For BMRB entry 19550: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 120.782 -1.372 RESID 6 (I): HA 4.100 4.100 4.285 -0.185 RESID 6 (I): C 175.700 175.700 173.467 2.233 RESID 6 (I): CA 60.890 60.890 61.300 -0.410 RESID 6 (I): CB 39.080 39.080 39.687 -0.607 RESID 6 (I): H 8.360 8.360 7.761 0.599 RESID 7 (D): N 126.100 126.100 126.451 -0.351 RESID 7 (D): HA 4.800 4.800 4.801 -0.001 RESID 7 (D): C 174.610 174.610 174.339 0.271 RESID 7 (D): CA 51.910 51.910 53.394 -1.484 RESID 7 (D): CB 41.240 41.240 41.433 -0.193 RESID 7 (D): H 8.420 8.420 8.447 -0.027 RESID 8 (P): HA 4.240 4.240 4.432 -0.192 RESID 8 (P): C 177.110 177.110 176.901 0.209 RESID 8 (P): CA 63.540 63.540 63.701 -0.161 RESID 8 (P): CB 31.880 31.880 31.891 -0.011 RESID 9 (F): N 119.020 119.020 112.036 6.984 RESID 9 (F): HA 4.490 4.490 4.815 -0.325 RESID 9 (F): C 176.380 176.380 174.362 2.018 RESID 9 (F): CA 58.320 58.320 56.375 1.945 RESID 9 (F): CB 38.770 38.770 39.130 -0.360 RESID 9 (F): H 8.210 8.210 7.003 1.207 RESID 10 (T): N 115.230 115.230 117.247 -2.017 RESID 10 (T): HA 4.110 4.110 4.387 -0.277 RESID 10 (T): C 174.660 174.660 173.296 1.364 RESID 10 (T): CA 62.490 62.490 62.311 0.179 RESID 10 (T): CB 69.550 69.550 69.003 0.547 RESID 10 (T): H 7.740 7.740 8.130 -0.390 RESID 11 (E): N 122.990 122.990 119.909 3.081 RESID 11 (E): HA 4.120 4.120 4.571 -0.451 RESID 11 (E): C 176.620 176.620 175.761 0.859 RESID 11 (E): CA 56.920 56.920 55.370 1.550 RESID 11 (E): CB 29.900 29.900 30.684 -0.784 RESID 11 (E): H 8.170 8.170 7.697 0.473 RESID 12 (S): N 116.410 116.410 117.761 -1.351 RESID 12 (S): HA 4.290 4.290 4.531 -0.241 RESID 12 (S): C 174.570 174.570 174.851 -0.281 RESID 12 (S): CA 58.540 58.540 57.591 0.949 RESID 12 (S): CB 63.460 63.460 63.986 -0.526 RESID 12 (S): H 8.150 8.150 8.358 -0.208 RESID 13 (L): N 123.780 123.780 123.729 0.051 RESID 13 (L): HA 4.210 4.210 4.302 -0.092 RESID 13 (L): C 177.370 177.370 177.537 -0.167 RESID 13 (L): CA 55.240 55.240 55.589 -0.348 RESID 13 (L): CB 42.060 42.060 42.278 -0.218 RESID 13 (L): H 8.050 8.050 8.463 -0.413 RESID 14 (K): N 121.430 121.430 127.889 -6.459 RESID 14 (K): HA 4.160 4.160 4.352 -0.192 RESID 14 (K): C 176.560 176.560 175.401 1.159 RESID 14 (K): CA 56.340 56.340 56.145 0.195 RESID 14 (K): CB 32.950 32.950 31.819 1.131 RESID 14 (K): H 8.030 8.030 8.766 -0.736 RESID 15 (E): N 121.690 121.690 121.063 0.627 RESID 15 (E): HA 4.160 4.160 4.509 -0.349 RESID 15 (E): C 176.410 176.410 175.082 1.328 RESID 15 (E): CA 56.530 56.530 55.934 0.597 RESID 15 (E): H 8.230 8.230 7.857 0.373 RESID 16 (I): N 121.200 121.200 122.557 -1.357 RESID 16 (I): HA 4.020 4.020 4.436 -0.416 RESID 16 (I): C 176.160 176.160 175.565 0.595 RESID 16 (I): CA 61.130 61.130 60.806 0.324 RESID 16 (I): CB 38.830 38.830 39.421 -0.591 RESID 16 (I): H 8.010 8.010 8.416 -0.406 RESID 17 (E): N 124.670 124.670 123.757 0.913 RESID 17 (E): HA 4.240 4.240 4.561 -0.321 RESID 17 (E): C 176.310 176.310 176.715 -0.405 RESID 17 (E): CA 56.410 56.410 56.638 -0.228 RESID 17 (E): H 8.340 8.340 8.609 -0.269 RESID 18 (T): N 116.050 116.050 