 58 (M): CB 35.910 35.910 35.048 0.862 RESID 58 (M): H 9.680 9.680 7.927 1.753 RESID 59 (E): HA 5.430 5.430 4.989 0.441 RESID 59 (E): C 175.570 175.570 174.843 0.727 RESID 59 (E): CA 54.260 54.260 54.823 -0.563 RESID 60 (L): N 126.920 126.920 119.950 6.970 RESID 60 (L): HA 6.060 6.060 4.865 1.195 RESID 60 (L): C 176.470 176.470 175.132 1.338 RESID 60 (L): CA 52.610 52.610 53.581 -0.971 RESID 60 (L): CB 47.480 47.480 45.248 2.232 RESID 60 (L): H 9.610 9.610 8.310 1.300 RESID 61 (E): N 123.560 123.560 120.263 3.297 RESID 61 (E): HA 5.180 5.180 4.620 0.560 RESID 61 (E): C 174.930 174.930 175.968 -1.038 RESID 61 (E): CA 55.050 55.050 54.577 0.473 RESID 61 (E): CB 32.200 32.200 31.809 0.391 RESID 61 (E): H 9.070 9.070 8.587 0.483 RESID 62 (A): N 129.830 129.830 129.218 0.612 RESID 62 (A): HA 3.120 3.120 3.244 -0.124 RESID 62 (A): C 175.760 175.760 176.916 -1.156 RESID 62 (A): CA 52.680 52.680 52.768 -0.088 RESID 62 (A): CB 21.330 21.330 19.046 2.284 RESID 62 (A): H 9.030 9.030 8.502 0.528 RESID 63 (Q): N 122.550 122.550 121.712 0.838 RESID 63 (Q): HA 4.750 4.750 4.491 0.259 RESID 63 (Q): C 175.470 175.470 177.383 -1.913 RESID 63 (Q): CA 53.940 53.940 54.189 -0.249 RESID 63 (Q): CB 29.650 29.650 30.458 -0.808 RESID 63 (Q): H 8.170 8.170 7.860 0.310 RESID 64 (E): N 120.760 120.760 120.256 0.504 RESID 64 (E): HA 3.550 3.550 4.044 -0.494 RESID 64 (E): C 176.740 176.740 176.942 -0.202 RESID 64 (E): CA 61.340 61.340 59.370 1.970 RESID 64 (E): CB 29.620 29.620 30.015 -0.395 RESID 64 (E): H 8.730 8.730 8.437 0.293 RESID 65 (K): N 112.820 112.820 117.822 -5.002 RESID 65 (K): HA 4.630 4.630 4.484 0.146 RESID 65 (K): C 175.960 175.960 175.240 0.720 RESID 65 (K): CA 54.790 54.790 55.304 -0.514 RESID 65 (K): CB 33.300 33.300 32.161 1.139 RESID 65 (K): H 8.750 8.750 8.107 0.643 RESID 66 (R): N 115.100 115.100 117.777 -2.677 RESID 66 (R): HA 5.300 5.300 4.928 0.372 RESID 66 (R): C 172.980 172.980 173.859 -0.879 RESID 66 (R): CA 53.530 53.530 55.501 -1.971 RESID 66 (R): CB 33.000 33.000 34.372 -1.372 RESID 66 (R): H 7.520 7.520 7.445 0.075 RESID 67 (F): N 119.960 119.960 117.425 2.535 RESID 67 (F): HA 5.740 5.740 4.864 0.876 RESID 67 (F): C 176.040 176.040 173.952 2.088 RESID 67 (F): CA 56.120 56.120 57.976 -1.856 RESID 67 (F): CB 41.950 41.950 43.838 -1.888 RESID 67 (F): H 9.220 9.220 8.351 0.869 RESID 68 (T): N 111.030 111.030 119.300 -8.270 RESID 68 (T): HA 6.310 6.310 4.953 1.357 RESID 68 (T): C 175.340 175.340 173.245 2.095 RESID 68 (T): CA 57.990 57.990 59.520 -1.530 RESID 68 (T): CB 70.260 70.260 71.370 -1.110 RESID 68 (T): H 9.200 9.200 8.340 0.860 RESID 69 (Y): N 115.700 115.700 120.627 -4.927 RESID 69 (Y): HA 6.090 6.090 4.947 1.143 RESID 69 (Y): C 173.310 173.310 172.832 0.478 RESID 69 (Y): CA 55.500 55.500 56.704 -1.204 RESID 69 (Y): CB 44.600 44.600 40.221 4.378 RESID 69 (Y): H 8.190 8.190 8.565 -0.375 RESID 70 (R): N 115.070 115.070 121.883 -6.813 RESID 70 (R): HA 5.510 5.510 4.547 0.963 RESID 70 (R): C 175.220 175.220 174.336 0.884 RESID 70 (R): CA 55.150 55.150 54.945 0.205 RESID 70 (R): CB 32.780 32.780 33.618 -0.838 RESID 70 (R): H 8.160 8.160 8.524 -0.364 RESID 71 (Y): N 118.750 118.750 121.780 -3.030 RESID 71 (Y): CA 56.120 56.120 57.254 -1.134 RESID 71 (Y): H 9.220 9.220 8.482 0.738 RESID 72 (Q): HA 4.420 4.420 4.499 -0.079 RESID 72 (Q): CA 54.850 54.850 54.577 0.273 RESID 72 (Q): CB 30.990 30.990 32.144 -1.154 RESID 73 (F): HA 5.830 5.830 4.686 1.144 RESID 73 (F): C 177.280 177.280 175.387 1.893 RESID 73 (F): CA 53.680 53.680 57.370 -3.690 RESID 73 (F): CB 39.800 39.800 40.614 -0.814 RESID 74 (G): N 108.520 108.520 108.705 -0.185 RESID 74 (G): CA 47.480 47.480 45.502 1.978 RESID 74 (G): H 9.350 9.350 7.889 1.461 RESID 75 (L): HA 5.370 5.370 5.216 0.154 RESID 75 (L): C 174.270 174.270 174.990 -0.720 RESID 75 (L): CA 53.790 53.790 54.585 -0.795 RESID 75 (L): CB 46.860 46.860 46.176 0.684 RESID 76 (F): N 135.230 135.230 126.911 8.319 RESID 76 (F): HA 4.340 4.340 5.064 -0.724 RESID 76 (F): C 174.690 174.690 173.776 0.914 RESID 76 (F): CA 56.900 56.900 56.689 0.211 RESID 76 (F): H 9.840 9.840 8.476 1.364 RESID 77 (D): N 125.580 125.580 127.312 -1.732 RESID 77 (D): HA 4.330 4.330 4.489 -0.159 RESID 77 (D): C 178.310 178.310 175.968 2.342 RESID 77 (D): CA 52.750 52.750 53.058 -0.308 RESID 77 (D): CB 42.460 42.460 43.336 -0.876 RESID 77 (D): H 7.940 7.940 8.245 -0.305 RESID 78 (K): N 116.610 116.610 118.000 -1.390 RESID 78 (K): HA 4.090 4.090 3.819 0.271 RESID 78 (K): C 176.910 176.910 176.869 0.041 RESID 78 (K): CA 57.580 57.580 58.264 -0.684 RESID 78 (K): CB 31.030 31.030 32.262 -1.232 RESID 78 (K): H 9.030 9.030 8.124 0.906 RESID 79 (E): N 120.510 120.510 117.669 2.841 RESID 79 (E): HA 4.260 4.260 4.157 0.103 RESID 79 (E): C 176.160 176.160 176.380 -0.220 RESID 79 (E): CA 55.330 55.330 55.957 -0.627 RESID 79 (E): CB 29.420 29.420 29.147 0.273 RESID 79 (E): H 7.850 7.850 7.995 -0.145 RESID 80 (G): N 109.610 109.610 108.330 1.280 RESID 80 (G): C 172.820 172.820 173.068 -0.248 RESID 80 (G): CA 45.380 45.380 44.957 0.423 RESID 80 (G): H 7.800 7.800 7.367 0.433 RESID 81 (N): N 117.680 117.680 116.115 1.565 RESID 81 (N): HA 4.710 4.710 4.203 0.507 RESID 81 (N): C 174.110 174.110 174.727 -0.617 RESID 81 (N): CA 51.160 51.160 51.319 -0.159 RESID 81 (N): CB 40.160 40.160 39.196 0.964 RESID 81 (N): H 7.560 7.560 7.609 -0.049 RESID 82 (W): N 122.870 122.870 120.927 1.943 RESID 82 (W): HA 5.150 5.150 4.501 0.649 RESID 82 (W): C 177.480 177.480 176.282 1.198 RESID 82 (W): CA 57.260 57.260 57.319 -0.059 RESID 82 (W): H 8.480 8.480 7.727 0.753 RESID 83 (T): N 118.050 118.050 117.833 0.217 RESID 83 (T): HA 4.820 4.820 4.719 0.101 RESID 83 (T): C 173.630 173.630 173.598 0.032 RESID 83 (T): CA 60.470 60.470 61.719 -1.249 RESID 83 (T): CB 72.050 72.050 71.943 0.107 RESID 83 (T): H 9.280 9.280 8.463 0.817 RESID 84 (V): N 125.990 125.990 122.829 3.161 RESID 84 (V): HA 4.530 4.530 4.518 0.012 RESID 84 (V): C 175.440 175.440 175.312 0.128 RESID 84 (V): CA 64.280 64.280 62.184 2.096 RESID 84 (V): CB 31.630 31.630 32.108 -0.478 RESID 84 (V): H 9.100 9.100 8.362 0.738 RESID 85 (V): N 124.640 124.640 122.584 2.056 RESID 85 (V): HA 4.970 4.970 4.797 0.173 RESID 85 (V): CA 58.050 58.050 59.131 -1.081 RESID 85 (V): CB 35.190 35.190 33.645 1.545 RESID 85 (V): H 7.430 7.430 8.363 -0.933 RESID 86 (P): HA 4.480 4.480 4.508 -0.028 RESID 86 (P): C 175.970 175.970 175.662 0.308 RESID 86 (P): CA 62.920 62.920 62.767 0.153 RESID 86 (P): CB 31.930 31.930 32.206 -0.276 RESID 87 (I): N 123.980 123.980 121.056 2.924 RESID 87 (I): HA 3.920 3.920 3.365 0.555 RESID 87 (I): C 175.510 175.510 175.974 -0.464 RESID 87 (I): CA 60.120 60.120 59.803 0.317 RESID 87 (I): CB 37.550 37.550 38.269 -0.719 RESID 87 (I): H 8.500 8.500 8.002 0.498 RESID 88 (N): N 119.050 119.050 123.655 -4.605 RESID 88 (N): HA 4.360 4.360 4.561 -0.201 RESID 88 (N): CA 52.210 52.210 52.999 -0.789 RESID 88 (N): CB 37.740 37.740 38.878 -1.138 RESID 88 (N): H 8.390 8.390 7.908 0.482 RESID 90 (T): HA 3.800 3.800 3.940 -0.140 RESID 90 (T): C 175.860 175.860 176.063 -0.203 RESID 90 (T): CA 66.300 66.300 66.754 -0.454 RESID 90 (T): CB 68.380 68.380 68.782 -0.402 RESID 91 (E): N 120.430 120.430 119.897 0.533 RESID 91 (E): HA 4.110 4.110 4.088 0.022 RESID 91 (E): C 179.320 179.320 178.953 0.367 RESID 91 (E): CA 59.460 59.460 59.066 0.394 RESID 91 (E): CB 29.040 29.040 28.882 0.158 RESID 91 (E): H 9.440 9.440 8.738 0.702 RESID 92 (V): N 119.810 119.810 120.237 -0.427 RESID 92 (V): HA 3.620 3.620 3.907 -0.287 RESID 92 (V): C 177.270 177.270 178.055 -0.785 RESID 92 (V): CA 65.950 65.950 65.763 0.187 RESID 92 (V): CB 31.480 31.480 31.730 -0.250 RESID 92 (V): H 7.010 7.010 7.709 -0.699 RESID 93 (V): N 120.570 120.570 120.996 -0.426 RESID 93 (V): HA 3.290 3.290 3.567 -0.277 RESID 93 (V): C 177.970 177.970 178.166 -0.196 RESID 93 (V): CA 67.350 67.350 66.299 1.051 RESID 93 (V): CB 31.460 31.460 31.146 0.314 RESID 93 (V): H 7.720 7.720 7.560 0.160 RESID 94 (E): N 118.100 118.100 118.491 -0.391 RESID 94 (E): HA 4.110 4.110 4.019 0.091 RESID 94 (E): C 179.420 179.420 179.134 0.286 RESID 94 (E): CA 59.650 59.650 59.895 -0.245 RESID 94 (E): CB 29.390 29.390 29.181 0.209 RESID 94 (E): H 8.320 8.320 8.433 -0.113 RESID 95 (R): N 120.330 120.330 120.818 -0.488 RESID 95 (R): HA 4.370 4.370 4.231 0.139 RESID 95 (R): C 179.510 179.510 178.832 0.678 RESID 95 (R): CA 57.540 57.540 58.588 -1.048 RESID 95 (R): CB 29.620 29.620 29.623 -0.003 RESID 95 (R): H 7.350 7.350 7.866 -0.516 RESID 96 (L): N 124.600 124.600 119.901 4.699 RESID 96 (L): HA 3.830 3.830 4.500 -0.670 RESID 96 (L): C 177.600 177.600 179.580 -1.980 RESID 96 (L): CA 59.290 59.290 57.445 1.845 RESID 96 (L): CB 39.600 39.600 41.140 -1.540 RESID 96 (L): H 8.600 8.600 7.941 0.659 RESID 97 (E): N 118.190 118.190 120.805 -2.615 RESID 97 (E): HA 3.740 3.740 4.094 -0.354 RESID 97 (E): C 177.630 177.630 178.697 -1.067 RESID 97 (E): CA 60.440 60.440 60.027 0.413 RESID 97 (E): CB 28.220 28.220 29.633 -1.413 RESID 97 (E): H 8.540 8.540 8.520 0.020 RESID 98 (Y): N 119.160 119.160 119.753 -0.593 RESID 98 (Y): HA 4.070 4.070 4.187 -0.117 RESID 98 (Y): C 179.010 179.010 177.652 1.358 RESID 98 (Y): CA 62.120 62.120 61.986 0.134 RESID 98 (Y): CB 38.790 38.790 38.678 0.112 RESID 98 (Y): H 8.380 8.380 8.143 0.237 RESID 99 (T): N 109.220 109.220 114.236 -5.016 RESID 99 (T): HA 4.310 4.310 4.088 0.222 RESID 99 (T): C 178.320 178.320 176.975 1.345 RESID 99 (T): CA 64.890 64.890 65.987 -1.097 RESID 99 (T): CB 69.810 69.810 68.556 1.254 RESID 99 (T): H 8.480 8.480 8.126 0.354 RESID 100 (L): N 128.250 128.250 122.790 5.460 RESID 100 (L): HA 3.540 3.540 3.824 -0.284 RESID 100 (L): C 177.870 177.870 178.252 -0.382 RESID 100 (L): CA 58.200 58.200 57.703 0.497 RESID 100 (L): CB 41.460 41.460 41.288 0.172 RESID 100 (L): H 8.200 8.200 7.929 0.271 RESID 101 (R): N 118.550 118.550 119.404 -0.854 RESID 101 (R): HA 3.610 3.610 4.124 -0.514 RESID 101 (R): C 178.930 178.930 179.037 -0.107 RESID 101 (R): CA 60.460 60.460 59.693 0.767 RESID 101 (R): CB 29.290 29.290 30.379 -1.089 RESID 101 (R): H 8.440 8.440 8.357 0.083 RESID 102 (E): N 119.760 119.760 119.787 -0.027 RESID 102 (E): HA 3.920 3.920 3.964 -0.044 RESID 102 (E): C 178.360 178.360 178.373 -0.013 RESID 102 (E): CA 58.950 58.950 58.971 -0.021 RESID 102 (E): CB 30.020 30.020 28.272 1.748 RESID 102 (E): H 7.970 7.970 8.603 -0.633 RESID 103 (F): N 119.570 119.570 120.976 -1.406 RESID 103 (F): HA 3.920 3.920 4.211 -0.291 RESID 103 (F): C 175.350 175.350 176.878 -1.528 RESID 103 (F): CA 60.800 60.800 61.315 -0.515 RESID 103 (F): CB 39.540 39.540 39.758 -0.218 RESID 103 (F): H 7.630 7.630 7.709 -0.079 RESID 104 (H): N 119.160 119.160 119.634 -0.474 RESID 104 (H): HA 3.030 3.030 4.444 -1.414 RESID 104 (H): C 175.460 175.460 177.572 -2.112 RESID 104 (H): CA 60.710 60.710 60.544 0.166 RESID 104 (H): CB 31.730 31.730 29.865 1.865 RESID 104 (H): H 8.800 8.800 8.250 0.550 RESID 105 (E): N 117.900 117.900 118.796 -0.896 RESID 105 (E): HA 3.440 3.440 4.064 -0.624 RESID 105 (E): C 177.990 177.990 178.459 -0.469 RESID 105 (E): CA 59.610 59.610 59.274 0.336 RESID 105 (E): CB 29.300 29.300 29.708 -0.408 RESID 105 (E): H 7.890 7.890 7.712 0.178 RESID 106 (K): N 117.260 117.260 119.557 -2.297 RESID 106 (K): HA 3.970 3.970 3.981 -0.011 RESID 106 (K): C 179.570 179.570 178.816 0.754 RESID 106 (K): CA 58.710 58.710 59.013 -0.303 RESID 106 (K): CB 32.780 32.780 32.090 0.690 RESID 106 (K): H 6.870 6.870 7.561 -0.691 RESID 107 (L): N 123.180 123.180 120.797 2.383 RESID 107 (L): HA 3.450 3.450 3.960 -0.510 RESID 107 (L): C 177.170 177.170 178.073 -0.903 RESID 107 (L): CA 57.340 57.340 56.583 0.757 RESID 107 (L): CB 41.240 41.240 40.947 0.293 RESID 107 (L): H 8.020 8.020 8.107 -0.087 RESID 108 (R): N 120.070 120.070 119.707 0.363 RESID 108 (R): HA 3.410 3.410 3.688 -0.278 RESID 108 (R): C 178.460 178.460 177.915 0.545 RESID 108 (R): CA 59.640 59.640 59.808 -0.168 RESID 108 (R): CB 29.210 29.210 29.564 -0.354 RESID 108 (R): H 8.680 8.680 7.414 1.266 RESID 109 (D): N 119.480 119.480 119.358 0.122 RESID 109 (D): HA 4.310 4.310 4.273 0.037 RESID 109 (D): C 178.900 178.900 178.322 0.578 RESID 109 (D): CA 57.140 57.140 57.260 -0.120 RESID 109 (D): CB 39.870 39.870 40.882 -1.012 RESID 109 (D): H 7.890 7.890 7.446 0.444 RESID 110 (L): N 122.740 122.740 121.301 1.439 RESID 110 (L): HA 4.100 4.100 3.898 0.202 RESID 110 (L): C 179.830 179.830 178.436 1.394 RESID 110 (L): CA 57.680 57.680 57.681 -0.001 RESID 110 (L): CB 41.290 41.290 41.951 -0.661 RESID 110 (L): H 7.650 7.650 7.295 0.355 RESID 111 (L): N 122.170 122.170 118.508 3.662 RESID 111 (L): HA 3.830 3.830 3.809 0.021 RESID 111 (L): C 179.990 179.990 179.715 0.275 RESID 111 (L): CA 58.610 58.610 57.705 0.905 RESID 111 (L): CB 39.380 39.380 41.485 -2.105 RESID 111 (L): H 8.320 8.320 7.824 0.496 RESID 112 (I): N 122.490 122.490 117.684 4.806 RESID 112 (I): HA 3.970 3.970 3.636 0.334 RESID 112 (I): C 180.930 180.930 177.926 3.004 RESID 112 (I): CA 64.660 64.660 64.938 -0.277 RESID 112 (I): CB 37.320 37.320 37.758 -0.438 RESID 112 (I): H 8.790 8.790 8.201 0.589 RESID 113 (S): N 119.860 119.860 115.774 4.086 RESID 113 (S): HA 4.400 4.400 4.209 0.191 RESID 113 (S): C 174.520 174.520 175.714 -1.194 RESID 113 (S): CA 61.390 61.390 61.096 0.294 RESID 113 (S): CB 62.630 62.630 63.219 -0.589 RESID 113 (S): H 7.720 7.720 7.711 0.009 RESID 114 (M): N 121.890 121.890 118.633 3.257 RESID 114 (M): HA 4.530 4.530 4.547 -0.017 RESID 114 (M): C 173.850 173.850 174.953 -1.103 RESID 114 (M): CA 55.330 55.330 55.293 0.037 RESID 114 (M): CB 34.040 34.040 33.912 0.128 RESID 114 (M): H 7.480 7.480 7.323 0.157 RESID 115 (E): N 114.160 114.160 115.893 -1.733 RESID 115 (E): HA 3.900 3.900 3.913 -0.013 RESID 115 (E): C 174.880 174.880 175.371 -0.491 RESID 115 (E): CA 57.270 57.270 56.843 0.427 RESID 115 (E): CB 26.510 26.510 27.052 -0.542 RESID 115 (E): H 8.110 8.110 7.567 0.543 RESID 116 (L): N 119.870 119.870 120.204 -0.334 RESID 116 (L): HA 4.660 4.660 4.562 0.098 RESID 116 (L): C 174.910 174.910 176.291 -1.381 RESID 116 (L): CA 53.100 53.100 53.570 -0.470 RESID 116 (L): CB 45.570 45.570 43.023 2.547 RESID 116 (L): H 7.970 7.970 7.953 0.017 RESID 117 (A): N 123.730 123.730 125.169 -1.439 RESID 117 (A): HA 4.450 4.450 4.502 -0.052 RESID 117 (A): C 174.870 174.870 175.794 -0.924 RESID 117 (A): CA 50.870 50.870 51.003 -0.133 RESID 117 (A): CB 20.700 20.700 20.488 0.212 RESID 117 (A): H 7.530 7.530 8.211 -0.681 RESID 118 (L): N 121.610 121.610 121.111 0.499 RESID 118 (L): HA 5.480 5.480 4.922 0.558 RESID 118 (L): C 175.560 175.560 176.524 -0.964 RESID 118 (L): CA 53.840 53.840 53.993 -0.153 RESID 118 (L): CB 43.490 43.490 43.932 -0.442 RESID 118 (L): H 8.250 8.250 8.439 -0.189 RESID 119 (E): N 127.300 127.300 123.457 3.843 RESID 119 (E): HA 5.120 5.120 4.884 0.236 RESID 119 (E): C 171.510 171.510 173.667 -2.157 RESID 119 (E): CA 52.970 52.970 53.426 -0.456 RESID 119 (E): CB 32.870 32.870 30.218 2.652 RESID 119 (E): H 8.730 8.730 8.710 0.020 RESID 120 (P): HA 4.570 4.570 4.441 0.129 RESID 120 (P): C 176.420 176.420 177.239 -0.819 RESID 120 (P): CA 61.760 61.760 62.532 -0.772 RESID 120 (P): CB 32.390 32.390 32.316 0.074 RESID 121 (S): N 117.040 117.040 114.547 2.493 RESID 121 (S): HA 4.060 4.060 4.615 -0.555 RESID 121 (S): C 175.150 175.150 175.548 -0.398 RESID 121 (S): CA 59.230 59.230 57.108 2.123 RESID 121 (S): CB 62.970 62.970 64.921 -1.952 RESID 121 (S): H 8.690 8.690 8.307 0.383 RESID 122 (D): N 124.140 124.140 119.971 4.169 RESID 122 (D): HA 4.370 4.370 4.629 -0.259 RESID 122 (D): C 176.240 176.240 176.309 -0.069 RESID 122 (D): CA 57.100 57.100 55.556 1.544 RESID 122 (D): CB 40.190 40.190 41.026 -0.837 RESID 122 (D): H 8.830 8.830 8.808 0.022 RESID 123 (D): N 115.720 115.720 118.165 -2.445 RESID 123 (D): HA 4.620 4.620 4.551 0.069 RESID 123 (D): C 174.850 174.850 175.752 -0.902 RESID 123 (D): CA 52.790 52.790 55.563 -2.773 RESID 123 (D): CB 40.270 40.270 40.988 -0.718 RESID 123 (D): H 8.210 8.210 8.281 -0.071 RESID 124 (F): N 122.440 122.440 120.396 2.044 RESID 124 (F): HA 5.030 5.030 4.468 0.562 RESID 124 (F): C 174.040 174.040 175.104 -1.064 RESID 124 (F): CA 56.040 56.040 57.952 -1.912 RESID 124 (F): CB 42.170 42.170 39.113 3.057 RESID 124 (F): H 8.060 8.060 7.346 0.714 RESID 125 (N): N 126.850 126.850 125.281 1.569 RESID 125 (N): HA 4.740 4.740 4.796 -0.056 RESID 125 (N): C 175.070 175.070 174.517 0.553 RESID 125 (N): CA 53.430 53.430 54.099 -0.669 RESID 125 (N): CB 39.730 39.730 39.728 0.002 RESID 125 (N): H 7.700 7.700 8.618 -0.918 RESID 126 (D): N 120.330 120.330 117.069 3.261 RESID 126 (D): HA 4.130 4.130 4.728 -0.598 RESID 126 (D): C 176.280 176.280 174.710 1.570 RESID 126 (D): CA 56.030 56.030 53.800 2.231 RESID 126 (D): CB 39.100 39.100 41.703 -2.603 RESID 126 (D): H 7.300 7.300 7.663 -0.363 RESID 127 (E): N 127.840 127.840 120.572 7.268 RESID 127 (E): HA 4.360 4.360 4.211 0.149 RESID 127 (E): CA 55.470 55.470 56.247 -0.777 RESID 127 (E): H 8.320 8.320 8.432 -0.112 RESID 128 (P): HA 4.670 4.670 4.365 0.305 RESID 128 (P): C 176.010 176.010 176.226 -0.216 RESID 128 (P): CA 63.630 63.630 62.601 1.029 RESID 128 (P): CB 31.940 31.940 32.557 -0.617 RESID 129 (V): N 122.940 122.940 120.204 2.736 RESID 129 (V): HA 3.990 3.990 3.907 0.083 RESID 129 (V): C 173.650 173.650 175.878 -2.228 RESID 129 (V): CA 60.980 60.980 62.857 -1.877 RESID 129 (V): CB 32.130 32.130 32.675 -0.545 RESID 129 (V): H 7.990 7.990 8.389 -0.399 RESID 130 (K): N 124.620 124.620 128.571 -3.951 RESID 130 (K): HA 4.510 4.510 4.136 0.374 RESID 130 (K): C 174.900 174.900 176.921 -2.021 RESID 130 (K): CA 53.150 53.150 56.636 -3.486 RESID 130 (K): CB 34.510 34.510 31.245 3.265 RESID 130 (K): H 8.240 8.240 8.533 -0.293 RESID 131 (L): HA 3.800 3.800 4.315 -0.515 RESID 131 (L): C 178.400 178.400 177.917 0.483 RESID 131 (L): CA 56.050 56.050 56.248 -0.198 RESID 131 (L): CB 40.800 40.800 41.938 -1.138 RESID 132 (S): N 115.550 115.550 114.025 1.525 RESID 132 (S): HA 4.610 4.610 4.441 0.169 RESID 132 (S): C 172.970 172.970 174.406 -1.436 RESID 132 (S): CA 58.620 58.620 57.196 1.425 RESID 132 (S): CB 63.310 63.310 62.456 0.854 RESID 132 (S): H 9.070 9.070 7.971 1.099 N HA C CA CB H RESID 3 (L): 3.921 0.108 -1.443 -0.153 -0.968 0.260 RESID 4 (P): ----- 0.013 ----- 0.641 0.202 ----- RESID 5 (S): ----- 0.219 0.286 0.323 -0.150 ----- RESID 6 (G): 2.867 ----- -0.869 -0.615 ----- 0.967 RESID 7 (H): -1.009 -0.305 ----- 2.792 0.727 -0.825 RESID 8 (P): ----- 0.211 0.891 -0.153 -0.796 ----- RESID 9 (K): 0.949 0.007 -0.501 1.152 ----- 0.239 RESID 10 (S): -2.084 -0.210 -0.100 0.027 ----- 0.795 RESID 11 (R): 0.012 -0.007 -0.700 -0.631 0.311 -1.232 RESID 12 (L): 0.830 -0.258 -0.678 -2.127 -1.917 -0.707 RESID 13 (I): -1.121 -0.174 0.341 0.365 -0.485 0.514 RESID 14 (K): 2.774 0.038 0.879 0.934 -0.022 -0.530 RESID 15 (K): 1.120 0.078 0.341 -0.275 -0.515 0.047 RESID 16 (F): -1.611 0.626 3.005 -3.672 0.793 0.606 RESID 17 (T): 4.341 0.477 -0.522 1.049 0.422 0.852 RESID 18 (A): -0.443 0.191 0.476 0.163 -0.393 -0.290 RESID 19 (L): -0.758 0.050 0.488 2.431 0.282 -0.055 RESID 20 (G): -3.238 ----- ----- -0.533 ----- 0.459 RESID 21 (P): ----- 0.549 -1.368 0.828 -3.413 ----- RESID 22 (Y): 2.529 0.879 -0.214 -1.481 3.426 -0.568 RESID 23 (I): -3.888 -0.058 -2.130 0.372 0.347 0.540 RESID 24 (R): -1.965 ----- 0.988 -3.047 ----- -0.915 RESID 25 (E): 0.227 -0.193 -0.535 3.998 -0.877 0.849 RESID 26 (G): -2.285 ----- 0.653 0.943 ----- -0.132 RESID 27 (Q): -1.339 0.235 -1.241 -0.659 -0.109 -0.621 RESID 28 (C): 2.205 0.422 -2.364 -2.494 -0.219 -1.135 RESID 29 (E): 3.907 0.172 -0.102 -0.073 1.347 -0.479 RESID 31 (N): ----- -0.202 ----- -0.470 -1.265 ----- RESID 32 (R): ----- 0.578 ----- 0.682 1.752 ----- RESID 34 (F): ----- 0.660 -0.964 0.344 2.129 ----- RESID 35 (F): 1.670 0.307 -1.179 -0.228 1.583 0.906 RESID 36 (D): -0.732 -0.047 ----- 1.456 0.047 0.804 RESID 37 (C): ----- -0.606 -0.150 0.222 -1.944 ----- RESID 38 (L): 2.113 -0.537 -0.656 -0.492 -4.928 -0.247 RESID 39 (A): -2.343 -0.324 1.644 3.128 0.127 -0.337 RESID 40 (V): -2.784 0.139 -0.994 0.165 0.914 0.402 RESID 41 (C): ----- -0.792 -1.013 0.360 -2.386 ----- RESID 42 (V): 8.871 -0.395 -0.061 1.005 0.180 0.098 RESID 43 (N): 1.242 -0.126 1.552 -0.184 -1.621 -0.547 RESID 44 (V): 1.862 -0.235 -1.136 -0.105 -1.184 0.073 RESID 45 (K): 2.919 -0.018 ----- 0.908 -0.172 -0.162 RESID 46 (P): ----- -0.070 -1.458 0.621 -0.386 ----- RESID 47 (A): 1.371 0.220 -1.735 -0.946 -1.043 -0.074 RESID 48 (P): ----- -0.492 -0.116 1.401 -0.071 ----- RESID 49 (E): -1.624 0.193 0.079 -0.242 -0.441 0.645 RESID 50 (K): 1.989 0.081 -0.501 -0.289 0.600 0.991 RESID 51 (R): -1.950 0.192 -0.629 0.456 1.345 -0.058 RESID 52 (E): -4.643 0.675 -0.098 -0.878 ----- 0.318 RESID 53 (F): -2.826 0.503 -0.132 1.457 2.244 0.971 RESID 54 (W): 2.794 1.115 1.881 -1.228 1.169 0.455 RESID 55 (G): 1.178 ----- ----- 2.059 ----- 1.149 RESID 57 (W): ----- 0.657 ----- 3.101 ----- ----- RESID 58 (M): 1.534 -0.438 ----- 0.603 0.862 1.753 RESID 59 (E): ----- 0.441 0.727 -0.563 ----- ----- RESID 60 (L): 6.970 1.195 1.338 -0.971 2.232 1.300 RESID 61 (E): 3.297 0.560 -1.038 0.473 0.391 0.483 RESID 62 (A): 0.612 -0.124 -1.156 -0.088 2.284 0.528 RESID 63 (Q): 0.838 0.259 -1.913 -0.249 -0.808 0.310 RESID 64 (E): 0.504 -0.494 -0.202 1.970 -0.395 0.293 RESID 65 (K): -5.002 0.146 0.720 -0.514 1.139 0.643 RESID 66 (R): -2.677 0.372 -0.879 -1.971 -1.372 0.075 RESID 67 (F): 2.535 0.876 2.088 -1.856 -1.888 0.869 RESID 68 (T): -8.270 1.357 2.095 -1.530 -1.110 0.860 RESID 69 (Y): -4.927 1.143 0.478 -1.204 4.378 -0.375 RESID 70 (R): -6.813 0.963 0.884 0.205 -0.838 -0.364 RESID 71 (Y): -3.030 ----- ----- -1.134 ----- 0.738 RESID 72 (Q): ----- -0.079 ----- 0.273 -1.154 ----- RESID 73 (F): ----- 1.144 1.893 -3.690 -0.814 ----- RESID 74 (G): -0.185 ----- ----- 1.978 ----- 1.461 RESID 75 (L): ----- 0.154 -0.720 -0.795 0.684 ----- RESID 76 (F): 8.319 -0.724 0.914 0.211 ----- 1.364 RESID 77 (D): -1.732 -0.159 2.342 -0.308 -0.876 -0.305 RESID 78 (K): -1.390 0.271 0.041 -0.684 -1.232 0.906 RESID 79 (E): 2.841 0.103 -0.220 -0.627 0.273 -0.145 RESID 80 (G): 1.280 ----- -0.248 0.423 ----- 0.433 RESID 81 (N): 1.565 0.507 -0.617 -0.159 0.964 -0.049 RESID 82 (W): 1.943 0.649 1.198 -0.059 ----- 0.753 RESID 83 (T): 0.217 0.101 0.032 -1.249 0.107 0.817 RESID 84 (V): 3.161 0.012 0.128 2.096 -0.478 0.738 RESID 85 (V): 2.056 0.173 ----- -1.081 1.545 -0.933 RESID 86 (P): ----- -0.028 0.308 0.153 -0.276 ----- RESID 87 (I): 2.924 0.555 -0.464 0.317 -0.719 0.498 RESID 88 (N): -4.605 -0.201 ----- -0.789 -1.138 0.482 RESID 90 (T): ----- -0.140 -0.203 -0.454 -0.402 ----- RESID 91 (E): 0.533 0.022 0.367 0.394 0.158 0.702 RESID 92 (V): -0.427 -0.287 -0.785 0.187 -0.250 -0.699 RESID 93 (V): -0.426 -0.277 -0.196 1.051 0.314 0.160 RESID 94 (E): -0.391 0.091 0.286 -0.245 0.209 -0.113 RESID 95 (R): -0.488 0.139 0.678 -1.048 -0.003 -0.516 RESID 96 (L): 4.699 -0.670 -1.980 1.845 -1.540 0.659 RESID 97 (E): -2.615 -0.354 -1.067 0.413 -1.413 0.020 RESID 98 (Y): -0.593 -0.117 1.358 0.134 0.112 0.237 RESID 99 (T): -5.016 0.222 1.345 -1.097 1.254 0.354 RESID 100 (L): 5.460 -0.284 -0.382 0.497 0.172 0.271 RESID 101 (R): -0.854 -0.514 -0.107 0.767 -1.089 0.083 RESID 102 (E): -0.027 -0.044 -0.013 -0.021 1.748 -0.633 RESID 103 (F): -1.406 -0.291 -1.528 -0.515 -0.218 -0.079 RESID 104 (H): -0.474 -1.414 -2.112 0.166 1.865 0.550 RESID 105 (E): -0.896 -0.624 -0.469 0.336 -0.408 0.178 RESID 106 (K): -2.297 -0.011 0.754 -0.303 0.690 -0.691 RESID 107 (L): 2.383 -0.510 -0.903 0.757 0.293 -0.087 RESID 108 (R): 0.363 -0.278 0.545 -0.168 -0.354 1.266 RESID 109 (D): 0.122 0.037 0.578 -0.120 -1.012 0.444 RESID 110 (L): 1.439 0.202 1.394 -0.001 -0.661 0.355 RESID 111 (L): 3.662 0.021 0.275 0.905 -2.105 0.496 RESID 112 (I): 4.806 0.334 3.004 -0.277 -0.438 0.589 RESID 113 (S): 4.086 0.191 -1.194 0.294 -0.589 0.009 RESID 114 (M): 3.257 -0.017 -1.103 0.037 0.128 0.157 RESID 115 (E): -1.733 -0.013 -0.491 0.427 -0.542 0.543 RESID 116 (L): -0.334 0.098 -1.381 -0.470 2.547 0.017 RESID 117 (A): -1.439 -0.052 -0.924 -0.133 0.212 -0.681 RESID 118 (L): 0.499 0.558 -0.964 -0.153 -0.442 -0.189 RESID 119 (E): 3.843 0.236 -2.157 -0.456 2.652 0.020 RESID 120 (P): ----- 0.129 -0.819 -0.772 0.074 ----- RESID 121 (S): 2.493 -0.555 -0.398 2.123 -1.952 0.383 RESID 122 (D): 4.169 -0.259 -0.069 1.544 -0.837 0.022 RESID 123 (D): -2.445 0.069 -0.902 -2.773 -0.718 -0.071 RESID 124 (F): 2.044 0.562 -1.064 -1.912 3.057 0.714 RESID 125 (N): 1.569 -0.056 0.553 -0.669 0.002 -0.918 RESID 126 (D): 3.261 -0.598 1.570 2.231 -2.603 -0.363 RESID 127 (E): 7.268 0.149 ----- -0.777 ----- -0.112 RESID 128 (P): ----- 0.305 -0.216 1.029 -0.617 ----- RESID 129 (V): 2.736 0.083 -2.228 -1.877 -0.545 -0.399 RESID 130 (K): -3.951 0.374 -2.021 -3.486 3.265 -0.293 RESID 131 (L): ----- -0.515 0.483 -0.198 -1.138 ----- RESID 132 (S): 1.525 0.169 -1.436 1.425 0.854 1.099 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 106 Average Difference: -0.520 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 131 Average Difference: -0.094 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 111 Average Difference: 0.156 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 127 Average Difference: -0.002 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 111 Average Difference: 0.034 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 106 Average Difference: -0.202 +/- 0.609 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.300 4.980 RESID 2 (T): HA 4.550 4.550 4.428 0.122 RESID 2 (T): C 174.150 174.150 175.070 -0.920 RESID 2 (T): CA 61.600 61.600 61.426 0.174 RESID 2 (T): CB 69.970 69.970 69.808 0.162 RESID 2 (T): H 8.470 8.470 7.938 0.532 RESID 3 (L): N 125.130 125.130 121.286 3.844 RESID 3 (L): HA 4.660 4.660 4.479 0.181 RESID 3 (L): C 176.690 176.690 178.076 -1.386 RESID 3 (L): CA 53.540 53.540 53.672 -0.132 RESID 3 (L): CB 40.050 40.050 40.990 -0.940 RESID 3 (L): H 8.580 8.580 8.090 0.490 RESID 4 (P): HA 4.360 4.360 4.376 -0.016 RESID 4 (P): CA 65.470 65.470 64.722 0.748 RESID 4 (P): CB 31.890 31.890 31.799 0.090 RESID 5 (S): HA 4.580 4.580 4.439 0.141 RESID 5 (S): C 175.510 175.510 175.502 0.008 RESID 5 (S): CA 59.410 59.410 58.659 0.751 RESID 5 (S): CB 63.110 63.110 63.122 -0.012 RESID 6 (G): N 112.010 112.010 108.768 3.242 RESID 6 (G): C 173.300 173.300 174.436 -1.136 RESID 6 (G): CA 44.530 44.530 44.888 -0.358 RESID 6 (G): H 8.620 8.620 7.633 0.987 RESID 7 (H): N 119.440 119.440 121.376 -1.936 RESID 7 (H): HA 4.680 4.680 4.980 -0.300 RESID 7 (H): CA 56.340 56.340 53.420 2.920 RESID 7 (H): CB 31.030 31.030 30.936 0.094 RESID 7 (H): H 7.170 7.170 8.060 -0.890 RESID 8 (P): HA 4.790 4.790 4.601 0.189 RESID 8 (P): C 178.140 178.140 177.236 0.904 RESID 8 (P): CA 62.850 62.850 63.050 -0.200 RESID 8 (P): CB 31.980 31.980 32.717 -0.737 RESID 9 (K): N 127.570 127.570 125.504 2.066 RESID 9 (K): HA 4.170 4.170 4.271 -0.101 RESID 9 (K): C 178.050 178.050 178.546 -0.496 RESID 9 (K): CA 60.830 60.830 60.100 0.730 RESID 9 (K): H 9.000 9.000 8.745 0.255 RESID 10 (S): N 113.610 113.610 116.001 -2.391 RESID 10 (S): HA 4.120 4.120 4.365 -0.245 RESID 10 (S): C 176.750 176.750 176.882 -0.132 RESID 10 (S): CA 61.050 61.050 61.195 -0.145 RESID 10 (S): H 9.170 9.170 8.541 0.629 RESID 11 (R): N 122.220 122.220 121.342 0.878 RESID 11 (R): HA 4.150 4.150 4.210 -0.060 RESID 11 (R): C 177.890 177.890 178.459 -0.569 RESID 11 (R): CA 58.280 58.280 58.180 0.100 RESID 11 (R): CB 30.010 30.010 29.788 0.222 RESID 11 (R): H 7.100 7.100 8.094 -0.994 RESID 12 (L): N 121.360 121.360 121.509 -0.149 RESID 12 (L): HA 3.570 3.570 3.823 -0.253 RESID 12 (L): C 177.890 177.890 178.293 -0.403 RESID 12 (L): CA 56.000 56.000 58.544 -2.544 RESID 12 (L): CB 39.440 39.440 42.150 -2.710 RESID 12 (L): H 7.220 7.220 7.776 -0.556 RESID 13 (I): N 118.920 118.920 119.531 -0.611 RESID 13 (I): HA 3.770 3.770 3.708 0.062 RESID 13 (I): C 179.060 179.060 178.606 0.454 RESID 13 (I): CA 65.130 65.130 64.876 0.254 RESID 13 (I): CB 36.430 36.430 36.792 -0.362 RESID 13 (I): H 8.590 8.590 8.647 -0.057 RESID 14 (K): N 121.950 121.950 118.092 3.858 RESID 14 (K): HA 4.130 4.130 4.138 -0.008 RESID 14 (K): C 179.810 179.810 178.513 1.297 RESID 14 (K): CA 60.060 60.060 58.507 1.553 RESID 14 (K): CB 32.080 32.080 32.065 0.015 RESID 14 (K): H 7.730 7.730 7.506 0.224 RESID 15 (K): N 119.750 119.750 118.885 0.865 RESID 15 (K): HA 4.120 4.120 4.020 0.100 RESID 15 (K): C 179.700 179.700 179.352 0.348 RESID 15 (K): CA 58.730 58.730 58.968 -0.238 RESID 15 (K): CB 31.950 31.950 32.417 -0.467 RESID 15 (K): H 7.800 7.800 7.249 0.551 RESID 16 (F): N 117.660 117.660 118.619 -0.959 RESID 16 (F): HA 4.760 4.760 4.254 0.506 RESID 16 (F): C 180.960 180.960 178.119 2.841 RESID 16 (F): CA 56.640 56.640 60.667 -4.027 RESID 16 (F): CB 38.800 38.800 38.216 0.584 RESID 16 (F): H 9.130 9.130 8.601 0.529 RESID 17 (T): N 120.130 120.130 116.539 3.591 RESID 17 (T): HA 4.370 4.370 4.093 0.277 RESID 17 (T): C 175.550 175.550 176.065 -0.515 RESID 17 (T): CA 66.840 66.840 66.050 0.790 RESID 17 (T): CB 68.920 68.920 68.323 0.597 RESID 17 (T): H 8.940 8.940 7.750 1.190 RESID 18 (A): N 122.170 122.170 122.847 -0.677 RESID 18 (A): HA 4.380 4.380 4.272 0.108 RESID 18 (A): C 178.110 178.110 177.576 0.534 RESID 18 (A): CA 53.390 53.390 53.338 0.052 RESID 18 (A): CB 18.300 18.300 18.454 -0.154 RESID 18 (A): H 7.310 7.310 7.734 -0.424 RESID 19 (L): N 116.080 116.080 116.418 -0.338 RESID 19 (L): HA 4.370 4.370 4.381 -0.011 RESID 19 (L): C 176.620 176.620 176.199 0.421 RESID 19 (L): CA 56.630 56.630 54.007 2.623 RESID 19 (L): CB 42.420 42.420 41.915 0.505 RESID 19 (L): H 7.580 7.580 7.731 -0.151 RESID 20 (G): N 103.280 103.280 106.715 -3.435 RESID 20 (G): CA 44.060 44.060 44.964 -0.904 RESID 20 (G): H 7.650 7.650 7.319 0.331 RESID 21 (P): HA 4.870 4.870 4.240 0.630 RESID 21 (P): C 174.850 174.850 176.540 -1.690 RESID 21 (P): CA 63.140 63.140 62.376 0.764 RESID 21 (P): CB 28.900 28.900 32.526 -3.626 RESID 22 (Y): N 120.690 120.690 117.958 2.732 RESID 22 (Y): HA 5.180 5.180 4.390 0.790 RESID 22 (Y): C 176.340 176.340 176.771 -0.431 RESID 22 (Y): CA 57.780 57.780 58.834 -1.054 RESID 22 (Y): CB 41.500 41.500 38.162 3.338 RESID 22 (Y): H 7.680 7.680 8.006 -0.326 RESID 23 (I): N 119.130 119.130 123.562 -4.432 RESID 23 (I): HA 4.120 4.120 3.987 0.133 RESID 23 (I): C 174.210 174.210 176.428 -2.218 RESID 23 (I): CA 61.830 61.830 61.151 0.679 RESID 23 (I): CB 38.500 38.500 38.264 0.236 RESID 23 (I): H 8.860 8.860 8.577 0.283 RESID 24 (R): N 126.540 126.540 127.720 -1.180 RESID 24 (R): C 177.290 177.290 177.193 0.097 RESID 24 (R): CA 52.090 52.090 56.234 -4.144 RESID 24 (R): H 8.100 8.100 8.666 -0.566 RESID 25 (E): N 126.990 126.990 125.789 1.201 RESID 25 (E): HA 4.100 4.100 4.060 0.040 RESID 25 (E): C 176.780 176.780 177.330 -0.550 RESID 25 (E): CA 60.860 60.860 58.841 2.019 RESID 25 (E): CB 29.650 29.650 29.940 -0.290 RESID 25 (E): H 9.400 9.400 8.821 0.579 RESID 26 (G): N 109.830 109.830 107.770 2.060 RESID 26 (G): C 174.380 174.380 173.085 1.295 RESID 26 (G): CA 45.520 45.520 44.793 0.727 RESID 26 (G): H 8.070 8.070 7.867 0.203 RESID 27 (Q): N 117.670 117.670 119.767 -2.097 RESID 27 (Q): HA 4.310 4.310 4.514 -0.204 RESID 27 (Q): C 175.350 175.350 175.087 0.263 RESID 27 (Q): CA 55.320 55.320 55.351 -0.031 RESID 27 (Q): CB 29.340 29.340 29.521 -0.181 RESID 27 (Q): H 7.690 7.690 8.282 -0.592 RESID 28 (C): N 119.770 119.770 119.203 0.567 RESID 28 (C): HA 4.540 4.540 4.071 0.469 RESID 28 (C): C 173.480 173.480 174.639 -1.159 RESID 28 (C): CA 58.810 58.810 59.551 -0.741 RESID 28 (C): CB 27.070 27.070 27.097 -0.027 RESID 28 (C): H 7.510 7.510 8.742 -1.232 RESID 29 (E): N 124.370 124.370 116.381 7.989 RESID 29 (E): HA 4.540 4.540 3.937 0.603 RESID 29 (E): C 174.810 174.810 175.739 -0.929 RESID 29 (E): CA 55.560 55.560 56.975 -1.415 RESID 29 (E): CB 30.030 30.030 27.901 2.128 RESID 29 (E): H 7.840 7.840 8.502 -0.662 RESID 31 (N): HA 4.580 4.580 4.673 -0.093 RESID 31 (N): CA 53.450 53.450 52.637 0.813 RESID 31 (N): CB 39.200 39.200 38.602 0.598 RESID 32 (R): HA 5.510 5.510 4.605 0.905 RESID 32 (R): CA 55.050 55.050 54.376 0.674 RESID 32 (R): CB 33.480 33.480 33.060 0.420 RESID 34 (F): HA 5.240 5.240 4.617 0.623 RESID 34 (F): C 172.210 172.210 173.500 -1.290 RESID 34 (F): CA 57.690 57.690 57.254 0.436 RESID 34 (F): CB 44.100 44.100 41.526 2.574 RESID 35 (F): N 125.800 125.800 121.875 3.925 RESID 35 (F): HA 5.170 5.170 4.388 0.782 RESID 35 (F): C 173.110 173.110 173.465 -0.355 RESID 35 (F): CA 54.860 54.860 56.579 -1.719 RESID 35 (F): CB 43.250 43.250 42.834 0.416 RESID 35 (F): H 8.660 8.660 7.480 1.180 RESID 36 (D): N 120.960 120.960 121.007 -0.047 RESID 36 (D): HA 4.580 4.580 4.181 0.399 RESID 36 (D): CA 54.160 54.160 52.715 1.445 RESID 36 (D): CB 41.030 41.030 40.519 0.511 RESID 36 (D): H 9.370 9.370 8.296 1.074 RESID 37 (C): HA 3.990 3.990 4.513 -0.523 RESID 37 (C): C 173.460 173.460 174.056 -0.596 RESID 37 (C): CA 57.610 57.610 58.108 -0.498 RESID 37 (C): CB 27.170 27.170 28.155 -0.985 RESID 38 (L): N 131.890 131.890 126.764 5.126 RESID 38 (L): HA 4.210 4.210 4.644 -0.434 RESID 38 (L): C 175.570 175.570 176.368 -0.798 RESID 38 (L): CA 53.530 53.530 54.217 -0.687 RESID 38 (L): CB 37.270 37.270 40.498 -3.228 RESID 38 (L): H 8.430 8.430 8.857 -0.427 RESID 39 (A): N 127.100 127.100 129.186 -2.086 RESID 39 (A): HA 4.340 4.340 4.549 -0.209 RESID 39 (A): C 178.500 178.500 177.236 1.264 RESID 39 (A): CA 55.380 55.380 53.672 1.708 RESID 39 (A): CB 21.110 21.110 20.148 0.962 RESID 39 (A): H 7.960 7.960 8.641 -0.681 RESID 40 (V): N 116.260 116.260 118.850 -2.590 RESID 40 (V): HA 4.620 4.620 4.551 0.069 RESID 40 (V): C 173.990 173.990 175.080 -1.090 RESID 40 (V): CA 60.940 60.940 60.372 0.568 RESID 40 (V): CB 36.480 36.480 35.486 0.994 RESID 40 (V): H 8.590 8.590 8.057 0.533 RESID 41 (C): HA 3.880 3.880 5.272 -1.392 RESID 41 (C): C 174.640 174.640 176.705 -2.065 RESID 41 (C): CA 59.280 59.280 58.069 1.211 RESID 41 (C): CB 26.700 26.700 28.547 -1.847 RESID 42 (V): N 131.320 131.320 120.029 11.291 RESID 42 (V): HA 3.480 3.480 4.085 -0.605 RESID 42 (V): C 176.270 176.270 176.043 0.227 RESID 42 (V): CA 65.390 65.390 64.434 0.956 RESID 42 (V): CB 31.840 31.840 32.032 -0.192 RESID 42 (V): H 8.610 8.610 7.907 0.703 RESID 43 (N): N 116.070 116.070 114.188 1.882 RESID 43 (N): HA 4.790 4.790 4.834 -0.044 RESID 43 (N): C 175.160 175.160 173.436 1.724 RESID 43 (N): CA 52.690 52.690 52.964 -0.274 RESID 43 (N): CB 39.940 39.940 40.547 -0.607 RESID 43 (N): H 7.280 7.280 7.995 -0.715 RESID 44 (V): N 121.350 121.350 116.957 4.393 RESID 44 (V): HA 4.120 4.120 4.461 -0.341 RESID 44 (V): C 175.460 175.460 175.395 0.065 RESID 44 (V): CA 61.930 61.930 62.062 -0.132 RESID 44 (V): CB 31.630 31.630 32.450 -0.821 RESID 44 (V): H 8.520 8.520 8.426 0.094 RESID 45 (K): N 123.190 123.190 120.415 2.775 RESID 45 (K): HA 4.210 4.210 4.282 -0.072 RESID 45 (K): CA 59.080 59.080 57.503 1.577 RESID 45 (K): CB 30.500 30.500 30.716 -0.216 RESID 45 (K): H 8.100 8.100 8.066 0.034 RESID 46 (P): HA 4.370 4.370 4.396 -0.026 RESID 46 (P): C 174.380 174.380 175.708 -1.328 RESID 46 (P): CA 63.060 63.060 62.463 0.597 RESID 46 (P): CB 31.660 31.660 31.932 -0.272 RESID 47 (A): N 124.500 124.500 121.470 3.030 RESID 47 (A): HA 4.470 4.470 4.301 0.169 RESID 47 (A): C 176.130 176.130 177.873 -1.743 RESID 47 (A): CA 50.740 50.740 51.084 -0.344 RESID 47 (A): CB 17.300 17.300 18.430 -1.130 RESID 47 (A): H 8.300 8.300 8.294 0.006 RESID 48 (P): HA 3.810 3.810 4.257 -0.447 RESID 48 (P): C 178.270 178.270 177.844 0.426 RESID 48 (P): CA 66.150 66.150 64.777 1.373 RESID 48 (P): CB 31.990 31.990 32.178 -0.188 RESID 49 (E): N 116.300 116.300 117.855 -1.555 RESID 49 (E): HA 4.290 4.290 4.148 0.142 RESID 49 (E): C 176.550 176.550 176.754 -0.204 RESID 49 (E): CA 58.120 58.120 57.953 0.167 RESID 49 (E): CB 28.290 28.290 29.346 -1.056 RESID 49 (E): H 9.390 9.390 8.700 0.690 RESID 50 (K): N 120.030 120.030 116.491 3.539 RESID 50 (K): HA 4.460 4.460 4.363 0.097 RESID 50 (K): C 175.070 175.070 176.916 -1.846 RESID 50 (K): CA 54.670 54.670 55.050 -0.380 RESID 50 (K): CB 33.170 33.170 32.206 0.963 RESID 50 (K): H 8.350 8.350 7.296 1.054 RESID 51 (R): N 119.720 119.720 122.084 -2.364 RESID 51 (R): HA 4.300 4.300 3.910 0.390 RESID 51 (R): C 174.530 174.530 174.815 -0.285 RESID 51 (R): CA 56.690 56.690 56.458 0.232 RESID 51 (R): CB 32.000 32.000 30.293 1.707 RESID 51 (R): H 7.220 7.220 7.241 -0.021 RESID 52 (E): N 119.700 119.700 119.456 0.244 RESID 52 (E): HA 4.690 4.690 4.313 0.377 RESID 52 (E): C 175.260 175.260 174.255 1.005 RESID 52 (E): CA 54.730 54.730 54.609 0.121 RESID 52 (E): H 8.690 8.690 8.060 0.630 RESID 53 (F): N 116.950 116.950 118.144 -1.194 RESID 53 (F): HA 5.160 5.160 5.070 0.090 RESID 53 (F): C 174.970 174.970 174.401 0.569 RESID 53 (F): CA 56.960 56.960 56.503 0.457 RESID 53 (F): CB 44.210 44.210 42.873 1.337 RESID 53 (F): H 8.590 8.590 7.852 0.738 RESID 54 (W): N 123.100 123.100 120.963 2.137 RESID 54 (W): HA 5.900 5.900 4.805 1.095 RESID 54 (W): C 177.820 177.820 176.024 1.796 RESID 54 (W): CA 56.240 56.240 57.582 -1.342 RESID 54 (W): CB 31.870 31.870 30.646 1.224 RESID 54 (W): H 9.520 9.520 9.160 0.360 RESID 55 (G): N 110.840 110.840 109.320 1.520 RESID 55 (G): CA 47.240 47.240 45.019 2.221 RESID 55 (G): H 9.550 9.550 8.391 1.159 RESID 57 (W): HA 5.210 5.210 4.498 0.712 RESID 57 (W): CA 57.700 57.700 55.453 2.247 RESID 58 (M): N 122.630 122.630 120.172 2.458 RESID 58 (M): HA 4.370 4.370 5.239 -0.869 RESID 58 (M): CA 55.230 55.230 54.903 0.327 RESID 58 (M): CB 35.910 35.910 35.077 0.833 RESID 58 (M): H 9.680 9.680 8.666 1.014 RESID 59 (E): HA 5.430 5.430 4.814 0.616 RESID 59 (E): C 175.570 175.570 175.067 0.503 RESID 59 (E): CA 54.260 54.260 55.084 -0.824 RESID 60 (L): N 126.920 126.920 121.171 5.749 RESID 60 (L): HA 6.060 6.060 5.009 1.051 RESID 60 (L): C 176.470 176.470 175.479 0.991 RESID 60 (L): CA 52.610 52.610 53.483 -0.873 RESID 60 (L): CB 47.480 47.480 45.132 2.348 RESID 60 (L): H 9.610 9.610 8.535 1.075 RESID 61 (E): N 123.560 123.560 120.508 3.052 RESID 61 (E): HA 5.180 5.180 4.594 0.586 RESID 61 (E): C 174.930 174.930 175.491 -0.561 RESID 61 (E): CA 55.050 55.050 54.824 0.226 RESID 61 (E): CB 32.200 32.200 32.991 -0.791 RESID 61 (E): H 9.070 9.070 7.799 1.271 RESID 62 (A): N 129.830 129.830 129.430 0.400 RESID 62 (A): HA 3.120 3.120 3.545 -0.425 RESID 62 (A): C 175.760 175.760 176.958 -1.198 RESID 62 (A): CA 52.680 52.680 52.890 -0.210 RESID 62 (A): CB 21.330 21.330 19.230 2.100 RESID 62 (A): H 9.030 9.030 8.535 0.495 RESID 63 (Q): N 122.550 122.550 123.686 -1.136 RESID 63 (Q): HA 4.750 4.750 4.350 0.400 RESID 63 (Q): C 175.470 175.470 177.257 -1.787 RESID 63 (Q): CA 53.940 53.940 54.913 -0.973 RESID 63 (Q): CB 29.650 29.650 30.764 -1.114 RESID 63 (Q): H 8.170 8.170 8.258 -0.088 RESID 64 (E): N 120.760 120.760 119.107 1.653 RESID 64 (E): HA 3.550 3.550 4.033 -0.483 RESID 64 (E): C 176.740 176.740 176.536 0.204 RESID 64 (E): CA 61.340 61.340 59.003 2.337 RESID 64 (E): CB 29.620 29.620 30.015 -0.394 RESID 64 (E): H 8.730 8.730 8.634 0.096 RESID 65 (K): N 112.820 112.820 113.333 -0.513 RESID 65 (K): HA 4.630 4.630 4.423 0.207 RESID 65 (K): C 175.960 175.960 174.959 1.001 RESID 65 (K): CA 54.790 54.790 55.729 -0.939 RESID 65 (K): CB 33.300 33.300 32.445 0.855 RESID 65 (K): H 8.750 8.750 7.867 0.882 RESID 66 (R): N 115.100 115.100 118.020 -2.920 RESID 66 (R): HA 5.300 5.300 4.584 0.716 RESID 66 (R): C 172.980 172.980 173.518 -0.538 RESID 66 (R): CA 53.530 53.530 55.639 -2.109 RESID 66 (R): CB 33.000 33.000 34.402 -1.402 RESID 66 (R): H 7.520 7.520 7.798 -0.278 RESID 67 (F): N 119.960 119.960 117.794 2.166 RESID 67 (F): HA 5.740 5.740 4.881 0.859 RESID 67 (F): C 176.040 176.040 173.872 2.168 RESID 67 (F): CA 56.120 56.120 57.546 -1.426 RESID 67 (F): CB 41.950 41.950 43.985 -2.035 RESID 67 (F): H 9.220 9.220 8.701 0.519 RESID 68 (T): N 111.030 111.030 121.557 -10.527 RESID 68 (T): HA 6.310 6.310 5.004 1.306 RESID 68 (T): C 175.340 175.340 172.630 2.710 RESID 68 (T): CA 57.990 57.990 60.757 -2.767 RESID 68 (T): CB 70.260 70.260 71.015 -0.755 RESID 68 (T): H 9.200 9.200 8.390 0.810 RESID 69 (Y): N 115.700 115.700 124.475 -8.775 RESID 69 (Y): HA 6.090 6.090 5.102 0.988 RESID 69 (Y): C 173.310 173.310 173.090 0.220 RESID 69 (Y): CA 55.500 55.500 55.059 0.441 RESID 69 (Y): CB 44.600 44.600 40.591 4.009 RESID 69 (Y): H 8.190 8.190 8.419 -0.229 RESID 70 (R): N 115.070 115.070 119.291 -4.221 RESID 70 (R): HA 5.510 5.510 4.422 1.088 RESID 70 (R): C 175.220 175.220 174.360 0.860 RESID 70 (R): CA 55.150 55.150 53.750 1.400 RESID 70 (R): CB 32.780 32.780 34.263 -1.482 RESID 70 (R): H 8.160 8.160 8.367 -0.207 RESID 71 (Y): N 118.750 118.750 119.857 -1.107 RESID 71 (Y): CA 56.120 56.120 56.708 -0.588 RESID 71 (Y): H 9.220 9.220 7.805 1.415 RESID 72 (Q): HA 4.420 4.420 4.764 -0.344 RESID 72 (Q): CA 54.850 54.850 54.644 0.206 RESID 72 (Q): CB 30.990 30.990 33.716 -2.726 RESID 73 (F): HA 5.830 5.830 4.559 1.271 RESID 73 (F): C 177.280 177.280 175.390 1.890 RESID 73 (F): CA 53.680 53.680 57.130 -3.450 RESID 73 (F): CB 39.800 39.800 42.644 -2.844 RESID 74 (G): N 108.520 108.520 108.963 -0.443 RESID 74 (G): CA 47.480 47.480 45.371 2.109 RESID 74 (G): H 9.350 9.350 7.860 1.490 RESID 75 (L): HA 5.370 5.370 5.084 0.286 RESID 75 (L): C 174.270 174.270 174.324 -0.054 RESID 75 (L): CA 53.790 53.790 54.427 -0.637 RESID 75 (L): CB 46.860 46.860 46.528 0.333 RESID 76 (F): N 135.230 135.230 125.823 9.407 RESID 76 (F): HA 4.340 4.340 5.120 -0.780 RESID 76 (F): C 174.690 174.690 173.663 1.027 RESID 76 (F): CA 56.900 56.900 56.402 0.498 RESID 76 (F): H 9.840 9.840 8.298 1.542 RESID 77 (D): N 125.580 125.580 127.212 -1.632 RESID 77 (D): HA 4.330 4.330 4.612 -0.282 RESID 77 (D): C 178.310 178.310 176.913 1.397 RESID 77 (D): CA 52.750 52.750 51.710 1.040 RESID 77 (D): CB 42.460 42.460 44.207 -1.747 RESID 77 (D): H 7.940 7.940 8.407 -0.467 RESID 78 (K): N 116.610 116.610 119.908 -3.298 RESID 78 (K): HA 4.090 4.090 3.918 0.172 RESID 78 (K): C 176.910 176.910 176.903 0.007 RESID 78 (K): CA 57.580 57.580 58.727 -1.147 RESID 78 (K): CB 31.030 31.030 31.930 -0.900 RESID 78 (K): H 9.030 9.030 8.499 0.531 RESID 79 (E): N 120.510 120.510 117.137 3.373 RESID 79 (E): HA 4.260 4.260 4.207 0.053 RESID 79 (E): C 176.160 176.160 177.196 -1.036 RESID 79 (E): CA 55.330 55.330 56.226 -0.896 RESID 79 (E): CB 29.420 29.420 28.835 0.585 RESID 79 (E): H 7.850 7.850 8.072 -0.222 RESID 80 (G): N 109.610 109.610 109.076 0.534 RESID 80 (G): C 172.820 172.820 173.635 -0.815 RESID 80 (G): CA 45.380 45.380 45.757 -0.377 RESID 80 (G): H 7.800 7.800 7.533 0.267 RESID 81 (N): N 117.680 117.680 118.681 -1.001 RESID 81 (N): HA 4.710 4.710 4.441 0.269 RESID 81 (N): C 174.110 174.110 174.971 -0.861 RESID 81 (N): CA 51.160 51.160 51.374 -0.214 RESID 81 (N): CB 40.160 40.160 38.610 1.550 RESID 81 (N): H 7.560 7.560 7.866 -0.306 RESID 82 (W): N 122.870 122.870 124.859 -1.989 RESID 82 (W): HA 5.150 5.150 4.426 0.724 RESID 82 (W): C 177.480 177.480 176.379 1.101 RESID 82 (W): CA 57.260 57.260 56.798 0.462 RESID 82 (W): H 8.480 8.480 8.063 0.417 RESID 83 (T): N 118.050 118.050 121.977 -3.927 RESID 83 (T): HA 4.820 4.820 4.860 -0.040 RESID 83 (T): C 173.630 173.630 173.949 -0.319 RESID 83 (T): CA 60.470 60.470 62.129 -1.659 RESID 83 (T): CB 72.050 72.050 70.968 1.082 RESID 83 (T): H 9.280 9.280 8.586 0.694 RESID 84 (V): N 125.990 125.990 122.713 3.277 RESID 84 (V): HA 4.530 4.530 4.308 0.222 RESID 84 (V): C 175.440 175.440 174.997 0.443 RESID 84 (V): CA 64.280 64.280 62.516 1.764 RESID 84 (V): CB 31.630 31.630 32.265 -0.635 RESID 84 (V): H 9.100 9.100 8.639 0.461 RESID 85 (V): N 124.640 124.640 121.012 3.628 RESID 85 (V): HA 4.970 4.970 4.740 0.230 RESID 85 (V): CA 58.050 58.050 59.010 -0.960 RESID 85 (V): CB 35.190 35.190 33.791 1.399 RESID 85 (V): H 7.430 7.430 8.249 -0.819 RESID 86 (P): HA 4.480 4.480 4.517 -0.037 RESID 86 (P): C 175.970 175.970 175.830 0.140 RESID 86 (P): CA 62.920 62.920 62.608 0.312 RESID 86 (P): CB 31.930 31.930 32.193 -0.263 RESID 87 (I): N 123.980 123.980 121.494 2.486 RESID 87 (I): HA 3.920 3.920 3.293 0.627 RESID 87 (I): C 175.510 175.510 175.072 0.438 RESID 87 (I): CA 60.120 60.120 59.803 0.317 RESID 87 (I): CB 37.550 37.550 37.164 0.386 RESID 87 (I): H 8.500 8.500 8.050 0.450 RESID 88 (N): N 119.050 119.050 125.359 -6.309 RESID 88 (N): HA 4.360 4.360 4.743 -0.383 RESID 88 (N): CA 52.210 52.210 52.315 -0.105 RESID 88 (N): CB 37.740 37.740 39.497 -1.757 RESID 88 (N): H 8.390 8.390 8.176 0.214 RESID 90 (T): HA 3.800 3.800 3.844 -0.044 RESID 90 (T): C 175.860 175.860 175.782 0.078 RESID 90 (T): CA 66.300 66.300 65.730 0.570 RESID 90 (T): CB 68.380 68.380 68.638 -0.258 RESID 91 (E): N 120.430 120.430 119.667 0.763 RESID 91 (E): HA 4.110 4.110 4.060 0.050 RESID 91 (E): C 179.320 179.320 178.775 0.545 RESID 91 (E): CA 59.460 59.460 58.895 0.565 RESID 91 (E): CB 29.040 29.040 29.036 0.004 RESID 91 (E): H 9.440 9.440 8.628 0.812 RESID 92 (V): N 119.810 119.810 119.861 -0.051 RESID 92 (V): HA 3.620 3.620 3.884 -0.264 RESID 92 (V): C 177.270 177.270 177.866 -0.596 RESID 92 (V): CA 65.950 65.950 65.817 0.133 RESID 92 (V): CB 31.480 31.480 31.544 -0.064 RESID 92 (V): H 7.010 7.010 7.832 -0.822 RESID 93 (V): N 120.570 120.570 120.886 -0.316 RESID 93 (V): HA 3.290 3.290 3.558 -0.268 RESID 93 (V): C 177.970 177.970 178.055 -0.085 RESID 93 (V): CA 67.350 67.350 66.311 1.039 RESID 93 (V): CB 31.460 31.460 31.224 0.236 RESID 93 (V): H 7.720 7.720 7.394 0.326 RESID 94 (E): N 118.100 118.100 118.395 -0.295 RESID 94 (E): HA 4.110 4.110 4.085 0.025 RESID 94 (E): C 179.420 179.420 179.129 0.291 RESID 94 (E): CA 59.650 59.650 59.272 0.379 RESID 94 (E): CB 29.390 29.390 29.286 0.104 RESID 94 (E): H 8.320 8.320 8.015 0.305 RESID 95 (R): N 120.330 120.330 120.543 -0.213 RESID 95 (R): HA 4.370 4.370 4.252 0.118 RESID 95 (R): C 179.510 179.510 178.738 0.772 RESID 95 (R): CA 57.540 57.540 58.409 -0.869 RESID 95 (R): CB 29.620 29.620 29.676 -0.056 RESID 95 (R): H 7.350 7.350 7.773 -0.423 RESID 96 (L): N 124.600 124.600 120.530 4.070 RESID 96 (L): HA 3.830 3.830 4.475 -0.645 RESID 96 (L): C 177.600 177.600 179.697 -2.097 RESID 96 (L): CA 59.290 59.290 57.928 1.361 RESID 96 (L): CB 39.600 39.600 41.422 -1.822 RESID 96 (L): H 8.600 8.600 8.030 0.570 RESID 97 (E): N 118.190 118.190 119.342 -1.152 RESID 97 (E): HA 3.740 3.740 4.003 -0.263 RESID 97 (E): C 177.630 177.630 178.971 -1.341 RESID 97 (E): CA 60.440 60.440 59.496 0.944 RESID 97 (E): CB 28.220 28.220 29.554 -1.334 RESID 97 (E): H 8.540 8.540 8.017 0.523 RESID 98 (Y): N 119.160 119.160 120.152 -0.992 RESID 98 (Y): HA 4.070 4.070 4.259 -0.189 RESID 98 (Y): C 179.010 179.010 177.159 1.851 RESID 98 (Y): CA 62.120 62.120 61.682 0.438 RESID 98 (Y): CB 38.790 38.790 38.728 0.062 RESID 98 (Y): H 8.380 8.380 7.869 0.511 RESID 99 (T): N 109.220 109.220 115.769 -6.549 RESID 99 (T): HA 4.310 4.310 4.077 0.233 RESID 99 (T): C 178.320 178.320 176.678 1.642 RESID 99 (T): CA 64.890 64.890 65.816 -0.926 RESID 99 (T): CB 69.810 69.810 68.390 1.420 RESID 99 (T): H 8.480 8.480 8.458 0.022 RESID 100 (L): N 128.250 128.250 120.323 7.927 RESID 100 (L): HA 3.540 3.540 4.121 -0.581 RESID 100 (L): C 177.870 177.870 178.428 -0.558 RESID 100 (L): CA 58.200 58.200 58.040 0.160 RESID 100 (L): CB 41.460 41.460 40.564 0.896 RESID 100 (L): H 8.200 8.200 7.759 0.441 RESID 101 (R): N 118.550 118.550 118.535 0.015 RESID 101 (R): HA 3.610 3.610 3.956 -0.346 RESID 101 (R): C 178.930 178.930 178.887 0.043 RESID 101 (R): CA 60.460 60.460 58.854 1.606 RESID 101 (R): CB 29.290 29.290 29.716 -0.426 RESID 101 (R): H 8.440 8.440 7.413 1.027 RESID 102 (E): N 119.760 119.760 119.136 0.624 RESID 102 (E): HA 3.920 3.920 4.081 -0.161 RESID 102 (E): C 178.360 178.360 178.869 -0.509 RESID 102 (E): CA 58.950 58.950 58.273 0.677 RESID 102 (E): CB 30.020 30.020 29.211 0.809 RESID 102 (E): H 7.970 7.970 7.731 0.239 RESID 103 (F): N 119.570 119.570 120.550 -0.980 RESID 103 (F): HA 3.920 3.920 4.075 -0.155 RESID 103 (F): C 175.350 175.350 176.894 -1.544 RESID 103 (F): CA 60.800 60.800 61.859 -1.059 RESID 103 (F): CB 39.540 39.540 39.383 0.158 RESID 103 (F): H 7.630 7.630 8.616 -0.986 RESID 104 (H): N 119.160 119.160 118.482 0.678 RESID 104 (H): HA 3.030 3.030 4.161 -1.131 RESID 104 (H): C 175.460 175.460 177.077 -1.617 RESID 104 (H): CA 60.710 60.710 60.050 0.660 RESID 104 (H): CB 31.730 31.730 29.893 1.837 RESID 104 (H): H 8.800 8.800 7.954 0.846 RESID 105 (E): N 117.900 117.900 119.102 -1.202 RESID 105 (E): HA 3.440 3.440 4.036 -0.596 RESID 105 (E): C 177.990 177.990 178.724 -0.734 RESID 105 (E): CA 59.610 59.610 59.573 0.037 RESID 105 (E): CB 29.300 29.300 29.342 -0.042 RESID 105 (E): H 7.890 7.890 7.721 0.169 RESID 106 (K): N 117.260 117.260 118.274 -1.014 RESID 106 (K): HA 3.970 3.970 4.027 -0.057 RESID 106 (K): C 179.570 179.570 178.680 0.890 RESID 106 (K): CA 58.710 58.710 58.756 -0.046 RESID 106 (K): CB 32.780 32.780 32.075 0.705 RESID 106 (K): H 6.870 6.870 7.372 -0.502 RESID 107 (L): N 123.180 123.180 121.541 1.639 RESID 107 (L): HA 3.450 3.450 3.818 -0.368 RESID 107 (L): C 177.170 177.170 178.509 -1.339 RESID 107 (L): CA 57.340 57.340 57.153 0.187 RESID 107 (L): CB 41.240 41.240 40.726 0.514 RESID 107 (L): H 8.020 8.020 7.697 0.323 RESID 108 (R): N 120.070 120.070 119.554 0.516 RESID 108 (R): HA 3.410 3.410 3.668 -0.258 RESID 108 (R): C 178.460 178.460 178.188 0.272 RESID 108 (R): CA 59.640 59.640 60.438 -0.798 RESID 108 (R): CB 29.210 29.210 29.829 -0.619 RESID 108 (R): H 8.680 8.680 7.753 0.927 RESID 109 (D): N 119.480 119.480 119.274 0.206 RESID 109 (D): HA 4.310 4.310 4.276 0.034 RESID 109 (D): C 178.900 178.900 178.473 0.427 RESID 109 (D): CA 57.140 57.140 57.288 -0.148 RESID 109 (D): CB 39.870 39.870 40.603 -0.733 RESID 109 (D): H 7.890 7.890 7.564 0.326 RESID 110 (L): N 122.740 122.740 120.697 2.043 RESID 110 (L): HA 4.100 4.100 3.874 0.226 RESID 110 (L): C 179.830 179.830 178.490 1.340 RESID 110 (L): CA 57.680 57.680 57.998 -0.318 RESID 110 (L): CB 41.290 41.290 41.906 -0.616 RESID 110 (L): H 7.650 7.650 7.371 0.279 RESID 111 (L): N 122.170 122.170 118.737 3.433 RESID 111 (L): HA 3.830 3.830 3.727 0.103 RESID 111 (L): C 179.990 179.990 178.937 1.053 RESID 111 (L): CA 58.610 58.610 57.970 0.640 RESID 111 (L): CB 39.380 39.380 41.353 -1.973 RESID 111 (L): H 8.320 8.320 7.823 0.497 RESID 112 (I): N 122.490 122.490 118.745 3.745 RESID 112 (I): HA 3.970 3.970 3.618 0.352 RESID 112 (I): C 180.930 180.930 177.868 3.062 RESID 112 (I): CA 64.660 64.660 65.117 -0.456 RESID 112 (I): CB 37.320 37.320 37.608 -0.287 RESID 112 (I): H 8.790 8.790 8.134 0.656 RESID 113 (S): N 119.860 119.860 115.028 4.832 RESID 113 (S): HA 4.400 4.400 4.249 0.151 RESID 113 (S): C 174.520 174.520 175.684 -1.164 RESID 113 (S): CA 61.390 61.390 60.860 0.530 RESID 113 (S): CB 62.630 62.630 63.363 -0.733 RESID 113 (S): H 7.720 7.720 7.648 0.072 RESID 114 (M): N 121.890 121.890 115.734 6.156 RESID 114 (M): HA 4.530 4.530 4.611 -0.081 RESID 114 (M): C 173.850 173.850 175.698 -1.848 RESID 114 (M): CA 55.330 55.330 55.509 -0.179 RESID 114 (M): CB 34.040 34.040 33.457 0.583 RESID 114 (M): H 7.480 7.480 7.179 0.301 RESID 115 (E): N 114.160 114.160 116.000 -1.840 RESID 115 (E): HA 3.900 3.900 3.929 -0.029 RESID 115 (E): C 174.880 174.880 175.074 -0.194 RESID 115 (E): CA 57.270 57.270 57.060 0.210 RESID 115 (E): CB 26.510 26.510 27.311 -0.801 RESID 115 (E): H 8.110 8.110 7.826 0.284 RESID 116 (L): N 119.870 119.870 120.752 -0.882 RESID 116 (L): HA 4.660 4.660 4.458 0.202 RESID 116 (L): C 174.910 174.910 176.455 -1.545 RESID 116 (L): CA 53.100 53.100 53.342 -0.242 RESID 116 (L): CB 45.570 45.570 41.438 4.132 RESID 116 (L): H 7.970 7.970 7.999 -0.029 RESID 117 (A): N 123.730 123.730 129.541 -5.811 RESID 117 (A): HA 4.450 4.450 4.261 0.189 RESID 117 (A): C 174.870 174.870 175.906 -1.036 RESID 117 (A): CA 50.870 50.870 52.244 -1.374 RESID 117 (A): CB 20.700 20.700 20.149 0.551 RESID 117 (A): H 7.530 7.530 8.570 -1.040 RESID 118 (L): N 121.610 121.610 121.090 0.520 RESID 118 (L): HA 5.480 5.480 5.713 -0.233 RESID 118 (L): C 175.560 175.560 175.927 -0.367 RESID 118 (L): CA 53.840 53.840 54.119 -0.279 RESID 118 (L): CB 43.490 43.490 45.477 -1.986 RESID 118 (L): H 8.250 8.250 8.276 -0.026 RESID 119 (E): N 127.300 127.300 124.241 3.059 RESID 119 (E): HA 5.120 5.120 4.930 0.190 RESID 119 (E): C 171.510 171.510 174.134 -2.624 RESID 119 (E): CA 52.970 52.970 53.589 -0.619 RESID 119 (E): CB 32.870 32.870 32.842 0.028 RESID 119 (E): H 8.730 8.730 8.518 0.212 RESID 120 (P): HA 4.570 4.570 4.415 0.155 RESID 120 (P): C 176.420 176.420 176.467 -0.047 RESID 120 (P): CA 61.760 61.760 62.570 -0.810 RESID 120 (P): CB 32.390 32.390 32.531 -0.141 RESID 121 (S): N 117.040 117.040 114.091 2.949 RESID 121 (S): HA 4.060 4.060 4.434 -0.374 RESID 121 (S): C 175.150 175.150 175.887 -0.737 RESID 121 (S): CA 59.230 59.230 57.471 1.759 RESID 121 (S): CB 62.970 62.970 64.507 -1.537 RESID 121 (S): H 8.690 8.690 8.190 0.500 RESID 122 (D): N 124.140 124.140 122.968 1.172 RESID 122 (D): HA 4.370 4.370 4.514 -0.144 RESID 122 (D): C 176.240 176.240 176.215 0.025 RESID 122 (D): CA 57.100 57.100 56.123 0.977 RESID 122 (D): CB 40.190 40.190 40.975 -0.785 RESID 122 (D): H 8.830 8.830 8.798 0.032 RESID 123 (D): N 115.720 115.720 117.680 -1.960 RESID 123 (D): HA 4.620 4.620 4.663 -0.043 RESID 123 (D): C 174.850 174.850 175.152 -0.302 RESID 123 (D): CA 52.790 52.790 53.915 -1.125 RESID 123 (D): CB 40.270 40.270 40.596 -0.326 RESID 123 (D): H 8.210 8.210 8.259 -0.049 RESID 124 (F): N 122.440 122.440 121.651 0.789 RESID 124 (F): HA 5.030 5.030 5.010 0.020 RESID 124 (F): C 174.040 174.040 175.362 -1.322 RESID 124 (F): CA 56.040 56.040 57.464 -1.423 RESID 124 (F): CB 42.170 42.170 39.313 2.857 RESID 124 (F): H 8.060 8.060 7.569 0.491 RESID 125 (N): N 126.850 126.850 126.524 0.326 RESID 125 (N): HA 4.740 4.740 4.590 0.150 RESID 125 (N): C 175.070 175.070 174.427 0.643 RESID 125 (N): CA 53.430 53.430 52.208 1.222 RESID 125 (N): CB 39.730 39.730 38.916 0.814 RESID 125 (N): H 7.700 7.700 8.262 -0.562 RESID 126 (D): N 120.330 120.330 119.324 1.006 RESID 126 (D): HA 4.130 4.130 4.461 -0.331 RESID 126 (D): C 176.280 176.280 174.779 1.501 RESID 126 (D): CA 56.030 56.030 54.750 1.280 RESID 126 (D): CB 39.100 39.100 40.296 -1.196 RESID 126 (D): H 7.300 7.300 8.387 -1.087 RESID 127 (E): N 127.840 127.840 119.837 8.003 RESID 127 (E): HA 4.360 4.360 4.578 -0.218 RESID 127 (E): CA 55.470 55.470 53.798 1.672 RESID 127 (E): H 8.320 8.320 7.793 0.527 RESID 128 (P): HA 4.670 4.670 4.511 0.159 RESID 128 (P): C 176.010 176.010 176.606 -0.596 RESID 128 (P): CA 63.630 63.630 62.661 0.969 RESID 128 (P): CB 31.940 31.940 32.679 -0.739 RESID 129 (V): N 122.940 122.940 121.131 1.809 RESID 129 (V): HA 3.990 3.990 3.909 0.081 RESID 129 (V): C 173.650 173.650 176.118 -2.468 RESID 129 (V): CA 60.980 60.980 63.089 -2.109 RESID 129 (V): CB 32.130 32.130 31.960 0.170 RESID 129 (V): H 7.990 7.990 8.154 -0.164 RESID 130 (K): N 124.620 124.620 127.761 -3.141 RESID 130 (K): HA 4.510 4.510 4.256 0.254 RESID 130 (K): C 174.900 174.900 176.636 -1.736 RESID 130 (K): CA 53.150 53.150 56.006 -2.856 RESID 130 (K): CB 34.510 34.510 32.001 2.509 RESID 130 (K): H 8.240 8.240 8.679 -0.439 RESID 131 (L): HA 3.800 3.800 4.179 -0.379 RESID 131 (L): C 178.400 178.400 178.060 0.340 RESID 131 (L): CA 56.050 56.050 56.741 -0.691 RESID 131 (L): CB 40.800 40.800 41.903 -1.103 RESID 132 (S): N 115.550 115.550 114.283 1.267 RESID 132 (S): HA 4.610 4.610 4.487 0.123 RESID 132 (S): C 172.970 172.970 173.766 -0.796 RESID 132 (S): CA 58.620 58.620 57.336 1.284 RESID 132 (S): CB 63.310 63.310 61.661 1.649 RESID 132 (S): H 9.070 9.070 8.179 0.891 N HA C CA CB H RESID 3 (L): 3.844 0.181 -1.386 -0.132 -0.940 0.490 RESID 4 (P): ----- -0.016 ----- 0.748 0.090 ----- RESID 5 (S): ----- 0.141 0.008 0.751 -0.012 ----- RESID 6 (G): 3.242 ----- -1.136 -0.358 ----- 0.987 RESID 7 (H): -1.936 -0.300 ----- 2.920 0.094 -0.890 RESID 8 (P): ----- 0.189 0.904 -0.200 -0.737 ----- RESID 9 (K): 2.066 -0.101 -0.496 0.730 ----- 0.255 RESID 10 (S): -2.391 -0.245 -0.132 -0.145 ----- 0.629 RESID 11 (R): 0.878 -0.060 -0.569 0.100 0.222 -0.994 RESID 12 (L): -0.149 -0.253 -0.403 -2.544 -2.710 -0.556 RESID 13 (I): -0.611 0.062 0.454 0.254 -0.362 -0.057 RESID 14 (K): 3.858 -0.008 1.297 1.553 0.015 0.224 RESID 15 (K): 0.865 0.100 0.348 -0.238 -0.467 0.551 RESID 16 (F): -0.959 0.506 2.841 -4.027 0.584 0.529 RESID 17 (T): 3.591 0.277 -0.515 0.790 0.597 1.190 RESID 18 (A): -0.677 0.108 0.534 0.052 -0.154 -0.424 RESID 19 (L): -0.338 -0.011 0.421 2.623 0.505 -0.151 RESID 20 (G): -3.435 ----- ----- -0.904 ----- 0.331 RESID 21 (P): ----- 0.630 -1.690 0.764 -3.626 ----- RESID 22 (Y): 2.732 0.790 -0.431 -1.054 3.338 -0.326 RESID 23 (I): -4.432 0.133 -2.218 0.679 0.236 0.283 RESID 24 (R): -1.180 ----- 0.097 -4.144 ----- -0.566 RESID 25 (E): 1.201 0.040 -0.550 2.019 -0.290 0.579 RESID 26 (G): 2.060 ----- 1.295 0.727 ----- 0.203 RESID 27 (Q): -2.097 -0.204 0.263 -0.031 -0.181 -0.592 RESID 28 (C): 0.567 0.469 -1.159 -0.741 -0.027 -1.232 RESID 29 (E): 7.989 0.603 -0.929 -1.415 2.128 -0.662 RESID 31 (N): ----- -0.093 ----- 0.813 0.598 ----- RESID 32 (R): ----- 0.905 ----- 0.674 0.420 ----- RESID 34 (F): ----- 0.623 -1.290 0.436 2.574 ----- RESID 35 (F): 3.925 0.782 -0.355 -1.719 0.416 1.180 RESID 36 (D): -0.047 0.399 ----- 1.445 0.511 1.074 RESID 37 (C): ----- -0.523 -0.596 -0.498 -0.985 ----- RESID 38 (L): 5.126 -0.434 -0.798 -0.687 -3.228 -0.427 RESID 39 (A): -2.086 -0.209 1.264 1.708 0.962 -0.681 RESID 40 (V): -2.590 0.069 -1.090 0.568 0.994 0.533 RESID 41 (C): ----- -1.392 -2.065 1.211 -1.847 ----- RESID 42 (V): 11.291 -0.605 0.227 0.956 -0.192 0.703 RESID 43 (N): 1.882 -0.044 1.724 -0.274 -0.607 -0.715 RESID 44 (V): 4.393 -0.341 0.065 -0.132 -0.821 0.094 RESID 45 (K): 2.775 -0.072 ----- 1.577 -0.216 0.034 RESID 46 (P): ----- -0.026 -1.328 0.597 -0.272 ----- RESID 47 (A): 3.030 0.169 -1.743 -0.344 -1.130 0.006 RESID 48 (P): ----- -0.447 0.426 1.373 -0.188 ----- RESID 49 (E): -1.555 0.142 -0.204 0.167 -1.056 0.690 RESID 50 (K): 3.539 0.097 -1.846 -0.380 0.963 1.054 RESID 51 (R): -2.364 0.390 -0.285 0.232 1.707 -0.021 RESID 52 (E): 0.244 0.377 1.005 0.121 ----- 0.630 RESID 53 (F): -1.194 0.090 0.569 0.457 1.337 0.738 RESID 54 (W): 2.137 1.095 1.796 -1.342 1.224 0.360 RESID 55 (G): 1.520 ----- ----- 2.221 ----- 1.159 RESID 57 (W): ----- 0.712 ----- 2.247 ----- ----- RESID 58 (M): 2.458 -0.869 ----- 0.327 0.833 1.014 RESID 59 (E): ----- 0.616 0.503 -0.824 ----- ----- RESID 60 (L): 5.749 1.051 0.991 -0.873 2.348 1.075 RESID 61 (E): 3.052 0.586 -0.561 0.226 -0.791 1.271 RESID 62 (A): 0.400 -0.425 -1.198 -0.210 2.100 0.495 RESID 63 (Q): -1.136 0.400 -1.787 -0.973 -1.114 -0.088 RESID 64 (E): 1.653 -0.483 0.204 2.337 -0.394 0.096 RESID 65 (K): -0.513 0.207 1.001 -0.939 0.855 0.882 RESID 66 (R): -2.920 0.716 -0.538 -2.109 -1.402 -0.278 RESID 67 (F): 2.166 0.859 2.168 -1.426 -2.035 0.519 RESID 68 (T): -10.527 1.306 2.710 -2.767 -0.755 0.810 RESID 69 (Y): -8.775 0.988 0.220 0.441 4.009 -0.229 RESID 70 (R): -4.221 1.088 0.860 1.400 -1.482 -0.207 RESID 71 (Y): -1.107 ----- ----- -0.588 ----- 1.415 RESID 72 (Q): ----- -0.344 ----- 0.206 -2.726 ----- RESID 73 (F): ----- 1.271 1.890 -3.450 -2.844 ----- RESID 74 (G): -0.443 ----- ----- 2.109 ----- 1.490 RESID 75 (L): ----- 0.286 -0.054 -0.637 0.333 ----- RESID 76 (F): 9.407 -0.780 1.027 0.498 ----- 1.542 RESID 77 (D): -1.632 -0.282 1.397 1.040 -1.747 -0.467 RESID 78 (K): -3.298 0.172 0.007 -1.147 -0.900 0.531 RESID 79 (E): 3.373 0.053 -1.036 -0.896 0.585 -0.222 RESID 80 (G): 0.534 ----- -0.815 -0.377 ----- 0.267 RESID 81 (N): -1.001 0.269 -0.861 -0.214 1.550 -0.306 RESID 82 (W): -1.989 0.724 1.101 0.462 ----- 0.417 RESID 83 (T): -3.927 -0.040 -0.319 -1.659 1.082 0.694 RESID 84 (V): 3.277 0.222 0.443 1.764 -0.635 0.461 RESID 85 (V): 3.628 0.230 ----- -0.960 1.399 -0.819 RESID 86 (P): ----- -0.037 0.140 0.312 -0.263 ----- RESID 87 (I): 2.486 0.627 0.438 0.317 0.386 0.450 RESID 88 (N): -6.309 -0.383 ----- -0.105 -1.757 0.214 RESID 90 (T): ----- -0.044 0.078 0.570 -0.258 ----- RESID 91 (E): 0.763 0.050 0.545 0.565 0.004 0.812 RESID 92 (V): -0.051 -0.264 -0.596 0.133 -0.064 -0.822 RESID 93 (V): -0.316 -0.268 -0.085 1.039 0.236 0.326 RESID 94 (E): -0.295 0.025 0.291 0.379 0.104 0.305 RESID 95 (R): -0.213 0.118 0.772 -0.869 -0.056 -0.423 RESID 96 (L): 4.070 -0.645 -2.097 1.361 -1.822 0.570 RESID 97 (E): -1.152 -0.263 -1.341 0.944 -1.334 0.523 RESID 98 (Y): -0.992 -0.189 1.851 0.438 0.062 0.511 RESID 99 (T): -6.549 0.233 1.642 -0.926 1.420 0.022 RESID 100 (L): 7.927 -0.581 -0.558 0.160 0.896 0.441 RESID 101 (R): 0.015 -0.346 0.043 1.606 -0.426 1.027 RESID 102 (E): 0.624 -0.161 -0.509 0.677 0.809 0.239 RESID 103 (F): -0.980 -0.155 -1.544 -1.059 0.158 -0.986 RESID 104 (H): 0.678 -1.131 -1.617 0.660 1.837 0.846 RESID 105 (E): -1.202 -0.596 -0.734 0.037 -0.042 0.169 RESID 106 (K): -1.014 -0.057 0.890 -0.046 0.705 -0.502 RESID 107 (L): 1.639 -0.368 -1.339 0.187 0.514 0.323 RESID 108 (R): 0.516 -0.258 0.272 -0.798 -0.619 0.927 RESID 109 (D): 0.206 0.034 0.427 -0.148 -0.733 0.326 RESID 110 (L): 2.043 0.226 1.340 -0.318 -0.616 0.279 RESID 111 (L): 3.433 0.103 1.053 0.640 -1.973 0.497 RESID 112 (I): 3.745 0.352 3.062 -0.456 -0.287 0.656 RESID 113 (S): 4.832 0.151 -1.164 0.530 -0.733 0.072 RESID 114 (M): 6.156 -0.081 -1.848 -0.179 0.583 0.301 RESID 115 (E): -1.840 -0.029 -0.194 0.210 -0.801 0.284 RESID 116 (L): -0.882 0.202 -1.545 -0.242 4.132 -0.029 RESID 117 (A): -5.811 0.189 -1.036 -1.374 0.551 -1.040 RESID 118 (L): 0.520 -0.233 -0.367 -0.279 -1.986 -0.026 RESID 119 (E): 3.059 0.190 -2.624 -0.619 0.028 0.212 RESID 120 (P): ----- 0.155 -0.047 -0.810 -0.141 ----- RESID 121 (S): 2.949 -0.374 -0.737 1.759 -1.537 0.500 RESID 122 (D): 1.172 -0.144 0.025 0.977 -0.785 0.032 RESID 123 (D): -1.960 -0.043 -0.302 -1.125 -0.326 -0.049 RESID 124 (F): 0.789 0.020 -1.322 -1.423 2.857 0.491 RESID 125 (N): 0.326 0.150 0.643 1.222 0.814 -0.562 RESID 126 (D): 1.006 -0.331 1.501 1.280 -1.196 -1.087 RESID 127 (E): 8.003 -0.218 ----- 1.672 ----- 0.527 RESID 128 (P): ----- 0.159 -0.596 0.969 -0.739 ----- RESID 129 (V): 1.809 0.081 -2.468 -2.109 0.170 -0.164 RESID 130 (K): -3.141 0.254 -1.736 -2.856 2.509 -0.439 RESID 131 (L): ----- -0.379 0.340 -0.691 -1.103 ----- RESID 132 (S): 1.267 0.123 -0.796 1.284 1.649 0.891 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 106 Average Difference: -0.672 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 131 Average Difference: -0.087 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 111 Average Difference: 0.118 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 127 Average Difference: -0.037 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 111 Average Difference: 0.012 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 106 Average Difference: -0.224 +/- 0.618 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 115.716 2.564 RESID 2 (T): HA 4.550 4.550 4.581 -0.031 RESID 2 (T): C 174.150 174.150 174.566 -0.416 RESID 2 (T): CA 61.600 61.600 61.635 -0.035 RESID 2 (T): CB 69.970 69.970 69.703 0.267 RESID 2 (T): H 8.470 8.470 8.273 0.197 RESID 3 (L): N 125.130 125.130 121.489 3.641 RESID 3 (L): HA 4.660 4.660 4.483 0.177 RESID 3 (L): C 176.690 176.690 177.822 -1.132 RESID 3 (L): CA 53.540 53.540 53.907 -0.367 RESID 3 (L): CB 40.050 40.050 40.866 -0.816 RESID 3 (L): H 8.580 8.580 8.077 0.503 RESID 4 (P): HA 4.360 4.360 4.375 -0.015 RESID 4 (P): CA 65.470 65.470 64.830 0.640 RESID 4 (P): CB 31.890 31.890 31.853 0.037 RESID 5 (S): HA 4.580 4.580 4.441 0.139 RESID 5 (S): C 175.510 175.510 175.289 0.221 RESID 5 (S): CA 59.410 59.410 59.310 0.100 RESID 5 (S): CB 63.110 63.110 63.488 -0.378 RESID 6 (G): N 112.010 112.010 107.642 4.368 RESID 6 (G): C 173.300 173.300 173.834 -0.534 RESID 6 (G): CA 44.530 44.530 45.156 -0.626 RESID 6 (G): H 8.620 8.620 7.476 1.144 RESID 7 (H): N 119.440 119.440 120.935 -1.495 RESID 7 (H): HA 4.680 4.680 4.997 -0.317 RESID 7 (H): CA 56.340 56.340 52.567 3.773 RESID 7 (H): CB 31.030 31.030 30.622 0.408 RESID 7 (H): H 7.170 7.170 8.011 -0.841 RESID 8 (P): HA 4.790 4.790 4.566 0.224 RESID 8 (P): C 178.140 178.140 177.223 0.917 RESID 8 (P): CA 62.850 62.850 63.008 -0.159 RESID 8 (P): CB 31.980 31.980 32.729 -0.749 RESID 9 (K): N 127.570 127.570 126.478 1.092 RESID 9 (K): HA 4.170 4.170 4.252 -0.082 RESID 9 (K): C 178.050 178.050 178.538 -0.488 RESID 9 (K): CA 60.830 60.830 60.059 0.771 RESID 9 (K): H 9.000 9.000 8.729 0.271 RESID 10 (S): N 113.610 113.610 115.156 -1.546 RESID 10 (S): HA 4.120 4.120 4.232 -0.112 RESID 10 (S): C 176.750 176.750 176.830 -0.080 RESID 10 (S): CA 61.050 61.050 61.411 -0.361 RESID 10 (S): H 9.170 9.170 8.636 0.534 RESID 11 (R): N 122.220 122.220 121.583 0.637 RESID 11 (R): HA 4.150 4.150 4.206 -0.056 RESID 11 (R): C 177.890 177.890 178.450 -0.560 RESID 11 (R): CA 58.280 58.280 58.341 -0.061 RESID 11 (R): CB 30.010 30.010 29.825 0.185 RESID 11 (R): H 7.100 7.100 7.992 -0.892 RESID 12 (L): N 121.360 121.360 121.616 -0.256 RESID 12 (L): HA 3.570 3.570 3.760 -0.190 RESID 12 (L): C 177.890 177.890 178.697 -0.807 RESID 12 (L): CA 56.000 56.000 58.193 -2.192 RESID 12 (L): CB 39.440 39.440 41.771 -2.331 RESID 12 (L): H 7.220 7.220 7.974 -0.754 RESID 13 (I): N 118.920 118.920 118.649 0.271 RESID 13 (I): HA 3.770 3.770 3.763 0.007 RESID 13 (I): C 179.060 179.060 178.213 0.847 RESID 13 (I): CA 65.130 65.130 64.819 0.311 RESID 13 (I): CB 36.430 36.430 36.777 -0.347 RESID 13 (I): H 8.590 8.590 8.820 -0.230 RESID 14 (K): N 121.950 121.950 118.329 3.621 RESID 14 (K): HA 4.130 4.130 4.134 -0.004 RESID 14 (K): C 179.810 179.810 178.868 0.942 RESID 14 (K): CA 60.060 60.060 58.589 1.472 RESID 14 (K): CB 32.080 32.080 32.081 -0.001 RESID 14 (K): H 7.730 7.730 7.535 0.195 RESID 15 (K): N 119.750 119.750 119.038 0.712 RESID 15 (K): HA 4.120 4.120 4.026 0.094 RESID 15 (K): C 179.700 179.700 179.463 0.237 RESID 15 (K): CA 58.730 58.730 59.109 -0.379 RESID 15 (K): CB 31.950 31.950 32.416 -0.466 RESID 15 (K): H 7.800 7.800 7.433 0.367 RESID 16 (F): N 117.660 117.660 118.900 -1.240 RESID 16 (F): HA 4.760 4.760 4.326 0.434 RESID 16 (F): C 180.960 180.960 178.210 2.750 RESID 16 (F): CA 56.640 56.640 60.364 -3.724 RESID 16 (F): CB 38.800 38.800 38.321 0.479 RESID 16 (F): H 9.130 9.130 8.562 0.568 RESID 17 (T): N 120.130 120.130 115.581 4.549 RESID 17 (T): HA 4.370 4.370 4.305 0.065 RESID 17 (T): C 175.550 175.550 176.237 -0.687 RESID 17 (T): CA 66.840 66.840 65.714 1.126 RESID 17 (T): CB 68.920 68.920 68.605 0.315 RESID 17 (T): H 8.940 8.940 7.780 1.160 RESID 18 (A): N 122.170 122.170 122.987 -0.817 RESID 18 (A): HA 4.380 4.380 4.267 0.113 RESID 18 (A): C 178.110 178.110 177.805 0.305 RESID 18 (A): CA 53.390 53.390 53.381 0.009 RESID 18 (A): CB 18.300 18.300 18.704 -0.405 RESID 18 (A): H 7.310 7.310 7.724 -0.414 RESID 19 (L): N 116.080 116.080 116.152 -0.072 RESID 19 (L): HA 4.370 4.370 4.428 -0.058 RESID 19 (L): C 176.620 176.620 176.215 0.405 RESID 19 (L): CA 56.630 56.630 53.974 2.656 RESID 19 (L): CB 42.420 42.420 42.027 0.393 RESID 19 (L): H 7.580 7.580 7.748 -0.168 RESID 20 (G): N 103.280 103.280 106.879 -3.599 RESID 20 (G): CA 44.060 44.060 45.092 -1.032 RESID 20 (G): H 7.650 7.650 7.402 0.248 RESID 21 (P): HA 4.870 4.870 4.474 0.396 RESID 21 (P): C 174.850 174.850 176.416 -1.566 RESID 21 (P): CA 63.140 63.140 62.401 0.739 RESID 21 (P): CB 28.900 28.900 32.069 -3.169 RESID 22 (Y): N 120.690 120.690 116.007 4.683 RESID 22 (Y): HA 5.180 5.180 4.498 0.682 RESID 22 (Y): C 176.340 176.340 175.712 0.628 RESID 22 (Y): CA 57.780 57.780 57.621 0.159 RESID 22 (Y): CB 41.500 41.500 38.196 3.304 RESID 22 (Y): H 7.680 7.680 7.818 -0.138 RESID 23 (I): N 119.130 119.130 121.734 -2.604 RESID 23 (I): HA 4.120 4.120 4.261 -0.141 RESID 23 (I): C 174.210 174.210 176.509 -2.299 RESID 23 (I): CA 61.830 61.830 60.020 1.810 RESID 23 (I): CB 38.500 38.500 38.981 -0.481 RESID 23 (I): H 8.860 8.860 8.676 0.184 RESID 24 (R): N 126.540 126.540 126.420 0.120 RESID 24 (R): C 177.290 177.290 176.112 1.178 RESID 24 (R): CA 52.090 52.090 55.722 -3.632 RESID 24 (R): H 8.100 8.100 8.929 -0.829 RESID 25 (E): N 126.990 126.990 123.993 2.997 RESID 25 (E): HA 4.100 4.100 4.608 -0.508 RESID 25 (E): C 176.780 176.780 176.164 0.616 RESID 25 (E): CA 60.860 60.860 55.514 5.346 RESID 25 (E): CB 29.650 29.650 30.834 -1.184 RESID 25 (E): H 9.400 9.400 7.924 1.476 RESID 26 (G): N 109.830 109.830 108.164 1.666 RESID 26 (G): C 174.380 174.380 172.998 1.382 RESID 26 (G): CA 45.520 45.520 45.129 0.391 RESID 26 (G): H 8.070 8.070 8.071 -0.001 RESID 27 (Q): N 117.670 117.670 119.582 -1.912 RESID 27 (Q): HA 4.310 4.310 4.643 -0.333 RESID 27 (Q): C 175.350 175.350 175.801 -0.451 RESID 27 (Q): CA 55.320 55.320 55.147 0.173 RESID 27 (Q): CB 29.340 29.340 30.442 -1.102 RESID 27 (Q): H 7.690 7.690 8.509 -0.819 RESID 28 (C): N 119.770 119.770 121.142 -1.372 RESID 28 (C): HA 4.540 4.540 4.147 0.393 RESID 28 (C): C 173.480 173.480 175.382 -1.902 RESID 28 (C): CA 58.810 58.810 59.733 -0.923 RESID 28 (C): CB 27.070 27.070 27.072 -0.002 RESID 28 (C): H 7.510 7.510 8.990 -1.480 RESID 29 (E): N 124.370 124.370 120.345 4.025 RESID 29 (E): HA 4.540 4.540 4.228 0.312 RESID 29 (E): C 174.810 174.810 176.240 -1.430 RESID 29 (E): CA 55.560 55.560 57.461 -1.901 RESID 29 (E): CB 30.030 30.030 30.412 -0.382 RESID 29 (E): H 7.840 7.840 8.219 -0.379 RESID 31 (N): HA 4.580 4.580 4.614 -0.034 RESID 31 (N): CA 53.450 53.450 52.899 0.551 RESID 31 (N): CB 39.200 39.200 38.766 0.434 RESID 32 (R): HA 5.510 5.510 4.531 0.979 RESID 32 (R): CA 55.050 55.050 54.419 0.631 RESID 32 (R): CB 33.480 33.480 33.038 0.442 RESID 34 (F): HA 5.240 5.240 4.653 0.587 RESID 34 (F): C 172.210 172.210 173.923 -1.713 RESID 34 (F): CA 57.690 57.690 57.350 0.340 RESID 34 (F): CB 44.100 44.100 41.544 2.556 RESID 35 (F): N 125.800 125.800 121.462 4.338 RESID 35 (F): HA 5.170 5.170 4.427 0.743 RESID 35 (F): C 173.110 173.110 173.457 -0.347 RESID 35 (F): CA 54.860 54.860 56.513 -1.653 RESID 35 (F): CB 43.250 43.250 42.900 0.350 RESID 35 (F): H 8.660 8.660 7.568 1.092 RESID 36 (D): N 120.960 120.960 123.720 -2.760 RESID 36 (D): HA 4.580 4.580 4.032 0.548 RESID 36 (D): CA 54.160 54.160 52.882 1.278 RESID 36 (D): CB 41.030 41.030 40.921 0.109 RESID 36 (D): H 9.370 9.370 8.525 0.845 RESID 37 (C): HA 3.990 3.990 4.276 -0.286 RESID 37 (C): C 173.460 173.460 173.326 0.134 RESID 37 (C): CA 57.610 57.610 57.839 -0.229 RESID 37 (C): CB 27.170 27.170 27.445 -0.275 RESID 38 (L): N 131.890 131.890 126.920 4.970 RESID 38 (L): HA 4.210 4.210 4.822 -0.612 RESID 38 (L): C 175.570 175.570 176.552 -0.982 RESID 38 (L): CA 53.530 53.530 54.197 -0.667 RESID 38 (L): CB 37.270 37.270 42.324 -5.054 RESID 38 (L): H 8.430 8.430 8.559 -0.129 RESID 39 (A): N 127.100 127.100 131.039 -3.939 RESID 39 (A): HA 4.340 4.340 4.551 -0.211 RESID 39 (A): C 178.500 178.500 176.862 1.638 RESID 39 (A): CA 55.380 55.380 52.873 2.507 RESID 39 (A): CB 21.110 21.110 20.603 0.507 RESID 39 (A): H 7.960 7.960 8.683 -0.723 RESID 40 (V): N 116.260 116.260 114.232 2.028 RESID 40 (V): HA 4.620 4.620 4.686 -0.066 RESID 40 (V): C 173.990 173.990 174.004 -0.014 RESID 40 (V): CA 60.940 60.940 59.388 1.552 RESID 40 (V): CB 36.480 36.480 35.269 1.211 RESID 40 (V): H 8.590 8.590 7.976 0.614 RESID 41 (C): HA 3.880 3.880 4.962 -1.082 RESID 41 (C): C 174.640 174.640 175.356 -0.716 RESID 41 (C): CA 59.280 59.280 57.237 2.042 RESID 41 (C): CB 26.700 26.700 29.685 -2.985 RESID 42 (V): N 131.320 131.320 122.550 8.770 RESID 42 (V): HA 3.480 3.480 4.149 -0.669 RESID 42 (V): C 176.270 176.270 175.673 0.597 RESID 42 (V): CA 65.390 65.390 63.426 1.964 RESID 42 (V): CB 31.840 31.840 32.117 -0.277 RESID 42 (V): H 8.610 8.610 8.226 0.384 RESID 43 (N): N 116.070 116.070 115.852 0.218 RESID 43 (N): HA 4.790 4.790 4.917 -0.127 RESID 43 (N): C 175.160 175.160 173.400 1.760 RESID 43 (N): CA 52.690 52.690 53.065 -0.375 RESID 43 (N): CB 39.940 39.940 40.703 -0.763 RESID 43 (N): H 7.280 7.280 7.634 -0.354 RESID 44 (V): N 121.350 121.350 121.011 0.339 RESID 44 (V): HA 4.120 4.120 4.282 -0.162 RESID 44 (V): C 175.460 175.460 176.217 -0.757 RESID 44 (V): CA 61.930 61.930 61.523 0.407 RESID 44 (V): CB 31.630 31.630 32.238 -0.608 RESID 44 (V): H 8.520 8.520 8.492 0.029 RESID 45 (K): N 123.190 123.190 121.262 1.928 RESID 45 (K): HA 4.210 4.210 4.174 0.036 RESID 45 (K): CA 59.080 59.080 58.724 0.356 RESID 45 (K): CB 30.500 30.500 30.632 -0.132 RESID 45 (K): H 8.100 8.100 8.420 -0.320 RESID 46 (P): HA 4.370 4.370 4.447 -0.077 RESID 46 (P): C 174.380 174.380 175.958 -1.578 RESID 46 (P): CA 63.060 63.060 62.290 0.770 RESID 46 (P): CB 31.660 31.660 32.174 -0.514 RESID 47 (A): N 124.500 124.500 121.485 3.015 RESID 47 (A): HA 4.470 4.470 4.271 0.199 RESID 47 (A): C 176.130 176.130 178.138 -2.008 RESID 47 (A): CA 50.740 50.740 51.718 -0.977 RESID 47 (A): CB 17.300 17.300 18.326 -1.026 RESID 47 (A): H 8.300 8.300 8.456 -0.156 RESID 48 (P): HA 3.810 3.810 4.272 -0.462 RESID 48 (P): C 178.270 178.270 178.270 0.000 RESID 48 (P): CA 66.150 66.150 64.828 1.323 RESID 48 (P): CB 31.990 31.990 31.896 0.094 RESID 49 (E): N 116.300 116.300 118.270 -1.970 RESID 49 (E): HA 4.290 4.290 4.105 0.185 RESID 49 (E): C 176.550 176.550 177.123 -0.573 RESID 49 (E): CA 58.120 58.120 58.670 -0.550 RESID 49 (E): CB 28.290 28.290 28.522 -0.232 RESID 49 (E): H 9.390 9.390 8.776 0.614 RESID 50 (K): N 120.030 120.030 117.499 2.531 RESID 50 (K): HA 4.460 4.460 4.463 -0.003 RESID 50 (K): C 175.070 175.070 176.387 -1.317 RESID 50 (K): CA 54.670 54.670 55.302 -0.632 RESID 50 (K): CB 33.170 33.170 32.621 0.549 RESID 50 (K): H 8.350 8.350 7.293 1.057 RESID 51 (R): N 119.720 119.720 121.783 -2.063 RESID 51 (R): HA 4.300 4.300 4.123 0.177 RESID 51 (R): C 174.530 174.530 174.955 -0.425 RESID 51 (R): CA 56.690 56.690 56.836 -0.146 RESID 51 (R): CB 32.000 32.000 31.194 0.806 RESID 51 (R): H 7.220 7.220 7.381 -0.161 RESID 52 (E): N 119.700 119.700 121.979 -2.279 RESID 52 (E): HA 4.690 4.690 4.292 0.398 RESID 52 (E): C 175.260 175.260 174.704 0.556 RESID 52 (E): CA 54.730 54.730 55.143 -0.413 RESID 52 (E): H 8.690 8.690 8.223 0.467 RESID 53 (F): N 116.950 116.950 119.225 -2.275 RESID 53 (F): HA 5.160 5.160 4.761 0.399 RESID 53 (F): C 174.970 174.970 174.584 0.386 RESID 53 (F): CA 56.960 56.960 55.589 1.371 RESID 53 (F): CB 44.210 44.210 42.042 2.168 RESID 53 (F): H 8.590 8.590 7.932 0.658 RESID 54 (W): N 123.100 123.100 119.950 3.150 RESID 54 (W): HA 5.900 5.900 4.781 1.119 RESID 54 (W): C 177.820 177.820 176.289 1.531 RESID 54 (W): CA 56.240 56.240 57.235 -0.995 RESID 54 (W): CB 31.870 31.870 30.902 0.968 RESID 54 (W): H 9.520 9.520 9.141 0.379 RESID 55 (G): N 110.840 110.840 107.741 3.099 RESID 55 (G): CA 47.240 47.240 45.023 2.217 RESID 55 (G): H 9.550 9.550 8.352 1.198 RESID 57 (W): HA 5.210 5.210 4.369 0.841 RESID 57 (W): CA 57.700 57.700 56.947 0.753 RESID 58 (M): N 122.630 122.630 121.500 1.130 RESID 58 (M): HA 4.370 4.370 4.966 -0.596 RESID 58 (M): CA 55.230 55.230 54.360 0.870 RESID 58 (M): CB 35.910 35.910 34.497 1.413 RESID 58 (M): H 9.680 9.680 8.657 1.023 RESID 59 (E): HA 5.430 5.430 4.641 0.789 RESID 59 (E): C 175.570 175.570 175.372 0.198 RESID 59 (E): CA 54.260 54.260 55.352 -1.092 RESID 60 (L): N 126.920 126.920 119.474 7.446 RESID 60 (L): HA 6.060 6.060 4.811 1.249 RESID 60 (L): C 176.470 176.470 174.529 1.941 RESID 60 (L): CA 52.610 52.610 53.482 -0.872 RESID 60 (L): CB 47.480 47.480 45.319 2.161 RESID 60 (L): H 9.610 9.610 8.202 1.408 RESID 61 (E): N 123.560 123.560 121.140 2.420 RESID 61 (E): HA 5.180 5.180 4.428 0.752 RESID 61 (E): C 174.930 174.930 174.961 -0.031 RESID 61 (E): CA 55.050 55.050 55.033 0.017 RESID 61 (E): CB 32.200 32.200 31.958 0.242 RESID 61 (E): H 9.070 9.070 8.461 0.609 RESID 62 (A): N 129.830 129.830 128.832 0.998 RESID 62 (A): HA 3.120 3.120 3.136 -0.016 RESID 62 (A): C 175.760 175.760 176.719 -0.959 RESID 62 (A): CA 52.680 52.680 52.583 0.097 RESID 62 (A): CB 21.330 21.330 19.075 2.255 RESID 62 (A): H 9.030 9.030 8.402 0.628 RESID 63 (Q): N 122.550 122.550 123.207 -0.657 RESID 63 (Q): HA 4.750 4.750 4.115 0.635 RESID 63 (Q): C 175.470 175.470 177.195 -1.725 RESID 63 (Q): CA 53.940 53.940 55.468 -1.528 RESID 63 (Q): CB 29.650 29.650 29.883 -0.233 RESID 63 (Q): H 8.170 8.170 7.957 0.213 RESID 64 (E): N 120.760 120.760 119.638 1.122 RESID 64 (E): HA 3.550 3.550 4.015 -0.465 RESID 64 (E): C 176.740 176.740 175.915 0.825 RESID 64 (E): CA 61.340 61.340 59.425 1.915 RESID 64 (E): CB 29.620 29.620 29.815 -0.195 RESID 64 (E): H 8.730 8.730 8.684 0.046 RESID 65 (K): N 112.820 112.820 113.240 -0.420 RESID 65 (K): HA 4.630 4.630 4.322 0.308 RESID 65 (K): C 175.960 175.960 175.062 0.898 RESID 65 (K): CA 54.790 54.790 55.462 -0.671 RESID 65 (K): CB 33.300 33.300 32.251 1.050 RESID 65 (K): H 8.750 8.750 8.225 0.525 RESID 66 (R): N 115.100 115.100 118.635 -3.535 RESID 66 (R): HA 5.300 5.300 4.661 0.639 RESID 66 (R): C 172.980 172.980 173.486 -0.506 RESID 66 (R): CA 53.530 53.530 55.461 -1.931 RESID 66 (R): CB 33.000 33.000 33.997 -0.997 RESID 66 (R): H 7.520 7.520 7.534 -0.014 RESID 67 (F): N 119.960 119.960 117.293 2.667 RESID 67 (F): HA 5.740 5.740 4.852 0.888 RESID 67 (F): C 176.040 176.040 174.648 1.392 RESID 67 (F): CA 56.120 56.120 57.395 -1.275 RESID 67 (F): CB 41.950 41.950 44.026 -2.076 RESID 67 (F): H 9.220 9.220 8.303 0.917 RESID 68 (T): N 111.030 111.030 116.034 -5.004 RESID 68 (T): HA 6.310 6.310 4.803 1.507 RESID 68 (T): C 175.340 175.340 172.688 2.652 RESID 68 (T): CA 57.990 57.990 59.419 -1.429 RESID 68 (T): CB 70.260 70.260 70.720 -0.460 RESID 68 (T): H 9.200 9.200 8.043 1.157 RESID 69 (Y): N 115.700 115.700 120.926 -5.226 RESID 69 (Y): HA 6.090 6.090 4.731 1.359 RESID 69 (Y): C 173.310 173.310 174.000 -0.690 RESID 69 (Y): CA 55.500 55.500 57.744 -2.244 RESID 69 (Y): CB 44.600 44.600 42.430 2.170 RESID 69 (Y): H 8.190 8.190 8.731 -0.541 RESID 70 (R): N 115.070 115.070 120.711 -5.641 RESID 70 (R): HA 5.510 5.510 4.689 0.821 RESID 70 (R): C 175.220 175.220 174.642 0.578 RESID 70 (R): CA 55.150 55.150 54.761 0.390 RESID 70 (R): CB 32.780 32.780 33.863 -1.083 RESID 70 (R): H 8.160 8.160 8.607 -0.447 RESID 71 (Y): N 118.750 118.750 119.288 -0.538 RESID 71 (Y): CA 56.120 56.120 56.653 -0.533 RESID 71 (Y): H 9.220 9.220 7.987 1.233 RESID 72 (Q): HA 4.420 4.420 4.820 -0.400 RESID 72 (Q): CA 54.850 54.850 54.763 0.087 RESID 72 (Q): CB 30.990 30.990 32.834 -1.844 RESID 73 (F): HA 5.830 5.830 4.569 1.261 RESID 73 (F): C 177.280 177.280 175.910 1.370 RESID 73 (F): CA 53.680 53.680 57.394 -3.713 RESID 73 (F): CB 39.800 39.800 41.268 -1.468 RESID 74 (G): N 108.520 108.520 108.315 0.205 RESID 74 (G): CA 47.480 47.480 45.017 2.463 RESID 74 (G): H 9.350 9.350 7.662 1.688 RESID 75 (L): HA 5.370 5.370 5.061 0.309 RESID 75 (L): C 174.270 174.270 174.743 -0.473 RESID 75 (L): CA 53.790 53.790 54.305 -0.515 RESID 75 (L): CB 46.860 46.860 46.559 0.301 RESID 76 (F): N 135.230 135.230 126.313 8.917 RESID 76 (F): HA 4.340 4.340 5.152 -0.812 RESID 76 (F): C 174.690 174.690 173.784 0.906 RESID 76 (F): CA 56.900 56.900 56.964 -0.064 RESID 76 (F): H 9.840 9.840 8.589 1.251 RESID 77 (D): N 125.580 125.580 127.832 -2.252 RESID 77 (D): HA 4.330 4.330 4.667 -0.337 RESID 77 (D): C 178.310 178.310 177.165 1.145 RESID 77 (D): CA 52.750 52.750 53.938 -1.188 RESID 77 (D): CB 42.460 42.460 43.660 -1.200 RESID 77 (D): H 7.940 7.940 7.945 -0.005 RESID 78 (K): N 116.610 116.610 118.126 -1.516 RESID 78 (K): HA 4.090 4.090 4.135 -0.045 RESID 78 (K): C 176.910 176.910 177.065 -0.155 RESID 78 (K): CA 57.580 57.580 58.700 -1.120 RESID 78 (K): CB 31.030 31.030 32.537 -1.507 RESID 78 (K): H 9.030 9.030 8.556 0.474 RESID 79 (E): N 120.510 120.510 117.830 2.680 RESID 79 (E): HA 4.260 4.260 4.387 -0.127 RESID 79 (E): C 176.160 176.160 176.790 -0.630 RESID 79 (E): CA 55.330 55.330 55.996 -0.666 RESID 79 (E): CB 29.420 29.420 30.009 -0.589 RESID 79 (E): H 7.850 7.850 7.755 0.095 RESID 80 (G): N 109.610 109.610 107.859 1.751 RESID 80 (G): C 172.820 172.820 173.874 -1.054 RESID 80 (G): CA 45.380 45.380 44.760 0.621 RESID 80 (G): H 7.800 7.800 7.898 -0.098 RESID 81 (N): N 117.680 117.680 117.917 -0.237 RESID 81 (N): HA 4.710 4.710 4.559 0.151 RESID 81 (N): C 174.110 174.110 175.382 -1.272 RESID 81 (N): CA 51.160 51.160 52.857 -1.697 RESID 81 (N): CB 40.160 40.160 38.980 1.180 RESID 81 (N): H 7.560 7.560 7.909 -0.349 RESID 82 (W): N 122.870 122.870 127.578 -4.708 RESID 82 (W): HA 5.150 5.150 4.666 0.484 RESID 82 (W): C 177.480 177.480 175.981 1.499 RESID 82 (W): CA 57.260 57.260 57.260 -0.000 RESID 82 (W): H 8.480 8.480 8.347 0.133 RESID 83 (T): N 118.050 118.050 123.072 -5.022 RESID 83 (T): HA 4.820 4.820 4.433 0.387 RESID 83 (T): C 173.630 173.630 172.862 0.768 RESID 83 (T): CA 60.470 60.470 61.314 -0.844 RESID 83 (T): CB 72.050 72.050 72.061 -0.011 RESID 83 (T): H 9.280 9.280 8.686 0.594 RESID 84 (V): N 125.990 125.990 122.503 3.487 RESID 84 (V): HA 4.530 4.530 4.900 -0.370 RESID 84 (V): C 175.440 175.440 174.983 0.457 RESID 84 (V): CA 64.280 64.280 61.822 2.458 RESID 84 (V): CB 31.630 31.630 31.815 -0.185 RESID 84 (V): H 9.100 9.100 8.322 0.778 RESID 85 (V): N 124.640 124.640 123.718 0.922 RESID 85 (V): HA 4.970 4.970 4.774 0.196 RESID 85 (V): CA 58.050 58.050 58.459 -0.409 RESID 85 (V): CB 35.190 35.190 32.515 2.675 RESID 85 (V): H 7.430 7.430 8.360 -0.930 RESID 86 (P): HA 4.480 4.480 4.577 -0.097 RESID 86 (P): C 175.970 175.970 175.817 0.153 RESID 86 (P): CA 62.920 62.920 62.672 0.248 RESID 86 (P): CB 31.930 31.930 32.294 -0.364 RESID 87 (I): N 123.980 123.980 120.830 3.150 RESID 87 (I): HA 3.920 3.920 3.444 0.476 RESID 87 (I): C 175.510 175.510 175.887 -0.377 RESID 87 (I): CA 60.120 60.120 59.286 0.834 RESID 87 (I): CB 37.550 37.550 38.044 -0.494 RESID 87 (I): H 8.500 8.500 7.963 0.537 RESID 88 (N): N 119.050 119.050 123.687 -4.637 RESID 88 (N): HA 4.360 4.360 4.522 -0.162 RESID 88 (N): CA 52.210 52.210 53.357 -1.147 RESID 88 (N): CB 37.740 37.740 38.946 -1.206 RESID 88 (N): H 8.390 8.390 7.926 0.464 RESID 90 (T): HA 3.800 3.800 3.878 -0.078 RESID 90 (T): C 175.860 175.860 175.980 -0.120 RESID 90 (T): CA 66.300 66.300 66.244 0.056 RESID 90 (T): CB 68.380 68.380 68.540 -0.160 RESID 91 (E): N 120.430 120.430 119.351 1.079 RESID 91 (E): HA 4.110 4.110 4.044 0.066 RESID 91 (E): C 179.320 179.320 178.714 0.606 RESID 91 (E): CA 59.460 59.460 59.014 0.446 RESID 91 (E): CB 29.040 29.040 29.031 0.009 RESID 91 (E): H 9.440 9.440 8.679 0.761 RESID 92 (V): N 119.810 119.810 120.439 -0.629 RESID 92 (V): HA 3.620 3.620 3.792 -0.172 RESID 92 (V): C 177.270 177.270 177.714 -0.444 RESID 92 (V): CA 65.950 65.950 66.073 -0.123 RESID 92 (V): CB 31.480 31.480 32.015 -0.535 RESID 92 (V): H 7.010 7.010 7.647 -0.637 RESID 93 (V): N 120.570 120.570 120.341 0.229 RESID 93 (V): HA 3.290 3.290 3.477 -0.187 RESID 93 (V): C 177.970 177.970 177.594 0.376 RESID 93 (V): CA 67.350 67.350 66.429 0.921 RESID 93 (V): CB 31.460 31.460 31.581 -0.121 RESID 93 (V): H 7.720 7.720 7.353 0.367 RESID 94 (E): N 118.100 118.100 118.464 -0.364 RESID 94 (E): HA 4.110 4.110 4.231 -0.121 RESID 94 (E): C 179.420 179.420 178.917 0.503 RESID 94 (E): CA 59.650 59.650 59.331 0.319 RESID 94 (E): CB 29.390 29.390 29.327 0.063 RESID 94 (E): H 8.320 8.320 8.255 0.065 RESID 95 (R): N 120.330 120.330 120.542 -0.212 RESID 95 (R): HA 4.370 4.370 4.174 0.196 RESID 95 (R): C 179.510 179.510 178.701 0.809 RESID 95 (R): CA 57.540 57.540 58.486 -0.946 RESID 95 (R): CB 29.620 29.620 29.556 0.064 RESID 95 (R): H 7.350 7.350 7.870 -0.520 RESID 96 (L): N 124.600 124.600 119.552 5.048 RESID 96 (L): HA 3.830 3.830 4.248 -0.418 RESID 96 (L): C 177.600 177.600 179.474 -1.874 RESID 96 (L): CA 59.290 59.290 57.722 1.568 RESID 96 (L): CB 39.600 39.600 41.504 -1.903 RESID 96 (L): H 8.600 8.600 7.732 0.868 RESID 97 (E): N 118.190 118.190 119.825 -1.635 RESID 97 (E): HA 3.740 3.740 3.897 -0.157 RESID 97 (E): C 177.630 177.630 179.093 -1.463 RESID 97 (E): CA 60.440 60.440 59.633 0.807 RESID 97 (E): CB 28.220 28.220 29.444 -1.224 RESID 97 (E): H 8.540 8.540 7.885 0.655 RESID 98 (Y): N 119.160 119.160 120.038 -0.878 RESID 98 (Y): HA 4.070 4.070 4.246 -0.176 RESID 98 (Y): C 179.010 179.010 177.344 1.666 RESID 98 (Y): CA 62.120 62.120 61.655 0.465 RESID 98 (Y): CB 38.790 38.790 38.617 0.173 RESID 98 (Y): H 8.380 8.380 7.878 0.502 RESID 99 (T): N 109.220 109.220 115.076 -5.856 RESID 99 (T): HA 4.310 4.310 4.004 0.306 RESID 99 (T): C 178.320 178.320 176.750 1.570 RESID 99 (T): CA 64.890 64.890 66.623 -1.733 RESID 99 (T): CB 69.810 69.810 69.152 0.658 RESID 99 (T): H 8.480 8.480 8.214 0.266 RESID 100 (L): N 128.250 128.250 119.444 8.806 RESID 100 (L): HA 3.540 3.540 4.163 -0.623 RESID 100 (L): C 177.870 177.870 178.211 -0.341 RESID 100 (L): CA 58.200 58.200 57.606 0.594 RESID 100 (L): CB 41.460 41.460 40.468 0.993 RESID 100 (L): H 8.200 8.200 8.146 0.054 RESID 101 (R): N 118.550 118.550 119.729 -1.179 RESID 101 (R): HA 3.610 3.610 3.894 -0.284 RESID 101 (R): C 178.930 178.930 178.555 0.375 RESID 101 (R): CA 60.460 60.460 59.112 1.348 RESID 101 (R): CB 29.290 29.290 29.786 -0.496 RESID 101 (R): H 8.440 8.440 8.075 0.365 RESID 102 (E): N 119.760 119.760 118.517 1.243 RESID 102 (E): HA 3.920 3.920 3.995 -0.075 RESID 102 (E): C 178.360 178.360 178.651 -0.291 RESID 102 (E): CA 58.950 58.950 58.245 0.705 RESID 102 (E): CB 30.020 30.020 28.843 1.177 RESID 102 (E): H 7.970 7.970 7.811 0.159 RESID 103 (F): N 119.570 119.570 121.538 -1.968 RESID 103 (F): HA 3.920 3.920 4.028 -0.108 RESID 103 (F): C 175.350 175.350 177.034 -1.684 RESID 103 (F): CA 60.800 60.800 61.861 -1.061 RESID 103 (F): CB 39.540 39.540 39.316 0.224 RESID 103 (F): H 7.630 7.630 7.918 -0.288 RESID 104 (H): N 119.160 119.160 117.848 1.312 RESID 104 (H): HA 3.030 3.030 4.203 -1.173 RESID 104 (H): C 175.460 175.460 177.228 -1.768 RESID 104 (H): CA 60.710 60.710 59.868 0.842 RESID 104 (H): CB 31.730 31.730 29.770 1.960 RESID 104 (H): H 8.800 8.800 7.835 0.965 RESID 105 (E): N 117.900 117.900 119.199 -1.299 RESID 105 (E): HA 3.440 3.440 3.957 -0.517 RESID 105 (E): C 177.990 177.990 178.708 -0.718 RESID 105 (E): CA 59.610 59.610 59.649 -0.039 RESID 105 (E): CB 29.300 29.300 29.606 -0.306 RESID 105 (E): H 7.890 7.890 7.645 0.245 RESID 106 (K): N 117.260 117.260 118.473 -1.213 RESID 106 (K): HA 3.970 3.970 4.011 -0.041 RESID 106 (K): C 179.570 179.570 178.663 0.907 RESID 106 (K): CA 58.710 58.710 58.860 -0.150 RESID 106 (K): CB 32.780 32.780 32.196 0.584 RESID 106 (K): H 6.870 6.870 7.508 -0.638 RESID 107 (L): N 123.180 123.180 121.892 1.288 RESID 107 (L): HA 3.450 3.450 3.896 -0.446 RESID 107 (L): C 177.170 177.170 178.451 -1.281 RESID 107 (L): CA 57.340 57.340 56.748 0.591 RESID 107 (L): CB 41.240 41.240 40.680 0.560 RESID 107 (L): H 8.020 8.020 7.665 0.355 RESID 108 (R): N 120.070 120.070 119.299 0.771 RESID 108 (R): HA 3.410 3.410 3.673 -0.263 RESID 108 (R): C 178.460 178.460 178.236 0.224 RESID 108 (R): CA 59.640 59.640 60.259 -0.619 RESID 108 (R): CB 29.210 29.210 29.438 -0.228 RESID 108 (R): H 8.680 8.680 7.633 1.047 RESID 109 (D): N 119.480 119.480 118.577 0.903 RESID 109 (D): HA 4.310 4.310 4.363 -0.053 RESID 109 (D): C 178.900 178.900 178.515 0.385 RESID 109 (D): CA 57.140 57.140 56.983 0.157 RESID 109 (D): CB 39.870 39.870 40.304 -0.434 RESID 109 (D): H 7.890 7.890 7.666 0.224 RESID 110 (L): N 122.740 122.740 120.835 1.905 RESID 110 (L): HA 4.100 4.100 3.945 0.155 RESID 110 (L): C 179.830 179.830 178.657 1.173 RESID 110 (L): CA 57.680 57.680 57.949 -0.269 RESID 110 (L): CB 41.290 41.290 41.974 -0.684 RESID 110 (L): H 7.650 7.650 7.273 0.377 RESID 111 (L): N 122.170 122.170 119.128 3.042 RESID 111 (L): HA 3.830 3.830 3.868 -0.038 RESID 111 (L): C 179.990 179.990 179.131 0.859 RESID 111 (L): CA 58.610 58.610 58.130 0.480 RESID 111 (L): CB 39.380 39.380 41.483 -2.103 RESID 111 (L): H 8.320 8.320 8.094 0.226 RESID 112 (I): N 122.490 122.490 117.725 4.765 RESID 112 (I): HA 3.970 3.970 3.721 0.249 RESID 112 (I): C 180.930 180.930 177.577 3.353 RESID 112 (I): CA 64.660 64.660 65.160 -0.500 RESID 112 (I): CB 37.320 37.320 37.575 -0.255 RESID 112 (I): H 8.790 8.790 8.083 0.707 RESID 113 (S): N 119.860 119.860 115.352 4.508 RESID 113 (S): HA 4.400 4.400 4.290 0.110 RESID 113 (S): C 174.520 174.520 175.534 -1.014 RESID 113 (S): CA 61.390 61.390 61.005 0.385 RESID 113 (S): CB 62.630 62.630 63.459 -0.829 RESID 113 (S): H 7.720 7.720 7.719 0.001 RESID 114 (M): N 121.890 121.890 116.183 5.707 RESID 114 (M): HA 4.530 4.530 4.689 -0.159 RESID 114 (M): C 173.850 173.850 175.581 -1.731 RESID 114 (M): CA 55.330 55.330 55.661 -0.331 RESID 114 (M): CB 34.040 34.040 33.743 0.297 RESID 114 (M): H 7.480 7.480 7.225 0.255 RESID 115 (E): N 114.160 114.160 116.238 -2.078 RESID 115 (E): HA 3.900 3.900 3.965 -0.065 RESID 115 (E): C 174.880 174.880 175.097 -0.217 RESID 115 (E): CA 57.270 57.270 57.058 0.212 RESID 115 (E): CB 26.510 26.510 27.467 -0.957 RESID 115 (E): H 8.110 8.110 7.902 0.208 RESID 116 (L): N 119.870 119.870 121.321 -1.451 RESID 116 (L): HA 4.660 4.660 4.575 0.085 RESID 116 (L): C 174.910 174.910 176.362 -1.452 RESID 116 (L): CA 53.100 53.100 52.997 0.103 RESID 116 (L): CB 45.570 45.570 41.814 3.756 RESID 116 (L): H 7.970 7.970 8.014 -0.044 RESID 117 (A): N 123.730 123.730 128.004 -4.274 RESID 117 (A): HA 4.450 4.450 4.300 0.150 RESID 117 (A): C 174.870 174.870 176.095 -1.225 RESID 117 (A): CA 50.870 50.870 52.333 -1.463 RESID 117 (A): CB 20.700 20.700 19.934 0.766 RESID 117 (A): H 7.530 7.530 8.486 -0.956 RESID 118 (L): N 121.610 121.610 122.601 -0.991 RESID 118 (L): HA 5.480 5.480 5.000 0.480 RESID 118 (L): C 175.560 175.560 176.025 -0.465 RESID 118 (L): CA 53.840 53.840 55.026 -1.187 RESID 118 (L): CB 43.490 43.490 43.794 -0.304 RESID 118 (L): H 8.250 8.250 8.355 -0.105 RESID 119 (E): N 127.300 127.300 126.209 1.091 RESID 119 (E): HA 5.120 5.120 4.985 0.135 RESID 119 (E): C 171.510 171.510 173.887 -2.377 RESID 119 (E): CA 52.970 52.970 54.347 -1.377 RESID 119 (E): CB 32.870 32.870 32.712 0.158 RESID 119 (E): H 8.730 8.730 8.549 0.181 RESID 120 (P): HA 4.570 4.570 4.732 -0.162 RESID 120 (P): C 176.420 176.420 176.869 -0.449 RESID 120 (P): CA 61.760 61.760 62.396 -0.636 RESID 120 (P): CB 32.390 32.390 32.591 -0.201 RESID 121 (S): N 117.040 117.040 115.209 1.831 RESID 121 (S): HA 4.060 4.060 4.539 -0.479 RESID 121 (S): C 175.150 175.150 175.486 -0.336 RESID 121 (S): CA 59.230 59.230 58.403 0.827 RESID 121 (S): CB 62.970 62.970 64.100 -1.130 RESID 121 (S): H 8.690 8.690 8.579 0.111 RESID 122 (D): N 124.140 124.140 125.692 -1.552 RESID 122 (D): HA 4.370 4.370 4.566 -0.196 RESID 122 (D): C 176.240 176.240 176.221 0.019 RESID 122 (D): CA 57.100 57.100 56.405 0.695 RESID 122 (D): CB 40.190 40.190 41.161 -0.971 RESID 122 (D): H 8.830 8.830 9.013 -0.183 RESID 123 (D): N 115.720 115.720 117.369 -1.649 RESID 123 (D): HA 4.620 4.620 4.735 -0.115 RESID 123 (D): C 174.850 174.850 174.797 0.053 RESID 123 (D): CA 52.790 52.790 53.534 -0.744 RESID 123 (D): CB 40.270 40.270 40.756 -0.486 RESID 123 (D): H 8.210 8.210 8.058 0.152 RESID 124 (F): N 122.440 122.440 120.582 1.858 RESID 124 (F): HA 5.030 5.030 4.740 0.290 RESID 124 (F): C 174.040 174.040 173.159 0.881 RESID 124 (F): CA 56.040 56.040 57.896 -1.856 RESID 124 (F): CB 42.170 42.170 41.936 0.234 RESID 124 (F): H 8.060 8.060 7.700 0.360 RESID 125 (N): N 126.850 126.850 121.440 5.410 RESID 125 (N): HA 4.740 4.740 4.903 -0.163 RESID 125 (N): C 175.070 175.070 173.040 2.030 RESID 125 (N): CA 53.430 53.430 53.602 -0.172 RESID 125 (N): CB 39.730 39.730 39.775 -0.045 RESID 125 (N): H 7.700 7.700 7.715 -0.015 RESID 126 (D): N 120.330 120.330 123.533 -3.203 RESID 126 (D): HA 4.130 4.130 4.715 -0.585 RESID 126 (D): C 176.280 176.280 175.618 0.662 RESID 126 (D): CA 56.030 56.030 55.050 0.980 RESID 126 (D): CB 39.100 39.100 43.161 -4.061 RESID 126 (D): H 7.300 7.300 8.745 -1.445 RESID 127 (E): N 127.840 127.840 119.987 7.853 RESID 127 (E): HA 4.360 4.360 4.627 -0.267 RESID 127 (E): CA 55.470 55.470 55.756 -0.286 RESID 127 (E): H 8.320 8.320 8.227 0.093 RESID 128 (P): HA 4.670 4.670 4.024 0.646 RESID 128 (P): C 176.010 176.010 176.451 -0.441 RESID 128 (P): CA 63.630 63.630 62.563 1.067 RESID 128 (P): CB 31.940 31.940 32.261 -0.321 RESID 129 (V): N 122.940 122.940 119.381 3.559 RESID 129 (V): HA 3.990 3.990 3.891 0.099 RESID 129 (V): C 173.650 173.650 175.302 -1.652 RESID 129 (V): CA 60.980 60.980 62.545 -1.565 RESID 129 (V): CB 32.130 32.130 32.585 -0.455 RESID 129 (V): H 7.990 7.990 7.763 0.227 RESID 130 (K): N 124.620 124.620 128.009 -3.389 RESID 130 (K): HA 4.510 4.510 4.407 0.103 RESID 130 (K): C 174.900 174.900 175.573 -0.673 RESID 130 (K): CA 53.150 53.150 55.420 -2.270 RESID 130 (K): CB 34.510 34.510 31.996 2.514 RESID 130 (K): H 8.240 8.240 8.342 -0.102 RESID 131 (L): HA 3.800 3.800 4.145 -0.345 RESID 131 (L): C 178.400 178.400 178.405 -0.005 RESID 131 (L): CA 56.050 56.050 56.108 -0.058 RESID 131 (L): CB 40.800 40.800 41.994 -1.194 RESID 132 (S): N 115.550 115.550 114.865 0.685 RESID 132 (S): HA 4.610 4.610 4.421 0.189 RESID 132 (S): C 172.970 172.970 173.764 -0.794 RESID 132 (S): CA 58.620 58.620 57.626 0.994 RESID 132 (S): CB 63.310 63.310 61.872 1.438 RESID 132 (S): H 9.070 9.070 8.189 0.881 N HA C CA CB H RESID 3 (L): 3.641 0.177 -1.132 -0.367 -0.816 0.503 RESID 4 (P): ----- -0.015 ----- 0.640 0.037 ----- RESID 5 (S): ----- 0.139 0.221 0.100 -0.378 ----- RESID 6 (G): 4.368 ----- -0.534 -0.626 ----- 1.144 RESID 7 (H): -1.495 -0.317 ----- 3.773 0.408 -0.841 RESID 8 (P): ----- 0.224 0.917 -0.159 -0.749 ----- RESID 9 (K): 1.092 -0.082 -0.488 0.771 ----- 0.271 RESID 10 (S): -1.546 -0.112 -0.080 -0.361 ----- 0.534 RESID 11 (R): 0.637 -0.056 -0.560 -0.061 0.185 -0.892 RESID 12 (L): -0.256 -0.190 -0.807 -2.192 -2.331 -0.754 RESID 13 (I): 0.271 0.007 0.847 0.311 -0.347 -0.230 RESID 14 (K): 3.621 -0.004 0.942 1.472 -0.001 0.195 RESID 15 (K): 0.712 0.094 0.237 -0.379 -0.466 0.367 RESID 16 (F): -1.240 0.434 2.750 -3.724 0.479 0.568 RESID 17 (T): 4.549 0.065 -0.687 1.126 0.315 1.160 RESID 18 (A): -0.817 0.113 0.305 0.009 -0.405 -0.414 RESID 19 (L): -0.072 -0.058 0.405 2.656 0.393 -0.168 RESID 20 (G): -3.599 ----- ----- -1.032 ----- 0.248 RESID 21 (P): ----- 0.396 -1.566 0.739 -3.169 ----- RESID 22 (Y): 4.683 0.682 0.628 0.159 3.304 -0.138 RESID 23 (I): -2.604 -0.141 -2.299 1.810 -0.481 0.184 RESID 24 (R): 0.120 ----- 1.178 -3.632 ----- -0.829 RESID 25 (E): 2.997 -0.508 0.616 5.346 -1.184 1.476 RESID 26 (G): 1.666 ----- 1.382 0.391 ----- -0.001 RESID 27 (Q): -1.912 -0.333 -0.451 0.173 -1.102 -0.819 RESID 28 (C): -1.372 0.393 -1.902 -0.923 -0.002 -1.480 RESID 29 (E): 4.025 0.312 -1.430 -1.901 -0.382 -0.379 RESID 31 (N): ----- -0.034 ----- 0.551 0.434 ----- RESID 32 (R): ----- 0.979 ----- 0.631 0.442 ----- RESID 34 (F): ----- 0.587 -1.713 0.340 2.556 ----- RESID 35 (F): 4.338 0.743 -0.347 -1.653 0.350 1.092 RESID 36 (D): -2.760 0.548 ----- 1.278 0.109 0.845 RESID 37 (C): ----- -0.286 0.134 -0.229 -0.275 ----- RESID 38 (L): 4.970 -0.612 -0.982 -0.667 -5.054 -0.129 RESID 39 (A): -3.939 -0.211 1.638 2.507 0.507 -0.723 RESID 40 (V): 2.028 -0.066 -0.014 1.552 1.211 0.614 RESID 41 (C): ----- -1.082 -0.716 2.042 -2.985 ----- RESID 42 (V): 8.770 -0.669 0.597 1.964 -0.277 0.384 RESID 43 (N): 0.218 -0.127 1.760 -0.375 -0.763 -0.354 RESID 44 (V): 0.339 -0.162 -0.757 0.407 -0.608 0.029 RESID 45 (K): 1.928 0.036 ----- 0.356 -0.132 -0.320 RESID 46 (P): ----- -0.077 -1.578 0.770 -0.514 ----- RESID 47 (A): 3.015 0.199 -2.008 -0.977 -1.026 -0.156 RESID 48 (P): ----- -0.462 0.000 1.323 0.094 ----- RESID 49 (E): -1.970 0.185 -0.573 -0.550 -0.232 0.614 RESID 50 (K): 2.531 -0.003 -1.317 -0.632 0.549 1.057 RESID 51 (R): -2.063 0.177 -0.425 -0.146 0.806 -0.161 RESID 52 (E): -2.279 0.398 0.556 -0.413 ----- 0.467 RESID 53 (F): -2.275 0.399 0.386 1.371 2.168 0.658 RESID 54 (W): 3.150 1.119 1.531 -0.995 0.968 0.379 RESID 55 (G): 3.099 ----- ----- 2.217 ----- 1.198 RESID 57 (W): ----- 0.841 ----- 0.753 ----- ----- RESID 58 (M): 1.130 -0.596 ----- 0.870 1.413 1.023 RESID 59 (E): ----- 0.789 0.198 -1.092 ----- ----- RESID 60 (L): 7.446 1.249 1.941 -0.872 2.161 1.408 RESID 61 (E): 2.420 0.752 -0.031 0.017 0.242 0.609 RESID 62 (A): 0.998 -0.016 -0.959 0.097 2.255 0.628 RESID 63 (Q): -0.657 0.635 -1.725 -1.528 -0.233 0.213 RESID 64 (E): 1.122 -0.465 0.825 1.915 -0.195 0.046 RESID 65 (K): -0.420 0.308 0.898 -0.671 1.050 0.525 RESID 66 (R): -3.535 0.639 -0.506 -1.931 -0.997 -0.014 RESID 67 (F): 2.667 0.888 1.392 -1.275 -2.076 0.917 RESID 68 (T): -5.004 1.507 2.652 -1.429 -0.460 1.157 RESID 69 (Y): -5.226 1.359 -0.690 -2.244 2.170 -0.541 RESID 70 (R): -5.641 0.821 0.578 0.390 -1.083 -0.447 RESID 71 (Y): -0.538 ----- ----- -0.533 ----- 1.233 RESID 72 (Q): ----- -0.400 ----- 0.087 -1.844 ----- RESID 73 (F): ----- 1.261 1.370 -3.713 -1.468 ----- RESID 74 (G): 0.205 ----- ----- 2.463 ----- 1.688 RESID 75 (L): ----- 0.309 -0.473 -0.515 0.301 ----- RESID 76 (F): 8.917 -0.812 0.906 -0.064 ----- 1.251 RESID 77 (D): -2.252 -0.337 1.145 -1.188 -1.200 -0.005 RESID 78 (K): -1.516 -0.045 -0.155 -1.120 -1.507 0.474 RESID 79 (E): 2.680 -0.127 -0.630 -0.666 -0.589 0.095 RESID 80 (G): 1.751 ----- -1.054 0.621 ----- -0.098 RESID 81 (N): -0.237 0.151 -1.272 -1.697 1.180 -0.349 RESID 82 (W): -4.708 0.484 1.499 -0.000 ----- 0.133 RESID 83 (T): -5.022 0.387 0.768 -0.844 -0.011 0.594 RESID 84 (V): 3.487 -0.370 0.457 2.458 -0.185 0.778 RESID 85 (V): 0.922 0.196 ----- -0.409 2.675 -0.930 RESID 86 (P): ----- -0.097 0.153 0.248 -0.364 ----- RESID 87 (I): 3.150 0.476 -0.377 0.834 -0.494 0.537 RESID 88 (N): -4.637 -0.162 ----- -1.147 -1.206 0.464 RESID 90 (T): ----- -0.078 -0.120 0.056 -0.160 ----- RESID 91 (E): 1.079 0.066 0.606 0.446 0.009 0.761 RESID 92 (V): -0.629 -0.172 -0.444 -0.123 -0.535 -0.637 RESID 93 (V): 0.229 -0.187 0.376 0.921 -0.121 0.367 RESID 94 (E): -0.364 -0.121 0.503 0.319 0.063 0.065 RESID 95 (R): -0.212 0.196 0.809 -0.946 0.064 -0.520 RESID 96 (L): 5.048 -0.418 -1.874 1.568 -1.903 0.868 RESID 97 (E): -1.635 -0.157 -1.463 0.807 -1.224 0.655 RESID 98 (Y): -0.878 -0.176 1.666 0.465 0.173 0.502 RESID 99 (T): -5.856 0.306 1.570 -1.733 0.658 0.266 RESID 100 (L): 8.806 -0.623 -0.341 0.594 0.993 0.054 RESID 101 (R): -1.179 -0.284 0.375 1.348 -0.496 0.365 RESID 102 (E): 1.243 -0.075 -0.291 0.705 1.177 0.159 RESID 103 (F): -1.968 -0.108 -1.684 -1.061 0.224 -0.288 RESID 104 (H): 1.312 -1.173 -1.768 0.842 1.960 0.965 RESID 105 (E): -1.299 -0.517 -0.718 -0.039 -0.306 0.245 RESID 106 (K): -1.213 -0.041 0.907 -0.150 0.584 -0.638 RESID 107 (L): 1.288 -0.446 -1.281 0.591 0.560 0.355 RESID 108 (R): 0.771 -0.263 0.224 -0.619 -0.228 1.047 RESID 109 (D): 0.903 -0.053 0.385 0.157 -0.434 0.224 RESID 110 (L): 1.905 0.155 1.173 -0.269 -0.684 0.377 RESID 111 (L): 3.042 -0.038 0.859 0.480 -2.103 0.226 RESID 112 (I): 4.765 0.249 3.353 -0.500 -0.255 0.707 RESID 113 (S): 4.508 0.110 -1.014 0.385 -0.829 0.001 RESID 114 (M): 5.707 -0.159 -1.731 -0.331 0.297 0.255 RESID 115 (E): -2.078 -0.065 -0.217 0.212 -0.957 0.208 RESID 116 (L): -1.451 0.085 -1.452 0.103 3.756 -0.044 RESID 117 (A): -4.274 0.150 -1.225 -1.463 0.766 -0.956 RESID 118 (L): -0.991 0.480 -0.465 -1.187 -0.304 -0.105 RESID 119 (E): 1.091 0.135 -2.377 -1.377 0.158 0.181 RESID 120 (P): ----- -0.162 -0.449 -0.636 -0.201 ----- RESID 121 (S): 1.831 -0.479 -0.336 0.827 -1.130 0.111 RESID 122 (D): -1.552 -0.196 0.019 0.695 -0.971 -0.183 RESID 123 (D): -1.649 -0.115 0.053 -0.744 -0.486 0.152 RESID 124 (F): 1.858 0.290 0.881 -1.856 0.234 0.360 RESID 125 (N): 5.410 -0.163 2.030 -0.172 -0.045 -0.015 RESID 126 (D): -3.203 -0.585 0.662 0.980 -4.061 -1.445 RESID 127 (E): 7.853 -0.267 ----- -0.286 ----- 0.093 RESID 128 (P): ----- 0.646 -0.441 1.067 -0.321 ----- RESID 129 (V): 3.559 0.099 -1.652 -1.565 -0.455 0.227 RESID 130 (K): -3.389 0.103 -0.673 -2.270 2.514 -0.102 RESID 131 (L): ----- -0.345 -0.005 -0.058 -1.194 ----- RESID 132 (S): 0.685 0.189 -0.794 0.994 1.438 0.881 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 106 Average Difference: -0.620 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 131 Average Difference: -0.091 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 111 Average Difference: 0.047 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 127 Average Difference: 0.002 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 111 Average Difference: 0.111 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 106 Average Difference: -0.213 +/- 0.621 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 112.252 6.028 RESID 2 (T): HA 4.550 4.550 4.789 -0.239 RESID 2 (T): C 174.150 174.150 174.061 0.089 RESID 2 (T): CA 61.600 61.600 60.758 0.842 RESID 2 (T): CB 69.970 69.970 72.115 -2.145 RESID 2 (T): H 8.470 8.470 7.617 0.853 RESID 3 (L): N 125.130 125.130 121.126 4.004 RESID 3 (L): HA 4.660 4.660 4.757 -0.097 RESID 3 (L): C 176.690 176.690 177.830 -1.140 RESID 3 (L): CA 53.540 53.540 53.018 0.522 RESID 3 (L): CB 40.050 40.050 41.172 -1.122 RESID 3 (L): H 8.580 8.580 8.263 0.317 RESID 4 (P): HA 4.360 4.360 4.346 0.014 RESID 4 (P): CA 65.470 65.470 64.731 0.739 RESID 4 (P): CB 31.890 31.890 31.867 0.023 RESID 5 (S): HA 4.580 4.580 4.420 0.160 RESID 5 (S): C 175.510 175.510 175.588 -0.078 RESID 5 (S): CA 59.410 59.410 58.251 1.159 RESID 5 (S): CB 63.110 63.110 63.174 -0.064 RESID 6 (G): N 112.010 112.010 108.924 3.086 RESID 6 (G): C 173.300 173.300 174.518 -1.218 RESID 6 (G): CA 44.530 44.530 45.012 -0.482 RESID 6 (G): H 8.620 8.620 7.672 0.948 RESID 7 (H): N 119.440 119.440 121.651 -2.211 RESID 7 (H): HA 4.680 4.680 4.912 -0.232 RESID 7 (H): CA 56.340 56.340 54.733 1.607 RESID 7 (H): CB 31.030 31.030 30.543 0.487 RESID 7 (H): H 7.170 7.170 7.964 -0.794 RESID 8 (P): HA 4.790 4.790 4.539 0.251 RESID 8 (P): C 178.140 178.140 176.619 1.521 RESID 8 (P): CA 62.850 62.850 63.380 -0.530 RESID 8 (P): CB 31.980 31.980 32.780 -0.800 RESID 9 (K): N 127.570 127.570 126.070 1.500 RESID 9 (K): HA 4.170 4.170 4.196 -0.026 RESID 9 (K): C 178.050 178.050 178.519 -0.469 RESID 9 (K): CA 60.830 60.830 60.200 0.630 RESID 9 (K): H 9.000 9.000 8.576 0.424 RESID 10 (S): N 113.610 113.610 114.202 -0.592 RESID 10 (S): HA 4.120 4.120 4.170 -0.050 RESID 10 (S): C 176.750 176.750 176.555 0.195 RESID 10 (S): CA 61.050 61.050 62.956 -1.906 RESID 10 (S): H 9.170 9.170 8.247 0.923 RESID 11 (R): N 122.220 122.220 122.206 0.014 RESID 11 (R): HA 4.150 4.150 4.144 0.007 RESID 11 (R): C 177.890 177.890 178.452 -0.562 RESID 11 (R): CA 58.280 58.280 58.882 -0.602 RESID 11 (R): CB 30.010 30.010 29.661 0.349 RESID 11 (R): H 7.100 7.100 8.090 -0.990 RESID 12 (L): N 121.360 121.360 120.906 0.454 RESID 12 (L): HA 3.570 3.570 3.768 -0.198 RESID 12 (L): C 177.890 177.890 178.687 -0.797 RESID 12 (L): CA 56.000 56.000 58.115 -2.115 RESID 12 (L): CB 39.440 39.440 41.261 -1.821 RESID 12 (L): H 7.220 7.220 7.750 -0.530 RESID 13 (I): N 118.920 118.920 119.155 -0.235 RESID 13 (I): HA 3.770 3.770 3.926 -0.156 RESID 13 (I): C 179.060 179.060 178.568 0.492 RESID 13 (I): CA 65.130 65.130 64.494 0.636 RESID 13 (I): CB 36.430 36.430 36.723 -0.293 RESID 13 (I): H 8.590 8.590 8.601 -0.011 RESID 14 (K): N 121.950 121.950 119.420 2.530 RESID 14 (K): HA 4.130 4.130 4.134 -0.004 RESID 14 (K): C 179.810 179.810 179.248 0.562 RESID 14 (K): CA 60.060 60.060 58.994 1.066 RESID 14 (K): CB 32.080 32.080 32.064 0.016 RESID 14 (K): H 7.730 7.730 8.191 -0.461 RESID 15 (K): N 119.750 119.750 118.897 0.853 RESID 15 (K): HA 4.120 4.120 4.040 0.080 RESID 15 (K): C 179.700 179.700 179.507 0.193 RESID 15 (K): CA 58.730 58.730 59.119 -0.389 RESID 15 (K): CB 31.950 31.950 32.434 -0.485 RESID 15 (K): H 7.800 7.800 8.006 -0.206 RESID 16 (F): N 117.660 117.660 118.870 -1.210 RESID 16 (F): HA 4.760 4.760 4.372 0.388 RESID 16 (F): C 180.960 180.960 178.396 2.564 RESID 16 (F): CA 56.640 56.640 60.060 -3.420 RESID 16 (F): CB 38.800 38.800 38.352 0.448 RESID 16 (F): H 9.130 9.130 8.592 0.538 RESID 17 (T): N 120.130 120.130 116.014 4.116 RESID 17 (T): HA 4.370 4.370 4.182 0.188 RESID 17 (T): C 175.550 175.550 176.055 -0.505 RESID 17 (T): CA 66.840 66.840 65.738 1.102 RESID 17 (T): CB 68.920 68.920 68.704 0.216 RESID 17 (T): H 8.940 8.940 7.904 1.036 RESID 18 (A): N 122.170 122.170 123.044 -0.874 RESID 18 (A): HA 4.380 4.380 4.299 0.081 RESID 18 (A): C 178.110 178.110 177.747 0.363 RESID 18 (A): CA 53.390 53.390 53.820 -0.430 RESID 18 (A): CB 18.300 18.300 18.511 -0.211 RESID 18 (A): H 7.310 7.310 8.081 -0.771 RESID 19 (L): N 116.080 116.080 116.967 -0.887 RESID 19 (L): HA 4.370 4.370 4.554 -0.184 RESID 19 (L): C 176.620 176.620 176.524 0.096 RESID 19 (L): CA 56.630 56.630 54.260 2.370 RESID 19 (L): CB 42.420 42.420 42.210 0.210 RESID 19 (L): H 7.580 7.580 7.521 0.059 RESID 20 (G): N 103.280 103.280 106.618 -3.338 RESID 20 (G): CA 44.060 44.060 44.718 -0.657 RESID 20 (G): H 7.650 7.650 7.342 0.308 RESID 21 (P): HA 4.870 4.870 4.320 0.550 RESID 21 (P): C 174.850 174.850 176.281 -1.431 RESID 21 (P): CA 63.140 63.140 62.343 0.797 RESID 21 (P): CB 28.900 28.900 32.290 -3.390 RESID 22 (Y): N 120.690 120.690 117.065 3.625 RESID 22 (Y): HA 5.180 5.180 4.357 0.823 RESID 22 (Y): C 176.340 176.340 176.975 -0.635 RESID 22 (Y): CA 57.780 57.780 59.310 -1.530 RESID 22 (Y): CB 41.500 41.500 38.151 3.349 RESID 22 (Y): H 7.680 7.680 8.227 -0.547 RESID 23 (I): N 119.130 119.130 122.438 -3.308 RESID 23 (I): HA 4.120 4.120 4.105 0.015 RESID 23 (I): C 174.210 174.210 176.590 -2.380 RESID 23 (I): CA 61.830 61.830 61.434 0.396 RESID 23 (I): CB 38.500 38.500 38.309 0.191 RESID 23 (I): H 8.860 8.860 8.719 0.141 RESID 24 (R): N 126.540 126.540 127.773 -1.233 RESID 24 (R): C 177.290 177.290 176.163 1.127 RESID 24 (R): CA 52.090 52.090 55.169 -3.079 RESID 24 (R): H 8.100 8.100 8.855 -0.755 RESID 25 (E): N 126.990 126.990 123.996 2.994 RESID 25 (E): HA 4.100 4.100 4.150 -0.050 RESID 25 (E): C 176.780 176.780 176.850 -0.070 RESID 25 (E): CA 60.860 60.860 57.282 3.578 RESID 25 (E): CB 29.650 29.650 30.160 -0.510 RESID 25 (E): H 9.400 9.400 8.028 1.372 RESID 26 (G): N 109.830 109.830 109.333 0.497 RESID 26 (G): C 174.380 174.380 174.502 -0.122 RESID 26 (G): CA 45.520 45.520 44.333 1.187 RESID 26 (G): H 8.070 8.070 8.452 -0.382 RESID 27 (Q): N 117.670 117.670 119.338 -1.668 RESID 27 (Q): HA 4.310 4.310 4.441 -0.131 RESID 27 (Q): C 175.350 175.350 175.457 -0.107 RESID 27 (Q): CA 55.320 55.320 56.755 -1.435 RESID 27 (Q): CB 29.340 29.340 29.698 -0.358 RESID 27 (Q): H 7.690 7.690 8.512 -0.822 RESID 28 (C): N 119.770 119.770 115.991 3.779 RESID 28 (C): HA 4.540 4.540 4.679 -0.139 RESID 28 (C): C 173.480 173.480 173.808 -0.328 RESID 28 (C): CA 58.810 58.810 57.501 1.309 RESID 28 (C): CB 27.070 27.070 29.854 -2.784 RESID 28 (C): H 7.510 7.510 7.630 -0.120 RESID 29 (E): N 124.370 124.370 117.478 6.892 RESID 29 (E): HA 4.540 4.540 3.914 0.626 RESID 29 (E): C 174.810 174.810 174.796 0.014 RESID 29 (E): CA 55.560 55.560 57.386 -1.826 RESID 29 (E): CB 30.030 30.030 28.705 1.325 RESID 29 (E): H 7.840 7.840 8.505 -0.665 RESID 31 (N): HA 4.580 4.580 4.773 -0.193 RESID 31 (N): CA 53.450 53.450 52.831 0.619 RESID 31 (N): CB 39.200 39.200 38.529 0.671 RESID 32 (R): HA 5.510 5.510 4.774 0.736 RESID 32 (R): CA 55.050 55.050 54.593 0.457 RESID 32 (R): CB 33.480 33.480 33.510 -0.030 RESID 34 (F): HA 5.240 5.240 4.661 0.579 RESID 34 (F): C 172.210 172.210 173.949 -1.739 RESID 34 (F): CA 57.690 57.690 57.367 0.322 RESID 34 (F): CB 44.100 44.100 41.510 2.590 RESID 35 (F): N 125.800 125.800 122.378 3.422 RESID 35 (F): HA 5.170 5.170 4.497 0.673 RESID 35 (F): C 173.110 173.110 173.314 -0.204 RESID 35 (F): CA 54.860 54.860 56.658 -1.798 RESID 35 (F): CB 43.250 43.250 42.589 0.661 RESID 35 (F): H 8.660 8.660 7.586 1.074 RESID 36 (D): N 120.960 120.960 122.422 -1.462 RESID 36 (D): HA 4.580 4.580 4.248 0.332 RESID 36 (D): CA 54.160 54.160 52.712 1.448 RESID 36 (D): CB 41.030 41.030 41.286 -0.256 RESID 36 (D): H 9.370 9.370 8.242 1.128 RESID 37 (C): HA 3.990 3.990 4.357 -0.367 RESID 37 (C): C 173.460 173.460 173.742 -0.282 RESID 37 (C): CA 57.610 57.610 57.955 -0.345 RESID 37 (C): CB 27.170 27.170 26.789 0.381 RESID 38 (L): N 131.890 131.890 126.099 5.791 RESID 38 (L): HA 4.210 4.210 4.489 -0.279 RESID 38 (L): C 175.570 175.570 177.038 -1.468 RESID 38 (L): CA 53.530 53.530 55.165 -1.635 RESID 38 (L): CB 37.270 37.270 40.076 -2.806 RESID 38 (L): H 8.430 8.430 8.485 -0.055 RESID 39 (A): N 127.100 127.100 130.654 -3.554 RESID 39 (A): HA 4.340 4.340 4.285 0.055 RESID 39 (A): C 178.500 178.500 177.090 1.410 RESID 39 (A): CA 55.380 55.380 53.629 1.751 RESID 39 (A): CB 21.110 21.110 19.910 1.200 RESID 39 (A): H 7.960 7.960 8.439 -0.479 RESID 40 (V): N 116.260 116.260 110.173 6.087 RESID 40 (V): HA 4.620 4.620 4.492 0.128 RESID 40 (V): C 173.990 173.990 174.191 -0.201 RESID 40 (V): CA 60.940 60.940 59.878 1.062 RESID 40 (V): CB 36.480 36.480 35.491 0.989 RESID 40 (V): H 8.590 8.590 7.414 1.176 RESID 41 (C): HA 3.880 3.880 4.782 -0.902 RESID 41 (C): C 174.640 174.640 175.821 -1.181 RESID 41 (C): CA 59.280 59.280 57.992 1.288 RESID 41 (C): CB 26.700 26.700 27.633 -0.933 RESID 42 (V): N 131.320 131.320 124.318 7.002 RESID 42 (V): HA 3.480 3.480 3.929 -0.449 RESID 42 (V): C 176.270 176.270 175.533 0.737 RESID 42 (V): CA 65.390 65.390 63.737 1.653 RESID 42 (V): CB 31.840 31.840 31.454 0.386 RESID 42 (V): H 8.610 8.610 8.088 0.522 RESID 43 (N): N 116.070 116.070 116.078 -0.008 RESID 43 (N): HA 4.790 4.790 4.778 0.012 RESID 43 (N): C 175.160 175.160 173.775 1.385 RESID 43 (N): CA 52.690 52.690 53.171 -0.481 RESID 43 (N): CB 39.940 39.940 40.214 -0.274 RESID 43 (N): H 7.280 7.280 7.833 -0.553 RESID 44 (V): N 121.350 121.350 118.932 2.418 RESID 44 (V): HA 4.120 4.120 4.336 -0.216 RESID 44 (V): C 175.460 175.460 175.292 0.168 RESID 44 (V): CA 61.930 61.930 61.209 0.721 RESID 44 (V): CB 31.630 31.630 32.099 -0.469 RESID 44 (V): H 8.520 8.520 8.237 0.283 RESID 45 (K): N 123.190 123.190 120.240 2.950 RESID 45 (K): HA 4.210 4.210 4.304 -0.094 RESID 45 (K): CA 59.080 59.080 57.596 1.484 RESID 45 (K): CB 30.500 30.500 30.867 -0.367 RESID 45 (K): H 8.100 8.100 8.062 0.038 RESID 46 (P): HA 4.370 4.370 4.424 -0.054 RESID 46 (P): C 174.380 174.380 175.764 -1.384 RESID 46 (P): CA 63.060 63.060 62.310 0.750 RESID 46 (P): CB 31.660 31.660 31.996 -0.336 RESID 47 (A): N 124.500 124.500 121.257 3.243 RESID 47 (A): HA 4.470 4.470 4.288 0.182 RESID 47 (A): C 176.130 176.130 177.971 -1.841 RESID 47 (A): CA 50.740 50.740 51.403 -0.663 RESID 47 (A): CB 17.300 17.300 18.246 -0.946 RESID 47 (A): H 8.300 8.300 8.303 -0.003 RESID 48 (P): HA 3.810 3.810 4.223 -0.413 RESID 48 (P): C 178.270 178.270 177.941 0.329 RESID 48 (P): CA 66.150 66.150 64.817 1.333 RESID 48 (P): CB 31.990 31.990 31.890 0.100 RESID 49 (E): N 116.300 116.300 118.107 -1.807 RESID 49 (E): HA 4.290 4.290 4.082 0.208 RESID 49 (E): C 176.550 176.550 177.128 -0.578 RESID 49 (E): CA 58.120 58.120 59.078 -0.958 RESID 49 (E): CB 28.290 28.290 28.499 -0.209 RESID 49 (E): H 9.390 9.390 9.119 0.271 RESID 50 (K): N 120.030 120.030 114.553 5.477 RESID 50 (K): HA 4.460 4.460 4.494 -0.034 RESID 50 (K): C 175.070 175.070 176.349 -1.279 RESID 50 (K): CA 54.670 54.670 54.882 -0.212 RESID 50 (K): CB 33.170 33.170 32.945 0.225 RESID 50 (K): H 8.350 8.350 7.259 1.091 RESID 51 (R): N 119.720 119.720 121.418 -1.698 RESID 51 (R): HA 4.300 4.300 4.002 0.298 RESID 51 (R): C 174.530 174.530 174.891 -0.361 RESID 51 (R): CA 56.690 56.690 56.502 0.188 RESID 51 (R): CB 32.000 32.000 30.884 1.117 RESID 51 (R): H 7.220 7.220 7.450 -0.230 RESID 52 (E): N 119.700 119.700 120.614 -0.914 RESID 52 (E): HA 4.690 4.690 4.237 0.453 RESID 52 (E): C 175.260 175.260 174.435 0.825 RESID 52 (E): CA 54.730 54.730 54.406 0.324 RESID 52 (E): H 8.690 8.690 7.978 0.712 RESID 53 (F): N 116.950 116.950 117.247 -0.297 RESID 53 (F): HA 5.160 5.160 4.642 0.518 RESID 53 (F): C 174.970 174.970 174.188 0.782 RESID 53 (F): CA 56.960 56.960 56.933 0.027 RESID 53 (F): CB 44.210 44.210 42.666 1.544 RESID 53 (F): H 8.590 8.590 7.700 0.890 RESID 54 (W): N 123.100 123.100 120.027 3.073 RESID 54 (W): HA 5.900 5.900 4.691 1.209 RESID 54 (W): C 177.820 177.820 176.441 1.379 RESID 54 (W): CA 56.240 56.240 57.655 -1.415 RESID 54 (W): CB 31.870 31.870 31.223 0.647 RESID 54 (W): H 9.520 9.520 8.775 0.745 RESID 55 (G): N 110.840 110.840 106.801 4.039 RESID 55 (G): CA 47.240 47.240 44.708 2.532 RESID 55 (G): H 9.550 9.550 8.257 1.293 RESID 57 (W): HA 5.210 5.210 4.867 0.343 RESID 57 (W): CA 57.700 57.700 55.404 2.296 RESID 58 (M): N 122.630 122.630 124.038 -1.408 RESID 58 (M): HA 4.370 4.370 4.991 -0.621 RESID 58 (M): CA 55.230 55.230 54.662 0.568 RESID 58 (M): CB 35.910 35.910 34.773 1.137 RESID 58 (M): H 9.680 9.680 8.759 0.921 RESID 59 (E): HA 5.430 5.430 4.910 0.520 RESID 59 (E): C 175.570 175.570 174.753 0.817 RESID 59 (E): CA 54.260 54.260 54.714 -0.454 RESID 60 (L): N 126.920 126.920 120.417 6.503 RESID 60 (L): HA 6.060 6.060 5.350 0.710 RESID 60 (L): C 176.470 176.470 175.430 1.040 RESID 60 (L): CA 52.610 52.610 53.767 -1.157 RESID 60 (L): CB 47.480 47.480 45.882 1.598 RESID 60 (L): H 9.610 9.610 8.717 0.893 RESID 61 (E): N 123.560 123.560 120.684 2.876 RESID 61 (E): HA 5.180 5.180 4.738 0.442 RESID 61 (E): C 174.930 174.930 175.279 -0.349 RESID 61 (E): CA 55.050 55.050 55.194 -0.144 RESID 61 (E): CB 32.200 32.200 33.129 -0.929 RESID 61 (E): H 9.070 9.070 8.055 1.015 RESID 62 (A): N 129.830 129.830 129.580 0.250 RESID 62 (A): HA 3.120 3.120 3.127 -0.007 RESID 62 (A): C 175.760 175.760 177.125 -1.365 RESID 62 (A): CA 52.680 52.680 52.440 0.240 RESID 62 (A): CB 21.330 21.330 18.709 2.621 RESID 62 (A): H 9.030 9.030 8.512 0.518 RESID 63 (Q): N 122.550 122.550 123.195 -0.645 RESID 63 (Q): HA 4.750 4.750 4.253 0.497 RESID 63 (Q): C 175.470 175.470 177.392 -1.922 RESID 63 (Q): CA 53.940 53.940 54.651 -0.711 RESID 63 (Q): CB 29.650 29.650 29.863 -0.213 RESID 63 (Q): H 8.170 8.170 7.761 0.409 RESID 64 (E): N 120.760 120.760 119.834 0.926 RESID 64 (E): HA 3.550 3.550 4.006 -0.456 RESID 64 (E): C 176.740 176.740 177.015 -0.275 RESID 64 (E): CA 61.340 61.340 59.419 1.921 RESID 64 (E): CB 29.620 29.620 29.911 -0.291 RESID 64 (E): H 8.730 8.730 8.490 0.240 RESID 65 (K): N 112.820 112.820 116.854 -4.034 RESID 65 (K): HA 4.630 4.630 4.448 0.182 RESID 65 (K): C 175.960 175.960 174.971 0.989 RESID 65 (K): CA 54.790 54.790 55.365 -0.575 RESID 65 (K): CB 33.300 33.300 32.299 1.001 RESID 65 (K): H 8.750 8.750 8.043 0.707 RESID 66 (R): N 115.100 115.100 117.976 -2.876 RESID 66 (R): HA 5.300 5.300 4.586 0.714 RESID 66 (R): C 172.980 172.980 173.601 -0.621 RESID 66 (R): CA 53.530 53.530 55.790 -2.260 RESID 66 (R): CB 33.000 33.000 34.233 -1.233 RESID 66 (R): H 7.520 7.520 7.436 0.084 RESID 67 (F): N 119.960 119.960 116.713 3.247 RESID 67 (F): HA 5.740 5.740 4.930 0.810 RESID 67 (F): C 176.040 176.040 174.569 1.471 RESID 67 (F): CA 56.120 56.120 57.957 -1.837 RESID 67 (F): CB 41.950 41.950 44.270 -2.320 RESID 67 (F): H 9.220 9.220 8.350 0.870 RESID 68 (T): N 111.030 111.030 118.268 -7.238 RESID 68 (T): HA 6.310 6.310 4.996 1.314 RESID 68 (T): C 175.340 175.340 172.504 2.836 RESID 68 (T): CA 57.990 57.990 60.084 -2.094 RESID 68 (T): CB 70.260 70.260 70.854 -0.594 RESID 68 (T): H 9.200 9.200 8.381 0.819 RESID 69 (Y): N 115.700 115.700 125.169 -9.469 RESID 69 (Y): HA 6.090 6.090 5.403 0.687 RESID 69 (Y): C 173.310 173.310 173.049 0.261 RESID 69 (Y): CA 55.500 55.500 55.609 -0.109 RESID 69 (Y): CB 44.600 44.600 40.447 4.153 RESID 69 (Y): H 8.190 8.190 8.591 -0.401 RESID 70 (R): N 115.070 115.070 116.877 -1.807 RESID 70 (R): HA 5.510 5.510 3.916 1.594 RESID 70 (R): C 175.220 175.220 173.882 1.338 RESID 70 (R): CA 55.150 55.150 54.651 0.499 RESID 70 (R): CB 32.780 32.780 34.037 -1.257 RESID 70 (R): H 8.160 8.160 8.475 -0.315 RESID 71 (Y): N 118.750 118.750 117.908 0.842 RESID 71 (Y): CA 56.120 56.120 56.419 -0.299 RESID 71 (Y): H 9.220 9.220 7.437 1.783 RESID 72 (Q): HA 4.420 4.420 4.838 -0.418 RESID 72 (Q): CA 54.850 54.850 54.726 0.124 RESID 72 (Q): CB 30.990 30.990 33.503 -2.513 RESID 73 (F): HA 5.830 5.830 4.542 1.288 RESID 73 (F): C 177.280 177.280 176.048 1.232 RESID 73 (F): CA 53.680 53.680 57.544 -3.864 RESID 73 (F): CB 39.800 39.800 41.026 -1.226 RESID 74 (G): N 108.520 108.520 108.752 -0.232 RESID 74 (G): CA 47.480 47.480 44.933 2.547 RESID 74 (G): H 9.350 9.350 7.831 1.519 RESID 75 (L): HA 5.370 5.370 5.094 0.276 RESID 75 (L): C 174.270 174.270 174.527 -0.257 RESID 75 (L): CA 53.790 53.790 53.970 -0.180 RESID 75 (L): CB 46.860 46.860 45.716 1.144 RESID 76 (F): N 135.230 135.230 126.870 8.360 RESID 76 (F): HA 4.340 4.340 5.099 -0.759 RESID 76 (F): C 174.690 174.690 173.909 0.781 RESID 76 (F): CA 56.900 56.900 55.808 1.092 RESID 76 (F): H 9.840 9.840 8.321 1.519 RESID 77 (D): N 125.580 125.580 127.530 -1.950 RESID 77 (D): HA 4.330 4.330 4.546 -0.216 RESID 77 (D): C 178.310 178.310 176.988 1.322 RESID 77 (D): CA 52.750 52.750 52.803 -0.053 RESID 77 (D): CB 42.460 42.460 43.479 -1.019 RESID 77 (D): H 7.940 7.940 8.385 -0.445 RESID 78 (K): N 116.610 116.610 120.992 -4.382 RESID 78 (K): HA 4.090 4.090 3.865 0.225 RESID 78 (K): C 176.910 176.910 177.054 -0.144 RESID 78 (K): CA 57.580 57.580 58.444 -0.864 RESID 78 (K): CB 31.030 31.030 32.089 -1.059 RESID 78 (K): H 9.030 9.030 8.541 0.489 RESID 79 (E): N 120.510 120.510 117.294 3.216 RESID 79 (E): HA 4.260 4.260 4.154 0.106 RESID 79 (E): C 176.160 176.160 176.995 -0.835 RESID 79 (E): CA 55.330 55.330 55.677 -0.347 RESID 79 (E): CB 29.420 29.420 28.723 0.697 RESID 79 (E): H 7.850 7.850 8.036 -0.186 RESID 80 (G): N 109.610 109.610 108.902 0.708 RESID 80 (G): C 172.820 172.820 173.584 -0.764 RESID 80 (G): CA 45.380 45.380 45.448 -0.068 RESID 80 (G): H 7.800 7.800 7.301 0.499 RESID 81 (N): N 117.680 117.680 118.600 -0.920 RESID 81 (N): HA 4.710 4.710 4.509 0.201 RESID 81 (N): C 174.110 174.110 175.036 -0.926 RESID 81 (N): CA 51.160 51.160 52.050 -0.890 RESID 81 (N): CB 40.160 40.160 38.678 1.482 RESID 81 (N): H 7.560 7.560 7.835 -0.275 RESID 82 (W): N 122.870 122.870 123.950 -1.080 RESID 82 (W): HA 5.150 5.150 4.306 0.844 RESID 82 (W): C 177.480 177.480 176.769 0.711 RESID 82 (W): CA 57.260 57.260 57.643 -0.383 RESID 82 (W): H 8.480 8.480 8.253 0.227 RESID 83 (T): N 118.050 118.050 121.399 -3.349 RESID 83 (T): HA 4.820 4.820 4.793 0.027 RESID 83 (T): C 173.630 173.630 173.356 0.274 RESID 83 (T): CA 60.470 60.470 62.263 -1.793 RESID 83 (T): CB 72.050 72.050 70.759 1.291 RESID 83 (T): H 9.280 9.280 8.958 0.322 RESID 84 (V): N 125.990 125.990 124.155 1.835 RESID 84 (V): HA 4.530 4.530 4.487 0.043 RESID 84 (V): C 175.440 175.440 175.194 0.246 RESID 84 (V): CA 64.280 64.280 62.160 2.120 RESID 84 (V): CB 31.630 31.630 32.010 -0.380 RESID 84 (V): H 9.100 9.100 8.578 0.522 RESID 85 (V): N 124.640 124.640 124.994 -0.354 RESID 85 (V): HA 4.970 4.970 4.821 0.149 RESID 85 (V): CA 58.050 58.050 58.683 -0.633 RESID 85 (V): CB 35.190 35.190 33.404 1.786 RESID 85 (V): H 7.430 7.430 8.278 -0.848 RESID 86 (P): HA 4.480 4.480 4.557 -0.077 RESID 86 (P): C 175.970 175.970 176.222 -0.252 RESID 86 (P): CA 62.920 62.920 62.826 0.094 RESID 86 (P): CB 31.930 31.930 32.325 -0.395 RESID 87 (I): N 123.980 123.980 122.617 1.363 RESID 87 (I): HA 3.920 3.920 3.918 0.002 RESID 87 (I): C 175.510 175.510 175.606 -0.096 RESID 87 (I): CA 60.120 60.120 60.127 -0.007 RESID 87 (I): CB 37.550 37.550 37.371 0.179 RESID 87 (I): H 8.500 8.500 8.215 0.285 RESID 88 (N): N 119.050 119.050 125.615 -6.565 RESID 88 (N): HA 4.360 4.360 4.789 -0.429 RESID 88 (N): CA 52.210 52.210 52.375 -0.165 RESID 88 (N): CB 37.740 37.740 40.409 -2.669 RESID 88 (N): H 8.390 8.390 8.492 -0.102 RESID 90 (T): HA 3.800 3.800 3.933 -0.133 RESID 90 (T): C 175.860 175.860 175.773 0.087 RESID 90 (T): CA 66.300 66.300 65.860 0.440 RESID 90 (T): CB 68.380 68.380 68.809 -0.429 RESID 91 (E): N 120.430 120.430 119.745 0.685 RESID 91 (E): HA 4.110 4.110 4.086 0.024 RESID 91 (E): C 179.320 179.320 178.821 0.499 RESID 91 (E): CA 59.460 59.460 58.987 0.473 RESID 91 (E): CB 29.040 29.040 28.872 0.168 RESID 91 (E): H 9.440 9.440 8.740 0.700 RESID 92 (V): N 119.810 119.810 119.864 -0.054 RESID 92 (V): HA 3.620 3.620 3.859 -0.239 RESID 92 (V): C 177.270 177.270 177.861 -0.591 RESID 92 (V): CA 65.950 65.950 65.776 0.174 RESID 92 (V): CB 31.480 31.480 31.531 -0.051 RESID 92 (V): H 7.010 7.010 7.851 -0.841 RESID 93 (V): N 120.570 120.570 120.912 -0.342 RESID 93 (V): HA 3.290 3.290 3.610 -0.320 RESID 93 (V): C 177.970 177.970 178.179 -0.209 RESID 93 (V): CA 67.350 67.350 66.222 1.128 RESID 93 (V): CB 31.460 31.460 31.240 0.220 RESID 93 (V): H 7.720 7.720 7.386 0.334 RESID 94 (E): N 118.100 118.100 118.290 -0.190 RESID 94 (E): HA 4.110 4.110 4.127 -0.017 RESID 94 (E): C 179.420 179.420 179.233 0.187 RESID 94 (E): CA 59.650 59.650 59.365 0.285 RESID 94 (E): CB 29.390 29.390 29.159 0.231 RESID 94 (E): H 8.320 8.320 8.032 0.288 RESID 95 (R): N 120.330 120.330 120.505 -0.175 RESID 95 (R): HA 4.370 4.370 4.247 0.123 RESID 95 (R): C 179.510 179.510 178.840 0.670 RESID 95 (R): CA 57.540 57.540 58.268 -0.728 RESID 95 (R): CB 29.620 29.620 29.586 0.034 RESID 95 (R): H 7.350 7.350 7.769 -0.419 RESID 96 (L): N 124.600 124.600 120.298 4.302 RESID 96 (L): HA 3.830 3.830 4.462 -0.632 RESID 96 (L): C 177.600 177.600 179.578 -1.978 RESID 96 (L): CA 59.290 59.290 57.697 1.593 RESID 96 (L): CB 39.600 39.600 41.161 -1.561 RESID 96 (L): H 8.600 8.600 7.830 0.770 RESID 97 (E): N 118.190 118.190 120.269 -2.079 RESID 97 (E): HA 3.740 3.740 4.138 -0.398 RESID 97 (E): C 177.630 177.630 179.067 -1.437 RESID 97 (E): CA 60.440 60.440 59.739 0.701 RESID 97 (E): CB 28.220 28.220 29.682 -1.462 RESID 97 (E): H 8.540 8.540 7.971 0.569 RESID 98 (Y): N 119.160 119.160 120.060 -0.900 RESID 98 (Y): HA 4.070 4.070 4.290 -0.220 RESID 98 (Y): C 179.010 179.010 177.395 1.615 RESID 98 (Y): CA 62.120 62.120 61.762 0.358 RESID 98 (Y): CB 38.790 38.790 38.828 -0.038 RESID 98 (Y): H 8.380 8.380 7.906 0.474 RESID 99 (T): N 109.220 109.220 115.670 -6.450 RESID 99 (T): HA 4.310 4.310 4.058 0.252 RESID 99 (T): C 178.320 178.320 176.723 1.597 RESID 99 (T): CA 64.890 64.890 66.861 -1.971 RESID 99 (T): CB 69.810 69.810 69.035 0.775 RESID 99 (T): H 8.480 8.480 8.087 0.393 RESID 100 (L): N 128.250 128.250 119.855 8.395 RESID 100 (L): HA 3.540 3.540 3.799 -0.259 RESID 100 (L): C 177.870 177.870 178.330 -0.460 RESID 100 (L): CA 58.200 58.200 57.836 0.364 RESID 100 (L): CB 41.460 41.460 40.910 0.550 RESID 100 (L): H 8.200 8.200 7.795 0.405 RESID 101 (R): N 118.550 118.550 119.082 -0.532 RESID 101 (R): HA 3.610 3.610 3.991 -0.381 RESID 101 (R): C 178.930 178.930 179.012 -0.082 RESID 101 (R): CA 60.460 60.460 58.800 1.660 RESID 101 (R): CB 29.290 29.290 29.578 -0.288 RESID 101 (R): H 8.440 8.440 7.983 0.457 RESID 102 (E): N 119.760 119.760 118.688 1.072 RESID 102 (E): HA 3.920 3.920 4.040 -0.120 RESID 102 (E): C 178.360 178.360 178.674 -0.314 RESID 102 (E): CA 58.950 58.950 58.111 0.839 RESID 102 (E): CB 30.020 30.020 29.119 0.901 RESID 102 (E): H 7.970 7.970 7.912 0.058 RESID 103 (F): N 119.570 119.570 121.704 -2.134 RESID 103 (F): HA 3.920 3.920 4.019 -0.099 RESID 103 (F): C 175.350 175.350 176.606 -1.256 RESID 103 (F): CA 60.800 60.800 61.443 -0.643 RESID 103 (F): CB 39.540 39.540 38.887 0.653 RESID 103 (F): H 7.630 7.630 8.214 -0.584 RESID 104 (H): N 119.160 119.160 118.330 0.830 RESID 104 (H): HA 3.030 3.030 3.624 -0.594 RESID 104 (H): C 175.460 175.460 177.166 -1.706 RESID 104 (H): CA 60.710 60.710 59.725 0.985 RESID 104 (H): CB 31.730 31.730 29.738 1.992 RESID 104 (H): H 8.800 8.800 7.760 1.040 RESID 105 (E): N 117.900 117.900 119.038 -1.138 RESID 105 (E): HA 3.440 3.440 3.828 -0.388 RESID 105 (E): C 177.990 177.990 178.574 -0.584 RESID 105 (E): CA 59.610 59.610 59.456 0.154 RESID 105 (E): CB 29.300 29.300 29.703 -0.403 RESID 105 (E): H 7.890 7.890 7.577 0.313 RESID 106 (K): N 117.260 117.260 118.646 -1.386 RESID 106 (K): HA 3.970 3.970 3.971 -0.001 RESID 106 (K): C 179.570 179.570 178.799 0.771 RESID 106 (K): CA 58.710 58.710 58.877 -0.167 RESID 106 (K): CB 32.780 32.780 31.989 0.791 RESID 106 (K): H 6.870 6.870 7.643 -0.773 RESID 107 (L): N 123.180 123.180 121.298 1.882 RESID 107 (L): HA 3.450 3.450 3.808 -0.358 RESID 107 (L): C 177.170 177.170 178.449 -1.279 RESID 107 (L): CA 57.340 57.340 57.026 0.313 RESID 107 (L): CB 41.240 41.240 40.388 0.852 RESID 107 (L): H 8.020 8.020 7.541 0.479 RESID 108 (R): N 120.070 120.070 118.992 1.078 RESID 108 (R): HA 3.410 3.410 3.697 -0.287 RESID 108 (R): C 178.460 178.460 178.449 0.011 RESID 108 (R): CA 59.640 59.640 59.504 0.136 RESID 108 (R): CB 29.210 29.210 29.380 -0.170 RESID 108 (R): H 8.680 8.680 7.445 1.235 RESID 109 (D): N 119.480 119.480 119.279 0.201 RESID 109 (D): HA 4.310 4.310 4.339 -0.029 RESID 109 (D): C 178.900 178.900 178.467 0.433 RESID 109 (D): CA 57.140 57.140 56.884 0.256 RESID 109 (D): CB 39.870 39.870 40.596 -0.726 RESID 109 (D): H 7.890 7.890 7.393 0.497 RESID 110 (L): N 122.740 122.740 121.216 1.524 RESID 110 (L): HA 4.100 4.100 3.904 0.196 RESID 110 (L): C 179.830 179.830 178.405 1.425 RESID 110 (L): CA 57.680 57.680 57.971 -0.291 RESID 110 (L): CB 41.290 41.290 41.941 -0.651 RESID 110 (L): H 7.650 7.650 7.356 0.294 RESID 111 (L): N 122.170 122.170 118.025 4.145 RESID 111 (L): HA 3.830 3.830 3.665 0.165 RESID 111 (L): C 179.990 179.990 178.980 1.010 RESID 111 (L): CA 58.610 58.610 57.669 0.941 RESID 111 (L): CB 39.380 39.380 41.392 -2.012 RESID 111 (L): H 8.320 8.320 7.901 0.419 RESID 112 (I): N 122.490 122.490 118.705 3.785 RESID 112 (I): HA 3.970 3.970 3.657 0.313 RESID 112 (I): C 180.930 180.930 178.006 2.924 RESID 112 (I): CA 64.660 64.660 64.868 -0.208 RESID 112 (I): CB 37.320 37.320 37.740 -0.420 RESID 112 (I): H 8.790 8.790 7.712 1.078 RESID 113 (S): N 119.860 119.860 114.634 5.226 RESID 113 (S): HA 4.400 4.400 4.195 0.205 RESID 113 (S): C 174.520 174.520 175.850 -1.330 RESID 113 (S): CA 61.390 61.390 60.808 0.582 RESID 113 (S): CB 62.630 62.630 63.244 -0.614 RESID 113 (S): H 7.720 7.720 7.675 0.045 RESID 114 (M): N 121.890 121.890 114.938 6.952 RESID 114 (M): HA 4.530 4.530 4.604 -0.074 RESID 114 (M): C 173.850 173.850 175.153 -1.303 RESID 114 (M): CA 55.330 55.330 55.291 0.039 RESID 114 (M): CB 34.040 34.040 33.391 0.650 RESID 114 (M): H 7.480 7.480 7.187 0.293 RESID 115 (E): N 114.160 114.160 115.997 -1.837 RESID 115 (E): HA 3.900 3.900 3.941 -0.041 RESID 115 (E): C 174.880 174.880 175.146 -0.266 RESID 115 (E): CA 57.270 57.270 56.949 0.321 RESID 115 (E): CB 26.510 26.510 27.395 -0.885 RESID 115 (E): H 8.110 8.110 7.468 0.642 RESID 116 (L): N 119.870 119.870 120.704 -0.834 RESID 116 (L): HA 4.660 4.660 4.477 0.183 RESID 116 (L): C 174.910 174.910 176.109 -1.199 RESID 116 (L): CA 53.100 53.100 53.268 -0.168 RESID 116 (L): CB 45.570 45.570 42.290 3.280 RESID 116 (L): H 7.970 7.970 8.086 -0.116 RESID 117 (A): N 123.730 123.730 127.872 -4.142 RESID 117 (A): HA 4.450 4.450 4.343 0.107 RESID 117 (A): C 174.870 174.870 175.634 -0.764 RESID 117 (A): CA 50.870 50.870 51.750 -0.880 RESID 117 (A): CB 20.700 20.700 20.171 0.529 RESID 117 (A): H 7.530 7.530 8.639 -1.109 RESID 118 (L): N 121.610 121.610 120.605 1.005 RESID 118 (L): HA 5.480 5.480 5.555 -0.075 RESID 118 (L): C 175.560 175.560 176.537 -0.977 RESID 118 (L): CA 53.840 53.840 54.494 -0.654 RESID 118 (L): CB 43.490 43.490 45.386 -1.896 RESID 118 (L): H 8.250 8.250 8.271 -0.021 RESID 119 (E): N 127.300 127.300 125.261 2.039 RESID 119 (E): HA 5.120 5.120 4.922 0.198 RESID 119 (E): C 171.510 171.510 173.816 -2.306 RESID 119 (E): CA 52.970 52.970 54.336 -1.365 RESID 119 (E): CB 32.870 32.870 32.651 0.219 RESID 119 (E): H 8.730 8.730 8.482 0.248 RESID 120 (P): HA 4.570 4.570 4.551 0.019 RESID 120 (P): C 176.420 176.420 176.430 -0.010 RESID 120 (P): CA 61.760 61.760 62.603 -0.843 RESID 120 (P): CB 32.390 32.390 32.377 0.013 RESID 121 (S): N 117.040 117.040 114.686 2.354 RESID 121 (S): HA 4.060 4.060 4.594 -0.534 RESID 121 (S): C 175.150 175.150 176.007 -0.857 RESID 121 (S): CA 59.230 59.230 57.440 1.790 RESID 121 (S): CB 62.970 62.970 64.323 -1.353 RESID 121 (S): H 8.690 8.690 8.250 0.440 RESID 122 (D): N 124.140 124.140 124.572 -0.432 RESID 122 (D): HA 4.370 4.370 4.405 -0.035 RESID 122 (D): C 176.240 176.240 176.361 -0.121 RESID 122 (D): CA 57.100 57.100 56.418 0.682 RESID 122 (D): CB 40.190 40.190 40.552 -0.362 RESID 122 (D): H 8.830 8.830 9.016 -0.186 RESID 123 (D): N 115.720 115.720 119.079 -3.359 RESID 123 (D): HA 4.620 4.620 4.646 -0.026 RESID 123 (D): C 174.850 174.850 175.917 -1.067 RESID 123 (D): CA 52.790 52.790 54.959 -2.168 RESID 123 (D): CB 40.270 40.270 40.949 -0.679 RESID 123 (D): H 8.210 8.210 8.443 -0.233 RESID 124 (F): N 122.440 122.440 119.699 2.741 RESID 124 (F): HA 5.030 5.030 4.528 0.502 RESID 124 (F): C 174.040 174.040 174.754 -0.714 RESID 124 (F): CA 56.040 56.040 58.025 -1.985 RESID 124 (F): CB 42.170 42.170 40.985 1.185 RESID 124 (F): H 8.060 8.060 7.855 0.205 RESID 125 (N): N 126.850 126.850 120.121 6.729 RESID 125 (N): HA 4.740 4.740 4.841 -0.101 RESID 125 (N): C 175.070 175.070 174.602 0.468 RESID 125 (N): CA 53.430 53.430 52.796 0.634 RESID 125 (N): CB 39.730 39.730 39.889 -0.159 RESID 125 (N): H 7.700 7.700 8.405 -0.705 RESID 126 (D): N 120.330 120.330 121.435 -1.105 RESID 126 (D): HA 4.130 4.130 4.814 -0.684 RESID 126 (D): C 176.280 176.280 175.026 1.254 RESID 126 (D): CA 56.030 56.030 54.377 1.653 RESID 126 (D): CB 39.100 39.100 39.502 -0.402 RESID 126 (D): H 7.300 7.300 8.626 -1.326 RESID 127 (E): N 127.840 127.840 122.930 4.910 RESID 127 (E): HA 4.360 4.360 4.572 -0.212 RESID 127 (E): CA 55.470 55.470 54.702 0.769 RESID 127 (E): H 8.320 8.320 8.116 0.204 RESID 128 (P): HA 4.670 4.670 4.547 0.123 RESID 128 (P): C 176.010 176.010 176.361 -0.351 RESID 128 (P): CA 63.630 63.630 62.447 1.183 RESID 128 (P): CB 31.940 31.940 32.728 -0.788 RESID 129 (V): N 122.940 122.940 116.516 6.424 RESID 129 (V): HA 3.990 3.990 3.924 0.066 RESID 129 (V): C 173.650 173.650 175.911 -2.261 RESID 129 (V): CA 60.980 60.980 62.700 -1.720 RESID 129 (V): CB 32.130 32.130 32.242 -0.112 RESID 129 (V): H 7.990 7.990 7.932 0.058 RESID 130 (K): N 124.620 124.620 126.879 -2.259 RESID 130 (K): HA 4.510 4.510 4.284 0.226 RESID 130 (K): C 174.900 174.900 176.570 -1.670 RESID 130 (K): CA 53.150 53.150 55.899 -2.749 RESID 130 (K): CB 34.510 34.510 31.337 3.173 RESID 130 (K): H 8.240 8.240 8.245 -0.005 RESID 131 (L): HA 3.800 3.800 4.178 -0.378 RESID 131 (L): C 178.400 178.400 177.671 0.729 RESID 131 (L): CA 56.050 56.050 56.609 -0.559 RESID 131 (L): CB 40.800 40.800 42.494 -1.694 RESID 132 (S): N 115.550 115.550 114.578 0.972 RESID 132 (S): HA 4.610 4.610 4.542 0.068 RESID 132 (S): C 172.970 172.970 174.247 -1.277 RESID 132 (S): CA 58.620 58.620 57.490 1.130 RESID 132 (S): CB 63.310 63.310 62.226 1.084 RESID 132 (S): H 9.070 9.070 8.092 0.978 N HA C CA CB H RESID 3 (L): 4.004 -0.097 -1.140 0.522 -1.122 0.317 RESID 4 (P): ----- 0.014 ----- 0.739 0.023 ----- RESID 5 (S): ----- 0.160 -0.078 1.159 -0.064 ----- RESID 6 (G): 3.086 ----- -1.218 -0.482 ----- 0.948 RESID 7 (H): -2.211 -0.232 ----- 1.607 0.487 -0.794 RESID 8 (P): ----- 0.251 1.521 -0.530 -0.800 ----- RESID 9 (K): 1.500 -0.026 -0.469 0.630 ----- 0.424 RESID 10 (S): -0.592 -0.050 0.195 -1.906 ----- 0.923 RESID 11 (R): 0.014 0.007 -0.562 -0.602 0.349 -0.990 RESID 12 (L): 0.454 -0.198 -0.797 -2.115 -1.821 -0.530 RESID 13 (I): -0.235 -0.156 0.492 0.636 -0.293 -0.011 RESID 14 (K): 2.530 -0.004 0.562 1.066 0.016 -0.461 RESID 15 (K): 0.853 0.080 0.193 -0.389 -0.485 -0.206 RESID 16 (F): -1.210 0.388 2.564 -3.420 0.448 0.538 RESID 17 (T): 4.116 0.188 -0.505 1.102 0.216 1.036 RESID 18 (A): -0.874 0.081 0.363 -0.430 -0.211 -0.771 RESID 19 (L): -0.887 -0.184 0.096 2.370 0.210 0.059 RESID 20 (G): -3.338 ----- ----- -0.657 ----- 0.308 RESID 21 (P): ----- 0.550 -1.431 0.797 -3.390 ----- RESID 22 (Y): 3.625 0.823 -0.635 -1.530 3.349 -0.547 RESID 23 (I): -3.308 0.015 -2.380 0.396 0.191 0.141 RESID 24 (R): -1.233 ----- 1.127 -3.079 ----- -0.755 RESID 25 (E): 2.994 -0.050 -0.070 3.578 -0.510 1.372 RESID 26 (G): 0.497 ----- -0.122 1.187 ----- -0.382 RESID 27 (Q): -1.668 -0.131 -0.107 -1.435 -0.358 -0.822 RESID 28 (C): 3.779 -0.139 -0.328 1.309 -2.784 -0.120 RESID 29 (E): 6.892 0.626 0.014 -1.826 1.325 -0.665 RESID 31 (N): ----- -0.193 ----- 0.619 0.671 ----- RESID 32 (R): ----- 0.736 ----- 0.457 -0.030 ----- RESID 34 (F): ----- 0.579 -1.739 0.322 2.590 ----- RESID 35 (F): 3.422 0.673 -0.204 -1.798 0.661 1.074 RESID 36 (D): -1.462 0.332 ----- 1.448 -0.256 1.128 RESID 37 (C): ----- -0.367 -0.282 -0.345 0.381 ----- RESID 38 (L): 5.791 -0.279 -1.468 -1.635 -2.806 -0.055 RESID 39 (A): -3.554 0.055 1.410 1.751 1.200 -0.479 RESID 40 (V): 6.087 0.128 -0.201 1.062 0.989 1.176 RESID 41 (C): ----- -0.902 -1.181 1.288 -0.933 ----- RESID 42 (V): 7.002 -0.449 0.737 1.653 0.386 0.522 RESID 43 (N): -0.008 0.012 1.385 -0.481 -0.274 -0.553 RESID 44 (V): 2.418 -0.216 0.168 0.721 -0.469 0.283 RESID 45 (K): 2.950 -0.094 ----- 1.484 -0.367 0.038 RESID 46 (P): ----- -0.054 -1.384 0.750 -0.336 ----- RESID 47 (A): 3.243 0.182 -1.841 -0.663 -0.946 -0.003 RESID 48 (P): ----- -0.413 0.329 1.333 0.100 ----- RESID 49 (E): -1.807 0.208 -0.578 -0.958 -0.209 0.271 RESID 50 (K): 5.477 -0.034 -1.279 -0.212 0.225 1.091 RESID 51 (R): -1.698 0.298 -0.361 0.188 1.117 -0.230 RESID 52 (E): -0.914 0.453 0.825 0.324 ----- 0.712 RESID 53 (F): -0.297 0.518 0.782 0.027 1.544 0.890 RESID 54 (W): 3.073 1.209 1.379 -1.415 0.647 0.745 RESID 55 (G): 4.039 ----- ----- 2.532 ----- 1.293 RESID 57 (W): ----- 0.343 ----- 2.296 ----- ----- RESID 58 (M): -1.408 -0.621 ----- 0.568 1.137 0.921 RESID 59 (E): ----- 0.520 0.817 -0.454 ----- ----- RESID 60 (L): 6.503 0.710 1.040 -1.157 1.598 0.893 RESID 61 (E): 2.876 0.442 -0.349 -0.144 -0.929 1.015 RESID 62 (A): 0.250 -0.007 -1.365 0.240 2.621 0.518 RESID 63 (Q): -0.645 0.497 -1.922 -0.711 -0.213 0.409 RESID 64 (E): 0.926 -0.456 -0.275 1.921 -0.291 0.240 RESID 65 (K): -4.034 0.182 0.989 -0.575 1.001 0.707 RESID 66 (R): -2.876 0.714 -0.621 -2.260 -1.233 0.084 RESID 67 (F): 3.247 0.810 1.471 -1.837 -2.320 0.870 RESID 68 (T): -7.238 1.314 2.836 -2.094 -0.594 0.819 RESID 69 (Y): -9.469 0.687 0.261 -0.109 4.153 -0.401 RESID 70 (R): -1.807 1.594 1.338 0.499 -1.257 -0.315 RESID 71 (Y): 0.842 ----- ----- -0.299 ----- 1.783 RESID 72 (Q): ----- -0.418 ----- 0.124 -2.513 ----- RESID 73 (F): ----- 1.288 1.232 -3.864 -1.226 ----- RESID 74 (G): -0.232 ----- ----- 2.547 ----- 1.519 RESID 75 (L): ----- 0.276 -0.257 -0.180 1.144 ----- RESID 76 (F): 8.360 -0.759 0.781 1.092 ----- 1.519 RESID 77 (D): -1.950 -0.216 1.322 -0.053 -1.019 -0.445 RESID 78 (K): -4.382 0.225 -0.144 -0.864 -1.059 0.489 RESID 79 (E): 3.216 0.106 -0.835 -0.347 0.697 -0.186 RESID 80 (G): 0.708 ----- -0.764 -0.068 ----- 0.499 RESID 81 (N): -0.920 0.201 -0.926 -0.890 1.482 -0.275 RESID 82 (W): -1.080 0.844 0.711 -0.383 ----- 0.227 RESID 83 (T): -3.349 0.027 0.274 -1.793 1.291 0.322 RESID 84 (V): 1.835 0.043 0.246 2.120 -0.380 0.522 RESID 85 (V): -0.354 0.149 ----- -0.633 1.786 -0.848 RESID 86 (P): ----- -0.077 -0.252 0.094 -0.395 ----- RESID 87 (I): 1.363 0.002 -0.096 -0.007 0.179 0.285 RESID 88 (N): -6.565 -0.429 ----- -0.165 -2.669 -0.102 RESID 90 (T): ----- -0.133 0.087 0.440 -0.429 ----- RESID 91 (E): 0.685 0.024 0.499 0.473 0.168 0.700 RESID 92 (V): -0.054 -0.239 -0.591 0.174 -0.051 -0.841 RESID 93 (V): -0.342 -0.320 -0.209 1.128 0.220 0.334 RESID 94 (E): -0.190 -0.017 0.187 0.285 0.231 0.288 RESID 95 (R): -0.175 0.123 0.670 -0.728 0.034 -0.419 RESID 96 (L): 4.302 -0.632 -1.978 1.593 -1.561 0.770 RESID 97 (E): -2.079 -0.398 -1.437 0.701 -1.462 0.569 RESID 98 (Y): -0.900 -0.220 1.615 0.358 -0.038 0.474 RESID 99 (T): -6.450 0.252 1.597 -1.971 0.775 0.393 RESID 100 (L): 8.395 -0.259 -0.460 0.364 0.550 0.405 RESID 101 (R): -0.532 -0.381 -0.082 1.660 -0.288 0.457 RESID 102 (E): 1.072 -0.120 -0.314 0.839 0.901 0.058 RESID 103 (F): -2.134 -0.099 -1.256 -0.643 0.653 -0.584 RESID 104 (H): 0.830 -0.594 -1.706 0.985 1.992 1.040 RESID 105 (E): -1.138 -0.388 -0.584 0.154 -0.403 0.313 RESID 106 (K): -1.386 -0.001 0.771 -0.167 0.791 -0.773 RESID 107 (L): 1.882 -0.358 -1.279 0.313 0.852 0.479 RESID 108 (R): 1.078 -0.287 0.011 0.136 -0.170 1.235 RESID 109 (D): 0.201 -0.029 0.433 0.256 -0.726 0.497 RESID 110 (L): 1.524 0.196 1.425 -0.291 -0.651 0.294 RESID 111 (L): 4.145 0.165 1.010 0.941 -2.012 0.419 RESID 112 (I): 3.785 0.313 2.924 -0.208 -0.420 1.078 RESID 113 (S): 5.226 0.205 -1.330 0.582 -0.614 0.045 RESID 114 (M): 6.952 -0.074 -1.303 0.039 0.650 0.293 RESID 115 (E): -1.837 -0.041 -0.266 0.321 -0.885 0.642 RESID 116 (L): -0.834 0.183 -1.199 -0.168 3.280 -0.116 RESID 117 (A): -4.142 0.107 -0.764 -0.880 0.529 -1.109 RESID 118 (L): 1.005 -0.075 -0.977 -0.654 -1.896 -0.021 RESID 119 (E): 2.039 0.198 -2.306 -1.365 0.219 0.248 RESID 120 (P): ----- 0.019 -0.010 -0.843 0.013 ----- RESID 121 (S): 2.354 -0.534 -0.857 1.790 -1.353 0.440 RESID 122 (D): -0.432 -0.035 -0.121 0.682 -0.362 -0.186 RESID 123 (D): -3.359 -0.026 -1.067 -2.168 -0.679 -0.233 RESID 124 (F): 2.741 0.502 -0.714 -1.985 1.185 0.205 RESID 125 (N): 6.729 -0.101 0.468 0.634 -0.159 -0.705 RESID 126 (D): -1.105 -0.684 1.254 1.653 -0.402 -1.326 RESID 127 (E): 4.910 -0.212 ----- 0.769 ----- 0.204 RESID 128 (P): ----- 0.123 -0.351 1.183 -0.788 ----- RESID 129 (V): 6.424 0.066 -2.261 -1.720 -0.112 0.058 RESID 130 (K): -2.259 0.226 -1.670 -2.749 3.173 -0.005 RESID 131 (L): ----- -0.378 0.729 -0.559 -1.694 ----- RESID 132 (S): 0.972 0.068 -1.277 1.130 1.084 0.978 DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 106 Average Difference: -0.758 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 131 Average Difference: -0.090 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 111 Average Difference: 0.120 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 127 Average Difference: -0.024 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 111 Average Difference: 0.021 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 106 Average Difference: -0.240 +/- 0.646 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 115.397 2.883 RESID 2 (T): HA 4.550 4.550 4.551 -0.001 RESID 2 (T): C 174.150 174.150 174.950 -0.800 RESID 2 (T): CA 61.600 61.600 61.504 0.096 RESID 2 (T): CB 69.970 69.970 70.032 -0.062 RESID 2 (T): H 8.470 8.470 8.111 0.359 RESID 3 (L): N 125.130 125.130 121.510 3.620 RESID 3 (L): HA 4.660 4.660 4.514 0.146 RESID 3 (L): C 176.690 176.690 178.137 -1.447 RESID 3 (L): CA 53.540 53.540 53.729 -0.189 RESID 3 (L): CB 40.050 40.050 41.078 -1.028 RESID 3 (L): H 8.580 8.580 8.140 0.440 RESID 4 (P): HA 4.360 4.360 4.332 0.028 RESID 4 (P): CA 65.470 65.470 64.753 0.717 RESID 4 (P): CB 31.890 31.890 31.710 0.180 RESID 5 (S): HA 4.580 4.580 4.326 0.254 RESID 5 (S): C 175.510 175.510 175.256 0.254 RESID 5 (S): CA 59.410 59.410 58.980 0.430 RESID 5 (S): CB 63.110 63.110 63.107 0.003 RESID 6 (G): N 112.010 112.010 109.688 2.322 RESID 6 (G): C 173.300 173.300 174.480 -1.180 RESID 6 (G): CA 44.530 44.530 44.995 -0.466 RESID 6 (G): H 8.620 8.620 7.656 0.964 RESID 7 (H): N 119.440 119.440 121.496 -2.056 RESID 7 (H): HA 4.680 4.680 4.973 -0.293 RESID 7 (H): CA 56.340 56.340 53.673 2.667 RESID 7 (H): CB 31.030 31.030 31.071 -0.041 RESID 7 (H): H 7.170 7.170 7.762 -0.592 RESID 8 (P): HA 4.790 4.790 4.541 0.249 RESID 8 (P): C 178.140 178.140 177.074 1.066 RESID 8 (P): CA 62.850 62.850 62.965 -0.115 RESID 8 (P): CB 31.980 31.980 32.750 -0.770 RESID 9 (K): N 127.570 127.570 126.144 1.426 RESID 9 (K): HA 4.170 4.170 4.140 0.030 RESID 9 (K): C 178.050 178.050 178.496 -0.446 RESID 9 (K): CA 60.830 60.830 59.572 1.258 RESID 9 (K): H 9.000 9.000 8.712 0.288 RESID 10 (S): N 113.610 113.610 115.967 -2.357 RESID 10 (S): HA 4.120 4.120 4.355 -0.235 RESID 10 (S): C 176.750 176.750 176.733 0.017 RESID 10 (S): CA 61.050 61.050 61.366 -0.316 RESID 10 (S): H 9.170 9.170 8.491 0.679 RESID 11 (R): N 122.220 122.220 121.948 0.272 RESID 11 (R): HA 4.150 4.150 4.159 -0.009 RESID 11 (R): C 177.890 177.890 178.663 -0.773 RESID 11 (R): CA 58.280 58.280 58.508 -0.228 RESID 11 (R): CB 30.010 30.010 29.517 0.493 RESID 11 (R): H 7.100 7.100 8.406 -1.306 RESID 12 (L): N 121.360 121.360 120.747 0.613 RESID 12 (L): HA 3.570 3.570 3.841 -0.271 RESID 12 (L): C 177.890 177.890 178.289 -0.399 RESID 12 (L): CA 56.000 56.000 57.762 -1.762 RESID 12 (L): CB 39.440 39.440 41.369 -1.929 RESID 12 (L): H 7.220 7.220 7.612 -0.392 RESID 13 (I): N 118.920 118.920 120.481 -1.561 RESID 13 (I): HA 3.770 3.770 3.858 -0.088 RESID 13 (I): C 179.060 179.060 178.752 0.308 RESID 13 (I): CA 65.130 65.130 64.988 0.142 RESID 13 (I): CB 36.430 36.430 36.953 -0.522 RESID 13 (I): H 8.590 8.590 8.022 0.568 RESID 14 (K): N 121.950 121.950 118.874 3.076 RESID 14 (K): HA 4.130 4.130 4.144 -0.014 RESID 14 (K): C 179.810 179.810 178.827 0.983 RESID 14 (K): CA 60.060 60.060 58.883 1.177 RESID 14 (K): CB 32.080 32.080 32.083 -0.003 RESID 14 (K): H 7.730 7.730 7.876 -0.146 RESID 15 (K): N 119.750 119.750 119.037 0.713 RESID 15 (K): HA 4.120 4.120 3.977 0.143 RESID 15 (K): C 179.700 179.700 179.304 0.396 RESID 15 (K): CA 58.730 58.730 59.176 -0.446 RESID 15 (K): CB 31.950 31.950 32.416 -0.466 RESID 15 (K): H 7.800 7.800 7.560 0.240 RESID 16 (F): N 117.660 117.660 118.850 -1.190 RESID 16 (F): HA 4.760 4.760 4.172 0.588 RESID 16 (F): C 180.960 180.960 177.971 2.989 RESID 16 (F): CA 56.640 56.640 59.811 -3.171 RESID 16 (F): CB 38.800 38.800 38.062 0.737 RESID 16 (F): H 9.130 9.130 8.616 0.514 RESID 17 (T): N 120.130 120.130 115.889 4.241 RESID 17 (T): HA 4.370 4.370 3.916 0.454 RESID 17 (T): C 175.550 175.550 176.046 -0.496 RESID 17 (T): CA 66.840 66.840 66.251 0.589 RESID 17 (T): CB 68.920 68.920 68.341 0.579 RESID 17 (T): H 8.940 8.940 7.712 1.228 RESID 18 (A): N 122.170 122.170 123.105 -0.935 RESID 18 (A): HA 4.380 4.380 4.221 0.159 RESID 18 (A): C 178.110 178.110 177.841 0.269 RESID 18 (A): CA 53.390 53.390 53.740 -0.350 RESID 18 (A): CB 18.300 18.300 18.393 -0.093 RESID 18 (A): H 7.310 7.310 7.725 -0.415 RESID 19 (L): N 116.080 116.080 116.964 -0.884 RESID 19 (L): HA 4.370 4.370 4.418 -0.049 RESID 19 (L): C 176.620 176.620 175.836 0.784 RESID 19 (L): CA 56.630 56.630 54.187 2.443 RESID 19 (L): CB 42.420 42.420 41.904 0.516 RESID 19 (L): H 7.580 7.580 7.757 -0.177 RESID 20 (G): N 103.280 103.280 106.050 -2.770 RESID 20 (G): CA 44.060 44.060 44.731 -0.671 RESID 20 (G): H 7.650 7.650 7.178 0.472 RESID 21 (P): HA 4.870 4.870 4.253 0.617 RESID 21 (P): C 174.850 174.850 176.161 -1.311 RESID 21 (P): CA 63.140 63.140 62.249 0.891 RESID 21 (P): CB 28.900 28.900 32.273 -3.373 RESID 22 (Y): N 120.690 120.690 117.989 2.701 RESID 22 (Y): HA 5.180 5.180 4.300 0.880 RESID 22 (Y): C 176.340 176.340 176.771 -0.431 RESID 22 (Y): CA 57.780 57.780 59.096 -1.316 RESID 22 (Y): CB 41.500 41.500 37.655 3.845 RESID 22 (Y): H 7.680 7.680 8.140 -0.460 RESID 23 (I): N 119.130 119.130 122.986 -3.856 RESID 23 (I): HA 4.120 4.120 4.064 0.056 RESID 23 (I): C 174.210 174.210 176.504 -2.294 RESID 23 (I): CA 61.830 61.830 61.878 -0.048 RESID 23 (I): CB 38.500 38.500 38.303 0.197 RESID 23 (I): H 8.860 8.860 8.377 0.483 RESID 24 (R): N 126.540 126.540 127.864 -1.324 RESID 24 (R): C 177.290 177.290 176.554 0.736 RESID 24 (R): CA 52.090 52.090 56.591 -4.501 RESID 24 (R): H 8.100 8.100 8.959 -0.859 RESID 25 (E): N 126.990 126.990 124.652 2.338 RESID 25 (E): HA 4.100 4.100 4.299 -0.199 RESID 25 (E): C 176.780 176.780 176.412 0.368 RESID 25 (E): CA 60.860 60.860 57.158 3.701 RESID 25 (E): CB 29.650 29.650 30.306 -0.656 RESID 25 (E): H 9.400 9.400 8.777 0.623 RESID 26 (G): N 109.830 109.830 105.900 3.930 RESID 26 (G): C 174.380 174.380 174.387 -0.007 RESID 26 (G): CA 45.520 45.520 44.675 0.845 RESID 26 (G): H 8.070 8.070 8.047 0.023 RESID 27 (Q): N 117.670 117.670 119.166 -1.496 RESID 27 (Q): HA 4.310 4.310 4.390 -0.080 RESID 27 (Q): C 175.350 175.350 176.085 -0.735 RESID 27 (Q): CA 55.320 55.320 56.070 -0.750 RESID 27 (Q): CB 29.340 29.340 29.063 0.277 RESID 27 (Q): H 7.690 7.690 8.479 -0.789 RESID 28 (C): N 119.770 119.770 121.680 -1.910 RESID 28 (C): HA 4.540 4.540 4.623 -0.083 RESID 28 (C): C 173.480 173.480 174.941 -1.461 RESID 28 (C): CA 58.810 58.810 58.258 0.552 RESID 28 (C): CB 27.070 27.070 28.003 -0.933 RESID 28 (C): H 7.510 7.510 7.787 -0.277 RESID 29 (E): N 124.370 124.370 120.924 3.446 RESID 29 (E): HA 4.540 4.540 4.064 0.476 RESID 29 (E): C 174.810 174.810 176.249 -1.439 RESID 29 (E): CA 55.560 55.560 57.298 -1.738 RESID 29 (E): CB 30.030 30.030 29.943 0.087 RESID 29 (E): H 7.840 7.840 8.231 -0.391 RESID 31 (N): HA 4.580 4.580 4.643 -0.063 RESID 31 (N): CA 53.450 53.450 54.559 -1.109 RESID 31 (N): CB 39.200 39.200 39.395 -0.195 RESID 32 (R): HA 5.510 5.510 4.623 0.887 RESID 32 (R): CA 55.050 55.050 54.610 0.440 RESID 32 (R): CB 33.480 33.480 32.431 1.049 RESID 34 (F): HA 5.240 5.240 4.435 0.805 RESID 34 (F): C 172.210 172.210 173.763 -1.553 RESID 34 (F): CA 57.690 57.690 57.285 0.405 RESID 34 (F): CB 44.100 44.100 42.511 1.589 RESID 35 (F): N 125.800 125.800 120.877 4.923 RESID 35 (F): HA 5.170 5.170 4.808 0.362 RESID 35 (F): C 173.110 173.110 174.217 -1.107 RESID 35 (F): CA 54.860 54.860 55.018 -0.158 RESID 35 (F): CB 43.250 43.250 41.650 1.600 RESID 35 (F): H 8.660 8.660 8.205 0.455 RESID 36 (D): N 120.960 120.960 120.620 0.340 RESID 36 (D): HA 4.580 4.580 4.675 -0.095 RESID 36 (D): CA 54.160 54.160 53.143 1.017 RESID 36 (D): CB 41.030 41.030 41.261 -0.231 RESID 36 (D): H 9.370 9.370 8.558 0.812 RESID 37 (C): HA 3.990 3.990 4.591 -0.601 RESID 37 (C): C 173.460 173.460 174.444 -0.984 RESID 37 (C): CA 57.610 57.610 57.665 -0.055 RESID 37 (C): CB 27.170 27.170 28.048 -0.878 RESID 38 (L): N 131.890 131.890 127.110 4.780 RESID 38 (L): HA 4.210 4.210 4.586 -0.376 RESID 38 (L): C 175.570 175.570 176.760 -1.190 RESID 38 (L): CA 53.530 53.530 55.176 -1.646 RESID 38 (L): CB 37.270 37.270 40.184 -2.914 RESID 38 (L): H 8.430 8.430 8.846 -0.416 RESID 39 (A): N 127.100 127.100 129.239 -2.139 RESID 39 (A): HA 4.340 4.340 4.426 -0.086 RESID 39 (A): C 178.500 178.500 177.249 1.251 RESID 39 (A): CA 55.380 55.380 53.476 1.904 RESID 39 (A): CB 21.110 21.110 20.214 0.896 RESID 39 (A): H 7.960 7.960 8.744 -0.784 RESID 40 (V): N 116.260 116.260 117.434 -1.174 RESID 40 (V): HA 4.620 4.620 4.442 0.177 RESID 40 (V): C 173.990 173.990 174.563 -0.573 RESID 40 (V): CA 60.940 60.940 60.391 0.549 RESID 40 (V): CB 36.480 36.480 35.300 1.180 RESID 40 (V): H 8.590 8.590 7.788 0.802 RESID 41 (C): HA 3.880 3.880 4.698 -0.818 RESID 41 (C): C 174.640 174.640 175.801 -1.161 RESID 41 (C): CA 59.280 59.280 58.349 0.931 RESID 41 (C): CB 26.700 26.700 28.282 -1.582 RESID 42 (V): N 131.320 131.320 129.227 2.093 RESID 42 (V): HA 3.480 3.480 3.914 -0.434 RESID 42 (V): C 176.270 176.270 176.013 0.257 RESID 42 (V): CA 65.390 65.390 64.086 1.304 RESID 42 (V): CB 31.840 31.840 31.423 0.417 RESID 42 (V): H 8.610 8.610 8.798 -0.188 RESID 43 (N): N 116.070 116.070 115.717 0.353 RESID 43 (N): HA 4.790 4.790 4.409 0.381 RESID 43 (N): C 175.160 175.160 173.546 1.614 RESID 43 (N): CA 52.690 52.690 54.253 -1.563 RESID 43 (N): CB 39.940 39.940 38.607 1.333 RESID 43 (N): H 7.280 7.280 7.811 -0.531 RESID 44 (V): N 121.350 121.350 124.632 -3.282 RESID 44 (V): HA 4.120 4.120 4.236 -0.116 RESID 44 (V): C 175.460 175.460 174.634 0.826 RESID 44 (V): CA 61.930 61.930 60.409 1.521 RESID 44 (V): CB 31.630 31.630 34.478 -2.848 RESID 44 (V): H 8.520 8.520 8.324 0.196 RESID 45 (K): N 123.190 123.190 123.409 -0.219 RESID 45 (K): HA 4.210 4.210 4.253 -0.043 RESID 45 (K): CA 59.080 59.080 57.968 1.112 RESID 45 (K): CB 30.500 30.500 31.337 -0.837 RESID 45 (K): H 8.100 8.100 8.431 -0.331 RESID 46 (P): HA 4.370 4.370 4.410 -0.040 RESID 46 (P): C 174.380 174.380 175.779 -1.399 RESID 46 (P): CA 63.060 63.060 62.507 0.553 RESID 46 (P): CB 31.660 31.660 31.984 -0.324 RESID 47 (A): N 124.500 124.500 121.179 3.321 RESID 47 (A): HA 4.470 4.470 4.281 0.189 RESID 47 (A): C 176.130 176.130 178.096 -1.966 RESID 47 (A): CA 50.740 50.740 51.693 -0.953 RESID 47 (A): CB 17.300 17.300 18.154 -0.854 RESID 47 (A): H 8.300 8.300 8.324 -0.024 RESID 48 (P): HA 3.810 3.810 4.345 -0.535 RESID 48 (P): C 178.270 178.270 178.224 0.046 RESID 48 (P): CA 66.150 66.150 65.040 1.110 RESID 48 (P): CB 31.990 31.990 32.040 -0.050 RESID 49 (E): N 116.300 116.300 116.051 0.249 RESID 49 (E): HA 4.290 4.290 4.034 0.256 RESID 49 (E): C 176.550 176.550 176.924 -0.374 RESID 49 (E): CA 58.120 58.120 58.399 -0.279 RESID 49 (E): CB 28.290 28.290 28.116 0.174 RESID 49 (E): H 9.390 9.390 8.820 0.570 RESID 50 (K): N 120.030 120.030 117.196 2.834 RESID 50 (K): HA 4.460 4.460 4.168 0.292 RESID 50 (K): C 175.070 175.070 176.798 -1.728 RESID 50 (K): CA 54.670 54.670 56.660 -1.990 RESID 50 (K): CB 33.170 33.170 33.054 0.116 RESID 50 (K): H 8.350 8.350 7.443 0.907 RESID 51 (R): N 119.720 119.720 119.655 0.065 RESID 51 (R): HA 4.300 4.300 4.367 -0.067 RESID 51 (R): C 174.530 174.530 173.975 0.555 RESID 51 (R): CA 56.690 56.690 54.606 2.084 RESID 51 (R): CB 32.000 32.000 32.688 -0.688 RESID 51 (R): H 7.220 7.220 7.524 -0.304 RESID 52 (E): N 119.700 119.700 119.109 0.591 RESID 52 (E): HA 4.690 4.690 3.859 0.831 RESID 52 (E): C 175.260 175.260 175.392 -0.132 RESID 52 (E): CA 54.730 54.730 55.726 -0.996 RESID 52 (E): H 8.690 8.690 8.187 0.503 RESID 53 (F): N 116.950 116.950 117.568 -0.618 RESID 53 (F): HA 5.160 5.160 4.636 0.524 RESID 53 (F): C 174.970 174.970 175.009 -0.039 RESID 53 (F): CA 56.960 56.960 56.032 0.928 RESID 53 (F): CB 44.210 44.210 41.904 2.305 RESID 53 (F): H 8.590 8.590 7.396 1.194 RESID 54 (W): N 123.100 123.100 119.864 3.236 RESID 54 (W): HA 5.900 5.900 4.741 1.159 RESID 54 (W): C 177.820 177.820 175.919 1.901 RESID 54 (W): CA 56.240 56.240 57.365 -1.125 RESID 54 (W): CB 31.870 31.870 30.868 1.002 RESID 54 (W): H 9.520 9.520 8.765 0.755 RESID 55 (G): N 110.840 110.840 110.578 0.262 RESID 55 (G): CA 47.240 47.240 45.151 2.089 RESID 55 (G): H 9.550 9.550 8.316 1.234 RESID 57 (W): HA 5.210 5.210 4.846 0.364 RESID 57 (W): CA 57.700 57.700 54.597 3.103 RESID 58 (M): N 122.630 122.630 122.819 -0.189 RESID 58 (M): HA 4.370 4.370 4.878 -0.508 RESID 58 (M): CA 55.230 55.230 54.062 1.168 RESID 58 (M): CB 35.910 35.910 35.294 0.616 RESID 58 (M): H 9.680 9.680 8.134 1.546 RESID 59 (E): HA 5.430 5.430 4.527 0.903 RESID 59 (E): C 175.570 175.570 174.565 1.005 RESID 59 (E): CA 54.260 54.260 54.420 -0.161 RESID 60 (L): N 126.920 126.920 119.447 7.473 RESID 60 (L): HA 6.060 6.060 4.898 1.162 RESID 60 (L): C 176.470 176.470 175.153 1.317 RESID 60 (L): CA 52.610 52.610 53.670 -1.060 RESID 60 (L): CB 47.480 47.480 45.371 2.109 RESID 60 (L): H 9.610 9.610 8.147 1.463 RESID 61 (E): N 123.560 123.560 121.411 2.149 RESID 61 (E): HA 5.180 5.180 4.641 0.539 RESID 61 (E): C 174.930 174.930 175.379 -0.449 RESID 61 (E): CA 55.050 55.050 55.072 -0.022 RESID 61 (E): CB 32.200 32.200 31.879 0.321 RESID 61 (E): H 9.070 9.070 8.659 0.411 RESID 62 (A): N 129.830 129.830 129.112 0.718 RESID 62 (A): HA 3.120 3.120 3.342 -0.222 RESID 62 (A): C 175.760 175.760 176.946 -1.186 RESID 62 (A): CA 52.680 52.680 52.790 -0.110 RESID 62 (A): CB 21.330 21.330 19.064 2.265 RESID 62 (A): H 9.030 9.030 8.603 0.427 RESID 63 (Q): N 122.550 122.550 122.459 0.091 RESID 63 (Q): HA 4.750 4.750 4.426 0.324 RESID 63 (Q): C 175.470 175.470 176.929 -1.459 RESID 63 (Q): CA 53.940 53.940 54.236 -0.296 RESID 63 (Q): CB 29.650 29.650 30.669 -1.019 RESID 63 (Q): H 8.170 8.170 7.987 0.183 RESID 64 (E): N 120.760 120.760 119.209 1.551 RESID 64 (E): HA 3.550 3.550 3.969 -0.419 RESID 64 (E): C 176.740 176.740 176.400 0.340 RESID 64 (E): CA 61.340 61.340 59.138 2.202 RESID 64 (E): CB 29.620 29.620 30.046 -0.426 RESID 64 (E): H 8.730 8.730 8.438 0.292 RESID 65 (K): N 112.820 112.820 112.993 -0.173 RESID 65 (K): HA 4.630 4.630 4.363 0.267 RESID 65 (K): C 175.960 175.960 174.838 1.122 RESID 65 (K): CA 54.790 54.790 55.641 -0.851 RESID 65 (K): CB 33.300 33.300 32.447 0.853 RESID 65 (K): H 8.750 8.750 7.837 0.913 RESID 66 (R): N 115.100 115.100 117.753 -2.653 RESID 66 (R): HA 5.300 5.300 4.549 0.751 RESID 66 (R): C 172.980 172.980 173.587 -0.607 RESID 66 (R): CA 53.530 53.530 55.652 -2.122 RESID 66 (R): CB 33.000 33.000 34.563 -1.563 RESID 66 (R): H 7.520 7.520 7.585 -0.065 RESID 67 (F): N 119.960 119.960 117.190 2.770 RESID 67 (F): HA 5.740 5.740 4.871 0.869 RESID 67 (F): C 176.040 176.040 174.248 1.792 RESID 67 (F): CA 56.120 56.120 57.291 -1.171 RESID 67 (F): CB 41.950 41.950 44.144 -2.194 RESID 67 (F): H 9.220 9.220 8.918 0.302 RESID 68 (T): N 111.030 111.030 116.019 -4.989 RESID 68 (T): HA 6.310 6.310 5.186 1.124 RESID 68 (T): C 175.340 175.340 172.856 2.484 RESID 68 (T): CA 57.990 57.990 59.742 -1.752 RESID 68 (T): CB 70.260 70.260 70.798 -0.538 RESID 68 (T): H 9.200 9.200 8.434 0.766 RESID 69 (Y): N 115.700 115.700 120.500 -4.800 RESID 69 (Y): HA 6.090 6.090 4.894 1.196 RESID 69 (Y): C 173.310 173.310 172.740 0.570 RESID 69 (Y): CA 55.500 55.500 56.201 -0.701 RESID 69 (Y): CB 44.600 44.600 40.348 4.252 RESID 69 (Y): H 8.190 8.190 8.472 -0.282 RESID 70 (R): N 115.070 115.070 121.490 -6.420 RESID 70 (R): HA 5.510 5.510 3.999 1.511 RESID 70 (R): C 175.220 175.220 174.379 0.841 RESID 70 (R): CA 55.150 55.150 53.751 1.399 RESID 70 (R): CB 32.780 32.780 34.749 -1.969 RESID 70 (R): H 8.160 8.160 8.490 -0.330 RESID 71 (Y): N 118.750 118.750 120.150 -1.400 RESID 71 (Y): CA 56.120 56.120 56.942 -0.822 RESID 71 (Y): H 9.220 9.220 8.507 0.713 RESID 72 (Q): HA 4.420 4.420 4.721 -0.301 RESID 72 (Q): CA 54.850 54.850 54.811 0.039 RESID 72 (Q): CB 30.990 30.990 31.686 -0.696 RESID 73 (F): HA 5.830 5.830 4.608 1.222 RESID 73 (F): C 177.280 177.280 175.488 1.792 RESID 73 (F): CA 53.680 53.680 58.210 -4.530 RESID 73 (F): CB 39.800 39.800 40.521 -0.721 RESID 74 (G): N 108.520 108.520 109.877 -1.357 RESID 74 (G): CA 47.480 47.480 44.630 2.850 RESID 74 (G): H 9.350 9.350 7.761 1.589 RESID 75 (L): HA 5.370 5.370 4.974 0.396 RESID 75 (L): C 174.270 174.270 174.757 -0.487 RESID 75 (L): CA 53.790 53.790 54.785 -0.995 RESID 75 (L): CB 46.860 46.860 46.127 0.733 RESID 76 (F): N 135.230 135.230 125.580 9.650 RESID 76 (F): HA 4.340 4.340 5.031 -0.691 RESID 76 (F): C 174.690 174.690 173.638 1.052 RESID 76 (F): CA 56.900 56.900 55.626 1.274 RESID 76 (F): H 9.840 9.840 8.300 1.540 RESID 77 (D): N 125.580 125.580 127.644 -2.064 RESID 77 (D): HA 4.330 4.330 4.398 -0.068 RESID 77 (D): C 178.310 178.310 176.002 2.308 RESID 77 (D): CA 52.750 52.750 52.139 0.611 RESID 77 (D): CB 42.460 42.460 43.725 -1.265 RESID 77 (D): H 7.940 7.940 8.349 -0.409 RESID 78 (K): N 116.610 116.610 115.739 0.871 RESID 78 (K): HA 4.090 4.090 3.929 0.161 RESID 78 (K): C 176.910 176.910 177.564 -0.654 RESID 78 (K): CA 57.580 57.580 58.096 -0.516 RESID 78 (K): CB 31.030 31.030 32.103 -1.073 RESID 78 (K): H 9.030 9.030 8.204 0.826 RESID 79 (E): N 120.510 120.510 118.054 2.456 RESID 79 (E): HA 4.260 4.260 4.241 0.019 RESID 79 (E): C 176.160 176.160 176.494 -0.334 RESID 79 (E): CA 55.330 55.330 56.236 -0.906 RESID 79 (E): CB 29.420 29.420 29.945 -0.524 RESID 79 (E): H 7.850 7.850 7.781 0.069 RESID 80 (G): N 109.610 109.610 107.808 1.802 RESID 80 (G): C 172.820 172.820 173.723 -0.903 RESID 80 (G): CA 45.380 45.380 45.473 -0.093 RESID 80 (G): H 7.800 7.800 8.037 -0.237 RESID 81 (N): N 117.680 117.680 118.172 -0.492 RESID 81 (N): HA 4.710 4.710 4.324 0.386 RESID 81 (N): C 174.110 174.110 175.285 -1.175 RESID 81 (N): CA 51.160 51.160 51.645 -0.485 RESID 81 (N): CB 40.160 40.160 39.485 0.675 RESID 81 (N): H 7.560 7.560 8.158 -0.598 RESID 82 (W): N 122.870 122.870 120.491 2.379 RESID 82 (W): HA 5.150 5.150 4.489 0.661 RESID 82 (W): C 177.480 177.480 176.039 1.441 RESID 82 (W): CA 57.260 57.260 57.961 -0.701 RESID 82 (W): H 8.480 8.480 7.778 0.702 RESID 83 (T): N 118.050 118.050 119.792 -1.742 RESID 83 (T): HA 4.820 4.820 4.732 0.088 RESID 83 (T): C 173.630 173.630 173.881 -0.251 RESID 83 (T): CA 60.470 60.470 61.292 -0.822 RESID 83 (T): CB 72.050 72.050 70.446 1.604 RESID 83 (T): H 9.280 9.280 8.732 0.548 RESID 84 (V): N 125.990 125.990 122.624 3.366 RESID 84 (V): HA 4.530 4.530 4.494 0.036 RESID 84 (V): C 175.440 175.440 175.045 0.395 RESID 84 (V): CA 64.280 64.280 62.172 2.107 RESID 84 (V): CB 31.630 31.630 31.674 -0.044 RESID 84 (V): H 9.100 9.100 8.384 0.716 RESID 85 (V): N 124.640 124.640 128.485 -3.845 RESID 85 (V): HA 4.970 4.970 4.624 0.346 RESID 85 (V): CA 58.050 58.050 59.497 -1.447 RESID 85 (V): CB 35.190 35.190 34.999 0.190 RESID 85 (V): H 7.430 7.430 8.368 -0.938 RESID 86 (P): HA 4.480 4.480 4.616 -0.136 RESID 86 (P): C 175.970 175.970 176.179 -0.209 RESID 86 (P): CA 62.920 62.920 62.757 0.163 RESID 86 (P): CB 31.930 31.930 32.054 -0.124 RESID 87 (I): N 123.980 123.980 121.574 2.406 RESID 87 (I): HA 3.920 3.920 3.095 0.825 RESID 87 (I): C 175.510 175.510 176.140 -0.630 RESID 87 (I): CA 60.120 60.120 59.511 0.609 RESID 87 (I): CB 37.550 37.550 38.116 -0.566 RESID 87 (I): H 8.500 8.500 8.008 0.492 RESID 88 (N): N 119.050 119.050 121.302 -2.252 RESID 88 (N): HA 4.360 4.360 4.515 -0.155 RESID 88 (N): CA 52.210 52.210 53.942 -1.732 RESID 88 (N): CB 37.740 37.740 39.080 -1.340 RESID 88 (N): H 8.390 8.390 7.849 0.541 RESID 90 (T): HA 3.800 3.800 3.914 -0.114 RESID 90 (T): C 175.860 175.860 175.884 -0.024 RESID 90 (T): CA 66.300 66.300 66.005 0.295 RESID 90 (T): CB 68.380 68.380 68.447 -0.067 RESID 91 (E): N 120.430 120.430 119.316 1.114 RESID 91 (E): HA 4.110 4.110 4.032 0.078 RESID 91 (E): C 179.320 179.320 178.614 0.706 RESID 91 (E): CA 59.460 59.460 59.206 0.254 RESID 91 (E): CB 29.040 29.040 28.805 0.235 RESID 91 (E): H 9.440 9.440 8.601 0.839 RESID 92 (V): N 119.810 119.810 119.803 0.007 RESID 92 (V): HA 3.620 3.620 3.878 -0.258 RESID 92 (V): C 177.270 177.270 178.349 -1.079 RESID 92 (V): CA 65.950 65.950 65.195 0.755 RESID 92 (V): CB 31.480 31.480 31.730 -0.250 RESID 92 (V): H 7.010 7.010 7.726 -0.716 RESID 93 (V): N 120.570 120.570 121.065 -0.495 RESID 93 (V): HA 3.290 3.290 3.482 -0.192 RESID 93 (V): C 177.970 177.970 177.409 0.561 RESID 93 (V): CA 67.350 67.350 66.601 0.749 RESID 93 (V): CB 31.460 31.460 31.692 -0.232 RESID 93 (V): H 7.720 7.720 7.526 0.194 RESID 94 (E): N 118.100 118.100 118.695 -0.595 RESID 94 (E): HA 4.110 4.110 4.315 -0.205 RESID 94 (E): C 179.420 179.420 179.193 0.227 RESID 94 (E): CA 59.650 59.650 59.261 0.389 RESID 94 (E): CB 29.390 29.390 29.243 0.147 RESID 94 (E): H 8.320 8.320 8.240 0.080 RESID 95 (R): N 120.330 120.330 120.385 -0.055 RESID 95 (R): HA 4.370 4.370 4.271 0.099 RESID 95 (R): C 179.510 179.510 178.792 0.718 RESID 95 (R): CA 57.540 57.540 58.348 -0.808 RESID 95 (R): CB 29.620 29.620 29.649 -0.029 RESID 95 (R): H 7.350 7.350 7.914 -0.564 RESID 96 (L): N 124.600 124.600 120.154 4.446 RESID 96 (L): HA 3.830 3.830 4.418 -0.588 RESID 96 (L): C 177.600 177.600 179.475 -1.875 RESID 96 (L): CA 59.290 59.290 57.558 1.732 RESID 96 (L): CB 39.600 39.600 41.260 -1.660 RESID 96 (L): H 8.600 8.600 7.719 0.881 RESID 97 (E): N 118.190 118.190 119.651 -1.461 RESID 97 (E): HA 3.740 3.740 3.938 -0.198 RESID 97 (E): C 177.630 177.630 178.943 -1.313 RESID 97 (E): CA 60.440 60.440 59.775 0.665 RESID 97 (E): CB 28.220 28.220 29.343 -1.123 RESID 97 (E): H 8.540 8.540 8.309 0.231 RESID 98 (Y): N 119.160 119.160 119.792 -0.632 RESID 98 (Y): HA 4.070 4.070 4.247 -0.177 RESID 98 (Y): C 179.010 179.010 177.323 1.687 RESID 98 (Y): CA 62.120 62.120 61.109 1.011 RESID 98 (Y): CB 38.790 38.790 38.453 0.337 RESID 98 (Y): H 8.380 8.380 7.674 0.706 RESID 99 (T): N 109.220 109.220 114.524 -5.304 RESID 99 (T): HA 4.310 4.310 3.686 0.624 RESID 99 (T): C 178.320 178.320 177.087 1.233 RESID 99 (T): CA 64.890 64.890 65.475 -0.585 RESID 99 (T): CB 69.810 69.810 68.546 1.264 RESID 99 (T): H 8.480 8.480 7.796 0.684 RESID 100 (L): N 128.250 128.250 123.371 4.879 RESID 100 (L): HA 3.540 3.540 4.028 -0.488 RESID 100 (L): C 177.870 177.870 178.463 -0.593 RESID 100 (L): CA 58.200 58.200 58.343 -0.143 RESID 100 (L): CB 41.460 41.460 40.896 0.564 RESID 100 (L): H 8.200 8.200 8.189 0.011 RESID 101 (R): N 118.550 118.550 119.026 -0.476 RESID 101 (R): HA 3.610 3.610 4.087 -0.477 RESID 101 (R): C 178.930 178.930 178.780 0.150 RESID 101 (R): CA 60.460 60.460 58.361 2.099 RESID 101 (R): CB 29.290 29.290 29.675 -0.386 RESID 101 (R): H 8.440 8.440 7.537 0.903 RESID 102 (E): N 119.760 119.760 119.522 0.238 RESID 102 (E): HA 3.920 3.920 4.047 -0.127 RESID 102 (E): C 178.360 178.360 178.810 -0.450 RESID 102 (E): CA 58.950 58.950 59.239 -0.289 RESID 102 (E): CB 30.020 30.020 28.919 1.101 RESID 102 (E): H 7.970 7.970 8.052 -0.082 RESID 103 (F): N 119.570 119.570 119.767 -0.197 RESID 103 (F): HA 3.920 3.920 4.193 -0.273 RESID 103 (F): C 175.350 175.350 177.038 -1.688 RESID 103 (F): CA 60.800 60.800 61.680 -0.880 RESID 103 (F): CB 39.540 39.540 39.660 -0.120 RESID 103 (F): H 7.630 7.630 8.059 -0.429 RESID 104 (H): N 119.160 119.160 119.141 0.019 RESID 104 (H): HA 3.030 3.030 4.358 -1.328 RESID 104 (H): C 175.460 175.460 177.486 -2.026 RESID 104 (H): CA 60.710 60.710 60.001 0.709 RESID 104 (H): CB 31.730 31.730 29.983 1.748 RESID 104 (H): H 8.800 8.800 7.949 0.851 RESID 105 (E): N 117.900 117.900 118.966 -1.066 RESID 105 (E): HA 3.440 3.440 3.936 -0.496 RESID 105 (E): C 177.990 177.990 178.730 -0.740 RESID 105 (E): CA 59.610 59.610 59.719 -0.109 RESID 105 (E): CB 29.300 29.300 29.744 -0.444 RESID 105 (E): H 7.890 7.890 7.971 -0.081 RESID 106 (K): N 117.260 117.260 118.449 -1.189 RESID 106 (K): HA 3.970 3.970 4.022 -0.052 RESID 106 (K): C 179.570 179.570 178.628 0.942 RESID 106 (K): CA 58.710 58.710 58.809 -0.099 RESID 106 (K): CB 32.780 32.780 32.157 0.623 RESID 106 (K): H 6.870 6.870 7.390 -0.520 RESID 107 (L): N 123.180 123.180 121.802 1.378 RESID 107 (L): HA 3.450 3.450 3.856 -0.406 RESID 107 (L): C 177.170 177.170 178.816 -1.646 RESID 107 (L): CA 57.340 57.340 57.342 -0.002 RESID 107 (L): CB 41.240 41.240 40.856 0.384 RESID 107 (L): H 8.020 8.020 7.744 0.276 RESID 108 (R): N 120.070 120.070 118.575 1.495 RESID 108 (R): HA 3.410 3.410 3.765 -0.355 RESID 108 (R): C 178.460 178.460 178.661 -0.201 RESID 108 (R): CA 59.640 59.640 59.368 0.272 RESID 108 (R): CB 29.210 29.210 29.326 -0.116 RESID 108 (R): H 8.680 8.680 7.535 1.145 RESID 109 (D): N 119.480 119.480 119.570 -0.090 RESID 109 (D): HA 4.310 4.310 4.305 0.005 RESID 109 (D): C 178.900 178.900 178.497 0.403 RESID 109 (D): CA 57.140 57.140 57.364 -0.224 RESID 109 (D): CB 39.870 39.870 40.635 -0.765 RESID 109 (D): H 7.890 7.890 7.495 0.395 RESID 110 (L): N 122.740 122.740 120.702 2.038 RESID 110 (L): HA 4.100 4.100 3.899 0.201 RESID 110 (L): C 179.830 179.830 178.458 1.372 RESID 110 (L): CA 57.680 57.680 58.027 -0.347 RESID 110 (L): CB 41.290 41.290 41.916 -0.625 RESID 110 (L): H 7.650 7.650 7.413 0.237 RESID 111 (L): N 122.170 122.170 118.705 3.465 RESID 111 (L): HA 3.830 3.830 3.770 0.060 RESID 111 (L): C 179.990 179.990 178.961 1.029 RESID 111 (L): CA 58.610 58.610 58.030 0.580 RESID 111 (L): CB 39.380 39.380 41.300 -1.920 RESID 111 (L): H 8.320 8.320 7.671 0.649 RESID 112 (I): N 122.490 122.490 118.635 3.855 RESID 112 (I): HA 3.970 3.970 3.618 0.352 RESID 112 (I): C 180.930 180.930 177.860 3.070 RESID 112 (I): CA 64.660 64.660 65.120 -0.460 RESID 112 (I): CB 37.320 37.320 37.593 -0.273 RESID 112 (I): H 8.790 8.790 8.061 0.729 RESID 113 (S): N 119.860 119.860 115.069 4.791 RESID 113 (S): HA 4.400 4.400 4.267 0.133 RESID 113 (S): C 174.520 174.520 175.652 -1.132 RESID 113 (S): CA 61.390 61.390 60.815 0.576 RESID 113 (S): CB 62.630 62.630 63.456 -0.826 RESID 113 (S): H 7.720 7.720 7.677 0.043 RESID 114 (M): N 121.890 121.890 115.856 6.034 RESID 114 (M): HA 4.530 4.530 4.645 -0.115 RESID 114 (M): C 173.850 173.850 175.669 -1.819 RESID 114 (M): CA 55.330 55.330 55.464 -0.134 RESID 114 (M): CB 34.040 34.040 33.606 0.434 RESID 114 (M): H 7.480 7.480 7.163 0.317 RESID 115 (E): N 114.160 114.160 116.078 -1.918 RESID 115 (E): HA 3.900 3.900 3.933 -0.033 RESID 115 (E): C 174.880 174.880 175.060 -0.180 RESID 115 (E): CA 57.270 57.270 57.050 0.220 RESID 115 (E): CB 26.510 26.510 27.342 -0.832 RESID 115 (E): H 8.110 8.110 7.846 0.264 RESID 116 (L): N 119.870 119.870 120.301 -0.431 RESID 116 (L): HA 4.660 4.660 4.484 0.176 RESID 116 (L): C 174.910 174.910 176.852 -1.942 RESID 116 (L): CA 53.100 53.100 53.472 -0.372 RESID 116 (L): CB 45.570 45.570 42.141 3.429 RESID 116 (L): H 7.970 7.970 8.010 -0.040 RESID 117 (A): N 123.730 123.730 129.354 -5.624 RESID 117 (A): HA 4.450 4.450 4.338 0.112 RESID 117 (A): C 174.870 174.870 175.648 -0.778 RESID 117 (A): CA 50.870 50.870 51.918 -1.048 RESID 117 (A): CB 20.700 20.700 20.410 0.291 RESID 117 (A): H 7.530 7.530 8.655 -1.125 RESID 118 (L): N 121.610 121.610 121.403 0.207 RESID 118 (L): HA 5.480 5.480 5.446 0.034 RESID 118 (L): C 175.560 175.560 175.815 -0.255 RESID 118 (L): CA 53.840 53.840 54.518 -0.678 RESID 118 (L): CB 43.490 43.490 45.946 -2.456 RESID 118 (L): H 8.250 8.250 8.264 -0.014 RESID 119 (E): N 127.300 127.300 123.827 3.473 RESID 119 (E): HA 5.120 5.120 4.962 0.158 RESID 119 (E): C 171.510 171.510 174.111 -2.601 RESID 119 (E): CA 52.970 52.970 53.777 -0.807 RESID 119 (E): CB 32.870 32.870 33.169 -0.299 RESID 119 (E): H 8.730 8.730 8.414 0.316 RESID 120 (P): HA 4.570 4.570 4.293 0.277 RESID 120 (P): C 176.420 176.420 176.981 -0.561 RESID 120 (P): CA 61.760 61.760 62.380 -0.620 RESID 120 (P): CB 32.390 32.390 32.218 0.172 RESID 121 (S): N 117.040 117.040 114.695 2.345 RESID 121 (S): HA 4.060 4.060 4.606 -0.546 RESID 121 (S): C 175.150 175.150 175.425 -0.275 RESID 121 (S): CA 59.230 59.230 57.357 1.873 RESID 121 (S): CB 62.970 62.970 65.264 -2.294 RESID 121 (S): H 8.690 8.690 8.154 0.536 RESID 122 (D): N 124.140 124.140 123.133 1.007 RESID 122 (D): HA 4.370 4.370 4.481 -0.111 RESID 122 (D): C 176.240 176.240 176.003 0.237 RESID 122 (D): CA 57.100 57.100 55.816 1.284 RESID 122 (D): CB 40.190 40.190 40.935 -0.745 RESID 122 (D): H 8.830 8.830 8.825 0.005 RESID 123 (D): N 115.720 115.720 118.876 -3.156 RESID 123 (D): HA 4.620 4.620 4.730 -0.110 RESID 123 (D): C 174.850 174.850 175.262 -0.412 RESID 123 (D): CA 52.790 52.790 53.793 -1.003 RESID 123 (D): CB 40.270 40.270 39.916 0.354 RESID 123 (D): H 8.210 8.210 8.360 -0.150 RESID 124 (F): N 122.440 122.440 121.650 0.790 RESID 124 (F): HA 5.030 5.030 4.519 0.511 RESID 124 (F): C 174.040 174.040 175.207 -1.167 RESID 124 (F): CA 56.040 56.040 57.916 -1.875 RESID 124 (F): CB 42.170 42.170 39.771 2.399 RESID 124 (F): H 8.060 8.060 7.508 0.552 RESID 125 (N): N 126.850 126.850 124.492 2.358 RESID 125 (N): HA 4.740 4.740 4.572 0.168 RESID 125 (N): C 175.070 175.070 174.385 0.685 RESID 125 (N): CA 53.430 53.430 53.209 0.221 RESID 125 (N): CB 39.730 39.730 39.335 0.395 RESID 125 (N): H 7.700 7.700 8.232 -0.532 RESID 126 (D): N 120.330 120.330 117.078 3.252 RESID 126 (D): HA 4.130 4.130 4.627 -0.497 RESID 126 (D): C 176.280 176.280 174.626 1.654 RESID 126 (D): CA 56.030 56.030 54.256 1.774 RESID 126 (D): CB 39.100 39.100 41.104 -2.004 RESID 126 (D): H 7.300 7.300 8.389 -1.089 RESID 127 (E): N 127.840 127.840 120.058 7.782 RESID 127 (E): HA 4.360 4.360 4.506 -0.146 RESID 127 (E): CA 55.470 55.470 53.427 2.043 RESID 127 (E): H 8.320 8.320 7.841 0.479 RESID 128 (P): HA 4.670 4.670 4.457 0.213 RESID 128 (P): C 176.010 176.010 176.593 -0.583 RESID 128 (P): CA 63.630 63.630 62.448 1.182 RESID 128 (P): CB 31.940 31.940 32.369 -0.429 RESID 129 (V): N 122.940 122.940 115.360 7.580 RESID 129 (V): HA 3.990 3.990 3.851 0.139 RESID 129 (V): C 173.650 173.650 176.008 -2.358 RESID 129 (V): CA 60.980 60.980 62.541 -1.561 RESID 129 (V): CB 32.130 32.130 31.841 0.289 RESID 129 (V): H 7.990 7.990 8.043 -0.053 RESID 130 (K): N 124.620 124.620 125.828 -1.208 RESID 130 (K): HA 4.510 4.510 4.162 0.348 RESID 130 (K): C 174.900 174.900 176.141 -1.241 RESID 130 (K): CA 53.150 53.150 56.164 -3.014 RESID 130 (K): CB 34.510 34.510 31.439 3.071 RESID 130 (K): H 8.240 8.240 8.508 -0.268 RESID 131 (L): HA 3.800 3.800 4.187 -0.387 RESID 131 (L): C 178.400 178.400 178.103 0.297 RESID 131 (L): CA 56.050 56.050 56.744 -0.694 RESID 131 (L): CB 40.800 40.800 41.957 -1.157 RESID 132 (S): N 115.550 115.550 114.734 0.816 RESID 132 (S): HA 4.610 4.610 4.488 0.122 RESID 132 (S): C 172.970 172.970 173.807 -0.837 RESID 132 (S): CA 58.620 58.620 57.755 0.865 RESID 132 (S): CB 63.310 63.310 61.820 1.490 RESID 132 (S): H 9.070 9.070 8.026 1.044 N HA C CA CB H RESID 3 (L): 3.620 0.146 -1.447 -0.189 -1.028 0.440 RESID 4 (P): ----- 0.028 ----- 0.717 0.180 ----- RESID 5 (S): ----- 0.254 0.254 0.430 0.003 ----- RESID 6 (G): 2.322 ----- -1.180 -0.466 ----- 0.964 RESID 7 (H): -2.056 -0.293 ----- 2.667 -0.041 -0.592 RESID 8 (P): ----- 0.249 1.066 -0.115 -0.770 ----- RESID 9 (K): 1.426 0.030 -0.446 1.258 ----- 0.288 RESID 10 (S): -2.357 -0.235 0.017 -0.316 ----- 0.679 RESID 11 (R): 0.272 -0.009 -0.773 -0.228 0.493 -1.306 RESID 12 (L): 0.613 -0.271 -0.399 -1.762 -1.929 -0.392 RESID 13 (I): -1.561 -0.088 0.308 0.142 -0.522 0.568 RESID 14 (K): 3.076 -0.014 0.983 1.177 -0.003 -0.146 RESID 15 (K): 0.713 0.143 0.396 -0.446 -0.466 0.240 RESID 16 (F): -1.190 0.588 2.989 -3.171 0.737 0.514 RESID 17 (T): 4.241 0.454 -0.496 0.589 0.579 1.228 RESID 18 (A): -0.935 0.159 0.269 -0.350 -0.093 -0.415 RESID 19 (L): -0.884 -0.049 0.784 2.443 0.516 -0.177 RESID 20 (G): -2.770 ----- ----- -0.671 ----- 0.472 RESID 21 (P): ----- 0.617 -1.311 0.891 -3.373 ----- RESID 22 (Y): 2.701 0.880 -0.431 -1.316 3.845 -0.460 RESID 23 (I): -3.856 0.056 -2.294 -0.048 0.197 0.483 RESID 24 (R): -1.324 ----- 0.736 -4.501 ----- -0.859 RESID 25 (E): 2.338 -0.199 0.368 3.701 -0.656 0.623 RESID 26 (G): 3.930 ----- -0.007 0.845 ----- 0.023 RESID 27 (Q): -1.496 -0.080 -0.735 -0.750 0.277 -0.789 RESID 28 (C): -1.910 -0.083 -1.461 0.552 -0.933 -0.277 RESID 29 (E): 3.446 0.476 -1.439 -1.738 0.087 -0.391 RESID 31 (N): ----- -0.063 ----- -1.109 -0.195 ----- RESID 32 (R): ----- 0.887 ----- 0.440 1.049 ----- RESID 34 (F): ----- 0.805 -1.553 0.405 1.589 ----- RESID 35 (F): 4.923 0.362 -1.107 -0.158 1.600 0.455 RESID 36 (D): 0.340 -0.095 ----- 1.017 -0.231 0.812 RESID 37 (C): ----- -0.601 -0.984 -0.055 -0.878 ----- RESID 38 (L): 4.780 -0.376 -1.190 -1.646 -2.914 -0.416 RESID 39 (A): -2.139 -0.086 1.251 1.904 0.896 -0.784 RESID 40 (V): -1.174 0.177 -0.573 0.549 1.180 0.802 RESID 41 (C): ----- -0.818 -1.161 0.931 -1.582 ----- RESID 42 (V): 2.093 -0.434 0.257 1.304 0.417 -0.188 RESID 43 (N): 0.353 0.381 1.614 -1.563 1.333 -0.531 RESID 44 (V): -3.282 -0.116 0.826 1.521 -2.848 0.196 RESID 45 (K): -0.219 -0.043 ----- 1.112 -0.837 -0.331 RESID 46 (P): ----- -0.040 -1.399 0.553 -0.324 ----- RESID 47 (A): 3.321 0.189 -1.966 -0.953 -0.854 -0.024 RESID 48 (P): ----- -0.535 0.046 1.110 -0.050 ----- RESID 49 (E): 0.249 0.256 -0.374 -0.279 0.174 0.570 RESID 50 (K): 2.834 0.292 -1.728 -1.990 0.116 0.907 RESID 51 (R): 0.065 -0.067 0.555 2.084 -0.688 -0.304 RESID 52 (E): 0.591 0.831 -0.132 -0.996 ----- 0.503 RESID 53 (F): -0.618 0.524 -0.039 0.928 2.305 1.194 RESID 54 (W): 3.236 1.159 1.901 -1.125 1.002 0.755 RESID 55 (G): 0.262 ----- ----- 2.089 ----- 1.234 RESID 57 (W): ----- 0.364 ----- 3.103 ----- ----- RESID 58 (M): -0.189 -0.508 ----- 1.168 0.616 1.546 RESID 59 (E): ----- 0.903 1.005 -0.161 ----- ----- RESID 60 (L): 7.473 1.162 1.317 -1.060 2.109 1.463 RESID 61 (E): 2.149 0.539 -0.449 -0.022 0.321 0.411 RESID 62 (A): 0.718 -0.222 -1.186 -0.110 2.265 0.427 RESID 63 (Q): 0.091 0.324 -1.459 -0.296 -1.019 0.183 RESID 64 (E): 1.551 -0.419 0.340 2.202 -0.426 0.292 RESID 65 (K): -0.173 0.267 1.122 -0.851 0.853 0.913 RESID 66 (R): -2.653 0.751 -0.607 -2.122 -1.563 -0.065 RESID 67 (F): 2.770 0.869 1.792 -1.171 -2.194 0.302 RESID 68 (T): -4.989 1.124 2.484 -1.752 -0.538 0.766 RESID 69 (Y): -4.800 1.196 0.570 -0.701 4.252 -0.282 RESID 70 (R): -6.420 1.511 0.841 1.399 -1.969 -0.330 RESID 71 (Y): -1.400 ----- ----- -0.822 ----- 0.713 RESID 72 (Q): ----- -0.301 ----- 0.039 -0.696 ----- RESID 73 (F): ----- 1.222 1.792 -4.530 -0.721 ----- RESID 74 (G): -1.357 ----- ----- 2.850 ----- 1.589 RESID 75 (L): ----- 0.396 -0.487 -0.995 0.733 ----- RESID 76 (F): 9.650 -0.691 1.052 1.274 ----- 1.540 RESID 77 (D): -2.064 -0.068 2.308 0.611 -1.265 -0.409 RESID 78 (K): 0.871 0.161 -0.654 -0.516 -1.073 0.826 RESID 79 (E): 2.456 0.019 -0.334 -0.906 -0.524 0.069 RESID 80 (G): 1.802 ----- -0.903 -0.093 ----- -0.237 RESID 81 (N): -0.492 0.386 -1.175 -0.485 0.675 -0.598 RESID 82 (W): 2.379 0.661 1.441 -0.701 ----- 0.702 RESID 83 (T): -1.742 0.088 -0.251 -0.822 1.604 0.548 RESID 84 (V): 3.366 0.036 0.395 2.107 -0.044 0.716 RESID 85 (V): -3.845 0.346 ----- -1.447 0.190 -0.938 RESID 86 (P): ----- -0.136 -0.209 0.163 -0.124 ----- RESID 87 (I): 2.406 0.825 -0.630 0.609 -0.566 0.492 RESID 88 (N): -2.252 -0.155 ----- -1.732 -1.340 0.541 RESID 90 (T): ----- -0.114 -0.024 0.295 -0.067 ----- RESID 91 (E): 1.114 0.078 0.706 0.254 0.235 0.839 RESID 92 (V): 0.007 -0.258 -1.079 0.755 -0.250 -0.716 RESID 93 (V): -0.495 -0.192 0.561 0.749 -0.232 0.194 RESID 94 (E): -0.595 -0.205 0.227 0.389 0.147 0.080 RESID 95 (R): -0.055 0.099 0.718 -0.808 -0.029 -0.564 RESID 96 (L): 4.446 -0.588 -1.875 1.732 -1.660 0.881 RESID 97 (E): -1.461 -0.198 -1.313 0.665 -1.123 0.231 RESID 98 (Y): -0.632 -0.177 1.687 1.011 0.337 0.706 RESID 99 (T): -5.304 0.624 1.233 -0.585 1.264 0.684 RESID 100 (L): 4.879 -0.488 -0.593 -0.143 0.564 0.011 RESID 101 (R): -0.476 -0.477 0.150 2.099 -0.386 0.903 RESID 102 (E): 0.238 -0.127 -0.450 -0.289 1.101 -0.082 RESID 103 (F): -0.197 -0.273 -1.688 -0.880 -0.120 -0.429 RESID 104 (H): 0.019 -1.328 -2.026 0.709 1.748 0.851 RESID 105 (E): -1.066 -0.496 -0.740 -0.109 -0.444 -0.081 RESID 106 (K): -1.189 -0.052 0.942 -0.099 0.623 -0.520 RESID 107 (L): 1.378 -0.406 -1.646 -0.002 0.384 0.276 RESID 108 (R): 1.495 -0.355 -0.201 0.272 -0.116 1.145 RESID 109 (D): -0.090 0.005 0.403 -0.224 -0.765 0.395 RESID 110 (L): 2.038 0.201 1.372 -0.347 -0.625 0.237 RESID 111 (L): 3.465 0.060 1.029 0.580 -1.920 0.649 RESID 112 (I): 3.855 0.352 3.070 -0.460 -0.273 0.729 RESID 113 (S): 4.791 0.133 -1.132 0.576 -0.826 0.043 RESID 114 (M): 6.034 -0.115 -1.819 -0.134 0.434 0.317 RESID 115 (E): -1.918 -0.033 -0.180 0.220 -0.832 0.264 RESID 116 (L): -0.431 0.176 -1.942 -0.372 3.429 -0.040 RESID 117 (A): -5.624 0.112 -0.778 -1.048 0.291 -1.125 RESID 118 (L): 0.207 0.034 -0.255 -0.678 -2.456 -0.014 RESID 119 (E): 3.473 0.158 -2.601 -0.807 -0.299 0.316 RESID 120 (P): ----- 0.277 -0.561 -0.620 0.172 ----- RESID 121 (S): 2.345 -0.546 -0.275 1.873 -2.294 0.536 RESID 122 (D): 1.007 -0.111 0.237 1.284 -0.745 0.005 RESID 123 (D): -3.156 -0.110 -0.412 -1.003 0.354 -0.150 RESID 124 (F): 0.790 0.511 -1.167 -1.875 2.399 0.552 RESID 125 (N): 2.358 0.168 0.685 0.221 0.395 -0.532 RESID 126 (D): 3.252 -0.497 1.654 1.774 -2.004 -1.089 RESID 127 (E): 7.782 -0.146 ----- 2.043 ----- 0.479 RESID 128 (P): ----- 0.213 -0.583 1.182 -0.429 ----- RESID 129 (V): 7.580 0.139 -2.358 -1.561 0.289 -0.053 RESID 130 (K): -1.208 0.348 -1.241 -3.014 3.071 -0.268 RESID 131 (L): ----- -0.387 0.297 -0.694 -1.157 ----- RESID 132 (S): 0.816 0.122 -0.837 0.865 1.490 1.044 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 106 Average Difference: -0.676 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 131 Average Difference: -0.122 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 111 Average Difference: 0.140 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 127 Average Difference: -0.028 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 111 Average Difference: 0.031 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 106 Average Difference: -0.225 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 111.222 7.058 RESID 2 (T): HA 4.550 4.550 4.998 -0.448 RESID 2 (T): C 174.150 174.150 174.275 -0.125 RESID 2 (T): CA 61.600 61.600 60.381 1.219 RESID 2 (T): CB 69.970 69.970 71.824 -1.854 RESID 2 (T): H 8.470 8.470 7.537 0.933 RESID 3 (L): N 125.130 125.130 121.254 3.876 RESID 3 (L): HA 4.660 4.660 4.633 0.027 RESID 3 (L): C 176.690 176.690 177.697 -1.007 RESID 3 (L): CA 53.540 53.540 53.332 0.208 RESID 3 (L): CB 40.050 40.050 41.042 -0.992 RESID 3 (L): H 8.580 8.580 8.248 0.332 RESID 4 (P): HA 4.360 4.360 4.364 -0.004 RESID 4 (P): CA 65.470 65.470 64.426 1.044 RESID 4 (P): CB 31.890 31.890 31.689 0.201 RESID 5 (S): HA 4.580 4.580 4.332 0.248 RESID 5 (S): C 175.510 175.510 175.481 0.029 RESID 5 (S): CA 59.410 59.410 59.280 0.130 RESID 5 (S): CB 63.110 63.110 63.090 0.020 RESID 6 (G): N 112.010 112.010 109.260 2.750 RESID 6 (G): C 173.300 173.300 174.211 -0.911 RESID 6 (G): CA 44.530 44.530 45.137 -0.607 RESID 6 (G): H 8.620 8.620 7.674 0.946 RESID 7 (H): N 119.440 119.440 122.190 -2.750 RESID 7 (H): HA 4.680 4.680 4.875 -0.195 RESID 7 (H): CA 56.340 56.340 54.263 2.077 RESID 7 (H): CB 31.030 31.030 30.138 0.892 RESID 7 (H): H 7.170 7.170 7.838 -0.668 RESID 8 (P): HA 4.790 4.790 4.556 0.234 RESID 8 (P): C 178.140 178.140 176.967 1.173 RESID 8 (P): CA 62.850 62.850 63.124 -0.274 RESID 8 (P): CB 31.980 31.980 33.002 -1.022 RESID 9 (K): N 127.570 127.570 126.546 1.024 RESID 9 (K): HA 4.170 4.170 4.226 -0.056 RESID 9 (K): C 178.050 178.050 178.471 -0.421 RESID 9 (K): CA 60.830 60.830 60.170 0.660 RESID 9 (K): H 9.000 9.000 8.610 0.390 RESID 10 (S): N 113.610 113.610 114.683 -1.073 RESID 10 (S): HA 4.120 4.120 4.115 0.005 RESID 10 (S): C 176.750 176.750 176.437 0.313 RESID 10 (S): CA 61.050 61.050 62.389 -1.339 RESID 10 (S): H 9.170 9.170 8.175 0.995 RESID 11 (R): N 122.220 122.220 121.367 0.853 RESID 11 (R): HA 4.150 4.150 4.113 0.037 RESID 11 (R): C 177.890 177.890 178.324 -0.434 RESID 11 (R): CA 58.280 58.280 58.950 -0.670 RESID 11 (R): CB 30.010 30.010 29.678 0.332 RESID 11 (R): H 7.100 7.100 8.097 -0.997 RESID 12 (L): N 121.360 121.360 121.007 0.353 RESID 12 (L): HA 3.570 3.570 3.754 -0.184 RESID 12 (L): C 177.890 177.890 178.736 -0.846 RESID 12 (L): CA 56.000 56.000 57.968 -1.968 RESID 12 (L): CB 39.440 39.440 41.151 -1.711 RESID 12 (L): H 7.220 7.220 7.858 -0.638 RESID 13 (I): N 118.920 118.920 120.117 -1.197 RESID 13 (I): HA 3.770 3.770 3.810 -0.040 RESID 13 (I): C 179.060 179.060 178.756 0.304 RESID 13 (I): CA 65.130 65.130 64.901 0.229 RESID 13 (I): CB 36.430 36.430 36.864 -0.434 RESID 13 (I): H 8.590 8.590 8.561 0.029 RESID 14 (K): N 121.950 121.950 118.734 3.216 RESID 14 (K): HA 4.130 4.130 4.111 0.019 RESID 14 (K): C 179.810 179.810 178.889 0.921 RESID 14 (K): CA 60.060 60.060 58.693 1.367 RESID 14 (K): CB 32.080 32.080 32.125 -0.045 RESID 14 (K): H 7.730 7.730 7.953 -0.223 RESID 15 (K): N 119.750 119.750 118.929 0.821 RESID 15 (K): HA 4.120 4.120 3.997 0.123 RESID 15 (K): C 179.700 179.700 179.302 0.398 RESID 15 (K): CA 58.730 58.730 59.085 -0.355 RESID 15 (K): CB 31.950 31.950 32.448 -0.498 RESID 15 (K): H 7.800 7.800 7.789 0.011 RESID 16 (F): N 117.660 117.660 118.448 -0.788 RESID 16 (F): HA 4.760 4.760 4.192 0.568 RESID 16 (F): C 180.960 180.960 177.959 3.001 RESID 16 (F): CA 56.640 56.640 59.920 -3.280 RESID 16 (F): CB 38.800 38.800 37.862 0.938 RESID 16 (F): H 9.130 9.130 8.545 0.585 RESID 17 (T): N 120.130 120.130 116.480 3.650 RESID 17 (T): HA 4.370 4.370 4.038 0.332 RESID 17 (T): C 175.550 175.550 175.992 -0.442 RESID 17 (T): CA 66.840 66.840 65.756 1.084 RESID 17 (T): CB 68.920 68.920 68.104 0.816 RESID 17 (T): H 8.940 8.940 7.634 1.306 RESID 18 (A): N 122.170 122.170 122.625 -0.455 RESID 18 (A): HA 4.380 4.380 4.203 0.177 RESID 18 (A): C 178.110 178.110 177.648 0.462 RESID 18 (A): CA 53.390 53.390 53.704 -0.314 RESID 18 (A): CB 18.300 18.300 18.343 -0.043 RESID 18 (A): H 7.310 7.310 7.871 -0.561 RESID 19 (L): N 116.080 116.080 116.136 -0.056 RESID 19 (L): HA 4.370 4.370 4.439 -0.069 RESID 19 (L): C 176.620 176.620 176.179 0.441 RESID 19 (L): CA 56.630 56.630 53.992 2.638 RESID 19 (L): CB 42.420 42.420 41.937 0.483 RESID 19 (L): H 7.580 7.580 7.790 -0.210 RESID 20 (G): N 103.280 103.280 106.954 -3.674 RESID 20 (G): CA 44.060 44.060 44.870 -0.810 RESID 20 (G): H 7.650 7.650 7.199 0.451 RESID 21 (P): HA 4.870 4.870 4.334 0.536 RESID 21 (P): C 174.850 174.850 176.180 -1.330 RESID 21 (P): CA 63.140 63.140 62.331 0.809 RESID 21 (P): CB 28.900 28.900 32.344 -3.444 RESID 22 (Y): N 120.690 120.690 117.487 3.203 RESID 22 (Y): HA 5.180 5.180 4.312 0.868 RESID 22 (Y): C 176.340 176.340 177.074 -0.734 RESID 22 (Y): CA 57.780 57.780 59.293 -1.513 RESID 22 (Y): CB 41.500 41.500 37.880 3.620 RESID 22 (Y): H 7.680 7.680 8.235 -0.555 RESID 23 (I): N 119.130 119.130 124.971 -5.841 RESID 23 (I): HA 4.120 4.120 4.101 0.019 RESID 23 (I): C 174.210 174.210 176.641 -2.431 RESID 23 (I): CA 61.830 61.830 61.767 0.063 RESID 23 (I): CB 38.500 38.500 38.292 0.208 RESID 23 (I): H 8.860 8.860 8.340 0.520 RESID 24 (R): N 126.540 126.540 129.238 -2.698 RESID 24 (R): C 177.290 177.290 175.436 1.854 RESID 24 (R): CA 52.090 52.090 56.233 -4.143 RESID 24 (R): H 8.100 8.100 9.080 -0.980 RESID 25 (E): N 126.990 126.990 123.984 3.006 RESID 25 (E): HA 4.100 4.100 4.612 -0.512 RESID 25 (E): C 176.780 176.780 176.360 0.420 RESID 25 (E): CA 60.860 60.860 56.088 4.772 RESID 25 (E): CB 29.650 29.650 30.445 -0.795 RESID 25 (E): H 9.400 9.400 8.144 1.256 RESID 26 (G): N 109.830 109.830 112.751 -2.921 RESID 26 (G): C 174.380 174.380 174.777 -0.397 RESID 26 (G): CA 45.520 45.520 44.833 0.688 RESID 26 (G): H 8.070 8.070 8.157 -0.087 RESID 27 (Q): N 117.670 117.670 121.642 -3.972 RESID 27 (Q): HA 4.310 4.310 4.074 0.236 RESID 27 (Q): C 175.350 175.350 176.807 -1.457 RESID 27 (Q): CA 55.320 55.320 57.749 -2.429 RESID 27 (Q): CB 29.340 29.340 28.335 1.005 RESID 27 (Q): H 7.690 7.690 8.661 -0.971 RESID 28 (C): N 119.770 119.770 115.769 4.001 RESID 28 (C): HA 4.540 4.540 4.220 0.320 RESID 28 (C): C 173.480 173.480 175.106 -1.626 RESID 28 (C): CA 58.810 58.810 60.601 -1.791 RESID 28 (C): CB 27.070 27.070 27.633 -0.563 RESID 28 (C): H 7.510 7.510 8.047 -0.537 RESID 29 (E): N 124.370 124.370 119.846 4.524 RESID 29 (E): HA 4.540 4.540 4.186 0.354 RESID 29 (E): C 174.810 174.810 175.512 -0.702 RESID 29 (E): CA 55.560 55.560 56.605 -1.045 RESID 29 (E): CB 30.030 30.030 29.771 0.259 RESID 29 (E): H 7.840 7.840 7.760 0.080 RESID 31 (N): HA 4.580 4.580 4.604 -0.024 RESID 31 (N): CA 53.450 53.450 53.764 -0.314 RESID 31 (N): CB 39.200 39.200 40.002 -0.802 RESID 32 (R): HA 5.510 5.510 4.586 0.924 RESID 32 (R): CA 55.050 55.050 55.097 -0.047 RESID 32 (R): CB 33.480 33.480 31.019 2.461 RESID 34 (F): HA 5.240 5.240 5.238 0.002 RESID 34 (F): C 172.210 172.210 173.840 -1.630 RESID 34 (F): CA 57.690 57.690 56.218 1.472 RESID 34 (F): CB 44.100 44.100 41.803 2.297 RESID 35 (F): N 125.800 125.800 125.963 -0.163 RESID 35 (F): HA 5.170 5.170 4.638 0.532 RESID 35 (F): C 173.110 173.110 173.752 -0.642 RESID 35 (F): CA 54.860 54.860 54.499 0.361 RESID 35 (F): CB 43.250 43.250 41.366 1.884 RESID 35 (F): H 8.660 8.660 7.427 1.233 RESID 36 (D): N 120.960 120.960 121.257 -0.297 RESID 36 (D): HA 4.580 4.580 4.416 0.164 RESID 36 (D): CA 54.160 54.160 52.135 2.026 RESID 36 (D): CB 41.030 41.030 39.895 1.135 RESID 36 (D): H 9.370 9.370 8.386 0.984 RESID 37 (C): HA 3.990 3.990 4.662 -0.672 RESID 37 (C): C 173.460 173.460 174.230 -0.770 RESID 37 (C): CA 57.610 57.610 57.389 0.221 RESID 37 (C): CB 27.170 27.170 29.621 -2.451 RESID 38 (L): N 131.890 131.890 126.036 5.854 RESID 38 (L): HA 4.210 4.210 4.922 -0.712 RESID 38 (L): C 175.570 175.570 177.059 -1.489 RESID 38 (L): CA 53.530 53.530 55.601 -2.071 RESID 38 (L): CB 37.270 37.270 42.789 -5.519 RESID 38 (L): H 8.430 8.430 8.727 -0.297 RESID 39 (A): N 127.100 127.100 128.954 -1.854 RESID 39 (A): HA 4.340 4.340 4.611 -0.271 RESID 39 (A): C 178.500 178.500 176.230 2.270 RESID 39 (A): CA 55.380 55.380 52.897 2.483 RESID 39 (A): CB 21.110 21.110 20.596 0.514 RESID 39 (A): H 7.960 7.960 8.709 -0.749 RESID 40 (V): N 116.260 116.260 118.255 -1.995 RESID 40 (V): HA 4.620 4.620 4.401 0.219 RESID 40 (V): C 173.990 173.990 175.115 -1.125 RESID 40 (V): CA 60.940 60.940 60.749 0.191 RESID 40 (V): CB 36.480 36.480 35.483 0.998 RESID 40 (V): H 8.590 8.590 8.004 0.586 RESID 41 (C): HA 3.880 3.880 4.745 -0.865 RESID 41 (C): C 174.640 174.640 176.579 -1.939 RESID 41 (C): CA 59.280 59.280 60.182 -0.902 RESID 41 (C): CB 26.700 26.700 27.601 -0.901 RESID 42 (V): N 131.320 131.320 126.597 4.723 RESID 42 (V): HA 3.480 3.480 3.660 -0.180 RESID 42 (V): C 176.270 176.270 175.924 0.346 RESID 42 (V): CA 65.390 65.390 65.473 -0.083 RESID 42 (V): CB 31.840 31.840 31.727 0.113 RESID 42 (V): H 8.610 8.610 8.730 -0.120 RESID 43 (N): N 116.070 116.070 114.924 1.146 RESID 43 (N): HA 4.790 4.790 4.863 -0.073 RESID 43 (N): C 175.160 175.160 173.562 1.598 RESID 43 (N): CA 52.690 52.690 52.572 0.118 RESID 43 (N): CB 39.940 39.940 41.139 -1.198 RESID 43 (N): H 7.280 7.280 7.584 -0.304 RESID 44 (V): N 121.350 121.350 119.623 1.727 RESID 44 (V): HA 4.120 4.120 4.150 -0.030 RESID 44 (V): C 175.460 175.460 176.447 -0.987 RESID 44 (V): CA 61.930 61.930 62.421 -0.491 RESID 44 (V): CB 31.630 31.630 32.773 -1.143 RESID 44 (V): H 8.520 8.520 8.339 0.181 RESID 45 (K): N 123.190 123.190 119.536 3.654 RESID 45 (K): HA 4.210 4.210 4.292 -0.082 RESID 45 (K): CA 59.080 59.080 57.545 1.535 RESID 45 (K): CB 30.500 30.500 29.780 0.720 RESID 45 (K): H 8.100 8.100 8.134 -0.034 RESID 46 (P): HA 4.370 4.370 4.438 -0.068 RESID 46 (P): C 174.380 174.380 175.974 -1.594 RESID 46 (P): CA 63.060 63.060 62.349 0.712 RESID 46 (P): CB 31.660 31.660 32.185 -0.525 RESID 47 (A): N 124.500 124.500 122.606 1.894 RESID 47 (A): HA 4.470 4.470 4.239 0.231 RESID 47 (A): C 176.130 176.130 177.984 -1.854 RESID 47 (A): CA 50.740 50.740 52.067 -1.327 RESID 47 (A): CB 17.300 17.300 18.147 -0.847 RESID 47 (A): H 8.300 8.300 8.457 -0.157 RESID 48 (P): HA 3.810 3.810 4.275 -0.465 RESID 48 (P): C 178.270 178.270 176.765 1.505 RESID 48 (P): CA 66.150 66.150 64.672 1.478 RESID 48 (P): CB 31.990 31.990 32.259 -0.269 RESID 49 (E): N 116.300 116.300 114.371 1.929 RESID 49 (E): HA 4.290 4.290 4.163 0.127 RESID 49 (E): C 176.550 176.550 177.242 -0.692 RESID 49 (E): CA 58.120 58.120 57.506 0.614 RESID 49 (E): CB 28.290 28.290 28.566 -0.276 RESID 49 (E): H 9.390 9.390 8.696 0.694 RESID 50 (K): N 120.030 120.030 117.464 2.566 RESID 50 (K): HA 4.460 4.460 4.296 0.164 RESID 50 (K): C 175.070 175.070 176.035 -0.965 RESID 50 (K): CA 54.670 54.670 56.206 -1.536 RESID 50 (K): CB 33.170 33.170 34.080 -0.910 RESID 50 (K): H 8.350 8.350 7.432 0.918 RESID 51 (R): N 119.720 119.720 120.575 -0.855 RESID 51 (R): HA 4.300 4.300 4.225 0.075 RESID 51 (R): C 174.530 174.530 174.240 0.290 RESID 51 (R): CA 56.690 56.690 55.350 1.340 RESID 51 (R): CB 32.000 32.000 31.983 0.017 RESID 51 (R): H 7.220 7.220 7.311 -0.091 RESID 52 (E): N 119.700 119.700 117.980 1.720 RESID 52 (E): HA 4.690 4.690 4.030 0.660 RESID 52 (E): C 175.260 175.260 174.521 0.739 RESID 52 (E): CA 54.730 54.730 53.614 1.116 RESID 52 (E): H 8.690 8.690 7.991 0.699 RESID 53 (F): N 116.950 116.950 117.552 -0.602 RESID 53 (F): HA 5.160 5.160 4.905 0.255 RESID 53 (F): C 174.970 174.970 175.080 -0.110 RESID 53 (F): CA 56.960 56.960 55.842 1.118 RESID 53 (F): CB 44.210 44.210 41.744 2.466 RESID 53 (F): H 8.590 8.590 7.705 0.885 RESID 54 (W): N 123.100 123.100 120.909 2.191 RESID 54 (W): HA 5.900 5.900 4.843 1.057 RESID 54 (W): C 177.820 177.820 176.654 1.166 RESID 54 (W): CA 56.240 56.240 57.493 -1.253 RESID 54 (W): CB 31.870 31.870 31.321 0.549 RESID 54 (W): H 9.520 9.520 8.190 1.330 RESID 55 (G): N 110.840 110.840 107.348 3.492 RESID 55 (G): CA 47.240 47.240 45.456 1.784 RESID 55 (G): H 9.550 9.550 8.680 0.870 RESID 57 (W): HA 5.210 5.210 4.175 1.035 RESID 57 (W): CA 57.700 57.700 55.674 2.026 RESID 58 (M): N 122.630 122.630 124.376 -1.746 RESID 58 (M): HA 4.370 4.370 4.769 -0.399 RESID 58 (M): CA 55.230 55.230 54.916 0.314 RESID 58 (M): CB 35.910 35.910 33.981 1.929 RESID 58 (M): H 9.680 9.680 7.563 2.117 RESID 59 (E): HA 5.430 5.430 5.370 0.060 RESID 59 (E): C 175.570 175.570 175.085 0.485 RESID 59 (E): CA 54.260 54.260 54.148 0.112 RESID 60 (L): N 126.920 126.920 118.173 8.747 RESID 60 (L): HA 6.060 6.060 4.844 1.216 RESID 60 (L): C 176.470 176.470 174.893 1.577 RESID 60 (L): CA 52.610 52.610 52.947 -0.337 RESID 60 (L): CB 47.480 47.480 45.011 2.469 RESID 60 (L): H 9.610 9.610 7.609 2.001 RESID 61 (E): N 123.560 123.560 119.895 3.665 RESID 61 (E): HA 5.180 5.180 4.550 0.630 RESID 61 (E): C 174.930 174.930 175.232 -0.302 RESID 61 (E): CA 55.050 55.050 54.326 0.724 RESID 61 (E): CB 32.200 32.200 31.921 0.279 RESID 61 (E): H 9.070 9.070 8.415 0.655 RESID 62 (A): N 129.830 129.830 129.315 0.515 RESID 62 (A): HA 3.120 3.120 3.115 0.005 RESID 62 (A): C 175.760 175.760 176.277 -0.517 RESID 62 (A): CA 52.680 52.680 52.123 0.557 RESID 62 (A): CB 21.330 21.330 19.008 2.322 RESID 62 (A): H 9.030 9.030 8.361 0.669 RESID 63 (Q): N 122.550 122.550 122.697 -0.147 RESID 63 (Q): HA 4.750 4.750 4.147 0.603 RESID 63 (Q): C 175.470 175.470 177.412 -1.942 RESID 63 (Q): CA 53.940 53.940 54.282 -0.342 RESID 63 (Q): CB 29.650 29.650 30.078 -0.428 RESID 63 (Q): H 8.170 8.170 8.100 0.070 RESID 64 (E): N 120.760 120.760 118.784 1.976 RESID 64 (E): HA 3.550 3.550 4.158 -0.608 RESID 64 (E): C 176.740 176.740 176.472 0.268 RESID 64 (E): CA 61.340 61.340 59.130 2.210 RESID 64 (E): CB 29.620 29.620 30.036 -0.416 RESID 64 (E): H 8.730 8.730 8.410 0.320 RESID 65 (K): N 112.820 112.820 111.988 0.832 RESID 65 (K): HA 4.630 4.630 4.365 0.265 RESID 65 (K): C 175.960 175.960 174.557 1.403 RESID 65 (K): CA 54.790 54.790 55.510 -0.719 RESID 65 (K): CB 33.300 33.300 32.061 1.239 RESID 65 (K): H 8.750 8.750 7.794 0.956 RESID 66 (R): N 115.100 115.100 120.141 -5.041 RESID 66 (R): HA 5.300 5.300 4.612 0.688 RESID 66 (R): C 172.980 172.980 173.217 -0.237 RESID 66 (R): CA 53.530 53.530 55.710 -2.180 RESID 66 (R): CB 33.000 33.000 33.548 -0.548 RESID 66 (R): H 7.520 7.520 7.602 -0.082 RESID 67 (F): N 119.960 119.960 123.091 -3.131 RESID 67 (F): HA 5.740 5.740 4.862 0.878 RESID 67 (F): C 176.040 176.040 174.649 1.391 RESID 67 (F): CA 56.120 56.120 57.204 -1.084 RESID 67 (F): CB 41.950 41.950 43.526 -1.577 RESID 67 (F): H 9.220 9.220 8.829 0.391 RESID 68 (T): N 111.030 111.030 117.402 -6.372 RESID 68 (T): HA 6.310 6.310 4.737 1.573 RESID 68 (T): C 175.340 175.340 172.657 2.683 RESID 68 (T): CA 57.990 57.990 60.044 -2.054 RESID 68 (T): CB 70.260 70.260 70.832 -0.572 RESID 68 (T): H 9.200 9.200 8.102 1.098 RESID 69 (Y): N 115.700 115.700 119.500 -3.800 RESID 69 (Y): HA 6.090 6.090 4.846 1.244 RESID 69 (Y): C 173.310 173.310 173.678 -0.368 RESID 69 (Y): CA 55.500 55.500 57.684 -2.184 RESID 69 (Y): CB 44.600 44.600 42.155 2.445 RESID 69 (Y): H 8.190 8.190 8.703 -0.513 RESID 70 (R): N 115.070 115.070 118.439 -3.369 RESID 70 (R): HA 5.510 5.510 4.672 0.838 RESID 70 (R): C 175.220 175.220 174.662 0.558 RESID 70 (R): CA 55.150 55.150 54.816 0.335 RESID 70 (R): CB 32.780 32.780 34.590 -1.810 RESID 70 (R): H 8.160 8.160 8.457 -0.297 RESID 71 (Y): N 118.750 118.750 119.242 -0.492 RESID 71 (Y): CA 56.120 56.120 56.703 -0.583 RESID 71 (Y): H 9.220 9.220 7.856 1.364 RESID 72 (Q): HA 4.420 4.420 4.554 -0.134 RESID 72 (Q): CA 54.850 54.850 54.322 0.527 RESID 72 (Q): CB 30.990 30.990 32.523 -1.533 RESID 73 (F): HA 5.830 5.830 4.639 1.191 RESID 73 (F): C 177.280 177.280 176.230 1.050 RESID 73 (F): CA 53.680 53.680 57.730 -4.050 RESID 73 (F): CB 39.800 39.800 40.749 -0.949 RESID 74 (G): N 108.520 108.520 106.994 1.526 RESID 74 (G): CA 47.480 47.480 44.984 2.496 RESID 74 (G): H 9.350 9.350 8.205 1.145 RESID 75 (L): HA 5.370 5.370 5.166 0.204 RESID 75 (L): C 174.270 174.270 175.268 -0.998 RESID 75 (L): CA 53.790 53.790 53.780 0.010 RESID 75 (L): CB 46.860 46.860 45.093 1.767 RESID 76 (F): N 135.230 135.230 129.243 5.987 RESID 76 (F): HA 4.340 4.340 5.224 -0.884 RESID 76 (F): C 174.690 174.690 174.202 0.488 RESID 76 (F): CA 56.900 56.900 55.389 1.512 RESID 76 (F): H 9.840 9.840 8.574 1.266 RESID 77 (D): N 125.580 125.580 127.994 -2.414 RESID 77 (D): HA 4.330 4.330 4.449 -0.119 RESID 77 (D): C 178.310 178.310 176.935 1.375 RESID 77 (D): CA 52.750 52.750 53.473 -0.723 RESID 77 (D): CB 42.460 42.460 43.524 -1.064 RESID 77 (D): H 7.940 7.940 7.731 0.209 RESID 78 (K): N 116.610 116.610 119.249 -2.639 RESID 78 (K): HA 4.090 4.090 3.930 0.160 RESID 78 (K): C 176.910 176.910 177.265 -0.355 RESID 78 (K): CA 57.580 57.580 58.995 -1.415 RESID 78 (K): CB 31.030 31.030 32.380 -1.350 RESID 78 (K): H 9.030 9.030 8.396 0.634 RESID 79 (E): N 120.510 120.510 117.427 3.083 RESID 79 (E): HA 4.260 4.260 4.373 -0.113 RESID 79 (E): C 176.160 176.160 176.828 -0.668 RESID 79 (E): CA 55.330 55.330 56.694 -1.364 RESID 79 (E): CB 29.420 29.420 29.182 0.238 RESID 79 (E): H 7.850 7.850 8.043 -0.193 RESID 80 (G): N 109.610 109.610 106.667 2.943 RESID 80 (G): C 172.820 172.820 173.971 -1.151 RESID 80 (G): CA 45.380 45.380 44.900 0.480 RESID 80 (G): H 7.800 7.800 7.889 -0.089 RESID 81 (N): N 117.680 117.680 118.257 -0.577 RESID 81 (N): HA 4.710 4.710 4.475 0.235 RESID 81 (N): C 174.110 174.110 175.229 -1.119 RESID 81 (N): CA 51.160 51.160 53.203 -2.042 RESID 81 (N): CB 40.160 40.160 39.241 0.919 RESID 81 (N): H 7.560 7.560 7.978 -0.418 RESID 82 (W): N 122.870 122.870 123.858 -0.988 RESID 82 (W): HA 5.150 5.150 5.130 0.020 RESID 82 (W): C 177.480 177.480 175.726 1.754 RESID 82 (W): CA 57.260 57.260 55.684 1.576 RESID 82 (W): H 8.480 8.480 7.607 0.873 RESID 83 (T): N 118.050 118.050 120.772 -2.722 RESID 83 (T): HA 4.820 4.820 4.814 0.006 RESID 83 (T): C 173.630 173.630 173.406 0.224 RESID 83 (T): CA 60.470 60.470 61.758 -1.288 RESID 83 (T): CB 72.050 72.050 72.480 -0.430 RESID 83 (T): H 9.280 9.280 8.737 0.543 RESID 84 (V): N 125.990 125.990 122.032 3.958 RESID 84 (V): HA 4.530 4.530 4.824 -0.294 RESID 84 (V): C 175.440 175.440 174.655 0.785 RESID 84 (V): CA 64.280 64.280 61.696 2.584 RESID 84 (V): CB 31.630 31.630 31.540 0.090 RESID 84 (V): H 9.100 9.100 8.564 0.536 RESID 85 (V): N 124.640 124.640 123.906 0.734 RESID 85 (V): HA 4.970 4.970 4.766 0.204 RESID 85 (V): CA 58.050 58.050 59.073 -1.023 RESID 85 (V): CB 35.190 35.190 32.464 2.726 RESID 85 (V): H 7.430 7.430 8.331 -0.901 RESID 86 (P): HA 4.480 4.480 4.499 -0.019 RESID 86 (P): C 175.970 175.970 175.694 0.276 RESID 86 (P): CA 62.920 62.920 62.591 0.329 RESID 86 (P): CB 31.930 31.930 32.178 -0.248 RESID 87 (I): N 123.980 123.980 120.436 3.544 RESID 87 (I): HA 3.920 3.920 3.240 0.680 RESID 87 (I): C 175.510 175.510 176.082 -0.572 RESID 87 (I): CA 60.120 60.120 59.806 0.313 RESID 87 (I): CB 37.550 37.550 37.847 -0.297 RESID 87 (I): H 8.500 8.500 7.885 0.615 RESID 88 (N): N 119.050 119.050 122.045 -2.995 RESID 88 (N): HA 4.360 4.360 4.538 -0.178 RESID 88 (N): CA 52.210 52.210 53.206 -0.996 RESID 88 (N): CB 37.740 37.740 39.108 -1.368 RESID 88 (N): H 8.390 8.390 7.940 0.450 RESID 90 (T): HA 3.800 3.800 3.946 -0.146 RESID 90 (T): C 175.860 175.860 175.936 -0.076 RESID 90 (T): CA 66.300 66.300 66.087 0.213 RESID 90 (T): CB 68.380 68.380 68.494 -0.114 RESID 91 (E): N 120.430 120.430 119.486 0.944 RESID 91 (E): HA 4.110 4.110 4.024 0.086 RESID 91 (E): C 179.320 179.320 178.614 0.706 RESID 91 (E): CA 59.460 59.460 59.122 0.338 RESID 91 (E): CB 29.040 29.040 28.874 0.166 RESID 91 (E): H 9.440 9.440 8.582 0.858 RESID 92 (V): N 119.810 119.810 120.289 -0.479 RESID 92 (V): HA 3.620 3.620 3.925 -0.305 RESID 92 (V): C 177.270 177.270 178.000 -0.730 RESID 92 (V): CA 65.950 65.950 64.784 1.166 RESID 92 (V): CB 31.480 31.480 31.489 -0.009 RESID 92 (V): H 7.010 7.010 7.670 -0.660 RESID 93 (V): N 120.570 120.570 120.882 -0.312 RESID 93 (V): HA 3.290 3.290 3.515 -0.225 RESID 93 (V): C 177.970 177.970 177.972 -0.002 RESID 93 (V): CA 67.350 67.350 65.942 1.408 RESID 93 (V): CB 31.460 31.460 31.073 0.387 RESID 93 (V): H 7.720 7.720 7.489 0.231 RESID 94 (E): N 118.100 118.100 118.560 -0.460 RESID 94 (E): HA 4.110 4.110 3.976 0.134 RESID 94 (E): C 179.420 179.420 179.069 0.351 RESID 94 (E): CA 59.650 59.650 59.849 -0.199 RESID 94 (E): CB 29.390 29.390 29.381 0.008 RESID 94 (E): H 8.320 8.320 8.312 0.009 RESID 95 (R): N 120.330 120.330 120.353 -0.023 RESID 95 (R): HA 4.370 4.370 4.273 0.097 RESID 95 (R): C 179.510 179.510 178.780 0.730 RESID 95 (R): CA 57.540 57.540 58.317 -0.777 RESID 95 (R): CB 29.620 29.620 29.648 -0.028 RESID 95 (R): H 7.350 7.350 7.914 -0.564 RESID 96 (L): N 124.600 124.600 120.509 4.091 RESID 96 (L): HA 3.830 3.830 4.552 -0.722 RESID 96 (L): C 177.600 177.600 179.742 -2.142 RESID 96 (L): CA 59.290 59.290 57.636 1.653 RESID 96 (L): CB 39.600 39.600 41.108 -1.508 RESID 96 (L): H 8.600 8.600 7.841 0.759 RESID 97 (E): N 118.190 118.190 120.063 -1.873 RESID 97 (E): HA 3.740 3.740 4.043 -0.303 RESID 97 (E): C 177.630 177.630 179.004 -1.374 RESID 97 (E): CA 60.440 60.440 59.786 0.654 RESID 97 (E): CB 28.220 28.220 29.370 -1.150 RESID 97 (E): H 8.540 8.540 8.110 0.430 RESID 98 (Y): N 119.160 119.160 119.867 -0.707 RESID 98 (Y): HA 4.070 4.070 4.292 -0.222 RESID 98 (Y): C 179.010 179.010 177.282 1.728 RESID 98 (Y): CA 62.120 62.120 61.623 0.497 RESID 98 (Y): CB 38.790 38.790 38.825 -0.035 RESID 98 (Y): H 8.380 8.380 7.798 0.582 RESID 99 (T): N 109.220 109.220 115.736 -6.516 RESID 99 (T): HA 4.310 4.310 4.088 0.222 RESID 99 (T): C 178.320 178.320 176.757 1.563 RESID 99 (T): CA 64.890 64.890 65.865 -0.975 RESID 99 (T): CB 69.810 69.810 68.513 1.297 RESID 99 (T): H 8.480 8.480 8.439 0.041 RESID 100 (L): N 128.250 128.250 120.095 8.155 RESID 100 (L): HA 3.540 3.540 4.267 -0.727 RESID 100 (L): C 177.870 177.870 178.373 -0.503 RESID 100 (L): CA 58.200 58.200 58.058 0.142 RESID 100 (L): CB 41.460 41.460 40.611 0.849 RESID 100 (L): H 8.200 8.200 7.891 0.309 RESID 101 (R): N 118.550 118.550 119.739 -1.189 RESID 101 (R): HA 3.610 3.610 3.906 -0.296 RESID 101 (R): C 178.930 178.930 178.614 0.316 RESID 101 (R): CA 60.460 60.460 59.066 1.394 RESID 101 (R): CB 29.290 29.290 29.722 -0.432 RESID 101 (R): H 8.440 8.440 7.627 0.813 RESID 102 (E): N 119.760 119.760 118.735 1.025 RESID 102 (E): HA 3.920 3.920 4.023 -0.103 RESID 102 (E): C 178.360 178.360 178.820 -0.460 RESID 102 (E): CA 58.950 58.950 58.449 0.501 RESID 102 (E): CB 30.020 30.020 29.018 1.002 RESID 102 (E): H 7.970 7.970 7.845 0.125 RESID 103 (F): N 119.570 119.570 121.394 -1.824 RESID 103 (F): HA 3.920 3.920 4.109 -0.189 RESID 103 (F): C 175.350 175.350 177.172 -1.822 RESID 103 (F): CA 60.800 60.800 61.728 -0.929 RESID 103 (F): CB 39.540 39.540 39.367 0.173 RESID 103 (F): H 7.630 7.630 8.309 -0.679 RESID 104 (H): N 119.160 119.160 118.905 0.255 RESID 104 (H): HA 3.030 3.030 4.193 -1.163 RESID 104 (H): C 175.460 175.460 177.224 -1.764 RESID 104 (H): CA 60.710 60.710 59.853 0.857 RESID 104 (H): CB 31.730 31.730 29.916 1.815 RESID 104 (H): H 8.800 8.800 7.830 0.970 RESID 105 (E): N 117.900 117.900 119.214 -1.314 RESID 105 (E): HA 3.440 3.440 3.979 -0.539 RESID 105 (E): C 177.990 177.990 178.758 -0.768 RESID 105 (E): CA 59.610 59.610 59.712 -0.102 RESID 105 (E): CB 29.300 29.300 29.640 -0.340 RESID 105 (E): H 7.890 7.890 7.691 0.199 RESID 106 (K): N 117.260 117.260 118.332 -1.072 RESID 106 (K): HA 3.970 3.970 4.044 -0.074 RESID 106 (K): C 179.570 179.570 178.789 0.781 RESID 106 (K): CA 58.710 58.710 58.928 -0.218 RESID 106 (K): CB 32.780 32.780 32.183 0.597 RESID 106 (K): H 6.870 6.870 7.519 -0.649 RESID 107 (L): N 123.180 123.180 121.607 1.573 RESID 107 (L): HA 3.450 3.450 4.034 -0.584 RESID 107 (L): C 177.170 177.170 178.530 -1.360 RESID 107 (L): CA 57.340 57.340 56.590 0.750 RESID 107 (L): CB 41.240 41.240 40.809 0.431 RESID 107 (L): H 8.020 8.020 7.738 0.282 RESID 108 (R): N 120.070 120.070 119.726 0.344 RESID 108 (R): HA 3.410 3.410 3.681 -0.271 RESID 108 (R): C 178.460 178.460 178.109 0.351 RESID 108 (R): CA 59.640 59.640 60.389 -0.749 RESID 108 (R): CB 29.210 29.210 29.872 -0.662 RESID 108 (R): H 8.680 8.680 8.184 0.496 RESID 109 (D): N 119.480 119.480 119.634 -0.154 RESID 109 (D): HA 4.310 4.310 4.316 -0.006 RESID 109 (D): C 178.900 178.900 178.462 0.438 RESID 109 (D): CA 57.140 57.140 57.257 -0.117 RESID 109 (D): CB 39.870 39.870 40.516 -0.646 RESID 109 (D): H 7.890 7.890 7.528 0.362 RESID 110 (L): N 122.740 122.740 121.084 1.656 RESID 110 (L): HA 4.100 4.100 4.023 0.077 RESID 110 (L): C 179.830 179.830 178.758 1.072 RESID 110 (L): CA 57.680 57.680 57.775 -0.095 RESID 110 (L): CB 41.290 41.290 41.858 -0.568 RESID 110 (L): H 7.650 7.650 7.326 0.324 RESID 111 (L): N 122.170 122.170 119.100 3.070 RESID 111 (L): HA 3.830 3.830 3.829 0.001 RESID 111 (L): C 179.990 179.990 179.222 0.768 RESID 111 (L): CA 58.610 58.610 58.346 0.264 RESID 111 (L): CB 39.380 39.380 41.360 -1.980 RESID 111 (L): H 8.320 8.320 7.652 0.668 RESID 112 (I): N 122.490 122.490 119.315 3.175 RESID 112 (I): HA 3.970 3.970 3.578 0.392 RESID 112 (I): C 180.930 180.930 178.048 2.882 RESID 112 (I): CA 64.660 64.660 65.402 -0.742 RESID 112 (I): CB 37.320 37.320 37.716 -0.396 RESID 112 (I): H 8.790 8.790 8.325 0.465 RESID 113 (S): N 119.860 119.860 115.068 4.792 RESID 113 (S): HA 4.400 4.400 4.236 0.164 RESID 113 (S): C 174.520 174.520 175.787 -1.267 RESID 113 (S): CA 61.390 61.390 60.845 0.545 RESID 113 (S): CB 62.630 62.630 63.254 -0.624 RESID 113 (S): H 7.720 7.720 7.779 -0.059 RESID 114 (M): N 121.890 121.890 119.101 2.789 RESID 114 (M): HA 4.530 4.530 4.513 0.017 RESID 114 (M): C 173.850 173.850 175.164 -1.314 RESID 114 (M): CA 55.330 55.330 55.722 -0.392 RESID 114 (M): CB 34.040 34.040 33.424 0.616 RESID 114 (M): H 7.480 7.480 7.217 0.263 RESID 115 (E): N 114.160 114.160 115.631 -1.471 RESID 115 (E): HA 3.900 3.900 3.965 -0.065 RESID 115 (E): C 174.880 174.880 175.142 -0.262 RESID 115 (E): CA 57.270 57.270 56.983 0.288 RESID 115 (E): CB 26.510 26.510 27.073 -0.563 RESID 115 (E): H 8.110 8.110 7.910 0.200 RESID 116 (L): N 119.870 119.870 119.902 -0.032 RESID 116 (L): HA 4.660 4.660 4.470 0.190 RESID 116 (L): C 174.910 174.910 176.562 -1.652 RESID 116 (L): CA 53.100 53.100 53.531 -0.431 RESID 116 (L): CB 45.570 45.570 43.105 2.465 RESID 116 (L): H 7.970 7.970 7.891 0.079 RESID 117 (A): N 123.730 123.730 128.691 -4.961 RESID 117 (A): HA 4.450 4.450 4.385 0.065 RESID 117 (A): C 174.870 174.870 175.709 -0.839 RESID 117 (A): CA 50.870 50.870 52.711 -1.841 RESID 117 (A): CB 20.700 20.700 19.923 0.777 RESID 117 (A): H 7.530 7.530 8.298 -0.768 RESID 118 (L): N 121.610 121.610 123.069 -1.459 RESID 118 (L): HA 5.480 5.480 5.444 0.036 RESID 118 (L): C 175.560 175.560 175.710 -0.150 RESID 118 (L): CA 53.840 53.840 54.480 -0.640 RESID 118 (L): CB 43.490 43.490 45.338 -1.848 RESID 118 (L): H 8.250 8.250 8.304 -0.054 RESID 119 (E): N 127.300 127.300 124.160 3.140 RESID 119 (E): HA 5.120 5.120 4.944 0.175 RESID 119 (E): C 171.510 171.510 174.344 -2.834 RESID 119 (E): CA 52.970 52.970 53.704 -0.734 RESID 119 (E): CB 32.870 32.870 32.168 0.702 RESID 119 (E): H 8.730 8.730 8.916 -0.186 RESID 120 (P): HA 4.570 4.570 4.528 0.042 RESID 120 (P): C 176.420 176.420 176.265 0.155 RESID 120 (P): CA 61.760 61.760 62.463 -0.703 RESID 120 (P): CB 32.390 32.390 32.493 -0.103 RESID 121 (S): N 117.040 117.040 114.989 2.051 RESID 121 (S): HA 4.060 4.060 4.422 -0.362 RESID 121 (S): C 175.150 175.150 175.684 -0.534 RESID 121 (S): CA 59.230 59.230 58.351 0.879 RESID 121 (S): CB 62.970 62.970 63.859 -0.889 RESID 121 (S): H 8.690 8.690 8.302 0.388 RESID 122 (D): N 124.140 124.140 123.791 0.349 RESID 122 (D): HA 4.370 4.370 4.464 -0.094 RESID 122 (D): C 176.240 176.240 176.163 0.077 RESID 122 (D): CA 57.100 57.100 56.277 0.823 RESID 122 (D): CB 40.190 40.190 40.984 -0.794 RESID 122 (D): H 8.830 8.830 8.874 -0.044 RESID 123 (D): N 115.720 115.720 117.976 -2.256 RESID 123 (D): HA 4.620 4.620 4.775 -0.155 RESID 123 (D): C 174.850 174.850 175.483 -0.633 RESID 123 (D): CA 52.790 52.790 54.214 -1.424 RESID 123 (D): CB 40.270 40.270 40.609 -0.340 RESID 123 (D): H 8.210 8.210 8.310 -0.100 RESID 124 (F): N 122.440 122.440 122.480 -0.040 RESID 124 (F): HA 5.030 5.030 4.821 0.209 RESID 124 (F): C 174.040 174.040 174.982 -0.942 RESID 124 (F): CA 56.040 56.040 56.802 -0.762 RESID 124 (F): CB 42.170 42.170 39.252 2.918 RESID 124 (F): H 8.060 8.060 7.666 0.394 RESID 125 (N): N 126.850 126.850 125.979 0.871 RESID 125 (N): HA 4.740 4.740 4.578 0.162 RESID 125 (N): C 175.070 175.070 174.566 0.504 RESID 125 (N): CA 53.430 53.430 52.026 1.404 RESID 125 (N): CB 39.730 39.730 39.324 0.406 RESID 125 (N): H 7.700 7.700 8.221 -0.521 RESID 126 (D): N 120.330 120.330 119.451 0.879 RESID 126 (D): HA 4.130 4.130 4.461 -0.331 RESID 126 (D): C 176.280 176.280 174.838 1.442 RESID 126 (D): CA 56.030 56.030 55.013 1.017 RESID 126 (D): CB 39.100 39.100 39.869 -0.769 RESID 126 (D): H 7.300 7.300 8.479 -1.179 RESID 127 (E): N 127.840 127.840 119.730 8.110 RESID 127 (E): HA 4.360 4.360 4.504 -0.144 RESID 127 (E): CA 55.470 55.470 54.340 1.129 RESID 127 (E): H 8.320 8.320 7.587 0.733 RESID 128 (P): HA 4.670 4.670 4.613 0.057 RESID 128 (P): C 176.010 176.010 176.678 -0.668 RESID 128 (P): CA 63.630 63.630 62.556 1.074 RESID 128 (P): CB 31.940 31.940 32.314 -0.374 RESID 129 (V): N 122.940 122.940 115.939 7.001 RESID 129 (V): HA 3.990 3.990 3.959 0.031 RESID 129 (V): C 173.650 173.650 176.066 -2.416 RESID 129 (V): CA 60.980 60.980 62.544 -1.563 RESID 129 (V): CB 32.130 32.130 31.896 0.234 RESID 129 (V): H 7.990 7.990 8.031 -0.041 RESID 130 (K): N 124.620 124.620 126.936 -2.316 RESID 130 (K): HA 4.510 4.510 4.171 0.339 RESID 130 (K): C 174.900 174.900 177.125 -2.225 RESID 130 (K): CA 53.150 53.150 56.461 -3.311 RESID 130 (K): CB 34.510 34.510 30.988 3.522 RESID 130 (K): H 8.240 8.240 8.453 -0.213 RESID 131 (L): HA 3.800 3.800 4.209 -0.409 RESID 131 (L): C 178.400 178.400 177.527 0.873 RESID 131 (L): CA 56.050 56.050 56.502 -0.452 RESID 131 (L): CB 40.800 40.800 42.125 -1.325 RESID 132 (S): N 115.550 115.550 113.577 1.973 RESID 132 (S): HA 4.610 4.610 4.560 0.050 RESID 132 (S): C 172.970 172.970 174.442 -1.472 RESID 132 (S): CA 58.620 58.620 57.346 1.274 RESID 132 (S): CB 63.310 63.310 62.978 0.332 RESID 132 (S): H 9.070 9.070 7.946 1.124 N HA C CA CB H RESID 3 (L): 3.876 0.027 -1.007 0.208 -0.992 0.332 RESID 4 (P): ----- -0.004 ----- 1.044 0.201 ----- RESID 5 (S): ----- 0.248 0.029 0.130 0.020 ----- RESID 6 (G): 2.750 ----- -0.911 -0.607 ----- 0.946 RESID 7 (H): -2.750 -0.195 ----- 2.077 0.892 -0.668 RESID 8 (P): ----- 0.234 1.173 -0.274 -1.022 ----- RESID 9 (K): 1.024 -0.056 -0.421 0.660 ----- 0.390 RESID 10 (S): -1.073 0.005 0.313 -1.339 ----- 0.995 RESID 11 (R): 0.853 0.037 -0.434 -0.670 0.332 -0.997 RESID 12 (L): 0.353 -0.184 -0.846 -1.968 -1.711 -0.638 RESID 13 (I): -1.197 -0.040 0.304 0.229 -0.434 0.029 RESID 14 (K): 3.216 0.019 0.921 1.367 -0.045 -0.223 RESID 15 (K): 0.821 0.123 0.398 -0.355 -0.498 0.011 RESID 16 (F): -0.788 0.568 3.001 -3.280 0.938 0.585 RESID 17 (T): 3.650 0.332 -0.442 1.084 0.816 1.306 RESID 18 (A): -0.455 0.177 0.462 -0.314 -0.043 -0.561 RESID 19 (L): -0.056 -0.069 0.441 2.638 0.483 -0.210 RESID 20 (G): -3.674 ----- ----- -0.810 ----- 0.451 RESID 21 (P): ----- 0.536 -1.330 0.809 -3.444 ----- RESID 22 (Y): 3.203 0.868 -0.734 -1.513 3.620 -0.555 RESID 23 (I): -5.841 0.019 -2.431 0.063 0.208 0.520 RESID 24 (R): -2.698 ----- 1.854 -4.143 ----- -0.980 RESID 25 (E): 3.006 -0.512 0.420 4.772 -0.795 1.256 RESID 26 (G): -2.921 ----- -0.397 0.688 ----- -0.087 RESID 27 (Q): -3.972 0.236 -1.457 -2.429 1.005 -0.971 RESID 28 (C): 4.001 0.320 -1.626 -1.791 -0.563 -0.537 RESID 29 (E): 4.524 0.354 -0.702 -1.045 0.259 0.080 RESID 31 (N): ----- -0.024 ----- -0.314 -0.802 ----- RESID 32 (R): ----- 0.924 ----- -0.047 2.461 ----- RESID 34 (F): ----- 0.002 -1.630 1.472 2.297 ----- RESID 35 (F): -0.163 0.532 -0.642 0.361 1.884 1.233 RESID 36 (D): -0.297 0.164 ----- 2.026 1.135 0.984 RESID 37 (C): ----- -0.672 -0.770 0.221 -2.451 ----- RESID 38 (L): 5.854 -0.712 -1.489 -2.071 -5.519 -0.297 RESID 39 (A): -1.854 -0.271 2.270 2.483 0.514 -0.749 RESID 40 (V): -1.995 0.219 -1.125 0.191 0.998 0.586 RESID 41 (C): ----- -0.865 -1.939 -0.902 -0.901 ----- RESID 42 (V): 4.723 -0.180 0.346 -0.083 0.113 -0.120 RESID 43 (N): 1.146 -0.073 1.598 0.118 -1.198 -0.304 RESID 44 (V): 1.727 -0.030 -0.987 -0.491 -1.143 0.181 RESID 45 (K): 3.654 -0.082 ----- 1.535 0.720 -0.034 RESID 46 (P): ----- -0.068 -1.594 0.712 -0.525 ----- RESID 47 (A): 1.894 0.231 -1.854 -1.327 -0.847 -0.157 RESID 48 (P): ----- -0.465 1.505 1.478 -0.269 ----- RESID 49 (E): 1.929 0.127 -0.692 0.614 -0.276 0.694 RESID 50 (K): 2.566 0.164 -0.965 -1.536 -0.910 0.918 RESID 51 (R): -0.855 0.075 0.290 1.340 0.017 -0.091 RESID 52 (E): 1.720 0.660 0.739 1.116 ----- 0.699 RESID 53 (F): -0.602 0.255 -0.110 1.118 2.466 0.885 RESID 54 (W): 2.191 1.057 1.166 -1.253 0.549 1.330 RESID 55 (G): 3.492 ----- ----- 1.784 ----- 0.870 RESID 57 (W): ----- 1.035 ----- 2.026 ----- ----- RESID 58 (M): -1.746 -0.399 ----- 0.314 1.929 2.117 RESID 59 (E): ----- 0.060 0.485 0.112 ----- ----- RESID 60 (L): 8.747 1.216 1.577 -0.337 2.469 2.001 RESID 61 (E): 3.665 0.630 -0.302 0.724 0.279 0.655 RESID 62 (A): 0.515 0.005 -0.517 0.557 2.322 0.669 RESID 63 (Q): -0.147 0.603 -1.942 -0.342 -0.428 0.070 RESID 64 (E): 1.976 -0.608 0.268 2.210 -0.416 0.320 RESID 65 (K): 0.832 0.265 1.403 -0.719 1.239 0.956 RESID 66 (R): -5.041 0.688 -0.237 -2.180 -0.548 -0.082 RESID 67 (F): -3.131 0.878 1.391 -1.084 -1.577 0.391 RESID 68 (T): -6.372 1.573 2.683 -2.054 -0.572 1.098 RESID 69 (Y): -3.800 1.244 -0.368 -2.184 2.445 -0.513 RESID 70 (R): -3.369 0.838 0.558 0.335 -1.810 -0.297 RESID 71 (Y): -0.492 ----- ----- -0.583 ----- 1.364 RESID 72 (Q): ----- -0.134 ----- 0.527 -1.533 ----- RESID 73 (F): ----- 1.191 1.050 -4.050 -0.949 ----- RESID 74 (G): 1.526 ----- ----- 2.496 ----- 1.145 RESID 75 (L): ----- 0.204 -0.998 0.010 1.767 ----- RESID 76 (F): 5.987 -0.884 0.488 1.512 ----- 1.266 RESID 77 (D): -2.414 -0.119 1.375 -0.723 -1.064 0.209 RESID 78 (K): -2.639 0.160 -0.355 -1.415 -1.350 0.634 RESID 79 (E): 3.083 -0.113 -0.668 -1.364 0.238 -0.193 RESID 80 (G): 2.943 ----- -1.151 0.480 ----- -0.089 RESID 81 (N): -0.577 0.235 -1.119 -2.042 0.919 -0.418 RESID 82 (W): -0.988 0.020 1.754 1.576 ----- 0.873 RESID 83 (T): -2.722 0.006 0.224 -1.288 -0.430 0.543 RESID 84 (V): 3.958 -0.294 0.785 2.584 0.090 0.536 RESID 85 (V): 0.734 0.204 ----- -1.023 2.726 -0.901 RESID 86 (P): ----- -0.019 0.276 0.329 -0.248 ----- RESID 87 (I): 3.544 0.680 -0.572 0.313 -0.297 0.615 RESID 88 (N): -2.995 -0.178 ----- -0.996 -1.368 0.450 RESID 90 (T): ----- -0.146 -0.076 0.213 -0.114 ----- RESID 91 (E): 0.944 0.086 0.706 0.338 0.166 0.858 RESID 92 (V): -0.479 -0.305 -0.730 1.166 -0.009 -0.660 RESID 93 (V): -0.312 -0.225 -0.002 1.408 0.387 0.231 RESID 94 (E): -0.460 0.134 0.351 -0.199 0.008 0.009 RESID 95 (R): -0.023 0.097 0.730 -0.777 -0.028 -0.564 RESID 96 (L): 4.091 -0.722 -2.142 1.653 -1.508 0.759 RESID 97 (E): -1.873 -0.303 -1.374 0.654 -1.150 0.430 RESID 98 (Y): -0.707 -0.222 1.728 0.497 -0.035 0.582 RESID 99 (T): -6.516 0.222 1.563 -0.975 1.297 0.041 RESID 100 (L): 8.155 -0.727 -0.503 0.142 0.849 0.309 RESID 101 (R): -1.189 -0.296 0.316 1.394 -0.432 0.813 RESID 102 (E): 1.025 -0.103 -0.460 0.501 1.002 0.125 RESID 103 (F): -1.824 -0.189 -1.822 -0.929 0.173 -0.679 RESID 104 (H): 0.255 -1.163 -1.764 0.857 1.815 0.970 RESID 105 (E): -1.314 -0.539 -0.768 -0.102 -0.340 0.199 RESID 106 (K): -1.072 -0.074 0.781 -0.218 0.597 -0.649 RESID 107 (L): 1.573 -0.584 -1.360 0.750 0.431 0.282 RESID 108 (R): 0.344 -0.271 0.351 -0.749 -0.662 0.496 RESID 109 (D): -0.154 -0.006 0.438 -0.117 -0.646 0.362 RESID 110 (L): 1.656 0.077 1.072 -0.095 -0.568 0.324 RESID 111 (L): 3.070 0.001 0.768 0.264 -1.980 0.668 RESID 112 (I): 3.175 0.392 2.882 -0.742 -0.396 0.465 RESID 113 (S): 4.792 0.164 -1.267 0.545 -0.624 -0.059 RESID 114 (M): 2.789 0.017 -1.314 -0.392 0.616 0.263 RESID 115 (E): -1.471 -0.065 -0.262 0.288 -0.563 0.200 RESID 116 (L): -0.032 0.190 -1.652 -0.431 2.465 0.079 RESID 117 (A): -4.961 0.065 -0.839 -1.841 0.777 -0.768 RESID 118 (L): -1.459 0.036 -0.150 -0.640 -1.848 -0.054 RESID 119 (E): 3.140 0.175 -2.834 -0.734 0.702 -0.186 RESID 120 (P): ----- 0.042 0.155 -0.703 -0.103 ----- RESID 121 (S): 2.051 -0.362 -0.534 0.879 -0.889 0.388 RESID 122 (D): 0.349 -0.094 0.077 0.823 -0.794 -0.044 RESID 123 (D): -2.256 -0.155 -0.633 -1.424 -0.340 -0.100 RESID 124 (F): -0.040 0.209 -0.942 -0.762 2.918 0.394 RESID 125 (N): 0.871 0.162 0.504 1.404 0.406 -0.521 RESID 126 (D): 0.879 -0.331 1.442 1.017 -0.769 -1.179 RESID 127 (E): 8.110 -0.144 ----- 1.129 ----- 0.733 RESID 128 (P): ----- 0.057 -0.668 1.074 -0.374 ----- RESID 129 (V): 7.001 0.031 -2.416 -1.563 0.234 -0.041 RESID 130 (K): -2.316 0.339 -2.225 -3.311 3.522 -0.213 RESID 131 (L): ----- -0.409 0.873 -0.452 -1.325 ----- RESID 132 (S): 1.973 0.050 -1.472 1.274 0.332 1.124 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 106 Average Difference: -0.631 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 131 Average Difference: -0.082 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 111 Average Difference: 0.151 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 127 Average Difference: 0.001 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 111 Average Difference: -0.024 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 106 Average Difference: -0.253 +/- 0.656 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 112.636 5.644 RESID 2 (T): HA 4.550 4.550 4.684 -0.134 RESID 2 (T): C 174.150 174.150 174.657 -0.507 RESID 2 (T): CA 61.600 61.600 60.312 1.288 RESID 2 (T): CB 69.970 69.970 71.659 -1.689 RESID 2 (T): H 8.470 8.470 7.747 0.723 RESID 3 (L): N 125.130 125.130 121.745 3.385 RESID 3 (L): HA 4.660 4.660 4.551 0.109 RESID 3 (L): C 176.690 176.690 178.099 -1.409 RESID 3 (L): CA 53.540 53.540 53.447 0.093 RESID 3 (L): CB 40.050 40.050 41.108 -1.058 RESID 3 (L): H 8.580 8.580 8.266 0.314 RESID 4 (P): HA 4.360 4.360 4.390 -0.030 RESID 4 (P): CA 65.470 65.470 64.653 0.817 RESID 4 (P): CB 31.890 31.890 31.814 0.076 RESID 5 (S): HA 4.580 4.580 4.387 0.193 RESID 5 (S): C 175.510 175.510 175.359 0.151 RESID 5 (S): CA 59.410 59.410 58.803 0.607 RESID 5 (S): CB 63.110 63.110 63.025 0.085 RESID 6 (G): N 112.010 112.010 107.163 4.847 RESID 6 (G): C 173.300 173.300 174.004 -0.704 RESID 6 (G): CA 44.530 44.530 44.997 -0.467 RESID 6 (G): H 8.620 8.620 7.576 1.044 RESID 7 (H): N 119.440 119.440 120.725 -1.285 RESID 7 (H): HA 4.680 4.680 4.944 -0.264 RESID 7 (H): CA 56.340 56.340 53.659 2.681 RESID 7 (H): CB 31.030 31.030 30.271 0.759 RESID 7 (H): H 7.170 7.170 7.983 -0.813 RESID 8 (P): HA 4.790 4.790 4.589 0.201 RESID 8 (P): C 178.140 178.140 177.115 1.025 RESID 8 (P): CA 62.850 62.850 63.398 -0.548 RESID 8 (P): CB 31.980 31.980 33.158 -1.178 RESID 9 (K): N 127.570 127.570 126.676 0.894 RESID 9 (K): HA 4.170 4.170 4.224 -0.054 RESID 9 (K): C 178.050 178.050 178.376 -0.326 RESID 9 (K): CA 60.830 60.830 60.398 0.432 RESID 9 (K): H 9.000 9.000 8.779 0.221 RESID 10 (S): N 113.610 113.610 115.761 -2.151 RESID 10 (S): HA 4.120 4.120 4.195 -0.075 RESID 10 (S): C 176.750 176.750 176.808 -0.058 RESID 10 (S): CA 61.050 61.050 61.571 -0.520 RESID 10 (S): H 9.170 9.170 8.642 0.528 RESID 11 (R): N 122.220 122.220 121.755 0.465 RESID 11 (R): HA 4.150 4.150 4.166 -0.016 RESID 11 (R): C 177.890 177.890 178.267 -0.377 RESID 11 (R): CA 58.280 58.280 58.708 -0.428 RESID 11 (R): CB 30.010 30.010 29.511 0.499 RESID 11 (R): H 7.100 7.100 8.258 -1.158 RESID 12 (L): N 121.360 121.360 121.409 -0.049 RESID 12 (L): HA 3.570 3.570 3.757 -0.187 RESID 12 (L): C 177.890 177.890 178.850 -0.960 RESID 12 (L): CA 56.000 56.000 58.057 -2.057 RESID 12 (L): CB 39.440 39.440 41.224 -1.784 RESID 12 (L): H 7.220 7.220 7.888 -0.668 RESID 13 (I): N 118.920 118.920 119.791 -0.871 RESID 13 (I): HA 3.770 3.770 3.910 -0.140 RESID 13 (I): C 179.060 179.060 178.901 0.159 RESID 13 (I): CA 65.130 65.130 64.775 0.355 RESID 13 (I): CB 36.430 36.430 36.775 -0.345 RESID 13 (I): H 8.590 8.590 8.524 0.066 RESID 14 (K): N 121.950 121.950 119.432 2.518 RESID 14 (K): HA 4.130 4.130 4.148 -0.018 RESID 14 (K): C 179.810 179.810 179.069 0.741 RESID 14 (K): CA 60.060 60.060 58.463 1.597 RESID 14 (K): CB 32.080 32.080 32.114 -0.033 RESID 14 (K): H 7.730 7.730 7.985 -0.255 RESID 15 (K): N 119.750 119.750 118.780 0.970 RESID 15 (K): HA 4.120 4.120 3.998 0.122 RESID 15 (K): C 179.700 179.700 179.361 0.339 RESID 15 (K): CA 58.730 58.730 59.223 -0.493 RESID 15 (K): CB 31.950 31.950 32.461 -0.511 RESID 15 (K): H 7.800 7.800 7.967 -0.167 RESID 16 (F): N 117.660 117.660 118.588 -0.928 RESID 16 (F): HA 4.760 4.760 4.170 0.590 RESID 16 (F): C 180.960 180.960 178.013 2.947 RESID 16 (F): CA 56.640 56.640 59.977 -3.337 RESID 16 (F): CB 38.800 38.800 38.004 0.796 RESID 16 (F): H 9.130 9.130 8.660 0.470 RESID 17 (T): N 120.130 120.130 115.844 4.286 RESID 17 (T): HA 4.370 4.370 3.955 0.415 RESID 17 (T): C 175.550 175.550 176.056 -0.506 RESID 17 (T): CA 66.840 66.840 65.886 0.954 RESID 17 (T): CB 68.920 68.920 68.225 0.695 RESID 17 (T): H 8.940 8.940 7.621 1.319 RESID 18 (A): N 122.170 122.170 123.121 -0.951 RESID 18 (A): HA 4.380 4.380 4.203 0.177 RESID 18 (A): C 178.110 178.110 177.550 0.560 RESID 18 (A): CA 53.390 53.390 53.289 0.101 RESID 18 (A): CB 18.300 18.300 18.426 -0.126 RESID 18 (A): H 7.310 7.310 7.715 -0.405 RESID 19 (L): N 116.080 116.080 116.385 -0.305 RESID 19 (L): HA 4.370 4.370 4.300 0.070 RESID 19 (L): C 176.620 176.620 176.106 0.514 RESID 19 (L): CA 56.630 56.630 54.035 2.595 RESID 19 (L): CB 42.420 42.420 42.037 0.383 RESID 19 (L): H 7.580 7.580 7.487 0.093 RESID 20 (G): N 103.280 103.280 106.444 -3.164 RESID 20 (G): CA 44.060 44.060 44.653 -0.593 RESID 20 (G): H 7.650 7.650 7.214 0.436 RESID 21 (P): HA 4.870 4.870 4.309 0.561 RESID 21 (P): C 174.850 174.850 176.202 -1.352 RESID 21 (P): CA 63.140 63.140 62.307 0.833 RESID 21 (P): CB 28.900 28.900 32.294 -3.394 RESID 22 (Y): N 120.690 120.690 118.244 2.446 RESID 22 (Y): HA 5.180 5.180 4.341 0.839 RESID 22 (Y): C 176.340 176.340 176.796 -0.456 RESID 22 (Y): CA 57.780 57.780 59.338 -1.558 RESID 22 (Y): CB 41.500 41.500 37.964 3.536 RESID 22 (Y): H 7.680 7.680 8.146 -0.466 RESID 23 (I): N 119.130 119.130 123.627 -4.497 RESID 23 (I): HA 4.120 4.120 4.201 -0.081 RESID 23 (I): C 174.210 174.210 176.532 -2.322 RESID 23 (I): CA 61.830 61.830 61.819 0.011 RESID 23 (I): CB 38.500 38.500 38.220 0.280 RESID 23 (I): H 8.860 8.860 8.330 0.530 RESID 24 (R): N 126.540 126.540 127.047 -0.507 RESID 24 (R): C 177.290 177.290 176.811 0.479 RESID 24 (R): CA 52.090 52.090 55.748 -3.658 RESID 24 (R): H 8.100 8.100 9.013 -0.913 RESID 25 (E): N 126.990 126.990 124.750 2.240 RESID 25 (E): HA 4.100 4.100 4.131 -0.031 RESID 25 (E): C 176.780 176.780 177.561 -0.781 RESID 25 (E): CA 60.860 60.860 58.039 2.821 RESID 25 (E): CB 29.650 29.650 30.062 -0.412 RESID 25 (E): H 9.400 9.400 8.915 0.485 RESID 26 (G): N 109.830 109.830 104.980 4.850 RESID 26 (G): C 174.380 174.380 173.347 1.033 RESID 26 (G): CA 45.520 45.520 44.772 0.749 RESID 26 (G): H 8.070 8.070 7.940 0.130 RESID 27 (Q): N 117.670 117.670 114.862 2.808 RESID 27 (Q): HA 4.310 4.310 3.942 0.368 RESID 27 (Q): C 175.350 175.350 174.392 0.958 RESID 27 (Q): CA 55.320 55.320 56.706 -1.386 RESID 27 (Q): CB 29.340 29.340 26.443 2.897 RESID 27 (Q): H 7.690 7.690 8.515 -0.825 RESID 28 (C): N 119.770 119.770 118.631 1.139 RESID 28 (C): HA 4.540 4.540 4.622 -0.082 RESID 28 (C): C 173.480 173.480 173.700 -0.220 RESID 28 (C): CA 58.810 58.810 56.482 2.328 RESID 28 (C): CB 27.070 27.070 30.051 -2.981 RESID 28 (C): H 7.510 7.510 7.734 -0.224 RESID 29 (E): N 124.370 124.370 120.595 3.775 RESID 29 (E): HA 4.540 4.540 4.309 0.231 RESID 29 (E): C 174.810 174.810 175.464 -0.654 RESID 29 (E): CA 55.560 55.560 56.420 -0.860 RESID 29 (E): CB 30.030 30.030 30.286 -0.256 RESID 29 (E): H 7.840 7.840 8.563 -0.723 RESID 31 (N): HA 4.580 4.580 4.734 -0.154 RESID 31 (N): CA 53.450 53.450 52.691 0.759 RESID 31 (N): CB 39.200 39.200 39.928 -0.728 RESID 32 (R): HA 5.510 5.510 4.427 1.083 RESID 32 (R): CA 55.050 55.050 55.191 -0.140 RESID 32 (R): CB 33.480 33.480 31.695 1.786 RESID 34 (F): HA 5.240 5.240 4.611 0.629 RESID 34 (F): C 172.210 172.210 173.179 -0.969 RESID 34 (F): CA 57.690 57.690 56.852 0.838 RESID 34 (F): CB 44.100 44.100 41.901 2.200 RESID 35 (F): N 125.800 125.800 125.220 0.580 RESID 35 (F): HA 5.170 5.170 4.709 0.461 RESID 35 (F): C 173.110 173.110 173.497 -0.387 RESID 35 (F): CA 54.860 54.860 54.452 0.408 RESID 35 (F): CB 43.250 43.250 41.200 2.050 RESID 35 (F): H 8.660 8.660 7.875 0.785 RESID 36 (D): N 120.960 120.960 120.879 0.081 RESID 36 (D): HA 4.580 4.580 4.205 0.375 RESID 36 (D): CA 54.160 54.160 52.535 1.625 RESID 36 (D): CB 41.030 41.030 40.144 0.886 RESID 36 (D): H 9.370 9.370 8.334 1.036 RESID 37 (C): HA 3.990 3.990 4.327 -0.337 RESID 37 (C): C 173.460 173.460 173.526 -0.066 RESID 37 (C): CA 57.610 57.610 58.006 -0.396 RESID 37 (C): CB 27.170 27.170 29.793 -2.623 RESID 38 (L): N 131.890 131.890 126.587 5.303 RESID 38 (L): HA 4.210 4.210 4.556 -0.346 RESID 38 (L): C 175.570 175.570 176.330 -0.760 RESID 38 (L): CA 53.530 53.530 54.169 -0.639 RESID 38 (L): CB 37.270 37.270 40.932 -3.662 RESID 38 (L): H 8.430 8.430 8.510 -0.080 RESID 39 (A): N 127.100 127.100 130.215 -3.115 RESID 39 (A): HA 4.340 4.340 4.477 -0.137 RESID 39 (A): C 178.500 178.500 177.207 1.293 RESID 39 (A): CA 55.380 55.380 53.816 1.564 RESID 39 (A): CB 21.110 21.110 19.924 1.186 RESID 39 (A): H 7.960 7.960 8.673 -0.713 RESID 40 (V): N 116.260 116.260 114.971 1.289 RESID 40 (V): HA 4.620 4.620 4.651 -0.031 RESID 40 (V): C 173.990 173.990 174.719 -0.729 RESID 40 (V): CA 60.940 60.940 59.544 1.396 RESID 40 (V): CB 36.480 36.480 34.356 2.124 RESID 40 (V): H 8.590 8.590 7.875 0.715 RESID 41 (C): HA 3.880 3.880 5.358 -1.478 RESID 41 (C): C 174.640 174.640 175.092 -0.452 RESID 41 (C): CA 59.280 59.280 58.195 1.085 RESID 41 (C): CB 26.700 26.700 28.965 -2.265 RESID 42 (V): N 131.320 131.320 125.150 6.170 RESID 42 (V): HA 3.480 3.480 4.190 -0.710 RESID 42 (V): C 176.270 176.270 175.370 0.900 RESID 42 (V): CA 65.390 65.390 63.703 1.687 RESID 42 (V): CB 31.840 31.840 32.170 -0.330 RESID 42 (V): H 8.610 8.610 8.661 -0.051 RESID 43 (N): N 116.070 116.070 119.221 -3.151 RESID 43 (N): HA 4.790 4.790 4.928 -0.138 RESID 43 (N): C 175.160 175.160 173.666 1.494 RESID 43 (N): CA 52.690 52.690 52.765 -0.075 RESID 43 (N): CB 39.940 39.940 39.732 0.208 RESID 43 (N): H 7.280 7.280 7.473 -0.193 RESID 44 (V): N 121.350 121.350 122.247 -0.897 RESID 44 (V): HA 4.120 4.120 4.190 -0.070 RESID 44 (V): C 175.460 175.460 175.690 -0.230 RESID 44 (V): CA 61.930 61.930 61.493 0.437 RESID 44 (V): CB 31.630 31.630 32.490 -0.861 RESID 44 (V): H 8.520 8.520 8.497 0.023 RESID 45 (K): N 123.190 123.190 120.888 2.302 RESID 45 (K): HA 4.210 4.210 4.268 -0.058 RESID 45 (K): CA 59.080 59.080 57.959 1.121 RESID 45 (K): CB 30.500 30.500 30.827 -0.327 RESID 45 (K): H 8.100 8.100 8.344 -0.244 RESID 46 (P): HA 4.370 4.370 4.443 -0.073 RESID 46 (P): C 174.380 174.380 175.975 -1.595 RESID 46 (P): CA 63.060 63.060 62.272 0.788 RESID 46 (P): CB 31.660 31.660 32.011 -0.351 RESID 47 (A): N 124.500 124.500 121.058 3.442 RESID 47 (A): HA 4.470 4.470 4.270 0.200 RESID 47 (A): C 176.130 176.130 178.171 -2.041 RESID 47 (A): CA 50.740 50.740 51.709 -0.969 RESID 47 (A): CB 17.300 17.300 18.323 -1.023 RESID 47 (A): H 8.300 8.300 8.490 -0.190 RESID 48 (P): HA 3.810 3.810 4.238 -0.428 RESID 48 (P): C 178.270 178.270 178.248 0.022 RESID 48 (P): CA 66.150 66.150 64.731 1.419 RESID 48 (P): CB 31.990 31.990 31.879 0.111 RESID 49 (E): N 116.300 116.300 118.413 -2.113 RESID 49 (E): HA 4.290 4.290 4.072 0.218 RESID 49 (E): C 176.550 176.550 177.063 -0.513 RESID 49 (E): CA 58.120 58.120 58.643 -0.523 RESID 49 (E): CB 28.290 28.290 28.491 -0.202 RESID 49 (E): H 9.390 9.390 8.833 0.557 RESID 50 (K): N 120.030 120.030 117.336 2.694 RESID 50 (K): HA 4.460 4.460 4.404 0.056 RESID 50 (K): C 175.070 175.070 176.394 -1.324 RESID 50 (K): CA 54.670 54.670 55.339 -0.669 RESID 50 (K): CB 33.170 33.170 32.722 0.448 RESID 50 (K): H 8.350 8.350 7.348 1.002 RESID 51 (R): N 119.720 119.720 121.651 -1.931 RESID 51 (R): HA 4.300 4.300 4.270 0.030 RESID 51 (R): C 174.530 174.530 175.056 -0.526 RESID 51 (R): CA 56.690 56.690 56.689 0.001 RESID 51 (R): CB 32.000 32.000 31.414 0.586 RESID 51 (R): H 7.220 7.220 7.375 -0.155 RESID 52 (E): N 119.700 119.700 121.936 -2.236 RESID 52 (E): HA 4.690 4.690 4.212 0.478 RESID 52 (E): C 175.260 175.260 174.439 0.821 RESID 52 (E): CA 54.730 54.730 54.926 -0.196 RESID 52 (E): H 8.690 8.690 7.706 0.984 RESID 53 (F): N 116.950 116.950 120.194 -3.244 RESID 53 (F): HA 5.160 5.160 5.040 0.120 RESID 53 (F): C 174.970 174.970 174.831 0.139 RESID 53 (F): CA 56.960 56.960 55.631 1.329 RESID 53 (F): CB 44.210 44.210 41.980 2.230 RESID 53 (F): H 8.590 8.590 7.793 0.797 RESID 54 (W): N 123.100 123.100 121.224 1.876 RESID 54 (W): HA 5.900 5.900 4.769 1.131 RESID 54 (W): C 177.820 177.820 175.861 1.959 RESID 54 (W): CA 56.240 56.240 57.402 -1.162 RESID 54 (W): CB 31.870 31.870 30.362 1.508 RESID 54 (W): H 9.520 9.520 9.124 0.396 RESID 55 (G): N 110.840 110.840 109.980 0.860 RESID 55 (G): CA 47.240 47.240 44.458 2.782 RESID 55 (G): H 9.550 9.550 8.305 1.245 RESID 57 (W): HA 5.210 5.210 4.807 0.403 RESID 57 (W): CA 57.700 57.700 54.938 2.762 RESID 58 (M): N 122.630 122.630 124.026 -1.396 RESID 58 (M): HA 4.370 4.370 5.030 -0.660 RESID 58 (M): CA 55.230 55.230 54.773 0.457 RESID 58 (M): CB 35.910 35.910 34.591 1.319 RESID 58 (M): H 9.680 9.680 8.624 1.056 RESID 59 (E): HA 5.430 5.430 4.987 0.443 RESID 59 (E): C 175.570 175.570 174.980 0.590 RESID 59 (E): CA 54.260 54.260 54.469 -0.209 RESID 60 (L): N 126.920 126.920 119.004 7.916 RESID 60 (L): HA 6.060 6.060 5.084 0.976 RESID 60 (L): C 176.470 176.470 175.243 1.227 RESID 60 (L): CA 52.610 52.610 53.393 -0.783 RESID 60 (L): CB 47.480 47.480 45.601 1.879 RESID 60 (L): H 9.610 9.610 8.389 1.221 RESID 61 (E): N 123.560 123.560 120.043 3.517 RESID 61 (E): HA 5.180 5.180 4.829 0.351 RESID 61 (E): C 174.930 174.930 175.443 -0.513 RESID 61 (E): CA 55.050 55.050 55.194 -0.145 RESID 61 (E): CB 32.200 32.200 33.526 -1.326 RESID 61 (E): H 9.070 9.070 8.059 1.011 RESID 62 (A): N 129.830 129.830 129.266 0.564 RESID 62 (A): HA 3.120 3.120 2.968 0.152 RESID 62 (A): C 175.760 175.760 176.489 -0.729 RESID 62 (A): CA 52.680 52.680 52.641 0.040 RESID 62 (A): CB 21.330 21.330 19.090 2.240 RESID 62 (A): H 9.030 9.030 8.670 0.360 RESID 63 (Q): N 122.550 122.550 121.731 0.819 RESID 63 (Q): HA 4.750 4.750 4.376 0.374 RESID 63 (Q): C 175.470 175.470 176.958 -1.488 RESID 63 (Q): CA 53.940 53.940 54.413 -0.473 RESID 63 (Q): CB 29.650 29.650 31.031 -1.381 RESID 63 (Q): H 8.170 8.170 7.915 0.255 RESID 64 (E): N 120.760 120.760 118.794 1.966 RESID 64 (E): HA 3.550 3.550 4.045 -0.495 RESID 64 (E): C 176.740 176.740 176.697 0.043 RESID 64 (E): CA 61.340 61.340 58.869 2.471 RESID 64 (E): CB 29.620 29.620 30.150 -0.530 RESID 64 (E): H 8.730 8.730 8.500 0.230 RESID 65 (K): N 112.820 112.820 113.459 -0.639 RESID 65 (K): HA 4.630 4.630 4.405 0.225 RESID 65 (K): C 175.960 175.960 174.986 0.974 RESID 65 (K): CA 54.790 54.790 55.746 -0.956 RESID 65 (K): CB 33.300 33.300 32.514 0.786 RESID 65 (K): H 8.750 8.750 7.849 0.901 RESID 66 (R): N 115.100 115.100 118.189 -3.089 RESID 66 (R): HA 5.300 5.300 4.500 0.800 RESID 66 (R): C 172.980 172.980 173.347 -0.367 RESID 66 (R): CA 53.530 53.530 55.675 -2.145 RESID 66 (R): CB 33.000 33.000 34.541 -1.541 RESID 66 (R): H 7.520 7.520 7.596 -0.076 RESID 67 (F): N 119.960 119.960 118.011 1.949 RESID 67 (F): HA 5.740 5.740 4.973 0.767 RESID 67 (F): C 176.040 176.040 174.137 1.903 RESID 67 (F): CA 56.120 56.120 57.025 -0.905 RESID 67 (F): CB 41.950 41.950 44.112 -2.162 RESID 67 (F): H 9.220 9.220 9.245 -0.025 RESID 68 (T): N 111.030 111.030 115.769 -4.739 RESID 68 (T): HA 6.310 6.310 4.817 1.493 RESID 68 (T): C 175.340 175.340 173.465 1.875 RESID 68 (T): CA 57.990 57.990 59.854 -1.864 RESID 68 (T): CB 70.260 70.260 71.394 -1.135 RESID 68 (T): H 9.200 9.200 8.714 0.486 RESID 69 (Y): N 115.700 115.700 119.115 -3.415 RESID 69 (Y): HA 6.090 6.090 4.927 1.163 RESID 69 (Y): C 173.310 173.310 173.121 0.189 RESID 69 (Y): CA 55.500 55.500 56.595 -1.095 RESID 69 (Y): CB 44.600 44.600 40.996 3.604 RESID 69 (Y): H 8.190 8.190 8.710 -0.520 RESID 70 (R): N 115.070 115.070 121.462 -6.392 RESID 70 (R): HA 5.510 5.510 4.451 1.059 RESID 70 (R): C 175.220 175.220 173.798 1.422 RESID 70 (R): CA 55.150 55.150 54.951 0.199 RESID 70 (R): CB 32.780 32.780 34.544 -1.764 RESID 70 (R): H 8.160 8.160 8.259 -0.099 RESID 71 (Y): N 118.750 118.750 118.339 0.411 RESID 71 (Y): CA 56.120 56.120 56.130 -0.011 RESID 71 (Y): H 9.220 9.220 8.101 1.119 RESID 72 (Q): HA 4.420 4.420 4.690 -0.270 RESID 72 (Q): CA 54.850 54.850 54.306 0.544 RESID 72 (Q): CB 30.990 30.990 33.297 -2.307 RESID 73 (F): HA 5.830 5.830 4.524 1.306 RESID 73 (F): C 177.280 177.280 175.885 1.395 RESID 73 (F): CA 53.680 53.680 58.234 -4.554 RESID 73 (F): CB 39.800 39.800 40.728 -0.928 RESID 74 (G): N 108.520 108.520 110.810 -2.290 RESID 74 (G): CA 47.480 47.480 45.447 2.033 RESID 74 (G): H 9.350 9.350 7.718 1.632 RESID 75 (L): HA 5.370 5.370 5.001 0.369 RESID 75 (L): C 174.270 174.270 174.031 0.239 RESID 75 (L): CA 53.790 53.790 54.846 -1.056 RESID 75 (L): CB 46.860 46.860 46.261 0.599 RESID 76 (F): N 135.230 135.230 124.610 10.620 RESID 76 (F): HA 4.340 4.340 5.236 -0.896 RESID 76 (F): C 174.690 174.690 173.562 1.128 RESID 76 (F): CA 56.900 56.900 56.063 0.837 RESID 76 (F): H 9.840 9.840 8.247 1.593 RESID 77 (D): N 125.580 125.580 126.564 -0.984 RESID 77 (D): HA 4.330 4.330 4.654 -0.324 RESID 77 (D): C 178.310 178.310 176.466 1.844 RESID 77 (D): CA 52.750 52.750 52.093 0.657 RESID 77 (D): CB 42.460 42.460 42.823 -0.363 RESID 77 (D): H 7.940 7.940 8.027 -0.087 RESID 78 (K): N 116.610 116.610 116.815 -0.205 RESID 78 (K): HA 4.090 4.090 3.919 0.171 RESID 78 (K): C 176.910 176.910 177.109 -0.199 RESID 78 (K): CA 57.580 57.580 58.934 -1.354 RESID 78 (K): CB 31.030 31.030 31.959 -0.929 RESID 78 (K): H 9.030 9.030 8.448 0.582 RESID 79 (E): N 120.510 120.510 118.532 1.978 RESID 79 (E): HA 4.260 4.260 4.186 0.074 RESID 79 (E): C 176.160 176.160 176.801 -0.641 RESID 79 (E): CA 55.330 55.330 55.940 -0.610 RESID 79 (E): CB 29.420 29.420 28.863 0.557 RESID 79 (E): H 7.850 7.850 7.977 -0.127 RESID 80 (G): N 109.610 109.610 107.642 1.968 RESID 80 (G): C 172.820 172.820 174.071 -1.251 RESID 80 (G): CA 45.380 45.380 45.338 0.042 RESID 80 (G): H 7.800 7.800 7.688 0.112 RESID 81 (N): N 117.680 117.680 119.602 -1.922 RESID 81 (N): HA 4.710 4.710 4.747 -0.037 RESID 81 (N): C 174.110 174.110 175.346 -1.236 RESID 81 (N): CA 51.160 51.160 51.958 -0.798 RESID 81 (N): CB 40.160 40.160 39.103 1.057 RESID 81 (N): H 7.560 7.560 8.366 -0.806 RESID 82 (W): N 122.870 122.870 124.540 -1.670 RESID 82 (W): HA 5.150 5.150 4.288 0.862 RESID 82 (W): C 177.480 177.480 175.509 1.971 RESID 82 (W): CA 57.260 57.260 55.903 1.357 RESID 82 (W): H 8.480 8.480 8.207 0.273 RESID 83 (T): N 118.050 118.050 121.688 -3.638 RESID 83 (T): HA 4.820 4.820 4.566 0.254 RESID 83 (T): C 173.630 173.630 173.739 -0.109 RESID 83 (T): CA 60.470 60.470 61.753 -1.283 RESID 83 (T): CB 72.050 72.050 71.637 0.413 RESID 83 (T): H 9.280 9.280 8.317 0.963 RESID 84 (V): N 125.990 125.990 123.103 2.887 RESID 84 (V): HA 4.530 4.530 4.354 0.176 RESID 84 (V): C 175.440 175.440 175.067 0.373 RESID 84 (V): CA 64.280 64.280 62.606 1.674 RESID 84 (V): CB 31.630 31.630 32.208 -0.578 RESID 84 (V): H 9.100 9.100 8.679 0.421 RESID 85 (V): N 124.640 124.640 126.197 -1.557 RESID 85 (V): HA 4.970 4.970 4.591 0.379 RESID 85 (V): CA 58.050 58.050 59.252 -1.202 RESID 85 (V): CB 35.190 35.190 34.995 0.195 RESID 85 (V): H 7.430 7.430 8.074 -0.644 RESID 86 (P): HA 4.480 4.480 4.581 -0.101 RESID 86 (P): C 175.970 175.970 175.882 0.088 RESID 86 (P): CA 62.920 62.920 62.651 0.269 RESID 86 (P): CB 31.930 31.930 32.184 -0.254 RESID 87 (I): N 123.980 123.980 123.222 0.758 RESID 87 (I): HA 3.920 3.920 3.680 0.240 RESID 87 (I): C 175.510 175.510 175.325 0.185 RESID 87 (I): CA 60.120 60.120 59.701 0.419 RESID 87 (I): CB 37.550 37.550 36.761 0.788 RESID 87 (I): H 8.500 8.500 8.040 0.460 RESID 88 (N): N 119.050 119.050 125.479 -6.429 RESID 88 (N): HA 4.360 4.360 4.770 -0.410 RESID 88 (N): CA 52.210 52.210 52.342 -0.132 RESID 88 (N): CB 37.740 37.740 40.211 -2.471 RESID 88 (N): H 8.390 8.390 8.365 0.025 RESID 90 (T): HA 3.800 3.800 3.879 -0.079 RESID 90 (T): C 175.860 175.860 175.976 -0.116 RESID 90 (T): CA 66.300 66.300 65.802 0.498 RESID 90 (T): CB 68.380 68.380 68.840 -0.460 RESID 91 (E): N 120.430 120.430 119.349 1.081 RESID 91 (E): HA 4.110 4.110 4.051 0.059 RESID 91 (E): C 179.320 179.320 178.698 0.622 RESID 91 (E): CA 59.460 59.460 59.012 0.448 RESID 91 (E): CB 29.040 29.040 28.905 0.135 RESID 91 (E): H 9.440 9.440 8.582 0.858 RESID 92 (V): N 119.810 119.810 119.634 0.176 RESID 92 (V): HA 3.620 3.620 3.865 -0.245 RESID 92 (V): C 177.270 177.270 177.881 -0.611 RESID 92 (V): CA 65.950 65.950 64.932 1.018 RESID 92 (V): CB 31.480 31.480 31.525 -0.045 RESID 92 (V): H 7.010 7.010 7.819 -0.809 RESID 93 (V): N 120.570 120.570 120.689 -0.119 RESID 93 (V): HA 3.290 3.290 3.597 -0.307 RESID 93 (V): C 177.970 177.970 177.519 0.451 RESID 93 (V): CA 67.350 67.350 66.885 0.465 RESID 93 (V): CB 31.460 31.460 31.809 -0.349 RESID 93 (V): H 7.720 7.720 7.433 0.287 RESID 94 (E): N 118.100 118.100 118.735 -0.635 RESID 94 (E): HA 4.110 4.110 4.329 -0.219 RESID 94 (E): C 179.420 179.420 179.141 0.279 RESID 94 (E): CA 59.650 59.650 59.350 0.300 RESID 94 (E): CB 29.390 29.390 29.372 0.018 RESID 94 (E): H 8.320 8.320 8.086 0.234 RESID 95 (R): N 120.330 120.330 120.415 -0.085 RESID 95 (R): HA 4.370 4.370 4.253 0.117 RESID 95 (R): C 179.510 179.510 178.754 0.756 RESID 95 (R): CA 57.540 57.540 58.271 -0.731 RESID 95 (R): CB 29.620 29.620 29.603 0.017 RESID 95 (R): H 7.350 7.350 7.924 -0.574 RESID 96 (L): N 124.600 124.600 120.334 4.266 RESID 96 (L): HA 3.830 3.830 4.386 -0.556 RESID 96 (L): C 177.600 177.600 179.213 -1.613 RESID 96 (L): CA 59.290 59.290 57.878 1.412 RESID 96 (L): CB 39.600 39.600 41.433 -1.833 RESID 96 (L): H 8.600 8.600 7.849 0.751 RESID 97 (E): N 118.190 118.190 119.598 -1.408 RESID 97 (E): HA 3.740 3.740 4.025 -0.285 RESID 97 (E): C 177.630 177.630 178.990 -1.360 RESID 97 (E): CA 60.440 60.440 59.285 1.155 RESID 97 (E): CB 28.220 28.220 29.169 -0.950 RESID 97 (E): H 8.540 8.540 8.548 -0.008 RESID 98 (Y): N 119.160 119.160 121.852 -2.692 RESID 98 (Y): HA 4.070 4.070 4.262 -0.192 RESID 98 (Y): C 179.010 179.010 177.025 1.985 RESID 98 (Y): CA 62.120 62.120 61.484 0.636 RESID 98 (Y): CB 38.790 38.790 38.941 -0.151 RESID 98 (Y): H 8.380 8.380 7.784 0.596 RESID 99 (T): N 109.220 109.220 115.845 -6.625 RESID 99 (T): HA 4.310 4.310 4.010 0.300 RESID 99 (T): C 178.320 178.320 176.514 1.806 RESID 99 (T): CA 64.890 64.890 66.853 -1.963 RESID 99 (T): CB 69.810 69.810 68.913 0.897 RESID 99 (T): H 8.480 8.480 8.019 0.461 RESID 100 (L): N 128.250 128.250 120.424 7.826 RESID 100 (L): HA 3.540 3.540 3.496 0.044 RESID 100 (L): C 177.870 177.870 178.156 -0.286 RESID 100 (L): CA 58.200 58.200 57.827 0.373 RESID 100 (L): CB 41.460 41.460 40.643 0.817 RESID 100 (L): H 8.200 8.200 7.583 0.617 RESID 101 (R): N 118.550 118.550 119.579 -1.029 RESID 101 (R): HA 3.610 3.610 3.903 -0.293 RESID 101 (R): C 178.930 178.930 178.516 0.414 RESID 101 (R): CA 60.460 60.460 59.444 1.016 RESID 101 (R): CB 29.290 29.290 29.933 -0.643 RESID 101 (R): H 8.440 8.440 7.284 1.156 RESID 102 (E): N 119.760 119.760 119.329 0.431 RESID 102 (E): HA 3.920 3.920 3.964 -0.044 RESID 102 (E): C 178.360 178.360 178.847 -0.487 RESID 102 (E): CA 58.950 58.950 58.676 0.274 RESID 102 (E): CB 30.020 30.020 29.088 0.932 RESID 102 (E): H 7.970 7.970 7.708 0.262 RESID 103 (F): N 119.570 119.570 119.670 -0.100 RESID 103 (F): HA 3.920 3.920 4.164 -0.244 RESID 103 (F): C 175.350 175.350 176.924 -1.574 RESID 103 (F): CA 60.800 60.800 61.540 -0.740 RESID 103 (F): CB 39.540 39.540 39.168 0.372 RESID 103 (F): H 7.630 7.630 8.417 -0.787 RESID 104 (H): N 119.160 119.160 119.796 -0.636 RESID 104 (H): HA 3.030 3.030 4.160 -1.130 RESID 104 (H): C 175.460 175.460 177.039 -1.579 RESID 104 (H): CA 60.710 60.710 58.999 1.710 RESID 104 (H): CB 31.730 31.730 29.509 2.221 RESID 104 (H): H 8.800 8.800 7.562 1.238 RESID 105 (E): N 117.900 117.900 118.816 -0.916 RESID 105 (E): HA 3.440 3.440 3.405 0.035 RESID 105 (E): C 177.990 177.990 178.605 -0.615 RESID 105 (E): CA 59.610 59.610 59.249 0.361 RESID 105 (E): CB 29.300 29.300 29.466 -0.166 RESID 105 (E): H 7.890 7.890 7.610 0.280 RESID 106 (K): N 117.260 117.260 118.419 -1.159 RESID 106 (K): HA 3.970 3.970 3.904 0.066 RESID 106 (K): C 179.570 179.570 178.741 0.829 RESID 106 (K): CA 58.710 58.710 58.764 -0.054 RESID 106 (K): CB 32.780 32.780 32.094 0.686 RESID 106 (K): H 6.870 6.870 7.562 -0.692 RESID 107 (L): N 123.180 123.180 121.167 2.013 RESID 107 (L): HA 3.450 3.450 3.863 -0.413 RESID 107 (L): C 177.170 177.170 178.386 -1.216 RESID 107 (L): CA 57.340 57.340 57.375 -0.035 RESID 107 (L): CB 41.240 41.240 41.775 -0.535 RESID 107 (L): H 8.020 8.020 7.384 0.636 RESID 108 (R): N 120.070 120.070 119.341 0.729 RESID 108 (R): HA 3.410 3.410 3.749 -0.339 RESID 108 (R): C 178.460 178.460 177.971 0.489 RESID 108 (R): CA 59.640 59.640 60.444 -0.804 RESID 108 (R): CB 29.210 29.210 29.515 -0.305 RESID 108 (R): H 8.680 8.680 7.682 0.998 RESID 109 (D): N 119.480 119.480 117.971 1.509 RESID 109 (D): HA 4.310 4.310 4.370 -0.060 RESID 109 (D): C 178.900 178.900 178.416 0.484 RESID 109 (D): CA 57.140 57.140 57.164 -0.024 RESID 109 (D): CB 39.870 39.870 40.340 -0.470 RESID 109 (D): H 7.890 7.890 7.948 -0.058 RESID 110 (L): N 122.740 122.740 120.827 1.913 RESID 110 (L): HA 4.100 4.100 4.050 0.050 RESID 110 (L): C 179.830 179.830 178.156 1.674 RESID 110 (L): CA 57.680 57.680 57.650 0.030 RESID 110 (L): CB 41.290 41.290 42.017 -0.727 RESID 110 (L): H 7.650 7.650 7.134 0.516 RESID 111 (L): N 122.170 122.170 119.301 2.869 RESID 111 (L): HA 3.830 3.830 3.728 0.102 RESID 111 (L): C 179.990 179.990 179.308 0.682 RESID 111 (L): CA 58.610 58.610 57.988 0.622 RESID 111 (L): CB 39.380 39.380 41.702 -2.322 RESID 111 (L): H 8.320 8.320 8.116 0.204 RESID 112 (I): N 122.490 122.490 119.255 3.235 RESID 112 (I): HA 3.970 3.970 3.734 0.236 RESID 112 (I): C 180.930 180.930 179.227 1.703 RESID 112 (I): CA 64.660 64.660 65.207 -0.547 RESID 112 (I): CB 37.320 37.320 37.795 -0.475 RESID 112 (I): H 8.790 8.790 8.570 0.220 RESID 113 (S): N 119.860 119.860 114.449 5.411 RESID 113 (S): HA 4.400 4.400 4.262 0.138 RESID 113 (S): C 174.520 174.520 175.347 -0.827 RESID 113 (S): CA 61.390 61.390 60.344 1.046 RESID 113 (S): CB 62.630 62.630 62.958 -0.328 RESID 113 (S): H 7.720 7.720 7.720 0.000 RESID 114 (M): N 121.890 121.890 118.261 3.629 RESID 114 (M): HA 4.530 4.530 4.522 0.008 RESID 114 (M): C 173.850 173.850 175.072 -1.222 RESID 114 (M): CA 55.330 55.330 55.581 -0.251 RESID 114 (M): CB 34.040 34.040 33.804 0.236 RESID 114 (M): H 7.480 7.480 7.347 0.133 RESID 115 (E): N 114.160 114.160 116.453 -2.293 RESID 115 (E): HA 3.900 3.900 3.961 -0.061 RESID 115 (E): C 174.880 174.880 175.440 -0.560 RESID 115 (E): CA 57.270 57.270 57.097 0.173 RESID 115 (E): CB 26.510 26.510 27.115 -0.605 RESID 115 (E): H 8.110 8.110 7.837 0.273 RESID 116 (L): N 119.870 119.870 118.687 1.183 RESID 116 (L): HA 4.660 4.660 4.682 -0.022 RESID 116 (L): C 174.910 174.910 175.512 -0.602 RESID 116 (L): CA 53.100 53.100 53.324 -0.224 RESID 116 (L): CB 45.570 45.570 45.194 0.376 RESID 116 (L): H 7.970 7.970 7.652 0.318 RESID 117 (A): N 123.730 123.730 123.018 0.712 RESID 117 (A): HA 4.450 4.450 4.839 -0.389 RESID 117 (A): C 174.870 174.870 175.594 -0.724 RESID 117 (A): CA 50.870 50.870 50.291 0.579 RESID 117 (A): CB 20.700 20.700 21.400 -0.700 RESID 117 (A): H 7.530 7.530 8.374 -0.844 RESID 118 (L): N 121.610 121.610 121.252 0.358 RESID 118 (L): HA 5.480 5.480 5.566 -0.086 RESID 118 (L): C 175.560 175.560 176.875 -1.315 RESID 118 (L): CA 53.840 53.840 53.781 0.059 RESID 118 (L): CB 43.490 43.490 45.195 -1.705 RESID 118 (L): H 8.250 8.250 8.538 -0.288 RESID 119 (E): N 127.300 127.300 121.929 5.371 RESID 119 (E): HA 5.120 5.120 4.924 0.196 RESID 119 (E): C 171.510 171.510 174.503 -2.993 RESID 119 (E): CA 52.970 52.970 53.324 -0.354 RESID 119 (E): CB 32.870 32.870 32.481 0.389 RESID 119 (E): H 8.730 8.730 8.718 0.012 RESID 120 (P): HA 4.570 4.570 4.625 -0.055 RESID 120 (P): C 176.420 176.420 176.431 -0.011 RESID 120 (P): CA 61.760 61.760 62.789 -1.029 RESID 120 (P): CB 32.390 32.390 32.459 -0.069 RESID 121 (S): N 117.040 117.040 114.584 2.456 RESID 121 (S): HA 4.060 4.060 4.525 -0.465 RESID 121 (S): C 175.150 175.150 175.278 -0.128 RESID 121 (S): CA 59.230 59.230 57.501 1.729 RESID 121 (S): CB 62.970 62.970 65.505 -2.535 RESID 121 (S): H 8.690 8.690 8.237 0.453 RESID 122 (D): N 124.140 124.140 121.927 2.213 RESID 122 (D): HA 4.370 4.370 4.606 -0.236 RESID 122 (D): C 176.240 176.240 175.750 0.490 RESID 122 (D): CA 57.100 57.100 55.734 1.366 RESID 122 (D): CB 40.190 40.190 41.250 -1.060 RESID 122 (D): H 8.830 8.830 8.720 0.110 RESID 123 (D): N 115.720 115.720 117.409 -1.689 RESID 123 (D): HA 4.620 4.620 4.575 0.045 RESID 123 (D): C 174.850 174.850 175.336 -0.486 RESID 123 (D): CA 52.790 52.790 53.590 -0.800 RESID 123 (D): CB 40.270 40.270 39.746 0.524 RESID 123 (D): H 8.210 8.210 8.221 -0.011 RESID 124 (F): N 122.440 122.440 120.975 1.465 RESID 124 (F): HA 5.030 5.030 4.656 0.374 RESID 124 (F): C 174.040 174.040 174.379 -0.339 RESID 124 (F): CA 56.040 56.040 56.871 -0.831 RESID 124 (F): CB 42.170 42.170 39.927 2.243 RESID 124 (F): H 8.060 8.060 7.450 0.610 RESID 125 (N): N 126.850 126.850 125.044 1.806 RESID 125 (N): HA 4.740 4.740 4.475 0.265 RESID 125 (N): C 175.070 175.070 174.301 0.769 RESID 125 (N): CA 53.430 53.430 53.799 -0.369 RESID 125 (N): CB 39.730 39.730 39.387 0.343 RESID 125 (N): H 7.700 7.700 8.754 -1.054 RESID 126 (D): N 120.330 120.330 116.774 3.556 RESID 126 (D): HA 4.130 4.130 4.282 -0.152 RESID 126 (D): C 176.280 176.280 174.361 1.919 RESID 126 (D): CA 56.030 56.030 53.596 2.434 RESID 126 (D): CB 39.100 39.100 41.719 -2.619 RESID 126 (D): H 7.300 7.300 7.451 -0.151 RESID 127 (E): N 127.840 127.840 120.366 7.474 RESID 127 (E): HA 4.360 4.360 4.238 0.122 RESID 127 (E): CA 55.470 55.470 56.071 -0.601 RESID 127 (E): H 8.320 8.320 8.347 -0.027 RESID 128 (P): HA 4.670 4.670 4.641 0.029 RESID 128 (P): C 176.010 176.010 177.023 -1.013 RESID 128 (P): CA 63.630 63.630 62.911 0.719 RESID 128 (P): CB 31.940 31.940 32.557 -0.617 RESID 129 (V): N 122.940 122.940 117.018 5.922 RESID 129 (V): HA 3.990 3.990 4.080 -0.090 RESID 129 (V): C 173.650 173.650 176.043 -2.393 RESID 129 (V): CA 60.980 60.980 62.513 -1.533 RESID 129 (V): CB 32.130 32.130 32.059 0.071 RESID 129 (V): H 7.990 7.990 8.505 -0.515 RESID 130 (K): N 124.620 124.620 126.855 -2.235 RESID 130 (K): HA 4.510 4.510 4.253 0.257 RESID 130 (K): C 174.900 174.900 176.394 -1.494 RESID 130 (K): CA 53.150 53.150 56.176 -3.026 RESID 130 (K): CB 34.510 34.510 32.081 2.429 RESID 130 (K): H 8.240 8.240 8.362 -0.122 RESID 131 (L): HA 3.800 3.800 4.497 -0.697 RESID 131 (L): C 178.400 178.400 178.262 0.138 RESID 131 (L): CA 56.050 56.050 57.143 -1.093 RESID 131 (L): CB 40.800 40.800 42.701 -1.901 RESID 132 (S): N 115.550 115.550 114.485 1.065 RESID 132 (S): HA 4.610 4.610 4.539 0.071 RESID 132 (S): C 172.970 172.970 174.451 -1.481 RESID 132 (S): CA 58.620 58.620 57.689 0.931 RESID 132 (S): CB 63.310 63.310 62.137 1.173 RESID 132 (S): H 9.070 9.070 8.257 0.813 N HA C CA CB H RESID 3 (L): 3.385 0.109 -1.409 0.093 -1.058 0.314 RESID 4 (P): ----- -0.030 ----- 0.817 0.076 ----- RESID 5 (S): ----- 0.193 0.151 0.607 0.085 ----- RESID 6 (G): 4.847 ----- -0.704 -0.467 ----- 1.044 RESID 7 (H): -1.285 -0.264 ----- 2.681 0.759 -0.813 RESID 8 (P): ----- 0.201 1.025 -0.548 -1.178 ----- RESID 9 (K): 0.894 -0.054 -0.326 0.432 ----- 0.221 RESID 10 (S): -2.151 -0.075 -0.058 -0.520 ----- 0.528 RESID 11 (R): 0.465 -0.016 -0.377 -0.428 0.499 -1.158 RESID 12 (L): -0.049 -0.187 -0.960 -2.057 -1.784 -0.668 RESID 13 (I): -0.871 -0.140 0.159 0.355 -0.345 0.066 RESID 14 (K): 2.518 -0.018 0.741 1.597 -0.033 -0.255 RESID 15 (K): 0.970 0.122 0.339 -0.493 -0.511 -0.167 RESID 16 (F): -0.928 0.590 2.947 -3.337 0.796 0.470 RESID 17 (T): 4.286 0.415 -0.506 0.954 0.695 1.319 RESID 18 (A): -0.951 0.177 0.560 0.101 -0.126 -0.405 RESID 19 (L): -0.305 0.070 0.514 2.595 0.383 0.093 RESID 20 (G): -3.164 ----- ----- -0.593 ----- 0.436 RESID 21 (P): ----- 0.561 -1.352 0.833 -3.394 ----- RESID 22 (Y): 2.446 0.839 -0.456 -1.558 3.536 -0.466 RESID 23 (I): -4.497 -0.081 -2.322 0.011 0.280 0.530 RESID 24 (R): -0.507 ----- 0.479 -3.658 ----- -0.913 RESID 25 (E): 2.240 -0.031 -0.781 2.821 -0.412 0.485 RESID 26 (G): 4.850 ----- 1.033 0.749 ----- 0.130 RESID 27 (Q): 2.808 0.368 0.958 -1.386 2.897 -0.825 RESID 28 (C): 1.139 -0.082 -0.220 2.328 -2.981 -0.224 RESID 29 (E): 3.775 0.231 -0.654 -0.860 -0.256 -0.723 RESID 31 (N): ----- -0.154 ----- 0.759 -0.728 ----- RESID 32 (R): ----- 1.083 ----- -0.140 1.786 ----- RESID 34 (F): ----- 0.629 -0.969 0.838 2.200 ----- RESID 35 (F): 0.580 0.461 -0.387 0.408 2.050 0.785 RESID 36 (D): 0.081 0.375 ----- 1.625 0.886 1.036 RESID 37 (C): ----- -0.337 -0.066 -0.396 -2.623 ----- RESID 38 (L): 5.303 -0.346 -0.760 -0.639 -3.662 -0.080 RESID 39 (A): -3.115 -0.137 1.293 1.564 1.186 -0.713 RESID 40 (V): 1.289 -0.031 -0.729 1.396 2.124 0.715 RESID 41 (C): ----- -1.478 -0.452 1.085 -2.265 ----- RESID 42 (V): 6.170 -0.710 0.900 1.687 -0.330 -0.051 RESID 43 (N): -3.151 -0.138 1.494 -0.075 0.208 -0.193 RESID 44 (V): -0.897 -0.070 -0.230 0.437 -0.861 0.023 RESID 45 (K): 2.302 -0.058 ----- 1.121 -0.327 -0.244 RESID 46 (P): ----- -0.073 -1.595 0.788 -0.351 ----- RESID 47 (A): 3.442 0.200 -2.041 -0.969 -1.023 -0.190 RESID 48 (P): ----- -0.428 0.022 1.419 0.111 ----- RESID 49 (E): -2.113 0.218 -0.513 -0.523 -0.202 0.557 RESID 50 (K): 2.694 0.056 -1.324 -0.669 0.448 1.002 RESID 51 (R): -1.931 0.030 -0.526 0.001 0.586 -0.155 RESID 52 (E): -2.236 0.478 0.821 -0.196 ----- 0.984 RESID 53 (F): -3.244 0.120 0.139 1.329 2.230 0.797 RESID 54 (W): 1.876 1.131 1.959 -1.162 1.508 0.396 RESID 55 (G): 0.860 ----- ----- 2.782 ----- 1.245 RESID 57 (W): ----- 0.403 ----- 2.762 ----- ----- RESID 58 (M): -1.396 -0.660 ----- 0.457 1.319 1.056 RESID 59 (E): ----- 0.443 0.590 -0.209 ----- ----- RESID 60 (L): 7.916 0.976 1.227 -0.783 1.879 1.221 RESID 61 (E): 3.517 0.351 -0.513 -0.145 -1.326 1.011 RESID 62 (A): 0.564 0.152 -0.729 0.040 2.240 0.360 RESID 63 (Q): 0.819 0.374 -1.488 -0.473 -1.381 0.255 RESID 64 (E): 1.966 -0.495 0.043 2.471 -0.530 0.230 RESID 65 (K): -0.639 0.225 0.974 -0.956 0.786 0.901 RESID 66 (R): -3.089 0.800 -0.367 -2.145 -1.541 -0.076 RESID 67 (F): 1.949 0.767 1.903 -0.905 -2.162 -0.025 RESID 68 (T): -4.739 1.493 1.875 -1.864 -1.135 0.486 RESID 69 (Y): -3.415 1.163 0.189 -1.095 3.604 -0.520 RESID 70 (R): -6.392 1.059 1.422 0.199 -1.764 -0.099 RESID 71 (Y): 0.411 ----- ----- -0.011 ----- 1.119 RESID 72 (Q): ----- -0.270 ----- 0.544 -2.307 ----- RESID 73 (F): ----- 1.306 1.395 -4.554 -0.928 ----- RESID 74 (G): -2.290 ----- ----- 2.033 ----- 1.632 RESID 75 (L): ----- 0.369 0.239 -1.056 0.599 ----- RESID 76 (F): 10.620 -0.896 1.128 0.837 ----- 1.593 RESID 77 (D): -0.984 -0.324 1.844 0.657 -0.363 -0.087 RESID 78 (K): -0.205 0.171 -0.199 -1.354 -0.929 0.582 RESID 79 (E): 1.978 0.074 -0.641 -0.610 0.557 -0.127 RESID 80 (G): 1.968 ----- -1.251 0.042 ----- 0.112 RESID 81 (N): -1.922 -0.037 -1.236 -0.798 1.057 -0.806 RESID 82 (W): -1.670 0.862 1.971 1.357 ----- 0.273 RESID 83 (T): -3.638 0.254 -0.109 -1.283 0.413 0.963 RESID 84 (V): 2.887 0.176 0.373 1.674 -0.578 0.421 RESID 85 (V): -1.557 0.379 ----- -1.202 0.195 -0.644 RESID 86 (P): ----- -0.101 0.088 0.269 -0.254 ----- RESID 87 (I): 0.758 0.240 0.185 0.419 0.788 0.460 RESID 88 (N): -6.429 -0.410 ----- -0.132 -2.471 0.025 RESID 90 (T): ----- -0.079 -0.116 0.498 -0.460 ----- RESID 91 (E): 1.081 0.059 0.622 0.448 0.135 0.858 RESID 92 (V): 0.176 -0.245 -0.611 1.018 -0.045 -0.809 RESID 93 (V): -0.119 -0.307 0.451 0.465 -0.349 0.287 RESID 94 (E): -0.635 -0.219 0.279 0.300 0.018 0.234 RESID 95 (R): -0.085 0.117 0.756 -0.731 0.017 -0.574 RESID 96 (L): 4.266 -0.556 -1.613 1.412 -1.833 0.751 RESID 97 (E): -1.408 -0.285 -1.360 1.155 -0.950 -0.008 RESID 98 (Y): -2.692 -0.192 1.985 0.636 -0.151 0.596 RESID 99 (T): -6.625 0.300 1.806 -1.963 0.897 0.461 RESID 100 (L): 7.826 0.044 -0.286 0.373 0.817 0.617 RESID 101 (R): -1.029 -0.293 0.414 1.016 -0.643 1.156 RESID 102 (E): 0.431 -0.044 -0.487 0.274 0.932 0.262 RESID 103 (F): -0.100 -0.244 -1.574 -0.740 0.372 -0.787 RESID 104 (H): -0.636 -1.130 -1.579 1.710 2.221 1.238 RESID 105 (E): -0.916 0.035 -0.615 0.361 -0.166 0.280 RESID 106 (K): -1.159 0.066 0.829 -0.054 0.686 -0.692 RESID 107 (L): 2.013 -0.413 -1.216 -0.035 -0.535 0.636 RESID 108 (R): 0.729 -0.339 0.489 -0.804 -0.305 0.998 RESID 109 (D): 1.509 -0.060 0.484 -0.024 -0.470 -0.058 RESID 110 (L): 1.913 0.050 1.674 0.030 -0.727 0.516 RESID 111 (L): 2.869 0.102 0.682 0.622 -2.322 0.204 RESID 112 (I): 3.235 0.236 1.703 -0.547 -0.475 0.220 RESID 113 (S): 5.411 0.138 -0.827 1.046 -0.328 0.000 RESID 114 (M): 3.629 0.008 -1.222 -0.251 0.236 0.133 RESID 115 (E): -2.293 -0.061 -0.560 0.173 -0.605 0.273 RESID 116 (L): 1.183 -0.022 -0.602 -0.224 0.376 0.318 RESID 117 (A): 0.712 -0.389 -0.724 0.579 -0.700 -0.844 RESID 118 (L): 0.358 -0.086 -1.315 0.059 -1.705 -0.288 RESID 119 (E): 5.371 0.196 -2.993 -0.354 0.389 0.012 RESID 120 (P): ----- -0.055 -0.011 -1.029 -0.069 ----- RESID 121 (S): 2.456 -0.465 -0.128 1.729 -2.535 0.453 RESID 122 (D): 2.213 -0.236 0.490 1.366 -1.060 0.110 RESID 123 (D): -1.689 0.045 -0.486 -0.800 0.524 -0.011 RESID 124 (F): 1.465 0.374 -0.339 -0.831 2.243 0.610 RESID 125 (N): 1.806 0.265 0.769 -0.369 0.343 -1.054 RESID 126 (D): 3.556 -0.152 1.919 2.434 -2.619 -0.151 RESID 127 (E): 7.474 0.122 ----- -0.601 ----- -0.027 RESID 128 (P): ----- 0.029 -1.013 0.719 -0.617 ----- RESID 129 (V): 5.922 -0.090 -2.393 -1.533 0.071 -0.515 RESID 130 (K): -2.235 0.257 -1.494 -3.026 2.429 -0.122 RESID 131 (L): ----- -0.697 0.138 -1.093 -1.901 ----- RESID 132 (S): 1.065 0.071 -1.481 0.931 1.173 0.813 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 106 Average Difference: -0.731 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 131 Average Difference: -0.087 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 111 Average Difference: 0.048 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 127 Average Difference: -0.105 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 111 Average Difference: 0.115 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 106 Average Difference: -0.208 +/- 0.618 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 114.283 3.997 RESID 2 (T): HA 4.550 4.550 4.638 -0.088 RESID 2 (T): C 174.150 174.150 174.382 -0.232 RESID 2 (T): CA 61.600 61.600 60.848 0.752 RESID 2 (T): CB 69.970 69.970 70.070 -0.100 RESID 2 (T): H 8.470 8.470 8.161 0.309 RESID 3 (L): N 125.130 125.130 121.512 3.618 RESID 3 (L): HA 4.660 4.660 4.477 0.183 RESID 3 (L): C 176.690 176.690 178.007 -1.317 RESID 3 (L): CA 53.540 53.540 53.721 -0.181 RESID 3 (L): CB 40.050 40.050 40.946 -0.896 RESID 3 (L): H 8.580 8.580 8.149 0.431 RESID 4 (P): HA 4.360 4.360 4.367 -0.007 RESID 4 (P): CA 65.470 65.470 64.382 1.087 RESID 4 (P): CB 31.890 31.890 31.705 0.185 RESID 5 (S): HA 4.580 4.580 4.397 0.183 RESID 5 (S): C 175.510 175.510 175.695 -0.185 RESID 5 (S): CA 59.410 59.410 58.670 0.740 RESID 5 (S): CB 63.110 63.110 63.367 -0.257 RESID 6 (G): N 112.010 112.010 109.607 2.403 RESID 6 (G): C 173.300 173.300 174.204 -0.904 RESID 6 (G): CA 44.530 44.530 44.950 -0.420 RESID 6 (G): H 8.620 8.620 7.746 0.874 RESID 7 (H): N 119.440 119.440 121.543 -2.103 RESID 7 (H): HA 4.680 4.680 4.917 -0.237 RESID 7 (H): CA 56.340 56.340 53.768 2.572 RESID 7 (H): CB 31.030 31.030 30.431 0.599 RESID 7 (H): H 7.170 7.170 7.979 -0.809 RESID 8 (P): HA 4.790 4.790 4.503 0.287 RESID 8 (P): C 178.140 178.140 177.552 0.588 RESID 8 (P): CA 62.850 62.850 62.988 -0.138 RESID 8 (P): CB 31.980 31.980 33.190 -1.210 RESID 9 (K): N 127.570 127.570 125.168 2.402 RESID 9 (K): HA 4.170 4.170 4.242 -0.072 RESID 9 (K): C 178.050 178.050 179.050 -1.000 RESID 9 (K): CA 60.830 60.830 60.265 0.565 RESID 9 (K): H 9.000 9.000 8.885 0.115 RESID 10 (S): N 113.610 113.610 114.862 -1.252 RESID 10 (S): HA 4.120 4.120 4.276 -0.156 RESID 10 (S): C 176.750 176.750 176.809 -0.059 RESID 10 (S): CA 61.050 61.050 61.490 -0.440 RESID 10 (S): H 9.170 9.170 8.658 0.512 RESID 11 (R): N 122.220 122.220 121.367 0.853 RESID 11 (R): HA 4.150 4.150 4.177 -0.027 RESID 11 (R): C 177.890 177.890 178.247 -0.357 RESID 11 (R): CA 58.280 58.280 58.354 -0.074 RESID 11 (R): CB 30.010 30.010 29.863 0.147 RESID 11 (R): H 7.100 7.100 8.014 -0.914 RESID 12 (L): N 121.360 121.360 121.302 0.058 RESID 12 (L): HA 3.570 3.570 3.586 -0.016 RESID 12 (L): C 177.890 177.890 178.398 -0.508 RESID 12 (L): CA 56.000 56.000 57.867 -1.867 RESID 12 (L): CB 39.440 39.440 41.093 -1.653 RESID 12 (L): H 7.220 7.220 7.860 -0.640 RESID 13 (I): N 118.920 118.920 118.414 0.506 RESID 13 (I): HA 3.770 3.770 3.898 -0.128 RESID 13 (I): C 179.060 179.060 178.667 0.393 RESID 13 (I): CA 65.130 65.130 64.417 0.713 RESID 13 (I): CB 36.430 36.430 36.693 -0.263 RESID 13 (I): H 8.590 8.590 8.642 -0.052 RESID 14 (K): N 121.950 121.950 119.503 2.447 RESID 14 (K): HA 4.130 4.130 4.011 0.119 RESID 14 (K): C 179.810 179.810 178.857 0.953 RESID 14 (K): CA 60.060 60.060 58.950 1.110 RESID 14 (K): CB 32.080 32.080 32.306 -0.226 RESID 14 (K): H 7.730 7.730 7.428 0.302 RESID 15 (K): N 119.750 119.750 118.556 1.194 RESID 15 (K): HA 4.120 4.120 3.995 0.125 RESID 15 (K): C 179.700 179.700 179.462 0.238 RESID 15 (K): CA 58.730 58.730 58.888 -0.158 RESID 15 (K): CB 31.950 31.950 31.897 0.053 RESID 15 (K): H 7.800 7.800 7.790 0.010 RESID 16 (F): N 117.660 117.660 118.826 -1.166 RESID 16 (F): HA 4.760 4.760 4.381 0.379 RESID 16 (F): C 180.960 180.960 177.950 3.010 RESID 16 (F): CA 56.640 56.640 58.895 -2.255 RESID 16 (F): CB 38.800 38.800 37.858 0.942 RESID 16 (F): H 9.130 9.130 8.585 0.545 RESID 17 (T): N 120.130 120.130 115.520 4.610 RESID 17 (T): HA 4.370 4.370 4.191 0.179 RESID 17 (T): C 175.550 175.550 175.940 -0.390 RESID 17 (T): CA 66.840 66.840 65.500 1.340 RESID 17 (T): CB 68.920 68.920 68.409 0.511 RESID 17 (T): H 8.940 8.940 7.367 1.573 RESID 18 (A): N 122.170 122.170 122.958 -0.788 RESID 18 (A): HA 4.380 4.380 4.284 0.096 RESID 18 (A): C 178.110 178.110 177.568 0.542 RESID 18 (A): CA 53.390 53.390 53.752 -0.362 RESID 18 (A): CB 18.300 18.300 18.270 0.030 RESID 18 (A): H 7.310 7.310 7.791 -0.481 RESID 19 (L): N 116.080 116.080 116.689 -0.609 RESID 19 (L): HA 4.370 4.370 4.467 -0.097 RESID 19 (L): C 176.620 176.620 176.260 0.360 RESID 19 (L): CA 56.630 56.630 53.937 2.693 RESID 19 (L): CB 42.420 42.420 41.999 0.421 RESID 19 (L): H 7.580 7.580 7.248 0.332 RESID 20 (G): N 103.280 103.280 106.174 -2.894 RESID 20 (G): CA 44.060 44.060 44.749 -0.689 RESID 20 (G): H 7.650 7.650 7.290 0.360 RESID 21 (P): HA 4.870 4.870 4.599 0.271 RESID 21 (P): C 174.850 174.850 176.507 -1.657 RESID 21 (P): CA 63.140 63.140 62.507 0.633 RESID 21 (P): CB 28.900 28.900 32.550 -3.650 RESID 22 (Y): N 120.690 120.690 117.586 3.104 RESID 22 (Y): HA 5.180 5.180 4.329 0.851 RESID 22 (Y): C 176.340 176.340 176.808 -0.468 RESID 22 (Y): CA 57.780 57.780 59.512 -1.732 RESID 22 (Y): CB 41.500 41.500 38.532 2.968 RESID 22 (Y): H 7.680 7.680 8.575 -0.895 RESID 23 (I): N 119.130 119.130 123.303 -4.173 RESID 23 (I): HA 4.120 4.120 4.094 0.026 RESID 23 (I): C 174.210 174.210 176.139 -1.929 RESID 23 (I): CA 61.830 61.830 60.858 0.973 RESID 23 (I): CB 38.500 38.500 38.551 -0.051 RESID 23 (I): H 8.860 8.860 8.544 0.316 RESID 24 (R): N 126.540 126.540 128.191 -1.651 RESID 24 (R): C 177.290 177.290 176.289 1.001 RESID 24 (R): CA 52.090 52.090 56.016 -3.926 RESID 24 (R): H 8.100 8.100 8.659 -0.559 RESID 25 (E): N 126.990 126.990 123.927 3.063 RESID 25 (E): HA 4.100 4.100 4.265 -0.165 RESID 25 (E): C 176.780 176.780 175.856 0.924 RESID 25 (E): CA 60.860 60.860 57.211 3.649 RESID 25 (E): CB 29.650 29.650 30.387 -0.737 RESID 25 (E): H 9.400 9.400 8.110 1.290 RESID 26 (G): N 109.830 109.830 107.315 2.515 RESID 26 (G): C 174.380 174.380 172.858 1.522 RESID 26 (G): CA 45.520 45.520 45.185 0.335 RESID 26 (G): H 8.070 8.070 8.300 -0.230 RESID 27 (Q): N 117.670 117.670 121.377 -3.707 RESID 27 (Q): HA 4.310 4.310 4.708 -0.398 RESID 27 (Q): C 175.350 175.350 175.205 0.145 RESID 27 (Q): CA 55.320 55.320 55.180 0.140 RESID 27 (Q): CB 29.340 29.340 28.640 0.700 RESID 27 (Q): H 7.690 7.690 8.461 -0.771 RESID 28 (C): N 119.770 119.770 118.735 1.035 RESID 28 (C): HA 4.540 4.540 4.769 -0.229 RESID 28 (C): C 173.480 173.480 174.676 -1.196 RESID 28 (C): CA 58.810 58.810 57.596 1.214 RESID 28 (C): CB 27.070 27.070 30.360 -3.290 RESID 28 (C): H 7.510 7.510 7.832 -0.322 RESID 29 (E): N 124.370 124.370 121.522 2.848 RESID 29 (E): HA 4.540 4.540 4.235 0.305 RESID 29 (E): C 174.810 174.810 176.185 -1.375 RESID 29 (E): CA 55.560 55.560 56.927 -1.367 RESID 29 (E): CB 30.030 30.030 30.052 -0.022 RESID 29 (E): H 7.840 7.840 8.471 -0.631 RESID 31 (N): HA 4.580 4.580 4.714 -0.134 RESID 31 (N): CA 53.450 53.450 51.922 1.528 RESID 31 (N): CB 39.200 39.200 41.189 -1.989 RESID 32 (R): HA 5.510 5.510 4.635 0.875 RESID 32 (R): CA 55.050 55.050 54.809 0.241 RESID 32 (R): CB 33.480 33.480 32.538 0.942 RESID 34 (F): HA 5.240 5.240 4.921 0.319 RESID 34 (F): C 172.210 172.210 174.778 -2.568 RESID 34 (F): CA 57.690 57.690 56.904 0.786 RESID 34 (F): CB 44.100 44.100 42.947 1.153 RESID 35 (F): N 125.800 125.800 119.078 6.722 RESID 35 (F): HA 5.170 5.170 4.754 0.416 RESID 35 (F): C 173.110 173.110 173.743 -0.633 RESID 35 (F): CA 54.860 54.860 57.316 -2.456 RESID 35 (F): CB 43.250 43.250 42.778 0.472 RESID 35 (F): H 8.660 8.660 8.712 -0.052 RESID 36 (D): N 120.960 120.960 124.617 -3.657 RESID 36 (D): HA 4.580 4.580 4.464 0.116 RESID 36 (D): CA 54.160 54.160 53.212 0.948 RESID 36 (D): CB 41.030 41.030 41.463 -0.433 RESID 36 (D): H 9.370 9.370 8.506 0.864 RESID 37 (C): HA 3.990 3.990 4.438 -0.448 RESID 37 (C): C 173.460 173.460 173.141 0.319 RESID 37 (C): CA 57.610 57.610 57.536 0.074 RESID 37 (C): CB 27.170 27.170 28.049 -0.879 RESID 38 (L): N 131.890 131.890 128.770 3.120 RESID 38 (L): HA 4.210 4.210 4.756 -0.546 RESID 38 (L): C 175.570 175.570 176.380 -0.810 RESID 38 (L): CA 53.530 53.530 54.446 -0.916 RESID 38 (L): CB 37.270 37.270 43.597 -6.327 RESID 38 (L): H 8.430 8.430 8.676 -0.246 RESID 39 (A): N 127.100 127.100 129.050 -1.950 RESID 39 (A): HA 4.340 4.340 4.712 -0.372 RESID 39 (A): C 178.500 178.500 176.555 1.945 RESID 39 (A): CA 55.380 55.380 52.838 2.542 RESID 39 (A): CB 21.110 21.110 21.294 -0.184 RESID 39 (A): H 7.960 7.960 8.929 -0.969 RESID 40 (V): N 116.260 116.260 113.416 2.844 RESID 40 (V): HA 4.620 4.620 4.677 -0.057 RESID 40 (V): C 173.990 173.990 173.859 0.131 RESID 40 (V): CA 60.940 60.940 61.092 -0.152 RESID 40 (V): CB 36.480 36.480 35.032 1.448 RESID 40 (V): H 8.590 8.590 7.988 0.602 RESID 41 (C): HA 3.880 3.880 4.961 -1.081 RESID 41 (C): C 174.640 174.640 175.858 -1.218 RESID 41 (C): CA 59.280 59.280 57.944 1.336 RESID 41 (C): CB 26.700 26.700 30.355 -3.655 RESID 42 (V): N 131.320 131.320 127.955 3.365 RESID 42 (V): HA 3.480 3.480 4.423 -0.943 RESID 42 (V): C 176.270 176.270 175.339 0.931 RESID 42 (V): CA 65.390 65.390 62.542 2.848 RESID 42 (V): CB 31.840 31.840 31.791 0.049 RESID 42 (V): H 8.610 8.610 8.160 0.450 RESID 43 (N): N 116.070 116.070 116.930 -0.860 RESID 43 (N): HA 4.790 4.790 4.877 -0.087 RESID 43 (N): C 175.160 175.160 173.931 1.229 RESID 43 (N): CA 52.690 52.690 53.472 -0.782 RESID 43 (N): CB 39.940 39.940 41.142 -1.202 RESID 43 (N): H 7.280 7.280 7.521 -0.241 RESID 44 (V): N 121.350 121.350 117.901 3.449 RESID 44 (V): HA 4.120 4.120 4.502 -0.382 RESID 44 (V): C 175.460 175.460 175.282 0.178 RESID 44 (V): CA 61.930 61.930 61.221 0.709 RESID 44 (V): CB 31.630 31.630 31.690 -0.060 RESID 44 (V): H 8.520 8.520 8.586 -0.066 RESID 45 (K): N 123.190 123.190 120.637 2.553 RESID 45 (K): HA 4.210 4.210 4.331 -0.121 RESID 45 (K): CA 59.080 59.080 58.112 0.968 RESID 45 (K): CB 30.500 30.500 30.279 0.221 RESID 45 (K): H 8.100 8.100 7.959 0.141 RESID 46 (P): HA 4.370 4.370 4.424 -0.054 RESID 46 (P): C 174.380 174.380 175.849 -1.469 RESID 46 (P): CA 63.060 63.060 62.389 0.671 RESID 46 (P): CB 31.660 31.660 32.071 -0.411 RESID 47 (A): N 124.500 124.500 120.868 3.632 RESID 47 (A): HA 4.470 4.470 4.306 0.164 RESID 47 (A): C 176.130 176.130 177.889 -1.759 RESID 47 (A): CA 50.740 50.740 51.482 -0.742 RESID 47 (A): CB 17.300 17.300 18.016 -0.716 RESID 47 (A): H 8.300 8.300 8.371 -0.071 RESID 48 (P): HA 3.810 3.810 4.280 -0.470 RESID 48 (P): C 178.270 178.270 178.391 -0.121 RESID 48 (P): CA 66.150 66.150 65.072 1.078 RESID 48 (P): CB 31.990 31.990 31.900 0.090 RESID 49 (E): N 116.300 116.300 119.337 -3.037 RESID 49 (E): HA 4.290 4.290 4.117 0.173 RESID 49 (E): C 176.550 176.550 176.984 -0.434 RESID 49 (E): CA 58.120 58.120 58.366 -0.246 RESID 49 (E): CB 28.290 28.290 28.659 -0.368 RESID 49 (E): H 9.390 9.390 8.948 0.442 RESID 50 (K): N 120.030 120.030 115.756 4.274 RESID 50 (K): HA 4.460 4.460 4.325 0.135 RESID 50 (K): C 175.070 175.070 175.897 -0.827 RESID 50 (K): CA 54.670 54.670 54.868 -0.198 RESID 50 (K): CB 33.170 33.170 32.482 0.688 RESID 50 (K): H 8.350 8.350 7.295 1.055 RESID 51 (R): N 119.720 119.720 121.246 -1.526 RESID 51 (R): HA 4.300 4.300 4.065 0.235 RESID 51 (R): C 174.530 174.530 174.557 -0.027 RESID 51 (R): CA 56.690 56.690 56.401 0.289 RESID 51 (R): CB 32.000 32.000 31.312 0.688 RESID 51 (R): H 7.220 7.220 7.203 0.017 RESID 52 (E): N 119.700 119.700 120.512 -0.812 RESID 52 (E): HA 4.690 4.690 4.271 0.419 RESID 52 (E): C 175.260 175.260 175.200 0.060 RESID 52 (E): CA 54.730 54.730 54.974 -0.244 RESID 52 (E): H 8.690 8.690 8.240 0.450 RESID 53 (F): N 116.950 116.950 119.432 -2.482 RESID 53 (F): HA 5.160 5.160 4.728 0.432 RESID 53 (F): C 174.970 174.970 174.649 0.321 RESID 53 (F): CA 56.960 56.960 55.737 1.223 RESID 53 (F): CB 44.210 44.210 42.325 1.885 RESID 53 (F): H 8.590 8.590 8.409 0.181 RESID 54 (W): N 123.100 123.100 120.243 2.857 RESID 54 (W): HA 5.900 5.900 4.785 1.115 RESID 54 (W): C 177.820 177.820 176.115 1.705 RESID 54 (W): CA 56.240 56.240 57.806 -1.566 RESID 54 (W): CB 31.870 31.870 30.683 1.187 RESID 54 (W): H 9.520 9.520 9.074 0.446 RESID 55 (G): N 110.840 110.840 108.578 2.262 RESID 55 (G): CA 47.240 47.240 45.625 1.615 RESID 55 (G): H 9.550 9.550 8.448 1.102 RESID 57 (W): HA 5.210 5.210 5.074 0.136 RESID 57 (W): CA 57.700 57.700 55.681 2.019 RESID 58 (M): N 122.630 122.630 124.230 -1.600 RESID 58 (M): HA 4.370 4.370 5.076 -0.706 RESID 58 (M): CA 55.230 55.230 54.628 0.602 RESID 58 (M): CB 35.910 35.910 35.187 0.723 RESID 58 (M): H 9.680 9.680 8.740 0.940 RESID 59 (E): HA 5.430 5.430 5.066 0.364 RESID 59 (E): C 175.570 175.570 175.101 0.469 RESID 59 (E): CA 54.260 54.260 54.826 -0.566 RESID 60 (L): N 126.920 126.920 119.496 7.424 RESID 60 (L): HA 6.060 6.060 4.946 1.114 RESID 60 (L): C 176.470 176.470 174.856 1.614 RESID 60 (L): CA 52.610 52.610 53.630 -1.020 RESID 60 (L): CB 47.480 47.480 45.252 2.228 RESID 60 (L): H 9.610 9.610 8.376 1.234 RESID 61 (E): N 123.560 123.560 120.587 2.973 RESID 61 (E): HA 5.180 5.180 4.622 0.558 RESID 61 (E): C 174.930 174.930 175.755 -0.825 RESID 61 (E): CA 55.050 55.050 54.996 0.054 RESID 61 (E): CB 32.200 32.200 31.990 0.210 RESID 61 (E): H 9.070 9.070 8.725 0.345 RESID 62 (A): N 129.830 129.830 129.344 0.486 RESID 62 (A): HA 3.120 3.120 3.175 -0.055 RESID 62 (A): C 175.760 175.760 177.044 -1.284 RESID 62 (A): CA 52.680 52.680 52.495 0.185 RESID 62 (A): CB 21.330 21.330 18.777 2.553 RESID 62 (A): H 9.030 9.030 8.601 0.429 RESID 63 (Q): N 122.550 122.550 124.908 -2.358 RESID 63 (Q): HA 4.750 4.750 4.089 0.661 RESID 63 (Q): C 175.470 175.470 177.173 -1.703 RESID 63 (Q): CA 53.940 53.940 55.363 -1.423 RESID 63 (Q): CB 29.650 29.650 29.716 -0.066 RESID 63 (Q): H 8.170 8.170 8.151 0.019 RESID 64 (E): N 120.760 120.760 119.183 1.577 RESID 64 (E): HA 3.550 3.550 4.004 -0.454 RESID 64 (E): C 176.740 176.740 176.413 0.327 RESID 64 (E): CA 61.340 61.340 59.086 2.254 RESID 64 (E): CB 29.620 29.620 29.892 -0.272 RESID 64 (E): H 8.730 8.730 8.628 0.102 RESID 65 (K): N 112.820 112.820 112.751 0.069 RESID 65 (K): HA 4.630 4.630 4.405 0.225 RESID 65 (K): C 175.960 175.960 174.667 1.293 RESID 65 (K): CA 54.790 54.790 55.665 -0.875 RESID 65 (K): CB 33.300 33.300 32.385 0.915 RESID 65 (K): H 8.750 8.750 7.813 0.937 RESID 66 (R): N 115.100 115.100 118.048 -2.948 RESID 66 (R): HA 5.300 5.300 4.569 0.731 RESID 66 (R): C 172.980 172.980 173.587 -0.607 RESID 66 (R): CA 53.530 53.530 55.688 -2.158 RESID 66 (R): CB 33.000 33.000 34.450 -1.450 RESID 66 (R): H 7.520 7.520 7.608 -0.088 RESID 67 (F): N 119.960 119.960 118.227 1.733 RESID 67 (F): HA 5.740 5.740 4.992 0.748 RESID 67 (F): C 176.040 176.040 175.115 0.925 RESID 67 (F): CA 56.120 56.120 57.228 -1.108 RESID 67 (F): CB 41.950 41.950 43.957 -2.007 RESID 67 (F): H 9.220 9.220 9.095 0.125 RESID 68 (T): N 111.030 111.030 115.750 -4.720 RESID 68 (T): HA 6.310 6.310 4.925 1.385 RESID 68 (T): C 175.340 175.340 172.705 2.635 RESID 68 (T): CA 57.990 57.990 59.935 -1.945 RESID 68 (T): CB 70.260 70.260 70.748 -0.487 RESID 68 (T): H 9.200 9.200 8.392 0.808 RESID 69 (Y): N 115.700 115.700 121.912 -6.212 RESID 69 (Y): HA 6.090 6.090 4.852 1.238 RESID 69 (Y): C 173.310 173.310 172.200 1.110 RESID 69 (Y): CA 55.500 55.500 57.082 -1.582 RESID 69 (Y): CB 44.600 44.600 39.993 4.606 RESID 69 (Y): H 8.190 8.190 8.213 -0.023 RESID 70 (R): N 115.070 115.070 119.089 -4.019 RESID 70 (R): HA 5.510 5.510 3.850 1.660 RESID 70 (R): C 175.220 175.220 173.986 1.234 RESID 70 (R): CA 55.150 55.150 54.597 0.553 RESID 70 (R): CB 32.780 32.780 32.377 0.403 RESID 70 (R): H 8.160 8.160 8.361 -0.201 RESID 71 (Y): N 118.750 118.750 118.013 0.737 RESID 71 (Y): CA 56.120 56.120 56.483 -0.363 RESID 71 (Y): H 9.220 9.220 7.765 1.455 RESID 72 (Q): HA 4.420 4.420 4.573 -0.153 RESID 72 (Q): CA 54.850 54.850 54.558 0.292 RESID 72 (Q): CB 30.990 30.990 32.150 -1.160 RESID 73 (F): HA 5.830 5.830 4.650 1.180 RESID 73 (F): C 177.280 177.280 176.031 1.249 RESID 73 (F): CA 53.680 53.680 57.881 -4.201 RESID 73 (F): CB 39.800 39.800 40.816 -1.016 RESID 74 (G): N 108.520 108.520 111.756 -3.236 RESID 74 (G): CA 47.480 47.480 45.504 1.976 RESID 74 (G): H 9.350 9.350 8.031 1.319 RESID 75 (L): HA 5.370 5.370 5.042 0.328 RESID 75 (L): C 174.270 174.270 174.886 -0.616 RESID 75 (L): CA 53.790 53.790 55.029 -1.239 RESID 75 (L): CB 46.860 46.860 46.656 0.204 RESID 76 (F): N 135.230 135.230 126.298 8.932 RESID 76 (F): HA 4.340 4.340 4.942 -0.602 RESID 76 (F): C 174.690 174.690 173.788 0.902 RESID 76 (F): CA 56.900 56.900 55.326 1.574 RESID 76 (F): H 9.840 9.840 9.413 0.427 RESID 77 (D): N 125.580 125.580 127.293 -1.713 RESID 77 (D): HA 4.330 4.330 4.385 -0.055 RESID 77 (D): C 178.310 178.310 176.012 2.298 RESID 77 (D): CA 52.750 52.750 52.712 0.038 RESID 77 (D): CB 42.460 42.460 43.010 -0.550 RESID 77 (D): H 7.940 7.940 8.090 -0.150 RESID 78 (K): N 116.610 116.610 115.808 0.802 RESID 78 (K): HA 4.090 4.090 3.819 0.271 RESID 78 (K): C 176.910 176.910 177.107 -0.197 RESID 78 (K): CA 57.580 57.580 58.065 -0.485 RESID 78 (K): CB 31.030 31.030 31.911 -0.881 RESID 78 (K): H 9.030 9.030 8.210 0.820 RESID 79 (E): N 120.510 120.510 117.917 2.593 RESID 79 (E): HA 4.260 4.260 4.246 0.014 RESID 79 (E): C 176.160 176.160 176.053 0.107 RESID 79 (E): CA 55.330 55.330 55.638 -0.308 RESID 79 (E): CB 29.420 29.420 29.733 -0.313 RESID 79 (E): H 7.850 7.850 7.739 0.111 RESID 80 (G): N 109.610 109.610 107.383 2.227 RESID 80 (G): C 172.820 172.820 174.012 -1.192 RESID 80 (G): CA 45.380 45.380 45.313 0.067 RESID 80 (G): H 7.800 7.800 7.906 -0.106 RESID 81 (N): N 117.680 117.680 119.157 -1.477 RESID 81 (N): HA 4.710 4.710 4.914 -0.204 RESID 81 (N): C 174.110 174.110 174.919 -0.809 RESID 81 (N): CA 51.160 51.160 51.775 -0.615 RESID 81 (N): CB 40.160 40.160 39.534 0.626 RESID 81 (N): H 7.560 7.560 8.597 -1.037 RESID 82 (W): N 122.870 122.870 122.860 0.010 RESID 82 (W): HA 5.150 5.150 4.085 1.065 RESID 82 (W): C 177.480 177.480 175.295 2.185 RESID 82 (W): CA 57.260 57.260 56.600 0.660 RESID 82 (W): H 8.480 8.480 8.410 0.070 RESID 83 (T): N 118.050 118.050 121.269 -3.219 RESID 83 (T): HA 4.820 4.820 4.322 0.498 RESID 83 (T): C 173.630 173.630 173.755 -0.125 RESID 83 (T): CA 60.470 60.470 61.899 -1.429 RESID 83 (T): CB 72.050 72.050 70.591 1.458 RESID 83 (T): H 9.280 9.280 8.678 0.602 RESID 84 (V): N 125.990 125.990 123.617 2.373 RESID 84 (V): HA 4.530 4.530 4.294 0.236 RESID 84 (V): C 175.440 175.440 175.620 -0.180 RESID 84 (V): CA 64.280 64.280 63.472 0.808 RESID 84 (V): CB 31.630 31.630 32.124 -0.494 RESID 84 (V): H 9.100 9.100 8.396 0.705 RESID 85 (V): N 124.640 124.640 128.150 -3.510 RESID 85 (V): HA 4.970 4.970 4.634 0.336 RESID 85 (V): CA 58.050 58.050 59.035 -0.985 RESID 85 (V): CB 35.190 35.190 35.755 -0.565 RESID 85 (V): H 7.430 7.430 8.405 -0.975 RESID 86 (P): HA 4.480 4.480 4.655 -0.175 RESID 86 (P): C 175.970 175.970 175.941 0.029 RESID 86 (P): CA 62.920 62.920 62.514 0.406 RESID 86 (P): CB 31.930 31.930 32.218 -0.288 RESID 87 (I): N 123.980 123.980 121.505 2.475 RESID 87 (I): HA 3.920 3.920 3.798 0.122 RESID 87 (I): C 175.510 175.510 175.498 0.012 RESID 87 (I): CA 60.120 60.120 60.184 -0.065 RESID 87 (I): CB 37.550 37.550 37.684 -0.134 RESID 87 (I): H 8.500 8.500 8.135 0.365 RESID 88 (N): N 119.050 119.050 125.855 -6.805 RESID 88 (N): HA 4.360 4.360 4.831 -0.471 RESID 88 (N): CA 52.210 52.210 52.544 -0.334 RESID 88 (N): CB 37.740 37.740 39.997 -2.257 RESID 88 (N): H 8.390 8.390 8.394 -0.004 RESID 90 (T): HA 3.800 3.800 3.870 -0.070 RESID 90 (T): C 175.860 175.860 175.756 0.104 RESID 90 (T): CA 66.300 66.300 65.762 0.538 RESID 90 (T): CB 68.380 68.380 68.702 -0.322 RESID 91 (E): N 120.430 120.430 119.996 0.434 RESID 91 (E): HA 4.110 4.110 4.069 0.041 RESID 91 (E): C 179.320 179.320 178.767 0.553 RESID 91 (E): CA 59.460 59.460 59.081 0.379 RESID 91 (E): CB 29.040 29.040 28.878 0.163 RESID 91 (E): H 9.440 9.440 8.785 0.655 RESID 92 (V): N 119.810 119.810 119.346 0.464 RESID 92 (V): HA 3.620 3.620 3.869 -0.249 RESID 92 (V): C 177.270 177.270 177.712 -0.442 RESID 92 (V): CA 65.950 65.950 66.058 -0.108 RESID 92 (V): CB 31.480 31.480 31.504 -0.024 RESID 92 (V): H 7.010 7.010 7.964 -0.954 RESID 93 (V): N 120.570 120.570 121.048 -0.478 RESID 93 (V): HA 3.290 3.290 3.674 -0.384 RESID 93 (V): C 177.970 177.970 177.481 0.489 RESID 93 (V): CA 67.350 67.350 66.507 0.843 RESID 93 (V): CB 31.460 31.460 31.760 -0.300 RESID 93 (V): H 7.720 7.720 7.251 0.469 RESID 94 (E): N 118.100 118.100 118.349 -0.249 RESID 94 (E): HA 4.110 4.110 4.327 -0.217 RESID 94 (E): C 179.420 179.420 178.664 0.756 RESID 94 (E): CA 59.650 59.650 58.799 0.851 RESID 94 (E): CB 29.390 29.390 28.986 0.404 RESID 94 (E): H 8.320 8.320 8.783 -0.463 RESID 95 (R): N 120.330 120.330 120.766 -0.436 RESID 95 (R): HA 4.370 4.370 4.260 0.110 RESID 95 (R): C 179.510 179.510 178.635 0.875 RESID 95 (R): CA 57.540 57.540 58.383 -0.843 RESID 95 (R): CB 29.620 29.620 30.055 -0.435 RESID 95 (R): H 7.350 7.350 7.401 -0.051 RESID 96 (L): N 124.600 124.600 120.206 4.394 RESID 96 (L): HA 3.830 3.830 4.392 -0.562 RESID 96 (L): C 177.600 177.600 179.273 -1.673 RESID 96 (L): CA 59.290 59.290 57.623 1.667 RESID 96 (L): CB 39.600 39.600 41.240 -1.640 RESID 96 (L): H 8.600 8.600 7.992 0.608 RESID 97 (E): N 118.190 118.190 119.505 -1.315 RESID 97 (E): HA 3.740 3.740 3.994 -0.254 RESID 97 (E): C 177.630 177.630 179.028 -1.398 RESID 97 (E): CA 60.440 60.440 60.054 0.386 RESID 97 (E): CB 28.220 28.220 29.633 -1.413 RESID 97 (E): H 8.540 8.540 8.245 0.295 RESID 98 (Y): N 119.160 119.160 119.634 -0.474 RESID 98 (Y): HA 4.070 4.070 4.286 -0.216 RESID 98 (Y): C 179.010 179.010 177.452 1.558 RESID 98 (Y): CA 62.120 62.120 61.498 0.622 RESID 98 (Y): CB 38.790 38.790 38.748 0.042 RESID 98 (Y): H 8.380 8.380 7.698 0.682 RESID 99 (T): N 109.220 109.220 116.050 -6.830 RESID 99 (T): HA 4.310 4.310 4.081 0.229 RESID 99 (T): C 178.320 178.320 176.840 1.480 RESID 99 (T): CA 64.890 64.890 65.814 -0.923 RESID 99 (T): CB 69.810 69.810 68.752 1.058 RESID 99 (T): H 8.480 8.480 7.996 0.484 RESID 100 (L): N 128.250 128.250 119.817 8.433 RESID 100 (L): HA 3.540 3.540 4.204 -0.664 RESID 100 (L): C 177.870 177.870 178.514 -0.644 RESID 100 (L): CA 58.200 58.200 57.855 0.345 RESID 100 (L): CB 41.460 41.460 40.509 0.951 RESID 100 (L): H 8.200 8.200 8.458 -0.258 RESID 101 (R): N 118.550 118.550 119.826 -1.276 RESID 101 (R): HA 3.610 3.610 3.954 -0.344 RESID 101 (R): C 178.930 178.930 178.550 0.380 RESID 101 (R): CA 60.460 60.460 59.161 1.299 RESID 101 (R): CB 29.290 29.290 29.719 -0.429 RESID 101 (R): H 8.440 8.440 8.104 0.336 RESID 102 (E): N 119.760 119.760 118.515 1.245 RESID 102 (E): HA 3.920 3.920 4.009 -0.089 RESID 102 (E): C 178.360 178.360 178.725 -0.365 RESID 102 (E): CA 58.950 58.950 58.521 0.429 RESID 102 (E): CB 30.020 30.020 28.936 1.084 RESID 102 (E): H 7.970 7.970 7.947 0.023 RESID 103 (F): N 119.570 119.570 120.309 -0.739 RESID 103 (F): HA 3.920 3.920 4.153 -0.233 RESID 103 (F): C 175.350 175.350 177.193 -1.843 RESID 103 (F): CA 60.800 60.800 61.307 -0.507 RESID 103 (F): CB 39.540 39.540 39.225 0.315 RESID 103 (F): H 7.630 7.630 8.065 -0.435 RESID 104 (H): N 119.160 119.160 118.752 0.408 RESID 104 (H): HA 3.030 3.030 4.311 -1.281 RESID 104 (H): C 175.460 175.460 177.290 -1.830 RESID 104 (H): CA 60.710 60.710 59.256 1.454 RESID 104 (H): CB 31.730 31.730 29.617 2.113 RESID 104 (H): H 8.800 8.800 7.904 0.896 RESID 105 (E): N 117.900 117.900 118.767 -0.867 RESID 105 (E): HA 3.440 3.440 3.453 -0.013 RESID 105 (E): C 177.990 177.990 178.604 -0.614 RESID 105 (E): CA 59.610 59.610 59.289 0.321 RESID 105 (E): CB 29.300 29.300 29.495 -0.195 RESID 105 (E): H 7.890 7.890 7.553 0.337 RESID 106 (K): N 117.260 117.260 118.564 -1.304 RESID 106 (K): HA 3.970 3.970 3.980 -0.010 RESID 106 (K): C 179.570 179.570 178.713 0.857 RESID 106 (K): CA 58.710 58.710 58.911 -0.201 RESID 106 (K): CB 32.780 32.780 32.116 0.664 RESID 106 (K): H 6.870 6.870 7.424 -0.554 RESID 107 (L): N 123.180 123.180 121.798 1.382 RESID 107 (L): HA 3.450 3.450 3.981 -0.531 RESID 107 (L): C 177.170 177.170 178.768 -1.598 RESID 107 (L): CA 57.340 57.340 57.382 -0.042 RESID 107 (L): CB 41.240 41.240 41.019 0.222 RESID 107 (L): H 8.020 8.020 7.764 0.256 RESID 108 (R): N 120.070 120.070 119.430 0.640 RESID 108 (R): HA 3.410 3.410 3.849 -0.439 RESID 108 (R): C 178.460 178.460 178.498 -0.038 RESID 108 (R): CA 59.640 59.640 59.797 -0.157 RESID 108 (R): CB 29.210 29.210 29.662 -0.452 RESID 108 (R): H 8.680 8.680 7.927 0.753 RESID 109 (D): N 119.480 119.480 119.778 -0.298 RESID 109 (D): HA 4.310 4.310 4.314 -0.004 RESID 109 (D): C 178.900 178.900 178.513 0.387 RESID 109 (D): CA 57.140 57.140 57.166 -0.026 RESID 109 (D): CB 39.870 39.870 40.530 -0.660 RESID 109 (D): H 7.890 7.890 7.387 0.503 RESID 110 (L): N 122.740 122.740 120.816 1.924 RESID 110 (L): HA 4.100 4.100 3.960 0.140 RESID 110 (L): C 179.830 179.830 178.532 1.298 RESID 110 (L): CA 57.680 57.680 57.943 -0.263 RESID 110 (L): CB 41.290 41.290 41.863 -0.573 RESID 110 (L): H 7.650 7.650 7.349 0.301 RESID 111 (L): N 122.170 122.170 119.083 3.087 RESID 111 (L): HA 3.830 3.830 3.812 0.018 RESID 111 (L): C 179.990 179.990 179.098 0.892 RESID 111 (L): CA 58.610 58.610 58.245 0.365 RESID 111 (L): CB 39.380 39.380 41.345 -1.965 RESID 111 (L): H 8.320 8.320 7.478 0.842 RESID 112 (I): N 122.490 122.490 117.322 5.168 RESID 112 (I): HA 3.970 3.970 3.692 0.278 RESID 112 (I): C 180.930 180.930 177.770 3.160 RESID 112 (I): CA 64.660 64.660 65.090 -0.430 RESID 112 (I): CB 37.320 37.320 37.563 -0.243 RESID 112 (I): H 8.790 8.790 7.927 0.863 RESID 113 (S): N 119.860 119.860 115.587 4.273 RESID 113 (S): HA 4.400 4.400 4.270 0.130 RESID 113 (S): C 174.520 174.520 175.806 -1.286 RESID 113 (S): CA 61.390 61.390 60.924 0.466 RESID 113 (S): CB 62.630 62.630 63.362 -0.732 RESID 113 (S): H 7.720 7.720 7.666 0.054 RESID 114 (M): N 121.890 121.890 115.407 6.483 RESID 114 (M): HA 4.530 4.530 4.638 -0.108 RESID 114 (M): C 173.850 173.850 175.109 -1.259 RESID 114 (M): CA 55.330 55.330 55.546 -0.216 RESID 114 (M): CB 34.040 34.040 33.508 0.532 RESID 114 (M): H 7.480 7.480 7.361 0.119 RESID 115 (E): N 114.160 114.160 115.945 -1.785 RESID 115 (E): HA 3.900 3.900 3.968 -0.068 RESID 115 (E): C 174.880 174.880 175.184 -0.304 RESID 115 (E): CA 57.270 57.270 56.945 0.325 RESID 115 (E): CB 26.510 26.510 27.275 -0.765 RESID 115 (E): H 8.110 8.110 7.492 0.618 RESID 116 (L): N 119.870 119.870 120.539 -0.669 RESID 116 (L): HA 4.660 4.660 4.537 0.123 RESID 116 (L): C 174.910 174.910 176.908 -1.998 RESID 116 (L): CA 53.100 53.100 53.224 -0.124 RESID 116 (L): CB 45.570 45.570 41.748 3.822 RESID 116 (L): H 7.970 7.970 8.111 -0.141 RESID 117 (A): N 123.730 123.730 129.210 -5.480 RESID 117 (A): HA 4.450 4.450 4.289 0.161 RESID 117 (A): C 174.870 174.870 175.750 -0.880 RESID 117 (A): CA 50.870 50.870 52.390 -1.520 RESID 117 (A): CB 20.700 20.700 20.028 0.672 RESID 117 (A): H 7.530 7.530 8.560 -1.030 RESID 118 (L): N 121.610 121.610 122.132 -0.522 RESID 118 (L): HA 5.480 5.480 5.670 -0.190 RESID 118 (L): C 175.560 175.560 175.889 -0.329 RESID 118 (L): CA 53.840 53.840 54.648 -0.808 RESID 118 (L): CB 43.490 43.490 45.663 -2.173 RESID 118 (L): H 8.250 8.250 8.227 0.023 RESID 119 (E): N 127.300 127.300 124.260 3.040 RESID 119 (E): HA 5.120 5.120 4.949 0.171 RESID 119 (E): C 171.510 171.510 173.871 -2.361 RESID 119 (E): CA 52.970 52.970 53.877 -0.907 RESID 119 (E): CB 32.870 32.870 33.180 -0.310 RESID 119 (E): H 8.730 8.730 8.508 0.222 RESID 120 (P): HA 4.570 4.570 4.306 0.264 RESID 120 (P): C 176.420 176.420 177.190 -0.770 RESID 120 (P): CA 61.760 61.760 62.311 -0.551 RESID 120 (P): CB 32.390 32.390 32.325 0.065 RESID 121 (S): N 117.040 117.040 114.851 2.189 RESID 121 (S): HA 4.060 4.060 4.265 -0.205 RESID 121 (S): C 175.150 175.150 175.701 -0.551 RESID 121 (S): CA 59.230 59.230 58.187 1.043 RESID 121 (S): CB 62.970 62.970 63.536 -0.566 RESID 121 (S): H 8.690 8.690 7.996 0.694 RESID 122 (D): N 124.140 124.140 122.269 1.871 RESID 122 (D): HA 4.370 4.370 4.513 -0.143 RESID 122 (D): C 176.240 176.240 176.141 0.099 RESID 122 (D): CA 57.100 57.100 55.738 1.362 RESID 122 (D): CB 40.190 40.190 40.854 -0.664 RESID 122 (D): H 8.830 8.830 8.724 0.106 RESID 123 (D): N 115.720 115.720 116.175 -0.455 RESID 123 (D): HA 4.620 4.620 4.793 -0.173 RESID 123 (D): C 174.850 174.850 175.622 -0.772 RESID 123 (D): CA 52.790 52.790 53.377 -0.586 RESID 123 (D): CB 40.270 40.270 40.265 0.005 RESID 123 (D): H 8.210 8.210 8.269 -0.059 RESID 124 (F): N 122.440 122.440 120.305 2.135 RESID 124 (F): HA 5.030 5.030 4.584 0.446 RESID 124 (F): C 174.040 174.040 175.339 -1.299 RESID 124 (F): CA 56.040 56.040 57.502 -1.462 RESID 124 (F): CB 42.170 42.170 40.912 1.258 RESID 124 (F): H 8.060 8.060 7.616 0.444 RESID 125 (N): N 126.850 126.850 120.398 6.452 RESID 125 (N): HA 4.740 4.740 4.845 -0.105 RESID 125 (N): C 175.070 175.070 174.777 0.293 RESID 125 (N): CA 53.430 53.430 52.392 1.038 RESID 125 (N): CB 39.730 39.730 40.330 -0.600 RESID 125 (N): H 7.700 7.700 8.261 -0.561 RESID 126 (D): N 120.330 120.330 119.904 0.426 RESID 126 (D): HA 4.130 4.130 4.793 -0.663 RESID 126 (D): C 176.280 176.280 175.136 1.144 RESID 126 (D): CA 56.030 56.030 54.065 1.965 RESID 126 (D): CB 39.100 39.100 39.216 -0.116 RESID 126 (D): H 7.300 7.300 8.710 -1.410 RESID 127 (E): N 127.840 127.840 120.853 6.987 RESID 127 (E): HA 4.360 4.360 4.610 -0.250 RESID 127 (E): CA 55.470 55.470 54.559 0.911 RESID 127 (E): H 8.320 8.320 7.943 0.377 RESID 128 (P): HA 4.670 4.670 4.614 0.056 RESID 128 (P): C 176.010 176.010 176.534 -0.524 RESID 128 (P): CA 63.630 63.630 62.397 1.233 RESID 128 (P): CB 31.940 31.940 32.545 -0.605 RESID 129 (V): N 122.940 122.940 121.419 1.521 RESID 129 (V): HA 3.990 3.990 3.863 0.127 RESID 129 (V): C 173.650 173.650 176.168 -2.518 RESID 129 (V): CA 60.980 60.980 62.827 -1.847 RESID 129 (V): CB 32.130 32.130 31.887 0.243 RESID 129 (V): H 7.990 7.990 8.255 -0.265 RESID 130 (K): N 124.620 124.620 128.436 -3.816 RESID 130 (K): HA 4.510 4.510 4.124 0.386 RESID 130 (K): C 174.900 174.900 176.065 -1.165 RESID 130 (K): CA 53.150 53.150 56.802 -3.652 RESID 130 (K): CB 34.510 34.510 31.966 2.543 RESID 130 (K): H 8.240 8.240 8.460 -0.220 RESID 131 (L): HA 3.800 3.800 4.446 -0.646 RESID 131 (L): C 178.400 178.400 178.821 -0.421 RESID 131 (L): CA 56.050 56.050 56.446 -0.396 RESID 131 (L): CB 40.800 40.800 42.797 -1.997 RESID 132 (S): N 115.550 115.550 114.866 0.684 RESID 132 (S): HA 4.610 4.610 4.460 0.150 RESID 132 (S): C 172.970 172.970 174.475 -1.505 RESID 132 (S): CA 58.620 58.620 57.201 1.419 RESID 132 (S): CB 63.310 63.310 62.178 1.132 RESID 132 (S): H 9.070 9.070 8.131 0.939 N HA C CA CB H RESID 3 (L): 3.618 0.183 -1.317 -0.181 -0.896 0.431 RESID 4 (P): ----- -0.007 ----- 1.087 0.185 ----- RESID 5 (S): ----- 0.183 -0.185 0.740 -0.257 ----- RESID 6 (G): 2.403 ----- -0.904 -0.420 ----- 0.874 RESID 7 (H): -2.103 -0.237 ----- 2.572 0.599 -0.809 RESID 8 (P): ----- 0.287 0.588 -0.138 -1.210 ----- RESID 9 (K): 2.402 -0.072 -1.000 0.565 ----- 0.115 RESID 10 (S): -1.252 -0.156 -0.059 -0.440 ----- 0.512 RESID 11 (R): 0.853 -0.027 -0.357 -0.074 0.147 -0.914 RESID 12 (L): 0.058 -0.016 -0.508 -1.867 -1.653 -0.640 RESID 13 (I): 0.506 -0.128 0.393 0.713 -0.263 -0.052 RESID 14 (K): 2.447 0.119 0.953 1.110 -0.226 0.302 RESID 15 (K): 1.194 0.125 0.238 -0.158 0.053 0.010 RESID 16 (F): -1.166 0.379 3.010 -2.255 0.942 0.545 RESID 17 (T): 4.610 0.179 -0.390 1.340 0.511 1.573 RESID 18 (A): -0.788 0.096 0.542 -0.362 0.030 -0.481 RESID 19 (L): -0.609 -0.097 0.360 2.693 0.421 0.332 RESID 20 (G): -2.894 ----- ----- -0.689 ----- 0.360 RESID 21 (P): ----- 0.271 -1.657 0.633 -3.650 ----- RESID 22 (Y): 3.104 0.851 -0.468 -1.732 2.968 -0.895 RESID 23 (I): -4.173 0.026 -1.929 0.973 -0.051 0.316 RESID 24 (R): -1.651 ----- 1.001 -3.926 ----- -0.559 RESID 25 (E): 3.063 -0.165 0.924 3.649 -0.737 1.290 RESID 26 (G): 2.515 ----- 1.522 0.335 ----- -0.230 RESID 27 (Q): -3.707 -0.398 0.145 0.140 0.700 -0.771 RESID 28 (C): 1.035 -0.229 -1.196 1.214 -3.290 -0.322 RESID 29 (E): 2.848 0.305 -1.375 -1.367 -0.022 -0.631 RESID 31 (N): ----- -0.134 ----- 1.528 -1.989 ----- RESID 32 (R): ----- 0.875 ----- 0.241 0.942 ----- RESID 34 (F): ----- 0.319 -2.568 0.786 1.153 ----- RESID 35 (F): 6.722 0.416 -0.633 -2.456 0.472 -0.052 RESID 36 (D): -3.657 0.116 ----- 0.948 -0.433 0.864 RESID 37 (C): ----- -0.448 0.319 0.074 -0.879 ----- RESID 38 (L): 3.120 -0.546 -0.810 -0.916 -6.327 -0.246 RESID 39 (A): -1.950 -0.372 1.945 2.542 -0.184 -0.969 RESID 40 (V): 2.844 -0.057 0.131 -0.152 1.448 0.602 RESID 41 (C): ----- -1.081 -1.218 1.336 -3.655 ----- RESID 42 (V): 3.365 -0.943 0.931 2.848 0.049 0.450 RESID 43 (N): -0.860 -0.087 1.229 -0.782 -1.202 -0.241 RESID 44 (V): 3.449 -0.382 0.178 0.709 -0.060 -0.066 RESID 45 (K): 2.553 -0.121 ----- 0.968 0.221 0.141 RESID 46 (P): ----- -0.054 -1.469 0.671 -0.411 ----- RESID 47 (A): 3.632 0.164 -1.759 -0.742 -0.716 -0.071 RESID 48 (P): ----- -0.470 -0.121 1.078 0.090 ----- RESID 49 (E): -3.037 0.173 -0.434 -0.246 -0.368 0.442 RESID 50 (K): 4.274 0.135 -0.827 -0.198 0.688 1.055 RESID 51 (R): -1.526 0.235 -0.027 0.289 0.688 0.017 RESID 52 (E): -0.812 0.419 0.060 -0.244 ----- 0.450 RESID 53 (F): -2.482 0.432 0.321 1.223 1.885 0.181 RESID 54 (W): 2.857 1.115 1.705 -1.566 1.187 0.446 RESID 55 (G): 2.262 ----- ----- 1.615 ----- 1.102 RESID 57 (W): ----- 0.136 ----- 2.019 ----- ----- RESID 58 (M): -1.600 -0.706 ----- 0.602 0.723 0.940 RESID 59 (E): ----- 0.364 0.469 -0.566 ----- ----- RESID 60 (L): 7.424 1.114 1.614 -1.020 2.228 1.234 RESID 61 (E): 2.973 0.558 -0.825 0.054 0.210 0.345 RESID 62 (A): 0.486 -0.055 -1.284 0.185 2.553 0.429 RESID 63 (Q): -2.358 0.661 -1.703 -1.423 -0.066 0.019 RESID 64 (E): 1.577 -0.454 0.327 2.254 -0.272 0.102 RESID 65 (K): 0.069 0.225 1.293 -0.875 0.915 0.937 RESID 66 (R): -2.948 0.731 -0.607 -2.158 -1.450 -0.088 RESID 67 (F): 1.733 0.748 0.925 -1.108 -2.007 0.125 RESID 68 (T): -4.720 1.385 2.635 -1.945 -0.487 0.808 RESID 69 (Y): -6.212 1.238 1.110 -1.582 4.606 -0.023 RESID 70 (R): -4.019 1.660 1.234 0.553 0.403 -0.201 RESID 71 (Y): 0.737 ----- ----- -0.363 ----- 1.455 RESID 72 (Q): ----- -0.153 ----- 0.292 -1.160 ----- RESID 73 (F): ----- 1.180 1.249 -4.201 -1.016 ----- RESID 74 (G): -3.236 ----- ----- 1.976 ----- 1.319 RESID 75 (L): ----- 0.328 -0.616 -1.239 0.204 ----- RESID 76 (F): 8.932 -0.602 0.902 1.574 ----- 0.427 RESID 77 (D): -1.713 -0.055 2.298 0.038 -0.550 -0.150 RESID 78 (K): 0.802 0.271 -0.197 -0.485 -0.881 0.820 RESID 79 (E): 2.593 0.014 0.107 -0.308 -0.313 0.111 RESID 80 (G): 2.227 ----- -1.192 0.067 ----- -0.106 RESID 81 (N): -1.477 -0.204 -0.809 -0.615 0.626 -1.037 RESID 82 (W): 0.010 1.065 2.185 0.660 ----- 0.070 RESID 83 (T): -3.219 0.498 -0.125 -1.429 1.458 0.602 RESID 84 (V): 2.373 0.236 -0.180 0.808 -0.494 0.705 RESID 85 (V): -3.510 0.336 ----- -0.985 -0.565 -0.975 RESID 86 (P): ----- -0.175 0.029 0.406 -0.288 ----- RESID 87 (I): 2.475 0.122 0.012 -0.065 -0.134 0.365 RESID 88 (N): -6.805 -0.471 ----- -0.334 -2.257 -0.004 RESID 90 (T): ----- -0.070 0.104 0.538 -0.322 ----- RESID 91 (E): 0.434 0.041 0.553 0.379 0.163 0.655 RESID 92 (V): 0.464 -0.249 -0.442 -0.108 -0.024 -0.954 RESID 93 (V): -0.478 -0.384 0.489 0.843 -0.300 0.469 RESID 94 (E): -0.249 -0.217 0.756 0.851 0.404 -0.463 RESID 95 (R): -0.436 0.110 0.875 -0.843 -0.435 -0.051 RESID 96 (L): 4.394 -0.562 -1.673 1.667 -1.640 0.608 RESID 97 (E): -1.315 -0.254 -1.398 0.386 -1.413 0.295 RESID 98 (Y): -0.474 -0.216 1.558 0.622 0.042 0.682 RESID 99 (T): -6.830 0.229 1.480 -0.923 1.058 0.484 RESID 100 (L): 8.433 -0.664 -0.644 0.345 0.951 -0.258 RESID 101 (R): -1.276 -0.344 0.380 1.299 -0.429 0.336 RESID 102 (E): 1.245 -0.089 -0.365 0.429 1.084 0.023 RESID 103 (F): -0.739 -0.233 -1.843 -0.507 0.315 -0.435 RESID 104 (H): 0.408 -1.281 -1.830 1.454 2.113 0.896 RESID 105 (E): -0.867 -0.013 -0.614 0.321 -0.195 0.337 RESID 106 (K): -1.304 -0.010 0.857 -0.201 0.664 -0.554 RESID 107 (L): 1.382 -0.531 -1.598 -0.042 0.222 0.256 RESID 108 (R): 0.640 -0.439 -0.038 -0.157 -0.452 0.753 RESID 109 (D): -0.298 -0.004 0.387 -0.026 -0.660 0.503 RESID 110 (L): 1.924 0.140 1.298 -0.263 -0.573 0.301 RESID 111 (L): 3.087 0.018 0.892 0.365 -1.965 0.842 RESID 112 (I): 5.168 0.278 3.160 -0.430 -0.243 0.863 RESID 113 (S): 4.273 0.130 -1.286 0.466 -0.732 0.054 RESID 114 (M): 6.483 -0.108 -1.259 -0.216 0.532 0.119 RESID 115 (E): -1.785 -0.068 -0.304 0.325 -0.765 0.618 RESID 116 (L): -0.669 0.123 -1.998 -0.124 3.822 -0.141 RESID 117 (A): -5.480 0.161 -0.880 -1.520 0.672 -1.030 RESID 118 (L): -0.522 -0.190 -0.329 -0.808 -2.173 0.023 RESID 119 (E): 3.040 0.171 -2.361 -0.907 -0.310 0.222 RESID 120 (P): ----- 0.264 -0.770 -0.551 0.065 ----- RESID 121 (S): 2.189 -0.205 -0.551 1.043 -0.566 0.694 RESID 122 (D): 1.871 -0.143 0.099 1.362 -0.664 0.106 RESID 123 (D): -0.455 -0.173 -0.772 -0.586 0.005 -0.059 RESID 124 (F): 2.135 0.446 -1.299 -1.462 1.258 0.444 RESID 125 (N): 6.452 -0.105 0.293 1.038 -0.600 -0.561 RESID 126 (D): 0.426 -0.663 1.144 1.965 -0.116 -1.410 RESID 127 (E): 6.987 -0.250 ----- 0.911 ----- 0.377 RESID 128 (P): ----- 0.056 -0.524 1.233 -0.605 ----- RESID 129 (V): 1.521 0.127 -2.518 -1.847 0.243 -0.265 RESID 130 (K): -3.816 0.386 -1.165 -3.652 2.543 -0.220 RESID 131 (L): ----- -0.646 -0.421 -0.396 -1.997 ----- RESID 132 (S): 0.684 0.150 -1.505 1.419 1.132 0.939 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 106 Average Difference: -0.626 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 131 Average Difference: -0.059 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 111 Average Difference: 0.092 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 127 Average Difference: -0.070 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 111 Average Difference: 0.100 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 106 Average Difference: -0.175 +/- 0.597 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.707 4.573 RESID 2 (T): HA 4.550 4.550 5.138 -0.588 RESID 2 (T): C 174.150 174.150 174.602 -0.452 RESID 2 (T): CA 61.600 61.600 60.910 0.689 RESID 2 (T): CB 69.970 69.970 69.640 0.330 RESID 2 (T): H 8.470 8.470 8.287 0.183 RESID 3 (L): N 125.130 125.130 121.739 3.391 RESID 3 (L): HA 4.660 4.660 4.569 0.091 RESID 3 (L): C 176.690 176.690 178.199 -1.509 RESID 3 (L): CA 53.540 53.540 53.701 -0.161 RESID 3 (L): CB 40.050 40.050 40.978 -0.928 RESID 3 (L): H 8.580 8.580 8.235 0.345 RESID 4 (P): HA 4.360 4.360 4.373 -0.013 RESID 4 (P): CA 65.470 65.470 64.587 0.883 RESID 4 (P): CB 31.890 31.890 31.671 0.219 RESID 5 (S): HA 4.580 4.580 4.413 0.167 RESID 5 (S): C 175.510 175.510 175.500 0.010 RESID 5 (S): CA 59.410 59.410 59.343 0.067 RESID 5 (S): CB 63.110 63.110 63.250 -0.140 RESID 6 (G): N 112.010 112.010 107.941 4.069 RESID 6 (G): C 173.300 173.300 174.003 -0.703 RESID 6 (G): CA 44.530 44.530 45.132 -0.602 RESID 6 (G): H 8.620 8.620 7.449 1.171 RESID 7 (H): N 119.440 119.440 121.029 -1.589 RESID 7 (H): HA 4.680 4.680 4.940 -0.260 RESID 7 (H): CA 56.340 56.340 54.163 2.177 RESID 7 (H): CB 31.030 31.030 30.378 0.652 RESID 7 (H): H 7.170 7.170 8.174 -1.004 RESID 8 (P): HA 4.790 4.790 4.500 0.290 RESID 8 (P): C 178.140 178.140 177.226 0.914 RESID 8 (P): CA 62.850 62.850 63.037 -0.187 RESID 8 (P): CB 31.980 31.980 32.994 -1.014 RESID 9 (K): N 127.570 127.570 126.547 1.023 RESID 9 (K): HA 4.170 4.170 4.231 -0.061 RESID 9 (K): C 178.050 178.050 178.448 -0.398 RESID 9 (K): CA 60.830 60.830 60.448 0.382 RESID 9 (K): H 9.000 9.000 8.819 0.181 RESID 10 (S): N 113.610 113.610 115.707 -2.097 RESID 10 (S): HA 4.120 4.120 4.251 -0.131 RESID 10 (S): C 176.750 176.750 176.564 0.186 RESID 10 (S): CA 61.050 61.050 62.527 -1.477 RESID 10 (S): H 9.170 9.170 8.916 0.254 RESID 11 (R): N 122.220 122.220 120.862 1.358 RESID 11 (R): HA 4.150 4.150 4.102 0.048 RESID 11 (R): C 177.890 177.890 178.590 -0.700 RESID 11 (R): CA 58.280 58.280 58.500 -0.220 RESID 11 (R): CB 30.010 30.010 29.529 0.481 RESID 11 (R): H 7.100 7.100 8.409 -1.309 RESID 12 (L): N 121.360 121.360 121.755 -0.395 RESID 12 (L): HA 3.570 3.570 3.757 -0.187 RESID 12 (L): C 177.890 177.890 179.013 -1.123 RESID 12 (L): CA 56.000 56.000 57.579 -1.579 RESID 12 (L): CB 39.440 39.440 41.065 -1.625 RESID 12 (L): H 7.220 7.220 7.851 -0.631 RESID 13 (I): N 118.920 118.920 119.809 -0.889 RESID 13 (I): HA 3.770 3.770 3.589 0.181 RESID 13 (I): C 179.060 179.060 178.771 0.289 RESID 13 (I): CA 65.130 65.130 64.795 0.335 RESID 13 (I): CB 36.430 36.430 36.718 -0.288 RESID 13 (I): H 8.590 8.590 8.694 -0.104 RESID 14 (K): N 121.950 121.950 118.931 3.019 RESID 14 (K): HA 4.130 4.130 4.093 0.037 RESID 14 (K): C 179.810 179.810 179.000 0.810 RESID 14 (K): CA 60.060 60.060 58.588 1.472 RESID 14 (K): CB 32.080 32.080 32.088 -0.008 RESID 14 (K): H 7.730 7.730 8.023 -0.293 RESID 15 (K): N 119.750 119.750 119.102 0.648 RESID 15 (K): HA 4.120 4.120 3.985 0.135 RESID 15 (K): C 179.700 179.700 179.387 0.313 RESID 15 (K): CA 58.730 58.730 59.114 -0.383 RESID 15 (K): CB 31.950 31.950 32.394 -0.444 RESID 15 (K): H 7.800 7.800 7.817 -0.017 RESID 16 (F): N 117.660 117.660 118.511 -0.851 RESID 16 (F): HA 4.760 4.760 4.331 0.429 RESID 16 (F): C 180.960 180.960 178.258 2.702 RESID 16 (F): CA 56.640 56.640 60.134 -3.494 RESID 16 (F): CB 38.800 38.800 38.188 0.612 RESID 16 (F): H 9.130 9.130 8.541 0.589 RESID 17 (T): N 120.130 120.130 115.867 4.263 RESID 17 (T): HA 4.370 4.370 4.000 0.370 RESID 17 (T): C 175.550 175.550 176.033 -0.483 RESID 17 (T): CA 66.840 66.840 65.698 1.142 RESID 17 (T): CB 68.920 68.920 68.511 0.409 RESID 17 (T): H 8.940 8.940 7.668 1.272 RESID 18 (A): N 122.170 122.170 122.878 -0.708 RESID 18 (A): HA 4.380 4.380 4.215 0.165 RESID 18 (A): C 178.110 178.110 177.511 0.599 RESID 18 (A): CA 53.390 53.390 53.294 0.096 RESID 18 (A): CB 18.300 18.300 18.680 -0.380 RESID 18 (A): H 7.310 7.310 7.733 -0.423 RESID 19 (L): N 116.080 116.080 116.045 0.035 RESID 19 (L): HA 4.370 4.370 4.347 0.023 RESID 19 (L): C 176.620 176.620 176.085 0.535 RESID 19 (L): CA 56.630 56.630 53.976 2.654 RESID 19 (L): CB 42.420 42.420 42.072 0.348 RESID 19 (L): H 7.580 7.580 7.561 0.019 RESID 20 (G): N 103.280 103.280 106.343 -3.063 RESID 20 (G): CA 44.060 44.060 44.774 -0.714 RESID 20 (G): H 7.650 7.650 7.288 0.362 RESID 21 (P): HA 4.870 4.870 4.306 0.564 RESID 21 (P): C 174.850 174.850 176.475 -1.625 RESID 21 (P): CA 63.140 63.140 62.399 0.741 RESID 21 (P): CB 28.900 28.900 32.520 -3.620 RESID 22 (Y): N 120.690 120.690 117.751 2.939 RESID 22 (Y): HA 5.180 5.180 4.267 0.913 RESID 22 (Y): C 176.340 176.340 176.635 -0.295 RESID 22 (Y): CA 57.780 57.780 59.163 -1.383 RESID 22 (Y): CB 41.500 41.500 38.111 3.389 RESID 22 (Y): H 7.680 7.680 8.196 -0.516 RESID 23 (I): N 119.130 119.130 124.226 -5.096 RESID 23 (I): HA 4.120 4.120 3.957 0.163 RESID 23 (I): C 174.210 174.210 176.281 -2.071 RESID 23 (I): CA 61.830 61.830 61.113 0.717 RESID 23 (I): CB 38.500 38.500 38.313 0.187 RESID 23 (I): H 8.860 8.860 8.384 0.476 RESID 24 (R): N 126.540 126.540 127.155 -0.615 RESID 24 (R): C 177.290 177.290 177.138 0.152 RESID 24 (R): CA 52.090 52.090 55.714 -3.624 RESID 24 (R): H 8.100 8.100 8.218 -0.118 RESID 25 (E): N 126.990 126.990 126.612 0.378 RESID 25 (E): HA 4.100 4.100 4.172 -0.072 RESID 25 (E): C 176.780 176.780 177.084 -0.304 RESID 25 (E): CA 60.860 60.860 59.003 1.857 RESID 25 (E): CB 29.650 29.650 29.939 -0.289 RESID 25 (E): H 9.400 9.400 8.806 0.594 RESID 26 (G): N 109.830 109.830 106.973 2.857 RESID 26 (G): C 174.380 174.380 173.699 0.681 RESID 26 (G): CA 45.520 45.520 44.952 0.568 RESID 26 (G): H 8.070 8.070 8.036 0.034 RESID 27 (Q): N 117.670 117.670 120.148 -2.478 RESID 27 (Q): HA 4.310 4.310 4.650 -0.340 RESID 27 (Q): C 175.350 175.350 175.689 -0.339 RESID 27 (Q): CA 55.320 55.320 54.830 0.490 RESID 27 (Q): CB 29.340 29.340 31.007 -1.667 RESID 27 (Q): H 7.690 7.690 8.142 -0.452 RESID 28 (C): N 119.770 119.770 119.311 0.459 RESID 28 (C): HA 4.540 4.540 4.353 0.187 RESID 28 (C): C 173.480 173.480 175.002 -1.522 RESID 28 (C): CA 58.810 58.810 59.733 -0.923 RESID 28 (C): CB 27.070 27.070 27.995 -0.926 RESID 28 (C): H 7.510 7.510 8.412 -0.902 RESID 29 (E): N 124.370 124.370 119.450 4.920 RESID 29 (E): HA 4.540 4.540 4.072 0.468 RESID 29 (E): C 174.810 174.810 174.747 0.063 RESID 29 (E): CA 55.560 55.560 56.947 -1.387 RESID 29 (E): CB 30.030 30.030 29.474 0.555 RESID 29 (E): H 7.840 7.840 8.642 -0.802 RESID 31 (N): HA 4.580 4.580 4.507 0.073 RESID 31 (N): CA 53.450 53.450 54.103 -0.653 RESID 31 (N): CB 39.200 39.200 38.552 0.648 RESID 32 (R): HA 5.510 5.510 4.340 1.170 RESID 32 (R): CA 55.050 55.050 54.893 0.157 RESID 32 (R): CB 33.480 33.480 31.932 1.548 RESID 34 (F): HA 5.240 5.240 5.077 0.163 RESID 34 (F): C 172.210 172.210 173.359 -1.149 RESID 34 (F): CA 57.690 57.690 56.922 0.768 RESID 34 (F): CB 44.100 44.100 43.243 0.856 RESID 35 (F): N 125.800 125.800 121.460 4.340 RESID 35 (F): HA 5.170 5.170 4.811 0.359 RESID 35 (F): C 173.110 173.110 173.537 -0.427 RESID 35 (F): CA 54.860 54.860 56.533 -1.673 RESID 35 (F): CB 43.250 43.250 42.780 0.470 RESID 35 (F): H 8.660 8.660 8.249 0.411 RESID 36 (D): N 120.960 120.960 121.677 -0.717 RESID 36 (D): HA 4.580 4.580 4.493 0.087 RESID 36 (D): CA 54.160 54.160 52.471 1.689 RESID 36 (D): CB 41.030 41.030 40.522 0.508 RESID 36 (D): H 9.370 9.370 8.519 0.851 RESID 37 (C): HA 3.990 3.990 4.420 -0.430 RESID 37 (C): C 173.460 173.460 173.642 -0.182 RESID 37 (C): CA 57.610 57.610 58.106 -0.496 RESID 37 (C): CB 27.170 27.170 28.215 -1.044 RESID 38 (L): N 131.890 131.890 129.540 2.350 RESID 38 (L): HA 4.210 4.210 5.061 -0.851 RESID 38 (L): C 175.570 175.570 176.286 -0.716 RESID 38 (L): CA 53.530 53.530 54.629 -1.099 RESID 38 (L): CB 37.270 37.270 43.040 -5.770 RESID 38 (L): H 8.430 8.430 8.713 -0.283 RESID 39 (A): N 127.100 127.100 129.750 -2.650 RESID 39 (A): HA 4.340 4.340 4.717 -0.377 RESID 39 (A): C 178.500 178.500 176.282 2.218 RESID 39 (A): CA 55.380 55.380 52.762 2.618 RESID 39 (A): CB 21.110 21.110 21.471 -0.361 RESID 39 (A): H 7.960 7.960 8.946 -0.986 RESID 40 (V): N 116.260 116.260 113.336 2.924 RESID 40 (V): HA 4.620 4.620 4.335 0.285 RESID 40 (V): C 173.990 173.990 173.339 0.651 RESID 40 (V): CA 60.940 60.940 59.380 1.560 RESID 40 (V): CB 36.480 36.480 34.751 1.729 RESID 40 (V): H 8.590 8.590 7.827 0.763 RESID 41 (C): HA 3.880 3.880 4.404 -0.524 RESID 41 (C): C 174.640 174.640 175.944 -1.304 RESID 41 (C): CA 59.280 59.280 56.823 2.457 RESID 41 (C): CB 26.700 26.700 29.666 -2.966 RESID 42 (V): N 131.320 131.320 125.318 6.002 RESID 42 (V): HA 3.480 3.480 3.846 -0.366 RESID 42 (V): C 176.270 176.270 176.388 -0.118 RESID 42 (V): CA 65.390 65.390 64.855 0.535 RESID 42 (V): CB 31.840 31.840 31.457 0.383 RESID 42 (V): H 8.610 8.610 8.635 -0.025 RESID 43 (N): N 116.070 116.070 115.914 0.156 RESID 43 (N): HA 4.790 4.790 4.878 -0.088 RESID 43 (N): C 175.160 175.160 174.470 0.690 RESID 43 (N): CA 52.690 52.690 52.808 -0.118 RESID 43 (N): CB 39.940 39.940 41.300 -1.361 RESID 43 (N): H 7.280 7.280 7.855 -0.575 RESID 44 (V): N 121.350 121.350 119.687 1.663 RESID 44 (V): HA 4.120 4.120 4.239 -0.119 RESID 44 (V): C 175.460 175.460 175.682 -0.222 RESID 44 (V): CA 61.930 61.930 61.925 0.005 RESID 44 (V): CB 31.630 31.630 31.866 -0.237 RESID 44 (V): H 8.520 8.520 8.379 0.141 RESID 45 (K): N 123.190 123.190 120.121 3.069 RESID 45 (K): HA 4.210 4.210 4.287 -0.077 RESID 45 (K): CA 59.080 59.080 57.532 1.548 RESID 45 (K): CB 30.500 30.500 30.685 -0.185 RESID 45 (K): H 8.100 8.100 8.021 0.079 RESID 46 (P): HA 4.370 4.370 4.415 -0.045 RESID 46 (P): C 174.380 174.380 175.910 -1.530 RESID 46 (P): CA 63.060 63.060 62.479 0.581 RESID 46 (P): CB 31.660 31.660 31.961 -0.301 RESID 47 (A): N 124.500 124.500 121.744 2.756 RESID 47 (A): HA 4.470 4.470 4.242 0.228 RESID 47 (A): C 176.130 176.130 176.793 -0.663 RESID 47 (A): CA 50.740 50.740 51.440 -0.700 RESID 47 (A): CB 17.300 17.300 18.570 -1.270 RESID 47 (A): H 8.300 8.300 8.319 -0.019 RESID 48 (P): HA 3.810 3.810 4.294 -0.484 RESID 48 (P): C 178.270 178.270 178.115 0.155 RESID 48 (P): CA 66.150 66.150 64.703 1.448 RESID 48 (P): CB 31.990 31.990 32.270 -0.280 RESID 49 (E): N 116.300 116.300 117.493 -1.193 RESID 49 (E): HA 4.290 4.290 4.118 0.172 RESID 49 (E): C 176.550 176.550 177.235 -0.685 RESID 49 (E): CA 58.120 58.120 58.211 -0.091 RESID 49 (E): CB 28.290 28.290 28.615 -0.325 RESID 49 (E): H 9.390 9.390 8.663 0.727 RESID 50 (K): N 120.030 120.030 117.928 2.102 RESID 50 (K): HA 4.460 4.460 4.318 0.142 RESID 50 (K): C 175.070 175.070 175.848 -0.778 RESID 50 (K): CA 54.670 54.670 55.037 -0.367 RESID 50 (K): CB 33.170 33.170 32.304 0.866 RESID 50 (K): H 8.350 8.350 7.421 0.929 RESID 51 (R): N 119.720 119.720 119.827 -0.107 RESID 51 (R): HA 4.300 4.300 4.087 0.213 RESID 51 (R): C 174.530 174.530 175.860 -1.330 RESID 51 (R): CA 56.690 56.690 56.853 -0.163 RESID 51 (R): CB 32.000 32.000 30.689 1.312 RESID 51 (R): H 7.220 7.220 7.148 0.072 RESID 52 (E): N 119.700 119.700 122.566 -2.866 RESID 52 (E): HA 4.690 4.690 4.753 -0.063 RESID 52 (E): C 175.260 175.260 175.135 0.125 RESID 52 (E): CA 54.730 54.730 54.899 -0.169 RESID 52 (E): H 8.690 8.690 8.614 0.076 RESID 53 (F): N 116.950 116.950 122.051 -5.101 RESID 53 (F): HA 5.160 5.160 5.130 0.030 RESID 53 (F): C 174.970 174.970 174.739 0.231 RESID 53 (F): CA 56.960 56.960 56.078 0.882 RESID 53 (F): CB 44.210 44.210 43.351 0.859 RESID 53 (F): H 8.590 8.590 8.471 0.119 RESID 54 (W): N 123.100 123.100 119.776 3.324 RESID 54 (W): HA 5.900 5.900 4.764 1.136 RESID 54 (W): C 177.820 177.820 175.685 2.135 RESID 54 (W): CA 56.240 56.240 57.197 -0.956 RESID 54 (W): CB 31.870 31.870 31.604 0.266 RESID 54 (W): H 9.520 9.520 8.988 0.532 RESID 55 (G): N 110.840 110.840 108.680 2.160 RESID 55 (G): CA 47.240 47.240 45.561 1.679 RESID 55 (G): H 9.550 9.550 8.426 1.124 RESID 57 (W): HA 5.210 5.210 4.615 0.595 RESID 57 (W): CA 57.700 57.700 55.066 2.635 RESID 58 (M): N 122.630 122.630 122.017 0.613 RESID 58 (M): HA 4.370 4.370 4.982 -0.612 RESID 58 (M): CA 55.230 55.230 55.203 0.027 RESID 58 (M): CB 35.910 35.910 35.169 0.741 RESID 58 (M): H 9.680 9.680 8.262 1.418 RESID 59 (E): HA 5.430 5.430 5.087 0.343 RESID 59 (E): C 175.570 175.570 175.476 0.094 RESID 59 (E): CA 54.260 54.260 54.774 -0.514 RESID 60 (L): N 126.920 126.920 120.165 6.755 RESID 60 (L): HA 6.060 6.060 5.077 0.983 RESID 60 (L): C 176.470 176.470 175.848 0.622 RESID 60 (L): CA 52.610 52.610 53.230 -0.620 RESID 60 (L): CB 47.480 47.480 44.786 2.694 RESID 60 (L): H 9.610 9.610 8.528 1.082 RESID 61 (E): N 123.560 123.560 120.210 3.350 RESID 61 (E): HA 5.180 5.180 4.500 0.680 RESID 61 (E): C 174.930 174.930 175.404 -0.474 RESID 61 (E): CA 55.050 55.050 55.229 -0.179 RESID 61 (E): CB 32.200 32.200 32.992 -0.792 RESID 61 (E): H 9.070 9.070 8.458 0.612 RESID 62 (A): N 129.830 129.830 127.720 2.110 RESID 62 (A): HA 3.120 3.120 2.915 0.205 RESID 62 (A): C 175.760 175.760 176.772 -1.012 RESID 62 (A): CA 52.680 52.680 52.397 0.284 RESID 62 (A): CB 21.330 21.330 19.306 2.024 RESID 62 (A): H 9.030 9.030 8.363 0.667 RESID 63 (Q): N 122.550 122.550 120.885 1.665 RESID 63 (Q): HA 4.750 4.750 4.404 0.346 RESID 63 (Q): C 175.470 175.470 177.016 -1.546 RESID 63 (Q): CA 53.940 53.940 54.123 -0.183 RESID 63 (Q): CB 29.650 29.650 31.683 -2.033 RESID 63 (Q): H 8.170 8.170 8.046 0.124 RESID 64 (E): N 120.760 120.760 118.846 1.914 RESID 64 (E): HA 3.550 3.550 4.008 -0.458 RESID 64 (E): C 176.740 176.740 176.031 0.709 RESID 64 (E): CA 61.340 61.340 59.308 2.032 RESID 64 (E): CB 29.620 29.620 30.000 -0.380 RESID 64 (E): H 8.730 8.730 8.649 0.081 RESID 65 (K): N 112.820 112.820 113.547 -0.727 RESID 65 (K): HA 4.630 4.630 4.481 0.149 RESID 65 (K): C 175.960 175.960 175.144 0.816 RESID 65 (K): CA 54.790 54.790 55.486 -0.696 RESID 65 (K): CB 33.300 33.300 31.974 1.325 RESID 65 (K): H 8.750 8.750 8.136 0.614 RESID 66 (R): N 115.100 115.100 118.408 -3.308 RESID 66 (R): HA 5.300 5.300 4.623 0.677 RESID 66 (R): C 172.980 172.980 173.393 -0.413 RESID 66 (R): CA 53.530 53.530 55.879 -2.349 RESID 66 (R): CB 33.000 33.000 34.499 -1.499 RESID 66 (R): H 7.520 7.520 7.610 -0.090 RESID 67 (F): N 119.960 119.960 116.520 3.440 RESID 67 (F): HA 5.740 5.740 4.947 0.793 RESID 67 (F): C 176.040 176.040 174.767 1.273 RESID 67 (F): CA 56.120 56.120 57.596 -1.476 RESID 67 (F): CB 41.950 41.950 44.108 -2.158 RESID 67 (F): H 9.220 9.220 8.518 0.702 RESID 68 (T): N 111.030 111.030 116.399 -5.369 RESID 68 (T): HA 6.310 6.310 4.824 1.486 RESID 68 (T): C 175.340 175.340 172.395 2.945 RESID 68 (T): CA 57.990 57.990 60.584 -2.594 RESID 68 (T): CB 70.260 70.260 71.156 -0.896 RESID 68 (T): H 9.200 9.200 8.389 0.811 RESID 69 (Y): N 115.700 115.700 121.571 -5.871 RESID 69 (Y): HA 6.090 6.090 4.905 1.185 RESID 69 (Y): C 173.310 173.310 172.517 0.793 RESID 69 (Y): CA 55.500 55.500 56.622 -1.122 RESID 69 (Y): CB 44.600 44.600 39.725 4.875 RESID 69 (Y): H 8.190 8.190 8.573 -0.383 RESID 70 (R): N 115.070 115.070 119.093 -4.023 RESID 70 (R): HA 5.510 5.510 4.189 1.321 RESID 70 (R): C 175.220 175.220 174.266 0.954 RESID 70 (R): CA 55.150 55.150 54.239 0.911 RESID 70 (R): CB 32.780 32.780 33.812 -1.032 RESID 70 (R): H 8.160 8.160 8.221 -0.061 RESID 71 (Y): N 118.750 118.750 121.284 -2.534 RESID 71 (Y): CA 56.120 56.120 58.006 -1.886 RESID 71 (Y): H 9.220 9.220 8.632 0.588 RESID 72 (Q): HA 4.420 4.420 4.698 -0.278 RESID 72 (Q): CA 54.850 54.850 54.559 0.291 RESID 72 (Q): CB 30.990 30.990 32.266 -1.276 RESID 73 (F): HA 5.830 5.830 4.454 1.376 RESID 73 (F): C 177.280 177.280 175.328 1.952 RESID 73 (F): CA 53.680 53.680 57.665 -3.985 RESID 73 (F): CB 39.800 39.800 40.971 -1.171 RESID 74 (G): N 108.520 108.520 108.890 -0.370 RESID 74 (G): CA 47.480 47.480 44.908 2.572 RESID 74 (G): H 9.350 9.350 7.780 1.570 RESID 75 (L): HA 5.370 5.370 4.989 0.381 RESID 75 (L): C 174.270 174.270 174.802 -0.532 RESID 75 (L): CA 53.790 53.790 54.533 -0.744 RESID 75 (L): CB 46.860 46.860 46.278 0.582 RESID 76 (F): N 135.230 135.230 126.591 8.639 RESID 76 (F): HA 4.340 4.340 5.100 -0.760 RESID 76 (F): C 174.690 174.690 173.773 0.917 RESID 76 (F): CA 56.900 56.900 56.392 0.508 RESID 76 (F): H 9.840 9.840 8.623 1.217 RESID 77 (D): N 125.580 125.580 127.844 -2.264 RESID 77 (D): HA 4.330 4.330 4.598 -0.268 RESID 77 (D): C 178.310 178.310 176.587 1.723 RESID 77 (D): CA 52.750 52.750 52.855 -0.105 RESID 77 (D): CB 42.460 42.460 43.701 -1.241 RESID 77 (D): H 7.940 7.940 8.278 -0.338 RESID 78 (K): N 116.610 116.610 119.114 -2.504 RESID 78 (K): HA 4.090 4.090 3.810 0.280 RESID 78 (K): C 176.910 176.910 176.971 -0.061 RESID 78 (K): CA 57.580 57.580 58.278 -0.698 RESID 78 (K): CB 31.030 31.030 32.202 -1.172 RESID 78 (K): H 9.030 9.030 8.478 0.552 RESID 79 (E): N 120.510 120.510 118.237 2.273 RESID 79 (E): HA 4.260 4.260 4.329 -0.069 RESID 79 (E): C 176.160 176.160 176.301 -0.141 RESID 79 (E): CA 55.330 55.330 56.250 -0.920 RESID 79 (E): CB 29.420 29.420 29.829 -0.409 RESID 79 (E): H 7.850 7.850 7.981 -0.131 RESID 80 (G): N 109.610 109.610 107.457 2.153 RESID 80 (G): C 172.820 172.820 173.832 -1.012 RESID 80 (G): CA 45.380 45.380 45.447 -0.067 RESID 80 (G): H 7.800 7.800 7.834 -0.034 RESID 81 (N): N 117.680 117.680 117.693 -0.013 RESID 81 (N): HA 4.710 4.710 4.304 0.406 RESID 81 (N): C 174.110 174.110 175.699 -1.589 RESID 81 (N): CA 51.160 51.160 52.840 -1.680 RESID 81 (N): CB 40.160 40.160 38.924 1.236 RESID 81 (N): H 7.560 7.560 7.750 -0.190 RESID 82 (W): N 122.870 122.870 122.279 0.591 RESID 82 (W): HA 5.150 5.150 4.501 0.649 RESID 82 (W): C 177.480 177.480 175.600 1.880 RESID 82 (W): CA 57.260 57.260 57.188 0.072 RESID 82 (W): H 8.480 8.480 7.932 0.548 RESID 83 (T): N 118.050 118.050 121.296 -3.246 RESID 83 (T): HA 4.820 4.820 4.627 0.193 RESID 83 (T): C 173.630 173.630 173.896 -0.266 RESID 83 (T): CA 60.470 60.470 62.068 -1.598 RESID 83 (T): CB 72.050 72.050 70.856 1.194 RESID 83 (T): H 9.280 9.280 8.822 0.458 RESID 84 (V): N 125.990 125.990 123.064 2.926 RESID 84 (V): HA 4.530 4.530 4.331 0.199 RESID 84 (V): C 175.440 175.440 175.585 -0.145 RESID 84 (V): CA 64.280 64.280 63.455 0.825 RESID 84 (V): CB 31.630 31.630 32.080 -0.450 RESID 84 (V): H 9.100 9.100 8.476 0.624 RESID 85 (V): N 124.640 124.640 128.001 -3.361 RESID 85 (V): HA 4.970 4.970 4.672 0.298 RESID 85 (V): CA 58.050 58.050 59.208 -1.158 RESID 85 (V): CB 35.190 35.190 35.245 -0.055 RESID 85 (V): H 7.430 7.430 8.461 -1.031 RESID 86 (P): HA 4.480 4.480 4.630 -0.150 RESID 86 (P): C 175.970 175.970 175.656 0.314 RESID 86 (P): CA 62.920 62.920 62.721 0.199 RESID 86 (P): CB 31.930 31.930 32.242 -0.312 RESID 87 (I): N 123.980 123.980 121.266 2.714 RESID 87 (I): HA 3.920 3.920 3.257 0.663 RESID 87 (I): C 175.510 175.510 176.136 -0.626 RESID 87 (I): CA 60.120 60.120 59.447 0.673 RESID 87 (I): CB 37.550 37.550 37.656 -0.106 RESID 87 (I): H 8.500 8.500 7.922 0.578 RESID 88 (N): N 119.050 119.050 121.500 -2.450 RESID 88 (N): HA 4.360 4.360 4.456 -0.096 RESID 88 (N): CA 52.210 52.210 53.611 -1.401 RESID 88 (N): CB 37.740 37.740 39.297 -1.557 RESID 88 (N): H 8.390 8.390 7.900 0.490 RESID 90 (T): HA 3.800 3.800 3.844 -0.044 RESID 90 (T): C 175.860 175.860 176.022 -0.162 RESID 90 (T): CA 66.300 66.300 66.420 -0.120 RESID 90 (T): CB 68.380 68.380 68.547 -0.167 RESID 91 (E): N 120.430 120.430 119.468 0.962 RESID 91 (E): HA 4.110 4.110 4.024 0.086 RESID 91 (E): C 179.320 179.320 178.601 0.719 RESID 91 (E): CA 59.460 59.460 59.135 0.325 RESID 91 (E): CB 29.040 29.040 28.840 0.200 RESID 91 (E): H 9.440 9.440 8.626 0.814 RESID 92 (V): N 119.810 119.810 119.980 -0.170 RESID 92 (V): HA 3.620 3.620 3.840 -0.220 RESID 92 (V): C 177.270 177.270 177.969 -0.699 RESID 92 (V): CA 65.950 65.950 64.725 1.225 RESID 92 (V): CB 31.480 31.480 31.454 0.026 RESID 92 (V): H 7.010 7.010 7.677 -0.667 RESID 93 (V): N 120.570 120.570 120.519 0.051 RESID 93 (V): HA 3.290 3.290 3.465 -0.175 RESID 93 (V): C 177.970 177.970 177.525 0.445 RESID 93 (V): CA 67.350 67.350 66.751 0.599 RESID 93 (V): CB 31.460 31.460 31.731 -0.271 RESID 93 (V): H 7.720 7.720 7.455 0.265 RESID 94 (E): N 118.100 118.100 118.610 -0.510 RESID 94 (E): HA 4.110 4.110 3.942 0.168 RESID 94 (E): C 179.420 179.420 178.842 0.578 RESID 94 (E): CA 59.650 59.650 59.608 0.042 RESID 94 (E): CB 29.390 29.390 29.483 -0.093 RESID 94 (E): H 8.320 8.320 8.283 0.037 RESID 95 (R): N 120.330 120.330 120.192 0.138 RESID 95 (R): HA 4.370 4.370 4.203 0.167 RESID 95 (R): C 179.510 179.510 178.837 0.673 RESID 95 (R): CA 57.540 57.540 58.278 -0.738 RESID 95 (R): CB 29.620 29.620 29.661 -0.041 RESID 95 (R): H 7.350 7.350 7.865 -0.515 RESID 96 (L): N 124.600 124.600 120.717 3.883 RESID 96 (L): HA 3.830 3.830 4.366 -0.536 RESID 96 (L): C 177.600 177.600 179.152 -1.552 RESID 96 (L): CA 59.290 59.290 58.293 0.997 RESID 96 (L): CB 39.600 39.600 41.966 -2.366 RESID 96 (L): H 8.600 8.600 7.738 0.862 RESID 97 (E): N 118.190 118.190 120.034 -1.844 RESID 97 (E): HA 3.740 3.740 3.987 -0.247 RESID 97 (E): C 177.630 177.630 178.753 -1.123 RESID 97 (E): CA 60.440 60.440 59.670 0.770 RESID 97 (E): CB 28.220 28.220 29.677 -1.457 RESID 97 (E): H 8.540 8.540 8.327 0.213 RESID 98 (Y): N 119.160 119.160 119.287 -0.127 RESID 98 (Y): HA 4.070 4.070 4.309 -0.239 RESID 98 (Y): C 179.010 179.010 177.637 1.373 RESID 98 (Y): CA 62.120 62.120 61.325 0.795 RESID 98 (Y): CB 38.790 38.790 38.651 0.139 RESID 98 (Y): H 8.380 8.380 7.790 0.590 RESID 99 (T): N 109.220 109.220 113.957 -4.737 RESID 99 (T): HA 4.310 4.310 4.185 0.125 RESID 99 (T): C 178.320 178.320 176.898 1.422 RESID 99 (T): CA 64.890 64.890 66.015 -1.125 RESID 99 (T): CB 69.810 69.810 69.290 0.520 RESID 99 (T): H 8.480 8.480 7.800 0.680 RESID 100 (L): N 128.250 128.250 121.883 6.367 RESID 100 (L): HA 3.540 3.540 4.450 -0.910 RESID 100 (L): C 177.870 177.870 178.253 -0.383 RESID 100 (L): CA 58.200 58.200 58.047 0.153 RESID 100 (L): CB 41.460 41.460 41.060 0.399 RESID 100 (L): H 8.200 8.200 8.098 0.102 RESID 101 (R): N 118.550 118.550 117.914 0.636 RESID 101 (R): HA 3.610 3.610 4.177 -0.567 RESID 101 (R): C 178.930 178.930 178.498 0.432 RESID 101 (R): CA 60.460 60.460 58.933 1.527 RESID 101 (R): CB 29.290 29.290 29.553 -0.263 RESID 101 (R): H 8.440 8.440 7.730 0.710 RESID 102 (E): N 119.760 119.760 119.892 -0.132 RESID 102 (E): HA 3.920 3.920 4.061 -0.141 RESID 102 (E): C 178.360 178.360 178.590 -0.230 RESID 102 (E): CA 58.950 58.950 58.584 0.366 RESID 102 (E): CB 30.020 30.020 29.162 0.858 RESID 102 (E): H 7.970 7.970 7.755 0.215 RESID 103 (F): N 119.570 119.570 120.590 -1.020 RESID 103 (F): HA 3.920 3.920 4.189 -0.269 RESID 103 (F): C 175.350 175.350 177.385 -2.035 RESID 103 (F): CA 60.800 60.800 61.675 -0.875 RESID 103 (F): CB 39.540 39.540 39.349 0.191 RESID 103 (F): H 7.630 7.630 8.427 -0.797 RESID 104 (H): N 119.160 119.160 119.416 -0.256 RESID 104 (H): HA 3.030 3.030 4.286 -1.256 RESID 104 (H): C 175.460 175.460 177.198 -1.738 RESID 104 (H): CA 60.710 60.710 58.793 1.917 RESID 104 (H): CB 31.730 31.730 29.850 1.880 RESID 104 (H): H 8.800 8.800 7.947 0.853 RESID 105 (E): N 117.900 117.900 118.927 -1.027 RESID 105 (E): HA 3.440 3.440 3.623 -0.183 RESID 105 (E): C 177.990 177.990 178.486 -0.496 RESID 105 (E): CA 59.610 59.610 58.948 0.662 RESID 105 (E): CB 29.300 29.300 29.733 -0.433 RESID 105 (E): H 7.890 7.890 7.564 0.326 RESID 106 (K): N 117.260 117.260 118.564 -1.304 RESID 106 (K): HA 3.970 3.970 3.941 0.029 RESID 106 (K): C 179.570 179.570 178.947 0.623 RESID 106 (K): CA 58.710 58.710 58.909 -0.199 RESID 106 (K): CB 32.780 32.780 31.953 0.827 RESID 106 (K): H 6.870 6.870 8.188 -1.318 RESID 107 (L): N 123.180 123.180 120.320 2.860 RESID 107 (L): HA 3.450 3.450 3.925 -0.475 RESID 107 (L): C 177.170 177.170 178.369 -1.199 RESID 107 (L): CA 57.340 57.340 57.611 -0.271 RESID 107 (L): CB 41.240 41.240 41.790 -0.550 RESID 107 (L): H 8.020 8.020 7.438 0.582 RESID 108 (R): N 120.070 120.070 119.039 1.031 RESID 108 (R): HA 3.410 3.410 3.759 -0.349 RESID 108 (R): C 178.460 178.460 178.380 0.080 RESID 108 (R): CA 59.640 59.640 60.059 -0.420 RESID 108 (R): CB 29.210 29.210 29.547 -0.337 RESID 108 (R): H 8.680 8.680 7.449 1.231 RESID 109 (D): N 119.480 119.480 118.656 0.824 RESID 109 (D): HA 4.310 4.310 4.370 -0.060 RESID 109 (D): C 178.900 178.900 178.433 0.467 RESID 109 (D): CA 57.140 57.140 57.233 -0.093 RESID 109 (D): CB 39.870 39.870 40.687 -0.817 RESID 109 (D): H 7.890 7.890 7.628 0.262 RESID 110 (L): N 122.740 122.740 120.918 1.822 RESID 110 (L): HA 4.100 4.100 4.004 0.096 RESID 110 (L): C 179.830 179.830 178.295 1.535 RESID 110 (L): CA 57.680 57.680 57.799 -0.119 RESID 110 (L): CB 41.290 41.290 41.933 -0.643 RESID 110 (L): H 7.650 7.650 7.205 0.445 RESID 111 (L): N 122.170 122.170 119.361 2.809 RESID 111 (L): HA 3.830 3.830 3.847 -0.017 RESID 111 (L): C 179.990 179.990 179.100 0.890 RESID 111 (L): CA 58.610 58.610 58.237 0.373 RESID 111 (L): CB 39.380 39.380 41.386 -2.006 RESID 111 (L): H 8.320 8.320 7.887 0.433 RESID 112 (I): N 122.490 122.490 118.386 4.104 RESID 112 (I): HA 3.970 3.970 3.648 0.322 RESID 112 (I): C 180.930 180.930 178.225 2.705 RESID 112 (I): CA 64.660 64.660 65.189 -0.529 RESID 112 (I): CB 37.320 37.320 37.652 -0.332 RESID 112 (I): H 8.790 8.790 7.981 0.809 RESID 113 (S): N 119.860 119.860 114.764 5.096 RESID 113 (S): HA 4.400 4.400 4.241 0.159 RESID 113 (S): C 174.520 174.520 175.616 -1.096 RESID 113 (S): CA 61.390 61.390 60.861 0.529 RESID 113 (S): CB 62.630 62.630 63.289 -0.659 RESID 113 (S): H 7.720 7.720 7.634 0.086 RESID 114 (M): N 121.890 121.890 118.698 3.192 RESID 114 (M): HA 4.530 4.530 4.522 0.008 RESID 114 (M): C 173.850 173.850 175.189 -1.339 RESID 114 (M): CA 55.330 55.330 55.378 -0.048 RESID 114 (M): CB 34.040 34.040 33.586 0.455 RESID 114 (M): H 7.480 7.480 7.184 0.296 RESID 115 (E): N 114.160 114.160 115.810 -1.650 RESID 115 (E): HA 3.900 3.900 3.955 -0.055 RESID 115 (E): C 174.880 174.880 175.447 -0.567 RESID 115 (E): CA 57.270 57.270 56.889 0.381 RESID 115 (E): CB 26.510 26.510 27.190 -0.680 RESID 115 (E): H 8.110 8.110 7.726 0.384 RESID 116 (L): N 119.870 119.870 120.466 -0.596 RESID 116 (L): HA 4.660 4.660 4.529 0.131 RESID 116 (L): C 174.910 174.910 176.118 -1.208 RESID 116 (L): CA 53.100 53.100 53.421 -0.321 RESID 116 (L): CB 45.570 45.570 43.017 2.553 RESID 116 (L): H 7.970 7.970 7.969 0.001 RESID 117 (A): N 123.730 123.730 127.691 -3.961 RESID 117 (A): HA 4.450 4.450 4.545 -0.095 RESID 117 (A): C 174.870 174.870 175.523 -0.653 RESID 117 (A): CA 50.870 50.870 51.402 -0.532 RESID 117 (A): CB 20.700 20.700 20.312 0.388 RESID 117 (A): H 7.530 7.530 8.652 -1.122 RESID 118 (L): N 121.610 121.610 121.733 -0.123 RESID 118 (L): HA 5.480 5.480 5.362 0.118 RESID 118 (L): C 175.560 175.560 175.726 -0.166 RESID 118 (L): CA 53.840 53.840 54.036 -0.196 RESID 118 (L): CB 43.490 43.490 45.065 -1.575 RESID 118 (L): H 8.250 8.250 8.343 -0.093 RESID 119 (E): N 127.300 127.300 123.596 3.704 RESID 119 (E): HA 5.120 5.120 4.873 0.247 RESID 119 (E): C 171.510 171.510 174.217 -2.707 RESID 119 (E): CA 52.970 52.970 52.878 0.092 RESID 119 (E): CB 32.870 32.870 32.689 0.181 RESID 119 (E): H 8.730 8.730 8.628 0.102 RESID 120 (P): HA 4.570 4.570 4.146 0.424 RESID 120 (P): C 176.420 176.420 176.633 -0.213 RESID 120 (P): CA 61.760 61.760 62.121 -0.361 RESID 120 (P): CB 32.390 32.390 32.100 0.290 RESID 121 (S): N 117.040 117.040 114.444 2.596 RESID 121 (S): HA 4.060 4.060 4.335 -0.275 RESID 121 (S): C 175.150 175.150 176.136 -0.986 RESID 121 (S): CA 59.230 59.230 57.061 2.169 RESID 121 (S): CB 62.970 62.970 65.031 -2.061 RESID 121 (S): H 8.690 8.690 8.022 0.668 RESID 122 (D): N 124.140 124.140 118.949 5.191 RESID 122 (D): HA 4.370 4.370 4.472 -0.102 RESID 122 (D): C 176.240 176.240 176.272 -0.032 RESID 122 (D): CA 57.100 57.100 55.791 1.310 RESID 122 (D): CB 40.190 40.190 40.618 -0.428 RESID 122 (D): H 8.830 8.830 8.735 0.095 RESID 123 (D): N 115.720 115.720 116.588 -0.868 RESID 123 (D): HA 4.620 4.620 4.581 0.039 RESID 123 (D): C 174.850 174.850 174.881 -0.031 RESID 123 (D): CA 52.790 52.790 53.344 -0.554 RESID 123 (D): CB 40.270 40.270 39.330 0.940 RESID 123 (D): H 8.210 8.210 8.332 -0.122 RESID 124 (F): N 122.440 122.440 121.816 0.624 RESID 124 (F): HA 5.030 5.030 4.485 0.545 RESID 124 (F): C 174.040 174.040 175.522 -1.482 RESID 124 (F): CA 56.040 56.040 58.847 -2.807 RESID 124 (F): CB 42.170 42.170 40.430 1.740 RESID 124 (F): H 8.060 8.060 7.464 0.596 RESID 125 (N): N 126.850 126.850 122.160 4.690 RESID 125 (N): HA 4.740 4.740 4.135 0.605 RESID 125 (N): C 175.070 175.070 173.560 1.510 RESID 125 (N): CA 53.430 53.430 53.877 -0.447 RESID 125 (N): CB 39.730 39.730 38.109 1.621 RESID 125 (N): H 7.700 7.700 7.748 -0.048 RESID 126 (D): N 120.330 120.330 119.081 1.249 RESID 126 (D): HA 4.130 4.130 4.665 -0.535 RESID 126 (D): C 176.280 176.280 175.016 1.264 RESID 126 (D): CA 56.030 56.030 55.143 0.887 RESID 126 (D): CB 39.100 39.100 42.242 -3.142 RESID 126 (D): H 7.300 7.300 8.598 -1.298 RESID 127 (E): N 127.840 127.840 119.306 8.534 RESID 127 (E): HA 4.360 4.360 4.467 -0.107 RESID 127 (E): CA 55.470 55.470 55.142 0.329 RESID 127 (E): H 8.320 8.320 8.298 0.022 RESID 128 (P): HA 4.670 4.670 4.496 0.174 RESID 128 (P): C 176.010 176.010 176.743 -0.733 RESID 128 (P): CA 63.630 63.630 62.418 1.212 RESID 128 (P): CB 31.940 31.940 32.466 -0.526 RESID 129 (V): N 122.940 122.940 117.422 5.518 RESID 129 (V): HA 3.990 3.990 4.034 -0.044 RESID 129 (V): C 173.650 173.650 175.713 -2.063 RESID 129 (V): CA 60.980 60.980 61.693 -0.713 RESID 129 (V): CB 32.130 32.130 32.423 -0.293 RESID 129 (V): H 7.990 7.990 7.989 0.001 RESID 130 (K): N 124.620 124.620 122.194 2.426 RESID 130 (K): HA 4.510 4.510 4.220 0.290 RESID 130 (K): C 174.900 174.900 177.237 -2.337 RESID 130 (K): CA 53.150 53.150 56.054 -2.904 RESID 130 (K): CB 34.510 34.510 31.753 2.757 RESID 130 (K): H 8.240 8.240 8.320 -0.080 RESID 131 (L): HA 3.800 3.800 4.460 -0.660 RESID 131 (L): C 178.400 178.400 177.595 0.805 RESID 131 (L): CA 56.050 56.050 57.004 -0.954 RESID 131 (L): CB 40.800 40.800 41.767 -0.967 RESID 132 (S): N 115.550 115.550 111.856 3.694 RESID 132 (S): HA 4.610 4.610 4.475 0.135 RESID 132 (S): C 172.970 172.970 174.232 -1.262 RESID 132 (S): CA 58.620 58.620 57.294 1.326 RESID 132 (S): CB 63.310 63.310 62.528 0.782 RESID 132 (S): H 9.070 9.070 7.847 1.223 N HA C CA CB H RESID 3 (L): 3.391 0.091 -1.509 -0.161 -0.928 0.345 RESID 4 (P): ----- -0.013 ----- 0.883 0.219 ----- RESID 5 (S): ----- 0.167 0.010 0.067 -0.140 ----- RESID 6 (G): 4.069 ----- -0.703 -0.602 ----- 1.171 RESID 7 (H): -1.589 -0.260 ----- 2.177 0.652 -1.004 RESID 8 (P): ----- 0.290 0.914 -0.187 -1.014 ----- RESID 9 (K): 1.023 -0.061 -0.398 0.382 ----- 0.181 RESID 10 (S): -2.097 -0.131 0.186 -1.477 ----- 0.254 RESID 11 (R): 1.358 0.048 -0.700 -0.220 0.481 -1.309 RESID 12 (L): -0.395 -0.187 -1.123 -1.579 -1.625 -0.631 RESID 13 (I): -0.889 0.181 0.289 0.335 -0.288 -0.104 RESID 14 (K): 3.019 0.037 0.810 1.472 -0.008 -0.293 RESID 15 (K): 0.648 0.135 0.313 -0.383 -0.444 -0.017 RESID 16 (F): -0.851 0.429 2.702 -3.494 0.612 0.589 RESID 17 (T): 4.263 0.370 -0.483 1.142 0.409 1.272 RESID 18 (A): -0.708 0.165 0.599 0.096 -0.380 -0.423 RESID 19 (L): 0.035 0.023 0.535 2.654 0.348 0.019 RESID 20 (G): -3.063 ----- ----- -0.714 ----- 0.362 RESID 21 (P): ----- 0.564 -1.625 0.741 -3.620 ----- RESID 22 (Y): 2.939 0.913 -0.295 -1.383 3.389 -0.516 RESID 23 (I): -5.096 0.163 -2.071 0.717 0.187 0.476 RESID 24 (R): -0.615 ----- 0.152 -3.624 ----- -0.118 RESID 25 (E): 0.378 -0.072 -0.304 1.857 -0.289 0.594 RESID 26 (G): 2.857 ----- 0.681 0.568 ----- 0.034 RESID 27 (Q): -2.478 -0.340 -0.339 0.490 -1.667 -0.452 RESID 28 (C): 0.459 0.187 -1.522 -0.923 -0.926 -0.902 RESID 29 (E): 4.920 0.468 0.063 -1.387 0.555 -0.802 RESID 31 (N): ----- 0.073 ----- -0.653 0.648 ----- RESID 32 (R): ----- 1.170 ----- 0.157 1.548 ----- RESID 34 (F): ----- 0.163 -1.149 0.768 0.856 ----- RESID 35 (F): 4.340 0.359 -0.427 -1.673 0.470 0.411 RESID 36 (D): -0.717 0.087 ----- 1.689 0.508 0.851 RESID 37 (C): ----- -0.430 -0.182 -0.496 -1.044 ----- RESID 38 (L): 2.350 -0.851 -0.716 -1.099 -5.770 -0.283 RESID 39 (A): -2.650 -0.377 2.218 2.618 -0.361 -0.986 RESID 40 (V): 2.924 0.285 0.651 1.560 1.729 0.763 RESID 41 (C): ----- -0.524 -1.304 2.457 -2.966 ----- RESID 42 (V): 6.002 -0.366 -0.118 0.535 0.383 -0.025 RESID 43 (N): 0.156 -0.088 0.690 -0.118 -1.361 -0.575 RESID 44 (V): 1.663 -0.119 -0.222 0.005 -0.237 0.141 RESID 45 (K): 3.069 -0.077 ----- 1.548 -0.185 0.079 RESID 46 (P): ----- -0.045 -1.530 0.581 -0.301 ----- RESID 47 (A): 2.756 0.228 -0.663 -0.700 -1.270 -0.019 RESID 48 (P): ----- -0.484 0.155 1.448 -0.280 ----- RESID 49 (E): -1.193 0.172 -0.685 -0.091 -0.325 0.727 RESID 50 (K): 2.102 0.142 -0.778 -0.367 0.866 0.929 RESID 51 (R): -0.107 0.213 -1.330 -0.163 1.312 0.072 RESID 52 (E): -2.866 -0.063 0.125 -0.169 ----- 0.076 RESID 53 (F): -5.101 0.030 0.231 0.882 0.859 0.119 RESID 54 (W): 3.324 1.136 2.135 -0.956 0.266 0.532 RESID 55 (G): 2.160 ----- ----- 1.679 ----- 1.124 RESID 57 (W): ----- 0.595 ----- 2.635 ----- ----- RESID 58 (M): 0.613 -0.612 ----- 0.027 0.741 1.418 RESID 59 (E): ----- 0.343 0.094 -0.514 ----- ----- RESID 60 (L): 6.755 0.983 0.622 -0.620 2.694 1.082 RESID 61 (E): 3.350 0.680 -0.474 -0.179 -0.792 0.612 RESID 62 (A): 2.110 0.205 -1.012 0.284 2.024 0.667 RESID 63 (Q): 1.665 0.346 -1.546 -0.183 -2.033 0.124 RESID 64 (E): 1.914 -0.458 0.709 2.032 -0.380 0.081 RESID 65 (K): -0.727 0.149 0.816 -0.696 1.325 0.614 RESID 66 (R): -3.308 0.677 -0.413 -2.349 -1.499 -0.090 RESID 67 (F): 3.440 0.793 1.273 -1.476 -2.158 0.702 RESID 68 (T): -5.369 1.486 2.945 -2.594 -0.896 0.811 RESID 69 (Y): -5.871 1.185 0.793 -1.122 4.875 -0.383 RESID 70 (R): -4.023 1.321 0.954 0.911 -1.032 -0.061 RESID 71 (Y): -2.534 ----- ----- -1.886 ----- 0.588 RESID 72 (Q): ----- -0.278 ----- 0.291 -1.276 ----- RESID 73 (F): ----- 1.376 1.952 -3.985 -1.171 ----- RESID 74 (G): -0.370 ----- ----- 2.572 ----- 1.570 RESID 75 (L): ----- 0.381 -0.532 -0.744 0.582 ----- RESID 76 (F): 8.639 -0.760 0.917 0.508 ----- 1.217 RESID 77 (D): -2.264 -0.268 1.723 -0.105 -1.241 -0.338 RESID 78 (K): -2.504 0.280 -0.061 -0.698 -1.172 0.552 RESID 79 (E): 2.273 -0.069 -0.141 -0.920 -0.409 -0.131 RESID 80 (G): 2.153 ----- -1.012 -0.067 ----- -0.034 RESID 81 (N): -0.013 0.406 -1.589 -1.680 1.236 -0.190 RESID 82 (W): 0.591 0.649 1.880 0.072 ----- 0.548 RESID 83 (T): -3.246 0.193 -0.266 -1.598 1.194 0.458 RESID 84 (V): 2.926 0.199 -0.145 0.825 -0.450 0.624 RESID 85 (V): -3.361 0.298 ----- -1.158 -0.055 -1.031 RESID 86 (P): ----- -0.150 0.314 0.199 -0.312 ----- RESID 87 (I): 2.714 0.663 -0.626 0.673 -0.106 0.578 RESID 88 (N): -2.450 -0.096 ----- -1.401 -1.557 0.490 RESID 90 (T): ----- -0.044 -0.162 -0.120 -0.167 ----- RESID 91 (E): 0.962 0.086 0.719 0.325 0.200 0.814 RESID 92 (V): -0.170 -0.220 -0.699 1.225 0.026 -0.667 RESID 93 (V): 0.051 -0.175 0.445 0.599 -0.271 0.265 RESID 94 (E): -0.510 0.168 0.578 0.042 -0.093 0.037 RESID 95 (R): 0.138 0.167 0.673 -0.738 -0.041 -0.515 RESID 96 (L): 3.883 -0.536 -1.552 0.997 -2.366 0.862 RESID 97 (E): -1.844 -0.247 -1.123 0.770 -1.457 0.213 RESID 98 (Y): -0.127 -0.239 1.373 0.795 0.139 0.590 RESID 99 (T): -4.737 0.125 1.422 -1.125 0.520 0.680 RESID 100 (L): 6.367 -0.910 -0.383 0.153 0.399 0.102 RESID 101 (R): 0.636 -0.567 0.432 1.527 -0.263 0.710 RESID 102 (E): -0.132 -0.141 -0.230 0.366 0.858 0.215 RESID 103 (F): -1.020 -0.269 -2.035 -0.875 0.191 -0.797 RESID 104 (H): -0.256 -1.256 -1.738 1.917 1.880 0.853 RESID 105 (E): -1.027 -0.183 -0.496 0.662 -0.433 0.326 RESID 106 (K): -1.304 0.029 0.623 -0.199 0.827 -1.318 RESID 107 (L): 2.860 -0.475 -1.199 -0.271 -0.550 0.582 RESID 108 (R): 1.031 -0.349 0.080 -0.420 -0.337 1.231 RESID 109 (D): 0.824 -0.060 0.467 -0.093 -0.817 0.262 RESID 110 (L): 1.822 0.096 1.535 -0.119 -0.643 0.445 RESID 111 (L): 2.809 -0.017 0.890 0.373 -2.006 0.433 RESID 112 (I): 4.104 0.322 2.705 -0.529 -0.332 0.809 RESID 113 (S): 5.096 0.159 -1.096 0.529 -0.659 0.086 RESID 114 (M): 3.192 0.008 -1.339 -0.048 0.455 0.296 RESID 115 (E): -1.650 -0.055 -0.567 0.381 -0.680 0.384 RESID 116 (L): -0.596 0.131 -1.208 -0.321 2.553 0.001 RESID 117 (A): -3.961 -0.095 -0.653 -0.532 0.388 -1.122 RESID 118 (L): -0.123 0.118 -0.166 -0.196 -1.575 -0.093 RESID 119 (E): 3.704 0.247 -2.707 0.092 0.181 0.102 RESID 120 (P): ----- 0.424 -0.213 -0.361 0.290 ----- RESID 121 (S): 2.596 -0.275 -0.986 2.169 -2.061 0.668 RESID 122 (D): 5.191 -0.102 -0.032 1.310 -0.428 0.095 RESID 123 (D): -0.868 0.039 -0.031 -0.554 0.940 -0.122 RESID 124 (F): 0.624 0.545 -1.482 -2.807 1.740 0.596 RESID 125 (N): 4.690 0.605 1.510 -0.447 1.621 -0.048 RESID 126 (D): 1.249 -0.535 1.264 0.887 -3.142 -1.298 RESID 127 (E): 8.534 -0.107 ----- 0.329 ----- 0.022 RESID 128 (P): ----- 0.174 -0.733 1.212 -0.526 ----- RESID 129 (V): 5.518 -0.044 -2.063 -0.713 -0.293 0.001 RESID 130 (K): 2.426 0.290 -2.337 -2.904 2.757 -0.080 RESID 131 (L): ----- -0.660 0.805 -0.954 -0.967 ----- RESID 132 (S): 3.694 0.135 -1.262 1.326 0.782 1.223 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 106 Average Difference: -0.860 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 131 Average Difference: -0.103 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 111 Average Difference: 0.099 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 127 Average Difference: 0.013 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 111 Average Difference: 0.126 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 106 Average Difference: -0.190 +/- 0.617 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.101 5.179 RESID 2 (T): HA 4.550 4.550 4.822 -0.272 RESID 2 (T): C 174.150 174.150 174.878 -0.728 RESID 2 (T): CA 61.600 61.600 61.238 0.362 RESID 2 (T): CB 69.970 69.970 69.954 0.016 RESID 2 (T): H 8.470 8.470 8.018 0.452 RESID 3 (L): N 125.130 125.130 121.525 3.605 RESID 3 (L): HA 4.660 4.660 4.479 0.181 RESID 3 (L): C 176.690 176.690 177.876 -1.186 RESID 3 (L): CA 53.540 53.540 53.590 -0.050 RESID 3 (L): CB 40.050 40.050 40.940 -0.889 RESID 3 (L): H 8.580 8.580 8.103 0.477 RESID 4 (P): HA 4.360 4.360 4.369 -0.009 RESID 4 (P): CA 65.470 65.470 64.543 0.927 RESID 4 (P): CB 31.890 31.890 31.781 0.109 RESID 5 (S): HA 4.580 4.580 4.413 0.167 RESID 5 (S): C 175.510 175.510 175.649 -0.139 RESID 5 (S): CA 59.410 59.410 58.580 0.830 RESID 5 (S): CB 63.110 63.110 63.242 -0.132 RESID 6 (G): N 112.010 112.010 109.080 2.930 RESID 6 (G): C 173.300 173.300 174.521 -1.221 RESID 6 (G): CA 44.530 44.530 44.992 -0.462 RESID 6 (G): H 8.620 8.620 7.655 0.965 RESID 7 (H): N 119.440 119.440 122.682 -3.242 RESID 7 (H): HA 4.680 4.680 4.854 -0.174 RESID 7 (H): CA 56.340 56.340 55.147 1.193 RESID 7 (H): CB 31.030 31.030 30.515 0.515 RESID 7 (H): H 7.170 7.170 7.824 -0.654 RESID 8 (P): HA 4.790 4.790 4.550 0.240 RESID 8 (P): C 178.140 178.140 176.893 1.247 RESID 8 (P): CA 62.850 62.850 63.303 -0.453 RESID 8 (P): CB 31.980 31.980 33.059 -1.079 RESID 9 (K): N 127.570 127.570 126.383 1.187 RESID 9 (K): HA 4.170 4.170 4.192 -0.022 RESID 9 (K): C 178.050 178.050 178.916 -0.866 RESID 9 (K): CA 60.830 60.830 60.718 0.112 RESID 9 (K): H 9.000 9.000 8.718 0.282 RESID 10 (S): N 113.610 113.610 115.094 -1.484 RESID 10 (S): HA 4.120 4.120 4.323 -0.203 RESID 10 (S): C 176.750 176.750 176.463 0.287 RESID 10 (S): CA 61.050 61.050 61.294 -0.244 RESID 10 (S): H 9.170 9.170 8.304 0.866 RESID 11 (R): N 122.220 122.220 120.192 2.028 RESID 11 (R): HA 4.150 4.150 4.126 0.024 RESID 11 (R): C 177.890 177.890 178.645 -0.755 RESID 11 (R): CA 58.280 58.280 59.027 -0.747 RESID 11 (R): CB 30.010 30.010 29.748 0.262 RESID 11 (R): H 7.100 7.100 8.475 -1.375 RESID 12 (L): N 121.360 121.360 120.346 1.014 RESID 12 (L): HA 3.570 3.570 3.818 -0.248 RESID 12 (L): C 177.890 177.890 178.669 -0.779 RESID 12 (L): CA 56.000 56.000 58.128 -2.128 RESID 12 (L): CB 39.440 39.440 41.932 -2.492 RESID 12 (L): H 7.220 7.220 7.399 -0.179 RESID 13 (I): N 118.920 118.920 120.156 -1.236 RESID 13 (I): HA 3.770 3.770 3.757 0.013 RESID 13 (I): C 179.060 179.060 178.759 0.301 RESID 13 (I): CA 65.130 65.130 64.869 0.261 RESID 13 (I): CB 36.430 36.430 36.905 -0.475 RESID 13 (I): H 8.590 8.590 8.216 0.374 RESID 14 (K): N 121.950 121.950 118.882 3.068 RESID 14 (K): HA 4.130 4.130 4.162 -0.032 RESID 14 (K): C 179.810 179.810 179.058 0.752 RESID 14 (K): CA 60.060 60.060 59.022 1.038 RESID 14 (K): CB 32.080 32.080 32.060 0.020 RESID 14 (K): H 7.730 7.730 7.707 0.023 RESID 15 (K): N 119.750 119.750 120.094 -0.344 RESID 15 (K): HA 4.120 4.120 3.979 0.141 RESID 15 (K): C 179.700 179.700 179.526 0.174 RESID 15 (K): CA 58.730 58.730 59.332 -0.602 RESID 15 (K): CB 31.950 31.950 32.231 -0.281 RESID 15 (K): H 7.800 7.800 7.409 0.391 RESID 16 (F): N 117.660 117.660 118.315 -0.655 RESID 16 (F): HA 4.760 4.760 4.415 0.345 RESID 16 (F): C 180.960 180.960 178.336 2.624 RESID 16 (F): CA 56.640 56.640 59.961 -3.321 RESID 16 (F): CB 38.800 38.800 38.304 0.496 RESID 16 (F): H 9.130 9.130 8.507 0.623 RESID 17 (T): N 120.130 120.130 116.110 4.020 RESID 17 (T): HA 4.370 4.370 4.164 0.206 RESID 17 (T): C 175.550 175.550 176.032 -0.482 RESID 17 (T): CA 66.840 66.840 65.800 1.040 RESID 17 (T): CB 68.920 68.920 68.659 0.261 RESID 17 (T): H 8.940 8.940 7.789 1.151 RESID 18 (A): N 122.170 122.170 122.614 -0.444 RESID 18 (A): HA 4.380 4.380 4.281 0.099 RESID 18 (A): C 178.110 178.110 177.587 0.523 RESID 18 (A): CA 53.390 53.390 53.312 0.077 RESID 18 (A): CB 18.300 18.300 18.766 -0.466 RESID 18 (A): H 7.310 7.310 7.556 -0.246 RESID 19 (L): N 116.080 116.080 116.478 -0.398 RESID 19 (L): HA 4.370 4.370 4.558 -0.188 RESID 19 (L): C 176.620 176.620 176.322 0.298 RESID 19 (L): CA 56.630 56.630 54.222 2.408 RESID 19 (L): CB 42.420 42.420 42.350 0.070 RESID 19 (L): H 7.580 7.580 7.556 0.024 RESID 20 (G): N 103.280 103.280 106.471 -3.191 RESID 20 (G): CA 44.060 44.060 44.780 -0.720 RESID 20 (G): H 7.650 7.650 7.354 0.296 RESID 21 (P): HA 4.870 4.870 4.333 0.537 RESID 21 (P): C 174.850 174.850 176.308 -1.458 RESID 21 (P): CA 63.140 63.140 62.346 0.794 RESID 21 (P): CB 28.900 28.900 32.326 -3.426 RESID 22 (Y): N 120.690 120.690 117.240 3.450 RESID 22 (Y): HA 5.180 5.180 4.342 0.838 RESID 22 (Y): C 176.340 176.340 176.761 -0.421 RESID 22 (Y): CA 57.780 57.780 59.433 -1.653 RESID 22 (Y): CB 41.500 41.500 38.162 3.338 RESID 22 (Y): H 7.680 7.680 8.203 -0.523 RESID 23 (I): N 119.130 119.130 123.543 -4.413 RESID 23 (I): HA 4.120 4.120 4.093 0.027 RESID 23 (I): C 174.210 174.210 176.328 -2.118 RESID 23 (I): CA 61.830 61.830 61.188 0.642 RESID 23 (I): CB 38.500 38.500 38.259 0.241 RESID 23 (I): H 8.860 8.860 8.634 0.226 RESID 24 (R): N 126.540 126.540 127.409 -0.869 RESID 24 (R): C 177.290 177.290 176.651 0.639 RESID 24 (R): CA 52.090 52.090 56.144 -4.054 RESID 24 (R): H 8.100 8.100 8.794 -0.694 RESID 25 (E): N 126.990 126.990 125.109 1.881 RESID 25 (E): HA 4.100 4.100 4.145 -0.045 RESID 25 (E): C 176.780 176.780 177.080 -0.300 RESID 25 (E): CA 60.860 60.860 58.408 2.452 RESID 25 (E): CB 29.650 29.650 30.216 -0.566 RESID 25 (E): H 9.400 9.400 8.367 1.033 RESID 26 (G): N 109.830 109.830 105.136 4.694 RESID 26 (G): C 174.380 174.380 173.777 0.603 RESID 26 (G): CA 45.520 45.520 44.369 1.151 RESID 26 (G): H 8.070 8.070 7.581 0.489 RESID 27 (Q): N 117.670 117.670 119.885 -2.215 RESID 27 (Q): HA 4.310 4.310 4.438 -0.128 RESID 27 (Q): C 175.350 175.350 176.924 -1.574 RESID 27 (Q): CA 55.320 55.320 55.655 -0.335 RESID 27 (Q): CB 29.340 29.340 29.249 0.091 RESID 27 (Q): H 7.690 7.690 8.743 -1.053 RESID 28 (C): N 119.770 119.770 120.330 -0.560 RESID 28 (C): HA 4.540 4.540 4.528 0.012 RESID 28 (C): C 173.480 173.480 175.680 -2.200 RESID 28 (C): CA 58.810 58.810 59.370 -0.560 RESID 28 (C): CB 27.070 27.070 28.677 -1.607 RESID 28 (C): H 7.510 7.510 7.881 -0.371 RESID 29 (E): N 124.370 124.370 121.690 2.680 RESID 29 (E): HA 4.540 4.540 4.418 0.122 RESID 29 (E): C 174.810 174.810 174.703 0.107 RESID 29 (E): CA 55.560 55.560 55.700 -0.140 RESID 29 (E): CB 30.030 30.030 28.477 1.554 RESID 29 (E): H 7.840 7.840 8.505 -0.665 RESID 31 (N): HA 4.580 4.580 4.595 -0.015 RESID 31 (N): CA 53.450 53.450 52.637 0.813 RESID 31 (N): CB 39.200 39.200 37.803 1.397 RESID 32 (R): HA 5.510 5.510 4.510 1.000 RESID 32 (R): CA 55.050 55.050 54.308 0.742 RESID 32 (R): CB 33.480 33.480 32.950 0.530 RESID 34 (F): HA 5.240 5.240 4.784 0.456 RESID 34 (F): C 172.210 172.210 174.440 -2.230 RESID 34 (F): CA 57.690 57.690 57.260 0.430 RESID 34 (F): CB 44.100 44.100 41.312 2.788 RESID 35 (F): N 125.800 125.800 121.046 4.754 RESID 35 (F): HA 5.170 5.170 4.856 0.314 RESID 35 (F): C 173.110 173.110 173.951 -0.841 RESID 35 (F): CA 54.860 54.860 57.441 -2.581 RESID 35 (F): CB 43.250 43.250 42.586 0.664 RESID 35 (F): H 8.660 8.660 8.859 -0.199 RESID 36 (D): N 120.960 120.960 124.250 -3.290 RESID 36 (D): HA 4.580 4.580 4.920 -0.340 RESID 36 (D): CA 54.160 54.160 53.712 0.448 RESID 36 (D): CB 41.030 41.030 41.776 -0.746 RESID 36 (D): H 9.370 9.370 8.470 0.900 RESID 37 (C): HA 3.990 3.990 4.383 -0.393 RESID 37 (C): C 173.460 173.460 173.115 0.345 RESID 37 (C): CA 57.610 57.610 57.000 0.610 RESID 37 (C): CB 27.170 27.170 29.501 -2.331 RESID 38 (L): N 131.890 131.890 123.882 8.008 RESID 38 (L): HA 4.210 4.210 4.575 -0.365 RESID 38 (L): C 175.570 175.570 176.191 -0.621 RESID 38 (L): CA 53.530 53.530 53.844 -0.314 RESID 38 (L): CB 37.270 37.270 41.767 -4.497 RESID 38 (L): H 8.430 8.430 8.086 0.344 RESID 39 (A): N 127.100 127.100 129.476 -2.376 RESID 39 (A): HA 4.340 4.340 4.423 -0.083 RESID 39 (A): C 178.500 178.500 176.501 1.999 RESID 39 (A): CA 55.380 55.380 53.296 2.084 RESID 39 (A): CB 21.110 21.110 20.226 0.885 RESID 39 (A): H 7.960 7.960 8.888 -0.928 RESID 40 (V): N 116.260 116.260 115.594 0.666 RESID 40 (V): HA 4.620 4.620 4.481 0.139 RESID 40 (V): C 173.990 173.990 174.494 -0.504 RESID 40 (V): CA 60.940 60.940 60.166 0.774 RESID 40 (V): CB 36.480 36.480 35.661 0.819 RESID 40 (V): H 8.590 8.590 7.792 0.798 RESID 41 (C): HA 3.880 3.880 5.035 -1.155 RESID 41 (C): C 174.640 174.640 175.535 -0.895 RESID 41 (C): CA 59.280 59.280 58.765 0.515 RESID 41 (C): CB 26.700 26.700 28.060 -1.360 RESID 42 (V): N 131.320 131.320 126.767 4.553 RESID 42 (V): HA 3.480 3.480 4.073 -0.593 RESID 42 (V): C 176.270 176.270 175.243 1.027 RESID 42 (V): CA 65.390 65.390 63.022 2.368 RESID 42 (V): CB 31.840 31.840 32.191 -0.350 RESID 42 (V): H 8.610 8.610 8.700 -0.090 RESID 43 (N): N 116.070 116.070 119.265 -3.195 RESID 43 (N): HA 4.790 4.790 4.567 0.223 RESID 43 (N): C 175.160 175.160 173.722 1.438 RESID 43 (N): CA 52.690 52.690 53.973 -1.283 RESID 43 (N): CB 39.940 39.940 38.579 1.361 RESID 43 (N): H 7.280 7.280 7.365 -0.085 RESID 44 (V): N 121.350 121.350 122.018 -0.668 RESID 44 (V): HA 4.120 4.120 4.112 0.008 RESID 44 (V): C 175.460 175.460 176.130 -0.670 RESID 44 (V): CA 61.930 61.930 62.656 -0.726 RESID 44 (V): CB 31.630 31.630 33.366 -1.736 RESID 44 (V): H 8.520 8.520 8.402 0.118 RESID 45 (K): N 123.190 123.190 120.287 2.903 RESID 45 (K): HA 4.210 4.210 4.269 -0.059 RESID 45 (K): CA 59.080 59.080 57.843 1.237 RESID 45 (K): CB 30.500 30.500 31.131 -0.631 RESID 45 (K): H 8.100 8.100 8.427 -0.327 RESID 46 (P): HA 4.370 4.370 4.400 -0.030 RESID 46 (P): C 174.380 174.380 175.804 -1.424 RESID 46 (P): CA 63.060 63.060 62.481 0.579 RESID 46 (P): CB 31.660 31.660 31.968 -0.308 RESID 47 (A): N 124.500 124.500 121.600 2.900 RESID 47 (A): HA 4.470 4.470 4.247 0.223 RESID 47 (A): C 176.130 176.130 177.958 -1.828 RESID 47 (A): CA 50.740 50.740 51.607 -0.867 RESID 47 (A): CB 17.300 17.300 18.257 -0.957 RESID 47 (A): H 8.300 8.300 8.325 -0.025 RESID 48 (P): HA 3.810 3.810 4.251 -0.441 RESID 48 (P): C 178.270 178.270 177.970 0.300 RESID 48 (P): CA 66.150 66.150 64.666 1.484 RESID 48 (P): CB 31.990 31.990 31.977 0.013 RESID 49 (E): N 116.300 116.300 117.837 -1.537 RESID 49 (E): HA 4.290 4.290 4.046 0.244 RESID 49 (E): C 176.550 176.550 177.183 -0.633 RESID 49 (E): CA 58.120 58.120 58.733 -0.613 RESID 49 (E): CB 28.290 28.290 28.174 0.116 RESID 49 (E): H 9.390 9.390 8.840 0.550 RESID 50 (K): N 120.030 120.030 117.890 2.140 RESID 50 (K): HA 4.460 4.460 4.305 0.155 RESID 50 (K): C 175.070 175.070 176.745 -1.675 RESID 50 (K): CA 54.670 54.670 55.395 -0.726 RESID 50 (K): CB 33.170 33.170 32.297 0.873 RESID 50 (K): H 8.350 8.350 7.225 1.125 RESID 51 (R): N 119.720 119.720 121.324 -1.604 RESID 51 (R): HA 4.300 4.300 3.896 0.404 RESID 51 (R): C 174.530 174.530 175.102 -0.572 RESID 51 (R): CA 56.690 56.690 57.332 -0.642 RESID 51 (R): CB 32.000 32.000 29.828 2.172 RESID 51 (R): H 7.220 7.220 7.428 -0.208 RESID 52 (E): N 119.700 119.700 124.436 -4.736 RESID 52 (E): HA 4.690 4.690 4.008 0.682 RESID 52 (E): C 175.260 175.260 174.315 0.945 RESID 52 (E): CA 54.730 54.730 55.016 -0.285 RESID 52 (E): H 8.690 8.690 8.228 0.462 RESID 53 (F): N 116.950 116.950 120.689 -3.739 RESID 53 (F): HA 5.160 5.160 5.008 0.152 RESID 53 (F): C 174.970 174.970 175.233 -0.263 RESID 53 (F): CA 56.960 56.960 55.074 1.886 RESID 53 (F): CB 44.210 44.210 41.415 2.795 RESID 53 (F): H 8.590 8.590 7.608 0.982 RESID 54 (W): N 123.100 123.100 120.391 2.709 RESID 54 (W): HA 5.900 5.900 4.746 1.154 RESID 54 (W): C 177.820 177.820 176.127 1.693 RESID 54 (W): CA 56.240 56.240 57.524 -1.284 RESID 54 (W): CB 31.870 31.870 30.805 1.065 RESID 54 (W): H 9.520 9.520 9.042 0.478 RESID 55 (G): N 110.840 110.840 108.825 2.015 RESID 55 (G): CA 47.240 47.240 44.071 3.169 RESID 55 (G): H 9.550 9.550 8.164 1.386 RESID 57 (W): HA 5.210 5.210 4.922 0.288 RESID 57 (W): CA 57.700 57.700 57.454 0.246 RESID 58 (M): N 122.630 122.630 123.058 -0.428 RESID 58 (M): HA 4.370 4.370 4.730 -0.360 RESID 58 (M): CA 55.230 55.230 55.360 -0.130 RESID 58 (M): CB 35.910 35.910 33.511 2.399 RESID 58 (M): H 9.680 9.680 8.030 1.650 RESID 59 (E): HA 5.430 5.430 4.501 0.929 RESID 59 (E): C 175.570 175.570 175.934 -0.364 RESID 59 (E): CA 54.260 54.260 55.484 -1.224 RESID 60 (L): N 126.920 126.920 120.347 6.573 RESID 60 (L): HA 6.060 6.060 4.700 1.360 RESID 60 (L): C 176.470 176.470 175.188 1.282 RESID 60 (L): CA 52.610 52.610 52.900 -0.290 RESID 60 (L): CB 47.480 47.480 44.941 2.539 RESID 60 (L): H 9.610 9.610 8.301 1.309 RESID 61 (E): N 123.560 123.560 120.376 3.184 RESID 61 (E): HA 5.180 5.180 4.409 0.771 RESID 61 (E): C 174.930 174.930 175.554 -0.624 RESID 61 (E): CA 55.050 55.050 54.828 0.222 RESID 61 (E): CB 32.200 32.200 31.932 0.268 RESID 61 (E): H 9.070 9.070 8.353 0.717 RESID 62 (A): N 129.830 129.830 129.803 0.027 RESID 62 (A): HA 3.120 3.120 3.216 -0.096 RESID 62 (A): C 175.760 175.760 176.407 -0.647 RESID 62 (A): CA 52.680 52.680 52.231 0.449 RESID 62 (A): CB 21.330 21.330 18.795 2.535 RESID 62 (A): H 9.030 9.030 8.436 0.594 RESID 63 (Q): N 122.550 122.550 123.542 -0.992 RESID 63 (Q): HA 4.750 4.750 4.262 0.488 RESID 63 (Q): C 175.470 175.470 177.285 -1.815 RESID 63 (Q): CA 53.940 53.940 54.900 -0.960 RESID 63 (Q): CB 29.650 29.650 30.488 -0.838 RESID 63 (Q): H 8.170 8.170 7.469 0.701 RESID 64 (E): N 120.760 120.760 119.801 0.959 RESID 64 (E): HA 3.550 3.550 4.006 -0.456 RESID 64 (E): C 176.740 176.740 176.883 -0.143 RESID 64 (E): CA 61.340 61.340 59.475 1.865 RESID 64 (E): CB 29.620 29.620 30.037 -0.417 RESID 64 (E): H 8.730 8.730 8.581 0.149 RESID 65 (K): N 112.820 112.820 116.417 -3.597 RESID 65 (K): HA 4.630 4.630 4.427 0.203 RESID 65 (K): C 175.960 175.960 174.865 1.095 RESID 65 (K): CA 54.790 54.790 55.191 -0.401 RESID 65 (K): CB 33.300 33.300 32.491 0.809 RESID 65 (K): H 8.750 8.750 8.078 0.672 RESID 66 (R): N 115.100 115.100 117.803 -2.703 RESID 66 (R): HA 5.300 5.300 4.953 0.347 RESID 66 (R): C 172.980 172.980 174.208 -1.228 RESID 66 (R): CA 53.530 53.530 55.089 -1.559 RESID 66 (R): CB 33.000 33.000 33.638 -0.638 RESID 66 (R): H 7.520 7.520 7.725 -0.205 RESID 67 (F): N 119.960 119.960 117.918 2.042 RESID 67 (F): HA 5.740 5.740 4.672 1.068 RESID 67 (F): C 176.040 176.040 173.997 2.043 RESID 67 (F): CA 56.120 56.120 57.709 -1.589 RESID 67 (F): CB 41.950 41.950 43.506 -1.556 RESID 67 (F): H 9.220 9.220 8.392 0.828 RESID 68 (T): N 111.030 111.030 118.070 -7.040 RESID 68 (T): HA 6.310 6.310 4.480 1.830 RESID 68 (T): C 175.340 175.340 172.608 2.732 RESID 68 (T): CA 57.990 57.990 59.931 -1.941 RESID 68 (T): CB 70.260 70.260 70.523 -0.263 RESID 68 (T): H 9.200 9.200 8.072 1.128 RESID 69 (Y): N 115.700 115.700 119.672 -3.972 RESID 69 (Y): HA 6.090 6.090 4.514 1.576 RESID 69 (Y): C 173.310 173.310 173.239 0.071 RESID 69 (Y): CA 55.500 55.500 57.422 -1.921 RESID 69 (Y): CB 44.600 44.600 42.103 2.497 RESID 69 (Y): H 8.190 8.190 8.434 -0.244 RESID 70 (R): N 115.070 115.070 118.963 -3.893 RESID 70 (R): HA 5.510 5.510 4.246 1.264 RESID 70 (R): C 175.220 175.220 174.293 0.927 RESID 70 (R): CA 55.150 55.150 54.342 0.808 RESID 70 (R): CB 32.780 32.780 33.930 -1.150 RESID 70 (R): H 8.160 8.160 8.394 -0.234 RESID 71 (Y): N 118.750 118.750 121.944 -3.194 RESID 71 (Y): CA 56.120 56.120 57.795 -1.675 RESID 71 (Y): H 9.220 9.220 8.121 1.099 RESID 72 (Q): HA 4.420 4.420 4.928 -0.508 RESID 72 (Q): CA 54.850 54.850 55.181 -0.331 RESID 72 (Q): CB 30.990 30.990 33.174 -2.184 RESID 73 (F): HA 5.830 5.830 4.940 0.890 RESID 73 (F): C 177.280 177.280 176.045 1.235 RESID 73 (F): CA 53.680 53.680 57.196 -3.516 RESID 73 (F): CB 39.800 39.800 41.874 -2.074 RESID 74 (G): N 108.520 108.520 109.554 -1.034 RESID 74 (G): CA 47.480 47.480 44.669 2.811 RESID 74 (G): H 9.350 9.350 8.187 1.163 RESID 75 (L): HA 5.370 5.370 4.962 0.408 RESID 75 (L): C 174.270 174.270 174.715 -0.445 RESID 75 (L): CA 53.790 53.790 54.321 -0.531 RESID 75 (L): CB 46.860 46.860 46.118 0.742 RESID 76 (F): N 135.230 135.230 126.362 8.868 RESID 76 (F): HA 4.340 4.340 4.878 -0.538 RESID 76 (F): C 174.690 174.690 173.655 1.035 RESID 76 (F): CA 56.900 56.900 55.755 1.145 RESID 76 (F): H 9.840 9.840 8.776 1.064 RESID 77 (D): N 125.580 125.580 127.207 -1.627 RESID 77 (D): HA 4.330 4.330 4.425 -0.095 RESID 77 (D): C 178.310 178.310 176.558 1.752 RESID 77 (D): CA 52.750 52.750 52.080 0.670 RESID 77 (D): CB 42.460 42.460 44.177 -1.717 RESID 77 (D): H 7.940 7.940 8.094 -0.154 RESID 78 (K): N 116.610 116.610 118.880 -2.270 RESID 78 (K): HA 4.090 4.090 3.828 0.262 RESID 78 (K): C 176.910 176.910 176.783 0.127 RESID 78 (K): CA 57.580 57.580 58.466 -0.886 RESID 78 (K): CB 31.030 31.030 32.033 -1.003 RESID 78 (K): H 9.030 9.030 8.349 0.681 RESID 79 (E): N 120.510 120.510 116.900 3.610 RESID 79 (E): HA 4.260 4.260 4.356 -0.096 RESID 79 (E): C 176.160 176.160 176.272 -0.112 RESID 79 (E): CA 55.330 55.330 55.225 0.105 RESID 79 (E): CB 29.420 29.420 29.477 -0.056 RESID 79 (E): H 7.850 7.850 7.892 -0.042 RESID 80 (G): N 109.610 109.610 108.545 1.065 RESID 80 (G): C 172.820 172.820 174.139 -1.319 RESID 80 (G): CA 45.380 45.380 45.738 -0.358 RESID 80 (G): H 7.800 7.800 7.269 0.531 RESID 81 (N): N 117.680 117.680 117.720 -0.040 RESID 81 (N): HA 4.710 4.710 4.613 0.097 RESID 81 (N): C 174.110 174.110 175.530 -1.420 RESID 81 (N): CA 51.160 51.160 52.213 -1.053 RESID 81 (N): CB 40.160 40.160 39.072 1.088 RESID 81 (N): H 7.560 7.560 7.869 -0.309 RESID 82 (W): N 122.870 122.870 122.178 0.692 RESID 82 (W): HA 5.150 5.150 4.635 0.515 RESID 82 (W): C 177.480 177.480 175.471 2.009 RESID 82 (W): CA 57.260 57.260 57.200 0.060 RESID 82 (W): H 8.480 8.480 8.103 0.377 RESID 83 (T): N 118.050 118.050 120.345 -2.295 RESID 83 (T): HA 4.820 4.820 4.306 0.514 RESID 83 (T): C 173.630 173.630 173.536 0.094 RESID 83 (T): CA 60.470 60.470 61.079 -0.609 RESID 83 (T): CB 72.050 72.050 71.229 0.821 RESID 83 (T): H 9.280 9.280 8.060 1.220 RESID 84 (V): N 125.990 125.990 123.708 2.282 RESID 84 (V): HA 4.530 4.530 3.910 0.620 RESID 84 (V): C 175.440 175.440 175.454 -0.014 RESID 84 (V): CA 64.280 64.280 63.051 1.229 RESID 84 (V): CB 31.630 31.630 31.783 -0.153 RESID 84 (V): H 9.100 9.100 8.270 0.830 RESID 85 (V): N 124.640 124.640 128.558 -3.918 RESID 85 (V): HA 4.970 4.970 4.534 0.436 RESID 85 (V): CA 58.050 58.050 59.309 -1.259 RESID 85 (V): CB 35.190 35.190 35.363 -0.173 RESID 85 (V): H 7.430 7.430 8.141 -0.711 RESID 86 (P): HA 4.480 4.480 4.656 -0.176 RESID 86 (P): C 175.970 175.970 176.277 -0.307 RESID 86 (P): CA 62.920 62.920 62.388 0.532 RESID 86 (P): CB 31.930 31.930 32.171 -0.241 RESID 87 (I): N 123.980 123.980 121.894 2.086 RESID 87 (I): HA 3.920 3.920 3.498 0.422 RESID 87 (I): C 175.510 175.510 175.549 -0.039 RESID 87 (I): CA 60.120 60.120 60.200 -0.080 RESID 87 (I): CB 37.550 37.550 36.605 0.945 RESID 87 (I): H 8.500 8.500 8.079 0.421 RESID 88 (N): N 119.050 119.050 126.278 -7.228 RESID 88 (N): HA 4.360 4.360 4.746 -0.386 RESID 88 (N): CA 52.210 52.210 52.691 -0.481 RESID 88 (N): CB 37.740 37.740 39.866 -2.126 RESID 88 (N): H 8.390 8.390 8.642 -0.252 RESID 90 (T): HA 3.800 3.800 3.855 -0.055 RESID 90 (T): C 175.860 175.860 175.887 -0.027 RESID 90 (T): CA 66.300 66.300 65.510 0.790 RESID 90 (T): CB 68.380 68.380 68.940 -0.560 RESID 91 (E): N 120.430 120.430 120.391 0.039 RESID 91 (E): HA 4.110 4.110 4.086 0.024 RESID 91 (E): C 179.320 179.320 178.627 0.693 RESID 91 (E): CA 59.460 59.460 58.969 0.491 RESID 91 (E): CB 29.040 29.040 28.744 0.296 RESID 91 (E): H 9.440 9.440 8.639 0.801 RESID 92 (V): N 119.810 119.810 120.316 -0.506 RESID 92 (V): HA 3.620 3.620 3.801 -0.181 RESID 92 (V): C 177.270 177.270 177.502 -0.232 RESID 92 (V): CA 65.950 65.950 66.384 -0.434 RESID 92 (V): CB 31.480 31.480 31.990 -0.510 RESID 92 (V): H 7.010 7.010 7.713 -0.703 RESID 93 (V): N 120.570 120.570 120.540 0.030 RESID 93 (V): HA 3.290 3.290 3.470 -0.180 RESID 93 (V): C 177.970 177.970 177.718 0.252 RESID 93 (V): CA 67.350 67.350 66.394 0.956 RESID 93 (V): CB 31.460 31.460 31.510 -0.050 RESID 93 (V): H 7.720 7.720 7.239 0.481 RESID 94 (E): N 118.100 118.100 117.947 0.153 RESID 94 (E): HA 4.110 4.110 4.061 0.049 RESID 94 (E): C 179.420 179.420 178.939 0.481 RESID 94 (E): CA 59.650 59.650 59.627 0.023 RESID 94 (E): CB 29.390 29.390 29.173 0.217 RESID 94 (E): H 8.320 8.320 8.072 0.248 RESID 95 (R): N 120.330 120.330 120.605 -0.275 RESID 95 (R): HA 4.370 4.370 4.234 0.136 RESID 95 (R): C 179.510 179.510 178.748 0.762 RESID 95 (R): CA 57.540 57.540 58.342 -0.801 RESID 95 (R): CB 29.620 29.620 29.649 -0.029 RESID 95 (R): H 7.350 7.350 7.847 -0.497 RESID 96 (L): N 124.600 124.600 120.654 3.946 RESID 96 (L): HA 3.830 3.830 4.316 -0.486 RESID 96 (L): C 177.600 177.600 179.654 -2.054 RESID 96 (L): CA 59.290 59.290 58.737 0.553 RESID 96 (L): CB 39.600 39.600 41.988 -2.388 RESID 96 (L): H 8.600 8.600 8.069 0.531 RESID 97 (E): N 118.190 118.190 119.968 -1.778 RESID 97 (E): HA 3.740 3.740 4.093 -0.353 RESID 97 (E): C 177.630 177.630 179.189 -1.559 RESID 97 (E): CA 60.440 60.440 59.809 0.631 RESID 97 (E): CB 28.220 28.220 29.665 -1.445 RESID 97 (E): H 8.540 8.540 8.189 0.351 RESID 98 (Y): N 119.160 119.160 119.890 -0.730 RESID 98 (Y): HA 4.070 4.070 4.273 -0.203 RESID 98 (Y): C 179.010 179.010 177.406 1.604 RESID 98 (Y): CA 62.120 62.120 61.508 0.612 RESID 98 (Y): CB 38.790 38.790 38.953 -0.163 RESID 98 (Y): H 8.380 8.380 7.774 0.606 RESID 99 (T): N 109.220 109.220 115.436 -6.216 RESID 99 (T): HA 4.310 4.310 4.036 0.274 RESID 99 (T): C 178.320 178.320 176.751 1.569 RESID 99 (T): CA 64.890 64.890 66.951 -2.061 RESID 99 (T): CB 69.810 69.810 69.140 0.670 RESID 99 (T): H 8.480 8.480 8.458 0.022 RESID 100 (L): N 128.250 128.250 120.801 7.449 RESID 100 (L): HA 3.540 3.540 3.676 -0.136 RESID 100 (L): C 177.870 177.870 178.370 -0.500 RESID 100 (L): CA 58.200 58.200 58.006 0.194 RESID 100 (L): CB 41.460 41.460 41.133 0.327 RESID 100 (L): H 8.200 8.200 8.314 -0.114 RESID 101 (R): N 118.550 118.550 119.716 -1.166 RESID 101 (R): HA 3.610 3.610 3.953 -0.343 RESID 101 (R): C 178.930 178.930 178.482 0.448 RESID 101 (R): CA 60.460 60.460 58.964 1.496 RESID 101 (R): CB 29.290 29.290 29.603 -0.313 RESID 101 (R): H 8.440 8.440 7.352 1.088 RESID 102 (E): N 119.760 119.760 118.696 1.064 RESID 102 (E): HA 3.920 3.920 3.946 -0.026 RESID 102 (E): C 178.360 178.360 178.990 -0.630 RESID 102 (E): CA 58.950 58.950 58.829 0.121 RESID 102 (E): CB 30.020 30.020 29.024 0.996 RESID 102 (E): H 7.970 7.970 7.839 0.131 RESID 103 (F): N 119.570 119.570 119.436 0.134 RESID 103 (F): HA 3.920 3.920 4.090 -0.170 RESID 103 (F): C 175.350 175.350 176.695 -1.345 RESID 103 (F): CA 60.800 60.800 59.834 0.966 RESID 103 (F): CB 39.540 39.540 38.337 1.204 RESID 103 (F): H 7.630 7.630 8.219 -0.589 RESID 104 (H): N 119.160 119.160 119.488 -0.328 RESID 104 (H): HA 3.030 3.030 3.838 -0.808 RESID 104 (H): C 175.460 175.460 176.973 -1.513 RESID 104 (H): CA 60.710 60.710 58.570 2.140 RESID 104 (H): CB 31.730 31.730 29.470 2.260 RESID 104 (H): H 8.800 8.800 7.408 1.392 RESID 105 (E): N 117.900 117.900 118.609 -0.709 RESID 105 (E): HA 3.440 3.440 3.459 -0.019 RESID 105 (E): C 177.990 177.990 178.645 -0.655 RESID 105 (E): CA 59.610 59.610 59.029 0.581 RESID 105 (E): CB 29.300 29.300 29.296 0.004 RESID 105 (E): H 7.890 7.890 7.494 0.396 RESID 106 (K): N 117.260 117.260 118.474 -1.214 RESID 106 (K): HA 3.970 3.970 4.027 -0.057 RESID 106 (K): C 179.570 179.570 178.693 0.877 RESID 106 (K): CA 58.710 58.710 58.801 -0.091 RESID 106 (K): CB 32.780 32.780 32.225 0.555 RESID 106 (K): H 6.870 6.870 7.351 -0.481 RESID 107 (L): N 123.180 123.180 121.431 1.749 RESID 107 (L): HA 3.450 3.450 3.820 -0.370 RESID 107 (L): C 177.170 177.170 178.362 -1.192 RESID 107 (L): CA 57.340 57.340 56.572 0.768 RESID 107 (L): CB 41.240 41.240 40.413 0.827 RESID 107 (L): H 8.020 8.020 7.573 0.447 RESID 108 (R): N 120.070 120.070 119.583 0.487 RESID 108 (R): HA 3.410 3.410 3.812 -0.402 RESID 108 (R): C 178.460 178.460 177.883 0.577 RESID 108 (R): CA 59.640 59.640 60.101 -0.461 RESID 108 (R): CB 29.210 29.210 29.682 -0.472 RESID 108 (R): H 8.680 8.680 7.763 0.917 RESID 109 (D): N 119.480 119.480 119.349 0.131 RESID 109 (D): HA 4.310 4.310 4.296 0.014 RESID 109 (D): C 178.900 178.900 178.483 0.417 RESID 109 (D): CA 57.140 57.140 57.053 0.087 RESID 109 (D): CB 39.870 39.870 40.510 -0.640 RESID 109 (D): H 7.890 7.890 7.556 0.334 RESID 110 (L): N 122.740 122.740 120.769 1.971 RESID 110 (L): HA 4.100 4.100 3.951 0.149 RESID 110 (L): C 179.830 179.830 178.645 1.185 RESID 110 (L): CA 57.680 57.680 57.984 -0.305 RESID 110 (L): CB 41.290 41.290 41.963 -0.673 RESID 110 (L): H 7.650 7.650 7.376 0.274 RESID 111 (L): N 122.170 122.170 119.010 3.160 RESID 111 (L): HA 3.830 3.830 3.748 0.082 RESID 111 (L): C 179.990 179.990 179.131 0.859 RESID 111 (L): CA 58.610 58.610 58.044 0.566 RESID 111 (L): CB 39.380 39.380 41.389 -2.009 RESID 111 (L): H 8.320 8.320 7.752 0.568 RESID 112 (I): N 122.490 122.490 119.474 3.016 RESID 112 (I): HA 3.970 3.970 3.594 0.376 RESID 112 (I): C 180.930 180.930 178.339 2.591 RESID 112 (I): CA 64.660 64.660 65.389 -0.729 RESID 112 (I): CB 37.320 37.320 37.672 -0.352 RESID 112 (I): H 8.790 8.790 8.173 0.617 RESID 113 (S): N 119.860 119.860 114.661 5.199 RESID 113 (S): HA 4.400 4.400 4.231 0.169 RESID 113 (S): C 174.520 174.520 175.680 -1.160 RESID 113 (S): CA 61.390 61.390 60.921 0.469 RESID 113 (S): CB 62.630 62.630 63.268 -0.638 RESID 113 (S): H 7.720 7.720 7.518 0.202 RESID 114 (M): N 121.890 121.890 117.927 3.963 RESID 114 (M): HA 4.530 4.530 4.501 0.029 RESID 114 (M): C 173.850 173.850 174.813 -0.963 RESID 114 (M): CA 55.330 55.330 55.465 -0.135 RESID 114 (M): CB 34.040 34.040 33.520 0.520 RESID 114 (M): H 7.480 7.480 7.225 0.255 RESID 115 (E): N 114.160 114.160 116.682 -2.522 RESID 115 (E): HA 3.900 3.900 3.949 -0.049 RESID 115 (E): C 174.880 174.880 175.333 -0.453 RESID 115 (E): CA 57.270 57.270 56.942 0.328 RESID 115 (E): CB 26.510 26.510 27.163 -0.653 RESID 115 (E): H 8.110 8.110 7.690 0.420 RESID 116 (L): N 119.870 119.870 118.530 1.340 RESID 116 (L): HA 4.660 4.660 4.661 -0.001 RESID 116 (L): C 174.910 174.910 175.780 -0.870 RESID 116 (L): CA 53.100 53.100 52.971 0.129 RESID 116 (L): CB 45.570 45.570 44.978 0.592 RESID 116 (L): H 7.970 7.970 7.642 0.328 RESID 117 (A): N 123.730 123.730 123.292 0.438 RESID 117 (A): HA 4.450 4.450 4.630 -0.180 RESID 117 (A): C 174.870 174.870 176.047 -1.177 RESID 117 (A): CA 50.870 50.870 50.943 -0.073 RESID 117 (A): CB 20.700 20.700 20.664 0.036 RESID 117 (A): H 7.530 7.530 8.507 -0.977 RESID 118 (L): N 121.610 121.610 120.748 0.862 RESID 118 (L): HA 5.480 5.480 4.892 0.588 RESID 118 (L): C 175.560 175.560 176.546 -0.986 RESID 118 (L): CA 53.840 53.840 54.186 -0.346 RESID 118 (L): CB 43.490 43.490 43.064 0.426 RESID 118 (L): H 8.250 8.250 8.482 -0.232 RESID 119 (E): N 127.300 127.300 122.884 4.416 RESID 119 (E): HA 5.120 5.120 4.799 0.321 RESID 119 (E): C 171.510 171.510 174.369 -2.859 RESID 119 (E): CA 52.970 52.970 54.227 -1.257 RESID 119 (E): CB 32.870 32.870 32.615 0.255 RESID 119 (E): H 8.730 8.730 8.783 -0.053 RESID 120 (P): HA 4.570 4.570 4.446 0.124 RESID 120 (P): C 176.420 176.420 175.865 0.555 RESID 120 (P): CA 61.760 61.760 62.481 -0.721 RESID 120 (P): CB 32.390 32.390 32.386 0.004 RESID 121 (S): N 117.040 117.040 115.354 1.686 RESID 121 (S): HA 4.060 4.060 4.246 -0.186 RESID 121 (S): C 175.150 175.150 176.247 -1.097 RESID 121 (S): CA 59.230 59.230 58.822 0.408 RESID 121 (S): CB 62.970 62.970 64.202 -1.232 RESID 121 (S): H 8.690 8.690 8.174 0.516 RESID 122 (D): N 124.140 124.140 127.000 -2.860 RESID 122 (D): HA 4.370 4.370 4.505 -0.135 RESID 122 (D): C 176.240 176.240 176.378 -0.138 RESID 122 (D): CA 57.100 57.100 56.608 0.492 RESID 122 (D): CB 40.190 40.190 40.976 -0.786 RESID 122 (D): H 8.830 8.830 8.642 0.188 RESID 123 (D): N 115.720 115.720 117.940 -2.220 RESID 123 (D): HA 4.620 4.620 4.811 -0.191 RESID 123 (D): C 174.850 174.850 174.689 0.161 RESID 123 (D): CA 52.790 52.790 53.151 -0.361 RESID 123 (D): CB 40.270 40.270 41.048 -0.778 RESID 123 (D): H 8.210 8.210 7.885 0.325 RESID 124 (F): N 122.440 122.440 119.269 3.171 RESID 124 (F): HA 5.030 5.030 4.809 0.221 RESID 124 (F): C 174.040 174.040 174.346 -0.306 RESID 124 (F): CA 56.040 56.040 57.587 -1.547 RESID 124 (F): CB 42.170 42.170 40.895 1.274 RESID 124 (F): H 8.060 8.060 7.781 0.279 RESID 125 (N): N 126.850 126.850 123.046 3.804 RESID 125 (N): HA 4.740 4.740 4.551 0.189 RESID 125 (N): C 175.070 175.070 173.632 1.438 RESID 125 (N): CA 53.430 53.430 53.876 -0.446 RESID 125 (N): CB 39.730 39.730 39.713 0.017 RESID 125 (N): H 7.700 7.700 8.445 -0.745 RESID 126 (D): N 120.330 120.330 115.495 4.835 RESID 126 (D): HA 4.130 4.130 4.263 -0.133 RESID 126 (D): C 176.280 176.280 174.230 2.050 RESID 126 (D): CA 56.030 56.030 53.790 2.240 RESID 126 (D): CB 39.100 39.100 41.233 -2.132 RESID 126 (D): H 7.300 7.300 7.202 0.098 RESID 127 (E): N 127.840 127.840 120.732 7.108 RESID 127 (E): HA 4.360 4.360 4.404 -0.044 RESID 127 (E): CA 55.470 55.470 54.932 0.538 RESID 127 (E): H 8.320 8.320 8.155 0.165 RESID 128 (P): HA 4.670 4.670 4.719 -0.049 RESID 128 (P): C 176.010 176.010 176.433 -0.423 RESID 128 (P): CA 63.630 63.630 63.076 0.554 RESID 128 (P): CB 31.940 31.940 32.377 -0.437 RESID 129 (V): N 122.940 122.940 118.685 4.255 RESID 129 (V): HA 3.990 3.990 4.185 -0.195 RESID 129 (V): C 173.650 173.650 175.994 -2.344 RESID 129 (V): CA 60.980 60.980 61.605 -0.625 RESID 129 (V): CB 32.130 32.130 32.436 -0.306 RESID 129 (V): H 7.990 7.990 7.938 0.052 RESID 130 (K): N 124.620 124.620 126.385 -1.765 RESID 130 (K): HA 4.510 4.510 4.331 0.179 RESID 130 (K): C 174.900 174.900 176.773 -1.873 RESID 130 (K): CA 53.150 53.150 56.119 -2.969 RESID 130 (K): CB 34.510 34.510 32.051 2.459 RESID 130 (K): H 8.240 8.240 8.482 -0.242 RESID 131 (L): HA 3.800 3.800 4.585 -0.785 RESID 131 (L): C 178.400 178.400 177.924 0.476 RESID 131 (L): CA 56.050 56.050 56.338 -0.288 RESID 131 (L): CB 40.800 40.800 42.455 -1.655 RESID 132 (S): N 115.550 115.550 114.311 1.239 RESID 132 (S): HA 4.610 4.610 4.605 0.005 RESID 132 (S): C 172.970 172.970 173.513 -0.543 RESID 132 (S): CA 58.620 58.620 57.766 0.855 RESID 132 (S): CB 63.310 63.310 61.538 1.772 RESID 132 (S): H 9.070 9.070 8.189 0.881 N HA C CA CB H RESID 3 (L): 3.605 0.181 -1.186 -0.050 -0.889 0.477 RESID 4 (P): ----- -0.009 ----- 0.927 0.109 ----- RESID 5 (S): ----- 0.167 -0.139 0.830 -0.132 ----- RESID 6 (G): 2.930 ----- -1.221 -0.462 ----- 0.965 RESID 7 (H): -3.242 -0.174 ----- 1.193 0.515 -0.654 RESID 8 (P): ----- 0.240 1.247 -0.453 -1.079 ----- RESID 9 (K): 1.187 -0.022 -0.866 0.112 ----- 0.282 RESID 10 (S): -1.484 -0.203 0.287 -0.244 ----- 0.866 RESID 11 (R): 2.028 0.024 -0.755 -0.747 0.262 -1.375 RESID 12 (L): 1.014 -0.248 -0.779 -2.128 -2.492 -0.179 RESID 13 (I): -1.236 0.013 0.301 0.261 -0.475 0.374 RESID 14 (K): 3.068 -0.032 0.752 1.038 0.020 0.023 RESID 15 (K): -0.344 0.141 0.174 -0.602 -0.281 0.391 RESID 16 (F): -0.655 0.345 2.624 -3.321 0.496 0.623 RESID 17 (T): 4.020 0.206 -0.482 1.040 0.261 1.151 RESID 18 (A): -0.444 0.099 0.523 0.077 -0.466 -0.246 RESID 19 (L): -0.398 -0.188 0.298 2.408 0.070 0.024 RESID 20 (G): -3.191 ----- ----- -0.720 ----- 0.296 RESID 21 (P): ----- 0.537 -1.458 0.794 -3.426 ----- RESID 22 (Y): 3.450 0.838 -0.421 -1.653 3.338 -0.523 RESID 23 (I): -4.413 0.027 -2.118 0.642 0.241 0.226 RESID 24 (R): -0.869 ----- 0.639 -4.054 ----- -0.694 RESID 25 (E): 1.881 -0.045 -0.300 2.452 -0.566 1.033 RESID 26 (G): 4.694 ----- 0.603 1.151 ----- 0.489 RESID 27 (Q): -2.215 -0.128 -1.574 -0.335 0.091 -1.053 RESID 28 (C): -0.560 0.012 -2.200 -0.560 -1.607 -0.371 RESID 29 (E): 2.680 0.122 0.107 -0.140 1.554 -0.665 RESID 31 (N): ----- -0.015 ----- 0.813 1.397 ----- RESID 32 (R): ----- 1.000 ----- 0.742 0.530 ----- RESID 34 (F): ----- 0.456 -2.230 0.430 2.788 ----- RESID 35 (F): 4.754 0.314 -0.841 -2.581 0.664 -0.199 RESID 36 (D): -3.290 -0.340 ----- 0.448 -0.746 0.900 RESID 37 (C): ----- -0.393 0.345 0.610 -2.331 ----- RESID 38 (L): 8.008 -0.365 -0.621 -0.314 -4.497 0.344 RESID 39 (A): -2.376 -0.083 1.999 2.084 0.885 -0.928 RESID 40 (V): 0.666 0.139 -0.504 0.774 0.819 0.798 RESID 41 (C): ----- -1.155 -0.895 0.515 -1.360 ----- RESID 42 (V): 4.553 -0.593 1.027 2.368 -0.350 -0.090 RESID 43 (N): -3.195 0.223 1.438 -1.283 1.361 -0.085 RESID 44 (V): -0.668 0.008 -0.670 -0.726 -1.736 0.118 RESID 45 (K): 2.903 -0.059 ----- 1.237 -0.631 -0.327 RESID 46 (P): ----- -0.030 -1.424 0.579 -0.308 ----- RESID 47 (A): 2.900 0.223 -1.828 -0.867 -0.957 -0.025 RESID 48 (P): ----- -0.441 0.300 1.484 0.013 ----- RESID 49 (E): -1.537 0.244 -0.633 -0.613 0.116 0.550 RESID 50 (K): 2.140 0.155 -1.675 -0.726 0.873 1.125 RESID 51 (R): -1.604 0.404 -0.572 -0.642 2.172 -0.208 RESID 52 (E): -4.736 0.682 0.945 -0.285 ----- 0.462 RESID 53 (F): -3.739 0.152 -0.263 1.886 2.795 0.982 RESID 54 (W): 2.709 1.154 1.693 -1.284 1.065 0.478 RESID 55 (G): 2.015 ----- ----- 3.169 ----- 1.386 RESID 57 (W): ----- 0.288 ----- 0.246 ----- ----- RESID 58 (M): -0.428 -0.360 ----- -0.130 2.399 1.650 RESID 59 (E): ----- 0.929 -0.364 -1.224 ----- ----- RESID 60 (L): 6.573 1.360 1.282 -0.290 2.539 1.309 RESID 61 (E): 3.184 0.771 -0.624 0.222 0.268 0.717 RESID 62 (A): 0.027 -0.096 -0.647 0.449 2.535 0.594 RESID 63 (Q): -0.992 0.488 -1.815 -0.960 -0.838 0.701 RESID 64 (E): 0.959 -0.456 -0.143 1.865 -0.417 0.149 RESID 65 (K): -3.597 0.203 1.095 -0.401 0.809 0.672 RESID 66 (R): -2.703 0.347 -1.228 -1.559 -0.638 -0.205 RESID 67 (F): 2.042 1.068 2.043 -1.589 -1.556 0.828 RESID 68 (T): -7.040 1.830 2.732 -1.941 -0.263 1.128 RESID 69 (Y): -3.972 1.576 0.071 -1.921 2.497 -0.244 RESID 70 (R): -3.893 1.264 0.927 0.808 -1.150 -0.234 RESID 71 (Y): -3.194 ----- ----- -1.675 ----- 1.099 RESID 72 (Q): ----- -0.508 ----- -0.331 -2.184 ----- RESID 73 (F): ----- 0.890 1.235 -3.516 -2.074 ----- RESID 74 (G): -1.034 ----- ----- 2.811 ----- 1.163 RESID 75 (L): ----- 0.408 -0.445 -0.531 0.742 ----- RESID 76 (F): 8.868 -0.538 1.035 1.145 ----- 1.064 RESID 77 (D): -1.627 -0.095 1.752 0.670 -1.717 -0.154 RESID 78 (K): -2.270 0.262 0.127 -0.886 -1.003 0.681 RESID 79 (E): 3.610 -0.096 -0.112 0.105 -0.056 -0.042 RESID 80 (G): 1.065 ----- -1.319 -0.358 ----- 0.531 RESID 81 (N): -0.040 0.097 -1.420 -1.053 1.088 -0.309 RESID 82 (W): 0.692 0.515 2.009 0.060 ----- 0.377 RESID 83 (T): -2.295 0.514 0.094 -0.609 0.821 1.220 RESID 84 (V): 2.282 0.620 -0.014 1.229 -0.153 0.830 RESID 85 (V): -3.918 0.436 ----- -1.259 -0.173 -0.711 RESID 86 (P): ----- -0.176 -0.307 0.532 -0.241 ----- RESID 87 (I): 2.086 0.422 -0.039 -0.080 0.945 0.421 RESID 88 (N): -7.228 -0.386 ----- -0.481 -2.126 -0.252 RESID 90 (T): ----- -0.055 -0.027 0.790 -0.560 ----- RESID 91 (E): 0.039 0.024 0.693 0.491 0.296 0.801 RESID 92 (V): -0.506 -0.181 -0.232 -0.434 -0.510 -0.703 RESID 93 (V): 0.030 -0.180 0.252 0.956 -0.050 0.481 RESID 94 (E): 0.153 0.049 0.481 0.023 0.217 0.248 RESID 95 (R): -0.275 0.136 0.762 -0.801 -0.029 -0.497 RESID 96 (L): 3.946 -0.486 -2.054 0.553 -2.388 0.531 RESID 97 (E): -1.778 -0.353 -1.559 0.631 -1.445 0.351 RESID 98 (Y): -0.730 -0.203 1.604 0.612 -0.163 0.606 RESID 99 (T): -6.216 0.274 1.569 -2.061 0.670 0.022 RESID 100 (L): 7.449 -0.136 -0.500 0.194 0.327 -0.114 RESID 101 (R): -1.166 -0.343 0.448 1.496 -0.313 1.088 RESID 102 (E): 1.064 -0.026 -0.630 0.121 0.996 0.131 RESID 103 (F): 0.134 -0.170 -1.345 0.966 1.204 -0.589 RESID 104 (H): -0.328 -0.808 -1.513 2.140 2.260 1.392 RESID 105 (E): -0.709 -0.019 -0.655 0.581 0.004 0.396 RESID 106 (K): -1.214 -0.057 0.877 -0.091 0.555 -0.481 RESID 107 (L): 1.749 -0.370 -1.192 0.768 0.827 0.447 RESID 108 (R): 0.487 -0.402 0.577 -0.461 -0.472 0.917 RESID 109 (D): 0.131 0.014 0.417 0.087 -0.640 0.334 RESID 110 (L): 1.971 0.149 1.185 -0.305 -0.673 0.274 RESID 111 (L): 3.160 0.082 0.859 0.566 -2.009 0.568 RESID 112 (I): 3.016 0.376 2.591 -0.729 -0.352 0.617 RESID 113 (S): 5.199 0.169 -1.160 0.469 -0.638 0.202 RESID 114 (M): 3.963 0.029 -0.963 -0.135 0.520 0.255 RESID 115 (E): -2.522 -0.049 -0.453 0.328 -0.653 0.420 RESID 116 (L): 1.340 -0.001 -0.870 0.129 0.592 0.328 RESID 117 (A): 0.438 -0.180 -1.177 -0.073 0.036 -0.977 RESID 118 (L): 0.862 0.588 -0.986 -0.346 0.426 -0.232 RESID 119 (E): 4.416 0.321 -2.859 -1.257 0.255 -0.053 RESID 120 (P): ----- 0.124 0.555 -0.721 0.004 ----- RESID 121 (S): 1.686 -0.186 -1.097 0.408 -1.232 0.516 RESID 122 (D): -2.860 -0.135 -0.138 0.492 -0.786 0.188 RESID 123 (D): -2.220 -0.191 0.161 -0.361 -0.778 0.325 RESID 124 (F): 3.171 0.221 -0.306 -1.547 1.274 0.279 RESID 125 (N): 3.804 0.189 1.438 -0.446 0.017 -0.745 RESID 126 (D): 4.835 -0.133 2.050 2.240 -2.132 0.098 RESID 127 (E): 7.108 -0.044 ----- 0.538 ----- 0.165 RESID 128 (P): ----- -0.049 -0.423 0.554 -0.437 ----- RESID 129 (V): 4.255 -0.195 -2.344 -0.625 -0.306 0.052 RESID 130 (K): -1.765 0.179 -1.873 -2.969 2.459 -0.242 RESID 131 (L): ----- -0.785 0.476 -0.288 -1.655 ----- RESID 132 (S): 1.239 0.005 -0.543 0.855 1.772 0.881 DATA CS_STAT_INFO N RMS: 3.212 ppm Count: 106 Average Difference: -0.535 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 131 Average Difference: -0.112 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 111 Average Difference: 0.118 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 127 Average Difference: 0.013 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 111 Average Difference: 0.048 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 106 Average Difference: -0.268 +/- 0.601 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.995 4.285 RESID 2 (T): HA 4.550 4.550 4.517 0.033 RESID 2 (T): C 174.150 174.150 174.778 -0.628 RESID 2 (T): CA 61.600 61.600 61.138 0.462 RESID 2 (T): CB 69.970 69.970 70.157 -0.187 RESID 2 (T): H 8.470 8.470 7.634 0.836 RESID 3 (L): N 125.130 125.130 121.665 3.465 RESID 3 (L): HA 4.660 4.660 4.600 0.060 RESID 3 (L): C 176.690 176.690 177.959 -1.269 RESID 3 (L): CA 53.540 53.540 53.193 0.347 RESID 3 (L): CB 40.050 40.050 40.872 -0.822 RESID 3 (L): H 8.580 8.580 8.120 0.460 RESID 4 (P): HA 4.360 4.360 4.361 -0.001 RESID 4 (P): CA 65.470 65.470 64.581 0.889 RESID 4 (P): CB 31.890 31.890 31.833 0.057 RESID 5 (S): HA 4.580 4.580 4.400 0.180 RESID 5 (S): C 175.510 175.510 175.642 -0.132 RESID 5 (S): CA 59.410 59.410 58.675 0.736 RESID 5 (S): CB 63.110 63.110 63.229 -0.119 RESID 6 (G): N 112.010 112.010 109.024 2.986 RESID 6 (G): C 173.300 173.300 174.298 -0.998 RESID 6 (G): CA 44.530 44.530 44.882 -0.352 RESID 6 (G): H 8.620 8.620 7.639 0.981 RESID 7 (H): N 119.440 119.440 121.346 -1.906 RESID 7 (H): HA 4.680 4.680 4.947 -0.267 RESID 7 (H): CA 56.340 56.340 53.692 2.648 RESID 7 (H): CB 31.030 31.030 30.833 0.197 RESID 7 (H): H 7.170 7.170 7.943 -0.773 RESID 8 (P): HA 4.790 4.790 4.493 0.297 RESID 8 (P): C 178.140 178.140 176.989 1.151 RESID 8 (P): CA 62.850 62.850 62.992 -0.142 RESID 8 (P): CB 31.980 31.980 32.999 -1.019 RESID 9 (K): N 127.570 127.570 126.913 0.657 RESID 9 (K): HA 4.170 4.170 4.242 -0.072 RESID 9 (K): C 178.050 178.050 178.426 -0.376 RESID 9 (K): CA 60.830 60.830 60.555 0.275 RESID 9 (K): H 9.000 9.000 8.744 0.256 RESID 10 (S): N 113.610 113.610 114.974 -1.364 RESID 10 (S): HA 4.120 4.120 4.269 -0.149 RESID 10 (S): C 176.750 176.750 176.730 0.020 RESID 10 (S): CA 61.050 61.050 61.755 -0.705 RESID 10 (S): H 9.170 9.170 8.636 0.534 RESID 11 (R): N 122.220 122.220 120.327 1.893 RESID 11 (R): HA 4.150 4.150 4.117 0.033 RESID 11 (R): C 177.890 177.890 178.596 -0.706 RESID 11 (R): CA 58.280 58.280 58.820 -0.540 RESID 11 (R): CB 30.010 30.010 29.675 0.335 RESID 11 (R): H 7.100 7.100 8.510 -1.410 RESID 12 (L): N 121.360 121.360 120.502 0.858 RESID 12 (L): HA 3.570 3.570 3.853 -0.283 RESID 12 (L): C 177.890 177.890 178.602 -0.712 RESID 12 (L): CA 56.000 56.000 57.810 -1.810 RESID 12 (L): CB 39.440 39.440 41.870 -2.430 RESID 12 (L): H 7.220 7.220 7.314 -0.094 RESID 13 (I): N 118.920 118.920 119.739 -0.819 RESID 13 (I): HA 3.770 3.770 3.735 0.035 RESID 13 (I): C 179.060 179.060 178.345 0.715 RESID 13 (I): CA 65.130 65.130 64.668 0.462 RESID 13 (I): CB 36.430 36.430 36.730 -0.300 RESID 13 (I): H 8.590 8.590 8.783 -0.193 RESID 14 (K): N 121.950 121.950 118.174 3.776 RESID 14 (K): HA 4.130 4.130 4.147 -0.017 RESID 14 (K): C 179.810 179.810 178.830 0.980 RESID 14 (K): CA 60.060 60.060 58.393 1.667 RESID 14 (K): CB 32.080 32.080 32.004 0.076 RESID 14 (K): H 7.730 7.730 7.819 -0.089 RESID 15 (K): N 119.750 119.750 119.336 0.414 RESID 15 (K): HA 4.120 4.120 3.995 0.125 RESID 15 (K): C 179.700 179.700 179.424 0.276 RESID 15 (K): CA 58.730 58.730 59.030 -0.300 RESID 15 (K): CB 31.950 31.950 32.306 -0.356 RESID 15 (K): H 7.800 7.800 7.234 0.566 RESID 16 (F): N 117.660 117.660 118.218 -0.558 RESID 16 (F): HA 4.760 4.760 4.262 0.498 RESID 16 (F): C 180.960 180.960 178.197 2.763 RESID 16 (F): CA 56.640 56.640 60.130 -3.490 RESID 16 (F): CB 38.800 38.800 38.155 0.645 RESID 16 (F): H 9.130 9.130 8.572 0.558 RESID 17 (T): N 120.130 120.130 116.032 4.098 RESID 17 (T): HA 4.370 4.370 4.056 0.314 RESID 17 (T): C 175.550 175.550 176.064 -0.514 RESID 17 (T): CA 66.840 66.840 65.964 0.876 RESID 17 (T): CB 68.920 68.920 68.252 0.668 RESID 17 (T): H 8.940 8.940 7.661 1.279 RESID 18 (A): N 122.170 122.170 123.183 -1.013 RESID 18 (A): HA 4.380 4.380 4.253 0.127 RESID 18 (A): C 178.110 178.110 177.844 0.266 RESID 18 (A): CA 53.390 53.390 53.733 -0.343 RESID 18 (A): CB 18.300 18.300 18.391 -0.091 RESID 18 (A): H 7.310 7.310 7.989 -0.679 RESID 19 (L): N 116.080 116.080 116.590 -0.510 RESID 19 (L): HA 4.370 4.370 4.468 -0.098 RESID 19 (L): C 176.620 176.620 176.199 0.421 RESID 19 (L): CA 56.630 56.630 54.019 2.611 RESID 19 (L): CB 42.420 42.420 41.940 0.480 RESID 19 (L): H 7.580 7.580 7.658 -0.078 RESID 20 (G): N 103.280 103.280 106.762 -3.482 RESID 20 (G): CA 44.060 44.060 44.935 -0.875 RESID 20 (G): H 7.650 7.650 7.292 0.358 RESID 21 (P): HA 4.870 4.870 4.457 0.413 RESID 21 (P): C 174.850 174.850 176.410 -1.560 RESID 21 (P): CA 63.140 63.140 62.471 0.669 RESID 21 (P): CB 28.900 28.900 32.460 -3.560 RESID 22 (Y): N 120.690 120.690 117.469 3.221 RESID 22 (Y): HA 5.180 5.180 4.313 0.867 RESID 22 (Y): C 176.340 176.340 176.685 -0.345 RESID 22 (Y): CA 57.780 57.780 59.621 -1.841 RESID 22 (Y): CB 41.500 41.500 38.505 2.995 RESID 22 (Y): H 7.680 7.680 8.394 -0.714 RESID 23 (I): N 119.130 119.130 123.299 -4.169 RESID 23 (I): HA 4.120 4.120 4.097 0.023 RESID 23 (I): C 174.210 174.210 176.140 -1.930 RESID 23 (I): CA 61.830 61.830 60.933 0.897 RESID 23 (I): CB 38.500 38.500 38.607 -0.107 RESID 23 (I): H 8.860 8.860 8.741 0.119 RESID 24 (R): N 126.540 126.540 127.518 -0.978 RESID 24 (R): C 177.290 177.290 176.042 1.248 RESID 24 (R): CA 52.090 52.090 55.737 -3.647 RESID 24 (R): H 8.100 8.100 8.691 -0.591 RESID 25 (E): N 126.990 126.990 126.090 0.900 RESID 25 (E): HA 4.100 4.100 4.281 -0.181 RESID 25 (E): C 176.780 176.780 177.237 -0.457 RESID 25 (E): CA 60.860 60.860 57.563 3.297 RESID 25 (E): CB 29.650 29.650 29.845 -0.195 RESID 25 (E): H 9.400 9.400 8.077 1.323 RESID 26 (G): N 109.830 109.830 111.753 -1.923 RESID 26 (G): C 174.380 174.380 173.818 0.562 RESID 26 (G): CA 45.520 45.520 45.084 0.436 RESID 26 (G): H 8.070 8.070 8.746 -0.676 RESID 27 (Q): N 117.670 117.670 121.037 -3.367 RESID 27 (Q): HA 4.310 4.310 4.316 -0.006 RESID 27 (Q): C 175.350 175.350 176.326 -0.976 RESID 27 (Q): CA 55.320 55.320 56.968 -1.648 RESID 27 (Q): CB 29.340 29.340 29.156 0.184 RESID 27 (Q): H 7.690 7.690 8.525 -0.835 RESID 28 (C): N 119.770 119.770 118.030 1.740 RESID 28 (C): HA 4.540 4.540 4.458 0.082 RESID 28 (C): C 173.480 173.480 174.191 -0.711 RESID 28 (C): CA 58.810 58.810 59.283 -0.473 RESID 28 (C): CB 27.070 27.070 29.206 -2.136 RESID 28 (C): H 7.510 7.510 7.765 -0.255 RESID 29 (E): N 124.370 124.370 122.962 1.408 RESID 29 (E): HA 4.540 4.540 4.323 0.217 RESID 29 (E): C 174.810 174.810 175.537 -0.727 RESID 29 (E): CA 55.560 55.560 56.521 -0.961 RESID 29 (E): CB 30.030 30.030 29.627 0.403 RESID 29 (E): H 7.840 7.840 8.256 -0.416 RESID 31 (N): HA 4.580 4.580 4.588 -0.008 RESID 31 (N): CA 53.450 53.450 52.183 1.267 RESID 31 (N): CB 39.200 39.200 38.813 0.387 RESID 32 (R): HA 5.510 5.510 4.494 1.016 RESID 32 (R): CA 55.050 55.050 55.713 -0.663 RESID 32 (R): CB 33.480 33.480 33.140 0.340 RESID 34 (F): HA 5.240 5.240 4.689 0.551 RESID 34 (F): C 172.210 172.210 174.016 -1.806 RESID 34 (F): CA 57.690 57.690 57.745 -0.055 RESID 34 (F): CB 44.100 44.100 41.645 2.455 RESID 35 (F): N 125.800 125.800 121.281 4.519 RESID 35 (F): HA 5.170 5.170 4.765 0.405 RESID 35 (F): C 173.110 173.110 173.664 -0.554 RESID 35 (F): CA 54.860 54.860 57.263 -2.403 RESID 35 (F): CB 43.250 43.250 43.121 0.129 RESID 35 (F): H 8.660 8.660 8.231 0.429 RESID 36 (D): N 120.960 120.960 123.971 -3.011 RESID 36 (D): HA 4.580 4.580 4.247 0.333 RESID 36 (D): CA 54.160 54.160 53.024 1.136 RESID 36 (D): CB 41.030 41.030 41.315 -0.285 RESID 36 (D): H 9.370 9.370 8.609 0.761 RESID 37 (C): HA 3.990 3.990 4.494 -0.504 RESID 37 (C): C 173.460 173.460 173.756 -0.296 RESID 37 (C): CA 57.610 57.610 57.834 -0.224 RESID 37 (C): CB 27.170 27.170 28.728 -1.558 RESID 38 (L): N 131.890 131.890 127.116 4.774 RESID 38 (L): HA 4.210 4.210 4.869 -0.659 RESID 38 (L): C 175.570 175.570 176.720 -1.150 RESID 38 (L): CA 53.530 53.530 54.062 -0.532 RESID 38 (L): CB 37.270 37.270 40.840 -3.570 RESID 38 (L): H 8.430 8.430 8.859 -0.429 RESID 39 (A): N 127.100 127.100 128.510 -1.410 RESID 39 (A): HA 4.340 4.340 4.437 -0.097 RESID 39 (A): C 178.500 178.500 177.120 1.380 RESID 39 (A): CA 55.380 55.380 53.723 1.657 RESID 39 (A): CB 21.110 21.110 20.150 0.960 RESID 39 (A): H 7.960 7.960 9.072 -1.112 RESID 40 (V): N 116.260 116.260 118.486 -2.226 RESID 40 (V): HA 4.620 4.620 4.544 0.076 RESID 40 (V): C 173.990 173.990 174.252 -0.262 RESID 40 (V): CA 60.940 60.940 60.592 0.348 RESID 40 (V): CB 36.480 36.480 35.097 1.383 RESID 40 (V): H 8.590 8.590 7.685 0.905 RESID 41 (C): HA 3.880 3.880 4.830 -0.950 RESID 41 (C): C 174.640 174.640 175.816 -1.176 RESID 41 (C): CA 59.280 59.280 57.804 1.476 RESID 41 (C): CB 26.700 26.700 28.820 -2.119 RESID 42 (V): N 131.320 131.320 119.086 12.234 RESID 42 (V): HA 3.480 3.480 4.112 -0.632 RESID 42 (V): C 176.270 176.270 175.713 0.557 RESID 42 (V): CA 65.390 65.390 63.090 2.300 RESID 42 (V): CB 31.840 31.840 31.770 0.070 RESID 42 (V): H 8.610 8.610 8.492 0.118 RESID 43 (N): N 116.070 116.070 116.745 -0.675 RESID 43 (N): HA 4.790 4.790 4.559 0.231 RESID 43 (N): C 175.160 175.160 174.778 0.382 RESID 43 (N): CA 52.690 52.690 53.987 -1.298 RESID 43 (N): CB 39.940 39.940 39.146 0.794 RESID 43 (N): H 7.280 7.280 8.063 -0.783 RESID 44 (V): N 121.350 121.350 114.526 6.824 RESID 44 (V): HA 4.120 4.120 4.238 -0.118 RESID 44 (V): C 175.460 175.460 175.637 -0.177 RESID 44 (V): CA 61.930 61.930 61.894 0.036 RESID 44 (V): CB 31.630 31.630 31.148 0.482 RESID 44 (V): H 8.520 8.520 8.504 0.016 RESID 45 (K): N 123.190 123.190 120.669 2.521 RESID 45 (K): HA 4.210 4.210 4.304 -0.094 RESID 45 (K): CA 59.080 59.080 58.080 1.000 RESID 45 (K): CB 30.500 30.500 30.647 -0.147 RESID 45 (K): H 8.100 8.100 8.550 -0.450 RESID 46 (P): HA 4.370 4.370 4.442 -0.072 RESID 46 (P): C 174.380 174.380 175.844 -1.464 RESID 46 (P): CA 63.060 63.060 62.464 0.596 RESID 46 (P): CB 31.660 31.660 31.854 -0.194 RESID 47 (A): N 124.500 124.500 122.308 2.192 RESID 47 (A): HA 4.470 4.470 4.225 0.245 RESID 47 (A): C 176.130 176.130 177.187 -1.057 RESID 47 (A): CA 50.740 50.740 51.870 -1.130 RESID 47 (A): CB 17.300 17.300 18.283 -0.983 RESID 47 (A): H 8.300 8.300 8.298 0.002 RESID 48 (P): HA 3.810 3.810 4.258 -0.448 RESID 48 (P): C 178.270 178.270 178.111 0.159 RESID 48 (P): CA 66.150 66.150 64.984 1.166 RESID 48 (P): CB 31.990 31.990 32.066 -0.076 RESID 49 (E): N 116.300 116.300 116.727 -0.427 RESID 49 (E): HA 4.290 4.290 4.071 0.219 RESID 49 (E): C 176.550 176.550 176.756 -0.206 RESID 49 (E): CA 58.120 58.120 58.238 -0.118 RESID 49 (E): CB 28.290 28.290 28.626 -0.336 RESID 49 (E): H 9.390 9.390 8.647 0.743 RESID 50 (K): N 120.030 120.030 118.631 1.399 RESID 50 (K): HA 4.460 4.460 4.271 0.189 RESID 50 (K): C 175.070 175.070 175.938 -0.868 RESID 50 (K): CA 54.670 54.670 55.094 -0.424 RESID 50 (K): CB 33.170 33.170 32.153 1.017 RESID 50 (K): H 8.350 8.350 7.651 0.699 RESID 51 (R): N 119.720 119.720 121.792 -2.072 RESID 51 (R): HA 4.300 4.300 4.099 0.201 RESID 51 (R): C 174.530 174.530 174.621 -0.091 RESID 51 (R): CA 56.690 56.690 56.404 0.286 RESID 51 (R): CB 32.000 32.000 30.413 1.587 RESID 51 (R): H 7.220 7.220 7.216 0.004 RESID 52 (E): N 119.700 119.700 122.472 -2.772 RESID 52 (E): HA 4.690 4.690 4.024 0.666 RESID 52 (E): C 175.260 175.260 174.528 0.732 RESID 52 (E): CA 54.730 54.730 54.615 0.115 RESID 52 (E): H 8.690 8.690 8.050 0.640 RESID 53 (F): N 116.950 116.950 117.681 -0.731 RESID 53 (F): HA 5.160 5.160 4.780 0.380 RESID 53 (F): C 174.970 174.970 174.777 0.193 RESID 53 (F): CA 56.960 56.960 55.288 1.672 RESID 53 (F): CB 44.210 44.210 41.990 2.220 RESID 53 (F): H 8.590 8.590 8.354 0.236 RESID 54 (W): N 123.100 123.100 120.908 2.192 RESID 54 (W): HA 5.900 5.900 4.814 1.086 RESID 54 (W): C 177.820 177.820 176.035 1.785 RESID 54 (W): CA 56.240 56.240 57.677 -1.437 RESID 54 (W): CB 31.870 31.870 30.135 1.735 RESID 54 (W): H 9.520 9.520 8.894 0.626 RESID 55 (G): N 110.840 110.840 110.326 0.514 RESID 55 (G): CA 47.240 47.240 45.755 1.485 RESID 55 (G): H 9.550 9.550 8.430 1.120 RESID 57 (W): HA 5.210 5.210 4.440 0.770 RESID 57 (W): CA 57.700 57.700 56.072 1.628 RESID 58 (M): N 122.630 122.630 124.374 -1.744 RESID 58 (M): HA 4.370 4.370 4.841 -0.471 RESID 58 (M): CA 55.230 55.230 54.532 0.698 RESID 58 (M): CB 35.910 35.910 33.905 2.005 RESID 58 (M): H 9.680 9.680 8.576 1.104 RESID 59 (E): HA 5.430 5.430 4.653 0.777 RESID 59 (E): C 175.570 175.570 175.111 0.459 RESID 59 (E): CA 54.260 54.260 55.281 -1.021 RESID 60 (L): N 126.920 126.920 122.549 4.371 RESID 60 (L): HA 6.060 6.060 4.930 1.130 RESID 60 (L): C 176.470 176.470 175.188 1.282 RESID 60 (L): CA 52.610 52.610 53.337 -0.727 RESID 60 (L): CB 47.480 47.480 45.069 2.411 RESID 60 (L): H 9.610 9.610 8.468 1.142 RESID 61 (E): N 123.560 123.560 120.991 2.569 RESID 61 (E): HA 5.180 5.180 4.609 0.571 RESID 61 (E): C 174.930 174.930 175.559 -0.629 RESID 61 (E): CA 55.050 55.050 55.138 -0.088 RESID 61 (E): CB 32.200 32.200 32.606 -0.406 RESID 61 (E): H 9.070 9.070 8.068 1.002 RESID 62 (A): N 129.830 129.830 129.633 0.197 RESID 62 (A): HA 3.120 3.120 3.512 -0.392 RESID 62 (A): C 175.760 175.760 177.022 -1.262 RESID 62 (A): CA 52.680 52.680 52.694 -0.014 RESID 62 (A): CB 21.330 21.330 18.963 2.367 RESID 62 (A): H 9.030 9.030 8.668 0.362 RESID 63 (Q): N 122.550 122.550 123.499 -0.949 RESID 63 (Q): HA 4.750 4.750 4.181 0.569 RESID 63 (Q): C 175.470 175.470 177.620 -2.150 RESID 63 (Q): CA 53.940 53.940 55.019 -1.079 RESID 63 (Q): CB 29.650 29.650 29.667 -0.017 RESID 63 (Q): H 8.170 8.170 7.727 0.443 RESID 64 (E): N 120.760 120.760 120.640 0.120 RESID 64 (E): HA 3.550 3.550 4.056 -0.506 RESID 64 (E): C 176.740 176.740 176.505 0.235 RESID 64 (E): CA 61.340 61.340 59.135 2.205 RESID 64 (E): CB 29.620 29.620 29.834 -0.214 RESID 64 (E): H 8.730 8.730 8.472 0.258 RESID 65 (K): N 112.820 112.820 116.482 -3.662 RESID 65 (K): HA 4.630 4.630 4.313 0.317 RESID 65 (K): C 175.960 175.960 174.991 0.969 RESID 65 (K): CA 54.790 54.790 55.006 -0.216 RESID 65 (K): CB 33.300 33.300 32.040 1.260 RESID 65 (K): H 8.750 8.750 7.932 0.818 RESID 66 (R): N 115.100 115.100 117.766 -2.666 RESID 66 (R): HA 5.300 5.300 4.589 0.711 RESID 66 (R): C 172.980 172.980 173.485 -0.505 RESID 66 (R): CA 53.530 53.530 55.807 -2.277 RESID 66 (R): CB 33.000 33.000 34.046 -1.046 RESID 66 (R): H 7.520 7.520 7.142 0.378 RESID 67 (F): N 119.960 119.960 116.911 3.049 RESID 67 (F): HA 5.740 5.740 4.934 0.806 RESID 67 (F): C 176.040 176.040 174.150 1.890 RESID 67 (F): CA 56.120 56.120 57.002 -0.882 RESID 67 (F): CB 41.950 41.950 43.789 -1.839 RESID 67 (F): H 9.220 9.220 9.196 0.024 RESID 68 (T): N 111.030 111.030 111.506 -0.476 RESID 68 (T): HA 6.310 6.310 4.847 1.463 RESID 68 (T): C 175.340 175.340 172.724 2.616 RESID 68 (T): CA 57.990 57.990 59.782 -1.792 RESID 68 (T): CB 70.260 70.260 71.750 -1.490 RESID 68 (T): H 9.200 9.200 8.189 1.011 RESID 69 (Y): N 115.700 115.700 119.742 -4.042 RESID 69 (Y): HA 6.090 6.090 4.798 1.292 RESID 69 (Y): C 173.310 173.310 173.828 -0.518 RESID 69 (Y): CA 55.500 55.500 57.906 -2.406 RESID 69 (Y): CB 44.600 44.600 42.979 1.621 RESID 69 (Y): H 8.190 8.190 8.608 -0.418 RESID 70 (R): N 115.070 115.070 119.698 -4.628 RESID 70 (R): HA 5.510 5.510 4.544 0.966 RESID 70 (R): C 175.220 175.220 174.361 0.859 RESID 70 (R): CA 55.150 55.150 55.329 -0.179 RESID 70 (R): CB 32.780 32.780 31.993 0.787 RESID 70 (R): H 8.160 8.160 8.467 -0.307 RESID 71 (Y): N 118.750 118.750 118.294 0.456 RESID 71 (Y): CA 56.120 56.120 56.416 -0.296 RESID 71 (Y): H 9.220 9.220 7.829 1.391 RESID 72 (Q): HA 4.420 4.420 4.615 -0.195 RESID 72 (Q): CA 54.850 54.850 54.786 0.064 RESID 72 (Q): CB 30.990 30.990 32.467 -1.477 RESID 73 (F): HA 5.830 5.830 4.568 1.262 RESID 73 (F): C 177.280 177.280 175.830 1.450 RESID 73 (F): CA 53.680 53.680 57.761 -4.081 RESID 73 (F): CB 39.800 39.800 40.416 -0.617 RESID 74 (G): N 108.520 108.520 111.709 -3.189 RESID 74 (G): CA 47.480 47.480 45.469 2.011 RESID 74 (G): H 9.350 9.350 7.910 1.440 RESID 75 (L): HA 5.370 5.370 5.080 0.290 RESID 75 (L): C 174.270 174.270 174.935 -0.665 RESID 75 (L): CA 53.790 53.790 54.230 -0.439 RESID 75 (L): CB 46.860 46.860 46.163 0.697 RESID 76 (F): N 135.230 135.230 126.236 8.994 RESID 76 (F): HA 4.340 4.340 5.154 -0.814 RESID 76 (F): C 174.690 174.690 173.840 0.850 RESID 76 (F): CA 56.900 56.900 55.934 0.966 RESID 76 (F): H 9.840 9.840 9.310 0.530 RESID 77 (D): N 125.580 125.580 126.741 -1.161 RESID 77 (D): HA 4.330 4.330 4.450 -0.120 RESID 77 (D): C 178.310 178.310 176.297 2.013 RESID 77 (D): CA 52.750 52.750 52.213 0.537 RESID 77 (D): CB 42.460 42.460 42.462 -0.002 RESID 77 (D): H 7.940 7.940 8.016 -0.076 RESID 78 (K): N 116.610 116.610 117.755 -1.145 RESID 78 (K): HA 4.090 4.090 3.793 0.297 RESID 78 (K): C 176.910 176.910 178.030 -1.120 RESID 78 (K): CA 57.580 57.580 58.997 -1.417 RESID 78 (K): CB 31.030 31.030 31.988 -0.958 RESID 78 (K): H 9.030 9.030 8.359 0.671 RESID 79 (E): N 120.510 120.510 119.077 1.433 RESID 79 (E): HA 4.260 4.260 4.048 0.212 RESID 79 (E): C 176.160 176.160 176.999 -0.839 RESID 79 (E): CA 55.330 55.330 56.407 -1.077 RESID 79 (E): CB 29.420 29.420 28.902 0.518 RESID 79 (E): H 7.850 7.850 7.973 -0.123 RESID 80 (G): N 109.610 109.610 107.647 1.963 RESID 80 (G): C 172.820 172.820 174.166 -1.346 RESID 80 (G): CA 45.380 45.380 45.472 -0.092 RESID 80 (G): H 7.800 7.800 7.846 -0.046 RESID 81 (N): N 117.680 117.680 118.162 -0.482 RESID 81 (N): HA 4.710 4.710 4.619 0.091 RESID 81 (N): C 174.110 174.110 174.706 -0.596 RESID 81 (N): CA 51.160 51.160 51.958 -0.798 RESID 81 (N): CB 40.160 40.160 40.415 -0.255 RESID 81 (N): H 7.560 7.560 8.062 -0.502 RESID 82 (W): N 122.870 122.870 121.650 1.220 RESID 82 (W): HA 5.150 5.150 4.457 0.693 RESID 82 (W): C 177.480 177.480 175.605 1.875 RESID 82 (W): CA 57.260 57.260 56.434 0.826 RESID 82 (W): H 8.480 8.480 7.446 1.034 RESID 83 (T): N 118.050 118.050 121.168 -3.118 RESID 83 (T): HA 4.820 4.820 4.589 0.231 RESID 83 (T): C 173.630 173.630 173.693 -0.063 RESID 83 (T): CA 60.470 60.470 61.825 -1.355 RESID 83 (T): CB 72.050 72.050 71.500 0.550 RESID 83 (T): H 9.280 9.280 8.780 0.500 RESID 84 (V): N 125.990 125.990 124.030 1.960 RESID 84 (V): HA 4.530 4.530 4.355 0.175 RESID 84 (V): C 175.440 175.440 175.497 -0.057 RESID 84 (V): CA 64.280 64.280 62.681 1.599 RESID 84 (V): CB 31.630 31.630 31.414 0.216 RESID 84 (V): H 9.100 9.100 8.460 0.640 RESID 85 (V): N 124.640 124.640 125.274 -0.634 RESID 85 (V): HA 4.970 4.970 4.826 0.144 RESID 85 (V): CA 58.050 58.050 58.946 -0.896 RESID 85 (V): CB 35.190 35.190 33.416 1.774 RESID 85 (V): H 7.430 7.430 8.208 -0.778 RESID 86 (P): HA 4.480 4.480 4.578 -0.098 RESID 86 (P): C 175.970 175.970 175.763 0.207 RESID 86 (P): CA 62.920 62.920 62.934 -0.014 RESID 86 (P): CB 31.930 31.930 32.222 -0.292 RESID 87 (I): N 123.980 123.980 121.460 2.520 RESID 87 (I): HA 3.920 3.920 3.379 0.541 RESID 87 (I): C 175.510 175.510 176.196 -0.686 RESID 87 (I): CA 60.120 60.120 59.918 0.202 RESID 87 (I): CB 37.550 37.550 38.541 -0.992 RESID 87 (I): H 8.500 8.500 8.163 0.337 RESID 88 (N): N 119.050 119.050 121.747 -2.697 RESID 88 (N): HA 4.360 4.360 4.537 -0.177 RESID 88 (N): CA 52.210 52.210 53.283 -1.073 RESID 88 (N): CB 37.740 37.740 38.953 -1.213 RESID 88 (N): H 8.390 8.390 7.865 0.525 RESID 90 (T): HA 3.800 3.800 3.946 -0.146 RESID 90 (T): C 175.860 175.860 175.841 0.019 RESID 90 (T): CA 66.300 66.300 66.465 -0.165 RESID 90 (T): CB 68.380 68.380 68.682 -0.302 RESID 91 (E): N 120.430 120.430 119.654 0.776 RESID 91 (E): HA 4.110 4.110 4.079 0.031 RESID 91 (E): C 179.320 179.320 178.762 0.558 RESID 91 (E): CA 59.460 59.460 59.007 0.453 RESID 91 (E): CB 29.040 29.040 28.741 0.298 RESID 91 (E): H 9.440 9.440 8.760 0.680 RESID 92 (V): N 119.810 119.810 119.349 0.461 RESID 92 (V): HA 3.620 3.620 3.828 -0.208 RESID 92 (V): C 177.270 177.270 177.968 -0.698 RESID 92 (V): CA 65.950 65.950 65.992 -0.042 RESID 92 (V): CB 31.480 31.480 31.723 -0.243 RESID 92 (V): H 7.010 7.010 8.051 -1.041 RESID 93 (V): N 120.570 120.570 120.773 -0.203 RESID 93 (V): HA 3.290 3.290 3.596 -0.306 RESID 93 (V): C 177.970 177.970 177.743 0.227 RESID 93 (V): CA 67.350 67.350 66.541 0.809 RESID 93 (V): CB 31.460 31.460 31.783 -0.323 RESID 93 (V): H 7.720 7.720 7.364 0.356 RESID 94 (E): N 118.100 118.100 118.409 -0.309 RESID 94 (E): HA 4.110 4.110 4.012 0.098 RESID 94 (E): C 179.420 179.420 178.980 0.440 RESID 94 (E): CA 59.650 59.650 59.682 -0.032 RESID 94 (E): CB 29.390 29.390 29.261 0.129 RESID 94 (E): H 8.320 8.320 8.131 0.189 RESID 95 (R): N 120.330 120.330 120.484 -0.154 RESID 95 (R): HA 4.370 4.370 4.239 0.131 RESID 95 (R): C 179.510 179.510 178.828 0.682 RESID 95 (R): CA 57.540 57.540 58.346 -0.806 RESID 95 (R): CB 29.620 29.620 29.554 0.066 RESID 95 (R): H 7.350 7.350 7.769 -0.419 RESID 96 (L): N 124.600 124.600 120.161 4.439 RESID 96 (L): HA 3.830 3.830 4.444 -0.614 RESID 96 (L): C 177.600 177.600 179.333 -1.733 RESID 96 (L): CA 59.290 59.290 57.762 1.528 RESID 96 (L): CB 39.600 39.600 41.007 -1.407 RESID 96 (L): H 8.600 8.600 7.712 0.888 RESID 97 (E): N 118.190 118.190 119.525 -1.335 RESID 97 (E): HA 3.740 3.740 3.998 -0.258 RESID 97 (E): C 177.630 177.630 179.212 -1.582 RESID 97 (E): CA 60.440 60.440 59.535 0.905 RESID 97 (E): CB 28.220 28.220 29.508 -1.288 RESID 97 (E): H 8.540 8.540 8.108 0.432 RESID 98 (Y): N 119.160 119.160 120.145 -0.985 RESID 98 (Y): HA 4.070 4.070 4.253 -0.183 RESID 98 (Y): C 179.010 179.010 177.127 1.883 RESID 98 (Y): CA 62.120 62.120 61.828 0.292 RESID 98 (Y): CB 38.790 38.790 38.517 0.273 RESID 98 (Y): H 8.380 8.380 8.123 0.257 RESID 99 (T): N 109.220 109.220 115.151 -5.931 RESID 99 (T): HA 4.310 4.310 4.009 0.301 RESID 99 (T): C 178.320 178.320 176.668 1.652 RESID 99 (T): CA 64.890 64.890 66.742 -1.851 RESID 99 (T): CB 69.810 69.810 68.949 0.861 RESID 99 (T): H 8.480 8.480 8.228 0.252 RESID 100 (L): N 128.250 128.250 120.107 8.143 RESID 100 (L): HA 3.540 3.540 4.242 -0.702 RESID 100 (L): C 177.870 177.870 178.460 -0.590 RESID 100 (L): CA 58.200 58.200 57.922 0.278 RESID 100 (L): CB 41.460 41.460 40.691 0.768 RESID 100 (L): H 8.200 8.200 7.792 0.408 RESID 101 (R): N 118.550 118.550 119.207 -0.657 RESID 101 (R): HA 3.610 3.610 3.894 -0.284 RESID 101 (R): C 178.930 178.930 178.780 0.150 RESID 101 (R): CA 60.460 60.460 59.441 1.019 RESID 101 (R): CB 29.290 29.290 29.829 -0.539 RESID 101 (R): H 8.440 8.440 7.584 0.856 RESID 102 (E): N 119.760 119.760 119.332 0.428 RESID 102 (E): HA 3.920 3.920 3.989 -0.069 RESID 102 (E): C 178.360 178.360 178.850 -0.490 RESID 102 (E): CA 58.950 58.950 58.587 0.363 RESID 102 (E): CB 30.020 30.020 29.158 0.862 RESID 102 (E): H 7.970 7.970 7.903 0.067 RESID 103 (F): N 119.570 119.570 121.495 -1.925 RESID 103 (F): HA 3.920 3.920 4.102 -0.182 RESID 103 (F): C 175.350 175.350 177.014 -1.664 RESID 103 (F): CA 60.800 60.800 61.498 -0.698 RESID 103 (F): CB 39.540 39.540 39.467 0.073 RESID 103 (F): H 7.630 7.630 8.310 -0.680 RESID 104 (H): N 119.160 119.160 118.472 0.688 RESID 104 (H): HA 3.030 3.030 4.265 -1.235 RESID 104 (H): C 175.460 175.460 177.522 -2.062 RESID 104 (H): CA 60.710 60.710 60.065 0.645 RESID 104 (H): CB 31.730 31.730 29.939 1.791 RESID 104 (H): H 8.800 8.800 7.830 0.970 RESID 105 (E): N 117.900 117.900 119.142 -1.242 RESID 105 (E): HA 3.440 3.440 4.072 -0.632 RESID 105 (E): C 177.990 177.990 178.586 -0.596 RESID 105 (E): CA 59.610 59.610 59.031 0.579 RESID 105 (E): CB 29.300 29.300 29.621 -0.321 RESID 105 (E): H 7.890 7.890 7.572 0.318 RESID 106 (K): N 117.260 117.260 119.354 -2.094 RESID 106 (K): HA 3.970 3.970 3.952 0.018 RESID 106 (K): C 179.570 179.570 178.833 0.737 RESID 106 (K): CA 58.710 58.710 58.972 -0.263 RESID 106 (K): CB 32.780 32.780 32.001 0.779 RESID 106 (K): H 6.870 6.870 7.850 -0.980 RESID 107 (L): N 123.180 123.180 121.008 2.172 RESID 107 (L): HA 3.450 3.450 3.944 -0.494 RESID 107 (L): C 177.170 177.170 178.404 -1.234 RESID 107 (L): CA 57.340 57.340 56.375 0.965 RESID 107 (L): CB 41.240 41.240 40.770 0.470 RESID 107 (L): H 8.020 8.020 7.617 0.403 RESID 108 (R): N 120.070 120.070 119.673 0.397 RESID 108 (R): HA 3.410 3.410 3.734 -0.324 RESID 108 (R): C 178.460 178.460 178.641 -0.181 RESID 108 (R): CA 59.640 59.640 59.647 -0.007 RESID 108 (R): CB 29.210 29.210 29.296 -0.086 RESID 108 (R): H 8.680 8.680 7.332 1.348 RESID 109 (D): N 119.480 119.480 119.156 0.324 RESID 109 (D): HA 4.310 4.310 4.346 -0.036 RESID 109 (D): C 178.900 178.900 178.501 0.399 RESID 109 (D): CA 57.140 57.140 56.931 0.209 RESID 109 (D): CB 39.870 39.870 40.459 -0.589 RESID 109 (D): H 7.890 7.890 7.459 0.431 RESID 110 (L): N 122.740 122.740 120.848 1.892 RESID 110 (L): HA 4.100 4.100 3.965 0.135 RESID 110 (L): C 179.830 179.830 178.747 1.083 RESID 110 (L): CA 57.680 57.680 57.867 -0.187 RESID 110 (L): CB 41.290 41.290 41.966 -0.676 RESID 110 (L): H 7.650 7.650 7.202 0.448 RESID 111 (L): N 122.170 122.170 118.977 3.193 RESID 111 (L): HA 3.830 3.830 3.971 -0.141 RESID 111 (L): C 179.990 179.990 179.165 0.825 RESID 111 (L): CA 58.610 58.610 58.273 0.338 RESID 111 (L): CB 39.380 39.380 41.514 -2.134 RESID 111 (L): H 8.320 8.320 7.920 0.400 RESID 112 (I): N 122.490 122.490 117.599 4.891 RESID 112 (I): HA 3.970 3.970 3.763 0.207 RESID 112 (I): C 180.930 180.930 177.495 3.435 RESID 112 (I): CA 64.660 64.660 64.861 -0.201 RESID 112 (I): CB 37.320 37.320 37.814 -0.494 RESID 112 (I): H 8.790 8.790 8.158 0.632 RESID 113 (S): N 119.860 119.860 114.259 5.601 RESID 113 (S): HA 4.400 4.400 4.294 0.106 RESID 113 (S): C 174.520 174.520 175.604 -1.084 RESID 113 (S): CA 61.390 61.390 60.281 1.109 RESID 113 (S): CB 62.630 62.630 63.529 -0.899 RESID 113 (S): H 7.720 7.720 7.720 -0.000 RESID 114 (M): N 121.890 121.890 116.386 5.504 RESID 114 (M): HA 4.530 4.530 4.694 -0.164 RESID 114 (M): C 173.850 173.850 175.605 -1.755 RESID 114 (M): CA 55.330 55.330 55.257 0.073 RESID 114 (M): CB 34.040 34.040 33.791 0.249 RESID 114 (M): H 7.480 7.480 7.236 0.244 RESID 115 (E): N 114.160 114.160 116.521 -2.361 RESID 115 (E): HA 3.900 3.900 3.971 -0.071 RESID 115 (E): C 174.880 174.880 175.098 -0.218 RESID 115 (E): CA 57.270 57.270 57.099 0.171 RESID 115 (E): CB 26.510 26.510 27.481 -0.971 RESID 115 (E): H 8.110 8.110 7.947 0.163 RESID 116 (L): N 119.870 119.870 121.026 -1.156 RESID 116 (L): HA 4.660 4.660 4.564 0.096 RESID 116 (L): C 174.910 174.910 175.844 -0.934 RESID 116 (L): CA 53.100 53.100 53.378 -0.278 RESID 116 (L): CB 45.570 45.570 42.413 3.157 RESID 116 (L): H 7.970 7.970 8.323 -0.353 RESID 117 (A): N 123.730 123.730 128.042 -4.312 RESID 117 (A): HA 4.450 4.450 4.625 -0.175 RESID 117 (A): C 174.870 174.870 175.672 -0.802 RESID 117 (A): CA 50.870 50.870 51.184 -0.314 RESID 117 (A): CB 20.700 20.700 20.175 0.525 RESID 117 (A): H 7.530 7.530 8.568 -1.038 RESID 118 (L): N 121.610 121.610 120.268 1.342 RESID 118 (L): HA 5.480 5.480 5.787 -0.307 RESID 118 (L): C 175.560 175.560 176.293 -0.733 RESID 118 (L): CA 53.840 53.840 53.626 0.214 RESID 118 (L): CB 43.490 43.490 44.979 -1.489 RESID 118 (L): H 8.250 8.250 8.414 -0.164 RESID 119 (E): N 127.300 127.300 120.777 6.523 RESID 119 (E): HA 5.120 5.120 4.958 0.162 RESID 119 (E): C 171.510 171.510 174.230 -2.720 RESID 119 (E): CA 52.970 52.970 53.725 -0.755 RESID 119 (E): CB 32.870 32.870 32.588 0.282 RESID 119 (E): H 8.730 8.730 8.503 0.227 RESID 120 (P): HA 4.570 4.570 4.741 -0.171 RESID 120 (P): C 176.420 176.420 176.811 -0.391 RESID 120 (P): CA 61.760 61.760 62.469 -0.709 RESID 120 (P): CB 32.390 32.390 32.580 -0.190 RESID 121 (S): N 117.040 117.040 115.667 1.373 RESID 121 (S): HA 4.060 4.060 4.650 -0.590 RESID 121 (S): C 175.150 175.150 175.068 0.082 RESID 121 (S): CA 59.230 59.230 57.728 1.502 RESID 121 (S): CB 62.970 62.970 64.386 -1.416 RESID 121 (S): H 8.690 8.690 8.531 0.159 RESID 122 (D): N 124.140 124.140 124.188 -0.048 RESID 122 (D): HA 4.370 4.370 4.462 -0.092 RESID 122 (D): C 176.240 176.240 176.508 -0.268 RESID 122 (D): CA 57.100 57.100 56.619 0.481 RESID 122 (D): CB 40.190 40.190 40.745 -0.555 RESID 122 (D): H 8.830 8.830 8.993 -0.163 RESID 123 (D): N 115.720 115.720 118.093 -2.373 RESID 123 (D): HA 4.620 4.620 4.672 -0.052 RESID 123 (D): C 174.850 174.850 175.258 -0.408 RESID 123 (D): CA 52.790 52.790 53.670 -0.880 RESID 123 (D): CB 40.270 40.270 40.890 -0.620 RESID 123 (D): H 8.210 8.210 8.154 0.056 RESID 124 (F): N 122.440 122.440 119.176 3.264 RESID 124 (F): HA 5.030 5.030 4.686 0.344 RESID 124 (F): C 174.040 174.040 174.217 -0.177 RESID 124 (F): CA 56.040 56.040 57.556 -1.516 RESID 124 (F): CB 42.170 42.170 41.455 0.715 RESID 124 (F): H 8.060 8.060 7.641 0.419 RESID 125 (N): N 126.850 126.850 123.683 3.167 RESID 125 (N): HA 4.740 4.740 4.634 0.106 RESID 125 (N): C 175.070 175.070 174.084 0.986 RESID 125 (N): CA 53.430 53.430 52.891 0.539 RESID 125 (N): CB 39.730 39.730 39.673 0.057 RESID 125 (N): H 7.700 7.700 8.012 -0.312 RESID 126 (D): N 120.330 120.330 120.232 0.098 RESID 126 (D): HA 4.130 4.130 4.821 -0.691 RESID 126 (D): C 176.280 176.280 175.600 0.680 RESID 126 (D): CA 56.030 56.030 54.375 1.655 RESID 126 (D): CB 39.100 39.100 41.351 -2.251 RESID 126 (D): H 7.300 7.300 8.486 -1.186 RESID 127 (E): N 127.840 127.840 121.858 5.982 RESID 127 (E): HA 4.360 4.360 4.635 -0.275 RESID 127 (E): CA 55.470 55.470 55.209 0.261 RESID 127 (E): H 8.320 8.320 8.365 -0.045 RESID 128 (P): HA 4.670 4.670 4.268 0.402 RESID 128 (P): C 176.010 176.010 175.555 0.455 RESID 128 (P): CA 63.630 63.630 63.006 0.624 RESID 128 (P): CB 31.940 31.940 32.510 -0.570 RESID 129 (V): N 122.940 122.940 115.560 7.380 RESID 129 (V): HA 3.990 3.990 4.261 -0.271 RESID 129 (V): C 173.650 173.650 175.370 -1.720 RESID 129 (V): CA 60.980 60.980 60.615 0.365 RESID 129 (V): CB 32.130 32.130 33.578 -1.448 RESID 129 (V): H 7.990 7.990 7.941 0.049 RESID 130 (K): N 124.620 124.620 124.688 -0.068 RESID 130 (K): HA 4.510 4.510 4.300 0.210 RESID 130 (K): C 174.900 174.900 176.298 -1.398 RESID 130 (K): CA 53.150 53.150 56.048 -2.898 RESID 130 (K): CB 34.510 34.510 31.693 2.817 RESID 130 (K): H 8.240 8.240 8.625 -0.385 RESID 131 (L): HA 3.800 3.800 4.253 -0.453 RESID 131 (L): C 178.400 178.400 177.878 0.522 RESID 131 (L): CA 56.050 56.050 56.552 -0.502 RESID 131 (L): CB 40.800 40.800 41.985 -1.185 RESID 132 (S): N 115.550 115.550 113.567 1.983 RESID 132 (S): HA 4.610 4.610 4.469 0.141 RESID 132 (S): C 172.970 172.970 173.249 -0.279 RESID 132 (S): CA 58.620 58.620 57.498 1.122 RESID 132 (S): CB 63.310 63.310 61.105 2.205 RESID 132 (S): H 9.070 9.070 8.244 0.826 N HA C CA CB H RESID 3 (L): 3.465 0.060 -1.269 0.347 -0.822 0.460 RESID 4 (P): ----- -0.001 ----- 0.889 0.057 ----- RESID 5 (S): ----- 0.180 -0.132 0.736 -0.119 ----- RESID 6 (G): 2.986 ----- -0.998 -0.352 ----- 0.981 RESID 7 (H): -1.906 -0.267 ----- 2.648 0.197 -0.773 RESID 8 (P): ----- 0.297 1.151 -0.142 -1.019 ----- RESID 9 (K): 0.657 -0.072 -0.376 0.275 ----- 0.256 RESID 10 (S): -1.364 -0.149 0.020 -0.705 ----- 0.534 RESID 11 (R): 1.893 0.033 -0.706 -0.540 0.335 -1.410 RESID 12 (L): 0.858 -0.283 -0.712 -1.810 -2.430 -0.094 RESID 13 (I): -0.819 0.035 0.715 0.462 -0.300 -0.193 RESID 14 (K): 3.776 -0.017 0.980 1.667 0.076 -0.089 RESID 15 (K): 0.414 0.125 0.276 -0.300 -0.356 0.566 RESID 16 (F): -0.558 0.498 2.763 -3.490 0.645 0.558 RESID 17 (T): 4.098 0.314 -0.514 0.876 0.668 1.279 RESID 18 (A): -1.013 0.127 0.266 -0.343 -0.091 -0.679 RESID 19 (L): -0.510 -0.098 0.421 2.611 0.480 -0.078 RESID 20 (G): -3.482 ----- ----- -0.875 ----- 0.358 RESID 21 (P): ----- 0.413 -1.560 0.669 -3.560 ----- RESID 22 (Y): 3.221 0.867 -0.345 -1.841 2.995 -0.714 RESID 23 (I): -4.169 0.023 -1.930 0.897 -0.107 0.119 RESID 24 (R): -0.978 ----- 1.248 -3.647 ----- -0.591 RESID 25 (E): 0.900 -0.181 -0.457 3.297 -0.195 1.323 RESID 26 (G): -1.923 ----- 0.562 0.436 ----- -0.676 RESID 27 (Q): -3.367 -0.006 -0.976 -1.648 0.184 -0.835 RESID 28 (C): 1.740 0.082 -0.711 -0.473 -2.136 -0.255 RESID 29 (E): 1.408 0.217 -0.727 -0.961 0.403 -0.416 RESID 31 (N): ----- -0.008 ----- 1.267 0.387 ----- RESID 32 (R): ----- 1.016 ----- -0.663 0.340 ----- RESID 34 (F): ----- 0.551 -1.806 -0.055 2.455 ----- RESID 35 (F): 4.519 0.405 -0.554 -2.403 0.129 0.429 RESID 36 (D): -3.011 0.333 ----- 1.136 -0.285 0.761 RESID 37 (C): ----- -0.504 -0.296 -0.224 -1.558 ----- RESID 38 (L): 4.774 -0.659 -1.150 -0.532 -3.570 -0.429 RESID 39 (A): -1.410 -0.097 1.380 1.657 0.960 -1.112 RESID 40 (V): -2.226 0.076 -0.262 0.348 1.383 0.905 RESID 41 (C): ----- -0.950 -1.176 1.476 -2.119 ----- RESID 42 (V): 12.234 -0.632 0.557 2.300 0.070 0.118 RESID 43 (N): -0.675 0.231 0.382 -1.298 0.794 -0.783 RESID 44 (V): 6.824 -0.118 -0.177 0.036 0.482 0.016 RESID 45 (K): 2.521 -0.094 ----- 1.000 -0.147 -0.450 RESID 46 (P): ----- -0.072 -1.464 0.596 -0.194 ----- RESID 47 (A): 2.192 0.245 -1.057 -1.130 -0.983 0.002 RESID 48 (P): ----- -0.448 0.159 1.166 -0.076 ----- RESID 49 (E): -0.427 0.219 -0.206 -0.118 -0.336 0.743 RESID 50 (K): 1.399 0.189 -0.868 -0.424 1.017 0.699 RESID 51 (R): -2.072 0.201 -0.091 0.286 1.587 0.004 RESID 52 (E): -2.772 0.666 0.732 0.115 ----- 0.640 RESID 53 (F): -0.731 0.380 0.193 1.672 2.220 0.236 RESID 54 (W): 2.192 1.086 1.785 -1.437 1.735 0.626 RESID 55 (G): 0.514 ----- ----- 1.485 ----- 1.120 RESID 57 (W): ----- 0.770 ----- 1.628 ----- ----- RESID 58 (M): -1.744 -0.471 ----- 0.698 2.005 1.104 RESID 59 (E): ----- 0.777 0.459 -1.021 ----- ----- RESID 60 (L): 4.371 1.130 1.282 -0.727 2.411 1.142 RESID 61 (E): 2.569 0.571 -0.629 -0.088 -0.406 1.002 RESID 62 (A): 0.197 -0.392 -1.262 -0.014 2.367 0.362 RESID 63 (Q): -0.949 0.569 -2.150 -1.079 -0.017 0.443 RESID 64 (E): 0.120 -0.506 0.235 2.205 -0.214 0.258 RESID 65 (K): -3.662 0.317 0.969 -0.216 1.260 0.818 RESID 66 (R): -2.666 0.711 -0.505 -2.277 -1.046 0.378 RESID 67 (F): 3.049 0.806 1.890 -0.882 -1.839 0.024 RESID 68 (T): -0.476 1.463 2.616 -1.792 -1.490 1.011 RESID 69 (Y): -4.042 1.292 -0.518 -2.406 1.621 -0.418 RESID 70 (R): -4.628 0.966 0.859 -0.179 0.787 -0.307 RESID 71 (Y): 0.456 ----- ----- -0.296 ----- 1.391 RESID 72 (Q): ----- -0.195 ----- 0.064 -1.477 ----- RESID 73 (F): ----- 1.262 1.450 -4.081 -0.617 ----- RESID 74 (G): -3.189 ----- ----- 2.011 ----- 1.440 RESID 75 (L): ----- 0.290 -0.665 -0.439 0.697 ----- RESID 76 (F): 8.994 -0.814 0.850 0.966 ----- 0.530 RESID 77 (D): -1.161 -0.120 2.013 0.537 -0.002 -0.076 RESID 78 (K): -1.145 0.297 -1.120 -1.417 -0.958 0.671 RESID 79 (E): 1.433 0.212 -0.839 -1.077 0.518 -0.123 RESID 80 (G): 1.963 ----- -1.346 -0.092 ----- -0.046 RESID 81 (N): -0.482 0.091 -0.596 -0.798 -0.255 -0.502 RESID 82 (W): 1.220 0.693 1.875 0.826 ----- 1.034 RESID 83 (T): -3.118 0.231 -0.063 -1.355 0.550 0.500 RESID 84 (V): 1.960 0.175 -0.057 1.599 0.216 0.640 RESID 85 (V): -0.634 0.144 ----- -0.896 1.774 -0.778 RESID 86 (P): ----- -0.098 0.207 -0.014 -0.292 ----- RESID 87 (I): 2.520 0.541 -0.686 0.202 -0.992 0.337 RESID 88 (N): -2.697 -0.177 ----- -1.073 -1.213 0.525 RESID 90 (T): ----- -0.146 0.019 -0.165 -0.302 ----- RESID 91 (E): 0.776 0.031 0.558 0.453 0.298 0.680 RESID 92 (V): 0.461 -0.208 -0.698 -0.042 -0.243 -1.041 RESID 93 (V): -0.203 -0.306 0.227 0.809 -0.323 0.356 RESID 94 (E): -0.309 0.098 0.440 -0.032 0.129 0.189 RESID 95 (R): -0.154 0.131 0.682 -0.806 0.066 -0.419 RESID 96 (L): 4.439 -0.614 -1.733 1.528 -1.407 0.888 RESID 97 (E): -1.335 -0.258 -1.582 0.905 -1.288 0.432 RESID 98 (Y): -0.985 -0.183 1.883 0.292 0.273 0.257 RESID 99 (T): -5.931 0.301 1.652 -1.851 0.861 0.252 RESID 100 (L): 8.143 -0.702 -0.590 0.278 0.768 0.408 RESID 101 (R): -0.657 -0.284 0.150 1.019 -0.539 0.856 RESID 102 (E): 0.428 -0.069 -0.490 0.363 0.862 0.067 RESID 103 (F): -1.925 -0.182 -1.664 -0.698 0.073 -0.680 RESID 104 (H): 0.688 -1.235 -2.062 0.645 1.791 0.970 RESID 105 (E): -1.242 -0.632 -0.596 0.579 -0.321 0.318 RESID 106 (K): -2.094 0.018 0.737 -0.263 0.779 -0.980 RESID 107 (L): 2.172 -0.494 -1.234 0.965 0.470 0.403 RESID 108 (R): 0.397 -0.324 -0.181 -0.007 -0.086 1.348 RESID 109 (D): 0.324 -0.036 0.399 0.209 -0.589 0.431 RESID 110 (L): 1.892 0.135 1.083 -0.187 -0.676 0.448 RESID 111 (L): 3.193 -0.141 0.825 0.338 -2.134 0.400 RESID 112 (I): 4.891 0.207 3.435 -0.201 -0.494 0.632 RESID 113 (S): 5.601 0.106 -1.084 1.109 -0.899 -0.000 RESID 114 (M): 5.504 -0.164 -1.755 0.073 0.249 0.244 RESID 115 (E): -2.361 -0.071 -0.218 0.171 -0.971 0.163 RESID 116 (L): -1.156 0.096 -0.934 -0.278 3.157 -0.353 RESID 117 (A): -4.312 -0.175 -0.802 -0.314 0.525 -1.038 RESID 118 (L): 1.342 -0.307 -0.733 0.214 -1.489 -0.164 RESID 119 (E): 6.523 0.162 -2.720 -0.755 0.282 0.227 RESID 120 (P): ----- -0.171 -0.391 -0.709 -0.190 ----- RESID 121 (S): 1.373 -0.590 0.082 1.502 -1.416 0.159 RESID 122 (D): -0.048 -0.092 -0.268 0.481 -0.555 -0.163 RESID 123 (D): -2.373 -0.052 -0.408 -0.880 -0.620 0.056 RESID 124 (F): 3.264 0.344 -0.177 -1.516 0.715 0.419 RESID 125 (N): 3.167 0.106 0.986 0.539 0.057 -0.312 RESID 126 (D): 0.098 -0.691 0.680 1.655 -2.251 -1.186 RESID 127 (E): 5.982 -0.275 ----- 0.261 ----- -0.045 RESID 128 (P): ----- 0.402 0.455 0.624 -0.570 ----- RESID 129 (V): 7.380 -0.271 -1.720 0.365 -1.448 0.049 RESID 130 (K): -0.068 0.210 -1.398 -2.898 2.817 -0.385 RESID 131 (L): ----- -0.453 0.522 -0.502 -1.185 ----- RESID 132 (S): 1.983 0.141 -0.279 1.122 2.205 0.826 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 106 Average Difference: -0.722 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 131 Average Difference: -0.083 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 111 Average Difference: 0.110 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 127 Average Difference: 0.013 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 111 Average Difference: 0.011 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 106 Average Difference: -0.189 +/- 0.632 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 115.400 2.880 RESID 2 (T): HA 4.550 4.550 4.429 0.121 RESID 2 (T): C 174.150 174.150 175.239 -1.089 RESID 2 (T): CA 61.600 61.600 61.893 -0.293 RESID 2 (T): CB 69.970 69.970 69.970 0.000 RESID 2 (T): H 8.470 8.470 7.717 0.753 RESID 3 (L): N 125.130 125.130 121.331 3.799 RESID 3 (L): HA 4.660 4.660 4.539 0.121 RESID 3 (L): C 176.690 176.690 177.956 -1.266 RESID 3 (L): CA 53.540 53.540 53.737 -0.197 RESID 3 (L): CB 40.050 40.050 40.985 -0.935 RESID 3 (L): H 8.580 8.580 8.222 0.358 RESID 4 (P): HA 4.360 4.360 4.387 -0.027 RESID 4 (P): CA 65.470 65.470 64.980 0.490 RESID 4 (P): CB 31.890 31.890 31.852 0.038 RESID 5 (S): HA 4.580 4.580 4.399 0.181 RESID 5 (S): C 175.510 175.510 175.226 0.284 RESID 5 (S): CA 59.410 59.410 58.773 0.637 RESID 5 (S): CB 63.110 63.110 63.442 -0.332 RESID 6 (G): N 112.010 112.010 107.613 4.397 RESID 6 (G): C 173.300 173.300 173.782 -0.482 RESID 6 (G): CA 44.530 44.530 45.167 -0.637 RESID 6 (G): H 8.620 8.620 7.494 1.126 RESID 7 (H): N 119.440 119.440 120.573 -1.133 RESID 7 (H): HA 4.680 4.680 4.998 -0.318 RESID 7 (H): CA 56.340 56.340 53.082 3.258 RESID 7 (H): CB 31.030 31.030 30.634 0.396 RESID 7 (H): H 7.170 7.170 8.000 -0.830 RESID 8 (P): HA 4.790 4.790 4.502 0.288 RESID 8 (P): C 178.140 178.140 177.117 1.023 RESID 8 (P): CA 62.850 62.850 63.029 -0.179 RESID 8 (P): CB 31.980 31.980 32.951 -0.971 RESID 9 (K): N 127.570 127.570 127.029 0.541 RESID 9 (K): HA 4.170 4.170 4.183 -0.013 RESID 9 (K): C 178.050 178.050 178.718 -0.668 RESID 9 (K): CA 60.830 60.830 60.594 0.236 RESID 9 (K): H 9.000 9.000 8.797 0.203 RESID 10 (S): N 113.610 113.610 114.638 -1.028 RESID 10 (S): HA 4.120 4.120 4.244 -0.124 RESID 10 (S): C 176.750 176.750 176.718 0.032 RESID 10 (S): CA 61.050 61.050 61.322 -0.272 RESID 10 (S): H 9.170 9.170 8.517 0.653 RESID 11 (R): N 122.220 122.220 121.672 0.548 RESID 11 (R): HA 4.150 4.150 4.145 0.005 RESID 11 (R): C 177.890 177.890 178.571 -0.681 RESID 11 (R): CA 58.280 58.280 58.799 -0.519 RESID 11 (R): CB 30.010 30.010 29.642 0.368 RESID 11 (R): H 7.100 7.100 8.421 -1.321 RESID 12 (L): N 121.360 121.360 121.025 0.335 RESID 12 (L): HA 3.570 3.570 3.797 -0.227 RESID 12 (L): C 177.890 177.890 178.538 -0.648 RESID 12 (L): CA 56.000 56.000 57.949 -1.949 RESID 12 (L): CB 39.440 39.440 41.253 -1.813 RESID 12 (L): H 7.220 7.220 7.678 -0.458 RESID 13 (I): N 118.920 118.920 119.013 -0.093 RESID 13 (I): HA 3.770 3.770 3.827 -0.057 RESID 13 (I): C 179.060 179.060 178.583 0.477 RESID 13 (I): CA 65.130 65.130 64.268 0.862 RESID 13 (I): CB 36.430 36.430 36.639 -0.209 RESID 13 (I): H 8.590 8.590 8.554 0.036 RESID 14 (K): N 121.950 121.950 119.389 2.561 RESID 14 (K): HA 4.130 4.130 4.141 -0.011 RESID 14 (K): C 179.810 179.810 179.105 0.705 RESID 14 (K): CA 60.060 60.060 58.575 1.485 RESID 14 (K): CB 32.080 32.080 32.062 0.018 RESID 14 (K): H 7.730 7.730 8.245 -0.515 RESID 15 (K): N 119.750 119.750 119.284 0.466 RESID 15 (K): HA 4.120 4.120 3.990 0.130 RESID 15 (K): C 179.700 179.700 179.478 0.222 RESID 15 (K): CA 58.730 58.730 59.112 -0.382 RESID 15 (K): CB 31.950 31.950 32.344 -0.395 RESID 15 (K): H 7.800 7.800 7.920 -0.120 RESID 16 (F): N 117.660 117.660 118.991 -1.331 RESID 16 (F): HA 4.760 4.760 4.309 0.451 RESID 16 (F): C 180.960 180.960 178.134 2.826 RESID 16 (F): CA 56.640 56.640 60.316 -3.676 RESID 16 (F): CB 38.800 38.800 38.361 0.439 RESID 16 (F): H 9.130 9.130 8.582 0.548 RESID 17 (T): N 120.130 120.130 115.818 4.312 RESID 17 (T): HA 4.370 4.370 4.010 0.360 RESID 17 (T): C 175.550 175.550 176.103 -0.553 RESID 17 (T): CA 66.840 66.840 65.951 0.889 RESID 17 (T): CB 68.920 68.920 68.462 0.458 RESID 17 (T): H 8.940 8.940 7.803 1.137 RESID 18 (A): N 122.170 122.170 122.777 -0.607 RESID 18 (A): HA 4.380 4.380 4.239 0.141 RESID 18 (A): C 178.110 178.110 177.697 0.413 RESID 18 (A): CA 53.390 53.390 53.852 -0.462 RESID 18 (A): CB 18.300 18.300 18.495 -0.196 RESID 18 (A): H 7.310 7.310 7.921 -0.611 RESID 19 (L): N 116.080 116.080 116.461 -0.381 RESID 19 (L): HA 4.370 4.370 4.488 -0.118 RESID 19 (L): C 176.620 176.620 175.953 0.667 RESID 19 (L): CA 56.630 56.630 54.495 2.135 RESID 19 (L): CB 42.420 42.420 42.450 -0.030 RESID 19 (L): H 7.580 7.580 8.103 -0.523 RESID 20 (G): N 103.280 103.280 105.524 -2.244 RESID 20 (G): CA 44.060 44.060 44.901 -0.841 RESID 20 (G): H 7.650 7.650 7.266 0.384 RESID 21 (P): HA 4.870 4.870 4.485 0.385 RESID 21 (P): C 174.850 174.850 176.418 -1.568 RESID 21 (P): CA 63.140 63.140 62.478 0.662 RESID 21 (P): CB 28.900 28.900 32.474 -3.574 RESID 22 (Y): N 120.690 120.690 117.447 3.243 RESID 22 (Y): HA 5.180 5.180 4.333 0.847 RESID 22 (Y): C 176.340 176.340 176.871 -0.531 RESID 22 (Y): CA 57.780 57.780 59.687 -1.907 RESID 22 (Y): CB 41.500 41.500 38.480 3.020 RESID 22 (Y): H 7.680 7.680 8.474 -0.794 RESID 23 (I): N 119.130 119.130 123.307 -4.177 RESID 23 (I): HA 4.120 4.120 4.120 0.000 RESID 23 (I): C 174.210 174.210 176.325 -2.115 RESID 23 (I): CA 61.830 61.830 61.037 0.793 RESID 23 (I): CB 38.500 38.500 38.498 0.002 RESID 23 (I): H 8.860 8.860 8.773 0.087 RESID 24 (R): N 126.540 126.540 128.067 -1.527 RESID 24 (R): C 177.290 177.290 176.337 0.953 RESID 24 (R): CA 52.090 52.090 55.966 -3.876 RESID 24 (R): H 8.100 8.100 8.734 -0.634 RESID 25 (E): N 126.990 126.990 123.645 3.345 RESID 25 (E): HA 4.100 4.100 4.202 -0.102 RESID 25 (E): C 176.780 176.780 177.102 -0.322 RESID 25 (E): CA 60.860 60.860 57.451 3.409 RESID 25 (E): CB 29.650 29.650 30.644 -0.994 RESID 25 (E): H 9.400 9.400 8.325 1.075 RESID 26 (G): N 109.830 109.830 108.157 1.673 RESID 26 (G): C 174.380 174.380 173.612 0.768 RESID 26 (G): CA 45.520 45.520 44.763 0.757 RESID 26 (G): H 8.070 8.070 8.087 -0.017 RESID 27 (Q): N 117.670 117.670 118.960 -1.290 RESID 27 (Q): HA 4.310 4.310 4.555 -0.245 RESID 27 (Q): C 175.350 175.350 174.917 0.433 RESID 27 (Q): CA 55.320 55.320 55.257 0.063 RESID 27 (Q): CB 29.340 29.340 28.839 0.501 RESID 27 (Q): H 7.690 7.690 8.634 -0.944 RESID 28 (C): N 119.770 119.770 117.767 2.003 RESID 28 (C): HA 4.540 4.540 4.184 0.356 RESID 28 (C): C 173.480 173.480 175.434 -1.954 RESID 28 (C): CA 58.810 58.810 59.750 -0.940 RESID 28 (C): CB 27.070 27.070 26.279 0.791 RESID 28 (C): H 7.510 7.510 8.355 -0.845 RESID 29 (E): N 124.370 124.370 119.711 4.659 RESID 29 (E): HA 4.540 4.540 4.262 0.278 RESID 29 (E): C 174.810 174.810 176.089 -1.279 RESID 29 (E): CA 55.560 55.560 56.904 -1.344 RESID 29 (E): CB 30.030 30.030 30.395 -0.365 RESID 29 (E): H 7.840 7.840 8.199 -0.359 RESID 31 (N): HA 4.580 4.580 4.629 -0.049 RESID 31 (N): CA 53.450 53.450 52.909 0.541 RESID 31 (N): CB 39.200 39.200 39.208 -0.007 RESID 32 (R): HA 5.510 5.510 4.426 1.084 RESID 32 (R): CA 55.050 55.050 54.520 0.530 RESID 32 (R): CB 33.480 33.480 31.982 1.498 RESID 34 (F): HA 5.240 5.240 4.654 0.586 RESID 34 (F): C 172.210 172.210 174.717 -2.507 RESID 34 (F): CA 57.690 57.690 57.536 0.154 RESID 34 (F): CB 44.100 44.100 41.209 2.891 RESID 35 (F): N 125.800 125.800 119.220 6.580 RESID 35 (F): HA 5.170 5.170 4.718 0.452 RESID 35 (F): C 173.110 173.110 174.150 -1.040 RESID 35 (F): CA 54.860 54.860 56.898 -2.038 RESID 35 (F): CB 43.250 43.250 43.606 -0.356 RESID 35 (F): H 8.660 8.660 8.285 0.375 RESID 36 (D): N 120.960 120.960 121.612 -0.652 RESID 36 (D): HA 4.580 4.580 3.837 0.743 RESID 36 (D): CA 54.160 54.160 52.882 1.278 RESID 36 (D): CB 41.030 41.030 41.344 -0.314 RESID 36 (D): H 9.370 9.370 8.682 0.688 RESID 37 (C): HA 3.990 3.990 4.500 -0.510 RESID 37 (C): C 173.460 173.460 173.187 0.273 RESID 37 (C): CA 57.610 57.610 57.687 -0.077 RESID 37 (C): CB 27.170 27.170 27.395 -0.225 RESID 38 (L): N 131.890 131.890 128.211 3.679 RESID 38 (L): HA 4.210 4.210 5.106 -0.896 RESID 38 (L): C 175.570 175.570 176.435 -0.865 RESID 38 (L): CA 53.530 53.530 54.275 -0.745 RESID 38 (L): CB 37.270 37.270 42.964 -5.694 RESID 38 (L): H 8.430 8.430 8.660 -0.230 RESID 39 (A): N 127.100 127.100 129.383 -2.283 RESID 39 (A): HA 4.340 4.340 4.712 -0.372 RESID 39 (A): C 178.500 178.500 176.522 1.978 RESID 39 (A): CA 55.380 55.380 52.531 2.849 RESID 39 (A): CB 21.110 21.110 21.341 -0.231 RESID 39 (A): H 7.960 7.960 8.609 -0.649 RESID 40 (V): N 116.260 116.260 117.368 -1.108 RESID 40 (V): HA 4.620 4.620 4.611 0.009 RESID 40 (V): C 173.990 173.990 174.404 -0.414 RESID 40 (V): CA 60.940 60.940 59.876 1.064 RESID 40 (V): CB 36.480 36.480 36.021 0.459 RESID 40 (V): H 8.590 8.590 7.900 0.690 RESID 41 (C): HA 3.880 3.880 4.765 -0.885 RESID 41 (C): C 174.640 174.640 176.012 -1.372 RESID 41 (C): CA 59.280 59.280 58.391 0.889 RESID 41 (C): CB 26.700 26.700 28.908 -2.208 RESID 42 (V): N 131.320 131.320 124.276 7.044 RESID 42 (V): HA 3.480 3.480 3.944 -0.464 RESID 42 (V): C 176.270 176.270 176.670 -0.400 RESID 42 (V): CA 65.390 65.390 65.069 0.321 RESID 42 (V): CB 31.840 31.840 31.628 0.212 RESID 42 (V): H 8.610 8.610 8.675 -0.065 RESID 43 (N): N 116.070 116.070 115.003 1.067 RESID 43 (N): HA 4.790 4.790 4.884 -0.094 RESID 43 (N): C 175.160 175.160 173.932 1.228 RESID 43 (N): CA 52.690 52.690 52.847 -0.157 RESID 43 (N): CB 39.940 39.940 41.054 -1.114 RESID 43 (N): H 7.280 7.280 7.663 -0.383 RESID 44 (V): N 121.350 121.350 121.012 0.338 RESID 44 (V): HA 4.120 4.120 4.276 -0.156 RESID 44 (V): C 175.460 175.460 175.871 -0.411 RESID 44 (V): CA 61.930 61.930 61.704 0.226 RESID 44 (V): CB 31.630 31.630 32.133 -0.503 RESID 44 (V): H 8.520 8.520 8.467 0.053 RESID 45 (K): N 123.190 123.190 120.966 2.224 RESID 45 (K): HA 4.210 4.210 4.182 0.028 RESID 45 (K): CA 59.080 59.080 58.521 0.559 RESID 45 (K): CB 30.500 30.500 31.022 -0.522 RESID 45 (K): H 8.100 8.100 8.381 -0.281 RESID 46 (P): HA 4.370 4.370 4.409 -0.039 RESID 46 (P): C 174.380 174.380 175.801 -1.421 RESID 46 (P): CA 63.060 63.060 62.476 0.584 RESID 46 (P): CB 31.660 31.660 32.009 -0.349 RESID 47 (A): N 124.500 124.500 121.824 2.676 RESID 47 (A): HA 4.470 4.470 4.239 0.231 RESID 47 (A): C 176.130 176.130 177.747 -1.617 RESID 47 (A): CA 50.740 50.740 51.714 -0.974 RESID 47 (A): CB 17.300 17.300 18.258 -0.958 RESID 47 (A): H 8.300 8.300 8.325 -0.025 RESID 48 (P): HA 3.810 3.810 4.282 -0.472 RESID 48 (P): C 178.270 178.270 177.548 0.722 RESID 48 (P): CA 66.150 66.150 64.713 1.437 RESID 48 (P): CB 31.990 31.990 32.148 -0.158 RESID 49 (E): N 116.300 116.300 118.526 -2.226 RESID 49 (E): HA 4.290 4.290 4.189 0.101 RESID 49 (E): C 176.550 176.550 177.069 -0.519 RESID 49 (E): CA 58.120 58.120 58.203 -0.083 RESID 49 (E): CB 28.290 28.290 28.920 -0.630 RESID 49 (E): H 9.390 9.390 8.703 0.687 RESID 50 (K): N 120.030 120.030 117.606 2.424 RESID 50 (K): HA 4.460 4.460 4.285 0.175 RESID 50 (K): C 175.070 175.070 176.546 -1.476 RESID 50 (K): CA 54.670 54.670 55.720 -1.050 RESID 50 (K): CB 33.170 33.170 31.725 1.445 RESID 50 (K): H 8.350 8.350 7.357 0.993 RESID 51 (R): N 119.720 119.720 120.383 -0.663 RESID 51 (R): HA 4.300 4.300 4.196 0.104 RESID 51 (R): C 174.530 174.530 175.059 -0.529 RESID 51 (R): CA 56.690 56.690 56.123 0.566 RESID 51 (R): CB 32.000 32.000 31.587 0.413 RESID 51 (R): H 7.220 7.220 7.153 0.067 RESID 52 (E): N 119.700 119.700 119.849 -0.149 RESID 52 (E): HA 4.690 4.690 4.240 0.450 RESID 52 (E): C 175.260 175.260 174.727 0.533 RESID 52 (E): CA 54.730 54.730 54.351 0.379 RESID 52 (E): H 8.690 8.690 8.200 0.490 RESID 53 (F): N 116.950 116.950 118.110 -1.160 RESID 53 (F): HA 5.160 5.160 4.954 0.206 RESID 53 (F): C 174.970 174.970 174.598 0.372 RESID 53 (F): CA 56.960 56.960 55.666 1.294 RESID 53 (F): CB 44.210 44.210 42.367 1.843 RESID 53 (F): H 8.590 8.590 7.822 0.768 RESID 54 (W): N 123.100 123.100 118.783 4.317 RESID 54 (W): HA 5.900 5.900 4.978 0.922 RESID 54 (W): C 177.820 177.820 176.207 1.613 RESID 54 (W): CA 56.240 56.240 56.586 -0.346 RESID 54 (W): CB 31.870 31.870 32.761 -0.891 RESID 54 (W): H 9.520 9.520 9.130 0.390 RESID 55 (G): N 110.840 110.840 106.885 3.955 RESID 55 (G): CA 47.240 47.240 45.209 2.031 RESID 55 (G): H 9.550 9.550 8.448 1.102 RESID 57 (W): HA 5.210 5.210 4.588 0.622 RESID 57 (W): CA 57.700 57.700 55.986 1.714 RESID 58 (M): N 122.630 122.630 124.165 -1.535 RESID 58 (M): HA 4.370 4.370 5.425 -1.055 RESID 58 (M): CA 55.230 55.230 53.729 1.501 RESID 58 (M): CB 35.910 35.910 33.996 1.914 RESID 58 (M): H 9.680 9.680 8.295 1.385 RESID 59 (E): HA 5.430 5.430 4.750 0.680 RESID 59 (E): C 175.570 175.570 174.712 0.858 RESID 59 (E): CA 54.260 54.260 54.767 -0.506 RESID 60 (L): N 126.920 126.920 119.470 7.450 RESID 60 (L): HA 6.060 6.060 5.288 0.772 RESID 60 (L): C 176.470 176.470 175.305 1.165 RESID 60 (L): CA 52.610 52.610 53.484 -0.874 RESID 60 (L): CB 47.480 47.480 45.514 1.966 RESID 60 (L): H 9.610 9.610 8.575 1.035 RESID 61 (E): N 123.560 123.560 121.308 2.252 RESID 61 (E): HA 5.180 5.180 4.657 0.523 RESID 61 (E): C 174.930 174.930 175.486 -0.556 RESID 61 (E): CA 55.050 55.050 54.436 0.614 RESID 61 (E): CB 32.200 32.200 33.105 -0.905 RESID 61 (E): H 9.070 9.070 7.915 1.155 RESID 62 (A): N 129.830 129.830 129.500 0.330 RESID 62 (A): HA 3.120 3.120 3.161 -0.041 RESID 62 (A): C 175.760 175.760 176.637 -0.877 RESID 62 (A): CA 52.680 52.680 52.405 0.275 RESID 62 (A): CB 21.330 21.330 18.921 2.409 RESID 62 (A): H 9.030 9.030 8.524 0.506 RESID 63 (Q): N 122.550 122.550 123.806 -1.256 RESID 63 (Q): HA 4.750 4.750 4.148 0.602 RESID 63 (Q): C 175.470 175.470 177.370 -1.900 RESID 63 (Q): CA 53.940 53.940 54.926 -0.986 RESID 63 (Q): CB 29.650 29.650 30.033 -0.383 RESID 63 (Q): H 8.170 8.170 8.018 0.152 RESID 64 (E): N 120.760 120.760 119.883 0.877 RESID 64 (E): HA 3.550 3.550 4.048 -0.498 RESID 64 (E): C 176.740 176.740 176.090 0.650 RESID 64 (E): CA 61.340 61.340 59.312 2.028 RESID 64 (E): CB 29.620 29.620 29.808 -0.188 RESID 64 (E): H 8.730 8.730 8.598 0.132 RESID 65 (K): N 112.820 112.820 112.763 0.057 RESID 65 (K): HA 4.630 4.630 4.478 0.152 RESID 65 (K): C 175.960 175.960 175.169 0.791 RESID 65 (K): CA 54.790 54.790 55.508 -0.718 RESID 65 (K): CB 33.300 33.300 32.375 0.925 RESID 65 (K): H 8.750 8.750 8.254 0.496 RESID 66 (R): N 115.100 115.100 118.580 -3.480 RESID 66 (R): HA 5.300 5.300 4.640 0.660 RESID 66 (R): C 172.980 172.980 173.632 -0.652 RESID 66 (R): CA 53.530 53.530 55.673 -2.143 RESID 66 (R): CB 33.000 33.000 34.304 -1.304 RESID 66 (R): H 7.520 7.520 7.676 -0.156 RESID 67 (F): N 119.960 119.960 116.795 3.165 RESID 67 (F): HA 5.740 5.740 4.891 0.849 RESID 67 (F): C 176.040 176.040 174.267 1.773 RESID 67 (F): CA 56.120 56.120 57.326 -1.206 RESID 67 (F): CB 41.950 41.950 44.277 -2.327 RESID 67 (F): H 9.220 9.220 9.060 0.160 RESID 68 (T): N 111.030 111.030 117.489 -6.459 RESID 68 (T): HA 6.310 6.310 5.138 1.172 RESID 68 (T): C 175.340 175.340 172.673 2.667 RESID 68 (T): CA 57.990 57.990 60.439 -2.449 RESID 68 (T): CB 70.260 70.260 70.996 -0.736 RESID 68 (T): H 9.200 9.200 8.362 0.838 RESID 69 (Y): N 115.700 115.700 125.000 -9.300 RESID 69 (Y): HA 6.090 6.090 5.467 0.623 RESID 69 (Y): C 173.310 173.310 173.160 0.150 RESID 69 (Y): CA 55.500 55.500 55.099 0.401 RESID 69 (Y): CB 44.600 44.600 41.113 3.487 RESID 69 (Y): H 8.190 8.190 8.375 -0.185 RESID 70 (R): N 115.070 115.070 116.833 -1.763 RESID 70 (R): HA 5.510 5.510 4.452 1.058 RESID 70 (R): C 175.220 175.220 174.016 1.204 RESID 70 (R): CA 55.150 55.150 54.958 0.192 RESID 70 (R): CB 32.780 32.780 35.047 -2.267 RESID 70 (R): H 8.160 8.160 8.161 -0.001 RESID 71 (Y): N 118.750 118.750 117.805 0.945 RESID 71 (Y): CA 56.120 56.120 56.262 -0.142 RESID 71 (Y): H 9.220 9.220 7.914 1.306 RESID 72 (Q): HA 4.420 4.420 4.858 -0.438 RESID 72 (Q): CA 54.850 54.850 54.591 0.259 RESID 72 (Q): CB 30.990 30.990 33.517 -2.527 RESID 73 (F): HA 5.830 5.830 4.719 1.111 RESID 73 (F): C 177.280 177.280 176.377 0.903 RESID 73 (F): CA 53.680 53.680 57.483 -3.803 RESID 73 (F): CB 39.800 39.800 40.829 -1.029 RESID 74 (G): N 108.520 108.520 108.666 -0.146 RESID 74 (G): CA 47.480 47.480 45.182 2.298 RESID 74 (G): H 9.350 9.350 7.875 1.475 RESID 75 (L): HA 5.370 5.370 5.011 0.359 RESID 75 (L): C 174.270 174.270 175.660 -1.390 RESID 75 (L): CA 53.790 53.790 53.457 0.333 RESID 75 (L): CB 46.860 46.860 44.586 2.274 RESID 76 (F): N 135.230 135.230 129.236 5.994 RESID 76 (F): HA 4.340 4.340 5.130 -0.790 RESID 76 (F): C 174.690 174.690 173.991 0.699 RESID 76 (F): CA 56.900 56.900 56.511 0.389 RESID 76 (F): H 9.840 9.840 8.292 1.548 RESID 77 (D): N 125.580 125.580 127.525 -1.945 RESID 77 (D): HA 4.330 4.330 4.500 -0.170 RESID 77 (D): C 178.310 178.310 176.539 1.771 RESID 77 (D): CA 52.750 52.750 52.976 -0.226 RESID 77 (D): CB 42.460 42.460 43.709 -1.249 RESID 77 (D): H 7.940 7.940 8.051 -0.111 RESID 78 (K): N 116.610 116.610 119.132 -2.522 RESID 78 (K): HA 4.090 4.090 3.937 0.153 RESID 78 (K): C 176.910 176.910 177.097 -0.187 RESID 78 (K): CA 57.580 57.580 57.790 -0.210 RESID 78 (K): CB 31.030 31.030 32.233 -1.203 RESID 78 (K): H 9.030 9.030 8.481 0.549 RESID 79 (E): N 120.510 120.510 117.250 3.260 RESID 79 (E): HA 4.260 4.260 4.173 0.087 RESID 79 (E): C 176.160 176.160 176.732 -0.572 RESID 79 (E): CA 55.330 55.330 56.418 -1.088 RESID 79 (E): CB 29.420 29.420 29.113 0.307 RESID 79 (E): H 7.850 7.850 8.063 -0.213 RESID 80 (G): N 109.610 109.610 107.931 1.679 RESID 80 (G): C 172.820 172.820 173.440 -0.620 RESID 80 (G): CA 45.380 45.380 45.022 0.358 RESID 80 (G): H 7.800 7.800 7.402 0.398 RESID 81 (N): N 117.680 117.680 116.950 0.730 RESID 81 (N): HA 4.710 4.710 4.389 0.321 RESID 81 (N): C 174.110 174.110 174.612 -0.502 RESID 81 (N): CA 51.160 51.160 51.459 -0.299 RESID 81 (N): CB 40.160 40.160 38.825 1.335 RESID 81 (N): H 7.560 7.560 7.856 -0.296 RESID 82 (W): N 122.870 122.870 120.124 2.746 RESID 82 (W): HA 5.150 5.150 4.676 0.474 RESID 82 (W): C 177.480 177.480 175.501 1.979 RESID 82 (W): CA 57.260 57.260 55.995 1.265 RESID 82 (W): H 8.480 8.480 7.462 1.018 RESID 83 (T): N 118.050 118.050 122.409 -4.359 RESID 83 (T): HA 4.820 4.820 4.813 0.007 RESID 83 (T): C 173.630 173.630 173.529 0.101 RESID 83 (T): CA 60.470 60.470 62.385 -1.915 RESID 83 (T): CB 72.050 72.050 71.401 0.649 RESID 83 (T): H 9.280 9.280 9.174 0.106 RESID 84 (V): N 125.990 125.990 124.918 1.072 RESID 84 (V): HA 4.530 4.530 4.599 -0.069 RESID 84 (V): C 175.440 175.440 174.824 0.616 RESID 84 (V): CA 64.280 64.280 60.675 3.605 RESID 84 (V): CB 31.630 31.630 31.674 -0.044 RESID 84 (V): H 9.100 9.100 8.696 0.404 RESID 85 (V): N 124.640 124.640 123.466 1.174 RESID 85 (V): HA 4.970 4.970 4.716 0.254 RESID 85 (V): CA 58.050 58.050 58.660 -0.610 RESID 85 (V): CB 35.190 35.190 34.126 1.065 RESID 85 (V): H 7.430 7.430 8.264 -0.834 RESID 86 (P): HA 4.480 4.480 4.550 -0.070 RESID 86 (P): C 175.970 175.970 176.122 -0.152 RESID 86 (P): CA 62.920 62.920 62.910 0.009 RESID 86 (P): CB 31.930 31.930 32.224 -0.294 RESID 87 (I): N 123.980 123.980 123.293 0.687 RESID 87 (I): HA 3.920 3.920 3.824 0.096 RESID 87 (I): C 175.510 175.510 175.404 0.106 RESID 87 (I): CA 60.120 60.120 60.779 -0.659 RESID 87 (I): CB 37.550 37.550 38.123 -0.573 RESID 87 (I): H 8.500 8.500 8.143 0.357 RESID 88 (N): N 119.050 119.050 128.322 -9.272 RESID 88 (N): HA 4.360 4.360 4.769 -0.409 RESID 88 (N): CA 52.210 52.210 52.979 -0.769 RESID 88 (N): CB 37.740 37.740 38.885 -1.145 RESID 88 (N): H 8.390 8.390 8.779 -0.389 RESID 90 (T): HA 3.800 3.800 3.914 -0.114 RESID 90 (T): C 175.860 175.860 175.665 0.195 RESID 90 (T): CA 66.300 66.300 65.858 0.442 RESID 90 (T): CB 68.380 68.380 68.778 -0.398 RESID 91 (E): N 120.430 120.430 118.615 1.815 RESID 91 (E): HA 4.110 4.110 4.095 0.015 RESID 91 (E): C 179.320 179.320 178.752 0.568 RESID 91 (E): CA 59.460 59.460 59.104 0.356 RESID 91 (E): CB 29.040 29.040 29.074 -0.034 RESID 91 (E): H 9.440 9.440 8.661 0.779 RESID 92 (V): N 119.810 119.810 120.212 -0.402 RESID 92 (V): HA 3.620 3.620 3.840 -0.220 RESID 92 (V): C 177.270 177.270 178.012 -0.742 RESID 92 (V): CA 65.950 65.950 65.266 0.684 RESID 92 (V): CB 31.480 31.480 31.807 -0.327 RESID 92 (V): H 7.010 7.010 7.524 -0.514 RESID 93 (V): N 120.570 120.570 120.733 -0.163 RESID 93 (V): HA 3.290 3.290 3.643 -0.353 RESID 93 (V): C 177.970 177.970 177.346 0.624 RESID 93 (V): CA 67.350 67.350 67.047 0.303 RESID 93 (V): CB 31.460 31.460 31.768 -0.308 RESID 93 (V): H 7.720 7.720 8.432 -0.712 RESID 94 (E): N 118.100 118.100 118.698 -0.598 RESID 94 (E): HA 4.110 4.110 4.038 0.072 RESID 94 (E): C 179.420 179.420 178.927 0.493 RESID 94 (E): CA 59.650 59.650 60.085 -0.435 RESID 94 (E): CB 29.390 29.390 29.428 -0.038 RESID 94 (E): H 8.320 8.320 7.789 0.531 RESID 95 (R): N 120.330 120.330 120.980 -0.650 RESID 95 (R): HA 4.370 4.370 4.251 0.119 RESID 95 (R): C 179.510 179.510 178.724 0.786 RESID 95 (R): CA 57.540 57.540 58.598 -1.058 RESID 95 (R): CB 29.620 29.620 29.499 0.121 RESID 95 (R): H 7.350 7.350 7.360 -0.010 RESID 96 (L): N 124.600 124.600 120.617 3.983 RESID 96 (L): HA 3.830 3.830 4.360 -0.530 RESID 96 (L): C 177.600 177.600 179.328 -1.728 RESID 96 (L): CA 59.290 59.290 58.224 1.067 RESID 96 (L): CB 39.600 39.600 41.014 -1.414 RESID 96 (L): H 8.600 8.600 8.305 0.295 RESID 97 (E): N 118.190 118.190 119.822 -1.632 RESID 97 (E): HA 3.740 3.740 4.005 -0.265 RESID 97 (E): C 177.630 177.630 179.077 -1.447 RESID 97 (E): CA 60.440 60.440 59.751 0.689 RESID 97 (E): CB 28.220 28.220 29.777 -1.557 RESID 97 (E): H 8.540 8.540 8.042 0.498 RESID 98 (Y): N 119.160 119.160 120.041 -0.881 RESID 98 (Y): HA 4.070 4.070 4.274 -0.204 RESID 98 (Y): C 179.010 179.010 177.601 1.409 RESID 98 (Y): CA 62.120 62.120 61.700 0.420 RESID 98 (Y): CB 38.790 38.790 38.785 0.005 RESID 98 (Y): H 8.380 8.380 8.205 0.175 RESID 99 (T): N 109.220 109.220 115.308 -6.088 RESID 99 (T): HA 4.310 4.310 4.038 0.272 RESID 99 (T): C 178.320 178.320 176.714 1.606 RESID 99 (T): CA 64.890 64.890 66.774 -1.884 RESID 99 (T): CB 69.810 69.810 69.027 0.783 RESID 99 (T): H 8.480 8.480 8.544 -0.064 RESID 100 (L): N 128.250 128.250 120.317 7.933 RESID 100 (L): HA 3.540 3.540 4.236 -0.696 RESID 100 (L): C 177.870 177.870 178.347 -0.477 RESID 100 (L): CA 58.200 58.200 57.843 0.357 RESID 100 (L): CB 41.460 41.460 40.560 0.900 RESID 100 (L): H 8.200 8.200 7.833 0.367 RESID 101 (R): N 118.550 118.550 119.364 -0.814 RESID 101 (R): HA 3.610 3.610 3.898 -0.288 RESID 101 (R): C 178.930 178.930 178.515 0.415 RESID 101 (R): CA 60.460 60.460 59.060 1.400 RESID 101 (R): CB 29.290 29.290 29.782 -0.492 RESID 101 (R): H 8.440 8.440 7.704 0.736 RESID 102 (E): N 119.760 119.760 118.649 1.111 RESID 102 (E): HA 3.920 3.920 4.036 -0.116 RESID 102 (E): C 178.360 178.360 178.802 -0.442 RESID 102 (E): CA 58.950 58.950 58.427 0.523 RESID 102 (E): CB 30.020 30.020 29.058 0.962 RESID 102 (E): H 7.970 7.970 7.809 0.161 RESID 103 (F): N 119.570 119.570 120.436 -0.866 RESID 103 (F): HA 3.920 3.920 4.067 -0.147 RESID 103 (F): C 175.350 175.350 176.828 -1.478 RESID 103 (F): CA 60.800 60.800 61.653 -0.853 RESID 103 (F): CB 39.540 39.540 39.259 0.281 RESID 103 (F): H 7.630 7.630 8.267 -0.637 RESID 104 (H): N 119.160 119.160 117.553 1.607 RESID 104 (H): HA 3.030 3.030 4.255 -1.225 RESID 104 (H): C 175.460 175.460 177.514 -2.054 RESID 104 (H): CA 60.710 60.710 60.159 0.551 RESID 104 (H): CB 31.730 31.730 29.684 2.046 RESID 104 (H): H 8.800 8.800 8.009 0.791 RESID 105 (E): N 117.900 117.900 119.013 -1.113 RESID 105 (E): HA 3.440 3.440 4.030 -0.590 RESID 105 (E): C 177.990 177.990 178.642 -0.652 RESID 105 (E): CA 59.610 59.610 59.609 0.001 RESID 105 (E): CB 29.300 29.300 29.596 -0.296 RESID 105 (E): H 7.890 7.890 7.705 0.185 RESID 106 (K): N 117.260 117.260 118.704 -1.444 RESID 106 (K): HA 3.970 3.970 4.017 -0.047 RESID 106 (K): C 179.570 179.570 178.841 0.729 RESID 106 (K): CA 58.710 58.710 58.971 -0.261 RESID 106 (K): CB 32.780 32.780 32.137 0.643 RESID 106 (K): H 6.870 6.870 7.540 -0.670 RESID 107 (L): N 123.180 123.180 121.338 1.842 RESID 107 (L): HA 3.450 3.450 4.029 -0.579 RESID 107 (L): C 177.170 177.170 178.533 -1.363 RESID 107 (L): CA 57.340 57.340 56.716 0.624 RESID 107 (L): CB 41.240 41.240 40.830 0.410 RESID 107 (L): H 8.020 8.020 7.734 0.286 RESID 108 (R): N 120.070 120.070 120.183 -0.113 RESID 108 (R): HA 3.410 3.410 3.653 -0.243 RESID 108 (R): C 178.460 178.460 178.246 0.214 RESID 108 (R): CA 59.640 59.640 60.499 -0.859 RESID 108 (R): CB 29.210 29.210 29.790 -0.580 RESID 108 (R): H 8.680 8.680 7.888 0.792 RESID 109 (D): N 119.480 119.480 119.149 0.331 RESID 109 (D): HA 4.310 4.310 4.319 -0.009 RESID 109 (D): C 178.900 178.900 178.532 0.368 RESID 109 (D): CA 57.140 57.140 56.932 0.208 RESID 109 (D): CB 39.870 39.870 40.505 -0.635 RESID 109 (D): H 7.890 7.890 7.519 0.371 RESID 110 (L): N 122.740 122.740 120.960 1.780 RESID 110 (L): HA 4.100 4.100 3.932 0.168 RESID 110 (L): C 179.830 179.830 178.584 1.246 RESID 110 (L): CA 57.680 57.680 57.810 -0.130 RESID 110 (L): CB 41.290 41.290 42.020 -0.730 RESID 110 (L): H 7.650 7.650 7.247 0.403 RESID 111 (L): N 122.170 122.170 118.329 3.841 RESID 111 (L): HA 3.830 3.830 3.653 0.177 RESID 111 (L): C 179.990 179.990 179.023 0.967 RESID 111 (L): CA 58.610 58.610 57.806 0.804 RESID 111 (L): CB 39.380 39.380 41.458 -2.078 RESID 111 (L): H 8.320 8.320 8.161 0.159 RESID 112 (I): N 122.490 122.490 118.619 3.871 RESID 112 (I): HA 3.970 3.970 3.632 0.338 RESID 112 (I): C 180.930 180.930 177.843 3.087 RESID 112 (I): CA 64.660 64.660 65.110 -0.450 RESID 112 (I): CB 37.320 37.320 37.659 -0.339 RESID 112 (I): H 8.790 8.790 8.260 0.530 RESID 113 (S): N 119.860 119.860 115.237 4.623 RESID 113 (S): HA 4.400 4.400 4.262 0.138 RESID 113 (S): C 174.520 174.520 175.756 -1.236 RESID 113 (S): CA 61.390 61.390 60.779 0.611 RESID 113 (S): CB 62.630 62.630 63.231 -0.601 RESID 113 (S): H 7.720 7.720 7.636 0.084 RESID 114 (M): N 121.890 121.890 115.934 5.956 RESID 114 (M): HA 4.530 4.530 4.609 -0.079 RESID 114 (M): C 173.850 173.850 175.573 -1.723 RESID 114 (M): CA 55.330 55.330 55.615 -0.285 RESID 114 (M): CB 34.040 34.040 33.516 0.524 RESID 114 (M): H 7.480 7.480 7.154 0.326 RESID 115 (E): N 114.160 114.160 115.912 -1.752 RESID 115 (E): HA 3.900 3.900 3.912 -0.012 RESID 115 (E): C 174.880 174.880 174.988 -0.108 RESID 115 (E): CA 57.270 57.270 57.045 0.225 RESID 115 (E): CB 26.510 26.510 27.339 -0.829 RESID 115 (E): H 8.110 8.110 7.786 0.324 RESID 116 (L): N 119.870 119.870 119.789 0.081 RESID 116 (L): HA 4.660 4.660 4.466 0.194 RESID 116 (L): C 174.910 174.910 176.358 -1.448 RESID 116 (L): CA 53.100 53.100 53.117 -0.017 RESID 116 (L): CB 45.570 45.570 41.938 3.632 RESID 116 (L): H 7.970 7.970 8.040 -0.070 RESID 117 (A): N 123.730 123.730 128.364 -4.634 RESID 117 (A): HA 4.450 4.450 4.485 -0.035 RESID 117 (A): C 174.870 174.870 176.027 -1.157 RESID 117 (A): CA 50.870 50.870 50.909 -0.039 RESID 117 (A): CB 20.700 20.700 20.615 0.085 RESID 117 (A): H 7.530 7.530 8.401 -0.871 RESID 118 (L): N 121.610 121.610 120.968 0.642 RESID 118 (L): HA 5.480 5.480 5.459 0.021 RESID 118 (L): C 175.560 175.560 177.315 -1.755 RESID 118 (L): CA 53.840 53.840 54.453 -0.613 RESID 118 (L): CB 43.490 43.490 43.850 -0.360 RESID 118 (L): H 8.250 8.250 8.541 -0.291 RESID 119 (E): N 127.300 127.300 122.467 4.833 RESID 119 (E): HA 5.120 5.120 4.810 0.310 RESID 119 (E): C 171.510 171.510 173.625 -2.115 RESID 119 (E): CA 52.970 52.970 53.831 -0.861 RESID 119 (E): CB 32.870 32.870 33.065 -0.195 RESID 119 (E): H 8.730 8.730 8.649 0.081 RESID 120 (P): HA 4.570 4.570 4.344 0.226 RESID 120 (P): C 176.420 176.420 175.904 0.516 RESID 120 (P): CA 61.760 61.760 62.655 -0.895 RESID 120 (P): CB 32.390 32.390 32.214 0.176 RESID 121 (S): N 117.040 117.040 114.671 2.369 RESID 121 (S): HA 4.060 4.060 4.734 -0.674 RESID 121 (S): C 175.150 175.150 175.489 -0.339 RESID 121 (S): CA 59.230 59.230 56.749 2.481 RESID 121 (S): CB 62.970 62.970 65.268 -2.298 RESID 121 (S): H 8.690 8.690 8.053 0.637 RESID 122 (D): N 124.140 124.140 120.767 3.373 RESID 122 (D): HA 4.370 4.370 4.546 -0.176 RESID 122 (D): C 176.240 176.240 176.052 0.188 RESID 122 (D): CA 57.100 57.100 56.032 1.069 RESID 122 (D): CB 40.190 40.190 41.081 -0.891 RESID 122 (D): H 8.830 8.830 8.866 -0.036 RESID 123 (D): N 115.720 115.720 118.391 -2.671 RESID 123 (D): HA 4.620 4.620 4.738 -0.118 RESID 123 (D): C 174.850 174.850 175.271 -0.421 RESID 123 (D): CA 52.790 52.790 53.876 -1.086 RESID 123 (D): CB 40.270 40.270 40.372 -0.102 RESID 123 (D): H 8.210 8.210 8.336 -0.126 RESID 124 (F): N 122.440 122.440 121.748 0.692 RESID 124 (F): HA 5.030 5.030 4.427 0.603 RESID 124 (F): C 174.040 174.040 174.655 -0.615 RESID 124 (F): CA 56.040 56.040 57.816 -1.776 RESID 124 (F): CB 42.170 42.170 39.061 3.109 RESID 124 (F): H 8.060 8.060 7.481 0.579 RESID 125 (N): N 126.850 126.850 125.431 1.419 RESID 125 (N): HA 4.740 4.740 4.595 0.145 RESID 125 (N): C 175.070 175.070 173.889 1.181 RESID 125 (N): CA 53.430 53.430 52.163 1.267 RESID 125 (N): CB 39.730 39.730 39.349 0.381 RESID 125 (N): H 7.700 7.700 8.193 -0.493 RESID 126 (D): N 120.330 120.330 119.363 0.967 RESID 126 (D): HA 4.130 4.130 4.420 -0.290 RESID 126 (D): C 176.280 176.280 175.168 1.112 RESID 126 (D): CA 56.030 56.030 53.707 2.323 RESID 126 (D): CB 39.100 39.100 41.428 -2.328 RESID 126 (D): H 7.300 7.300 8.125 -0.825 RESID 127 (E): N 127.840 127.840 119.854 7.986 RESID 127 (E): HA 4.360 4.360 4.159 0.201 RESID 127 (E): CA 55.470 55.470 55.703 -0.233 RESID 127 (E): H 8.320 8.320 8.416 -0.096 RESID 128 (P): HA 4.670 4.670 4.552 0.118 RESID 128 (P): C 176.010 176.010 176.678 -0.668 RESID 128 (P): CA 63.630 63.630 62.567 1.063 RESID 128 (P): CB 31.940 31.940 32.627 -0.687 RESID 129 (V): N 122.940 122.940 121.171 1.769 RESID 129 (V): HA 3.990 3.990 3.934 0.056 RESID 129 (V): C 173.650 173.650 175.990 -2.340 RESID 129 (V): CA 60.980 60.980 62.690 -1.710 RESID 129 (V): CB 32.130 32.130 32.585 -0.455 RESID 129 (V): H 7.990 7.990 8.509 -0.519 RESID 130 (K): N 124.620 124.620 129.272 -4.652 RESID 130 (K): HA 4.510 4.510 4.145 0.365 RESID 130 (K): C 174.900 174.900 177.091 -2.191 RESID 130 (K): CA 53.150 53.150 56.641 -3.491 RESID 130 (K): CB 34.510 34.510 31.383 3.127 RESID 130 (K): H 8.240 8.240 8.465 -0.225 RESID 131 (L): HA 3.800 3.800 4.343 -0.543 RESID 131 (L): C 178.400 178.400 178.128 0.272 RESID 131 (L): CA 56.050 56.050 56.465 -0.415 RESID 131 (L): CB 40.800 40.800 42.225 -1.425 RESID 132 (S): N 115.550 115.550 114.151 1.399 RESID 132 (S): HA 4.610 4.610 4.495 0.115 RESID 132 (S): C 172.970 172.970 174.272 -1.302 RESID 132 (S): CA 58.620 58.620 57.379 1.241 RESID 132 (S): CB 63.310 63.310 62.713 0.597 RESID 132 (S): H 9.070 9.070 8.138 0.932 N HA C CA CB H RESID 3 (L): 3.799 0.121 -1.266 -0.197 -0.935 0.358 RESID 4 (P): ----- -0.027 ----- 0.490 0.038 ----- RESID 5 (S): ----- 0.181 0.284 0.637 -0.332 ----- RESID 6 (G): 4.397 ----- -0.482 -0.637 ----- 1.126 RESID 7 (H): -1.133 -0.318 ----- 3.258 0.396 -0.830 RESID 8 (P): ----- 0.288 1.023 -0.179 -0.971 ----- RESID 9 (K): 0.541 -0.013 -0.668 0.236 ----- 0.203 RESID 10 (S): -1.028 -0.124 0.032 -0.272 ----- 0.653 RESID 11 (R): 0.548 0.005 -0.681 -0.519 0.368 -1.321 RESID 12 (L): 0.335 -0.227 -0.648 -1.949 -1.813 -0.458 RESID 13 (I): -0.093 -0.057 0.477 0.862 -0.209 0.036 RESID 14 (K): 2.561 -0.011 0.705 1.485 0.018 -0.515 RESID 15 (K): 0.466 0.130 0.222 -0.382 -0.395 -0.120 RESID 16 (F): -1.331 0.451 2.826 -3.676 0.439 0.548 RESID 17 (T): 4.312 0.360 -0.553 0.889 0.458 1.137 RESID 18 (A): -0.607 0.141 0.413 -0.462 -0.196 -0.611 RESID 19 (L): -0.381 -0.118 0.667 2.135 -0.030 -0.523 RESID 20 (G): -2.244 ----- ----- -0.841 ----- 0.384 RESID 21 (P): ----- 0.385 -1.568 0.662 -3.574 ----- RESID 22 (Y): 3.243 0.847 -0.531 -1.907 3.020 -0.794 RESID 23 (I): -4.177 0.000 -2.115 0.793 0.002 0.087 RESID 24 (R): -1.527 ----- 0.953 -3.876 ----- -0.634 RESID 25 (E): 3.345 -0.102 -0.322 3.409 -0.994 1.075 RESID 26 (G): 1.673 ----- 0.768 0.757 ----- -0.017 RESID 27 (Q): -1.290 -0.245 0.433 0.063 0.501 -0.944 RESID 28 (C): 2.003 0.356 -1.954 -0.940 0.791 -0.845 RESID 29 (E): 4.659 0.278 -1.279 -1.344 -0.365 -0.359 RESID 31 (N): ----- -0.049 ----- 0.541 -0.007 ----- RESID 32 (R): ----- 1.084 ----- 0.530 1.498 ----- RESID 34 (F): ----- 0.586 -2.507 0.154 2.891 ----- RESID 35 (F): 6.580 0.452 -1.040 -2.038 -0.356 0.375 RESID 36 (D): -0.652 0.743 ----- 1.278 -0.314 0.688 RESID 37 (C): ----- -0.510 0.273 -0.077 -0.225 ----- RESID 38 (L): 3.679 -0.896 -0.865 -0.745 -5.694 -0.230 RESID 39 (A): -2.283 -0.372 1.978 2.849 -0.231 -0.649 RESID 40 (V): -1.108 0.009 -0.414 1.064 0.459 0.690 RESID 41 (C): ----- -0.885 -1.372 0.889 -2.208 ----- RESID 42 (V): 7.044 -0.464 -0.400 0.321 0.212 -0.065 RESID 43 (N): 1.067 -0.094 1.228 -0.157 -1.114 -0.383 RESID 44 (V): 0.338 -0.156 -0.411 0.226 -0.503 0.053 RESID 45 (K): 2.224 0.028 ----- 0.559 -0.522 -0.281 RESID 46 (P): ----- -0.039 -1.421 0.584 -0.349 ----- RESID 47 (A): 2.676 0.231 -1.617 -0.974 -0.958 -0.025 RESID 48 (P): ----- -0.472 0.722 1.437 -0.158 ----- RESID 49 (E): -2.226 0.101 -0.519 -0.083 -0.630 0.687 RESID 50 (K): 2.424 0.175 -1.476 -1.050 1.445 0.993 RESID 51 (R): -0.663 0.104 -0.529 0.566 0.413 0.067 RESID 52 (E): -0.149 0.450 0.533 0.379 ----- 0.490 RESID 53 (F): -1.160 0.206 0.372 1.294 1.843 0.768 RESID 54 (W): 4.317 0.922 1.613 -0.346 -0.891 0.390 RESID 55 (G): 3.955 ----- ----- 2.031 ----- 1.102 RESID 57 (W): ----- 0.622 ----- 1.714 ----- ----- RESID 58 (M): -1.535 -1.055 ----- 1.501 1.914 1.385 RESID 59 (E): ----- 0.680 0.858 -0.506 ----- ----- RESID 60 (L): 7.450 0.772 1.165 -0.874 1.966 1.035 RESID 61 (E): 2.252 0.523 -0.556 0.614 -0.905 1.155 RESID 62 (A): 0.330 -0.041 -0.877 0.275 2.409 0.506 RESID 63 (Q): -1.256 0.602 -1.900 -0.986 -0.383 0.152 RESID 64 (E): 0.877 -0.498 0.650 2.028 -0.188 0.132 RESID 65 (K): 0.057 0.152 0.791 -0.718 0.925 0.496 RESID 66 (R): -3.480 0.660 -0.652 -2.143 -1.304 -0.156 RESID 67 (F): 3.165 0.849 1.773 -1.206 -2.327 0.160 RESID 68 (T): -6.459 1.172 2.667 -2.449 -0.736 0.838 RESID 69 (Y): -9.300 0.623 0.150 0.401 3.487 -0.185 RESID 70 (R): -1.763 1.058 1.204 0.192 -2.267 -0.001 RESID 71 (Y): 0.945 ----- ----- -0.142 ----- 1.306 RESID 72 (Q): ----- -0.438 ----- 0.259 -2.527 ----- RESID 73 (F): ----- 1.111 0.903 -3.803 -1.029 ----- RESID 74 (G): -0.146 ----- ----- 2.298 ----- 1.475 RESID 75 (L): ----- 0.359 -1.390 0.333 2.274 ----- RESID 76 (F): 5.994 -0.790 0.699 0.389 ----- 1.548 RESID 77 (D): -1.945 -0.170 1.771 -0.226 -1.249 -0.111 RESID 78 (K): -2.522 0.153 -0.187 -0.210 -1.203 0.549 RESID 79 (E): 3.260 0.087 -0.572 -1.088 0.307 -0.213 RESID 80 (G): 1.679 ----- -0.620 0.358 ----- 0.398 RESID 81 (N): 0.730 0.321 -0.502 -0.299 1.335 -0.296 RESID 82 (W): 2.746 0.474 1.979 1.265 ----- 1.018 RESID 83 (T): -4.359 0.007 0.101 -1.915 0.649 0.106 RESID 84 (V): 1.072 -0.069 0.616 3.605 -0.044 0.404 RESID 85 (V): 1.174 0.254 ----- -0.610 1.065 -0.834 RESID 86 (P): ----- -0.070 -0.152 0.009 -0.294 ----- RESID 87 (I): 0.687 0.096 0.106 -0.659 -0.573 0.357 RESID 88 (N): -9.272 -0.409 ----- -0.769 -1.145 -0.389 RESID 90 (T): ----- -0.114 0.195 0.442 -0.398 ----- RESID 91 (E): 1.815 0.015 0.568 0.356 -0.034 0.779 RESID 92 (V): -0.402 -0.220 -0.742 0.684 -0.327 -0.514 RESID 93 (V): -0.163 -0.353 0.624 0.303 -0.308 -0.712 RESID 94 (E): -0.598 0.072 0.493 -0.435 -0.038 0.531 RESID 95 (R): -0.650 0.119 0.786 -1.058 0.121 -0.010 RESID 96 (L): 3.983 -0.530 -1.728 1.067 -1.414 0.295 RESID 97 (E): -1.632 -0.265 -1.447 0.689 -1.557 0.498 RESID 98 (Y): -0.881 -0.204 1.409 0.420 0.005 0.175 RESID 99 (T): -6.088 0.272 1.606 -1.884 0.783 -0.064 RESID 100 (L): 7.933 -0.696 -0.477 0.357 0.900 0.367 RESID 101 (R): -0.814 -0.288 0.415 1.400 -0.492 0.736 RESID 102 (E): 1.111 -0.116 -0.442 0.523 0.962 0.161 RESID 103 (F): -0.866 -0.147 -1.478 -0.853 0.281 -0.637 RESID 104 (H): 1.607 -1.225 -2.054 0.551 2.046 0.791 RESID 105 (E): -1.113 -0.590 -0.652 0.001 -0.296 0.185 RESID 106 (K): -1.444 -0.047 0.729 -0.261 0.643 -0.670 RESID 107 (L): 1.842 -0.579 -1.363 0.624 0.410 0.286 RESID 108 (R): -0.113 -0.243 0.214 -0.859 -0.580 0.792 RESID 109 (D): 0.331 -0.009 0.368 0.208 -0.635 0.371 RESID 110 (L): 1.780 0.168 1.246 -0.130 -0.730 0.403 RESID 111 (L): 3.841 0.177 0.967 0.804 -2.078 0.159 RESID 112 (I): 3.871 0.338 3.087 -0.450 -0.339 0.530 RESID 113 (S): 4.623 0.138 -1.236 0.611 -0.601 0.084 RESID 114 (M): 5.956 -0.079 -1.723 -0.285 0.524 0.326 RESID 115 (E): -1.752 -0.012 -0.108 0.225 -0.829 0.324 RESID 116 (L): 0.081 0.194 -1.448 -0.017 3.632 -0.070 RESID 117 (A): -4.634 -0.035 -1.157 -0.039 0.085 -0.871 RESID 118 (L): 0.642 0.021 -1.755 -0.613 -0.360 -0.291 RESID 119 (E): 4.833 0.310 -2.115 -0.861 -0.195 0.081 RESID 120 (P): ----- 0.226 0.516 -0.895 0.176 ----- RESID 121 (S): 2.369 -0.674 -0.339 2.481 -2.298 0.637 RESID 122 (D): 3.373 -0.176 0.188 1.069 -0.891 -0.036 RESID 123 (D): -2.671 -0.118 -0.421 -1.086 -0.102 -0.126 RESID 124 (F): 0.692 0.603 -0.615 -1.776 3.109 0.579 RESID 125 (N): 1.419 0.145 1.181 1.267 0.381 -0.493 RESID 126 (D): 0.967 -0.290 1.112 2.323 -2.328 -0.825 RESID 127 (E): 7.986 0.201 ----- -0.233 ----- -0.096 RESID 128 (P): ----- 0.118 -0.668 1.063 -0.687 ----- RESID 129 (V): 1.769 0.056 -2.340 -1.710 -0.455 -0.519 RESID 130 (K): -4.652 0.365 -2.191 -3.491 3.127 -0.225 RESID 131 (L): ----- -0.543 0.272 -0.415 -1.425 ----- RESID 132 (S): 1.399 0.115 -1.302 1.241 0.597 0.932 DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 106 Average Difference: -0.690 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 131 Average Difference: -0.075 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 111 Average Difference: 0.126 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 127 Average Difference: -0.043 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 111 Average Difference: 0.096 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 106 Average Difference: -0.168 +/- 0.605 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 115.001 3.279 RESID 2 (T): HA 4.550 4.550 4.494 0.056 RESID 2 (T): C 174.150 174.150 174.786 -0.636 RESID 2 (T): CA 61.600 61.600 61.549 0.051 RESID 2 (T): CB 69.970 69.970 69.873 0.097 RESID 2 (T): H 8.470 8.470 8.225 0.245 RESID 3 (L): N 125.130 125.130 121.308 3.822 RESID 3 (L): HA 4.660 4.660 4.486 0.174 RESID 3 (L): C 176.690 176.690 177.991 -1.301 RESID 3 (L): CA 53.540 53.540 53.266 0.274 RESID 3 (L): CB 40.050 40.050 40.901 -0.851 RESID 3 (L): H 8.580 8.580 8.130 0.450 RESID 4 (P): HA 4.360 4.360 4.315 0.045 RESID 4 (P): CA 65.470 65.470 64.483 0.987 RESID 4 (P): CB 31.890 31.890 31.685 0.205 RESID 5 (S): HA 4.580 4.580 4.370 0.210 RESID 5 (S): C 175.510 175.510 175.624 -0.114 RESID 5 (S): CA 59.410 59.410 58.969 0.441 RESID 5 (S): CB 63.110 63.110 63.297 -0.187 RESID 6 (G): N 112.010 112.010 108.047 3.963 RESID 6 (G): C 173.300 173.300 173.716 -0.416 RESID 6 (G): CA 44.530 44.530 45.192 -0.662 RESID 6 (G): H 8.620 8.620 7.614 1.006 RESID 7 (H): N 119.440 119.440 120.902 -1.462 RESID 7 (H): HA 4.680 4.680 4.949 -0.269 RESID 7 (H): CA 56.340 56.340 53.254 3.086 RESID 7 (H): CB 31.030 31.030 30.224 0.806 RESID 7 (H): H 7.170 7.170 7.922 -0.752 RESID 8 (P): HA 4.790 4.790 4.581 0.209 RESID 8 (P): C 178.140 178.140 176.940 1.200 RESID 8 (P): CA 62.850 62.850 63.343 -0.493 RESID 8 (P): CB 31.980 31.980 33.238 -1.258 RESID 9 (K): N 127.570 127.570 126.735 0.835 RESID 9 (K): HA 4.170 4.170 4.249 -0.079 RESID 9 (K): C 178.050 178.050 178.703 -0.653 RESID 9 (K): CA 60.830 60.830 60.451 0.379 RESID 9 (K): H 9.000 9.000 8.738 0.262 RESID 10 (S): N 113.610 113.610 115.717 -2.107 RESID 10 (S): HA 4.120 4.120 4.240 -0.120 RESID 10 (S): C 176.750 176.750 176.409 0.341 RESID 10 (S): CA 61.050 61.050 61.759 -0.709 RESID 10 (S): H 9.170 9.170 8.439 0.731 RESID 11 (R): N 122.220 122.220 120.859 1.361 RESID 11 (R): HA 4.150 4.150 4.133 0.017 RESID 11 (R): C 177.890 177.890 178.460 -0.570 RESID 11 (R): CA 58.280 58.280 58.911 -0.631 RESID 11 (R): CB 30.010 30.010 29.684 0.326 RESID 11 (R): H 7.100 7.100 8.426 -1.326 RESID 12 (L): N 121.360 121.360 120.425 0.935 RESID 12 (L): HA 3.570 3.570 3.941 -0.371 RESID 12 (L): C 177.890 177.890 178.722 -0.832 RESID 12 (L): CA 56.000 56.000 57.701 -1.701 RESID 12 (L): CB 39.440 39.440 41.882 -2.442 RESID 12 (L): H 7.220 7.220 7.353 -0.133 RESID 13 (I): N 118.920 118.920 120.797 -1.877 RESID 13 (I): HA 3.770 3.770 3.807 -0.037 RESID 13 (I): C 179.060 179.060 178.754 0.306 RESID 13 (I): CA 65.130 65.130 65.101 0.029 RESID 13 (I): CB 36.430 36.430 36.785 -0.355 RESID 13 (I): H 8.590 8.590 8.897 -0.307 RESID 14 (K): N 121.950 121.950 118.513 3.437 RESID 14 (K): HA 4.130 4.130 4.103 0.027 RESID 14 (K): C 179.810 179.810 178.798 1.012 RESID 14 (K): CA 60.060 60.060 57.977 2.083 RESID 14 (K): CB 32.080 32.080 31.747 0.333 RESID 14 (K): H 7.730 7.730 7.778 -0.048 RESID 15 (K): N 119.750 119.750 119.425 0.325 RESID 15 (K): HA 4.120 4.120 3.971 0.149 RESID 15 (K): C 179.700 179.700 179.410 0.290 RESID 15 (K): CA 58.730 58.730 59.065 -0.335 RESID 15 (K): CB 31.950 31.950 32.325 -0.375 RESID 15 (K): H 7.800 7.800 7.226 0.574 RESID 16 (F): N 117.660 117.660 118.336 -0.676 RESID 16 (F): HA 4.760 4.760 4.287 0.473 RESID 16 (F): C 180.960 180.960 178.165 2.795 RESID 16 (F): CA 56.640 56.640 60.608 -3.968 RESID 16 (F): CB 38.800 38.800 38.331 0.469 RESID 16 (F): H 9.130 9.130 8.600 0.530 RESID 17 (T): N 120.130 120.130 116.141 3.989 RESID 17 (T): HA 4.370 4.370 4.055 0.315 RESID 17 (T): C 175.550 175.550 176.176 -0.626 RESID 17 (T): CA 66.840 66.840 66.000 0.840 RESID 17 (T): CB 68.920 68.920 68.060 0.860 RESID 17 (T): H 8.940 8.940 7.716 1.224 RESID 18 (A): N 122.170 122.170 123.150 -0.980 RESID 18 (A): HA 4.380 4.380 4.262 0.118 RESID 18 (A): C 178.110 178.110 177.905 0.205 RESID 18 (A): CA 53.390 53.390 53.746 -0.356 RESID 18 (A): CB 18.300 18.300 18.400 -0.100 RESID 18 (A): H 7.310 7.310 7.952 -0.642 RESID 19 (L): N 116.080 116.080 116.363 -0.283 RESID 19 (L): HA 4.370 4.370 4.430 -0.060 RESID 19 (L): C 176.620 176.620 176.356 0.264 RESID 19 (L): CA 56.630 56.630 54.121 2.509 RESID 19 (L): CB 42.420 42.420 42.005 0.415 RESID 19 (L): H 7.580 7.580 8.004 -0.424 RESID 20 (G): N 103.280 103.280 107.261 -3.981 RESID 20 (G): CA 44.060 44.060 45.068 -1.008 RESID 20 (G): H 7.650 7.650 7.385 0.265 RESID 21 (P): HA 4.870 4.870 4.629 0.241 RESID 21 (P): C 174.850 174.850 176.495 -1.645 RESID 21 (P): CA 63.140 63.140 62.532 0.608 RESID 21 (P): CB 28.900 28.900 32.513 -3.613 RESID 22 (Y): N 120.690 120.690 117.653 3.037 RESID 22 (Y): HA 5.180 5.180 4.359 0.821 RESID 22 (Y): C 176.340 176.340 176.661 -0.321 RESID 22 (Y): CA 57.780 57.780 59.453 -1.673 RESID 22 (Y): CB 41.500 41.500 38.448 3.052 RESID 22 (Y): H 7.680 7.680 8.619 -0.939 RESID 23 (I): N 119.130 119.130 123.413 -4.283 RESID 23 (I): HA 4.120 4.120 4.103 0.017 RESID 23 (I): C 174.210 174.210 176.558 -2.348 RESID 23 (I): CA 61.830 61.830 60.959 0.871 RESID 23 (I): CB 38.500 38.500 38.631 -0.131 RESID 23 (I): H 8.860 8.860 8.614 0.246 RESID 24 (R): N 126.540 126.540 128.063 -1.523 RESID 24 (R): C 177.290 177.290 175.959 1.331 RESID 24 (R): CA 52.090 52.090 56.058 -3.968 RESID 24 (R): H 8.100 8.100 8.763 -0.663 RESID 25 (E): N 126.990 126.990 123.726 3.264 RESID 25 (E): HA 4.100 4.100 4.579 -0.479 RESID 25 (E): C 176.780 176.780 175.716 1.064 RESID 25 (E): CA 60.860 60.860 55.795 5.065 RESID 25 (E): CB 29.650 29.650 30.510 -0.860 RESID 25 (E): H 9.400 9.400 8.056 1.344 RESID 26 (G): N 109.830 109.830 106.887 2.943 RESID 26 (G): C 174.380 174.380 173.274 1.106 RESID 26 (G): CA 45.520 45.520 45.479 0.041 RESID 26 (G): H 8.070 8.070 7.994 0.076 RESID 27 (Q): N 117.670 117.670 118.932 -1.262 RESID 27 (Q): HA 4.310 4.310 4.649 -0.339 RESID 27 (Q): C 175.350 175.350 175.027 0.323 RESID 27 (Q): CA 55.320 55.320 55.231 0.089 RESID 27 (Q): CB 29.340 29.340 28.570 0.770 RESID 27 (Q): H 7.690 7.690 8.485 -0.795 RESID 28 (C): N 119.770 119.770 118.768 1.002 RESID 28 (C): HA 4.540 4.540 4.541 -0.001 RESID 28 (C): C 173.480 173.480 175.096 -1.616 RESID 28 (C): CA 58.810 58.810 57.698 1.112 RESID 28 (C): CB 27.070 27.070 28.830 -1.760 RESID 28 (C): H 7.510 7.510 7.707 -0.197 RESID 29 (E): N 124.370 124.370 120.802 3.568 RESID 29 (E): HA 4.540 4.540 4.031 0.509 RESID 29 (E): C 174.810 174.810 176.637 -1.827 RESID 29 (E): CA 55.560 55.560 57.223 -1.663 RESID 29 (E): CB 30.030 30.030 30.337 -0.307 RESID 29 (E): H 7.840 7.840 8.274 -0.434 RESID 31 (N): HA 4.580 4.580 4.721 -0.141 RESID 31 (N): CA 53.450 53.450 51.931 1.519 RESID 31 (N): CB 39.200 39.200 40.536 -1.336 RESID 32 (R): HA 5.510 5.510 4.151 1.359 RESID 32 (R): CA 55.050 55.050 54.903 0.147 RESID 32 (R): CB 33.480 33.480 31.598 1.882 RESID 34 (F): HA 5.240 5.240 4.895 0.345 RESID 34 (F): C 172.210 172.210 174.573 -2.363 RESID 34 (F): CA 57.690 57.690 56.697 0.993 RESID 34 (F): CB 44.100 44.100 43.300 0.800 RESID 35 (F): N 125.800 125.800 120.167 5.633 RESID 35 (F): HA 5.170 5.170 4.988 0.182 RESID 35 (F): C 173.110 173.110 174.512 -1.402 RESID 35 (F): CA 54.860 54.860 57.650 -2.790 RESID 35 (F): CB 43.250 43.250 42.389 0.861 RESID 35 (F): H 8.660 8.660 9.065 -0.405 RESID 36 (D): N 120.960 120.960 125.538 -4.578 RESID 36 (D): HA 4.580 4.580 5.446 -0.866 RESID 36 (D): CA 54.160 54.160 53.759 0.401 RESID 36 (D): CB 41.030 41.030 41.501 -0.471 RESID 36 (D): H 9.370 9.370 8.691 0.679 RESID 37 (C): HA 3.990 3.990 4.878 -0.888 RESID 37 (C): C 173.460 173.460 173.945 -0.485 RESID 37 (C): CA 57.610 57.610 57.462 0.148 RESID 37 (C): CB 27.170 27.170 30.223 -3.053 RESID 38 (L): N 131.890 131.890 127.139 4.751 RESID 38 (L): HA 4.210 4.210 4.790 -0.580 RESID 38 (L): C 175.570 175.570 176.631 -1.061 RESID 38 (L): CA 53.530 53.530 54.256 -0.726 RESID 38 (L): CB 37.270 37.270 41.934 -4.664 RESID 38 (L): H 8.430 8.430 8.701 -0.271 RESID 39 (A): N 127.100 127.100 129.886 -2.786 RESID 39 (A): HA 4.340 4.340 4.406 -0.066 RESID 39 (A): C 178.500 178.500 177.202 1.298 RESID 39 (A): CA 55.380 55.380 53.633 1.747 RESID 39 (A): CB 21.110 21.110 20.356 0.754 RESID 39 (A): H 7.960 7.960 8.657 -0.697 RESID 40 (V): N 116.260 116.260 114.609 1.651 RESID 40 (V): HA 4.620 4.620 4.507 0.113 RESID 40 (V): C 173.990 173.990 174.298 -0.308 RESID 40 (V): CA 60.940 60.940 60.287 0.653 RESID 40 (V): CB 36.480 36.480 36.295 0.184 RESID 40 (V): H 8.590 8.590 8.070 0.520 RESID 41 (C): HA 3.880 3.880 4.852 -0.972 RESID 41 (C): C 174.640 174.640 176.145 -1.505 RESID 41 (C): CA 59.280 59.280 58.428 0.852 RESID 41 (C): CB 26.700 26.700 28.718 -2.018 RESID 42 (V): N 131.320 131.320 123.628 7.692 RESID 42 (V): HA 3.480 3.480 3.854 -0.374 RESID 42 (V): C 176.270 176.270 176.247 0.023 RESID 42 (V): CA 65.390 65.390 65.578 -0.188 RESID 42 (V): CB 31.840 31.840 31.780 0.060 RESID 42 (V): H 8.610 8.610 8.389 0.221 RESID 43 (N): N 116.070 116.070 112.339 3.731 RESID 43 (N): HA 4.790 4.790 4.800 -0.010 RESID 43 (N): C 175.160 175.160 173.444 1.716 RESID 43 (N): CA 52.690 52.690 52.549 0.141 RESID 43 (N): CB 39.940 39.940 39.699 0.241 RESID 43 (N): H 7.280 7.280 7.702 -0.422 RESID 44 (V): N 121.350 121.350 113.181 8.169 RESID 44 (V): HA 4.120 4.120 4.378 -0.258 RESID 44 (V): C 175.460 175.460 175.247 0.213 RESID 44 (V): CA 61.930 61.930 62.142 -0.212 RESID 44 (V): CB 31.630 31.630 32.862 -1.232 RESID 44 (V): H 8.520 8.520 8.428 0.092 RESID 45 (K): N 123.190 123.190 120.518 2.672 RESID 45 (K): HA 4.210 4.210 4.326 -0.116 RESID 45 (K): CA 59.080 59.080 57.588 1.492 RESID 45 (K): CB 30.500 30.500 30.321 0.179 RESID 45 (K): H 8.100 8.100 8.240 -0.140 RESID 46 (P): HA 4.370 4.370 4.428 -0.058 RESID 46 (P): C 174.380 174.380 175.773 -1.393 RESID 46 (P): CA 63.060 63.060 62.376 0.685 RESID 46 (P): CB 31.660 31.660 31.897 -0.237 RESID 47 (A): N 124.500 124.500 120.510 3.990 RESID 47 (A): HA 4.470 4.470 4.406 0.064 RESID 47 (A): C 176.130 176.130 177.112 -0.982 RESID 47 (A): CA 50.740 50.740 50.471 0.269 RESID 47 (A): CB 17.300 17.300 18.745 -1.445 RESID 47 (A): H 8.300 8.300 8.262 0.038 RESID 48 (P): HA 3.810 3.810 4.317 -0.507 RESID 48 (P): C 178.270 178.270 177.352 0.918 RESID 48 (P): CA 66.150 66.150 64.540 1.610 RESID 48 (P): CB 31.990 31.990 32.106 -0.116 RESID 49 (E): N 116.300 116.300 116.345 -0.045 RESID 49 (E): HA 4.290 4.290 4.119 0.171 RESID 49 (E): C 176.550 176.550 177.350 -0.800 RESID 49 (E): CA 58.120 58.120 58.555 -0.435 RESID 49 (E): CB 28.290 28.290 29.004 -0.714 RESID 49 (E): H 9.390 9.390 8.670 0.720 RESID 50 (K): N 120.030 120.030 117.736 2.294 RESID 50 (K): HA 4.460 4.460 4.239 0.221 RESID 50 (K): C 175.070 175.070 177.041 -1.971 RESID 50 (K): CA 54.670 54.670 55.469 -0.799 RESID 50 (K): CB 33.170 33.170 33.003 0.167 RESID 50 (K): H 8.350 8.350 7.198 1.152 RESID 51 (R): N 119.720 119.720 120.956 -1.236 RESID 51 (R): HA 4.300 4.300 3.935 0.365 RESID 51 (R): C 174.530 174.530 175.252 -0.722 RESID 51 (R): CA 56.690 56.690 57.131 -0.441 RESID 51 (R): CB 32.000 32.000 30.595 1.405 RESID 51 (R): H 7.220 7.220 7.529 -0.309 RESID 52 (E): N 119.700 119.700 122.435 -2.735 RESID 52 (E): HA 4.690 4.690 4.516 0.174 RESID 52 (E): C 175.260 175.260 174.983 0.277 RESID 52 (E): CA 54.730 54.730 54.407 0.323 RESID 52 (E): H 8.690 8.690 8.157 0.533 RESID 53 (F): N 116.950 116.950 117.735 -0.785 RESID 53 (F): HA 5.160 5.160 4.633 0.527 RESID 53 (F): C 174.970 174.970 174.509 0.461 RESID 53 (F): CA 56.960 56.960 55.557 1.403 RESID 53 (F): CB 44.210 44.210 42.301 1.909 RESID 53 (F): H 8.590 8.590 7.578 1.012 RESID 54 (W): N 123.100 123.100 120.751 2.349 RESID 54 (W): HA 5.900 5.900 4.684 1.216 RESID 54 (W): C 177.820 177.820 176.258 1.562 RESID 54 (W): CA 56.240 56.240 56.850 -0.610 RESID 54 (W): CB 31.870 31.870 30.255 1.615 RESID 54 (W): H 9.520 9.520 8.989 0.531 RESID 55 (G): N 110.840 110.840 108.654 2.186 RESID 55 (G): CA 47.240 47.240 43.517 3.723 RESID 55 (G): H 9.550 9.550 8.235 1.315 RESID 57 (W): HA 5.210 5.210 4.531 0.679 RESID 57 (W): CA 57.700 57.700 58.289 -0.589 RESID 58 (M): N 122.630 122.630 125.284 -2.654 RESID 58 (M): HA 4.370 4.370 4.729 -0.359 RESID 58 (M): CA 55.230 55.230 54.037 1.193 RESID 58 (M): CB 35.910 35.910 35.117 0.793 RESID 58 (M): H 9.680 9.680 8.501 1.179 RESID 59 (E): HA 5.430 5.430 4.736 0.694 RESID 59 (E): C 175.570 175.570 174.962 0.608 RESID 59 (E): CA 54.260 54.260 54.446 -0.186 RESID 60 (L): N 126.920 126.920 120.024 6.896 RESID 60 (L): HA 6.060 6.060 4.784 1.276 RESID 60 (L): C 176.470 176.470 174.673 1.797 RESID 60 (L): CA 52.610 52.610 53.360 -0.750 RESID 60 (L): CB 47.480 47.480 45.045 2.435 RESID 60 (L): H 9.610 9.610 8.232 1.378 RESID 61 (E): N 123.560 123.560 120.434 3.126 RESID 61 (E): HA 5.180 5.180 4.474 0.706 RESID 61 (E): C 174.930 174.930 175.329 -0.399 RESID 61 (E): CA 55.050 55.050 54.958 0.092 RESID 61 (E): CB 32.200 32.200 32.256 -0.056 RESID 61 (E): H 9.070 9.070 8.529 0.541 RESID 62 (A): N 129.830 129.830 129.052 0.778 RESID 62 (A): HA 3.120 3.120 3.562 -0.442 RESID 62 (A): C 175.760 175.760 176.697 -0.937 RESID 62 (A): CA 52.680 52.680 52.689 -0.009 RESID 62 (A): CB 21.330 21.330 19.396 1.934 RESID 62 (A): H 9.030 9.030 8.645 0.385 RESID 63 (Q): N 122.550 122.550 122.983 -0.433 RESID 63 (Q): HA 4.750 4.750 4.283 0.467 RESID 63 (Q): C 175.470 175.470 176.376 -0.906 RESID 63 (Q): CA 53.940 53.940 54.832 -0.892 RESID 63 (Q): CB 29.650 29.650 30.104 -0.454 RESID 63 (Q): H 8.170 8.170 7.922 0.248 RESID 64 (E): N 120.760 120.760 119.592 1.168 RESID 64 (E): HA 3.550 3.550 4.089 -0.539 RESID 64 (E): C 176.740 176.740 176.402 0.338 RESID 64 (E): CA 61.340 61.340 59.041 2.299 RESID 64 (E): CB 29.620 29.620 29.974 -0.353 RESID 64 (E): H 8.730 8.730 8.615 0.115 RESID 65 (K): N 112.820 112.820 110.865 1.955 RESID 65 (K): HA 4.630 4.630 4.386 0.244 RESID 65 (K): C 175.960 175.960 174.376 1.584 RESID 65 (K): CA 54.790 54.790 55.763 -0.973 RESID 65 (K): CB 33.300 33.300 32.538 0.762 RESID 65 (K): H 8.750 8.750 8.118 0.632 RESID 66 (R): N 115.100 115.100 117.610 -2.510 RESID 66 (R): HA 5.300 5.300 4.547 0.753 RESID 66 (R): C 172.980 172.980 173.631 -0.651 RESID 66 (R): CA 53.530 53.530 55.511 -1.981 RESID 66 (R): CB 33.000 33.000 34.240 -1.240 RESID 66 (R): H 7.520 7.520 7.513 0.007 RESID 67 (F): N 119.960 119.960 117.464 2.496 RESID 67 (F): HA 5.740 5.740 4.861 0.879 RESID 67 (F): C 176.040 176.040 174.437 1.603 RESID 67 (F): CA 56.120 56.120 57.111 -0.992 RESID 67 (F): CB 41.950 41.950 44.115 -2.165 RESID 67 (F): H 9.220 9.220 8.347 0.873 RESID 68 (T): N 111.030 111.030 114.078 -3.048 RESID 68 (T): HA 6.310 6.310 4.511 1.799 RESID 68 (T): C 175.340 175.340 172.469 2.871 RESID 68 (T): CA 57.990 57.990 59.241 -1.251 RESID 68 (T): CB 70.260 70.260 70.163 0.097 RESID 68 (T): H 9.200 9.200 8.148 1.052 RESID 69 (Y): N 115.700 115.700 121.918 -6.218 RESID 69 (Y): HA 6.090 6.090 4.625 1.465 RESID 69 (Y): C 173.310 173.310 173.628 -0.318 RESID 69 (Y): CA 55.500 55.500 57.201 -1.701 RESID 69 (Y): CB 44.600 44.600 42.794 1.806 RESID 69 (Y): H 8.190 8.190 8.507 -0.317 RESID 70 (R): N 115.070 115.070 118.048 -2.978 RESID 70 (R): HA 5.510 5.510 4.248 1.262 RESID 70 (R): C 175.220 175.220 174.536 0.684 RESID 70 (R): CA 55.150 55.150 54.374 0.776 RESID 70 (R): CB 32.780 32.780 33.550 -0.770 RESID 70 (R): H 8.160 8.160 8.347 -0.187 RESID 71 (Y): N 118.750 118.750 121.014 -2.264 RESID 71 (Y): CA 56.120 56.120 57.006 -0.886 RESID 71 (Y): H 9.220 9.220 8.243 0.977 RESID 72 (Q): HA 4.420 4.420 4.256 0.164 RESID 72 (Q): CA 54.850 54.850 54.537 0.313 RESID 72 (Q): CB 30.990 30.990 32.534 -1.544 RESID 73 (F): HA 5.830 5.830 5.218 0.612 RESID 73 (F): C 177.280 177.280 175.890 1.390 RESID 73 (F): CA 53.680 53.680 55.403 -1.723 RESID 73 (F): CB 39.800 39.800 41.428 -1.628 RESID 74 (G): N 108.520 108.520 109.347 -0.827 RESID 74 (G): CA 47.480 47.480 43.284 4.196 RESID 74 (G): H 9.350 9.350 8.246 1.104 RESID 75 (L): HA 5.370 5.370 4.952 0.418 RESID 75 (L): C 174.270 174.270 174.685 -0.415 RESID 75 (L): CA 53.790 53.790 53.722 0.068 RESID 75 (L): CB 46.860 46.860 45.825 1.035 RESID 76 (F): N 135.230 135.230 122.481 12.749 RESID 76 (F): HA 4.340 4.340 4.728 -0.388 RESID 76 (F): C 174.690 174.690 174.745 -0.055 RESID 76 (F): CA 56.900 56.900 55.757 1.143 RESID 76 (F): H 9.840 9.840 7.956 1.884 RESID 77 (D): N 125.580 125.580 122.067 3.513 RESID 77 (D): HA 4.330 4.330 4.696 -0.366 RESID 77 (D): C 178.310 178.310 177.573 0.737 RESID 77 (D): CA 52.750 52.750 52.407 0.343 RESID 77 (D): CB 42.460 42.460 44.062 -1.602 RESID 77 (D): H 7.940 7.940 8.461 -0.521 RESID 78 (K): N 116.610 116.610 119.647 -3.037 RESID 78 (K): HA 4.090 4.090 4.078 0.012 RESID 78 (K): C 176.910 176.910 177.002 -0.092 RESID 78 (K): CA 57.580 57.580 58.957 -1.377 RESID 78 (K): CB 31.030 31.030 32.069 -1.039 RESID 78 (K): H 9.030 9.030 8.733 0.297 RESID 79 (E): N 120.510 120.510 115.347 5.163 RESID 79 (E): HA 4.260 4.260 4.290 -0.030 RESID 79 (E): C 176.160 176.160 176.510 -0.350 RESID 79 (E): CA 55.330 55.330 55.325 0.005 RESID 79 (E): CB 29.420 29.420 29.116 0.304 RESID 79 (E): H 7.850 7.850 7.732 0.117 RESID 80 (G): N 109.610 109.610 109.575 0.035 RESID 80 (G): C 172.820 172.820 173.646 -0.826 RESID 80 (G): CA 45.380 45.380 45.532 -0.152 RESID 80 (G): H 7.800 7.800 7.845 -0.045 RESID 81 (N): N 117.680 117.680 116.410 1.270 RESID 81 (N): HA 4.710 4.710 4.634 0.076 RESID 81 (N): C 174.110 174.110 175.669 -1.559 RESID 81 (N): CA 51.160 51.160 52.005 -0.845 RESID 81 (N): CB 40.160 40.160 39.251 0.909 RESID 81 (N): H 7.560 7.560 7.714 -0.154 RESID 82 (W): N 122.870 122.870 120.804 2.066 RESID 82 (W): HA 5.150 5.150 4.485 0.665 RESID 82 (W): C 177.480 177.480 175.064 2.416 RESID 82 (W): CA 57.260 57.260 56.803 0.457 RESID 82 (W): H 8.480 8.480 8.255 0.225 RESID 83 (T): N 118.050 118.050 121.535 -3.485 RESID 83 (T): HA 4.820 4.820 4.430 0.390 RESID 83 (T): C 173.630 173.630 173.561 0.069 RESID 83 (T): CA 60.470 60.470 61.377 -0.907 RESID 83 (T): CB 72.050 72.050 70.674 1.376 RESID 83 (T): H 9.280 9.280 8.264 1.016 RESID 84 (V): N 125.990 125.990 124.426 1.564 RESID 84 (V): HA 4.530 4.530 4.005 0.525 RESID 84 (V): C 175.440 175.440 175.139 0.301 RESID 84 (V): CA 64.280 64.280 62.435 1.845 RESID 84 (V): CB 31.630 31.630 31.117 0.513 RESID 84 (V): H 9.100 9.100 8.375 0.725 RESID 85 (V): N 124.640 124.640 129.017 -4.377 RESID 85 (V): HA 4.970 4.970 4.560 0.410 RESID 85 (V): CA 58.050 58.050 59.175 -1.125 RESID 85 (V): CB 35.190 35.190 35.265 -0.075 RESID 85 (V): H 7.430 7.430 8.183 -0.753 RESID 86 (P): HA 4.480 4.480 4.695 -0.215 RESID 86 (P): C 175.970 175.970 176.123 -0.153 RESID 86 (P): CA 62.920 62.920 62.383 0.537 RESID 86 (P): CB 31.930 31.930 32.250 -0.320 RESID 87 (I): N 123.980 123.980 122.240 1.740 RESID 87 (I): HA 3.920 3.920 2.897 1.023 RESID 87 (I): C 175.510 175.510 175.354 0.156 RESID 87 (I): CA 60.120 60.120 60.124 -0.005 RESID 87 (I): CB 37.550 37.550 35.676 1.874 RESID 87 (I): H 8.500 8.500 8.118 0.382 RESID 88 (N): N 119.050 119.050 125.906 -6.856 RESID 88 (N): HA 4.360 4.360 4.743 -0.383 RESID 88 (N): CA 52.210 52.210 52.525 -0.315 RESID 88 (N): CB 37.740 37.740 39.717 -1.977 RESID 88 (N): H 8.390 8.390 8.020 0.370 RESID 90 (T): HA 3.800 3.800 3.849 -0.049 RESID 90 (T): C 175.860 175.860 175.818 0.042 RESID 90 (T): CA 66.300 66.300 66.459 -0.159 RESID 90 (T): CB 68.380 68.380 68.915 -0.535 RESID 91 (E): N 120.430 120.430 118.934 1.496 RESID 91 (E): HA 4.110 4.110 4.034 0.076 RESID 91 (E): C 179.320 179.320 178.217 1.103 RESID 91 (E): CA 59.460 59.460 59.029 0.430 RESID 91 (E): CB 29.040 29.040 28.883 0.157 RESID 91 (E): H 9.440 9.440 8.707 0.733 RESID 92 (V): N 119.810 119.810 119.770 0.040 RESID 92 (V): HA 3.620 3.620 3.779 -0.159 RESID 92 (V): C 177.270 177.270 178.062 -0.792 RESID 92 (V): CA 65.950 65.950 65.758 0.192 RESID 92 (V): CB 31.480 31.480 31.977 -0.497 RESID 92 (V): H 7.010 7.010 7.583 -0.573 RESID 93 (V): N 120.570 120.570 121.161 -0.591 RESID 93 (V): HA 3.290 3.290 3.241 0.049 RESID 93 (V): C 177.970 177.970 177.050 0.920 RESID 93 (V): CA 67.350 67.350 66.117 1.233 RESID 93 (V): CB 31.460 31.460 31.414 0.046 RESID 93 (V): H 7.720 7.720 7.489 0.231 RESID 94 (E): N 118.100 118.100 117.989 0.111 RESID 94 (E): HA 4.110 4.110 4.009 0.101 RESID 94 (E): C 179.420 179.420 178.900 0.520 RESID 94 (E): CA 59.650 59.650 59.281 0.369 RESID 94 (E): CB 29.390 29.390 28.966 0.424 RESID 94 (E): H 8.320 8.320 7.989 0.331 RESID 95 (R): N 120.330 120.330 120.543 -0.213 RESID 95 (R): HA 4.370 4.370 4.243 0.127 RESID 95 (R): C 179.510 179.510 178.765 0.745 RESID 95 (R): CA 57.540 57.540 58.291 -0.751 RESID 95 (R): CB 29.620 29.620 29.695 -0.074 RESID 95 (R): H 7.350 7.350 7.904 -0.554 RESID 96 (L): N 124.600 124.600 120.804 3.796 RESID 96 (L): HA 3.830 3.830 4.451 -0.621 RESID 96 (L): C 177.600 177.600 179.648 -2.048 RESID 96 (L): CA 59.290 59.290 57.719 1.571 RESID 96 (L): CB 39.600 39.600 40.963 -1.363 RESID 96 (L): H 8.600 8.600 7.605 0.995 RESID 97 (E): N 118.190 118.190 118.622 -0.432 RESID 97 (E): HA 3.740 3.740 4.077 -0.337 RESID 97 (E): C 177.630 177.630 179.145 -1.515 RESID 97 (E): CA 60.440 60.440 58.939 1.501 RESID 97 (E): CB 28.220 28.220 29.185 -0.965 RESID 97 (E): H 8.540 8.540 8.283 0.257 RESID 98 (Y): N 119.160 119.160 120.342 -1.182 RESID 98 (Y): HA 4.070 4.070 4.340 -0.270 RESID 98 (Y): C 179.010 179.010 177.241 1.769 RESID 98 (Y): CA 62.120 62.120 61.573 0.547 RESID 98 (Y): CB 38.790 38.790 38.949 -0.159 RESID 98 (Y): H 8.380 8.380 7.967 0.413 RESID 99 (T): N 109.220 109.220 113.742 -4.522 RESID 99 (T): HA 4.310 4.310 4.141 0.169 RESID 99 (T): C 178.320 178.320 176.946 1.374 RESID 99 (T): CA 64.890 64.890 66.055 -1.165 RESID 99 (T): CB 69.810 69.810 68.892 0.918 RESID 99 (T): H 8.480 8.480 8.503 -0.023 RESID 100 (L): N 128.250 128.250 120.372 7.878 RESID 100 (L): HA 3.540 3.540 4.800 -1.260 RESID 100 (L): C 177.870 177.870 178.568 -0.698 RESID 100 (L): CA 58.200 58.200 58.257 -0.057 RESID 100 (L): CB 41.460 41.460 41.525 -0.065 RESID 100 (L): H 8.200 8.200 7.636 0.564 RESID 101 (R): N 118.550 118.550 119.724 -1.174 RESID 101 (R): HA 3.610 3.610 4.065 -0.455 RESID 101 (R): C 178.930 178.930 178.646 0.284 RESID 101 (R): CA 60.460 60.460 58.776 1.684 RESID 101 (R): CB 29.290 29.290 29.773 -0.483 RESID 101 (R): H 8.440 8.440 7.524 0.916 RESID 102 (E): N 119.760 119.760 118.677 1.083 RESID 102 (E): HA 3.920 3.920 4.002 -0.082 RESID 102 (E): C 178.360 178.360 178.733 -0.373 RESID 102 (E): CA 58.950 58.950 58.904 0.046 RESID 102 (E): CB 30.020 30.020 28.329 1.691 RESID 102 (E): H 7.970 7.970 7.894 0.076 RESID 103 (F): N 119.570 119.570 120.796 -1.226 RESID 103 (F): HA 3.920 3.920 4.066 -0.146 RESID 103 (F): C 175.350 175.350 177.034 -1.684 RESID 103 (F): CA 60.800 60.800 61.962 -1.162 RESID 103 (F): CB 39.540 39.540 39.681 -0.141 RESID 103 (F): H 7.630 7.630 7.705 -0.075 RESID 104 (H): N 119.160 119.160 118.811 0.349 RESID 104 (H): HA 3.030 3.030 4.184 -1.154 RESID 104 (H): C 175.460 175.460 177.618 -2.158 RESID 104 (H): CA 60.710 60.710 60.279 0.430 RESID 104 (H): CB 31.730 31.730 29.520 2.210 RESID 104 (H): H 8.800 8.800 7.885 0.915 RESID 105 (E): N 117.900 117.900 118.605 -0.705 RESID 105 (E): HA 3.440 3.440 4.062 -0.622 RESID 105 (E): C 177.990 177.990 178.451 -0.461 RESID 105 (E): CA 59.610 59.610 59.146 0.464 RESID 105 (E): CB 29.300 29.300 29.777 -0.477 RESID 105 (E): H 7.890 7.890 7.749 0.141 RESID 106 (K): N 117.260 117.260 119.753 -2.493 RESID 106 (K): HA 3.970 3.970 3.961 0.009 RESID 106 (K): C 179.570 179.570 178.833 0.737 RESID 106 (K): CA 58.710 58.710 58.911 -0.201 RESID 106 (K): CB 32.780 32.780 32.076 0.704 RESID 106 (K): H 6.870 6.870 7.332 -0.462 RESID 107 (L): N 123.180 123.180 121.183 1.997 RESID 107 (L): HA 3.450 3.450 4.008 -0.558 RESID 107 (L): C 177.170 177.170 178.463 -1.293 RESID 107 (L): CA 57.340 57.340 56.773 0.567 RESID 107 (L): CB 41.240 41.240 41.014 0.227 RESID 107 (L): H 8.020 8.020 8.551 -0.531 RESID 108 (R): N 120.070 120.070 118.956 1.114 RESID 108 (R): HA 3.410 3.410 3.777 -0.367 RESID 108 (R): C 178.460 178.460 178.664 -0.204 RESID 108 (R): CA 59.640 59.640 59.593 0.047 RESID 108 (R): CB 29.210 29.210 29.329 -0.119 RESID 108 (R): H 8.680 8.680 7.449 1.231 RESID 109 (D): N 119.480 119.480 119.135 0.345 RESID 109 (D): HA 4.310 4.310 4.324 -0.014 RESID 109 (D): C 178.900 178.900 178.460 0.440 RESID 109 (D): CA 57.140 57.140 57.271 -0.131 RESID 109 (D): CB 39.870 39.870 40.625 -0.755 RESID 109 (D): H 7.890 7.890 7.504 0.386 RESID 110 (L): N 122.740 122.740 120.681 2.059 RESID 110 (L): HA 4.100 4.100 3.956 0.144 RESID 110 (L): C 179.830 179.830 178.586 1.244 RESID 110 (L): CA 57.680 57.680 57.887 -0.207 RESID 110 (L): CB 41.290 41.290 41.907 -0.617 RESID 110 (L): H 7.650 7.650 7.242 0.408 RESID 111 (L): N 122.170 122.170 118.730 3.440 RESID 111 (L): HA 3.830 3.830 3.990 -0.160 RESID 111 (L): C 179.990 179.990 179.207 0.783 RESID 111 (L): CA 58.610 58.610 58.036 0.574 RESID 111 (L): CB 39.380 39.380 41.363 -1.983 RESID 111 (L): H 8.320 8.320 7.919 0.401 RESID 112 (I): N 122.490 122.490 117.220 5.270 RESID 112 (I): HA 3.970 3.970 3.745 0.225 RESID 112 (I): C 180.930 180.930 177.273 3.657 RESID 112 (I): CA 64.660 64.660 64.949 -0.289 RESID 112 (I): CB 37.320 37.320 37.800 -0.480 RESID 112 (I): H 8.790 8.790 8.174 0.616 RESID 113 (S): N 119.860 119.860 115.429 4.431 RESID 113 (S): HA 4.400 4.400 4.306 0.094 RESID 113 (S): C 174.520 174.520 175.722 -1.202 RESID 113 (S): CA 61.390 61.390 60.612 0.778 RESID 113 (S): CB 62.630 62.630 63.508 -0.878 RESID 113 (S): H 7.720 7.720 7.688 0.032 RESID 114 (M): N 121.890 121.890 116.270 5.620 RESID 114 (M): HA 4.530 4.530 4.684 -0.154 RESID 114 (M): C 173.850 173.850 175.563 -1.713 RESID 114 (M): CA 55.330 55.330 55.375 -0.045 RESID 114 (M): CB 34.040 34.040 33.832 0.208 RESID 114 (M): H 7.480 7.480 7.242 0.238 RESID 115 (E): N 114.160 114.160 116.608 -2.448 RESID 115 (E): HA 3.900 3.900 3.961 -0.061 RESID 115 (E): C 174.880 174.880 175.161 -0.281 RESID 115 (E): CA 57.270 57.270 57.008 0.262 RESID 115 (E): CB 26.510 26.510 27.425 -0.915 RESID 115 (E): H 8.110 8.110 7.930 0.180 RESID 116 (L): N 119.870 119.870 120.153 -0.283 RESID 116 (L): HA 4.660 4.660 4.485 0.175 RESID 116 (L): C 174.910 174.910 176.589 -1.679 RESID 116 (L): CA 53.100 53.100 53.466 -0.366 RESID 116 (L): CB 45.570 45.570 42.901 2.669 RESID 116 (L): H 7.970 7.970 8.129 -0.159 RESID 117 (A): N 123.730 123.730 127.479 -3.749 RESID 117 (A): HA 4.450 4.450 4.418 0.032 RESID 117 (A): C 174.870 174.870 176.471 -1.601 RESID 117 (A): CA 50.870 50.870 51.498 -0.628 RESID 117 (A): CB 20.700 20.700 20.326 0.374 RESID 117 (A): H 7.530 7.530 8.484 -0.954 RESID 118 (L): N 121.610 121.610 120.381 1.229 RESID 118 (L): HA 5.480 5.480 4.709 0.771 RESID 118 (L): C 175.560 175.560 176.825 -1.265 RESID 118 (L): CA 53.840 53.840 54.352 -0.512 RESID 118 (L): CB 43.490 43.490 42.666 0.824 RESID 118 (L): H 8.250 8.250 8.467 -0.217 RESID 119 (E): N 127.300 127.300 122.901 4.399 RESID 119 (E): HA 5.120 5.120 4.859 0.261 RESID 119 (E): C 171.510 171.510 174.587 -3.077 RESID 119 (E): CA 52.970 52.970 53.206 -0.236 RESID 119 (E): CB 32.870 32.870 31.590 1.280 RESID 119 (E): H 8.730 8.730 8.437 0.293 RESID 120 (P): HA 4.570 4.570 4.360 0.210 RESID 120 (P): C 176.420 176.420 175.691 0.729 RESID 120 (P): CA 61.760 61.760 62.300 -0.540 RESID 120 (P): CB 32.390 32.390 32.654 -0.264 RESID 121 (S): N 117.040 117.040 113.423 3.617 RESID 121 (S): HA 4.060 4.060 4.549 -0.489 RESID 121 (S): C 175.150 175.150 175.853 -0.703 RESID 121 (S): CA 59.230 59.230 56.957 2.273 RESID 121 (S): CB 62.970 62.970 64.317 -1.347 RESID 121 (S): H 8.690 8.690 7.957 0.733 RESID 122 (D): N 124.140 124.140 127.788 -3.648 RESID 122 (D): HA 4.370 4.370 4.487 -0.117 RESID 122 (D): C 176.240 176.240 176.055 0.185 RESID 122 (D): CA 57.100 57.100 56.540 0.560 RESID 122 (D): CB 40.190 40.190 40.780 -0.590 RESID 122 (D): H 8.830 8.830 8.770 0.060 RESID 123 (D): N 115.720 115.720 118.321 -2.601 RESID 123 (D): HA 4.620 4.620 4.775 -0.155 RESID 123 (D): C 174.850 174.850 175.125 -0.275 RESID 123 (D): CA 52.790 52.790 53.453 -0.663 RESID 123 (D): CB 40.270 40.270 40.450 -0.180 RESID 123 (D): H 8.210 8.210 7.663 0.547 RESID 124 (F): N 122.440 122.440 121.956 0.484 RESID 124 (F): HA 5.030 5.030 4.487 0.543 RESID 124 (F): C 174.040 174.040 174.638 -0.598 RESID 124 (F): CA 56.040 56.040 58.387 -2.347 RESID 124 (F): CB 42.170 42.170 39.539 2.631 RESID 124 (F): H 8.060 8.060 7.859 0.201 RESID 125 (N): N 126.850 126.850 124.317 2.533 RESID 125 (N): HA 4.740 4.740 4.676 0.064 RESID 125 (N): C 175.070 175.070 173.949 1.121 RESID 125 (N): CA 53.430 53.430 52.541 0.889 RESID 125 (N): CB 39.730 39.730 38.784 0.946 RESID 125 (N): H 7.700 7.700 8.552 -0.852 RESID 126 (D): N 120.330 120.330 117.815 2.515 RESID 126 (D): HA 4.130 4.130 3.985 0.145 RESID 126 (D): C 176.280 176.280 174.644 1.636 RESID 126 (D): CA 56.030 56.030 55.017 1.013 RESID 126 (D): CB 39.100 39.100 39.901 -0.801 RESID 126 (D): H 7.300 7.300 7.581 -0.281 RESID 127 (E): N 127.840 127.840 118.904 8.936 RESID 127 (E): HA 4.360 4.360 4.430 -0.070 RESID 127 (E): CA 55.470 55.470 53.909 1.561 RESID 127 (E): H 8.320 8.320 7.484 0.836 RESID 128 (P): HA 4.670 4.670 4.761 -0.091 RESID 128 (P): C 176.010 176.010 176.407 -0.397 RESID 128 (P): CA 63.630 63.630 62.735 0.895 RESID 128 (P): CB 31.940 31.940 32.440 -0.500 RESID 129 (V): N 122.940 122.940 118.503 4.437 RESID 129 (V): HA 3.990 3.990 4.070 -0.080 RESID 129 (V): C 173.650 173.650 175.041 -1.391 RESID 129 (V): CA 60.980 60.980 62.227 -1.247 RESID 129 (V): CB 32.130 32.130 32.661 -0.531 RESID 129 (V): H 7.990 7.990 7.908 0.082 RESID 130 (K): N 124.620 124.620 126.790 -2.170 RESID 130 (K): HA 4.510 4.510 4.541 -0.031 RESID 130 (K): C 174.900 174.900 176.538 -1.638 RESID 130 (K): CA 53.150 53.150 55.891 -2.741 RESID 130 (K): CB 34.510 34.510 32.471 2.039 RESID 130 (K): H 8.240 8.240 8.314 -0.074 RESID 131 (L): HA 3.800 3.800 4.375 -0.575 RESID 131 (L): C 178.400 178.400 177.636 0.764 RESID 131 (L): CA 56.050 56.050 56.038 0.011 RESID 131 (L): CB 40.800 40.800 42.444 -1.644 RESID 132 (S): N 115.550 115.550 114.649 0.901 RESID 132 (S): HA 4.610 4.610 4.415 0.195 RESID 132 (S): C 172.970 172.970 173.590 -0.620 RESID 132 (S): CA 58.620 58.620 58.242 0.377 RESID 132 (S): CB 63.310 63.310 61.939 1.371 RESID 132 (S): H 9.070 9.070 8.134 0.936 N HA C CA CB H RESID 3 (L): 3.822 0.174 -1.301 0.274 -0.851 0.450 RESID 4 (P): ----- 0.045 ----- 0.987 0.205 ----- RESID 5 (S): ----- 0.210 -0.114 0.441 -0.187 ----- RESID 6 (G): 3.963 ----- -0.416 -0.662 ----- 1.006 RESID 7 (H): -1.462 -0.269 ----- 3.086 0.806 -0.752 RESID 8 (P): ----- 0.209 1.200 -0.493 -1.258 ----- RESID 9 (K): 0.835 -0.079 -0.653 0.379 ----- 0.262 RESID 10 (S): -2.107 -0.120 0.341 -0.709 ----- 0.731 RESID 11 (R): 1.361 0.017 -0.570 -0.631 0.326 -1.326 RESID 12 (L): 0.935 -0.371 -0.832 -1.701 -2.442 -0.133 RESID 13 (I): -1.877 -0.037 0.306 0.029 -0.355 -0.307 RESID 14 (K): 3.437 0.027 1.012 2.083 0.333 -0.048 RESID 15 (K): 0.325 0.149 0.290 -0.335 -0.375 0.574 RESID 16 (F): -0.676 0.473 2.795 -3.968 0.469 0.530 RESID 17 (T): 3.989 0.315 -0.626 0.840 0.860 1.224 RESID 18 (A): -0.980 0.118 0.205 -0.356 -0.100 -0.642 RESID 19 (L): -0.283 -0.060 0.264 2.509 0.415 -0.424 RESID 20 (G): -3.981 ----- ----- -1.008 ----- 0.265 RESID 21 (P): ----- 0.241 -1.645 0.608 -3.613 ----- RESID 22 (Y): 3.037 0.821 -0.321 -1.673 3.052 -0.939 RESID 23 (I): -4.283 0.017 -2.348 0.871 -0.131 0.246 RESID 24 (R): -1.523 ----- 1.331 -3.968 ----- -0.663 RESID 25 (E): 3.264 -0.479 1.064 5.065 -0.860 1.344 RESID 26 (G): 2.943 ----- 1.106 0.041 ----- 0.076 RESID 27 (Q): -1.262 -0.339 0.323 0.089 0.770 -0.795 RESID 28 (C): 1.002 -0.001 -1.616 1.112 -1.760 -0.197 RESID 29 (E): 3.568 0.509 -1.827 -1.663 -0.307 -0.434 RESID 31 (N): ----- -0.141 ----- 1.519 -1.336 ----- RESID 32 (R): ----- 1.359 ----- 0.147 1.882 ----- RESID 34 (F): ----- 0.345 -2.363 0.993 0.800 ----- RESID 35 (F): 5.633 0.182 -1.402 -2.790 0.861 -0.405 RESID 36 (D): -4.578 -0.866 ----- 0.401 -0.471 0.679 RESID 37 (C): ----- -0.888 -0.485 0.148 -3.053 ----- RESID 38 (L): 4.751 -0.580 -1.061 -0.726 -4.664 -0.271 RESID 39 (A): -2.786 -0.066 1.298 1.747 0.754 -0.697 RESID 40 (V): 1.651 0.113 -0.308 0.653 0.184 0.520 RESID 41 (C): ----- -0.972 -1.505 0.852 -2.018 ----- RESID 42 (V): 7.692 -0.374 0.023 -0.188 0.060 0.221 RESID 43 (N): 3.731 -0.010 1.716 0.141 0.241 -0.422 RESID 44 (V): 8.169 -0.258 0.213 -0.212 -1.232 0.092 RESID 45 (K): 2.672 -0.116 ----- 1.492 0.179 -0.140 RESID 46 (P): ----- -0.058 -1.393 0.685 -0.237 ----- RESID 47 (A): 3.990 0.064 -0.982 0.269 -1.445 0.038 RESID 48 (P): ----- -0.507 0.918 1.610 -0.116 ----- RESID 49 (E): -0.045 0.171 -0.800 -0.435 -0.714 0.720 RESID 50 (K): 2.294 0.221 -1.971 -0.799 0.167 1.152 RESID 51 (R): -1.236 0.365 -0.722 -0.441 1.405 -0.309 RESID 52 (E): -2.735 0.174 0.277 0.323 ----- 0.533 RESID 53 (F): -0.785 0.527 0.461 1.403 1.909 1.012 RESID 54 (W): 2.349 1.216 1.562 -0.610 1.615 0.531 RESID 55 (G): 2.186 ----- ----- 3.723 ----- 1.315 RESID 57 (W): ----- 0.679 ----- -0.589 ----- ----- RESID 58 (M): -2.654 -0.359 ----- 1.193 0.793 1.179 RESID 59 (E): ----- 0.694 0.608 -0.186 ----- ----- RESID 60 (L): 6.896 1.276 1.797 -0.750 2.435 1.378 RESID 61 (E): 3.126 0.706 -0.399 0.092 -0.056 0.541 RESID 62 (A): 0.778 -0.442 -0.937 -0.009 1.934 0.385 RESID 63 (Q): -0.433 0.467 -0.906 -0.892 -0.454 0.248 RESID 64 (E): 1.168 -0.539 0.338 2.299 -0.353 0.115 RESID 65 (K): 1.955 0.244 1.584 -0.973 0.762 0.632 RESID 66 (R): -2.510 0.753 -0.651 -1.981 -1.240 0.007 RESID 67 (F): 2.496 0.879 1.603 -0.992 -2.165 0.873 RESID 68 (T): -3.048 1.799 2.871 -1.251 0.097 1.052 RESID 69 (Y): -6.218 1.465 -0.318 -1.701 1.806 -0.317 RESID 70 (R): -2.978 1.262 0.684 0.776 -0.770 -0.187 RESID 71 (Y): -2.264 ----- ----- -0.886 ----- 0.977 RESID 72 (Q): ----- 0.164 ----- 0.313 -1.544 ----- RESID 73 (F): ----- 0.612 1.390 -1.723 -1.628 ----- RESID 74 (G): -0.827 ----- ----- 4.196 ----- 1.104 RESID 75 (L): ----- 0.418 -0.415 0.068 1.035 ----- RESID 76 (F): 12.749 -0.388 -0.055 1.143 ----- 1.884 RESID 77 (D): 3.513 -0.366 0.737 0.343 -1.602 -0.521 RESID 78 (K): -3.037 0.012 -0.092 -1.377 -1.039 0.297 RESID 79 (E): 5.163 -0.030 -0.350 0.005 0.304 0.117 RESID 80 (G): 0.035 ----- -0.826 -0.152 ----- -0.045 RESID 81 (N): 1.270 0.076 -1.559 -0.845 0.909 -0.154 RESID 82 (W): 2.066 0.665 2.416 0.457 ----- 0.225 RESID 83 (T): -3.485 0.390 0.069 -0.907 1.376 1.016 RESID 84 (V): 1.564 0.525 0.301 1.845 0.513 0.725 RESID 85 (V): -4.377 0.410 ----- -1.125 -0.075 -0.753 RESID 86 (P): ----- -0.215 -0.153 0.537 -0.320 ----- RESID 87 (I): 1.740 1.023 0.156 -0.005 1.874 0.382 RESID 88 (N): -6.856 -0.383 ----- -0.315 -1.977 0.370 RESID 90 (T): ----- -0.049 0.042 -0.159 -0.535 ----- RESID 91 (E): 1.496 0.076 1.103 0.430 0.157 0.733 RESID 92 (V): 0.040 -0.159 -0.792 0.192 -0.497 -0.573 RESID 93 (V): -0.591 0.049 0.920 1.233 0.046 0.231 RESID 94 (E): 0.111 0.101 0.520 0.369 0.424 0.331 RESID 95 (R): -0.213 0.127 0.745 -0.751 -0.074 -0.554 RESID 96 (L): 3.796 -0.621 -2.048 1.571 -1.363 0.995 RESID 97 (E): -0.432 -0.337 -1.515 1.501 -0.965 0.257 RESID 98 (Y): -1.182 -0.270 1.769 0.547 -0.159 0.413 RESID 99 (T): -4.522 0.169 1.374 -1.165 0.918 -0.023 RESID 100 (L): 7.878 -1.260 -0.698 -0.057 -0.065 0.564 RESID 101 (R): -1.174 -0.455 0.284 1.684 -0.483 0.916 RESID 102 (E): 1.083 -0.082 -0.373 0.046 1.691 0.076 RESID 103 (F): -1.226 -0.146 -1.684 -1.162 -0.141 -0.075 RESID 104 (H): 0.349 -1.154 -2.158 0.430 2.210 0.915 RESID 105 (E): -0.705 -0.622 -0.461 0.464 -0.477 0.141 RESID 106 (K): -2.493 0.009 0.737 -0.201 0.704 -0.462 RESID 107 (L): 1.997 -0.558 -1.293 0.567 0.227 -0.531 RESID 108 (R): 1.114 -0.367 -0.204 0.047 -0.119 1.231 RESID 109 (D): 0.345 -0.014 0.440 -0.131 -0.755 0.386 RESID 110 (L): 2.059 0.144 1.244 -0.207 -0.617 0.408 RESID 111 (L): 3.440 -0.160 0.783 0.574 -1.983 0.401 RESID 112 (I): 5.270 0.225 3.657 -0.289 -0.480 0.616 RESID 113 (S): 4.431 0.094 -1.202 0.778 -0.878 0.032 RESID 114 (M): 5.620 -0.154 -1.713 -0.045 0.208 0.238 RESID 115 (E): -2.448 -0.061 -0.281 0.262 -0.915 0.180 RESID 116 (L): -0.283 0.175 -1.679 -0.366 2.669 -0.159 RESID 117 (A): -3.749 0.032 -1.601 -0.628 0.374 -0.954 RESID 118 (L): 1.229 0.771 -1.265 -0.512 0.824 -0.217 RESID 119 (E): 4.399 0.261 -3.077 -0.236 1.280 0.293 RESID 120 (P): ----- 0.210 0.729 -0.540 -0.264 ----- RESID 121 (S): 3.617 -0.489 -0.703 2.273 -1.347 0.733 RESID 122 (D): -3.648 -0.117 0.185 0.560 -0.590 0.060 RESID 123 (D): -2.601 -0.155 -0.275 -0.663 -0.180 0.547 RESID 124 (F): 0.484 0.543 -0.598 -2.347 2.631 0.201 RESID 125 (N): 2.533 0.064 1.121 0.889 0.946 -0.852 RESID 126 (D): 2.515 0.145 1.636 1.013 -0.801 -0.281 RESID 127 (E): 8.936 -0.070 ----- 1.561 ----- 0.836 RESID 128 (P): ----- -0.091 -0.397 0.895 -0.500 ----- RESID 129 (V): 4.437 -0.080 -1.391 -1.247 -0.531 0.082 RESID 130 (K): -2.170 -0.031 -1.638 -2.741 2.039 -0.074 RESID 131 (L): ----- -0.575 0.764 0.011 -1.644 ----- RESID 132 (S): 0.901 0.195 -0.620 0.377 1.371 0.936 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 106 Average Difference: -0.913 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 131 Average Difference: -0.086 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 111 Average Difference: 0.098 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 127 Average Difference: -0.100 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 111 Average Difference: 0.065 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 106 Average Difference: -0.230 +/- 0.611 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 114.982 3.298 RESID 2 (T): HA 4.550 4.550 4.476 0.074 RESID 2 (T): C 174.150 174.150 174.988 -0.838 RESID 2 (T): CA 61.600 61.600 61.542 0.058 RESID 2 (T): CB 69.970 69.970 70.315 -0.345 RESID 2 (T): H 8.470 8.470 7.643 0.827 RESID 3 (L): N 125.130 125.130 121.490 3.640 RESID 3 (L): HA 4.660 4.660 4.597 0.063 RESID 3 (L): C 176.690 176.690 178.182 -1.492 RESID 3 (L): CA 53.540 53.540 53.330 0.210 RESID 3 (L): CB 40.050 40.050 41.030 -0.980 RESID 3 (L): H 8.580 8.580 8.181 0.399 RESID 4 (P): HA 4.360 4.360 4.329 0.031 RESID 4 (P): CA 65.470 65.470 64.747 0.723 RESID 4 (P): CB 31.890 31.890 31.737 0.153 RESID 5 (S): HA 4.580 4.580 4.353 0.227 RESID 5 (S): C 175.510 175.510 175.518 -0.008 RESID 5 (S): CA 59.410 59.410 58.422 0.988 RESID 5 (S): CB 63.110 63.110 63.375 -0.265 RESID 6 (G): N 112.010 112.010 109.271 2.739 RESID 6 (G): C 173.300 173.300 174.492 -1.192 RESID 6 (G): CA 44.530 44.530 45.032 -0.502 RESID 6 (G): H 8.620 8.620 7.654 0.966 RESID 7 (H): N 119.440 119.440 120.623 -1.183 RESID 7 (H): HA 4.680 4.680 4.992 -0.312 RESID 7 (H): CA 56.340 56.340 53.545 2.795 RESID 7 (H): CB 31.030 31.030 30.756 0.274 RESID 7 (H): H 7.170 7.170 7.894 -0.724 RESID 8 (P): HA 4.790 4.790 4.519 0.271 RESID 8 (P): C 178.140 178.140 177.124 1.016 RESID 8 (P): CA 62.850 62.850 63.016 -0.166 RESID 8 (P): CB 31.980 31.980 32.900 -0.920 RESID 9 (K): N 127.570 127.570 127.410 0.160 RESID 9 (K): HA 4.170 4.170 4.135 0.035 RESID 9 (K): C 178.050 178.050 178.663 -0.613 RESID 9 (K): CA 60.830 60.830 60.835 -0.005 RESID 9 (K): H 9.000 9.000 8.837 0.163 RESID 10 (S): N 113.610 113.610 114.649 -1.039 RESID 10 (S): HA 4.120 4.120 4.281 -0.161 RESID 10 (S): C 176.750 176.750 176.495 0.255 RESID 10 (S): CA 61.050 61.050 61.616 -0.566 RESID 10 (S): H 9.170 9.170 8.371 0.799 RESID 11 (R): N 122.220 122.220 121.174 1.046 RESID 11 (R): HA 4.150 4.150 4.121 0.029 RESID 11 (R): C 177.890 177.890 178.384 -0.494 RESID 11 (R): CA 58.280 58.280 58.851 -0.571 RESID 11 (R): CB 30.010 30.010 29.613 0.397 RESID 11 (R): H 7.100 7.100 8.464 -1.364 RESID 12 (L): N 121.360 121.360 120.988 0.372 RESID 12 (L): HA 3.570 3.570 3.780 -0.210 RESID 12 (L): C 177.890 177.890 178.782 -0.892 RESID 12 (L): CA 56.000 56.000 57.971 -1.971 RESID 12 (L): CB 39.440 39.440 41.140 -1.700 RESID 12 (L): H 7.220 7.220 7.753 -0.533 RESID 13 (I): N 118.920 118.920 120.206 -1.286 RESID 13 (I): HA 3.770 3.770 3.913 -0.143 RESID 13 (I): C 179.060 179.060 178.714 0.346 RESID 13 (I): CA 65.130 65.130 64.664 0.466 RESID 13 (I): CB 36.430 36.430 36.847 -0.417 RESID 13 (I): H 8.590 8.590 8.359 0.231 RESID 14 (K): N 121.950 121.950 119.443 2.507 RESID 14 (K): HA 4.130 4.130 4.104 0.026 RESID 14 (K): C 179.810 179.810 179.092 0.718 RESID 14 (K): CA 60.060 60.060 58.728 1.332 RESID 14 (K): CB 32.080 32.080 32.053 0.027 RESID 14 (K): H 7.730 7.730 8.090 -0.360 RESID 15 (K): N 119.750 119.750 118.754 0.996 RESID 15 (K): HA 4.120 4.120 3.988 0.132 RESID 15 (K): C 179.700 179.700 179.338 0.362 RESID 15 (K): CA 58.730 58.730 59.203 -0.473 RESID 15 (K): CB 31.950 31.950 32.429 -0.479 RESID 15 (K): H 7.800 7.800 7.922 -0.122 RESID 16 (F): N 117.660 117.660 119.038 -1.378 RESID 16 (F): HA 4.760 4.760 4.224 0.536 RESID 16 (F): C 180.960 180.960 178.026 2.934 RESID 16 (F): CA 56.640 56.640 60.124 -3.484 RESID 16 (F): CB 38.800 38.800 38.183 0.617 RESID 16 (F): H 9.130 9.130 8.482 0.648 RESID 17 (T): N 120.130 120.130 115.878 4.252 RESID 17 (T): HA 4.370 4.370 3.886 0.484 RESID 17 (T): C 175.550 175.550 176.106 -0.556 RESID 17 (T): CA 66.840 66.840 66.172 0.668 RESID 17 (T): CB 68.920 68.920 68.221 0.699 RESID 17 (T): H 8.940 8.940 7.777 1.163 RESID 18 (A): N 122.170 122.170 122.786 -0.616 RESID 18 (A): HA 4.380 4.380 4.191 0.189 RESID 18 (A): C 178.110 178.110 177.786 0.324 RESID 18 (A): CA 53.390 53.390 53.210 0.180 RESID 18 (A): CB 18.300 18.300 18.453 -0.153 RESID 18 (A): H 7.310 7.310 7.642 -0.332 RESID 19 (L): N 116.080 116.080 116.778 -0.698 RESID 19 (L): HA 4.370 4.370 4.332 0.038 RESID 19 (L): C 176.620 176.620 176.099 0.521 RESID 19 (L): CA 56.630 56.630 54.097 2.533 RESID 19 (L): CB 42.420 42.420 42.029 0.391 RESID 19 (L): H 7.580 7.580 7.763 -0.183 RESID 20 (G): N 103.280 103.280 106.970 -3.690 RESID 20 (G): CA 44.060 44.060 44.908 -0.848 RESID 20 (G): H 7.650 7.650 7.246 0.404 RESID 21 (P): HA 4.870 4.870 4.324 0.546 RESID 21 (P): C 174.850 174.850 176.215 -1.365 RESID 21 (P): CA 63.140 63.140 62.334 0.806 RESID 21 (P): CB 28.900 28.900 32.297 -3.397 RESID 22 (Y): N 120.690 120.690 117.194 3.496 RESID 22 (Y): HA 5.180 5.180 4.240 0.940 RESID 22 (Y): C 176.340 176.340 176.678 -0.338 RESID 22 (Y): CA 57.780 57.780 59.326 -1.546 RESID 22 (Y): CB 41.500 41.500 37.932 3.567 RESID 22 (Y): H 7.680 7.680 8.257 -0.577 RESID 23 (I): N 119.130 119.130 123.661 -4.531 RESID 23 (I): HA 4.120 4.120 4.029 0.091 RESID 23 (I): C 174.210 174.210 176.245 -2.035 RESID 23 (I): CA 61.830 61.830 61.152 0.678 RESID 23 (I): CB 38.500 38.500 38.276 0.224 RESID 23 (I): H 8.860 8.860 8.559 0.301 RESID 24 (R): N 126.540 126.540 128.632 -2.092 RESID 24 (R): C 177.290 177.290 175.750 1.540 RESID 24 (R): CA 52.090 52.090 55.949 -3.859 RESID 24 (R): H 8.100 8.100 8.684 -0.584 RESID 25 (E): N 126.990 126.990 125.745 1.245 RESID 25 (E): HA 4.100 4.100 4.594 -0.494 RESID 25 (E): C 176.780 176.780 176.304 0.476 RESID 25 (E): CA 60.860 60.860 55.380 5.480 RESID 25 (E): CB 29.650 29.650 30.649 -0.999 RESID 25 (E): H 9.400 9.400 7.807 1.593 RESID 26 (G): N 109.830 109.830 108.222 1.608 RESID 26 (G): C 174.380 174.380 173.327 1.053 RESID 26 (G): CA 45.520 45.520 45.476 0.044 RESID 26 (G): H 8.070 8.070 8.530 -0.460 RESID 27 (Q): N 117.670 117.670 121.821 -4.151 RESID 27 (Q): HA 4.310 4.310 4.504 -0.194 RESID 27 (Q): C 175.350 175.350 176.587 -1.237 RESID 27 (Q): CA 55.320 55.320 54.496 0.824 RESID 27 (Q): CB 29.340 29.340 31.911 -2.571 RESID 27 (Q): H 7.690 7.690 7.936 -0.246 RESID 28 (C): N 119.770 119.770 122.385 -2.615 RESID 28 (C): HA 4.540 4.540 4.230 0.310 RESID 28 (C): C 173.480 173.480 174.569 -1.089 RESID 28 (C): CA 58.810 58.810 60.981 -2.171 RESID 28 (C): CB 27.070 27.070 28.230 -1.160 RESID 28 (C): H 7.510 7.510 8.569 -1.059 RESID 29 (E): N 124.370 124.370 119.193 5.177 RESID 29 (E): HA 4.540 4.540 4.509 0.031 RESID 29 (E): C 174.810 174.810 174.432 0.378 RESID 29 (E): CA 55.560 55.560 55.638 -0.078 RESID 29 (E): CB 30.030 30.030 28.587 1.444 RESID 29 (E): H 7.840 7.840 7.979 -0.139 RESID 31 (N): HA 4.580 4.580 4.726 -0.146 RESID 31 (N): CA 53.450 53.450 53.344 0.106 RESID 31 (N): CB 39.200 39.200 39.726 -0.526 RESID 32 (R): HA 5.510 5.510 5.146 0.364 RESID 32 (R): CA 55.050 55.050 54.762 0.288 RESID 32 (R): CB 33.480 33.480 34.096 -0.616 RESID 34 (F): HA 5.240 5.240 5.005 0.235 RESID 34 (F): C 172.210 172.210 173.459 -1.249 RESID 34 (F): CA 57.690 57.690 55.468 2.222 RESID 34 (F): CB 44.100 44.100 40.798 3.302 RESID 35 (F): N 125.800 125.800 121.521 4.279 RESID 35 (F): HA 5.170 5.170 4.754 0.416 RESID 35 (F): C 173.110 173.110 174.611 -1.501 RESID 35 (F): CA 54.860 54.860 55.165 -0.305 RESID 35 (F): CB 43.250 43.250 41.117 2.132 RESID 35 (F): H 8.660 8.660 7.884 0.776 RESID 36 (D): N 120.960 120.960 124.279 -3.319 RESID 36 (D): HA 4.580 4.580 4.831 -0.251 RESID 36 (D): CA 54.160 54.160 53.397 0.763 RESID 36 (D): CB 41.030 41.030 41.295 -0.265 RESID 36 (D): H 9.370 9.370 8.553 0.817 RESID 37 (C): HA 3.990 3.990 4.502 -0.512 RESID 37 (C): C 173.460 173.460 173.214 0.246 RESID 37 (C): CA 57.610 57.610 57.211 0.399 RESID 37 (C): CB 27.170 27.170 29.832 -2.662 RESID 38 (L): N 131.890 131.890 127.223 4.667 RESID 38 (L): HA 4.210 4.210 4.834 -0.624 RESID 38 (L): C 175.570 175.570 176.703 -1.133 RESID 38 (L): CA 53.530 53.530 54.827 -1.296 RESID 38 (L): CB 37.270 37.270 42.365 -5.095 RESID 38 (L): H 8.430 8.430 8.541 -0.111 RESID 39 (A): N 127.100 127.100 130.819 -3.719 RESID 39 (A): HA 4.340 4.340 4.661 -0.321 RESID 39 (A): C 178.500 178.500 177.000 1.500 RESID 39 (A): CA 55.380 55.380 52.784 2.596 RESID 39 (A): CB 21.110 21.110 20.683 0.427 RESID 39 (A): H 7.960 7.960 9.003 -1.043 RESID 40 (V): N 116.260 116.260 117.403 -1.143 RESID 40 (V): HA 4.620 4.620 4.480 0.140 RESID 40 (V): C 173.990 173.990 174.905 -0.915 RESID 40 (V): CA 60.940 60.940 60.166 0.774 RESID 40 (V): CB 36.480 36.480 35.892 0.588 RESID 40 (V): H 8.590 8.590 8.008 0.582 RESID 41 (C): HA 3.880 3.880 4.462 -0.582 RESID 41 (C): C 174.640 174.640 176.095 -1.455 RESID 41 (C): CA 59.280 59.280 59.100 0.180 RESID 41 (C): CB 26.700 26.700 27.803 -1.103 RESID 42 (V): N 131.320 131.320 121.830 9.490 RESID 42 (V): HA 3.480 3.480 3.697 -0.217 RESID 42 (V): C 176.270 176.270 176.092 0.178 RESID 42 (V): CA 65.390 65.390 63.678 1.712 RESID 42 (V): CB 31.840 31.840 31.448 0.392 RESID 42 (V): H 8.610 8.610 8.273 0.337 RESID 43 (N): N 116.070 116.070 116.531 -0.461 RESID 43 (N): HA 4.790 4.790 4.537 0.253 RESID 43 (N): C 175.160 175.160 173.622 1.538 RESID 43 (N): CA 52.690 52.690 54.096 -1.406 RESID 43 (N): CB 39.940 39.940 37.942 1.998 RESID 43 (N): H 7.280 7.280 8.254 -0.974 RESID 44 (V): N 121.350 121.350 122.603 -1.253 RESID 44 (V): HA 4.120 4.120 4.370 -0.250 RESID 44 (V): C 175.460 175.460 175.227 0.233 RESID 44 (V): CA 61.930 61.930 60.194 1.736 RESID 44 (V): CB 31.630 31.630 35.272 -3.642 RESID 44 (V): H 8.520 8.520 8.159 0.361 RESID 45 (K): N 123.190 123.190 120.923 2.267 RESID 45 (K): HA 4.210 4.210 4.199 0.011 RESID 45 (K): CA 59.080 59.080 58.196 0.884 RESID 45 (K): CB 30.500 30.500 31.140 -0.640 RESID 45 (K): H 8.100 8.100 8.517 -0.417 RESID 46 (P): HA 4.370 4.370 4.441 -0.071 RESID 46 (P): C 174.380 174.380 175.822 -1.442 RESID 46 (P): CA 63.060 63.060 62.481 0.579 RESID 46 (P): CB 31.660 31.660 32.213 -0.553 RESID 47 (A): N 124.500 124.500 124.031 0.469 RESID 47 (A): HA 4.470 4.470 4.279 0.191 RESID 47 (A): C 176.130 176.130 178.222 -2.092 RESID 47 (A): CA 50.740 50.740 51.790 -1.050 RESID 47 (A): CB 17.300 17.300 18.491 -1.191 RESID 47 (A): H 8.300 8.300 8.413 -0.113 RESID 48 (P): HA 3.810 3.810 4.398 -0.588 RESID 48 (P): C 178.270 178.270 178.320 -0.050 RESID 48 (P): CA 66.150 66.150 64.953 1.197 RESID 48 (P): CB 31.990 31.990 32.065 -0.075 RESID 49 (E): N 116.300 116.300 118.171 -1.871 RESID 49 (E): HA 4.290 4.290 4.221 0.069 RESID 49 (E): C 176.550 176.550 177.197 -0.647 RESID 49 (E): CA 58.120 58.120 58.581 -0.461 RESID 49 (E): CB 28.290 28.290 28.526 -0.236 RESID 49 (E): H 9.390 9.390 9.186 0.204 RESID 50 (K): N 120.030 120.030 117.010 3.020 RESID 50 (K): HA 4.460 4.460 4.349 0.111 RESID 50 (K): C 175.070 175.070 176.100 -1.030 RESID 50 (K): CA 54.670 54.670 55.738 -1.068 RESID 50 (K): CB 33.170 33.170 33.620 -0.451 RESID 50 (K): H 8.350 8.350 7.490 0.860 RESID 51 (R): N 119.720 119.720 120.388 -0.668 RESID 51 (R): HA 4.300 4.300 4.371 -0.071 RESID 51 (R): C 174.530 174.530 174.135 0.395 RESID 51 (R): CA 56.690 56.690 54.911 1.779 RESID 51 (R): CB 32.000 32.000 32.812 -0.812 RESID 51 (R): H 7.220 7.220 7.400 -0.180 RESID 52 (E): N 119.700 119.700 118.783 0.917 RESID 52 (E): HA 4.690 4.690 3.767 0.923 RESID 52 (E): C 175.260 175.260 175.406 -0.146 RESID 52 (E): CA 54.730 54.730 56.193 -1.463 RESID 52 (E): H 8.690 8.690 8.142 0.548 RESID 53 (F): N 116.950 116.950 117.187 -0.237 RESID 53 (F): HA 5.160 5.160 4.610 0.550 RESID 53 (F): C 174.970 174.970 175.087 -0.117 RESID 53 (F): CA 56.960 56.960 55.770 1.190 RESID 53 (F): CB 44.210 44.210 41.702 2.508 RESID 53 (F): H 8.590 8.590 7.423 1.167 RESID 54 (W): N 123.100 123.100 119.497 3.603 RESID 54 (W): HA 5.900 5.900 4.785 1.115 RESID 54 (W): C 177.820 177.820 176.098 1.722 RESID 54 (W): CA 56.240 56.240 57.383 -1.143 RESID 54 (W): CB 31.870 31.870 30.913 0.957 RESID 54 (W): H 9.520 9.520 8.834 0.686 RESID 55 (G): N 110.840 110.840 110.691 0.149 RESID 55 (G): CA 47.240 47.240 45.166 2.074 RESID 55 (G): H 9.550 9.550 8.402 1.148 RESID 57 (W): HA 5.210 5.210 5.623 -0.413 RESID 57 (W): CA 57.700 57.700 54.378 3.322 RESID 58 (M): N 122.630 122.630 124.974 -2.344 RESID 58 (M): HA 4.370 4.370 4.843 -0.473 RESID 58 (M): CA 55.230 55.230 54.236 0.994 RESID 58 (M): CB 35.910 35.910 33.982 1.928 RESID 58 (M): H 9.680 9.680 8.466 1.214 RESID 59 (E): HA 5.430 5.430 4.958 0.472 RESID 59 (E): C 175.570 175.570 175.265 0.305 RESID 59 (E): CA 54.260 54.260 54.664 -0.404 RESID 60 (L): N 126.920 126.920 119.610 7.310 RESID 60 (L): HA 6.060 6.060 4.813 1.247 RESID 60 (L): C 176.470 176.470 175.256 1.214 RESID 60 (L): CA 52.610 52.610 52.642 -0.032 RESID 60 (L): CB 47.480 47.480 45.064 2.416 RESID 60 (L): H 9.610 9.610 7.907 1.703 RESID 61 (E): N 123.560 123.560 120.555 3.005 RESID 61 (E): HA 5.180 5.180 4.557 0.623 RESID 61 (E): C 174.930 174.930 175.409 -0.479 RESID 61 (E): CA 55.050 55.050 54.469 0.580 RESID 61 (E): CB 32.200 32.200 32.381 -0.181 RESID 61 (E): H 9.070 9.070 8.418 0.652 RESID 62 (A): N 129.830 129.830 129.280 0.550 RESID 62 (A): HA 3.120 3.120 2.873 0.247 RESID 62 (A): C 175.760 175.760 176.963 -1.203 RESID 62 (A): CA 52.680 52.680 52.627 0.053 RESID 62 (A): CB 21.330 21.330 18.731 2.599 RESID 62 (A): H 9.030 9.030 8.458 0.572 RESID 63 (Q): N 122.550 122.550 123.638 -1.088 RESID 63 (Q): HA 4.750 4.750 4.169 0.581 RESID 63 (Q): C 175.470 175.470 176.834 -1.364 RESID 63 (Q): CA 53.940 53.940 55.084 -1.144 RESID 63 (Q): CB 29.650 29.650 29.733 -0.083 RESID 63 (Q): H 8.170 8.170 7.907 0.263 RESID 64 (E): N 120.760 120.760 119.288 1.472 RESID 64 (E): HA 3.550 3.550 3.974 -0.424 RESID 64 (E): C 176.740 176.740 176.653 0.087 RESID 64 (E): CA 61.340 61.340 59.477 1.863 RESID 64 (E): CB 29.620 29.620 29.859 -0.239 RESID 64 (E): H 8.730 8.730 8.536 0.194 RESID 65 (K): N 112.820 112.820 113.378 -0.558 RESID 65 (K): HA 4.630 4.630 4.359 0.271 RESID 65 (K): C 175.960 175.960 174.752 1.208 RESID 65 (K): CA 54.790 54.790 56.048 -1.258 RESID 65 (K): CB 33.300 33.300 32.700 0.600 RESID 65 (K): H 8.750 8.750 7.955 0.795 RESID 66 (R): N 115.100 115.100 116.567 -1.467 RESID 66 (R): HA 5.300 5.300 4.666 0.634 RESID 66 (R): C 172.980 172.980 173.429 -0.449 RESID 66 (R): CA 53.530 53.530 55.052 -1.522 RESID 66 (R): CB 33.000 33.000 32.479 0.521 RESID 66 (R): H 7.520 7.520 7.585 -0.065 RESID 67 (F): N 119.960 119.960 117.202 2.758 RESID 67 (F): HA 5.740 5.740 4.945 0.795 RESID 67 (F): C 176.040 176.040 174.980 1.060 RESID 67 (F): CA 56.120 56.120 57.287 -1.167 RESID 67 (F): CB 41.950 41.950 43.924 -1.974 RESID 67 (F): H 9.220 9.220 8.611 0.609 RESID 68 (T): N 111.030 111.030 116.131 -5.101 RESID 68 (T): HA 6.310 6.310 4.726 1.584 RESID 68 (T): C 175.340 175.340 172.567 2.773 RESID 68 (T): CA 57.990 57.990 60.353 -2.363 RESID 68 (T): CB 70.260 70.260 70.656 -0.396 RESID 68 (T): H 9.200 9.200 8.114 1.086 RESID 69 (Y): N 115.700 115.700 124.469 -8.769 RESID 69 (Y): HA 6.090 6.090 4.663 1.427 RESID 69 (Y): C 173.310 173.310 173.624 -0.314 RESID 69 (Y): CA 55.500 55.500 57.208 -1.708 RESID 69 (Y): CB 44.600 44.600 42.117 2.483 RESID 69 (Y): H 8.190 8.190 8.482 -0.292 RESID 70 (R): N 115.070 115.070 118.279 -3.209 RESID 70 (R): HA 5.510 5.510 4.285 1.225 RESID 70 (R): C 175.220 175.220 174.078 1.142 RESID 70 (R): CA 55.150 55.150 54.632 0.518 RESID 70 (R): CB 32.780 32.780 33.786 -1.006 RESID 70 (R): H 8.160 8.160 8.193 -0.033 RESID 71 (Y): N 118.750 118.750 120.572 -1.822 RESID 71 (Y): CA 56.120 56.120 57.079 -0.959 RESID 71 (Y): H 9.220 9.220 8.464 0.756 RESID 72 (Q): HA 4.420 4.420 4.557 -0.137 RESID 72 (Q): CA 54.850 54.850 54.426 0.424 RESID 72 (Q): CB 30.990 30.990 31.580 -0.590 RESID 73 (F): HA 5.830 5.830 4.620 1.210 RESID 73 (F): C 177.280 177.280 175.940 1.340 RESID 73 (F): CA 53.680 53.680 57.346 -3.666 RESID 73 (F): CB 39.800 39.800 40.311 -0.511 RESID 74 (G): N 108.520 108.520 108.287 0.233 RESID 74 (G): CA 47.480 47.480 45.681 1.799 RESID 74 (G): H 9.350 9.350 8.219 1.131 RESID 75 (L): HA 5.370 5.370 5.254 0.116 RESID 75 (L): C 174.270 174.270 174.783 -0.513 RESID 75 (L): CA 53.790 53.790 54.533 -0.743 RESID 75 (L): CB 46.860 46.860 46.396 0.464 RESID 76 (F): N 135.230 135.230 126.118 9.112 RESID 76 (F): HA 4.340 4.340 5.048 -0.708 RESID 76 (F): C 174.690 174.690 173.767 0.923 RESID 76 (F): CA 56.900 56.900 55.496 1.404 RESID 76 (F): H 9.840 9.840 8.614 1.226 RESID 77 (D): N 125.580 125.580 124.485 1.095 RESID 77 (D): HA 4.330 4.330 4.469 -0.139 RESID 77 (D): C 178.310 178.310 175.733 2.577 RESID 77 (D): CA 52.750 52.750 52.356 0.394 RESID 77 (D): CB 42.460 42.460 42.723 -0.263 RESID 77 (D): H 7.940 7.940 8.107 -0.167 RESID 78 (K): N 116.610 116.610 115.179 1.431 RESID 78 (K): HA 4.090 4.090 3.875 0.215 RESID 78 (K): C 176.910 176.910 177.523 -0.613 RESID 78 (K): CA 57.580 57.580 58.634 -1.054 RESID 78 (K): CB 31.030 31.030 32.274 -1.244 RESID 78 (K): H 9.030 9.030 8.173 0.857 RESID 79 (E): N 120.510 120.510 118.613 1.897 RESID 79 (E): HA 4.260 4.260 4.246 0.014 RESID 79 (E): C 176.160 176.160 176.931 -0.771 RESID 79 (E): CA 55.330 55.330 56.293 -0.963 RESID 79 (E): CB 29.420 29.420 29.882 -0.462 RESID 79 (E): H 7.850 7.850 7.860 -0.010 RESID 80 (G): N 109.610 109.610 107.834 1.776 RESID 80 (G): C 172.820 172.820 173.582 -0.762 RESID 80 (G): CA 45.380 45.380 45.602 -0.222 RESID 80 (G): H 7.800 7.800 8.028 -0.228 RESID 81 (N): N 117.680 117.680 117.424 0.256 RESID 81 (N): HA 4.710 4.710 4.331 0.379 RESID 81 (N): C 174.110 174.110 173.965 0.145 RESID 81 (N): CA 51.160 51.160 51.242 -0.083 RESID 81 (N): CB 40.160 40.160 39.920 0.240 RESID 81 (N): H 7.560 7.560 8.331 -0.771 RESID 82 (W): N 122.870 122.870 119.203 3.667 RESID 82 (W): HA 5.150 5.150 4.277 0.873 RESID 82 (W): C 177.480 177.480 175.238 2.242 RESID 82 (W): CA 57.260 57.260 55.480 1.780 RESID 82 (W): H 8.480 8.480 7.055 1.425 RESID 83 (T): N 118.050 118.050 118.743 -0.693 RESID 83 (T): HA 4.820 4.820 4.712 0.108 RESID 83 (T): C 173.630 173.630 173.924 -0.294 RESID 83 (T): CA 60.470 60.470 61.444 -0.974 RESID 83 (T): CB 72.050 72.050 72.092 -0.042 RESID 83 (T): H 9.280 9.280 8.604 0.676 RESID 84 (V): N 125.990 125.990 121.182 4.808 RESID 84 (V): HA 4.530 4.530 4.377 0.153 RESID 84 (V): C 175.440 175.440 175.134 0.306 RESID 84 (V): CA 64.280 64.280 62.911 1.369 RESID 84 (V): CB 31.630 31.630 31.788 -0.158 RESID 84 (V): H 9.100 9.100 8.582 0.518 RESID 85 (V): N 124.640 124.640 126.049 -1.409 RESID 85 (V): HA 4.970 4.970 4.650 0.320 RESID 85 (V): CA 58.050 58.050 58.868 -0.819 RESID 85 (V): CB 35.190 35.190 35.025 0.165 RESID 85 (V): H 7.430 7.430 8.458 -1.028 RESID 86 (P): HA 4.480 4.480 4.458 0.022 RESID 86 (P): C 175.970 175.970 175.443 0.527 RESID 86 (P): CA 62.920 62.920 62.854 0.066 RESID 86 (P): CB 31.930 31.930 31.945 -0.014 RESID 87 (I): N 123.980 123.980 121.531 2.449 RESID 87 (I): HA 3.920 3.920 3.536 0.384 RESID 87 (I): C 175.510 175.510 176.142 -0.632 RESID 87 (I): CA 60.120 60.120 59.165 0.955 RESID 87 (I): CB 37.550 37.550 38.201 -0.651 RESID 87 (I): H 8.500 8.500 8.000 0.500 RESID 88 (N): N 119.050 119.050 120.889 -1.839 RESID 88 (N): HA 4.360 4.360 4.585 -0.225 RESID 88 (N): CA 52.210 52.210 53.283 -1.073 RESID 88 (N): CB 37.740 37.740 39.229 -1.489 RESID 88 (N): H 8.390 8.390 8.095 0.295 RESID 90 (T): HA 3.800 3.800 3.949 -0.149 RESID 90 (T): C 175.860 175.860 175.954 -0.094 RESID 90 (T): CA 66.300 66.300 66.044 0.256 RESID 90 (T): CB 68.380 68.380 68.415 -0.035 RESID 91 (E): N 120.430 120.430 119.652 0.778 RESID 91 (E): HA 4.110 4.110 4.073 0.037 RESID 91 (E): C 179.320 179.320 178.713 0.607 RESID 91 (E): CA 59.460 59.460 59.147 0.313 RESID 91 (E): CB 29.040 29.040 28.866 0.174 RESID 91 (E): H 9.440 9.440 8.641 0.799 RESID 92 (V): N 119.810 119.810 119.536 0.274 RESID 92 (V): HA 3.620 3.620 3.934 -0.314 RESID 92 (V): C 177.270 177.270 178.619 -1.349 RESID 92 (V): CA 65.950 65.950 65.218 0.732 RESID 92 (V): CB 31.480 31.480 31.739 -0.259 RESID 92 (V): H 7.010 7.010 7.855 -0.845 RESID 93 (V): N 120.570 120.570 121.251 -0.681 RESID 93 (V): HA 3.290 3.290 3.521 -0.231 RESID 93 (V): C 177.970 177.970 177.378 0.592 RESID 93 (V): CA 67.350 67.350 66.423 0.927 RESID 93 (V): CB 31.460 31.460 31.718 -0.258 RESID 93 (V): H 7.720 7.720 7.739 -0.019 RESID 94 (E): N 118.100 118.100 118.582 -0.482 RESID 94 (E): HA 4.110 4.110 3.983 0.127 RESID 94 (E): C 179.420 179.420 179.005 0.415 RESID 94 (E): CA 59.650 59.650 59.604 0.046 RESID 94 (E): CB 29.390 29.390 29.498 -0.108 RESID 94 (E): H 8.320 8.320 8.275 0.045 RESID 95 (R): N 120.330 120.330 120.087 0.243 RESID 95 (R): HA 4.370 4.370 4.329 0.041 RESID 95 (R): C 179.510 179.510 178.757 0.753 RESID 95 (R): CA 57.540 57.540 58.179 -0.639 RESID 95 (R): CB 29.620 29.620 29.738 -0.117 RESID 95 (R): H 7.350 7.350 7.949 -0.599 RESID 96 (L): N 124.600 124.600 120.262 4.338 RESID 96 (L): HA 3.830 3.830 4.575 -0.745 RESID 96 (L): C 177.600 177.600 179.816 -2.216 RESID 96 (L): CA 59.290 59.290 57.494 1.796 RESID 96 (L): CB 39.600 39.600 41.859 -2.259 RESID 96 (L): H 8.600 8.600 7.698 0.902 RESID 97 (E): N 118.190 118.190 119.066 -0.876 RESID 97 (E): HA 3.740 3.740 4.159 -0.419 RESID 97 (E): C 177.630 177.630 179.039 -1.409 RESID 97 (E): CA 60.440 60.440 59.046 1.394 RESID 97 (E): CB 28.220 28.220 28.894 -0.674 RESID 97 (E): H 8.540 8.540 8.232 0.308 RESID 98 (Y): N 119.160 119.160 120.392 -1.232 RESID 98 (Y): HA 4.070 4.070 4.353 -0.283 RESID 98 (Y): C 179.010 179.010 177.143 1.867 RESID 98 (Y): CA 62.120 62.120 61.171 0.949 RESID 98 (Y): CB 38.790 38.790 38.477 0.313 RESID 98 (Y): H 8.380 8.380 7.695 0.685 RESID 99 (T): N 109.220 109.220 115.792 -6.572 RESID 99 (T): HA 4.310 4.310 3.739 0.571 RESID 99 (T): C 178.320 178.320 176.571 1.749 RESID 99 (T): CA 64.890 64.890 66.328 -1.438 RESID 99 (T): CB 69.810 69.810 69.089 0.721 RESID 99 (T): H 8.480 8.480 7.794 0.686 RESID 100 (L): N 128.250 128.250 120.910 7.340 RESID 100 (L): HA 3.540 3.540 3.965 -0.425 RESID 100 (L): C 177.870 177.870 178.672 -0.802 RESID 100 (L): CA 58.200 58.200 57.851 0.349 RESID 100 (L): CB 41.460 41.460 40.950 0.510 RESID 100 (L): H 8.200 8.200 7.847 0.353 RESID 101 (R): N 118.550 118.550 119.540 -0.990 RESID 101 (R): HA 3.610 3.610 4.045 -0.435 RESID 101 (R): C 178.930 178.930 178.893 0.037 RESID 101 (R): CA 60.460 60.460 59.061 1.399 RESID 101 (R): CB 29.290 29.290 29.604 -0.314 RESID 101 (R): H 8.440 8.440 7.677 0.763 RESID 102 (E): N 119.760 119.760 119.557 0.203 RESID 102 (E): HA 3.920 3.920 4.140 -0.220 RESID 102 (E): C 178.360 178.360 178.872 -0.512 RESID 102 (E): CA 58.950 58.950 58.976 -0.026 RESID 102 (E): CB 30.020 30.020 29.332 0.688 RESID 102 (E): H 7.970 7.970 8.190 -0.220 RESID 103 (F): N 119.570 119.570 121.101 -1.531 RESID 103 (F): HA 3.920 3.920 4.238 -0.318 RESID 103 (F): C 175.350 175.350 177.260 -1.910 RESID 103 (F): CA 60.800 60.800 61.517 -0.717 RESID 103 (F): CB 39.540 39.540 39.673 -0.133 RESID 103 (F): H 7.630 7.630 8.288 -0.658 RESID 104 (H): N 119.160 119.160 118.740 0.420 RESID 104 (H): HA 3.030 3.030 4.363 -1.333 RESID 104 (H): C 175.460 175.460 177.586 -2.126 RESID 104 (H): CA 60.710 60.710 60.197 0.513 RESID 104 (H): CB 31.730 31.730 30.074 1.656 RESID 104 (H): H 8.800 8.800 8.222 0.578 RESID 105 (E): N 117.900 117.900 118.927 -1.027 RESID 105 (E): HA 3.440 3.440 4.044 -0.604 RESID 105 (E): C 177.990 177.990 178.701 -0.711 RESID 105 (E): CA 59.610 59.610 59.406 0.204 RESID 105 (E): CB 29.300 29.300 29.808 -0.508 RESID 105 (E): H 7.890 7.890 7.895 -0.005 RESID 106 (K): N 117.260 117.260 118.909 -1.649 RESID 106 (K): HA 3.970 3.970 4.032 -0.062 RESID 106 (K): C 179.570 179.570 178.734 0.836 RESID 106 (K): CA 58.710 58.710 58.907 -0.197 RESID 106 (K): CB 32.780 32.780 32.155 0.625 RESID 106 (K): H 6.870 6.870 7.517 -0.647 RESID 107 (L): N 123.180 123.180 121.354 1.826 RESID 107 (L): HA 3.450 3.450 4.041 -0.591 RESID 107 (L): C 177.170 177.170 178.483 -1.313 RESID 107 (L): CA 57.340 57.340 56.763 0.577 RESID 107 (L): CB 41.240 41.240 40.740 0.499 RESID 107 (L): H 8.020 8.020 7.799 0.221 RESID 108 (R): N 120.070 120.070 119.166 0.904 RESID 108 (R): HA 3.410 3.410 3.751 -0.341 RESID 108 (R): C 178.460 178.460 177.932 0.528 RESID 108 (R): CA 59.640 59.640 60.285 -0.645 RESID 108 (R): CB 29.210 29.210 29.597 -0.387 RESID 108 (R): H 8.680 8.680 7.456 1.224 RESID 109 (D): N 119.480 119.480 119.310 0.170 RESID 109 (D): HA 4.310 4.310 4.324 -0.014 RESID 109 (D): C 178.900 178.900 178.481 0.419 RESID 109 (D): CA 57.140 57.140 57.373 -0.233 RESID 109 (D): CB 39.870 39.870 40.556 -0.686 RESID 109 (D): H 7.890 7.890 7.606 0.284 RESID 110 (L): N 122.740 122.740 121.240 1.500 RESID 110 (L): HA 4.100 4.100 3.948 0.152 RESID 110 (L): C 179.830 179.830 178.687 1.143 RESID 110 (L): CA 57.680 57.680 57.780 -0.100 RESID 110 (L): CB 41.290 41.290 41.989 -0.699 RESID 110 (L): H 7.650 7.650 7.399 0.251 RESID 111 (L): N 122.170 122.170 118.791 3.379 RESID 111 (L): HA 3.830 3.830 3.758 0.072 RESID 111 (L): C 179.990 179.990 179.399 0.591 RESID 111 (L): CA 58.610 58.610 57.890 0.720 RESID 111 (L): CB 39.380 39.380 41.541 -2.162 RESID 111 (L): H 8.320 8.320 7.730 0.590 RESID 112 (I): N 122.490 122.490 119.448 3.042 RESID 112 (I): HA 3.970 3.970 3.600 0.370 RESID 112 (I): C 180.930 180.930 178.262 2.668 RESID 112 (I): CA 64.660 64.660 65.317 -0.657 RESID 112 (I): CB 37.320 37.320 37.780 -0.460 RESID 112 (I): H 8.790 8.790 8.350 0.440 RESID 113 (S): N 119.860 119.860 113.431 6.429 RESID 113 (S): HA 4.400 4.400 4.246 0.154 RESID 113 (S): C 174.520 174.520 175.434 -0.914 RESID 113 (S): CA 61.390 61.390 60.593 0.797 RESID 113 (S): CB 62.630 62.630 63.367 -0.737 RESID 113 (S): H 7.720 7.720 7.833 -0.113 RESID 114 (M): N 121.890 121.890 118.220 3.670 RESID 114 (M): HA 4.530 4.530 4.434 0.096 RESID 114 (M): C 173.850 173.850 175.505 -1.655 RESID 114 (M): CA 55.330 55.330 55.452 -0.122 RESID 114 (M): CB 34.040 34.040 33.547 0.493 RESID 114 (M): H 7.480 7.480 7.131 0.349 RESID 115 (E): N 114.160 114.160 116.407 -2.247 RESID 115 (E): HA 3.900 3.900 3.962 -0.062 RESID 115 (E): C 174.880 174.880 175.587 -0.707 RESID 115 (E): CA 57.270 57.270 57.148 0.122 RESID 115 (E): CB 26.510 26.510 27.120 -0.610 RESID 115 (E): H 8.110 8.110 7.808 0.302 RESID 116 (L): N 119.870 119.870 118.336 1.534 RESID 116 (L): HA 4.660 4.660 4.547 0.113 RESID 116 (L): C 174.910 174.910 176.088 -1.178 RESID 116 (L): CA 53.100 53.100 53.626 -0.526 RESID 116 (L): CB 45.570 45.570 44.182 1.388 RESID 116 (L): H 7.970 7.970 7.435 0.535 RESID 117 (A): N 123.730 123.730 122.927 0.803 RESID 117 (A): HA 4.450 4.450 4.588 -0.138 RESID 117 (A): C 174.870 174.870 175.694 -0.824 RESID 117 (A): CA 50.870 50.870 51.478 -0.608 RESID 117 (A): CB 20.700 20.700 20.283 0.417 RESID 117 (A): H 7.530 7.530 8.550 -1.020 RESID 118 (L): N 121.610 121.610 124.596 -2.986 RESID 118 (L): HA 5.480 5.480 5.122 0.358 RESID 118 (L): C 175.560 175.560 175.788 -0.228 RESID 118 (L): CA 53.840 53.840 54.535 -0.695 RESID 118 (L): CB 43.490 43.490 44.028 -0.538 RESID 118 (L): H 8.250 8.250 8.576 -0.326 RESID 119 (E): N 127.300 127.300 126.736 0.564 RESID 119 (E): HA 5.120 5.120 4.970 0.150 RESID 119 (E): C 171.510 171.510 174.339 -2.829 RESID 119 (E): CA 52.970 52.970 53.198 -0.228 RESID 119 (E): CB 32.870 32.870 31.716 1.154 RESID 119 (E): H 8.730 8.730 8.650 0.080 RESID 120 (P): HA 4.570 4.570 4.467 0.103 RESID 120 (P): C 176.420 176.420 176.474 -0.054 RESID 120 (P): CA 61.760 61.760 62.439 -0.679 RESID 120 (P): CB 32.390 32.390 32.651 -0.261 RESID 121 (S): N 117.040 117.040 115.290 1.750 RESID 121 (S): HA 4.060 4.060 4.417 -0.357 RESID 121 (S): C 175.150 175.150 176.078 -0.928 RESID 121 (S): CA 59.230 59.230 58.083 1.147 RESID 121 (S): CB 62.970 62.970 64.226 -1.256 RESID 121 (S): H 8.690 8.690 8.233 0.457 RESID 122 (D): N 124.140 124.140 126.087 -1.947 RESID 122 (D): HA 4.370 4.370 4.529 -0.159 RESID 122 (D): C 176.240 176.240 176.529 -0.289 RESID 122 (D): CA 57.100 57.100 55.967 1.133 RESID 122 (D): CB 40.190 40.190 40.605 -0.416 RESID 122 (D): H 8.830 8.830 8.806 0.024 RESID 123 (D): N 115.720 115.720 118.963 -3.243 RESID 123 (D): HA 4.620 4.620 4.693 -0.073 RESID 123 (D): C 174.850 174.850 174.874 -0.024 RESID 123 (D): CA 52.790 52.790 53.588 -0.798 RESID 123 (D): CB 40.270 40.270 41.200 -0.930 RESID 123 (D): H 8.210 8.210 7.783 0.427 RESID 124 (F): N 122.440 122.440 120.122 2.318 RESID 124 (F): HA 5.030 5.030 4.794 0.236 RESID 124 (F): C 174.040 174.040 174.583 -0.543 RESID 124 (F): CA 56.040 56.040 57.531 -1.491 RESID 124 (F): CB 42.170 42.170 39.904 2.266 RESID 124 (F): H 8.060 8.060 7.784 0.276 RESID 125 (N): N 126.850 126.850 124.188 2.662 RESID 125 (N): HA 4.740 4.740 4.774 -0.034 RESID 125 (N): C 175.070 175.070 174.277 0.793 RESID 125 (N): CA 53.430 53.430 53.900 -0.470 RESID 125 (N): CB 39.730 39.730 40.003 -0.273 RESID 125 (N): H 7.700 7.700 8.626 -0.926 RESID 126 (D): N 120.330 120.330 117.810 2.520 RESID 126 (D): HA 4.130 4.130 4.701 -0.571 RESID 126 (D): C 176.280 176.280 173.982 2.298 RESID 126 (D): CA 56.030 56.030 54.672 1.359 RESID 126 (D): CB 39.100 39.100 41.656 -2.556 RESID 126 (D): H 7.300 7.300 7.960 -0.660 RESID 127 (E): N 127.840 127.840 121.952 5.888 RESID 127 (E): HA 4.360 4.360 4.481 -0.121 RESID 127 (E): CA 55.470 55.470 55.034 0.436 RESID 127 (E): H 8.320 8.320 8.436 -0.116 RESID 128 (P): HA 4.670 4.670 4.454 0.216 RESID 128 (P): C 176.010 176.010 175.941 0.069 RESID 128 (P): CA 63.630 63.630 63.055 0.575 RESID 128 (P): CB 31.940 31.940 32.658 -0.718 RESID 129 (V): N 122.940 122.940 115.879 7.061 RESID 129 (V): HA 3.990 3.990 4.325 -0.335 RESID 129 (V): C 173.650 173.650 175.677 -2.027 RESID 129 (V): CA 60.980 60.980 60.935 0.045 RESID 129 (V): CB 32.130 32.130 33.129 -0.999 RESID 129 (V): H 7.990 7.990 8.024 -0.034 RESID 130 (K): N 124.620 124.620 126.319 -1.699 RESID 130 (K): HA 4.510 4.510 4.283 0.227 RESID 130 (K): C 174.900 174.900 176.715 -1.815 RESID 130 (K): CA 53.150 53.150 56.118 -2.968 RESID 130 (K): CB 34.510 34.510 32.141 2.369 RESID 130 (K): H 8.240 8.240 8.571 -0.331 RESID 131 (L): HA 3.800 3.800 4.221 -0.421 RESID 131 (L): C 178.400 178.400 177.967 0.433 RESID 131 (L): CA 56.050 56.050 56.704 -0.654 RESID 131 (L): CB 40.800 40.800 42.548 -1.748 RESID 132 (S): N 115.550 115.550 114.100 1.450 RESID 132 (S): HA 4.610 4.610 4.476 0.134 RESID 132 (S): C 172.970 172.970 174.050 -1.080 RESID 132 (S): CA 58.620 58.620 57.540 1.080 RESID 132 (S): CB 63.310 63.310 62.367 0.944 RESID 132 (S): H 9.070 9.070 8.104 0.966 N HA C CA CB H RESID 3 (L): 3.640 0.063 -1.492 0.210 -0.980 0.399 RESID 4 (P): ----- 0.031 ----- 0.723 0.153 ----- RESID 5 (S): ----- 0.227 -0.008 0.988 -0.265 ----- RESID 6 (G): 2.739 ----- -1.192 -0.502 ----- 0.966 RESID 7 (H): -1.183 -0.312 ----- 2.795 0.274 -0.724 RESID 8 (P): ----- 0.271 1.016 -0.166 -0.920 ----- RESID 9 (K): 0.160 0.035 -0.613 -0.005 ----- 0.163 RESID 10 (S): -1.039 -0.161 0.255 -0.566 ----- 0.799 RESID 11 (R): 1.046 0.029 -0.494 -0.571 0.397 -1.364 RESID 12 (L): 0.372 -0.210 -0.892 -1.971 -1.700 -0.533 RESID 13 (I): -1.286 -0.143 0.346 0.466 -0.417 0.231 RESID 14 (K): 2.507 0.026 0.718 1.332 0.027 -0.360 RESID 15 (K): 0.996 0.132 0.362 -0.473 -0.479 -0.122 RESID 16 (F): -1.378 0.536 2.934 -3.484 0.617 0.648 RESID 17 (T): 4.252 0.484 -0.556 0.668 0.699 1.163 RESID 18 (A): -0.616 0.189 0.324 0.180 -0.153 -0.332 RESID 19 (L): -0.698 0.038 0.521 2.533 0.391 -0.183 RESID 20 (G): -3.690 ----- ----- -0.848 ----- 0.404 RESID 21 (P): ----- 0.546 -1.365 0.806 -3.397 ----- RESID 22 (Y): 3.496 0.940 -0.338 -1.546 3.567 -0.577 RESID 23 (I): -4.531 0.091 -2.035 0.678 0.224 0.301 RESID 24 (R): -2.092 ----- 1.540 -3.859 ----- -0.584 RESID 25 (E): 1.245 -0.494 0.476 5.480 -0.999 1.593 RESID 26 (G): 1.608 ----- 1.053 0.044 ----- -0.460 RESID 27 (Q): -4.151 -0.194 -1.237 0.824 -2.571 -0.246 RESID 28 (C): -2.615 0.310 -1.089 -2.171 -1.160 -1.059 RESID 29 (E): 5.177 0.031 0.378 -0.078 1.444 -0.139 RESID 31 (N): ----- -0.146 ----- 0.106 -0.526 ----- RESID 32 (R): ----- 0.364 ----- 0.288 -0.616 ----- RESID 34 (F): ----- 0.235 -1.249 2.222 3.302 ----- RESID 35 (F): 4.279 0.416 -1.501 -0.305 2.132 0.776 RESID 36 (D): -3.319 -0.251 ----- 0.763 -0.265 0.817 RESID 37 (C): ----- -0.512 0.246 0.399 -2.662 ----- RESID 38 (L): 4.667 -0.624 -1.133 -1.296 -5.095 -0.111 RESID 39 (A): -3.719 -0.321 1.500 2.596 0.427 -1.043 RESID 40 (V): -1.143 0.140 -0.915 0.774 0.588 0.582 RESID 41 (C): ----- -0.582 -1.455 0.180 -1.103 ----- RESID 42 (V): 9.490 -0.217 0.178 1.712 0.392 0.337 RESID 43 (N): -0.461 0.253 1.538 -1.406 1.998 -0.974 RESID 44 (V): -1.253 -0.250 0.233 1.736 -3.642 0.361 RESID 45 (K): 2.267 0.011 ----- 0.884 -0.640 -0.417 RESID 46 (P): ----- -0.071 -1.442 0.579 -0.553 ----- RESID 47 (A): 0.469 0.191 -2.092 -1.050 -1.191 -0.113 RESID 48 (P): ----- -0.588 -0.050 1.197 -0.075 ----- RESID 49 (E): -1.871 0.069 -0.647 -0.461 -0.236 0.204 RESID 50 (K): 3.020 0.111 -1.030 -1.068 -0.451 0.860 RESID 51 (R): -0.668 -0.071 0.395 1.779 -0.812 -0.180 RESID 52 (E): 0.917 0.923 -0.146 -1.463 ----- 0.548 RESID 53 (F): -0.237 0.550 -0.117 1.190 2.508 1.167 RESID 54 (W): 3.603 1.115 1.722 -1.143 0.957 0.686 RESID 55 (G): 0.149 ----- ----- 2.074 ----- 1.148 RESID 57 (W): ----- -0.413 ----- 3.322 ----- ----- RESID 58 (M): -2.344 -0.473 ----- 0.994 1.928 1.214 RESID 59 (E): ----- 0.472 0.305 -0.404 ----- ----- RESID 60 (L): 7.310 1.247 1.214 -0.032 2.416 1.703 RESID 61 (E): 3.005 0.623 -0.479 0.580 -0.181 0.652 RESID 62 (A): 0.550 0.247 -1.203 0.053 2.599 0.572 RESID 63 (Q): -1.088 0.581 -1.364 -1.144 -0.083 0.263 RESID 64 (E): 1.472 -0.424 0.087 1.863 -0.239 0.194 RESID 65 (K): -0.558 0.271 1.208 -1.258 0.600 0.795 RESID 66 (R): -1.467 0.634 -0.449 -1.522 0.521 -0.065 RESID 67 (F): 2.758 0.795 1.060 -1.167 -1.974 0.609 RESID 68 (T): -5.101 1.584 2.773 -2.363 -0.396 1.086 RESID 69 (Y): -8.769 1.427 -0.314 -1.708 2.483 -0.292 RESID 70 (R): -3.209 1.225 1.142 0.518 -1.006 -0.033 RESID 71 (Y): -1.822 ----- ----- -0.959 ----- 0.756 RESID 72 (Q): ----- -0.137 ----- 0.424 -0.590 ----- RESID 73 (F): ----- 1.210 1.340 -3.666 -0.511 ----- RESID 74 (G): 0.233 ----- ----- 1.799 ----- 1.131 RESID 75 (L): ----- 0.116 -0.513 -0.743 0.464 ----- RESID 76 (F): 9.112 -0.708 0.923 1.404 ----- 1.226 RESID 77 (D): 1.095 -0.139 2.577 0.394 -0.263 -0.167 RESID 78 (K): 1.431 0.215 -0.613 -1.054 -1.244 0.857 RESID 79 (E): 1.897 0.014 -0.771 -0.963 -0.462 -0.010 RESID 80 (G): 1.776 ----- -0.762 -0.222 ----- -0.228 RESID 81 (N): 0.256 0.379 0.145 -0.083 0.240 -0.771 RESID 82 (W): 3.667 0.873 2.242 1.780 ----- 1.425 RESID 83 (T): -0.693 0.108 -0.294 -0.974 -0.042 0.676 RESID 84 (V): 4.808 0.153 0.306 1.369 -0.158 0.518 RESID 85 (V): -1.409 0.320 ----- -0.819 0.165 -1.028 RESID 86 (P): ----- 0.022 0.527 0.066 -0.014 ----- RESID 87 (I): 2.449 0.384 -0.632 0.955 -0.651 0.500 RESID 88 (N): -1.839 -0.225 ----- -1.073 -1.489 0.295 RESID 90 (T): ----- -0.149 -0.094 0.256 -0.035 ----- RESID 91 (E): 0.778 0.037 0.607 0.313 0.174 0.799 RESID 92 (V): 0.274 -0.314 -1.349 0.732 -0.259 -0.845 RESID 93 (V): -0.681 -0.231 0.592 0.927 -0.258 -0.019 RESID 94 (E): -0.482 0.127 0.415 0.046 -0.108 0.045 RESID 95 (R): 0.243 0.041 0.753 -0.639 -0.117 -0.599 RESID 96 (L): 4.338 -0.745 -2.216 1.796 -2.259 0.902 RESID 97 (E): -0.876 -0.419 -1.409 1.394 -0.674 0.308 RESID 98 (Y): -1.232 -0.283 1.867 0.949 0.313 0.685 RESID 99 (T): -6.572 0.571 1.749 -1.438 0.721 0.686 RESID 100 (L): 7.340 -0.425 -0.802 0.349 0.510 0.353 RESID 101 (R): -0.990 -0.435 0.037 1.399 -0.314 0.763 RESID 102 (E): 0.203 -0.220 -0.512 -0.026 0.688 -0.220 RESID 103 (F): -1.531 -0.318 -1.910 -0.717 -0.133 -0.658 RESID 104 (H): 0.420 -1.333 -2.126 0.513 1.656 0.578 RESID 105 (E): -1.027 -0.604 -0.711 0.204 -0.508 -0.005 RESID 106 (K): -1.649 -0.062 0.836 -0.197 0.625 -0.647 RESID 107 (L): 1.826 -0.591 -1.313 0.577 0.499 0.221 RESID 108 (R): 0.904 -0.341 0.528 -0.645 -0.387 1.224 RESID 109 (D): 0.170 -0.014 0.419 -0.233 -0.686 0.284 RESID 110 (L): 1.500 0.152 1.143 -0.100 -0.699 0.251 RESID 111 (L): 3.379 0.072 0.591 0.720 -2.162 0.590 RESID 112 (I): 3.042 0.370 2.668 -0.657 -0.460 0.440 RESID 113 (S): 6.429 0.154 -0.914 0.797 -0.737 -0.113 RESID 114 (M): 3.670 0.096 -1.655 -0.122 0.493 0.349 RESID 115 (E): -2.247 -0.062 -0.707 0.122 -0.610 0.302 RESID 116 (L): 1.534 0.113 -1.178 -0.526 1.388 0.535 RESID 117 (A): 0.803 -0.138 -0.824 -0.608 0.417 -1.020 RESID 118 (L): -2.986 0.358 -0.228 -0.695 -0.538 -0.326 RESID 119 (E): 0.564 0.150 -2.829 -0.228 1.154 0.080 RESID 120 (P): ----- 0.103 -0.054 -0.679 -0.261 ----- RESID 121 (S): 1.750 -0.357 -0.928 1.147 -1.256 0.457 RESID 122 (D): -1.947 -0.159 -0.289 1.133 -0.416 0.024 RESID 123 (D): -3.243 -0.073 -0.024 -0.798 -0.930 0.427 RESID 124 (F): 2.318 0.236 -0.543 -1.491 2.266 0.276 RESID 125 (N): 2.662 -0.034 0.793 -0.470 -0.273 -0.926 RESID 126 (D): 2.520 -0.571 2.298 1.359 -2.556 -0.660 RESID 127 (E): 5.888 -0.121 ----- 0.436 ----- -0.116 RESID 128 (P): ----- 0.216 0.069 0.575 -0.718 ----- RESID 129 (V): 7.061 -0.335 -2.027 0.045 -0.999 -0.034 RESID 130 (K): -1.699 0.227 -1.815 -2.968 2.369 -0.331 RESID 131 (L): ----- -0.421 0.433 -0.654 -1.748 ----- RESID 132 (S): 1.450 0.134 -1.080 1.080 0.944 0.966 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 106 Average Difference: -0.669 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 131 Average Difference: -0.086 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 111 Average Difference: 0.103 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 127 Average Difference: -0.080 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 111 Average Difference: 0.134 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 106 Average Difference: -0.211 +/- 0.650 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 112.249 6.031 RESID 2 (T): HA 4.550 4.550 4.706 -0.156 RESID 2 (T): C 174.150 174.150 174.345 -0.195 RESID 2 (T): CA 61.600 61.600 60.689 0.911 RESID 2 (T): CB 69.970 69.970 71.396 -1.426 RESID 2 (T): H 8.470 8.470 7.612 0.858 RESID 3 (L): N 125.130 125.130 122.114 3.016 RESID 3 (L): HA 4.660 4.660 4.539 0.121 RESID 3 (L): C 176.690 176.690 177.500 -0.810 RESID 3 (L): CA 53.540 53.540 54.019 -0.479 RESID 3 (L): CB 40.050 40.050 41.063 -1.013 RESID 3 (L): H 8.580 8.580 8.279 0.301 RESID 4 (P): HA 4.360 4.360 4.324 0.036 RESID 4 (P): CA 65.470 65.470 64.550 0.920 RESID 4 (P): CB 31.890 31.890 31.684 0.206 RESID 5 (S): HA 4.580 4.580 4.393 0.187 RESID 5 (S): C 175.510 175.510 175.782 -0.272 RESID 5 (S): CA 59.410 59.410 58.454 0.956 RESID 5 (S): CB 63.110 63.110 63.394 -0.284 RESID 6 (G): N 112.010 112.010 110.186 1.824 RESID 6 (G): C 173.300 173.300 174.453 -1.153 RESID 6 (G): CA 44.530 44.530 44.999 -0.469 RESID 6 (G): H 8.620 8.620 7.754 0.866 RESID 7 (H): N 119.440 119.440 121.522 -2.082 RESID 7 (H): HA 4.680 4.680 4.952 -0.272 RESID 7 (H): CA 56.340 56.340 53.743 2.597 RESID 7 (H): CB 31.030 31.030 30.367 0.663 RESID 7 (H): H 7.170 7.170 7.815 -0.645 RESID 8 (P): HA 4.790 4.790 4.530 0.260 RESID 8 (P): C 178.140 178.140 177.301 0.839 RESID 8 (P): CA 62.850 62.850 63.147 -0.297 RESID 8 (P): CB 31.980 31.980 32.988 -1.008 RESID 9 (K): N 127.570 127.570 125.285 2.285 RESID 9 (K): HA 4.170 4.170 4.319 -0.149 RESID 9 (K): C 178.050 178.050 178.798 -0.748 RESID 9 (K): CA 60.830 60.830 60.595 0.235 RESID 9 (K): H 9.000 9.000 8.747 0.253 RESID 10 (S): N 113.610 113.610 116.384 -2.774 RESID 10 (S): HA 4.120 4.120 4.203 -0.083 RESID 10 (S): C 176.750 176.750 176.586 0.164 RESID 10 (S): CA 61.050 61.050 61.608 -0.558 RESID 10 (S): H 9.170 9.170 8.553 0.617 RESID 11 (R): N 122.220 122.220 120.813 1.407 RESID 11 (R): HA 4.150 4.150 4.119 0.031 RESID 11 (R): C 177.890 177.890 178.401 -0.511 RESID 11 (R): CA 58.280 58.280 58.875 -0.595 RESID 11 (R): CB 30.010 30.010 29.626 0.384 RESID 11 (R): H 7.100 7.100 8.409 -1.309 RESID 12 (L): N 121.360 121.360 120.394 0.966 RESID 12 (L): HA 3.570 3.570 3.805 -0.235 RESID 12 (L): C 177.890 177.890 178.530 -0.640 RESID 12 (L): CA 56.000 56.000 58.063 -2.063 RESID 12 (L): CB 39.440 39.440 41.835 -2.395 RESID 12 (L): H 7.220 7.220 7.362 -0.142 RESID 13 (I): N 118.920 118.920 119.502 -0.582 RESID 13 (I): HA 3.770 3.770 3.631 0.139 RESID 13 (I): C 179.060 179.060 178.333 0.727 RESID 13 (I): CA 65.130 65.130 64.574 0.556 RESID 13 (I): CB 36.430 36.430 36.581 -0.151 RESID 13 (I): H 8.590 8.590 8.563 0.027 RESID 14 (K): N 121.950 121.950 119.206 2.744 RESID 14 (K): HA 4.130 4.130 4.107 0.023 RESID 14 (K): C 179.810 179.810 179.404 0.406 RESID 14 (K): CA 60.060 60.060 58.470 1.590 RESID 14 (K): CB 32.080 32.080 32.001 0.079 RESID 14 (K): H 7.730 7.730 7.689 0.041 RESID 15 (K): N 119.750 119.750 119.654 0.096 RESID 15 (K): HA 4.120 4.120 3.961 0.159 RESID 15 (K): C 179.700 179.700 179.594 0.106 RESID 15 (K): CA 58.730 58.730 59.305 -0.575 RESID 15 (K): CB 31.950 31.950 32.267 -0.317 RESID 15 (K): H 7.800 7.800 7.448 0.352 RESID 16 (F): N 117.660 117.660 118.515 -0.855 RESID 16 (F): HA 4.760 4.760 4.283 0.477 RESID 16 (F): C 180.960 180.960 178.127 2.833 RESID 16 (F): CA 56.640 56.640 60.353 -3.713 RESID 16 (F): CB 38.800 38.800 38.264 0.536 RESID 16 (F): H 9.130 9.130 8.615 0.515 RESID 17 (T): N 120.130 120.130 116.094 4.036 RESID 17 (T): HA 4.370 4.370 4.356 0.014 RESID 17 (T): C 175.550 175.550 176.224 -0.674 RESID 17 (T): CA 66.840 66.840 65.191 1.649 RESID 17 (T): CB 68.920 68.920 68.082 0.838 RESID 17 (T): H 8.940 8.940 7.740 1.200 RESID 18 (A): N 122.170 122.170 123.281 -1.111 RESID 18 (A): HA 4.380 4.380 4.286 0.094 RESID 18 (A): C 178.110 178.110 177.747 0.363 RESID 18 (A): CA 53.390 53.390 53.495 -0.105 RESID 18 (A): CB 18.300 18.300 18.362 -0.062 RESID 18 (A): H 7.310 7.310 7.730 -0.420 RESID 19 (L): N 116.080 116.080 116.269 -0.189 RESID 19 (L): HA 4.370 4.370 4.414 -0.044 RESID 19 (L): C 176.620 176.620 176.136 0.484 RESID 19 (L): CA 56.630 56.630 53.945 2.685 RESID 19 (L): CB 42.420 42.420 41.902 0.518 RESID 19 (L): H 7.580 7.580 7.514 0.066 RESID 20 (G): N 103.280 103.280 106.559 -3.279 RESID 20 (G): CA 44.060 44.060 45.016 -0.956 RESID 20 (G): H 7.650 7.650 7.450 0.200 RESID 21 (P): HA 4.870 4.870 4.432 0.438 RESID 21 (P): C 174.850 174.850 176.605 -1.755 RESID 21 (P): CA 63.140 63.140 62.469 0.671 RESID 21 (P): CB 28.900 28.900 32.191 -3.291 RESID 22 (Y): N 120.690 120.690 116.458 4.232 RESID 22 (Y): HA 5.180 5.180 4.463 0.717 RESID 22 (Y): C 176.340 176.340 175.515 0.825 RESID 22 (Y): CA 57.780 57.780 57.376 0.404 RESID 22 (Y): CB 41.500 41.500 38.271 3.229 RESID 22 (Y): H 7.680 7.680 7.819 -0.139 RESID 23 (I): N 119.130 119.130 121.363 -2.233 RESID 23 (I): HA 4.120 4.120 4.250 -0.130 RESID 23 (I): C 174.210 174.210 176.474 -2.264 RESID 23 (I): CA 61.830 61.830 60.134 1.696 RESID 23 (I): CB 38.500 38.500 39.128 -0.628 RESID 23 (I): H 8.860 8.860 8.542 0.318 RESID 24 (R): N 126.540 126.540 126.802 -0.262 RESID 24 (R): C 177.290 177.290 175.652 1.638 RESID 24 (R): CA 52.090 52.090 56.412 -4.322 RESID 24 (R): H 8.100 8.100 8.828 -0.728 RESID 25 (E): N 126.990 126.990 127.201 -0.211 RESID 25 (E): HA 4.100 4.100 4.614 -0.514 RESID 25 (E): C 176.780 176.780 176.763 0.017 RESID 25 (E): CA 60.860 60.860 55.420 5.440 RESID 25 (E): CB 29.650 29.650 30.377 -0.727 RESID 25 (E): H 9.400 9.400 7.990 1.410 RESID 26 (G): N 109.830 109.830 114.383 -4.553 RESID 26 (G): C 174.380 174.380 174.284 0.096 RESID 26 (G): CA 45.520 45.520 44.983 0.537 RESID 26 (G): H 8.070 8.070 8.431 -0.361 RESID 27 (Q): N 117.670 117.670 118.855 -1.185 RESID 27 (Q): HA 4.310 4.310 4.218 0.092 RESID 27 (Q): C 175.350 175.350 176.824 -1.474 RESID 27 (Q): CA 55.320 55.320 57.846 -2.526 RESID 27 (Q): CB 29.340 29.340 29.164 0.176 RESID 27 (Q): H 7.690 7.690 8.648 -0.958 RESID 28 (C): N 119.770 119.770 113.623 6.147 RESID 28 (C): HA 4.540 4.540 4.825 -0.285 RESID 28 (C): C 173.480 173.480 175.314 -1.834 RESID 28 (C): CA 58.810 58.810 58.094 0.716 RESID 28 (C): CB 27.070 27.070 28.750 -1.681 RESID 28 (C): H 7.510 7.510 7.781 -0.271 RESID 29 (E): N 124.370 124.370 124.255 0.115 RESID 29 (E): HA 4.540 4.540 4.277 0.263 RESID 29 (E): C 174.810 174.810 174.909 -0.099 RESID 29 (E): CA 55.560 55.560 56.802 -1.242 RESID 29 (E): CB 30.030 30.030 29.890 0.140 RESID 29 (E): H 7.840 7.840 8.161 -0.321 RESID 31 (N): HA 4.580 4.580 4.821 -0.241 RESID 31 (N): CA 53.450 53.450 53.491 -0.041 RESID 31 (N): CB 39.200 39.200 39.422 -0.222 RESID 32 (R): HA 5.510 5.510 4.389 1.121 RESID 32 (R): CA 55.050 55.050 54.948 0.102 RESID 32 (R): CB 33.480 33.480 32.021 1.459 RESID 34 (F): HA 5.240 5.240 4.591 0.649 RESID 34 (F): C 172.210 172.210 173.931 -1.721 RESID 34 (F): CA 57.690 57.690 57.681 0.009 RESID 34 (F): CB 44.100 44.100 41.552 2.548 RESID 35 (F): N 125.800 125.800 122.428 3.372 RESID 35 (F): HA 5.170 5.170 4.386 0.784 RESID 35 (F): C 173.110 173.110 173.126 -0.016 RESID 35 (F): CA 54.860 54.860 56.379 -1.519 RESID 35 (F): CB 43.250 43.250 42.166 1.084 RESID 35 (F): H 8.660 8.660 7.352 1.308 RESID 36 (D): N 120.960 120.960 122.439 -1.479 RESID 36 (D): HA 4.580 4.580 4.148 0.432 RESID 36 (D): CA 54.160 54.160 52.257 1.903 RESID 36 (D): CB 41.030 41.030 40.832 0.198 RESID 36 (D): H 9.370 9.370 8.147 1.223 RESID 37 (C): HA 3.990 3.990 4.412 -0.422 RESID 37 (C): C 173.460 173.460 173.268 0.192 RESID 37 (C): CA 57.610 57.610 57.354 0.256 RESID 37 (C): CB 27.170 27.170 29.612 -2.442 RESID 38 (L): N 131.890 131.890 126.836 5.054 RESID 38 (L): HA 4.210 4.210 4.699 -0.489 RESID 38 (L): C 175.570 175.570 176.198 -0.628 RESID 38 (L): CA 53.530 53.530 54.622 -1.092 RESID 38 (L): CB 37.270 37.270 43.350 -6.080 RESID 38 (L): H 8.430 8.430 8.376 0.054 RESID 39 (A): N 127.100 127.100 128.710 -1.610 RESID 39 (A): HA 4.340 4.340 4.705 -0.365 RESID 39 (A): C 178.500 178.500 176.343 2.157 RESID 39 (A): CA 55.380 55.380 52.740 2.640 RESID 39 (A): CB 21.110 21.110 20.996 0.114 RESID 39 (A): H 7.960 7.960 9.008 -1.048 RESID 40 (V): N 116.260 116.260 116.852 -0.592 RESID 40 (V): HA 4.620 4.620 4.284 0.336 RESID 40 (V): C 173.990 173.990 173.828 0.162 RESID 40 (V): CA 60.940 60.940 61.142 -0.202 RESID 40 (V): CB 36.480 36.480 36.070 0.410 RESID 40 (V): H 8.590 8.590 7.875 0.715 RESID 41 (C): HA 3.880 3.880 4.406 -0.526 RESID 41 (C): C 174.640 174.640 174.892 -0.252 RESID 41 (C): CA 59.280 59.280 58.286 0.994 RESID 41 (C): CB 26.700 26.700 26.161 0.539 RESID 42 (V): N 131.320 131.320 126.319 5.001 RESID 42 (V): HA 3.480 3.480 3.953 -0.473 RESID 42 (V): C 176.270 176.270 175.256 1.014 RESID 42 (V): CA 65.390 65.390 62.684 2.706 RESID 42 (V): CB 31.840 31.840 31.795 0.045 RESID 42 (V): H 8.610 8.610 7.863 0.747 RESID 43 (N): N 116.070 116.070 118.847 -2.777 RESID 43 (N): HA 4.790 4.790 4.792 -0.002 RESID 43 (N): C 175.160 175.160 174.101 1.059 RESID 43 (N): CA 52.690 52.690 52.803 -0.113 RESID 43 (N): CB 39.940 39.940 38.680 1.260 RESID 43 (N): H 7.280 7.280 7.388 -0.108 RESID 44 (V): N 121.350 121.350 122.900 -1.550 RESID 44 (V): HA 4.120 4.120 4.114 0.006 RESID 44 (V): C 175.460 175.460 176.273 -0.813 RESID 44 (V): CA 61.930 61.930 63.110 -1.180 RESID 44 (V): CB 31.630 31.630 33.023 -1.393 RESID 44 (V): H 8.520 8.520 8.388 0.132 RESID 45 (K): N 123.190 123.190 120.166 3.024 RESID 45 (K): HA 4.210 4.210 4.131 0.079 RESID 45 (K): CA 59.080 59.080 58.617 0.463 RESID 45 (K): CB 30.500 30.500 30.878 -0.378 RESID 45 (K): H 8.100 8.100 8.427 -0.327 RESID 46 (P): HA 4.370 4.370 4.422 -0.052 RESID 46 (P): C 174.380 174.380 175.645 -1.265 RESID 46 (P): CA 63.060 63.060 62.338 0.722 RESID 46 (P): CB 31.660 31.660 32.151 -0.491 RESID 47 (A): N 124.500 124.500 120.434 4.066 RESID 47 (A): HA 4.470 4.470 4.385 0.085 RESID 47 (A): C 176.130 176.130 177.953 -1.823 RESID 47 (A): CA 50.740 50.740 51.048 -0.308 RESID 47 (A): CB 17.300 17.300 18.354 -1.054 RESID 47 (A): H 8.300 8.300 8.307 -0.007 RESID 48 (P): HA 3.810 3.810 4.271 -0.461 RESID 48 (P): C 178.270 178.270 178.139 0.131 RESID 48 (P): CA 66.150 66.150 64.829 1.321 RESID 48 (P): CB 31.990 31.990 31.881 0.108 RESID 49 (E): N 116.300 116.300 119.830 -3.530 RESID 49 (E): HA 4.290 4.290 4.162 0.128 RESID 49 (E): C 176.550 176.550 177.193 -0.643 RESID 49 (E): CA 58.120 58.120 58.500 -0.380 RESID 49 (E): CB 28.290 28.290 28.779 -0.489 RESID 49 (E): H 9.390 9.390 9.055 0.335 RESID 50 (K): N 120.030 120.030 116.161 3.869 RESID 50 (K): HA 4.460 4.460 4.514 -0.054 RESID 50 (K): C 175.070 175.070 176.264 -1.194 RESID 50 (K): CA 54.670 54.670 55.136 -0.466 RESID 50 (K): CB 33.170 33.170 33.166 0.004 RESID 50 (K): H 8.350 8.350 7.377 0.973 RESID 51 (R): N 119.720 119.720 121.033 -1.313 RESID 51 (R): HA 4.300 4.300 4.318 -0.018 RESID 51 (R): C 174.530 174.530 175.893 -1.363 RESID 51 (R): CA 56.690 56.690 56.840 -0.150 RESID 51 (R): CB 32.000 32.000 31.156 0.844 RESID 51 (R): H 7.220 7.220 7.547 -0.327 RESID 52 (E): N 119.700 119.700 120.899 -1.199 RESID 52 (E): HA 4.690 4.690 4.616 0.074 RESID 52 (E): C 175.260 175.260 174.953 0.307 RESID 52 (E): CA 54.730 54.730 55.390 -0.660 RESID 52 (E): H 8.690 8.690 8.043 0.647 RESID 53 (F): N 116.950 116.950 120.867 -3.917 RESID 53 (F): HA 5.160 5.160 5.238 -0.078 RESID 53 (F): C 174.970 174.970 174.652 0.318 RESID 53 (F): CA 56.960 56.960 56.111 0.849 RESID 53 (F): CB 44.210 44.210 43.823 0.387 RESID 53 (F): H 8.590 8.590 8.534 0.056 RESID 54 (W): N 123.100 123.100 121.336 1.764 RESID 54 (W): HA 5.900 5.900 4.750 1.150 RESID 54 (W): C 177.820 177.820 175.390 2.430 RESID 54 (W): CA 56.240 56.240 57.267 -1.027 RESID 54 (W): CB 31.870 31.870 30.722 1.148 RESID 54 (W): H 9.520 9.520 8.839 0.681 RESID 55 (G): N 110.840 110.840 110.516 0.324 RESID 55 (G): CA 47.240 47.240 44.509 2.731 RESID 55 (G): H 9.550 9.550 8.389 1.161 RESID 57 (W): HA 5.210 5.210 4.410 0.800 RESID 57 (W): CA 57.700 57.700 56.034 1.666 RESID 58 (M): N 122.630 122.630 120.661 1.969 RESID 58 (M): HA 4.370 4.370 4.911 -0.541 RESID 58 (M): CA 55.230 55.230 55.022 0.208 RESID 58 (M): CB 35.910 35.910 35.088 0.822 RESID 58 (M): H 9.680 9.680 8.582 1.098 RESID 59 (E): HA 5.430 5.430 4.724 0.706 RESID 59 (E): C 175.570 175.570 175.323 0.247 RESID 59 (E): CA 54.260 54.260 54.831 -0.571 RESID 60 (L): N 126.920 126.920 121.814 5.106 RESID 60 (L): HA 6.060 6.060 4.997 1.063 RESID 60 (L): C 176.470 176.470 175.509 0.961 RESID 60 (L): CA 52.610 52.610 53.629 -1.019 RESID 60 (L): CB 47.480 47.480 45.493 1.987 RESID 60 (L): H 9.610 9.610 8.296 1.314 RESID 61 (E): N 123.560 123.560 120.107 3.453 RESID 61 (E): HA 5.180 5.180 4.566 0.614 RESID 61 (E): C 174.930 174.930 175.651 -0.721 RESID 61 (E): CA 55.050 55.050 54.905 0.145 RESID 61 (E): CB 32.200 32.200 32.180 0.020 RESID 61 (E): H 9.070 9.070 8.706 0.364 RESID 62 (A): N 129.830 129.830 129.796 0.034 RESID 62 (A): HA 3.120 3.120 2.993 0.127 RESID 62 (A): C 175.760 175.760 177.365 -1.605 RESID 62 (A): CA 52.680 52.680 52.445 0.235 RESID 62 (A): CB 21.330 21.330 18.841 2.489 RESID 62 (A): H 9.030 9.030 8.584 0.446 RESID 63 (Q): N 122.550 122.550 123.202 -0.652 RESID 63 (Q): HA 4.750 4.750 4.243 0.507 RESID 63 (Q): C 175.470 175.470 177.370 -1.900 RESID 63 (Q): CA 53.940 53.940 55.349 -1.409 RESID 63 (Q): CB 29.650 29.650 29.379 0.271 RESID 63 (Q): H 8.170 8.170 7.589 0.581 RESID 64 (E): N 120.760 120.760 120.861 -0.101 RESID 64 (E): HA 3.550 3.550 4.070 -0.520 RESID 64 (E): C 176.740 176.740 177.002 -0.262 RESID 64 (E): CA 61.340 61.340 59.039 2.301 RESID 64 (E): CB 29.620 29.620 30.034 -0.414 RESID 64 (E): H 8.730 8.730 8.503 0.227 RESID 65 (K): N 112.820 112.820 117.196 -4.376 RESID 65 (K): HA 4.630 4.630 4.444 0.186 RESID 65 (K): C 175.960 175.960 174.584 1.376 RESID 65 (K): CA 54.790 54.790 55.723 -0.933 RESID 65 (K): CB 33.300 33.300 32.047 1.254 RESID 65 (K): H 8.750 8.750 8.242 0.508 RESID 66 (R): N 115.100 115.100 115.994 -0.894 RESID 66 (R): HA 5.300 5.300 4.590 0.710 RESID 66 (R): C 172.980 172.980 173.249 -0.269 RESID 66 (R): CA 53.530 53.530 55.795 -2.265 RESID 66 (R): CB 33.000 33.000 32.138 0.862 RESID 66 (R): H 7.520 7.520 7.145 0.375 RESID 67 (F): N 119.960 119.960 117.256 2.704 RESID 67 (F): HA 5.740 5.740 5.009 0.731 RESID 67 (F): C 176.040 176.040 174.343 1.697 RESID 67 (F): CA 56.120 56.120 57.589 -1.469 RESID 67 (F): CB 41.950 41.950 44.325 -2.375 RESID 67 (F): H 9.220 9.220 8.918 0.302 RESID 68 (T): N 111.030 111.030 115.899 -4.869 RESID 68 (T): HA 6.310 6.310 5.393 0.917 RESID 68 (T): C 175.340 175.340 172.722 2.618 RESID 68 (T): CA 57.990 57.990 59.483 -1.493 RESID 68 (T): CB 70.260 70.260 70.697 -0.437 RESID 68 (T): H 9.200 9.200 8.550 0.650 RESID 69 (Y): N 115.700 115.700 121.198 -5.498 RESID 69 (Y): HA 6.090 6.090 5.010 1.080 RESID 69 (Y): C 173.310 173.310 172.824 0.486 RESID 69 (Y): CA 55.500 55.500 56.473 -0.973 RESID 69 (Y): CB 44.600 44.600 40.366 4.234 RESID 69 (Y): H 8.190 8.190 9.118 -0.928 RESID 70 (R): N 115.070 115.070 122.895 -7.825 RESID 70 (R): HA 5.510 5.510 4.290 1.220 RESID 70 (R): C 175.220 175.220 174.679 0.541 RESID 70 (R): CA 55.150 55.150 54.035 1.115 RESID 70 (R): CB 32.780 32.780 33.514 -0.734 RESID 70 (R): H 8.160 8.160 8.444 -0.284 RESID 71 (Y): N 118.750 118.750 120.261 -1.511 RESID 71 (Y): CA 56.120 56.120 56.705 -0.585 RESID 71 (Y): H 9.220 9.220 7.809 1.411 RESID 72 (Q): HA 4.420 4.420 4.777 -0.357 RESID 72 (Q): CA 54.850 54.850 54.824 0.026 RESID 72 (Q): CB 30.990 30.990 32.886 -1.896 RESID 73 (F): HA 5.830 5.830 4.871 0.959 RESID 73 (F): C 177.280 177.280 175.557 1.723 RESID 73 (F): CA 53.680 53.680 57.409 -3.729 RESID 73 (F): CB 39.800 39.800 40.398 -0.598 RESID 74 (G): N 108.520 108.520 110.287 -1.767 RESID 74 (G): CA 47.480 47.480 45.133 2.347 RESID 74 (G): H 9.350 9.350 7.736 1.614 RESID 75 (L): HA 5.370 5.370 4.887 0.483 RESID 75 (L): C 174.270 174.270 174.584 -0.314 RESID 75 (L): CA 53.790 53.790 54.820 -1.030 RESID 75 (L): CB 46.860 46.860 46.054 0.806 RESID 76 (F): N 135.230 135.230 125.691 9.539 RESID 76 (F): HA 4.340 4.340 5.150 -0.810 RESID 76 (F): C 174.690 174.690 173.689 1.001 RESID 76 (F): CA 56.900 56.900 56.001 0.899 RESID 76 (F): H 9.840 9.840 8.961 0.879 RESID 77 (D): N 125.580 125.580 127.543 -1.963 RESID 77 (D): HA 4.330 4.330 4.561 -0.231 RESID 77 (D): C 178.310 178.310 176.382 1.928 RESID 77 (D): CA 52.750 52.750 52.423 0.327 RESID 77 (D): CB 42.460 42.460 44.204 -1.744 RESID 77 (D): H 7.940 7.940 8.559 -0.619 RESID 78 (K): N 116.610 116.610 117.762 -1.152 RESID 78 (K): HA 4.090 4.090 3.855 0.235 RESID 78 (K): C 176.910 176.910 176.654 0.256 RESID 78 (K): CA 57.580 57.580 58.277 -0.697 RESID 78 (K): CB 31.030 31.030 32.431 -1.401 RESID 78 (K): H 9.030 9.030 8.234 0.796 RESID 79 (E): N 120.510 120.510 117.420 3.090 RESID 79 (E): HA 4.260 4.260 4.271 -0.011 RESID 79 (E): C 176.160 176.160 176.974 -0.814 RESID 79 (E): CA 55.330 55.330 56.191 -0.861 RESID 79 (E): CB 29.420 29.420 30.220 -0.800 RESID 79 (E): H 7.850 7.850 7.610 0.240 RESID 80 (G): N 109.610 109.610 107.261 2.349 RESID 80 (G): C 172.820 172.820 173.487 -0.667 RESID 80 (G): CA 45.380 45.380 44.675 0.705 RESID 80 (G): H 7.800 7.800 7.861 -0.061 RESID 81 (N): N 117.680 117.680 119.453 -1.773 RESID 81 (N): HA 4.710 4.710 4.177 0.533 RESID 81 (N): C 174.110 174.110 175.625 -1.515 RESID 81 (N): CA 51.160 51.160 53.441 -2.281 RESID 81 (N): CB 40.160 40.160 38.526 1.634 RESID 81 (N): H 7.560 7.560 7.751 -0.191 RESID 82 (W): N 122.870 122.870 125.645 -2.775 RESID 82 (W): HA 5.150 5.150 4.601 0.549 RESID 82 (W): C 177.480 177.480 176.451 1.029 RESID 82 (W): CA 57.260 57.260 56.784 0.476 RESID 82 (W): H 8.480 8.480 7.923 0.557 RESID 83 (T): N 118.050 118.050 119.801 -1.751 RESID 83 (T): HA 4.820 4.820 4.682 0.138 RESID 83 (T): C 173.630 173.630 173.926 -0.296 RESID 83 (T): CA 60.470 60.470 61.569 -1.099 RESID 83 (T): CB 72.050 72.050 71.417 0.633 RESID 83 (T): H 9.280 9.280 8.871 0.409 RESID 84 (V): N 125.990 125.990 123.307 2.683 RESID 84 (V): HA 4.530 4.530 4.400 0.130 RESID 84 (V): C 175.440 175.440 175.142 0.298 RESID 84 (V): CA 64.280 64.280 63.262 1.018 RESID 84 (V): CB 31.630 31.630 31.346 0.284 RESID 84 (V): H 9.100 9.100 8.557 0.543 RESID 85 (V): N 124.640 124.640 124.035 0.605 RESID 85 (V): HA 4.970 4.970 4.839 0.131 RESID 85 (V): CA 58.050 58.050 59.038 -0.988 RESID 85 (V): CB 35.190 35.190 33.175 2.015 RESID 85 (V): H 7.430 7.430 8.259 -0.829 RESID 86 (P): HA 4.480 4.480 4.576 -0.096 RESID 86 (P): C 175.970 175.970 176.223 -0.253 RESID 86 (P): CA 62.920 62.920 62.736 0.184 RESID 86 (P): CB 31.930 31.930 32.197 -0.267 RESID 87 (I): N 123.980 123.980 123.498 0.482 RESID 87 (I): HA 3.920 3.920 3.898 0.022 RESID 87 (I): C 175.510 175.510 175.292 0.218 RESID 87 (I): CA 60.120 60.120 59.819 0.301 RESID 87 (I): CB 37.550 37.550 36.814 0.736 RESID 87 (I): H 8.500 8.500 8.057 0.443 RESID 88 (N): N 119.050 119.050 125.647 -6.597 RESID 88 (N): HA 4.360 4.360 4.795 -0.435 RESID 88 (N): CA 52.210 52.210 52.515 -0.305 RESID 88 (N): CB 37.740 37.740 40.164 -2.424 RESID 88 (N): H 8.390 8.390 8.510 -0.120 RESID 90 (T): HA 3.800 3.800 3.925 -0.125 RESID 90 (T): C 175.860 175.860 175.602 0.258 RESID 90 (T): CA 66.300 66.300 65.888 0.412 RESID 90 (T): CB 68.380 68.380 68.825 -0.445 RESID 91 (E): N 120.430 120.430 119.875 0.555 RESID 91 (E): HA 4.110 4.110 4.053 0.057 RESID 91 (E): C 179.320 179.320 178.728 0.592 RESID 91 (E): CA 59.460 59.460 59.133 0.327 RESID 91 (E): CB 29.040 29.040 28.850 0.190 RESID 91 (E): H 9.440 9.440 8.781 0.659 RESID 92 (V): N 119.810 119.810 118.869 0.941 RESID 92 (V): HA 3.620 3.620 3.847 -0.227 RESID 92 (V): C 177.270 177.270 177.728 -0.458 RESID 92 (V): CA 65.950 65.950 65.208 0.742 RESID 92 (V): CB 31.480 31.480 31.697 -0.217 RESID 92 (V): H 7.010 7.010 7.652 -0.642 RESID 93 (V): N 120.570 120.570 120.709 -0.139 RESID 93 (V): HA 3.290 3.290 3.660 -0.370 RESID 93 (V): C 177.970 177.970 177.438 0.532 RESID 93 (V): CA 67.350 67.350 66.292 1.058 RESID 93 (V): CB 31.460 31.460 31.972 -0.512 RESID 93 (V): H 7.720 7.720 7.220 0.500 RESID 94 (E): N 118.100 118.100 119.433 -1.333 RESID 94 (E): HA 4.110 4.110 4.295 -0.185 RESID 94 (E): C 179.420 179.420 178.444 0.976 RESID 94 (E): CA 59.650 59.650 59.008 0.642 RESID 94 (E): CB 29.390 29.390 28.900 0.490 RESID 94 (E): H 8.320 8.320 8.658 -0.338 RESID 95 (R): N 120.330 120.330 120.410 -0.080 RESID 95 (R): HA 4.370 4.370 4.240 0.130 RESID 95 (R): C 179.510 179.510 178.485 1.025 RESID 95 (R): CA 57.540 57.540 58.282 -0.742 RESID 95 (R): CB 29.620 29.620 29.737 -0.117 RESID 95 (R): H 7.350 7.350 7.518 -0.168 RESID 96 (L): N 124.600 124.600 119.484 5.116 RESID 96 (L): HA 3.830 3.830 4.319 -0.489 RESID 96 (L): C 177.600 177.600 179.301 -1.701 RESID 96 (L): CA 59.290 59.290 57.409 1.881 RESID 96 (L): CB 39.600 39.600 41.385 -1.785 RESID 96 (L): H 8.600 8.600 7.635 0.965 RESID 97 (E): N 118.190 118.190 120.118 -1.928 RESID 97 (E): HA 3.740 3.740 3.959 -0.219 RESID 97 (E): C 177.630 177.630 179.140 -1.510 RESID 97 (E): CA 60.440 60.440 59.793 0.647 RESID 97 (E): CB 28.220 28.220 29.380 -1.160 RESID 97 (E): H 8.540 8.540 8.000 0.540 RESID 98 (Y): N 119.160 119.160 119.550 -0.390 RESID 98 (Y): HA 4.070 4.070 4.270 -0.200 RESID 98 (Y): C 179.010 179.010 177.375 1.635 RESID 98 (Y): CA 62.120 62.120 61.052 1.068 RESID 98 (Y): CB 38.790 38.790 38.767 0.024 RESID 98 (Y): H 8.380 8.380 7.712 0.668 RESID 99 (T): N 109.220 109.220 114.865 -5.645 RESID 99 (T): HA 4.310 4.310 3.731 0.579 RESID 99 (T): C 178.320 178.320 176.824 1.496 RESID 99 (T): CA 64.890 64.890 66.371 -1.481 RESID 99 (T): CB 69.810 69.810 69.048 0.762 RESID 99 (T): H 8.480 8.480 7.991 0.489 RESID 100 (L): N 128.250 128.250 119.084 9.166 RESID 100 (L): HA 3.540 3.540 4.003 -0.463 RESID 100 (L): C 177.870 177.870 178.418 -0.548 RESID 100 (L): CA 58.200 58.200 57.577 0.623 RESID 100 (L): CB 41.460 41.460 40.315 1.145 RESID 100 (L): H 8.200 8.200 8.264 -0.064 RESID 101 (R): N 118.550 118.550 119.820 -1.270 RESID 101 (R): HA 3.610 3.610 3.939 -0.329 RESID 101 (R): C 178.930 178.930 178.669 0.261 RESID 101 (R): CA 60.460 60.460 59.068 1.392 RESID 101 (R): CB 29.290 29.290 29.765 -0.475 RESID 101 (R): H 8.440 8.440 7.790 0.650 RESID 102 (E): N 119.760 119.760 118.317 1.443 RESID 102 (E): HA 3.920 3.920 4.089 -0.169 RESID 102 (E): C 178.360 178.360 178.596 -0.236 RESID 102 (E): CA 58.950 58.950 58.344 0.606 RESID 102 (E): CB 30.020 30.020 28.982 1.038 RESID 102 (E): H 7.970 7.970 8.151 -0.181 RESID 103 (F): N 119.570 119.570 121.131 -1.561 RESID 103 (F): HA 3.920 3.920 4.036 -0.116 RESID 103 (F): C 175.350 175.350 176.860 -1.510 RESID 103 (F): CA 60.800 60.800 61.420 -0.621 RESID 103 (F): CB 39.540 39.540 39.298 0.242 RESID 103 (F): H 7.630 7.630 8.097 -0.467 RESID 104 (H): N 119.160 119.160 118.635 0.525 RESID 104 (H): HA 3.030 3.030 4.141 -1.111 RESID 104 (H): C 175.460 175.460 176.949 -1.489 RESID 104 (H): CA 60.710 60.710 60.144 0.566 RESID 104 (H): CB 31.730 31.730 30.097 1.633 RESID 104 (H): H 8.800 8.800 7.920 0.880 RESID 105 (E): N 117.900 117.900 119.092 -1.192 RESID 105 (E): HA 3.440 3.440 3.947 -0.507 RESID 105 (E): C 177.990 177.990 178.501 -0.511 RESID 105 (E): CA 59.610 59.610 59.753 -0.143 RESID 105 (E): CB 29.300 29.300 29.269 0.031 RESID 105 (E): H 7.890 7.890 7.688 0.202 RESID 106 (K): N 117.260 117.260 118.891 -1.631 RESID 106 (K): HA 3.970 3.970 3.991 -0.021 RESID 106 (K): C 179.570 179.570 178.563 1.007 RESID 106 (K): CA 58.710 58.710 58.794 -0.084 RESID 106 (K): CB 32.780 32.780 32.145 0.635 RESID 106 (K): H 6.870 6.870 7.374 -0.504 RESID 107 (L): N 123.180 123.180 121.357 1.823 RESID 107 (L): HA 3.450 3.450 3.794 -0.344 RESID 107 (L): C 177.170 177.170 178.674 -1.504 RESID 107 (L): CA 57.340 57.340 57.206 0.134 RESID 107 (L): CB 41.240 41.240 40.877 0.363 RESID 107 (L): H 8.020 8.020 7.598 0.422 RESID 108 (R): N 120.070 120.070 118.631 1.439 RESID 108 (R): HA 3.410 3.410 3.711 -0.301 RESID 108 (R): C 178.460 178.460 177.906 0.554 RESID 108 (R): CA 59.640 59.640 60.318 -0.678 RESID 108 (R): CB 29.210 29.210 29.572 -0.362 RESID 108 (R): H 8.680 8.680 7.381 1.299 RESID 109 (D): N 119.480 119.480 119.228 0.252 RESID 109 (D): HA 4.310 4.310 4.358 -0.048 RESID 109 (D): C 178.900 178.900 178.307 0.593 RESID 109 (D): CA 57.140 57.140 57.102 0.038 RESID 109 (D): CB 39.870 39.870 40.307 -0.437 RESID 109 (D): H 7.890 7.890 7.431 0.459 RESID 110 (L): N 122.740 122.740 120.708 2.032 RESID 110 (L): HA 4.100 4.100 3.961 0.140 RESID 110 (L): C 179.830 179.830 178.579 1.251 RESID 110 (L): CA 57.680 57.680 57.920 -0.240 RESID 110 (L): CB 41.290 41.290 41.805 -0.515 RESID 110 (L): H 7.650 7.650 7.278 0.372 RESID 111 (L): N 122.170 122.170 119.071 3.099 RESID 111 (L): HA 3.830 3.830 3.863 -0.033 RESID 111 (L): C 179.990 179.990 179.146 0.844 RESID 111 (L): CA 58.610 58.610 58.394 0.216 RESID 111 (L): CB 39.380 39.380 41.361 -1.981 RESID 111 (L): H 8.320 8.320 7.655 0.665 RESID 112 (I): N 122.490 122.490 119.280 3.210 RESID 112 (I): HA 3.970 3.970 3.598 0.372 RESID 112 (I): C 180.930 180.930 178.298 2.632 RESID 112 (I): CA 64.660 64.660 65.495 -0.835 RESID 112 (I): CB 37.320 37.320 37.660 -0.340 RESID 112 (I): H 8.790 8.790 8.272 0.518 RESID 113 (S): N 119.860 119.860 114.127 5.733 RESID 113 (S): HA 4.400 4.400 4.208 0.192 RESID 113 (S): C 174.520 174.520 175.883 -1.363 RESID 113 (S): CA 61.390 61.390 60.744 0.646 RESID 113 (S): CB 62.630 62.630 63.295 -0.665 RESID 113 (S): H 7.720 7.720 7.731 -0.011 RESID 114 (M): N 121.890 121.890 117.817 4.073 RESID 114 (M): HA 4.530 4.530 4.505 0.025 RESID 114 (M): C 173.850 173.850 175.222 -1.372 RESID 114 (M): CA 55.330 55.330 56.073 -0.743 RESID 114 (M): CB 34.040 34.040 33.765 0.275 RESID 114 (M): H 7.480 7.480 7.434 0.046 RESID 115 (E): N 114.160 114.160 115.466 -1.306 RESID 115 (E): HA 3.900 3.900 3.971 -0.071 RESID 115 (E): C 174.880 174.880 175.161 -0.281 RESID 115 (E): CA 57.270 57.270 56.933 0.337 RESID 115 (E): CB 26.510 26.510 27.060 -0.550 RESID 115 (E): H 8.110 8.110 7.872 0.238 RESID 116 (L): N 119.870 119.870 120.356 -0.486 RESID 116 (L): HA 4.660 4.660 4.526 0.134 RESID 116 (L): C 174.910 174.910 176.265 -1.355 RESID 116 (L): CA 53.100 53.100 53.205 -0.105 RESID 116 (L): CB 45.570 45.570 42.849 2.721 RESID 116 (L): H 7.970 7.970 8.049 -0.079 RESID 117 (A): N 123.730 123.730 127.457 -3.727 RESID 117 (A): HA 4.450 4.450 4.303 0.147 RESID 117 (A): C 174.870 174.870 175.748 -0.878 RESID 117 (A): CA 50.870 50.870 52.234 -1.364 RESID 117 (A): CB 20.700 20.700 19.967 0.733 RESID 117 (A): H 7.530 7.530 8.332 -0.802 RESID 118 (L): N 121.610 121.610 121.620 -0.010 RESID 118 (L): HA 5.480 5.480 5.253 0.227 RESID 118 (L): C 175.560 175.560 175.898 -0.338 RESID 118 (L): CA 53.840 53.840 54.110 -0.270 RESID 118 (L): CB 43.490 43.490 45.761 -2.271 RESID 118 (L): H 8.250 8.250 8.398 -0.148 RESID 119 (E): N 127.300 127.300 124.109 3.191 RESID 119 (E): HA 5.120 5.120 4.979 0.141 RESID 119 (E): C 171.510 171.510 174.031 -2.521 RESID 119 (E): CA 52.970 52.970 53.561 -0.591 RESID 119 (E): CB 32.870 32.870 29.922 2.949 RESID 119 (E): H 8.730 8.730 8.721 0.009 RESID 120 (P): HA 4.570 4.570 4.619 -0.049 RESID 120 (P): C 176.420 176.420 176.805 -0.385 RESID 120 (P): CA 61.760 61.760 62.515 -0.755 RESID 120 (P): CB 32.390 32.390 32.750 -0.360 RESID 121 (S): N 117.040 117.040 113.172 3.868 RESID 121 (S): HA 4.060 4.060 4.411 -0.351 RESID 121 (S): C 175.150 175.150 176.111 -0.961 RESID 121 (S): CA 59.230 59.230 57.550 1.680 RESID 121 (S): CB 62.970 62.970 64.217 -1.247 RESID 121 (S): H 8.690 8.690 8.151 0.539 RESID 122 (D): N 124.140 124.140 122.371 1.769 RESID 122 (D): HA 4.370 4.370 4.473 -0.103 RESID 122 (D): C 176.240 176.240 175.961 0.279 RESID 122 (D): CA 57.100 57.100 56.681 0.419 RESID 122 (D): CB 40.190 40.190 40.626 -0.436 RESID 122 (D): H 8.830 8.830 8.898 -0.068 RESID 123 (D): N 115.720 115.720 118.166 -2.446 RESID 123 (D): HA 4.620 4.620 4.730 -0.110 RESID 123 (D): C 174.850 174.850 174.865 -0.015 RESID 123 (D): CA 52.790 52.790 53.946 -1.156 RESID 123 (D): CB 40.270 40.270 39.907 0.363 RESID 123 (D): H 8.210 8.210 8.229 -0.019 RESID 124 (F): N 122.440 122.440 121.063 1.377 RESID 124 (F): HA 5.030 5.030 4.869 0.161 RESID 124 (F): C 174.040 174.040 174.550 -0.510 RESID 124 (F): CA 56.040 56.040 57.328 -1.288 RESID 124 (F): CB 42.170 42.170 39.116 3.054 RESID 124 (F): H 8.060 8.060 7.526 0.534 RESID 125 (N): N 126.850 126.850 124.717 2.133 RESID 125 (N): HA 4.740 4.740 4.596 0.144 RESID 125 (N): C 175.070 175.070 173.718 1.352 RESID 125 (N): CA 53.430 53.430 53.376 0.054 RESID 125 (N): CB 39.730 39.730 39.838 -0.108 RESID 125 (N): H 7.700 7.700 8.847 -1.147 RESID 126 (D): N 120.330 120.330 118.051 2.279 RESID 126 (D): HA 4.130 4.130 4.499 -0.369 RESID 126 (D): C 176.280 176.280 174.760 1.520 RESID 126 (D): CA 56.030 56.030 53.448 2.582 RESID 126 (D): CB 39.100 39.100 41.779 -2.679 RESID 126 (D): H 7.300 7.300 7.614 -0.314 RESID 127 (E): N 127.840 127.840 119.383 8.457 RESID 127 (E): HA 4.360 4.360 4.201 0.159 RESID 127 (E): CA 55.470 55.470 56.387 -0.917 RESID 127 (E): H 8.320 8.320 8.365 -0.045 RESID 128 (P): HA 4.670 4.670 4.489 0.181 RESID 128 (P): C 176.010 176.010 176.399 -0.389 RESID 128 (P): CA 63.630 63.630 62.545 1.085 RESID 128 (P): CB 31.940 31.940 32.648 -0.708 RESID 129 (V): N 122.940 122.940 121.329 1.611 RESID 129 (V): HA 3.990 3.990 3.885 0.105 RESID 129 (V): C 173.650 173.650 175.869 -2.219 RESID 129 (V): CA 60.980 60.980 62.625 -1.645 RESID 129 (V): CB 32.130 32.130 32.826 -0.696 RESID 129 (V): H 7.990 7.990 8.126 -0.136 RESID 130 (K): N 124.620 124.620 129.079 -4.459 RESID 130 (K): HA 4.510 4.510 4.140 0.370 RESID 130 (K): C 174.900 174.900 176.574 -1.674 RESID 130 (K): CA 53.150 53.150 56.556 -3.406 RESID 130 (K): CB 34.510 34.510 31.485 3.025 RESID 130 (K): H 8.240 8.240 8.448 -0.208 RESID 131 (L): HA 3.800 3.800 4.295 -0.495 RESID 131 (L): C 178.400 178.400 177.747 0.653 RESID 131 (L): CA 56.050 56.050 56.426 -0.376 RESID 131 (L): CB 40.800 40.800 42.166 -1.366 RESID 132 (S): N 115.550 115.550 114.175 1.375 RESID 132 (S): HA 4.610 4.610 4.480 0.130 RESID 132 (S): C 172.970 172.970 173.937 -0.967 RESID 132 (S): CA 58.620 58.620 57.687 0.933 RESID 132 (S): CB 63.310 63.310 61.727 1.583 RESID 132 (S): H 9.070 9.070 8.031 1.039 N HA C CA CB H RESID 3 (L): 3.016 0.121 -0.810 -0.479 -1.013 0.301 RESID 4 (P): ----- 0.036 ----- 0.920 0.206 ----- RESID 5 (S): ----- 0.187 -0.272 0.956 -0.284 ----- RESID 6 (G): 1.824 ----- -1.153 -0.469 ----- 0.866 RESID 7 (H): -2.082 -0.272 ----- 2.597 0.663 -0.645 RESID 8 (P): ----- 0.260 0.839 -0.297 -1.008 ----- RESID 9 (K): 2.285 -0.149 -0.748 0.235 ----- 0.253 RESID 10 (S): -2.774 -0.083 0.164 -0.558 ----- 0.617 RESID 11 (R): 1.407 0.031 -0.511 -0.595 0.384 -1.309 RESID 12 (L): 0.966 -0.235 -0.640 -2.063 -2.395 -0.142 RESID 13 (I): -0.582 0.139 0.727 0.556 -0.151 0.027 RESID 14 (K): 2.744 0.023 0.406 1.590 0.079 0.041 RESID 15 (K): 0.096 0.159 0.106 -0.575 -0.317 0.352 RESID 16 (F): -0.855 0.477 2.833 -3.713 0.536 0.515 RESID 17 (T): 4.036 0.014 -0.674 1.649 0.838 1.200 RESID 18 (A): -1.111 0.094 0.363 -0.105 -0.062 -0.420 RESID 19 (L): -0.189 -0.044 0.484 2.685 0.518 0.066 RESID 20 (G): -3.279 ----- ----- -0.956 ----- 0.200 RESID 21 (P): ----- 0.438 -1.755 0.671 -3.291 ----- RESID 22 (Y): 4.232 0.717 0.825 0.404 3.229 -0.139 RESID 23 (I): -2.233 -0.130 -2.264 1.696 -0.628 0.318 RESID 24 (R): -0.262 ----- 1.638 -4.322 ----- -0.728 RESID 25 (E): -0.211 -0.514 0.017 5.440 -0.727 1.410 RESID 26 (G): -4.553 ----- 0.096 0.537 ----- -0.361 RESID 27 (Q): -1.185 0.092 -1.474 -2.526 0.176 -0.958 RESID 28 (C): 6.147 -0.285 -1.834 0.716 -1.681 -0.271 RESID 29 (E): 0.115 0.263 -0.099 -1.242 0.140 -0.321 RESID 31 (N): ----- -0.241 ----- -0.041 -0.222 ----- RESID 32 (R): ----- 1.121 ----- 0.102 1.459 ----- RESID 34 (F): ----- 0.649 -1.721 0.009 2.548 ----- RESID 35 (F): 3.372 0.784 -0.016 -1.519 1.084 1.308 RESID 36 (D): -1.479 0.432 ----- 1.903 0.198 1.223 RESID 37 (C): ----- -0.422 0.192 0.256 -2.442 ----- RESID 38 (L): 5.054 -0.489 -0.628 -1.092 -6.080 0.054 RESID 39 (A): -1.610 -0.365 2.157 2.640 0.114 -1.048 RESID 40 (V): -0.592 0.336 0.162 -0.202 0.410 0.715 RESID 41 (C): ----- -0.526 -0.252 0.994 0.539 ----- RESID 42 (V): 5.001 -0.473 1.014 2.706 0.045 0.747 RESID 43 (N): -2.777 -0.002 1.059 -0.113 1.260 -0.108 RESID 44 (V): -1.550 0.006 -0.813 -1.180 -1.393 0.132 RESID 45 (K): 3.024 0.079 ----- 0.463 -0.378 -0.327 RESID 46 (P): ----- -0.052 -1.265 0.722 -0.491 ----- RESID 47 (A): 4.066 0.085 -1.823 -0.308 -1.054 -0.007 RESID 48 (P): ----- -0.461 0.131 1.321 0.108 ----- RESID 49 (E): -3.530 0.128 -0.643 -0.380 -0.489 0.335 RESID 50 (K): 3.869 -0.054 -1.194 -0.466 0.004 0.973 RESID 51 (R): -1.313 -0.018 -1.363 -0.150 0.844 -0.327 RESID 52 (E): -1.199 0.074 0.307 -0.660 ----- 0.647 RESID 53 (F): -3.917 -0.078 0.318 0.849 0.387 0.056 RESID 54 (W): 1.764 1.150 2.430 -1.027 1.148 0.681 RESID 55 (G): 0.324 ----- ----- 2.731 ----- 1.161 RESID 57 (W): ----- 0.800 ----- 1.666 ----- ----- RESID 58 (M): 1.969 -0.541 ----- 0.208 0.822 1.098 RESID 59 (E): ----- 0.706 0.247 -0.571 ----- ----- RESID 60 (L): 5.106 1.063 0.961 -1.019 1.987 1.314 RESID 61 (E): 3.453 0.614 -0.721 0.145 0.020 0.364 RESID 62 (A): 0.034 0.127 -1.605 0.235 2.489 0.446 RESID 63 (Q): -0.652 0.507 -1.900 -1.409 0.271 0.581 RESID 64 (E): -0.101 -0.520 -0.262 2.301 -0.414 0.227 RESID 65 (K): -4.376 0.186 1.376 -0.933 1.254 0.508 RESID 66 (R): -0.894 0.710 -0.269 -2.265 0.862 0.375 RESID 67 (F): 2.704 0.731 1.697 -1.469 -2.375 0.302 RESID 68 (T): -4.869 0.917 2.618 -1.493 -0.437 0.650 RESID 69 (Y): -5.498 1.080 0.486 -0.973 4.234 -0.928 RESID 70 (R): -7.825 1.220 0.541 1.115 -0.734 -0.284 RESID 71 (Y): -1.511 ----- ----- -0.585 ----- 1.411 RESID 72 (Q): ----- -0.357 ----- 0.026 -1.896 ----- RESID 73 (F): ----- 0.959 1.723 -3.729 -0.598 ----- RESID 74 (G): -1.767 ----- ----- 2.347 ----- 1.614 RESID 75 (L): ----- 0.483 -0.314 -1.030 0.806 ----- RESID 76 (F): 9.539 -0.810 1.001 0.899 ----- 0.879 RESID 77 (D): -1.963 -0.231 1.928 0.327 -1.744 -0.619 RESID 78 (K): -1.152 0.235 0.256 -0.697 -1.401 0.796 RESID 79 (E): 3.090 -0.011 -0.814 -0.861 -0.800 0.240 RESID 80 (G): 2.349 ----- -0.667 0.705 ----- -0.061 RESID 81 (N): -1.773 0.533 -1.515 -2.281 1.634 -0.191 RESID 82 (W): -2.775 0.549 1.029 0.476 ----- 0.557 RESID 83 (T): -1.751 0.138 -0.296 -1.099 0.633 0.409 RESID 84 (V): 2.683 0.130 0.298 1.018 0.284 0.543 RESID 85 (V): 0.605 0.131 ----- -0.988 2.015 -0.829 RESID 86 (P): ----- -0.096 -0.253 0.184 -0.267 ----- RESID 87 (I): 0.482 0.022 0.218 0.301 0.736 0.443 RESID 88 (N): -6.597 -0.435 ----- -0.305 -2.424 -0.120 RESID 90 (T): ----- -0.125 0.258 0.412 -0.445 ----- RESID 91 (E): 0.555 0.057 0.592 0.327 0.190 0.659 RESID 92 (V): 0.941 -0.227 -0.458 0.742 -0.217 -0.642 RESID 93 (V): -0.139 -0.370 0.532 1.058 -0.512 0.500 RESID 94 (E): -1.333 -0.185 0.976 0.642 0.490 -0.338 RESID 95 (R): -0.080 0.130 1.025 -0.742 -0.117 -0.168 RESID 96 (L): 5.116 -0.489 -1.701 1.881 -1.785 0.965 RESID 97 (E): -1.928 -0.219 -1.510 0.647 -1.160 0.540 RESID 98 (Y): -0.390 -0.200 1.635 1.068 0.024 0.668 RESID 99 (T): -5.645 0.579 1.496 -1.481 0.762 0.489 RESID 100 (L): 9.166 -0.463 -0.548 0.623 1.145 -0.064 RESID 101 (R): -1.270 -0.329 0.261 1.392 -0.475 0.650 RESID 102 (E): 1.443 -0.169 -0.236 0.606 1.038 -0.181 RESID 103 (F): -1.561 -0.116 -1.510 -0.621 0.242 -0.467 RESID 104 (H): 0.525 -1.111 -1.489 0.566 1.633 0.880 RESID 105 (E): -1.192 -0.507 -0.511 -0.143 0.031 0.202 RESID 106 (K): -1.631 -0.021 1.007 -0.084 0.635 -0.504 RESID 107 (L): 1.823 -0.344 -1.504 0.134 0.363 0.422 RESID 108 (R): 1.439 -0.301 0.554 -0.678 -0.362 1.299 RESID 109 (D): 0.252 -0.048 0.593 0.038 -0.437 0.459 RESID 110 (L): 2.032 0.140 1.251 -0.240 -0.515 0.372 RESID 111 (L): 3.099 -0.033 0.844 0.216 -1.981 0.665 RESID 112 (I): 3.210 0.372 2.632 -0.835 -0.340 0.518 RESID 113 (S): 5.733 0.192 -1.363 0.646 -0.665 -0.011 RESID 114 (M): 4.073 0.025 -1.372 -0.743 0.275 0.046 RESID 115 (E): -1.306 -0.071 -0.281 0.337 -0.550 0.238 RESID 116 (L): -0.486 0.134 -1.355 -0.105 2.721 -0.079 RESID 117 (A): -3.727 0.147 -0.878 -1.364 0.733 -0.802 RESID 118 (L): -0.010 0.227 -0.338 -0.270 -2.271 -0.148 RESID 119 (E): 3.191 0.141 -2.521 -0.591 2.949 0.009 RESID 120 (P): ----- -0.049 -0.385 -0.755 -0.360 ----- RESID 121 (S): 3.868 -0.351 -0.961 1.680 -1.247 0.539 RESID 122 (D): 1.769 -0.103 0.279 0.419 -0.436 -0.068 RESID 123 (D): -2.446 -0.110 -0.015 -1.156 0.363 -0.019 RESID 124 (F): 1.377 0.161 -0.510 -1.288 3.054 0.534 RESID 125 (N): 2.133 0.144 1.352 0.054 -0.108 -1.147 RESID 126 (D): 2.279 -0.369 1.520 2.582 -2.679 -0.314 RESID 127 (E): 8.457 0.159 ----- -0.917 ----- -0.045 RESID 128 (P): ----- 0.181 -0.389 1.085 -0.708 ----- RESID 129 (V): 1.611 0.105 -2.219 -1.645 -0.696 -0.136 RESID 130 (K): -4.459 0.370 -1.674 -3.406 3.025 -0.208 RESID 131 (L): ----- -0.495 0.653 -0.376 -1.366 ----- RESID 132 (S): 1.375 0.130 -0.967 0.933 1.583 1.039 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 106 Average Difference: -0.457 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 131 Average Difference: -0.089 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 111 Average Difference: 0.066 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 127 Average Difference: -0.017 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 111 Average Difference: 0.017 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 106 Average Difference: -0.227 +/- 0.609 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 113.900 4.380 RESID 2 (T): HA 4.550 4.550 4.441 0.109 RESID 2 (T): C 174.150 174.150 174.985 -0.835 RESID 2 (T): CA 61.600 61.600 61.854 -0.254 RESID 2 (T): CB 69.970 69.970 69.594 0.377 RESID 2 (T): H 8.470 8.470 8.248 0.222 RESID 3 (L): N 125.130 125.130 121.308 3.822 RESID 3 (L): HA 4.660 4.660 4.595 0.065 RESID 3 (L): C 176.690 176.690 177.938 -1.248 RESID 3 (L): CA 53.540 53.540 53.446 0.094 RESID 3 (L): CB 40.050 40.050 40.985 -0.935 RESID 3 (L): H 8.580 8.580 8.224 0.356 RESID 4 (P): HA 4.360 4.360 4.325 0.035 RESID 4 (P): CA 65.470 65.470 64.688 0.782 RESID 4 (P): CB 31.890 31.890 31.699 0.191 RESID 5 (S): HA 4.580 4.580 4.256 0.324 RESID 5 (S): C 175.510 175.510 175.379 0.131 RESID 5 (S): CA 59.410 59.410 58.609 0.801 RESID 5 (S): CB 63.110 63.110 63.026 0.084 RESID 6 (G): N 112.010 112.010 109.284 2.726 RESID 6 (G): C 173.300 173.300 174.863 -1.563 RESID 6 (G): CA 44.530 44.530 44.931 -0.401 RESID 6 (G): H 8.620 8.620 7.626 0.994 RESID 7 (H): N 119.440 119.440 121.270 -1.830 RESID 7 (H): HA 4.680 4.680 4.986 -0.306 RESID 7 (H): CA 56.340 56.340 53.225 3.115 RESID 7 (H): CB 31.030 31.030 29.929 1.101 RESID 7 (H): H 7.170 7.170 7.740 -0.570 RESID 8 (P): HA 4.790 4.790 4.515 0.275 RESID 8 (P): C 178.140 178.140 177.474 0.666 RESID 8 (P): CA 62.850 62.850 62.976 -0.126 RESID 8 (P): CB 31.980 31.980 33.133 -1.153 RESID 9 (K): N 127.570 127.570 126.470 1.100 RESID 9 (K): HA 4.170 4.170 4.237 -0.067 RESID 9 (K): C 178.050 178.050 178.517 -0.467 RESID 9 (K): CA 60.830 60.830 60.406 0.424 RESID 9 (K): H 9.000 9.000 8.911 0.089 RESID 10 (S): N 113.610 113.610 114.219 -0.609 RESID 10 (S): HA 4.120 4.120 4.287 -0.167 RESID 10 (S): C 176.750 176.750 176.553 0.197 RESID 10 (S): CA 61.050 61.050 61.389 -0.339 RESID 10 (S): H 9.170 9.170 8.391 0.779 RESID 11 (R): N 122.220 122.220 121.315 0.905 RESID 11 (R): HA 4.150 4.150 4.226 -0.076 RESID 11 (R): C 177.890 177.890 178.010 -0.120 RESID 11 (R): CA 58.280 58.280 58.541 -0.261 RESID 11 (R): CB 30.010 30.010 29.782 0.229 RESID 11 (R): H 7.100 7.100 7.993 -0.893 RESID 12 (L): N 121.360 121.360 121.574 -0.214 RESID 12 (L): HA 3.570 3.570 3.679 -0.109 RESID 12 (L): C 177.890 177.890 178.451 -0.561 RESID 12 (L): CA 56.000 56.000 57.962 -1.962 RESID 12 (L): CB 39.440 39.440 41.149 -1.709 RESID 12 (L): H 7.220 7.220 8.190 -0.970 RESID 13 (I): N 118.920 118.920 119.061 -0.141 RESID 13 (I): HA 3.770 3.770 3.631 0.139 RESID 13 (I): C 179.060 179.060 178.652 0.408 RESID 13 (I): CA 65.130 65.130 64.725 0.405 RESID 13 (I): CB 36.430 36.430 36.599 -0.169 RESID 13 (I): H 8.590 8.590 8.632 -0.042 RESID 14 (K): N 121.950 121.950 119.546 2.404 RESID 14 (K): HA 4.130 4.130 4.018 0.112 RESID 14 (K): C 179.810 179.810 179.152 0.658 RESID 14 (K): CA 60.060 60.060 58.749 1.311 RESID 14 (K): CB 32.080 32.080 32.151 -0.071 RESID 14 (K): H 7.730 7.730 7.491 0.239 RESID 15 (K): N 119.750 119.750 119.306 0.444 RESID 15 (K): HA 4.120 4.120 3.953 0.167 RESID 15 (K): C 179.700 179.700 179.487 0.213 RESID 15 (K): CA 58.730 58.730 59.290 -0.560 RESID 15 (K): CB 31.950 31.950 32.346 -0.396 RESID 15 (K): H 7.800 7.800 7.968 -0.168 RESID 16 (F): N 117.660 117.660 117.949 -0.289 RESID 16 (F): HA 4.760 4.760 4.269 0.491 RESID 16 (F): C 180.960 180.960 178.103 2.857 RESID 16 (F): CA 56.640 56.640 60.029 -3.389 RESID 16 (F): CB 38.800 38.800 38.056 0.744 RESID 16 (F): H 9.130 9.130 8.572 0.558 RESID 17 (T): N 120.130 120.130 115.554 4.576 RESID 17 (T): HA 4.370 4.370 4.048 0.322 RESID 17 (T): C 175.550 175.550 176.075 -0.525 RESID 17 (T): CA 66.840 66.840 66.171 0.669 RESID 17 (T): CB 68.920 68.920 68.207 0.713 RESID 17 (T): H 8.940 8.940 7.656 1.284 RESID 18 (A): N 122.170 122.170 123.203 -1.033 RESID 18 (A): HA 4.380 4.380 4.233 0.147 RESID 18 (A): C 178.110 178.110 177.895 0.215 RESID 18 (A): CA 53.390 53.390 53.796 -0.406 RESID 18 (A): CB 18.300 18.300 18.433 -0.133 RESID 18 (A): H 7.310 7.310 7.924 -0.614 RESID 19 (L): N 116.080 116.080 116.504 -0.424 RESID 19 (L): HA 4.370 4.370 4.541 -0.171 RESID 19 (L): C 176.620 176.620 176.157 0.463 RESID 19 (L): CA 56.630 56.630 54.139 2.491 RESID 19 (L): CB 42.420 42.420 42.145 0.275 RESID 19 (L): H 7.580 7.580 7.845 -0.265 RESID 20 (G): N 103.280 103.280 106.631 -3.351 RESID 20 (G): CA 44.060 44.060 44.925 -0.865 RESID 20 (G): H 7.650 7.650 7.295 0.355 RESID 21 (P): HA 4.870 4.870 4.434 0.436 RESID 21 (P): C 174.850 174.850 176.499 -1.649 RESID 21 (P): CA 63.140 63.140 62.429 0.711 RESID 21 (P): CB 28.900 28.900 32.575 -3.675 RESID 22 (Y): N 120.690 120.690 118.284 2.406 RESID 22 (Y): HA 5.180 5.180 4.257 0.923 RESID 22 (Y): C 176.340 176.340 176.572 -0.232 RESID 22 (Y): CA 57.780 57.780 59.353 -1.573 RESID 22 (Y): CB 41.500 41.500 38.169 3.331 RESID 22 (Y): H 7.680 7.680 8.475 -0.795 RESID 23 (I): N 119.130 119.130 124.786 -5.656 RESID 23 (I): HA 4.120 4.120 3.892 0.228 RESID 23 (I): C 174.210 174.210 176.486 -2.276 RESID 23 (I): CA 61.830 61.830 61.222 0.608 RESID 23 (I): CB 38.500 38.500 38.201 0.299 RESID 23 (I): H 8.860 8.860 8.306 0.554 RESID 24 (R): N 126.540 126.540 129.684 -3.144 RESID 24 (R): C 177.290 177.290 175.763 1.527 RESID 24 (R): CA 52.090 52.090 55.658 -3.568 RESID 24 (R): H 8.100 8.100 8.457 -0.357 RESID 25 (E): N 126.990 126.990 124.941 2.049 RESID 25 (E): HA 4.100 4.100 4.595 -0.495 RESID 25 (E): C 176.780 176.780 176.383 0.397 RESID 25 (E): CA 60.860 60.860 56.139 4.721 RESID 25 (E): CB 29.650 29.650 30.273 -0.623 RESID 25 (E): H 9.400 9.400 7.993 1.407 RESID 26 (G): N 109.830 109.830 108.562 1.268 RESID 26 (G): C 174.380 174.380 173.637 0.743 RESID 26 (G): CA 45.520 45.520 44.086 1.434 RESID 26 (G): H 8.070 8.070 8.501 -0.431 RESID 27 (Q): N 117.670 117.670 119.157 -1.487 RESID 27 (Q): HA 4.310 4.310 4.487 -0.177 RESID 27 (Q): C 175.350 175.350 175.009 0.341 RESID 27 (Q): CA 55.320 55.320 55.116 0.204 RESID 27 (Q): CB 29.340 29.340 28.515 0.825 RESID 27 (Q): H 7.690 7.690 8.539 -0.849 RESID 28 (C): N 119.770 119.770 118.254 1.516 RESID 28 (C): HA 4.540 4.540 4.180 0.360 RESID 28 (C): C 173.480 173.480 174.112 -0.632 RESID 28 (C): CA 58.810 58.810 59.974 -1.164 RESID 28 (C): CB 27.070 27.070 26.869 0.201 RESID 28 (C): H 7.510 7.510 8.701 -1.191 RESID 29 (E): N 124.370 124.370 119.548 4.822 RESID 29 (E): HA 4.540 4.540 4.488 0.052 RESID 29 (E): C 174.810 174.810 175.157 -0.347 RESID 29 (E): CA 55.560 55.560 55.505 0.055 RESID 29 (E): CB 30.030 30.030 31.915 -1.885 RESID 29 (E): H 7.840 7.840 7.943 -0.103 RESID 31 (N): HA 4.580 4.580 4.662 -0.082 RESID 31 (N): CA 53.450 53.450 52.409 1.041 RESID 31 (N): CB 39.200 39.200 39.997 -0.797 RESID 32 (R): HA 5.510 5.510 4.494 1.016 RESID 32 (R): CA 55.050 55.050 54.173 0.877 RESID 32 (R): CB 33.480 33.480 30.739 2.741 RESID 34 (F): HA 5.240 5.240 4.920 0.320 RESID 34 (F): C 172.210 172.210 173.844 -1.634 RESID 34 (F): CA 57.690 57.690 56.467 1.223 RESID 34 (F): CB 44.100 44.100 42.057 2.043 RESID 35 (F): N 125.800 125.800 125.528 0.272 RESID 35 (F): HA 5.170 5.170 4.498 0.672 RESID 35 (F): C 173.110 173.110 173.595 -0.485 RESID 35 (F): CA 54.860 54.860 56.411 -1.551 RESID 35 (F): CB 43.250 43.250 42.078 1.172 RESID 35 (F): H 8.660 8.660 8.435 0.225 RESID 36 (D): N 120.960 120.960 123.517 -2.557 RESID 36 (D): HA 4.580 4.580 4.044 0.536 RESID 36 (D): CA 54.160 54.160 52.177 1.983 RESID 36 (D): CB 41.030 41.030 40.307 0.723 RESID 36 (D): H 9.370 9.370 8.310 1.060 RESID 37 (C): HA 3.990 3.990 4.715 -0.725 RESID 37 (C): C 173.460 173.460 173.931 -0.471 RESID 37 (C): CA 57.610 57.610 57.198 0.412 RESID 37 (C): CB 27.170 27.170 29.566 -2.396 RESID 38 (L): N 131.890 131.890 126.194 5.696 RESID 38 (L): HA 4.210 4.210 4.813 -0.603 RESID 38 (L): C 175.570 175.570 176.970 -1.400 RESID 38 (L): CA 53.530 53.530 54.158 -0.628 RESID 38 (L): CB 37.270 37.270 42.124 -4.854 RESID 38 (L): H 8.430 8.430 8.736 -0.306 RESID 39 (A): N 127.100 127.100 129.831 -2.731 RESID 39 (A): HA 4.340 4.340 4.530 -0.190 RESID 39 (A): C 178.500 178.500 176.856 1.644 RESID 39 (A): CA 55.380 55.380 52.921 2.459 RESID 39 (A): CB 21.110 21.110 20.512 0.598 RESID 39 (A): H 7.960 7.960 8.511 -0.551 RESID 40 (V): N 116.260 116.260 117.058 -0.798 RESID 40 (V): HA 4.620 4.620 4.589 0.031 RESID 40 (V): C 173.990 173.990 174.471 -0.481 RESID 40 (V): CA 60.940 60.940 60.182 0.758 RESID 40 (V): CB 36.480 36.480 35.547 0.933 RESID 40 (V): H 8.590 8.590 7.874 0.716 RESID 41 (C): HA 3.880 3.880 5.063 -1.183 RESID 41 (C): C 174.640 174.640 174.925 -0.285 RESID 41 (C): CA 59.280 59.280 57.846 1.435 RESID 41 (C): CB 26.700 26.700 29.303 -2.603 RESID 42 (V): N 131.320 131.320 124.641 6.679 RESID 42 (V): HA 3.480 3.480 4.106 -0.626 RESID 42 (V): C 176.270 176.270 175.497 0.773 RESID 42 (V): CA 65.390 65.390 62.814 2.576 RESID 42 (V): CB 31.840 31.840 31.953 -0.113 RESID 42 (V): H 8.610 8.610 8.208 0.402 RESID 43 (N): N 116.070 116.070 116.959 -0.889 RESID 43 (N): HA 4.790 4.790 4.817 -0.027 RESID 43 (N): C 175.160 175.160 173.461 1.699 RESID 43 (N): CA 52.690 52.690 53.607 -0.917 RESID 43 (N): CB 39.940 39.940 40.069 -0.129 RESID 43 (N): H 7.280 7.280 7.598 -0.318 RESID 44 (V): N 121.350 121.350 122.343 -0.993 RESID 44 (V): HA 4.120 4.120 4.234 -0.114 RESID 44 (V): C 175.460 175.460 176.283 -0.823 RESID 44 (V): CA 61.930 61.930 61.154 0.776 RESID 44 (V): CB 31.630 31.630 32.305 -0.675 RESID 44 (V): H 8.520 8.520 8.618 -0.098 RESID 45 (K): N 123.190 123.190 120.348 2.842 RESID 45 (K): HA 4.210 4.210 4.265 -0.055 RESID 45 (K): CA 59.080 59.080 58.036 1.044 RESID 45 (K): CB 30.500 30.500 30.145 0.355 RESID 45 (K): H 8.100 8.100 7.869 0.231 RESID 46 (P): HA 4.370 4.370 4.451 -0.081 RESID 46 (P): C 174.380 174.380 176.164 -1.784 RESID 46 (P): CA 63.060 63.060 62.277 0.783 RESID 46 (P): CB 31.660 31.660 31.941 -0.281 RESID 47 (A): N 124.500 124.500 121.030 3.470 RESID 47 (A): HA 4.470 4.470 4.261 0.209 RESID 47 (A): C 176.130 176.130 178.097 -1.967 RESID 47 (A): CA 50.740 50.740 51.660 -0.920 RESID 47 (A): CB 17.300 17.300 18.242 -0.942 RESID 47 (A): H 8.300 8.300 8.482 -0.182 RESID 48 (P): HA 3.810 3.810 4.224 -0.414 RESID 48 (P): C 178.270 178.270 178.191 0.079 RESID 48 (P): CA 66.150 66.150 64.758 1.392 RESID 48 (P): CB 31.990 31.990 31.874 0.116 RESID 49 (E): N 116.300 116.300 117.651 -1.351 RESID 49 (E): HA 4.290 4.290 4.042 0.248 RESID 49 (E): C 176.550 176.550 176.788 -0.238 RESID 49 (E): CA 58.120 58.120 58.550 -0.430 RESID 49 (E): CB 28.290 28.290 28.462 -0.172 RESID 49 (E): H 9.390 9.390 8.711 0.679 RESID 50 (K): N 120.030 120.030 117.922 2.108 RESID 50 (K): HA 4.460 4.460 4.413 0.047 RESID 50 (K): C 175.070 175.070 175.372 -0.302 RESID 50 (K): CA 54.670 54.670 55.019 -0.349 RESID 50 (K): CB 33.170 33.170 32.864 0.306 RESID 50 (K): H 8.350 8.350 7.281 1.069 RESID 51 (R): N 119.720 119.720 122.324 -2.604 RESID 51 (R): HA 4.300 4.300 4.406 -0.106 RESID 51 (R): C 174.530 174.530 174.700 -0.170 RESID 51 (R): CA 56.690 56.690 55.811 0.879 RESID 51 (R): CB 32.000 32.000 31.547 0.453 RESID 51 (R): H 7.220 7.220 7.361 -0.141 RESID 52 (E): N 119.700 119.700 123.290 -3.590 RESID 52 (E): HA 4.690 4.690 4.112 0.578 RESID 52 (E): C 175.260 175.260 174.677 0.583 RESID 52 (E): CA 54.730 54.730 54.694 0.036 RESID 52 (E): H 8.690 8.690 7.688 1.002 RESID 53 (F): N 116.950 116.950 117.606 -0.656 RESID 53 (F): HA 5.160 5.160 4.795 0.365 RESID 53 (F): C 174.970 174.970 174.630 0.340 RESID 53 (F): CA 56.960 56.960 56.151 0.809 RESID 53 (F): CB 44.210 44.210 42.420 1.790 RESID 53 (F): H 8.590 8.590 7.719 0.871 RESID 54 (W): N 123.100 123.100 119.262 3.838 RESID 54 (W): HA 5.900 5.900 4.863 1.037 RESID 54 (W): C 177.820 177.820 176.299 1.521 RESID 54 (W): CA 56.240 56.240 57.132 -0.892 RESID 54 (W): CB 31.870 31.870 31.796 0.074 RESID 54 (W): H 9.520 9.520 9.070 0.450 RESID 55 (G): N 110.840 110.840 107.516 3.324 RESID 55 (G): CA 47.240 47.240 45.207 2.033 RESID 55 (G): H 9.550 9.550 8.741 0.809 RESID 57 (W): HA 5.210 5.210 4.457 0.753 RESID 57 (W): CA 57.700 57.700 56.116 1.584 RESID 58 (M): N 122.630 122.630 123.706 -1.076 RESID 58 (M): HA 4.370 4.370 5.537 -1.167 RESID 58 (M): CA 55.230 55.230 54.102 1.128 RESID 58 (M): CB 35.910 35.910 34.523 1.387 RESID 58 (M): H 9.680 9.680 8.776 0.904 RESID 59 (E): HA 5.430 5.430 4.752 0.678 RESID 59 (E): C 175.570 175.570 175.097 0.473 RESID 59 (E): CA 54.260 54.260 55.097 -0.837 RESID 60 (L): N 126.920 126.920 121.284 5.636 RESID 60 (L): HA 6.060 6.060 5.253 0.807 RESID 60 (L): C 176.470 176.470 174.914 1.556 RESID 60 (L): CA 52.610 52.610 53.452 -0.841 RESID 60 (L): CB 47.480 47.480 45.967 1.513 RESID 60 (L): H 9.610 9.610 8.574 1.036 RESID 61 (E): N 123.560 123.560 120.914 2.646 RESID 61 (E): HA 5.180 5.180 4.490 0.690 RESID 61 (E): C 174.930 174.930 174.982 -0.052 RESID 61 (E): CA 55.050 55.050 54.936 0.114 RESID 61 (E): CB 32.200 32.200 33.231 -1.031 RESID 61 (E): H 9.070 9.070 7.840 1.230 RESID 62 (A): N 129.830 129.830 129.427 0.403 RESID 62 (A): HA 3.120 3.120 2.991 0.129 RESID 62 (A): C 175.760 175.760 177.057 -1.297 RESID 62 (A): CA 52.680 52.680 52.656 0.024 RESID 62 (A): CB 21.330 21.330 18.514 2.816 RESID 62 (A): H 9.030 9.030 8.377 0.653 RESID 63 (Q): N 122.550 122.550 123.700 -1.150 RESID 63 (Q): HA 4.750 4.750 4.155 0.595 RESID 63 (Q): C 175.470 175.470 177.326 -1.856 RESID 63 (Q): CA 53.940 53.940 54.931 -0.991 RESID 63 (Q): CB 29.650 29.650 29.627 0.023 RESID 63 (Q): H 8.170 8.170 7.878 0.292 RESID 64 (E): N 120.760 120.760 119.732 1.028 RESID 64 (E): HA 3.550 3.550 3.963 -0.413 RESID 64 (E): C 176.740 176.740 176.273 0.467 RESID 64 (E): CA 61.340 61.340 59.178 2.162 RESID 64 (E): CB 29.620 29.620 29.938 -0.317 RESID 64 (E): H 8.730 8.730 8.583 0.147 RESID 65 (K): N 112.820 112.820 113.141 -0.321 RESID 65 (K): HA 4.630 4.630 4.357 0.273 RESID 65 (K): C 175.960 175.960 174.651 1.309 RESID 65 (K): CA 54.790 54.790 55.950 -1.159 RESID 65 (K): CB 33.300 33.300 32.606 0.694 RESID 65 (K): H 8.750 8.750 7.834 0.916 RESID 66 (R): N 115.100 115.100 116.635 -1.535 RESID 66 (R): HA 5.300 5.300 5.024 0.276 RESID 66 (R): C 172.980 172.980 173.720 -0.740 RESID 66 (R): CA 53.530 53.530 54.967 -1.437 RESID 66 (R): CB 33.000 33.000 32.630 0.370 RESID 66 (R): H 7.520 7.520 7.430 0.090 RESID 67 (F): N 119.960 119.960 117.520 2.440 RESID 67 (F): HA 5.740 5.740 4.880 0.860 RESID 67 (F): C 176.040 176.040 174.554 1.486 RESID 67 (F): CA 56.120 56.120 57.355 -1.235 RESID 67 (F): CB 41.950 41.950 44.011 -2.061 RESID 67 (F): H 9.220 9.220 8.883 0.337 RESID 68 (T): N 111.030 111.030 115.890 -4.860 RESID 68 (T): HA 6.310 6.310 4.757 1.553 RESID 68 (T): C 175.340 175.340 172.168 3.172 RESID 68 (T): CA 57.990 57.990 60.040 -2.050 RESID 68 (T): CB 70.260 70.260 70.809 -0.549 RESID 68 (T): H 9.200 9.200 8.039 1.161 RESID 69 (Y): N 115.700 115.700 125.038 -9.338 RESID 69 (Y): HA 6.090 6.090 5.146 0.944 RESID 69 (Y): C 173.310 173.310 174.406 -1.096 RESID 69 (Y): CA 55.500 55.500 56.554 -1.054 RESID 69 (Y): CB 44.600 44.600 41.703 2.897 RESID 69 (Y): H 8.190 8.190 8.301 -0.111 RESID 70 (R): N 115.070 115.070 117.874 -2.804 RESID 70 (R): HA 5.510 5.510 4.633 0.877 RESID 70 (R): C 175.220 175.220 174.316 0.904 RESID 70 (R): CA 55.150 55.150 54.536 0.614 RESID 70 (R): CB 32.780 32.780 34.936 -2.156 RESID 70 (R): H 8.160 8.160 8.599 -0.439 RESID 71 (Y): N 118.750 118.750 120.609 -1.859 RESID 71 (Y): CA 56.120 56.120 56.088 0.032 RESID 71 (Y): H 9.220 9.220 7.794 1.426 RESID 72 (Q): HA 4.420 4.420 4.423 -0.003 RESID 72 (Q): CA 54.850 54.850 54.188 0.662 RESID 72 (Q): CB 30.990 30.990 33.429 -2.439 RESID 73 (F): HA 5.830 5.830 4.450 1.380 RESID 73 (F): C 177.280 177.280 175.876 1.404 RESID 73 (F): CA 53.680 53.680 58.103 -4.423 RESID 73 (F): CB 39.800 39.800 40.240 -0.440 RESID 74 (G): N 108.520 108.520 110.203 -1.683 RESID 74 (G): CA 47.480 47.480 45.251 2.229 RESID 74 (G): H 9.350 9.350 8.110 1.240 RESID 75 (L): HA 5.370 5.370 4.956 0.414 RESID 75 (L): C 174.270 174.270 175.030 -0.760 RESID 75 (L): CA 53.790 53.790 55.226 -1.436 RESID 75 (L): CB 46.860 46.860 46.330 0.530 RESID 76 (F): N 135.230 135.230 126.859 8.371 RESID 76 (F): HA 4.340 4.340 5.205 -0.865 RESID 76 (F): C 174.690 174.690 173.560 1.130 RESID 76 (F): CA 56.900 56.900 56.929 -0.029 RESID 76 (F): H 9.840 9.840 8.536 1.304 RESID 77 (D): N 125.580 125.580 127.010 -1.430 RESID 77 (D): HA 4.330 4.330 4.566 -0.236 RESID 77 (D): C 178.310 178.310 176.400 1.910 RESID 77 (D): CA 52.750 52.750 53.081 -0.331 RESID 77 (D): CB 42.460 42.460 43.912 -1.452 RESID 77 (D): H 7.940 7.940 8.422 -0.482 RESID 78 (K): N 116.610 116.610 119.586 -2.976 RESID 78 (K): HA 4.090 4.090 4.004 0.086 RESID 78 (K): C 176.910 176.910 177.596 -0.686 RESID 78 (K): CA 57.580 57.580 58.801 -1.221 RESID 78 (K): CB 31.030 31.030 32.325 -1.295 RESID 78 (K): H 9.030 9.030 8.556 0.474 RESID 79 (E): N 120.510 120.510 117.996 2.514 RESID 79 (E): HA 4.260 4.260 4.202 0.058 RESID 79 (E): C 176.160 176.160 176.378 -0.218 RESID 79 (E): CA 55.330 55.330 56.034 -0.704 RESID 79 (E): CB 29.420 29.420 29.214 0.206 RESID 79 (E): H 7.850 7.850 8.165 -0.315 RESID 80 (G): N 109.610 109.610 108.105 1.505 RESID 80 (G): C 172.820 172.820 173.529 -0.709 RESID 80 (G): CA 45.380 45.380 45.178 0.202 RESID 80 (G): H 7.800 7.800 7.802 -0.002 RESID 81 (N): N 117.680 117.680 119.268 -1.588 RESID 81 (N): HA 4.710 4.710 4.788 -0.078 RESID 81 (N): C 174.110 174.110 175.153 -1.043 RESID 81 (N): CA 51.160 51.160 51.841 -0.681 RESID 81 (N): CB 40.160 40.160 38.428 1.732 RESID 81 (N): H 7.560 7.560 7.945 -0.385 RESID 82 (W): N 122.870 122.870 125.539 -2.669 RESID 82 (W): HA 5.150 5.150 4.678 0.472 RESID 82 (W): C 177.480 177.480 175.641 1.839 RESID 82 (W): CA 57.260 57.260 56.818 0.442 RESID 82 (W): H 8.480 8.480 8.352 0.128 RESID 83 (T): N 118.050 118.050 120.942 -2.892 RESID 83 (T): HA 4.820 4.820 4.437 0.383 RESID 83 (T): C 173.630 173.630 173.816 -0.186 RESID 83 (T): CA 60.470 60.470 61.640 -1.170 RESID 83 (T): CB 72.050 72.050 70.985 1.065 RESID 83 (T): H 9.280 9.280 8.445 0.835 RESID 84 (V): N 125.990 125.990 122.421 3.569 RESID 84 (V): HA 4.530 4.530 4.450 0.080 RESID 84 (V): C 175.440 175.440 175.231 0.209 RESID 84 (V): CA 64.280 64.280 63.277 1.003 RESID 84 (V): CB 31.630 31.630 32.123 -0.493 RESID 84 (V): H 9.100 9.100 8.643 0.457 RESID 85 (V): N 124.640 124.640 128.865 -4.225 RESID 85 (V): HA 4.970 4.970 4.638 0.332 RESID 85 (V): CA 58.050 58.050 58.782 -0.732 RESID 85 (V): CB 35.190 35.190 35.255 -0.065 RESID 85 (V): H 7.430 7.430 8.312 -0.882 RESID 86 (P): HA 4.480 4.480 4.616 -0.136 RESID 86 (P): C 175.970 175.970 176.362 -0.392 RESID 86 (P): CA 62.920 62.920 62.619 0.301 RESID 86 (P): CB 31.930 31.930 32.138 -0.208 RESID 87 (I): N 123.980 123.980 121.621 2.359 RESID 87 (I): HA 3.920 3.920 2.852 1.068 RESID 87 (I): C 175.510 175.510 176.149 -0.639 RESID 87 (I): CA 60.120 60.120 59.896 0.224 RESID 87 (I): CB 37.550 37.550 37.754 -0.204 RESID 87 (I): H 8.500 8.500 8.023 0.477 RESID 88 (N): N 119.050 119.050 121.982 -2.932 RESID 88 (N): HA 4.360 4.360 4.542 -0.182 RESID 88 (N): CA 52.210 52.210 53.381 -1.171 RESID 88 (N): CB 37.740 37.740 38.967 -1.227 RESID 88 (N): H 8.390 8.390 7.780 0.610 RESID 90 (T): HA 3.800 3.800 3.868 -0.068 RESID 90 (T): C 175.860 175.860 176.061 -0.201 RESID 90 (T): CA 66.300 66.300 66.545 -0.245 RESID 90 (T): CB 68.380 68.380 68.619 -0.239 RESID 91 (E): N 120.430 120.430 119.893 0.537 RESID 91 (E): HA 4.110 4.110 4.058 0.052 RESID 91 (E): C 179.320 179.320 178.769 0.551 RESID 91 (E): CA 59.460 59.460 59.146 0.314 RESID 91 (E): CB 29.040 29.040 28.904 0.136 RESID 91 (E): H 9.440 9.440 8.711 0.729 RESID 92 (V): N 119.810 119.810 119.229 0.581 RESID 92 (V): HA 3.620 3.620 3.881 -0.261 RESID 92 (V): C 177.270 177.270 177.728 -0.458 RESID 92 (V): CA 65.950 65.950 64.213 1.737 RESID 92 (V): CB 31.480 31.480 31.293 0.187 RESID 92 (V): H 7.010 7.010 7.749 -0.739 RESID 93 (V): N 120.570 120.570 121.122 -0.552 RESID 93 (V): HA 3.290 3.290 3.427 -0.137 RESID 93 (V): C 177.970 177.970 177.322 0.648 RESID 93 (V): CA 67.350 67.350 66.559 0.791 RESID 93 (V): CB 31.460 31.460 31.641 -0.181 RESID 93 (V): H 7.720 7.720 7.468 0.252 RESID 94 (E): N 118.100 118.100 118.433 -0.333 RESID 94 (E): HA 4.110 4.110 4.408 -0.298 RESID 94 (E): C 179.420 179.420 178.634 0.786 RESID 94 (E): CA 59.650 59.650 58.534 1.116 RESID 94 (E): CB 29.390 29.390 29.010 0.380 RESID 94 (E): H 8.320 8.320 8.632 -0.312 RESID 95 (R): N 120.330 120.330 120.910 -0.580 RESID 95 (R): HA 4.370 4.370 4.195 0.175 RESID 95 (R): C 179.510 179.510 178.529 0.981 RESID 95 (R): CA 57.540 57.540 58.364 -0.824 RESID 95 (R): CB 29.620 29.620 29.840 -0.220 RESID 95 (R): H 7.350 7.350 7.364 -0.014 RESID 96 (L): N 124.600 124.600 119.664 4.936 RESID 96 (L): HA 3.830 3.830 4.425 -0.595 RESID 96 (L): C 177.600 177.600 179.379 -1.779 RESID 96 (L): CA 59.290 59.290 57.528 1.762 RESID 96 (L): CB 39.600 39.600 41.299 -1.699 RESID 96 (L): H 8.600 8.600 7.754 0.846 RESID 97 (E): N 118.190 118.190 119.108 -0.918 RESID 97 (E): HA 3.740 3.740 3.885 -0.145 RESID 97 (E): C 177.630 177.630 178.900 -1.270 RESID 97 (E): CA 60.440 60.440 59.762 0.678 RESID 97 (E): CB 28.220 28.220 29.510 -1.290 RESID 97 (E): H 8.540 8.540 8.105 0.435 RESID 98 (Y): N 119.160 119.160 119.800 -0.640 RESID 98 (Y): HA 4.070 4.070 4.200 -0.130 RESID 98 (Y): C 179.010 179.010 177.240 1.770 RESID 98 (Y): CA 62.120 62.120 61.717 0.403 RESID 98 (Y): CB 38.790 38.790 38.794 -0.004 RESID 98 (Y): H 8.380 8.380 7.651 0.729 RESID 99 (T): N 109.220 109.220 114.713 -5.493 RESID 99 (T): HA 4.310 4.310 3.979 0.331 RESID 99 (T): C 178.320 178.320 176.770 1.550 RESID 99 (T): CA 64.890 64.890 66.484 -1.594 RESID 99 (T): CB 69.810 69.810 68.958 0.852 RESID 99 (T): H 8.480 8.480 7.820 0.660 RESID 100 (L): N 128.250 128.250 122.693 5.557 RESID 100 (L): HA 3.540 3.540 3.981 -0.441 RESID 100 (L): C 177.870 177.870 178.248 -0.378 RESID 100 (L): CA 58.200 58.200 58.396 -0.196 RESID 100 (L): CB 41.460 41.460 41.438 0.022 RESID 100 (L): H 8.200 8.200 8.336 -0.136 RESID 101 (R): N 118.550 118.550 118.505 0.045 RESID 101 (R): HA 3.610 3.610 3.856 -0.246 RESID 101 (R): C 178.930 178.930 178.708 0.222 RESID 101 (R): CA 60.460 60.460 59.214 1.246 RESID 101 (R): CB 29.290 29.290 29.773 -0.483 RESID 101 (R): H 8.440 8.440 7.455 0.985 RESID 102 (E): N 119.760 119.760 119.677 0.083 RESID 102 (E): HA 3.920 3.920 3.967 -0.047 RESID 102 (E): C 178.360 178.360 179.107 -0.747 RESID 102 (E): CA 58.950 58.950 58.958 -0.008 RESID 102 (E): CB 30.020 30.020 29.027 0.993 RESID 102 (E): H 7.970 7.970 7.718 0.252 RESID 103 (F): N 119.570 119.570 120.501 -0.931 RESID 103 (F): HA 3.920 3.920 4.149 -0.229 RESID 103 (F): C 175.350 175.350 177.192 -1.842 RESID 103 (F): CA 60.800 60.800 61.761 -0.961 RESID 103 (F): CB 39.540 39.540 39.185 0.354 RESID 103 (F): H 7.630 7.630 8.516 -0.886 RESID 104 (H): N 119.160 119.160 118.044 1.116 RESID 104 (H): HA 3.030 3.030 4.236 -1.206 RESID 104 (H): C 175.460 175.460 177.538 -2.078 RESID 104 (H): CA 60.710 60.710 59.922 0.788 RESID 104 (H): CB 31.730 31.730 29.687 2.043 RESID 104 (H): H 8.800 8.800 7.865 0.935 RESID 105 (E): N 117.900 117.900 119.416 -1.516 RESID 105 (E): HA 3.440 3.440 4.065 -0.625 RESID 105 (E): C 177.990 177.990 178.549 -0.559 RESID 105 (E): CA 59.610 59.610 59.489 0.121 RESID 105 (E): CB 29.300 29.300 29.828 -0.528 RESID 105 (E): H 7.890 7.890 7.809 0.081 RESID 106 (K): N 117.260 117.260 119.508 -2.248 RESID 106 (K): HA 3.970 3.970 4.007 -0.037 RESID 106 (K): C 179.570 179.570 178.882 0.688 RESID 106 (K): CA 58.710 58.710 59.124 -0.414 RESID 106 (K): CB 32.780 32.780 32.154 0.626 RESID 106 (K): H 6.870 6.870 8.089 -1.219 RESID 107 (L): N 123.180 123.180 121.348 1.832 RESID 107 (L): HA 3.450 3.450 4.113 -0.663 RESID 107 (L): C 177.170 177.170 178.588 -1.418 RESID 107 (L): CA 57.340 57.340 56.751 0.589 RESID 107 (L): CB 41.240 41.240 40.739 0.501 RESID 107 (L): H 8.020 8.020 7.806 0.214 RESID 108 (R): N 120.070 120.070 119.748 0.322 RESID 108 (R): HA 3.410 3.410 3.819 -0.409 RESID 108 (R): C 178.460 178.460 178.377 0.083 RESID 108 (R): CA 59.640 59.640 59.512 0.128 RESID 108 (R): CB 29.210 29.210 29.262 -0.052 RESID 108 (R): H 8.680 8.680 7.421 1.259 RESID 109 (D): N 119.480 119.480 119.030 0.450 RESID 109 (D): HA 4.310 4.310 4.358 -0.048 RESID 109 (D): C 178.900 178.900 178.587 0.313 RESID 109 (D): CA 57.140 57.140 57.069 0.071 RESID 109 (D): CB 39.870 39.870 40.542 -0.672 RESID 109 (D): H 7.890 7.890 7.557 0.333 RESID 110 (L): N 122.740 122.740 120.616 2.124 RESID 110 (L): HA 4.100 4.100 4.033 0.067 RESID 110 (L): C 179.830 179.830 179.146 0.684 RESID 110 (L): CA 57.680 57.680 57.851 -0.171 RESID 110 (L): CB 41.290 41.290 42.014 -0.724 RESID 110 (L): H 7.650 7.650 7.268 0.382 RESID 111 (L): N 122.170 122.170 120.127 2.043 RESID 111 (L): HA 3.830 3.830 4.042 -0.212 RESID 111 (L): C 179.990 179.990 179.404 0.586 RESID 111 (L): CA 58.610 58.610 58.115 0.495 RESID 111 (L): CB 39.380 39.380 41.682 -2.302 RESID 111 (L): H 8.320 8.320 8.211 0.109 RESID 112 (I): N 122.490 122.490 117.953 4.537 RESID 112 (I): HA 3.970 3.970 3.737 0.233 RESID 112 (I): C 180.930 180.930 177.771 3.159 RESID 112 (I): CA 64.660 64.660 64.784 -0.124 RESID 112 (I): CB 37.320 37.320 37.800 -0.480 RESID 112 (I): H 8.790 8.790 8.277 0.513 RESID 113 (S): N 119.860 119.860 114.774 5.086 RESID 113 (S): HA 4.400 4.400 4.288 0.112 RESID 113 (S): C 174.520 174.520 175.603 -1.083 RESID 113 (S): CA 61.390 61.390 60.586 0.804 RESID 113 (S): CB 62.630 62.630 63.334 -0.704 RESID 113 (S): H 7.720 7.720 7.773 -0.053 RESID 114 (M): N 121.890 121.890 118.271 3.619 RESID 114 (M): HA 4.530 4.530 4.491 0.039 RESID 114 (M): C 173.850 173.850 175.469 -1.619 RESID 114 (M): CA 55.330 55.330 55.439 -0.109 RESID 114 (M): CB 34.040 34.040 33.976 0.064 RESID 114 (M): H 7.480 7.480 7.334 0.146 RESID 115 (E): N 114.160 114.160 116.418 -2.258 RESID 115 (E): HA 3.900 3.900 3.994 -0.094 RESID 115 (E): C 174.880 174.880 175.549 -0.669 RESID 115 (E): CA 57.270 57.270 57.083 0.187 RESID 115 (E): CB 26.510 26.510 27.168 -0.658 RESID 115 (E): H 8.110 8.110 7.852 0.258 RESID 116 (L): N 119.870 119.870 118.545 1.325 RESID 116 (L): HA 4.660 4.660 4.743 -0.083 RESID 116 (L): C 174.910 174.910 175.982 -1.072 RESID 116 (L): CA 53.100 53.100 53.506 -0.406 RESID 116 (L): CB 45.570 45.570 45.255 0.315 RESID 116 (L): H 7.970 7.970 7.864 0.106 RESID 117 (A): N 123.730 123.730 121.983 1.747 RESID 117 (A): HA 4.450 4.450 4.692 -0.242 RESID 117 (A): C 174.870 174.870 175.588 -0.718 RESID 117 (A): CA 50.870 50.870 50.870 0.000 RESID 117 (A): CB 20.700 20.700 20.637 0.063 RESID 117 (A): H 7.530 7.530 8.538 -1.008 RESID 118 (L): N 121.610 121.610 125.049 -3.439 RESID 118 (L): HA 5.480 5.480 5.361 0.119 RESID 118 (L): C 175.560 175.560 175.851 -0.291 RESID 118 (L): CA 53.840 53.840 54.856 -1.016 RESID 118 (L): CB 43.490 43.490 44.510 -1.020 RESID 118 (L): H 8.250 8.250 8.653 -0.403 RESID 119 (E): N 127.300 127.300 126.233 1.067 RESID 119 (E): HA 5.120 5.120 5.053 0.067 RESID 119 (E): C 171.510 171.510 174.048 -2.538 RESID 119 (E): CA 52.970 52.970 53.967 -0.996 RESID 119 (E): CB 32.870 32.870 32.703 0.167 RESID 119 (E): H 8.730 8.730 8.234 0.496 RESID 120 (P): HA 4.570 4.570 4.675 -0.105 RESID 120 (P): C 176.420 176.420 176.481 -0.061 RESID 120 (P): CA 61.760 61.760 62.590 -0.830 RESID 120 (P): CB 32.390 32.390 32.506 -0.116 RESID 121 (S): N 117.040 117.040 114.711 2.329 RESID 121 (S): HA 4.060 4.060 4.398 -0.338 RESID 121 (S): C 175.150 175.150 175.962 -0.812 RESID 121 (S): CA 59.230 59.230 58.545 0.684 RESID 121 (S): CB 62.970 62.970 63.727 -0.757 RESID 121 (S): H 8.690 8.690 8.445 0.245 RESID 122 (D): N 124.140 124.140 124.512 -0.372 RESID 122 (D): HA 4.370 4.370 4.492 -0.122 RESID 122 (D): C 176.240 176.240 176.284 -0.044 RESID 122 (D): CA 57.100 57.100 56.319 0.781 RESID 122 (D): CB 40.190 40.190 40.648 -0.458 RESID 122 (D): H 8.830 8.830 8.884 -0.054 RESID 123 (D): N 115.720 115.720 116.845 -1.125 RESID 123 (D): HA 4.620 4.620 4.761 -0.141 RESID 123 (D): C 174.850 174.850 175.331 -0.481 RESID 123 (D): CA 52.790 52.790 54.383 -1.593 RESID 123 (D): CB 40.270 40.270 40.990 -0.720 RESID 123 (D): H 8.210 8.210 8.243 -0.033 RESID 124 (F): N 122.440 122.440 121.552 0.888 RESID 124 (F): HA 5.030 5.030 4.554 0.476 RESID 124 (F): C 174.040 174.040 174.515 -0.475 RESID 124 (F): CA 56.040 56.040 57.631 -1.591 RESID 124 (F): CB 42.170 42.170 39.997 2.173 RESID 124 (F): H 8.060 8.060 7.665 0.395 RESID 125 (N): N 126.850 126.850 125.351 1.499 RESID 125 (N): HA 4.740 4.740 4.621 0.119 RESID 125 (N): C 175.070 175.070 173.785 1.285 RESID 125 (N): CA 53.430 53.430 51.729 1.701 RESID 125 (N): CB 39.730 39.730 40.594 -0.864 RESID 125 (N): H 7.700 7.700 8.407 -0.707 RESID 126 (D): N 120.330 120.330 119.770 0.560 RESID 126 (D): HA 4.130 4.130 4.278 -0.148 RESID 126 (D): C 176.280 176.280 175.798 0.482 RESID 126 (D): CA 56.030 56.030 54.609 1.421 RESID 126 (D): CB 39.100 39.100 41.180 -2.080 RESID 126 (D): H 7.300 7.300 8.066 -0.766 RESID 127 (E): N 127.840 127.840 119.136 8.704 RESID 127 (E): HA 4.360 4.360 4.204 0.156 RESID 127 (E): CA 55.470 55.470 56.096 -0.625 RESID 127 (E): H 8.320 8.320 8.471 -0.151 RESID 128 (P): HA 4.670 4.670 4.764 -0.094 RESID 128 (P): C 176.010 176.010 176.252 -0.242 RESID 128 (P): CA 63.630 63.630 62.557 1.073 RESID 128 (P): CB 31.940 31.940 32.610 -0.670 RESID 129 (V): N 122.940 122.940 121.288 1.652 RESID 129 (V): HA 3.990 3.990 4.002 -0.012 RESID 129 (V): C 173.650 173.650 175.976 -2.326 RESID 129 (V): CA 60.980 60.980 62.659 -1.679 RESID 129 (V): CB 32.130 32.130 32.717 -0.587 RESID 129 (V): H 7.990 7.990 8.243 -0.253 RESID 130 (K): N 124.620 124.620 129.596 -4.976 RESID 130 (K): HA 4.510 4.510 4.239 0.271 RESID 130 (K): C 174.900 174.900 176.481 -1.581 RESID 130 (K): CA 53.150 53.150 56.016 -2.866 RESID 130 (K): CB 34.510 34.510 31.204 3.306 RESID 130 (K): H 8.240 8.240 8.506 -0.266 RESID 131 (L): HA 3.800 3.800 4.386 -0.586 RESID 131 (L): C 178.400 178.400 177.740 0.660 RESID 131 (L): CA 56.050 56.050 56.861 -0.811 RESID 131 (L): CB 40.800 40.800 42.437 -1.637 RESID 132 (S): N 115.550 115.550 114.063 1.487 RESID 132 (S): HA 4.610 4.610 4.530 0.080 RESID 132 (S): C 172.970 172.970 173.737 -0.767 RESID 132 (S): CA 58.620 58.620 57.568 1.052 RESID 132 (S): CB 63.310 63.310 62.499 0.811 RESID 132 (S): H 9.070 9.070 8.217 0.853 N HA C CA CB H RESID 3 (L): 3.822 0.065 -1.248 0.094 -0.935 0.356 RESID 4 (P): ----- 0.035 ----- 0.782 0.191 ----- RESID 5 (S): ----- 0.324 0.131 0.801 0.084 ----- RESID 6 (G): 2.726 ----- -1.563 -0.401 ----- 0.994 RESID 7 (H): -1.830 -0.306 ----- 3.115 1.101 -0.570 RESID 8 (P): ----- 0.275 0.666 -0.126 -1.153 ----- RESID 9 (K): 1.100 -0.067 -0.467 0.424 ----- 0.089 RESID 10 (S): -0.609 -0.167 0.197 -0.339 ----- 0.779 RESID 11 (R): 0.905 -0.076 -0.120 -0.261 0.229 -0.893 RESID 12 (L): -0.214 -0.109 -0.561 -1.962 -1.709 -0.970 RESID 13 (I): -0.141 0.139 0.408 0.405 -0.169 -0.042 RESID 14 (K): 2.404 0.112 0.658 1.311 -0.071 0.239 RESID 15 (K): 0.444 0.167 0.213 -0.560 -0.396 -0.168 RESID 16 (F): -0.289 0.491 2.857 -3.389 0.744 0.558 RESID 17 (T): 4.576 0.322 -0.525 0.669 0.713 1.284 RESID 18 (A): -1.033 0.147 0.215 -0.406 -0.133 -0.614 RESID 19 (L): -0.424 -0.171 0.463 2.491 0.275 -0.265 RESID 20 (G): -3.351 ----- ----- -0.865 ----- 0.355 RESID 21 (P): ----- 0.436 -1.649 0.711 -3.675 ----- RESID 22 (Y): 2.406 0.923 -0.232 -1.573 3.331 -0.795 RESID 23 (I): -5.656 0.228 -2.276 0.608 0.299 0.554 RESID 24 (R): -3.144 ----- 1.527 -3.568 ----- -0.357 RESID 25 (E): 2.049 -0.495 0.397 4.721 -0.623 1.407 RESID 26 (G): 1.268 ----- 0.743 1.434 ----- -0.431 RESID 27 (Q): -1.487 -0.177 0.341 0.204 0.825 -0.849 RESID 28 (C): 1.516 0.360 -0.632 -1.164 0.201 -1.191 RESID 29 (E): 4.822 0.052 -0.347 0.055 -1.885 -0.103 RESID 31 (N): ----- -0.082 ----- 1.041 -0.797 ----- RESID 32 (R): ----- 1.016 ----- 0.877 2.741 ----- RESID 34 (F): ----- 0.320 -1.634 1.223 2.043 ----- RESID 35 (F): 0.272 0.672 -0.485 -1.551 1.172 0.225 RESID 36 (D): -2.557 0.536 ----- 1.983 0.723 1.060 RESID 37 (C): ----- -0.725 -0.471 0.412 -2.396 ----- RESID 38 (L): 5.696 -0.603 -1.400 -0.628 -4.854 -0.306 RESID 39 (A): -2.731 -0.190 1.644 2.459 0.598 -0.551 RESID 40 (V): -0.798 0.031 -0.481 0.758 0.933 0.716 RESID 41 (C): ----- -1.183 -0.285 1.435 -2.603 ----- RESID 42 (V): 6.679 -0.626 0.773 2.576 -0.113 0.402 RESID 43 (N): -0.889 -0.027 1.699 -0.917 -0.129 -0.318 RESID 44 (V): -0.993 -0.114 -0.823 0.776 -0.675 -0.098 RESID 45 (K): 2.842 -0.055 ----- 1.044 0.355 0.231 RESID 46 (P): ----- -0.081 -1.784 0.783 -0.281 ----- RESID 47 (A): 3.470 0.209 -1.967 -0.920 -0.942 -0.182 RESID 48 (P): ----- -0.414 0.079 1.392 0.116 ----- RESID 49 (E): -1.351 0.248 -0.238 -0.430 -0.172 0.679 RESID 50 (K): 2.108 0.047 -0.302 -0.349 0.306 1.069 RESID 51 (R): -2.604 -0.106 -0.170 0.879 0.453 -0.141 RESID 52 (E): -3.590 0.578 0.583 0.036 ----- 1.002 RESID 53 (F): -0.656 0.365 0.340 0.809 1.790 0.871 RESID 54 (W): 3.838 1.037 1.521 -0.892 0.074 0.450 RESID 55 (G): 3.324 ----- ----- 2.033 ----- 0.809 RESID 57 (W): ----- 0.753 ----- 1.584 ----- ----- RESID 58 (M): -1.076 -1.167 ----- 1.128 1.387 0.904 RESID 59 (E): ----- 0.678 0.473 -0.837 ----- ----- RESID 60 (L): 5.636 0.807 1.556 -0.841 1.513 1.036 RESID 61 (E): 2.646 0.690 -0.052 0.114 -1.031 1.230 RESID 62 (A): 0.403 0.129 -1.297 0.024 2.816 0.653 RESID 63 (Q): -1.150 0.595 -1.856 -0.991 0.023 0.292 RESID 64 (E): 1.028 -0.413 0.467 2.162 -0.317 0.147 RESID 65 (K): -0.321 0.273 1.309 -1.159 0.694 0.916 RESID 66 (R): -1.535 0.276 -0.740 -1.437 0.370 0.090 RESID 67 (F): 2.440 0.860 1.486 -1.235 -2.061 0.337 RESID 68 (T): -4.860 1.553 3.172 -2.050 -0.549 1.161 RESID 69 (Y): -9.338 0.944 -1.096 -1.054 2.897 -0.111 RESID 70 (R): -2.804 0.877 0.904 0.614 -2.156 -0.439 RESID 71 (Y): -1.859 ----- ----- 0.032 ----- 1.426 RESID 72 (Q): ----- -0.003 ----- 0.662 -2.439 ----- RESID 73 (F): ----- 1.380 1.404 -4.423 -0.440 ----- RESID 74 (G): -1.683 ----- ----- 2.229 ----- 1.240 RESID 75 (L): ----- 0.414 -0.760 -1.436 0.530 ----- RESID 76 (F): 8.371 -0.865 1.130 -0.029 ----- 1.304 RESID 77 (D): -1.430 -0.236 1.910 -0.331 -1.452 -0.482 RESID 78 (K): -2.976 0.086 -0.686 -1.221 -1.295 0.474 RESID 79 (E): 2.514 0.058 -0.218 -0.704 0.206 -0.315 RESID 80 (G): 1.505 ----- -0.709 0.202 ----- -0.002 RESID 81 (N): -1.588 -0.078 -1.043 -0.681 1.732 -0.385 RESID 82 (W): -2.669 0.472 1.839 0.442 ----- 0.128 RESID 83 (T): -2.892 0.383 -0.186 -1.170 1.065 0.835 RESID 84 (V): 3.569 0.080 0.209 1.003 -0.493 0.457 RESID 85 (V): -4.225 0.332 ----- -0.732 -0.065 -0.882 RESID 86 (P): ----- -0.136 -0.392 0.301 -0.208 ----- RESID 87 (I): 2.359 1.068 -0.639 0.224 -0.204 0.477 RESID 88 (N): -2.932 -0.182 ----- -1.171 -1.227 0.610 RESID 90 (T): ----- -0.068 -0.201 -0.245 -0.239 ----- RESID 91 (E): 0.537 0.052 0.551 0.314 0.136 0.729 RESID 92 (V): 0.581 -0.261 -0.458 1.737 0.187 -0.739 RESID 93 (V): -0.552 -0.137 0.648 0.791 -0.181 0.252 RESID 94 (E): -0.333 -0.298 0.786 1.116 0.380 -0.312 RESID 95 (R): -0.580 0.175 0.981 -0.824 -0.220 -0.014 RESID 96 (L): 4.936 -0.595 -1.779 1.762 -1.699 0.846 RESID 97 (E): -0.918 -0.145 -1.270 0.678 -1.290 0.435 RESID 98 (Y): -0.640 -0.130 1.770 0.403 -0.004 0.729 RESID 99 (T): -5.493 0.331 1.550 -1.594 0.852 0.660 RESID 100 (L): 5.557 -0.441 -0.378 -0.196 0.022 -0.136 RESID 101 (R): 0.045 -0.246 0.222 1.246 -0.483 0.985 RESID 102 (E): 0.083 -0.047 -0.747 -0.008 0.993 0.252 RESID 103 (F): -0.931 -0.229 -1.842 -0.961 0.354 -0.886 RESID 104 (H): 1.116 -1.206 -2.078 0.788 2.043 0.935 RESID 105 (E): -1.516 -0.625 -0.559 0.121 -0.528 0.081 RESID 106 (K): -2.248 -0.037 0.688 -0.414 0.626 -1.219 RESID 107 (L): 1.832 -0.663 -1.418 0.589 0.501 0.214 RESID 108 (R): 0.322 -0.409 0.083 0.128 -0.052 1.259 RESID 109 (D): 0.450 -0.048 0.313 0.071 -0.672 0.333 RESID 110 (L): 2.124 0.067 0.684 -0.171 -0.724 0.382 RESID 111 (L): 2.043 -0.212 0.586 0.495 -2.302 0.109 RESID 112 (I): 4.537 0.233 3.159 -0.124 -0.480 0.513 RESID 113 (S): 5.086 0.112 -1.083 0.804 -0.704 -0.053 RESID 114 (M): 3.619 0.039 -1.619 -0.109 0.064 0.146 RESID 115 (E): -2.258 -0.094 -0.669 0.187 -0.658 0.258 RESID 116 (L): 1.325 -0.083 -1.072 -0.406 0.315 0.106 RESID 117 (A): 1.747 -0.242 -0.718 0.000 0.063 -1.008 RESID 118 (L): -3.439 0.119 -0.291 -1.016 -1.020 -0.403 RESID 119 (E): 1.067 0.067 -2.538 -0.996 0.167 0.496 RESID 120 (P): ----- -0.105 -0.061 -0.830 -0.116 ----- RESID 121 (S): 2.329 -0.338 -0.812 0.684 -0.757 0.245 RESID 122 (D): -0.372 -0.122 -0.044 0.781 -0.458 -0.054 RESID 123 (D): -1.125 -0.141 -0.481 -1.593 -0.720 -0.033 RESID 124 (F): 0.888 0.476 -0.475 -1.591 2.173 0.395 RESID 125 (N): 1.499 0.119 1.285 1.701 -0.864 -0.707 RESID 126 (D): 0.560 -0.148 0.482 1.421 -2.080 -0.766 RESID 127 (E): 8.704 0.156 ----- -0.625 ----- -0.151 RESID 128 (P): ----- -0.094 -0.242 1.073 -0.670 ----- RESID 129 (V): 1.652 -0.012 -2.326 -1.679 -0.587 -0.253 RESID 130 (K): -4.976 0.271 -1.581 -2.866 3.306 -0.266 RESID 131 (L): ----- -0.586 0.660 -0.811 -1.637 ----- RESID 132 (S): 1.487 0.080 -0.767 1.052 0.811 0.853 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 106 Average Difference: -0.398 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 131 Average Difference: -0.082 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 111 Average Difference: 0.089 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 127 Average Difference: -0.062 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 111 Average Difference: 0.098 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 106 Average Difference: -0.196 +/- 0.635 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.280 118.280 111.842 6.438 RESID 2 (T): HA 4.550 4.550 4.736 -0.186 RESID 2 (T): C 174.150 174.150 174.252 -0.102 RESID 2 (T): CA 61.600 61.600 60.622 0.978 RESID 2 (T): CB 69.970 69.970 71.428 -1.458 RESID 2 (T): H 8.470 8.470 7.830 0.640 RESID 3 (L): N 125.130 125.130 121.794 3.336 RESID 3 (L): HA 4.660 4.660 4.725 -0.065 RESID 3 (L): C 176.690 176.690 177.804 -1.114 RESID 3 (L): CA 53.540 53.540 52.908 0.632 RESID 3 (L): CB 40.050 40.050 41.237 -1.187 RESID 3 (L): H 8.580 8.580 8.297 0.283 RESID 4 (P): HA 4.360 4.360 4.366 -0.006 RESID 4 (P): CA 65.470 65.470 64.676 0.794 RESID 4 (P): CB 31.890 31.890 31.751 0.139 RESID 5 (S): HA 4.580 4.580 4.358 0.222 RESID 5 (S): C 175.510 175.510 175.537 -0.027 RESID 5 (S): CA 59.410 59.410 58.770 0.640 RESID 5 (S): CB 63.110 63.110 63.267 -0.157 RESID 6 (G): N 112.010 112.010 109.365 2.645 RESID 6 (G): C 173.300 173.300 174.800 -1.500 RESID 6 (G): CA 44.530 44.530 44.975 -0.445 RESID 6 (G): H 8.620 8.620 7.664 0.956 RESID 7 (H): N 119.440 119.440 121.483 -2.043 RESID 7 (H): HA 4.680 4.680 5.009 -0.329 RESID 7 (H): CA 56.340 56.340 53.466 2.874 RESID 7 (H): CB 31.030 31.030 30.244 0.786 RESID 7 (H): H 7.170 7.170 7.812 -0.642 RESID 8 (P): HA 4.790 4.790 4.589 0.201 RESID 8 (P): C 178.140 178.140 176.951 1.189 RESID 8 (P): CA 62.850 62.850 63.189 -0.339 RESID 8 (P): CB 31.980 31.980 32.947 -0.967 RESID 9 (K): N 127.570 127.570 126.456 1.114 RESID 9 (K): HA 4.170 4.170 4.261 -0.091 RESID 9 (K): C 178.050 178.050 178.511 -0.461 RESID 9 (K): CA 60.830 60.830 60.228 0.602 RESID 9 (K): H 9.000 9.000 8.429 0.571 RESID 10 (S): N 113.610 113.610 114.581 -0.971 RESID 10 (S): HA 4.120 4.120 4.131 -0.011 RESID 10 (S): C 176.750 176.750 176.472 0.278 RESID 10 (S): CA 61.050 61.050 62.042 -0.992 RESID 10 (S): H 9.170 9.170 8.221 0.949 RESID 11 (R): N 122.220 122.220 122.660 -0.440 RESID 11 (R): HA 4.150 4.150 4.120 0.030 RESID 11 (R): C 177.890 177.890 178.296 -0.406 RESID 11 (R): CA 58.280 58.280 58.791 -0.511 RESID 11 (R): CB 30.010 30.010 29.622 0.388 RESID 11 (R): H 7.100 7.100 7.982 -0.882 RESID 12 (L): N 121.360 121.360 120.993 0.367 RESID 12 (L): HA 3.570 3.570 3.694 -0.124 RESID 12 (L): C 177.890 177.890 178.651 -0.761 RESID 12 (L): CA 56.000 56.000 57.878 -1.878 RESID 12 (L): CB 39.440 39.440 41.022 -1.582 RESID 12 (L): H 7.220 7.220 7.827 -0.607 RESID 13 (I): N 118.920 118.920 119.588 -0.668 RESID 13 (I): HA 3.770 3.770 3.834 -0.064 RESID 13 (I): C 179.060 179.060 178.315 0.745 RESID 13 (I): CA 65.130 65.130 64.545 0.585 RESID 13 (I): CB 36.430 36.430 36.870 -0.439 RESID 13 (I): H 8.590 8.590 8.317 0.273 RESID 14 (K): N 121.950 121.950 117.936 4.014 RESID 14 (K): HA 4.130 4.130 4.102 0.028 RESID 14 (K): C 179.810 179.810 178.964 0.846 RESID 14 (K): CA 60.060 60.060 58.351 1.709 RESID 14 (K): CB 32.080 32.080 32.345 -0.265 RESID 14 (K): H 7.730 7.730 7.647 0.083 RESID 15 (K): N 119.750 119.750 119.377 0.373 RESID 15 (K): HA 4.120 4.120 3.962 0.158 RESID 15 (K): C 179.700 179.700 179.469 0.231 RESID 15 (K): CA 58.730 58.730 59.175 -0.445 RESID 15 (K): CB 31.950 31.950 32.325 -0.375 RESID 15 (K): H 7.800 7.800 7.875 -0.075 RESID 16 (F): N 117.660 117.660 118.540 -0.880 RESID 16 (F): HA 4.760 4.760 4.266 0.494 RESID 16 (F): C 180.960 180.960 177.987 2.973 RESID 16 (F): CA 56.640 56.640 60.046 -3.406 RESID 16 (F): CB 38.800 38.800 37.989 0.811 RESID 16 (F): H 9.130 9.130 8.479 0.651 RESID 17 (T): N 120.130 120.130 116.371 3.759 RESID 17 (T): HA 4.370 4.370 3.909 0.461 RESID 17 (T): C 175.550 175.550 176.042 -0.492 RESID 17 (T): CA 66.840 66.840 65.726 1.114 RESID 17 (T): CB 68.920 68.920 68.121 0.799 RESID 17 (T): H 8.940 8.940 7.707 1.233 RESID 18 (A): N 122.170 122.170 122.455 -0.285 RESID 18 (A): HA 4.380 4.380 4.236 0.144 RESID 18 (A): C 178.110 178.110 177.650 0.460 RESID 18 (A): CA 53.390 53.390 53.137 0.253 RESID 18 (A): CB 18.300 18.300 18.508 -0.208 RESID 18 (A): H 7.310 7.310 7.599 -0.289 RESID 19 (L): N 116.080 116.080 117.177 -1.097 RESID 19 (L): HA 4.370 4.370 4.305 0.065 RESID 19 (L): C 176.620 176.620 175.965 0.655 RESID 19 (L): CA 56.630 56.630 54.137 2.493 RESID 19 (L): CB 42.420 42.420 42.216 0.204 RESID 19 (L): H 7.580 7.580 7.610 -0.030 RESID 20 (G): N 103.280 103.280 106.250 -2.970 RESID 20 (G): CA 44.060 44.060 44.611 -0.551 RESID 20 (G): H 7.650 7.650 7.175 0.475 RESID 21 (P): HA 4.870 4.870 4.239 0.631 RESID 21 (P): C 174.850 174.850 176.182 -1.332 RESID 21 (P): CA 63.140 63.140 62.256 0.884 RESID 21 (P): CB 28.900 28.900 32.347 -3.447 RESID 22 (Y): N 120.690 120.690 116.898 3.792 RESID 22 (Y): HA 5.180 5.180 4.215 0.965 RESID 22 (Y): C 176.340 176.340 176.450 -0.110 RESID 22 (Y): CA 57.780 57.780 59.093 -1.312 RESID 22 (Y): CB 41.500 41.500 37.735 3.765 RESID 22 (Y): H 7.680 7.680 8.039 -0.359 RESID 23 (I): N 119.130 119.130 124.644 -5.514 RESID 23 (I): HA 4.120 4.120 4.022 0.098 RESID 23 (I): C 174.210 174.210 176.286 -2.076 RESID 23 (I): CA 61.830 61.830 61.026 0.804 RESID 23 (I): CB 38.500 38.500 38.264 0.236 RESID 23 (I): H 8.860 8.860 8.241 0.619 RESID 24 (R): N 126.540 126.540 126.561 -0.021 RESID 24 (R): C 177.290 177.290 176.534 0.756 RESID 24 (R): CA 52.090 52.090 56.197 -4.107 RESID 24 (R): H 8.100 8.100 8.648 -0.548 RESID 25 (E): N 126.990 126.990 123.417 3.573 RESID 25 (E): HA 4.100 4.100 4.173 -0.073 RESID 25 (E): C 176.780 176.780 177.012 -0.232 RESID 25 (E): CA 60.860 60.860 57.753 3.107 RESID 25 (E): CB 29.650 29.650 30.076 -0.426 RESID 25 (E): H 9.400 9.400 8.758 0.642 RESID 26 (G): N 109.830 109.830 106.193 3.637 RESID 26 (G): C 174.380 174.380 173.563 0.817 RESID 26 (G): CA 45.520 45.520 44.507 1.013 RESID 26 (G): H 8.070 8.070 7.781 0.289 RESID 27 (Q): N 117.670 117.670 118.190 -0.520 RESID 27 (Q): HA 4.310 4.310 4.583 -0.273 RESID 27 (Q): C 175.350 175.350 176.436 -1.086 RESID 27 (Q): CA 55.320 55.320 56.281 -0.961 RESID 27 (Q): CB 29.340 29.340 29.842 -0.502 RESID 27 (Q): H 7.690 7.690 8.723 -1.033 RESID 28 (C): N 119.770 119.770 121.997 -2.227 RESID 28 (C): HA 4.540 4.540 4.543 -0.003 RESID 28 (C): C 173.480 173.480 174.968 -1.488 RESID 28 (C): CA 58.810 58.810 59.770 -0.960 RESID 28 (C): CB 27.070 27.070 28.536 -1.466 RESID 28 (C): H 7.510 7.510 8.068 -0.558 RESID 29 (E): N 124.370 124.370 122.410 1.960 RESID 29 (E): HA 4.540 4.540 4.451 0.089 RESID 29 (E): C 174.810 174.810 175.210 -0.400 RESID 29 (E): CA 55.560 55.560 55.826 -0.266 RESID 29 (E): CB 30.030 30.030 31.280 -1.250 RESID 29 (E): H 7.840 7.840 8.604 -0.764 RESID 31 (N): HA 4.580 4.580 4.751 -0.171 RESID 31 (N): CA 53.450 53.450 51.715 1.735 RESID 31 (N): CB 39.200 39.200 40.751 -1.550 RESID 32 (R): HA 5.510 5.510 4.370 1.140 RESID 32 (R): CA 55.050 55.050 55.156 -0.106 RESID 32 (R): CB 33.480 33.480 31.032 2.448 RESID 34 (F): HA 5.240 5.240 4.935 0.305 RESID 34 (F): C 172.210 172.210 173.237 -1.027 RESID 34 (F): CA 57.690 57.690 56.114 1.576 RESID 34 (F): CB 44.100 44.100 41.604 2.496 RESID 35 (F): N 125.800 125.800 119.764 6.036 RESID 35 (F): HA 5.170 5.170 4.806 0.364 RESID 35 (F): C 173.110 173.110 174.586 -1.476 RESID 35 (F): CA 54.860 54.860 55.204 -0.344 RESID 35 (F): CB 43.250 43.250 42.241 1.009 RESID 35 (F): H 8.660 8.660 7.891 0.769 RESID 36 (D): N 120.960 120.960 119.572 1.388 RESID 36 (D): HA 4.580 4.580 4.686 -0.106 RESID 36 (D): CA 54.160 54.160 53.239 0.921 RESID 36 (D): CB 41.030 41.030 40.883 0.147 RESID 36 (D): H 9.370 9.370 8.627 0.743 RESID 37 (C): HA 3.990 3.990 4.751 -0.761 RESID 37 (C): C 173.460 173.460 174.329 -0.869 RESID 37 (C): CA 57.610 57.610 58.111 -0.501 RESID 37 (C): CB 27.170 27.170 27.114 0.056 RESID 38 (L): N 131.890 131.890 123.772 8.118 RESID 38 (L): HA 4.210 4.210 5.253 -1.043 RESID 38 (L): C 175.570 175.570 177.234 -1.664 RESID 38 (L): CA 53.530 53.530 55.096 -1.566 RESID 38 (L): CB 37.270 37.270 42.401 -5.131 RESID 38 (L): H 8.430 8.430 8.428 0.002 RESID 39 (A): N 127.100 127.100 128.756 -1.656 RESID 39 (A): HA 4.340 4.340 4.655 -0.315 RESID 39 (A): C 178.500 178.500 176.939 1.561 RESID 39 (A): CA 55.380 55.380 52.954 2.426 RESID 39 (A): CB 21.110 21.110 20.933 0.177 RESID 39 (A): H 7.960 7.960 8.699 -0.739 RESID 40 (V): N 116.260 116.260 117.891 -1.631 RESID 40 (V): HA 4.620 4.620 4.680 -0.060 RESID 40 (V): C 173.990 173.990 174.589 -0.599 RESID 40 (V): CA 60.940 60.940 60.430 0.510 RESID 40 (V): CB 36.480 36.480 35.637 0.843 RESID 40 (V): H 8.590 8.590 8.097 0.493 RESID 41 (C): HA 3.880 3.880 4.831 -0.951 RESID 41 (C): C 174.640 174.640 175.870 -1.230 RESID 41 (C): CA 59.280 59.280 57.501 1.779 RESID 41 (C): CB 26.700 26.700 29.734 -3.034 RESID 42 (V): N 131.320 131.320 116.926 14.394 RESID 42 (V): HA 3.480 3.480 4.157 -0.677 RESID 42 (V): C 176.270 176.270 176.183 0.087 RESID 42 (V): CA 65.390 65.390 63.738 1.652 RESID 42 (V): CB 31.840 31.840 32.344 -0.504 RESID 42 (V): H 8.610 8.610 8.327 0.283 RESID 43 (N): N 116.070 116.070 114.858 1.212 RESID 43 (N): HA 4.790 4.790 4.818 -0.028 RESID 43 (N): C 175.160 175.160 173.089 2.071 RESID 43 (N): CA 52.690 52.690 53.228 -0.538 RESID 43 (N): CB 39.940 39.940 41.319 -1.379 RESID 43 (N): H 7.280 7.280 7.705 -0.425 RESID 44 (V): N 121.350 121.350 120.248 1.102 RESID 44 (V): HA 4.120 4.120 4.411 -0.291 RESID 44 (V): C 175.460 175.460 176.556 -1.096 RESID 44 (V): CA 61.930 61.930 61.122 0.808 RESID 44 (V): CB 31.630 31.630 32.590 -0.960 RESID 44 (V): H 8.520 8.520 8.598 -0.078 RESID 45 (K): N 123.190 123.190 120.907 2.283 RESID 45 (K): HA 4.210 4.210 4.204 0.006 RESID 45 (K): CA 59.080 59.080 58.895 0.186 RESID 45 (K): CB 30.500 30.500 30.847 -0.347 RESID 45 (K): H 8.100 8.100 7.897 0.203 RESID 46 (P): HA 4.370 4.370 4.430 -0.060 RESID 46 (P): C 174.380 174.380 175.761 -1.381 RESID 46 (P): CA 63.060 63.060 62.547 0.513 RESID 46 (P): CB 31.660 31.660 31.945 -0.285 RESID 47 (A): N 124.500 124.500 121.941 2.559 RESID 47 (A): HA 4.470 4.470 4.245 0.225 RESID 47 (A): C 176.130 176.130 177.280 -1.150 RESID 47 (A): CA 50.740 50.740 51.829 -1.089 RESID 47 (A): CB 17.300 17.300 18.270 -0.970 RESID 47 (A): H 8.300 8.300 8.318 -0.018 RESID 48 (P): HA 3.810 3.810 4.301 -0.491 RESID 48 (P): C 178.270 178.270 178.083 0.187 RESID 48 (P): CA 66.150 66.150 65.075 1.075 RESID 48 (P): CB 31.990 31.990 32.175 -0.185 RESID 49 (E): N 116.300 116.300 117.009 -0.709 RESID 49 (E): HA 4.290 4.290 4.249 0.041 RESID 49 (E): C 176.550 176.550 177.075 -0.525 RESID 49 (E): CA 58.120 58.120 57.907 0.213 RESID 49 (E): CB 28.290 28.290 28.974 -0.684 RESID 49 (E): H 9.390 9.390 8.755 0.635 RESID 50 (K): N 120.030 120.030 118.699 1.331 RESID 50 (K): HA 4.460 4.460 4.373 0.087 RESID 50 (K): C 175.070 175.070 175.346 -0.276 RESID 50 (K): CA 54.670 54.670 55.780 -1.110 RESID 50 (K): CB 33.170 33.170 32.923 0.247 RESID 50 (K): H 8.350 8.350 7.883 0.467 RESID 51 (R): N 119.720 119.720 119.687 0.033 RESID 51 (R): HA 4.300 4.300 4.492 -0.192 RESID 51 (R): C 174.530 174.530 175.014 -0.484 RESID 51 (R): CA 56.690 56.690 55.064 1.626 RESID 51 (R): CB 32.000 32.000 32.044 -0.044 RESID 51 (R): H 7.220 7.220 7.411 -0.191 RESID 52 (E): N 119.700 119.700 119.152 0.548 RESID 52 (E): HA 4.690 4.690 4.291 0.399 RESID 52 (E): C 175.260 175.260 175.220 0.040 RESID 52 (E): CA 54.730 54.730 54.571 0.160 RESID 52 (E): H 8.690 8.690 8.337 0.353 RESID 53 (F): N 116.950 116.950 115.551 1.399 RESID 53 (F): HA 5.160 5.160 4.810 0.350 RESID 53 (F): C 174.970 174.970 173.802 1.168 RESID 53 (F): CA 56.960 56.960 56.266 0.694 RESID 53 (F): CB 44.210 44.210 41.211 2.999 RESID 53 (F): H 8.590 8.590 7.133 1.457 RESID 54 (W): N 123.100 123.100 120.254 2.846 RESID 54 (W): HA 5.900 5.900 4.744 1.156 RESID 54 (W): C 177.820 177.820 176.417 1.403 RESID 54 (W): CA 56.240 56.240 57.700 -1.460 RESID 54 (W): CB 31.870 31.870 30.894 0.976 RESID 54 (W): H 9.520 9.520 9.006 0.514 RESID 55 (G): N 110.840 110.840 106.988 3.852 RESID 55 (G): CA 47.240 47.240 45.133 2.107 RESID 55 (G): H 9.550 9.550 8.308 1.242 RESID 57 (W): HA 5.210 5.210 5.081 0.129 RESID 57 (W): CA 57.700 57.700 55.332 2.368 RESID 58 (M): N 122.630 122.630 121.298 1.332 RESID 58 (M): HA 4.370 4.370 4.666 -0.296 RESID 58 (M): CA 55.230 55.230 54.067 1.163 RESID 58 (M): CB 35.910 35.910 34.993 0.917 RESID 58 (M): H 9.680 9.680 8.435 1.245 RESID 59 (E): HA 5.430 5.430 5.235 0.195 RESID 59 (E): C 175.570 175.570 174.568 1.002 RESID 59 (E): CA 54.260 54.260 54.080 0.180 RESID 60 (L): N 126.920 126.920 119.132 7.788 RESID 60 (L): HA 6.060 6.060 4.854 1.206 RESID 60 (L): C 176.470 176.470 174.784 1.686 RESID 60 (L): CA 52.610 52.610 53.349 -0.739 RESID 60 (L): CB 47.480 47.480 44.760 2.720 RESID 60 (L): H 9.610 9.610 8.401 1.209 RESID 61 (E): N 123.560 123.560 118.990 4.570 RESID 61 (E): HA 5.180 5.180 4.456 0.724 RESID 61 (E): C 174.930 174.930 174.893 0.037 RESID 61 (E): CA 55.050 55.050 54.607 0.443 RESID 61 (E): CB 32.200 32.200 32.971 -0.771 RESID 61 (E): H 9.070 9.070 7.864 1.206 RESID 62 (A): N 129.830 129.830 129.111 0.719 RESID 62 (A): HA 3.120 3.120 3.146 -0.026 RESID 62 (A): C 175.760 175.760 177.184 -1.424 RESID 62 (A): CA 52.680 52.680 52.375 0.305 RESID 62 (A): CB 21.330 21.330 18.610 2.720 RESID 62 (A): H 9.030 9.030 8.344 0.686 RESID 63 (Q): N 122.550 122.550 123.800 -1.250 RESID 63 (Q): HA 4.750 4.750 4.243 0.507 RESID 63 (Q): C 175.470 175.470 177.462 -1.992 RESID 63 (Q): CA 53.940 53.940 55.406 -1.466 RESID 63 (Q): CB 29.650 29.650 29.540 0.110 RESID 63 (Q): H 8.170 8.170 7.964 0.206 RESID 64 (E): N 120.760 120.760 120.420 0.340 RESID 64 (E): HA 3.550 3.550 4.088 -0.538 RESID 64 (E): C 176.740 176.740 176.767 -0.027 RESID 64 (E): CA 61.340 61.340 59.333 2.007 RESID 64 (E): CB 29.620 29.620 29.941 -0.321 RESID 64 (E): H 8.730 8.730 8.667 0.063 RESID 65 (K): N 112.820 112.820 117.292 -4.472 RESID 65 (K): HA 4.630 4.630 4.479 0.151 RESID 65 (K): C 175.960 175.960 175.075 0.885 RESID 65 (K): CA 54.790 54.790 55.332 -0.542 RESID 65 (K): CB 33.300 33.300 31.841 1.459 RESID 65 (K): H 8.750 8.750 8.202 0.548 RESID 66 (R): N 115.100 115.100 115.770 -0.670 RESID 66 (R): HA 5.300 5.300 5.089 0.211 RESID 66 (R): C 172.980 172.980 174.007 -1.027 RESID 66 (R): CA 53.530 53.530 55.648 -2.118 RESID 66 (R): CB 33.000 33.000 32.370 0.630 RESID 66 (R): H 7.520 7.520 7.329 0.191 RESID 67 (F): N 119.960 119.960 117.398 2.562 RESID 67 (F): HA 5.740 5.740 4.974 0.766 RESID 67 (F): C 176.040 176.040 174.667 1.373 RESID 67 (F): CA 56.120 56.120 57.012 -0.892 RESID 67 (F): CB 41.950 41.950 44.173 -2.223 RESID 67 (F): H 9.220 9.220 9.108 0.112 RESID 68 (T): N 111.030 111.030 116.284 -5.254 RESID 68 (T): HA 6.310 6.310 4.825 1.485 RESID 68 (T): C 175.340 175.340 172.480 2.860 RESID 68 (T): CA 57.990 57.990 60.944 -2.954 RESID 68 (T): CB 70.260 70.260 70.816 -0.556 RESID 68 (T): H 9.200 9.200 8.049 1.151 RESID 69 (Y): N 115.700 115.700 124.360 -8.660 RESID 69 (Y): HA 6.090 6.090 5.064 1.026 RESID 69 (Y): C 173.310 173.310 174.199 -0.889 RESID 69 (Y): CA 55.500 55.500 57.290 -1.790 RESID 69 (Y): CB 44.600 44.600 42.156 2.445 RESID 69 (Y): H 8.190 8.190 8.739 -0.549 RESID 70 (R): N 115.070 115.070 118.008 -2.938 RESID 70 (R): HA 5.510 5.510 4.741 0.769 RESID 70 (R): C 175.220 175.220 174.789 0.431 RESID 70 (R): CA 55.150 55.150 55.007 0.143 RESID 70 (R): CB 32.780 32.780 34.568 -1.788 RESID 70 (R): H 8.160 8.160 8.764 -0.604 RESID 71 (Y): N 118.750 118.750 119.870 -1.120 RESID 71 (Y): CA 56.120 56.120 56.830 -0.710 RESID 71 (Y): H 9.220 9.220 8.103 1.117 RESID 72 (Q): HA 4.420 4.420 4.593 -0.173 RESID 72 (Q): CA 54.850 54.850 54.426 0.423 RESID 72 (Q): CB 30.990 30.990 32.509 -1.519 RESID 73 (F): HA 5.830 5.830 4.678 1.152 RESID 73 (F): C 177.280 177.280 176.395 0.885 RESID 73 (F): CA 53.680 53.680 58.017 -4.337 RESID 73 (F): CB 39.800 39.800 40.051 -0.251 RESID 74 (G): N 108.520 108.520 107.865 0.655 RESID 74 (G): CA 47.480 47.480 45.670 1.810 RESID 74 (G): H 9.350 9.350 8.250 1.100 RESID 75 (L): HA 5.370 5.370 4.739 0.631 RESID 75 (L): C 174.270 174.270 173.935 0.335 RESID 75 (L): CA 53.790 53.790 54.409 -0.619 RESID 75 (L): CB 46.860 46.860 45.788 1.072 RESID 76 (F): N 135.230 135.230 121.530 13.700 RESID 76 (F): HA 4.340 4.340 4.769 -0.429 RESID 76 (F): C 174.690 174.690 174.767 -0.077 RESID 76 (F): CA 56.900 56.900 56.918 -0.018 RESID 76 (F): H 9.840 9.840 7.785 2.055 RESID 77 (D): N 125.580 125.580 123.621 1.959 RESID 77 (D): HA 4.330 4.330 4.630 -0.300 RESID 77 (D): C 178.310 178.310 176.558 1.752 RESID 77 (D): CA 52.750 52.750 52.536 0.214 RESID 77 (D): CB 42.460 42.460 44.511 -2.051 RESID 77 (D): H 7.940 7.940 8.653 -0.713 RESID 78 (K): N 116.610 116.610 119.522 -2.912 RESID 78 (K): HA 4.090 4.090 4.155 -0.065 RESID 78 (K): C 176.910 176.910 177.412 -0.502 RESID 78 (K): CA 57.580 57.580 58.400 -0.820 RESID 78 (K): CB 31.030 31.030 32.289 -1.259 RESID 78 (K): H 9.030 9.030 8.521 0.509 RESID 79 (E): N 120.510 120.510 119.233 1.277 RESID 79 (E): HA 4.260 4.260 4.237 0.023 RESID 79 (E): C 176.160 176.160 176.746 -0.586 RESID 79 (E): CA 55.330 55.330 56.099 -0.769 RESID 79 (E): CB 29.420 29.420 28.775 0.645 RESID 79 (E): H 7.850 7.850 8.234 -0.384 RESID 80 (G): N 109.610 109.610 106.959 2.651 RESID 80 (G): C 172.820 172.820 174.107 -1.287 RESID 80 (G): CA 45.380 45.380 45.436 -0.056 RESID 80 (G): H 7.800 7.800 7.713 0.087 RESID 81 (N): N 117.680 117.680 117.582 0.098 RESID 81 (N): HA 4.710 4.710 4.508 0.202 RESID 81 (N): C 174.110 174.110 175.205 -1.095 RESID 81 (N): CA 51.160 51.160 51.582 -0.422 RESID 81 (N): CB 40.160 40.160 39.892 0.268 RESID 81 (N): H 7.560 7.560 7.786 -0.226 RESID 82 (W): N 122.870 122.870 123.782 -0.912 RESID 82 (W): HA 5.150 5.150 4.405 0.745 RESID 82 (W): C 177.480 177.480 175.992 1.488 RESID 82 (W): CA 57.260 57.260 57.214 0.046 RESID 82 (W): H 8.480 8.480 7.930 0.550 RESID 83 (T): N 118.050 118.050 122.914 -4.864 RESID 83 (T): HA 4.820 4.820 4.665 0.155 RESID 83 (T): C 173.630 173.630 173.410 0.220 RESID 83 (T): CA 60.470 60.470 61.819 -1.349 RESID 83 (T): CB 72.050 72.050 70.209 1.841 RESID 83 (T): H 9.280 9.280 8.726 0.554 RESID 84 (V): N 125.990 125.990 123.286 2.704 RESID 84 (V): HA 4.530 4.530 4.530 -0.000 RESID 84 (V): C 175.440 175.440 175.038 0.402 RESID 84 (V): CA 64.280 64.280 61.537 2.743 RESID 84 (V): CB 31.630 31.630 31.646 -0.016 RESID 84 (V): H 9.100 9.100 8.360 0.740 RESID 85 (V): N 124.640 124.640 124.342 0.298 RESID 85 (V): HA 4.970 4.970 4.793 0.177 RESID 85 (V): CA 58.050 58.050 58.622 -0.572 RESID 85 (V): CB 35.190 35.190 33.032 2.158 RESID 85 (V): H 7.430 7.430 8.231 -0.801 RESID 86 (P): HA 4.480 4.480 4.498 -0.018 RESID 86 (P): C 175.970 175.970 175.976 -0.006 RESID 86 (P): CA 62.920 62.920 62.723 0.197 RESID 86 (P): CB 31.930 31.930 32.265 -0.335 RESID 87 (I): N 123.980 123.980 121.822 2.158 RESID 87 (I): HA 3.920 3.920 3.219 0.701 RESID 87 (I): C 175.510 175.510 175.331 0.179 RESID 87 (I): CA 60.120 60.120 59.803 0.317 RESID 87 (I): CB 37.550 37.550 36.736 0.814 RESID 87 (I): H 8.500 8.500 8.012 0.488 RESID 88 (N): N 119.050 119.050 125.273 -6.223 RESID 88 (N): HA 4.360 4.360 4.636 -0.276 RESID 88 (N): CA 52.210 52.210 52.902 -0.692 RESID 88 (N): CB 37.740 37.740 39.922 -2.182 RESID 88 (N): H 8.390 8.390 8.055 0.335 RESID 90 (T): HA 3.800 3.800 3.905 -0.105 RESID 90 (T): C 175.860 175.860 175.664 0.196 RESID 90 (T): CA 66.300 66.300 66.018 0.282 RESID 90 (T): CB 68.380 68.380 68.751 -0.371 RESID 91 (E): N 120.430 120.430 119.873 0.557 RESID 91 (E): HA 4.110 4.110 4.089 0.021 RESID 91 (E): C 179.320 179.320 178.945 0.375 RESID 91 (E): CA 59.460 59.460 59.112 0.348 RESID 91 (E): CB 29.040 29.040 28.900 0.140 RESID 91 (E): H 9.440 9.440 8.773 0.667 RESID 92 (V): N 119.810 119.810 119.537 0.273 RESID 92 (V): HA 3.620 3.620 3.873 -0.253 RESID 92 (V): C 177.270 177.270 177.853 -0.583 RESID 92 (V): CA 65.950 65.950 65.861 0.089 RESID 92 (V): CB 31.480 31.480 31.521 -0.041 RESID 92 (V): H 7.010 7.010 7.907 -0.897 RESID 93 (V): N 120.570 120.570 121.221 -0.651 RESID 93 (V): HA 3.290 3.290 3.710 -0.420 RESID 93 (V): C 177.970 177.970 177.745 0.225 RESID 93 (V): CA 67.350 67.350 65.893 1.457 RESID 93 (V): CB 31.460 31.460 31.532 -0.072 RESID 93 (V): H 7.720 7.720 7.317 0.403 RESID 94 (E): N 118.100 118.100 118.546 -0.446 RESID 94 (E): HA 4.110 4.110 4.151 -0.041 RESID 94 (E): C 179.420 179.420 178.786 0.634 RESID 94 (E): CA 59.650 59.650 58.979 0.671 RESID 94 (E): CB 29.390 29.390 28.933 0.457 RESID 94 (E): H 8.320 8.320 8.863 -0.543 RESID 95 (R): N 120.330 120.330 120.571 -0.241 RESID 95 (R): HA 4.370 4.370 4.220 0.150 RESID 95 (R): C 179.510 179.510 178.211 1.299 RESID 95 (R): CA 57.540 57.540 58.129 -0.589 RESID 95 (R): CB 29.620 29.620 29.752 -0.132 RESID 95 (R): H 7.350 7.350 7.433 -0.083 RESID 96 (L): N 124.600 124.600 119.607 4.993 RESID 96 (L): HA 3.830 3.830 4.291 -0.461 RESID 96 (L): C 177.600 177.600 179.275 -1.675 RESID 96 (L): CA 59.290 59.290 58.097 1.193 RESID 96 (L): CB 39.600 39.600 41.322 -1.722 RESID 96 (L): H 8.600 8.600 7.845 0.755 RESID 97 (E): N 118.190 118.190 120.240 -2.050 RESID 97 (E): HA 3.740 3.740 4.029 -0.289 RESID 97 (E): C 177.630 177.630 178.819 -1.189 RESID 97 (E): CA 60.440 60.440 59.729 0.711 RESID 97 (E): CB 28.220 28.220 29.540 -1.320 RESID 97 (E): H 8.540 8.540 8.095 0.445 RESID 98 (Y): N 119.160 119.160 120.680 -1.520 RESID 98 (Y): HA 4.070 4.070 4.226 -0.156 RESID 98 (Y): C 179.010 179.010 177.653 1.357 RESID 98 (Y): CA 62.120 62.120 62.225 -0.105 RESID 98 (Y): CB 38.790 38.790 38.562 0.228 RESID 98 (Y): H 8.380 8.380 7.976 0.404 RESID 99 (T): N 109.220 109.220 115.266 -6.046 RESID 99 (T): HA 4.310 4.310 4.161 0.149 RESID 99 (T): C 178.320 178.320 176.663 1.657 RESID 99 (T): CA 64.890 64.890 66.525 -1.635 RESID 99 (T): CB 69.810 69.810 69.030 0.780 RESID 99 (T): H 8.480 8.480 7.962 0.518 RESID 100 (L): N 128.250 128.250 123.866 4.384 RESID 100 (L): HA 3.540 3.540 4.219 -0.679 RESID 100 (L): C 177.870 177.870 177.885 -0.015 RESID 100 (L): CA 58.200 58.200 58.812 -0.612 RESID 100 (L): CB 41.460 41.460 41.412 0.048 RESID 100 (L): H 8.200 8.200 8.518 -0.318 RESID 101 (R): N 118.550 118.550 118.445 0.105 RESID 101 (R): HA 3.610 3.610 3.938 -0.328 RESID 101 (R): C 178.930 178.930 178.829 0.101 RESID 101 (R): CA 60.460 60.460 59.542 0.917 RESID 101 (R): CB 29.290 29.290 30.061 -0.771 RESID 101 (R): H 8.440 8.440 8.358 0.082 RESID 102 (E): N 119.760 119.760 118.705 1.055 RESID 102 (E): HA 3.920 3.920 4.138 -0.218 RESID 102 (E): C 178.360 178.360 178.769 -0.409 RESID 102 (E): CA 58.950 58.950 58.280 0.670 RESID 102 (E): CB 30.020 30.020 29.055 0.965 RESID 102 (E): H 7.970 7.970 7.714 0.256 RESID 103 (F): N 119.570 119.570 121.934 -2.364 RESID 103 (F): HA 3.920 3.920 4.159 -0.239 RESID 103 (F): C 175.350 175.350 177.330 -1.980 RESID 103 (F): CA 60.800 60.800 62.661 -1.861 RESID 103 (F): CB 39.540 39.540 39.092 0.448 RESID 103 (F): H 7.630 7.630 8.581 -0.951 RESID 104 (H): N 119.160 119.160 118.756 0.404 RESID 104 (H): HA 3.030 3.030 4.277 -1.247 RESID 104 (H): C 175.460 175.460 177.276 -1.816 RESID 104 (H): CA 60.710 60.710 59.586 1.124 RESID 104 (H): CB 31.730 31.730 29.546 2.184 RESID 104 (H): H 8.800 8.800 8.091 0.709 RESID 105 (E): N 117.900 117.900 118.556 -0.656 RESID 105 (E): HA 3.440 3.440 3.688 -0.248 RESID 105 (E): C 177.990 177.990 178.526 -0.536 RESID 105 (E): CA 59.610 59.610 59.092 0.519 RESID 105 (E): CB 29.300 29.300 29.298 0.002 RESID 105 (E): H 7.890 7.890 7.663 0.227 RESID 106 (K): N 117.260 117.260 120.481 -3.221 RESID 106 (K): HA 3.970 3.970 3.966 0.004 RESID 106 (K): C 179.570 179.570 178.940 0.630 RESID 106 (K): CA 58.710 58.710 59.097 -0.387 RESID 106 (K): CB 32.780 32.780 32.251 0.529 RESID 106 (K): H 6.870 6.870 8.229 -1.359 RESID 107 (L): N 123.180 123.180 120.806 2.374 RESID 107 (L): HA 3.450 3.450 4.175 -0.725 RESID 107 (L): C 177.170 177.170 178.415 -1.245 RESID 107 (L): CA 57.340 57.340 56.487 0.853 RESID 107 (L): CB 41.240 41.240 41.214 0.026 RESID 107 (L): H 8.020 8.020 8.472 -0.452 RESID 108 (R): N 120.070 120.070 119.639 0.431 RESID 108 (R): HA 3.410 3.410 3.835 -0.425 RESID 108 (R): C 178.460 178.460 178.429 0.031 RESID 108 (R): CA 59.640 59.640 60.397 -0.757 RESID 108 (R): CB 29.210 29.210 29.534 -0.324 RESID 108 (R): H 8.680 8.680 7.549 1.131 RESID 109 (D): N 119.480 119.480 119.490 -0.010 RESID 109 (D): HA 4.310 4.310 4.352 -0.042 RESID 109 (D): C 178.900 178.900 178.318 0.582 RESID 109 (D): CA 57.140 57.140 57.354 -0.214 RESID 109 (D): CB 39.870 39.870 40.798 -0.928 RESID 109 (D): H 7.890 7.890 7.481 0.409 RESID 110 (L): N 122.740 122.740 121.168 1.572 RESID 110 (L): HA 4.100 4.100 3.983 0.117 RESID 110 (L): C 179.830 179.830 178.773 1.057 RESID 110 (L): CA 57.680 57.680 57.764 -0.083 RESID 110 (L): CB 41.290 41.290 42.096 -0.805 RESID 110 (L): H 7.650 7.650 7.296 0.354 RESID 111 (L): N 122.170 122.170 118.837 3.333 RESID 111 (L): HA 3.830 3.830 3.832 -0.002 RESID 111 (L): C 179.990 179.990 179.484 0.506 RESID 111 (L): CA 58.610 58.610 58.097 0.513 RESID 111 (L): CB 39.380 39.380 41.646 -2.266 RESID 111 (L): H 8.320 8.320 7.827 0.493 RESID 112 (I): N 122.490 122.490 119.324 3.166 RESID 112 (I): HA 3.970 3.970 3.624 0.346 RESID 112 (I): C 180.930 180.930 178.158 2.772 RESID 112 (I): CA 64.660 64.660 65.340 -0.679 RESID 112 (I): CB 37.320 37.320 37.909 -0.589 RESID 112 (I): H 8.790 8.790 8.411 0.379 RESID 113 (S): N 119.860 119.860 114.445 5.415 RESID 113 (S): HA 4.400 4.400 4.245 0.155 RESID 113 (S): C 174.520 174.520 175.797 -1.277 RESID 113 (S): CA 61.390 61.390 60.811 0.579 RESID 113 (S): CB 62.630 62.630 63.385 -0.755 RESID 113 (S): H 7.720 7.720 7.771 -0.051 RESID 114 (M): N 121.890 121.890 118.310 3.580 RESID 114 (M): HA 4.530 4.530 4.436 0.094 RESID 114 (M): C 173.850 173.850 175.244 -1.394 RESID 114 (M): CA 55.330 55.330 55.686 -0.356 RESID 114 (M): CB 34.040 34.040 33.612 0.428 RESID 114 (M): H 7.480 7.480 7.275 0.205 RESID 115 (E): N 114.160 114.160 115.419 -1.259 RESID 115 (E): HA 3.900 3.900 3.956 -0.056 RESID 115 (E): C 174.880 174.880 175.159 -0.279 RESID 115 (E): CA 57.270 57.270 56.977 0.293 RESID 115 (E): CB 26.510 26.510 27.092 -0.582 RESID 115 (E): H 8.110 8.110 7.897 0.213 RESID 116 (L): N 119.870 119.870 120.157 -0.287 RESID 116 (L): HA 4.660 4.660 4.496 0.164 RESID 116 (L): C 174.910 174.910 176.223 -1.313 RESID 116 (L): CA 53.100 53.100 53.355 -0.255 RESID 116 (L): CB 45.570 45.570 42.623 2.947 RESID 116 (L): H 7.970 7.970 7.854 0.116 RESID 117 (A): N 123.730 123.730 128.363 -4.633 RESID 117 (A): HA 4.450 4.450 4.381 0.069 RESID 117 (A): C 174.870 174.870 175.753 -0.883 RESID 117 (A): CA 50.870 50.870 52.666 -1.796 RESID 117 (A): CB 20.700 20.700 19.872 0.828 RESID 117 (A): H 7.530 7.530 8.663 -1.133 RESID 118 (L): N 121.610 121.610 122.871 -1.261 RESID 118 (L): HA 5.480 5.480 5.689 -0.209 RESID 118 (L): C 175.560 175.560 175.866 -0.306 RESID 118 (L): CA 53.840 53.840 54.241 -0.401 RESID 118 (L): CB 43.490 43.490 45.698 -2.208 RESID 118 (L): H 8.250 8.250 8.338 -0.088 RESID 119 (E): N 127.300 127.300 123.322 3.978 RESID 119 (E): HA 5.120 5.120 4.876 0.244 RESID 119 (E): C 171.510 171.510 174.144 -2.634 RESID 119 (E): CA 52.970 52.970 53.486 -0.516 RESID 119 (E): CB 32.870 32.870 33.110 -0.240 RESID 119 (E): H 8.730 8.730 8.921 -0.191 RESID 120 (P): HA 4.570 4.570 4.811 -0.241 RESID 120 (P): C 176.420 176.420 176.581 -0.161 RESID 120 (P): CA 61.760 61.760 62.980 -1.220 RESID 120 (P): CB 32.390 32.390 32.443 -0.053 RESID 121 (S): N 117.040 117.040 114.724 2.316 RESID 121 (S): HA 4.060 4.060 4.334 -0.274 RESID 121 (S): C 175.150 175.150 176.349 -1.199 RESID 121 (S): CA 59.230 59.230 59.027 0.203 RESID 121 (S): CB 62.970 62.970 63.890 -0.920 RESID 121 (S): H 8.690 8.690 8.655 0.035 RESID 122 (D): N 124.140 124.140 120.442 3.698 RESID 122 (D): HA 4.370 4.370 4.553 -0.183 RESID 122 (D): C 176.240 176.240 176.922 -0.682 RESID 122 (D): CA 57.100 57.100 56.649 0.451 RESID 122 (D): CB 40.190 40.190 40.675 -0.485 RESID 122 (D): H 8.830 8.830 8.772 0.058 RESID 123 (D): N 115.720 115.720 116.679 -0.959 RESID 123 (D): HA 4.620 4.620 4.726 -0.106 RESID 123 (D): C 174.850 174.850 174.658 0.192 RESID 123 (D): CA 52.790 52.790 53.332 -0.542 RESID 123 (D): CB 40.270 40.270 40.645 -0.376 RESID 123 (D): H 8.210 8.210 8.171 0.039 RESID 124 (F): N 122.440 122.440 119.975 2.465 RESID 124 (F): HA 5.030 5.030 4.701 0.329 RESID 124 (F): C 174.040 174.040 173.235 0.805 RESID 124 (F): CA 56.040 56.040 57.182 -1.142 RESID 124 (F): CB 42.170 42.170 41.985 0.185 RESID 124 (F): H 8.060 8.060 7.504 0.556 RESID 125 (N): N 126.850 126.850 119.923 6.927 RESID 125 (N): HA 4.740 4.740 4.685 0.055 RESID 125 (N): C 175.070 175.070 173.291 1.779 RESID 125 (N): CA 53.430 53.430 51.651 1.779 RESID 125 (N): CB 39.730 39.730 40.754 -1.024 RESID 125 (N): H 7.700 7.700 7.530 0.170 RESID 126 (D): N 120.330 120.330 120.753 -0.423 RESID 126 (D): HA 4.130 4.130 4.460 -0.330 RESID 126 (D): C 176.280 176.280 175.040 1.240 RESID 126 (D): CA 56.030 56.030 55.238 0.792 RESID 126 (D): CB 39.100 39.100 39.868 -0.768 RESID 126 (D): H 7.300 7.300 8.337 -1.037 RESID 127 (E): N 127.840 127.840 121.712 6.128 RESID 127 (E): HA 4.360 4.360 4.582 -0.222 RESID 127 (E): CA 55.470 55.470 53.555 1.915 RESID 127 (E): H 8.320 8.320 7.487 0.833 RESID 128 (P): HA 4.670 4.670 4.614 0.056 RESID 128 (P): C 176.010 176.010 176.292 -0.282 RESID 128 (P): CA 63.630 63.630 62.608 1.022 RESID 128 (P): CB 31.940 31.940 32.473 -0.533 RESID 129 (V): N 122.940 122.940 121.796 1.144 RESID 129 (V): HA 3.990 3.990 3.487 0.503 RESID 129 (V): C 173.650 173.650 175.547 -1.897 RESID 129 (V): CA 60.980 60.980 63.479 -2.499 RESID 129 (V): CB 32.130 32.130 32.186 -0.056 RESID 129 (V): H 7.990 7.990 8.447 -0.457 RESID 130 (K): N 124.620 124.620 129.967 -5.347 RESID 130 (K): HA 4.510 4.510 4.362 0.148 RESID 130 (K): C 174.900 174.900 176.298 -1.398 RESID 130 (K): CA 53.150 53.150 55.342 -2.192 RESID 130 (K): CB 34.510 34.510 31.710 2.800 RESID 130 (K): H 8.240 8.240 8.302 -0.062 RESID 131 (L): HA 3.800 3.800 4.137 -0.337 RESID 131 (L): C 178.400 178.400 178.276 0.124 RESID 131 (L): CA 56.050 56.050 56.152 -0.102 RESID 131 (L): CB 40.800 40.800 41.621 -0.821 RESID 132 (S): N 115.550 115.550 115.332 0.218 RESID 132 (S): HA 4.610 4.610 4.409 0.201 RESID 132 (S): C 172.970 172.970 173.927 -0.957 RESID 132 (S): CA 58.620 58.620 57.605 1.015 RESID 132 (S): CB 63.310 63.310 62.037 1.273 RESID 132 (S): H 9.070 9.070 8.090 0.980 N HA C CA CB H RESID 3 (L): 3.336 -0.065 -1.114 0.632 -1.187 0.283 RESID 4 (P): ----- -0.006 ----- 0.794 0.139 ----- RESID 5 (S): ----- 0.222 -0.027 0.640 -0.157 ----- RESID 6 (G): 2.645 ----- -1.500 -0.445 ----- 0.956 RESID 7 (H): -2.043 -0.329 ----- 2.874 0.786 -0.642 RESID 8 (P): ----- 0.201 1.189 -0.339 -0.967 ----- RESID 9 (K): 1.114 -0.091 -0.461 0.602 ----- 0.571 RESID 10 (S): -0.971 -0.011 0.278 -0.992 ----- 0.949 RESID 11 (R): -0.440 0.030 -0.406 -0.511 0.388 -0.882 RESID 12 (L): 0.367 -0.124 -0.761 -1.878 -1.582 -0.607 RESID 13 (I): -0.668 -0.064 0.745 0.585 -0.439 0.273 RESID 14 (K): 4.014 0.028 0.846 1.709 -0.265 0.083 RESID 15 (K): 0.373 0.158 0.231 -0.445 -0.375 -0.075 RESID 16 (F): -0.880 0.494 2.973 -3.406 0.811 0.651 RESID 17 (T): 3.759 0.461 -0.492 1.114 0.799 1.233 RESID 18 (A): -0.285 0.144 0.460 0.253 -0.208 -0.289 RESID 19 (L): -1.097 0.065 0.655 2.493 0.204 -0.030 RESID 20 (G): -2.970 ----- ----- -0.551 ----- 0.475 RESID 21 (P): ----- 0.631 -1.332 0.884 -3.447 ----- RESID 22 (Y): 3.792 0.965 -0.110 -1.312 3.765 -0.359 RESID 23 (I): -5.514 0.098 -2.076 0.804 0.236 0.619 RESID 24 (R): -0.021 ----- 0.756 -4.107 ----- -0.548 RESID 25 (E): 3.573 -0.073 -0.232 3.107 -0.426 0.642 RESID 26 (G): 3.637 ----- 0.817 1.013 ----- 0.289 RESID 27 (Q): -0.520 -0.273 -1.086 -0.961 -0.502 -1.033 RESID 28 (C): -2.227 -0.003 -1.488 -0.960 -1.466 -0.558 RESID 29 (E): 1.960 0.089 -0.400 -0.266 -1.250 -0.764 RESID 31 (N): ----- -0.171 ----- 1.735 -1.550 ----- RESID 32 (R): ----- 1.140 ----- -0.106 2.448 ----- RESID 34 (F): ----- 0.305 -1.027 1.576 2.496 ----- RESID 35 (F): 6.036 0.364 -1.476 -0.344 1.009 0.769 RESID 36 (D): 1.388 -0.106 ----- 0.921 0.147 0.743 RESID 37 (C): ----- -0.761 -0.869 -0.501 0.056 ----- RESID 38 (L): 8.118 -1.043 -1.664 -1.566 -5.131 0.002 RESID 39 (A): -1.656 -0.315 1.561 2.426 0.177 -0.739 RESID 40 (V): -1.631 -0.060 -0.599 0.510 0.843 0.493 RESID 41 (C): ----- -0.951 -1.230 1.779 -3.034 ----- RESID 42 (V): 14.394 -0.677 0.087 1.652 -0.504 0.283 RESID 43 (N): 1.212 -0.028 2.071 -0.538 -1.379 -0.425 RESID 44 (V): 1.102 -0.291 -1.096 0.808 -0.960 -0.078 RESID 45 (K): 2.283 0.006 ----- 0.186 -0.347 0.203 RESID 46 (P): ----- -0.060 -1.381 0.513 -0.285 ----- RESID 47 (A): 2.559 0.225 -1.150 -1.089 -0.970 -0.018 RESID 48 (P): ----- -0.491 0.187 1.075 -0.185 ----- RESID 49 (E): -0.709 0.041 -0.525 0.213 -0.684 0.635 RESID 50 (K): 1.331 0.087 -0.276 -1.110 0.247 0.467 RESID 51 (R): 0.033 -0.192 -0.484 1.626 -0.044 -0.191 RESID 52 (E): 0.548 0.399 0.040 0.160 ----- 0.353 RESID 53 (F): 1.399 0.350 1.168 0.694 2.999 1.457 RESID 54 (W): 2.846 1.156 1.403 -1.460 0.976 0.514 RESID 55 (G): 3.852 ----- ----- 2.107 ----- 1.242 RESID 57 (W): ----- 0.129 ----- 2.368 ----- ----- RESID 58 (M): 1.332 -0.296 ----- 1.163 0.917 1.245 RESID 59 (E): ----- 0.195 1.002 0.180 ----- ----- RESID 60 (L): 7.788 1.206 1.686 -0.739 2.720 1.209 RESID 61 (E): 4.570 0.724 0.037 0.443 -0.771 1.206 RESID 62 (A): 0.719 -0.026 -1.424 0.305 2.720 0.686 RESID 63 (Q): -1.250 0.507 -1.992 -1.466 0.110 0.206 RESID 64 (E): 0.340 -0.538 -0.027 2.007 -0.321 0.063 RESID 65 (K): -4.472 0.151 0.885 -0.542 1.459 0.548 RESID 66 (R): -0.670 0.211 -1.027 -2.118 0.630 0.191 RESID 67 (F): 2.562 0.766 1.373 -0.892 -2.223 0.112 RESID 68 (T): -5.254 1.485 2.860 -2.954 -0.556 1.151 RESID 69 (Y): -8.660 1.026 -0.889 -1.790 2.445 -0.549 RESID 70 (R): -2.938 0.769 0.431 0.143 -1.788 -0.604 RESID 71 (Y): -1.120 ----- ----- -0.710 ----- 1.117 RESID 72 (Q): ----- -0.173 ----- 0.423 -1.519 ----- RESID 73 (F): ----- 1.152 0.885 -4.337 -0.251 ----- RESID 74 (G): 0.655 ----- ----- 1.810 ----- 1.100 RESID 75 (L): ----- 0.631 0.335 -0.619 1.072 ----- RESID 76 (F): 13.700 -0.429 -0.077 -0.018 ----- 2.055 RESID 77 (D): 1.959 -0.300 1.752 0.214 -2.051 -0.713 RESID 78 (K): -2.912 -0.065 -0.502 -0.820 -1.259 0.509 RESID 79 (E): 1.277 0.023 -0.586 -0.769 0.645 -0.384 RESID 80 (G): 2.651 ----- -1.287 -0.056 ----- 0.087 RESID 81 (N): 0.098 0.202 -1.095 -0.422 0.268 -0.226 RESID 82 (W): -0.912 0.745 1.488 0.046 ----- 0.550 RESID 83 (T): -4.864 0.155 0.220 -1.349 1.841 0.554 RESID 84 (V): 2.704 -0.000 0.402 2.743 -0.016 0.740 RESID 85 (V): 0.298 0.177 ----- -0.572 2.158 -0.801 RESID 86 (P): ----- -0.018 -0.006 0.197 -0.335 ----- RESID 87 (I): 2.158 0.701 0.179 0.317 0.814 0.488 RESID 88 (N): -6.223 -0.276 ----- -0.692 -2.182 0.335 RESID 90 (T): ----- -0.105 0.196 0.282 -0.371 ----- RESID 91 (E): 0.557 0.021 0.375 0.348 0.140 0.667 RESID 92 (V): 0.273 -0.253 -0.583 0.089 -0.041 -0.897 RESID 93 (V): -0.651 -0.420 0.225 1.457 -0.072 0.403 RESID 94 (E): -0.446 -0.041 0.634 0.671 0.457 -0.543 RESID 95 (R): -0.241 0.150 1.299 -0.589 -0.132 -0.083 RESID 96 (L): 4.993 -0.461 -1.675 1.193 -1.722 0.755 RESID 97 (E): -2.050 -0.289 -1.189 0.711 -1.320 0.445 RESID 98 (Y): -1.520 -0.156 1.357 -0.105 0.228 0.404 RESID 99 (T): -6.046 0.149 1.657 -1.635 0.780 0.518 RESID 100 (L): 4.384 -0.679 -0.015 -0.612 0.048 -0.318 RESID 101 (R): 0.105 -0.328 0.101 0.917 -0.771 0.082 RESID 102 (E): 1.055 -0.218 -0.409 0.670 0.965 0.256 RESID 103 (F): -2.364 -0.239 -1.980 -1.861 0.448 -0.951 RESID 104 (H): 0.404 -1.247 -1.816 1.124 2.184 0.709 RESID 105 (E): -0.656 -0.248 -0.536 0.519 0.002 0.227 RESID 106 (K): -3.221 0.004 0.630 -0.387 0.529 -1.359 RESID 107 (L): 2.374 -0.725 -1.245 0.853 0.026 -0.452 RESID 108 (R): 0.431 -0.425 0.031 -0.757 -0.324 1.131 RESID 109 (D): -0.010 -0.042 0.582 -0.214 -0.928 0.409 RESID 110 (L): 1.572 0.117 1.057 -0.083 -0.805 0.354 RESID 111 (L): 3.333 -0.002 0.506 0.513 -2.266 0.493 RESID 112 (I): 3.166 0.346 2.772 -0.679 -0.589 0.379 RESID 113 (S): 5.415 0.155 -1.277 0.579 -0.755 -0.051 RESID 114 (M): 3.580 0.094 -1.394 -0.356 0.428 0.205 RESID 115 (E): -1.259 -0.056 -0.279 0.293 -0.582 0.213 RESID 116 (L): -0.287 0.164 -1.313 -0.255 2.947 0.116 RESID 117 (A): -4.633 0.069 -0.883 -1.796 0.828 -1.133 RESID 118 (L): -1.261 -0.209 -0.306 -0.401 -2.208 -0.088 RESID 119 (E): 3.978 0.244 -2.634 -0.516 -0.240 -0.191 RESID 120 (P): ----- -0.241 -0.161 -1.220 -0.053 ----- RESID 121 (S): 2.316 -0.274 -1.199 0.203 -0.920 0.035 RESID 122 (D): 3.698 -0.183 -0.682 0.451 -0.485 0.058 RESID 123 (D): -0.959 -0.106 0.192 -0.542 -0.376 0.039 RESID 124 (F): 2.465 0.329 0.805 -1.142 0.185 0.556 RESID 125 (N): 6.927 0.055 1.779 1.779 -1.024 0.170 RESID 126 (D): -0.423 -0.330 1.240 0.792 -0.768 -1.037 RESID 127 (E): 6.128 -0.222 ----- 1.915 ----- 0.833 RESID 128 (P): ----- 0.056 -0.282 1.022 -0.533 ----- RESID 129 (V): 1.144 0.503 -1.897 -2.499 -0.056 -0.457 RESID 130 (K): -5.347 0.148 -1.398 -2.192 2.800 -0.062 RESID 131 (L): ----- -0.337 0.124 -0.102 -0.821 ----- RESID 132 (S): 0.218 0.201 -0.957 1.015 1.273 0.980 DATA CS_STAT_INFO N RMS: 3.655 ppm Count: 106 Average Difference: -0.860 +/- 3.569 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 131 Average Difference: -0.059 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 111 Average Difference: 0.107 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 127 Average Difference: -0.036 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 111 Average Difference: 0.087 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 106 Average Difference: -0.201 +/- 0.639 ppm