114.124 1.926 RESID 18 (T): HA 4.200 4.200 4.637 -0.437 RESID 18 (T): C 174.110 174.110 173.530 0.580 RESID 18 (T): CA 61.570 61.570 61.362 0.208 RESID 18 (T): CB 69.720 69.720 69.696 0.024 RESID 18 (T): H 8.090 8.090 7.816 0.274 RESID 19 (R): N 124.910 124.910 121.484 3.426 RESID 19 (R): HA 4.530 4.530 4.831 -0.301 RESID 19 (R): CA 53.920 53.920 53.974 -0.054 RESID 19 (R): CB 30.080 30.080 30.844 -0.764 RESID 19 (R): H 8.350 8.350 8.433 -0.083 RESID 20 (P): HA 4.320 4.320 4.544 -0.224 RESID 20 (P): C 177.240 177.240 177.015 0.225 RESID 20 (P): CA 63.420 63.420 62.617 0.803 RESID 20 (P): CB 31.980 31.980 32.221 -0.241 RESID 21 (G): N 109.690 109.690 109.441 0.249 RESID 21 (G): C 173.990 173.990 173.463 0.527 RESID 21 (G): CA 45.090 45.090 45.237 -0.147 RESID 21 (G): H 8.460 8.460 8.014 0.446 RESID 22 (S): N 115.170 115.170 114.747 0.423 RESID 22 (S): HA 4.380 4.380 4.208 0.172 RESID 22 (S): C 173.110 173.110 172.709 0.401 RESID 22 (S): CA 58.540 58.540 58.537 0.003 RESID 22 (S): CB 64.060 64.060 63.076 0.984 RESID 22 (S): H 8.100 8.100 8.125 -0.025 RESID 23 (I): N 122.590 122.590 118.759 3.831 RESID 23 (I): HA 4.680 4.680 4.386 0.294 RESID 23 (I): C 175.990 175.990 175.335 0.655 RESID 23 (I): CA 59.670 59.670 59.170 0.500 RESID 23 (I): CB 39.190 39.190 39.837 -0.647 RESID 23 (I): H 7.970 7.970 7.584 0.386 RESID 24 (V): N 123.620 123.620 126.418 -2.798 RESID 24 (V): HA 4.440 4.440 4.474 -0.034 RESID 24 (V): C 173.350 173.350 173.692 -0.342 RESID 24 (V): CA 59.600 59.600 58.946 0.654 RESID 24 (V): CB 35.020 35.020 36.138 -1.118 RESID 24 (V): H 8.940 8.940 9.032 -0.092 RESID 25 (R): N 123.390 123.390 128.394 -5.004 RESID 25 (R): HA 5.020 5.020 4.456 0.564 RESID 25 (R): C 176.170 176.170 175.319 0.851 RESID 25 (R): CA 54.370 54.370 55.372 -1.002 RESID 25 (R): CB 30.720 30.720 30.380 0.340 RESID 25 (R): H 8.190 8.190 8.616 -0.426 RESID 26 (G): N 111.510 111.510 113.322 -1.812 RESID 26 (G): C 171.120 171.120 172.254 -1.134 RESID 26 (G): CA 43.980 43.980 43.867 0.112 RESID 26 (G): H 8.890 8.890 8.430 0.460 RESID 27 (V): N 117.440 117.440 118.282 -0.842 RESID 27 (V): HA 4.790 4.790 4.427 0.363 RESID 27 (V): C 175.610 175.610 174.426 1.184 RESID 27 (V): CA 59.800 59.800 60.084 -0.284 RESID 27 (V): CB 35.120 35.120 35.886 -0.766 RESID 27 (V): H 7.750 7.750 7.782 -0.032 RESID 28 (V): N 126.620 126.620 128.783 -2.163 RESID 28 (V): HA 3.790 3.790 4.125 -0.335 RESID 28 (V): C 176.960 176.960 177.084 -0.124 RESID 28 (V): CA 63.950 63.950 63.274 0.676 RESID 28 (V): CB 31.540 31.540 29.899 1.641 RESID 28 (V): H 8.880 8.880 8.340 0.540 RESID 29 (V): N 126.200 126.200 125.812 0.388 RESID 29 (V): HA 4.310 4.310 4.266 0.044 RESID 29 (V): C 175.550 175.550 175.461 0.089 RESID 29 (V): CA 62.170 62.170 62.435 -0.265 RESID 29 (V): CB 33.380 33.380 31.921 1.459 RESID 29 (V): H 9.180 9.180 8.319 0.861 RESID 30 (A): N 121.340 121.340 122.380 -1.040 RESID 30 (A): HA 4.320 4.320 4.513 -0.193 RESID 30 (A): C 174.320 174.320 174.824 -0.504 RESID 30 (A): CA 52.550 52.550 52.173 0.377 RESID 30 (A): CB 21.890 21.890 21.979 -0.089 RESID 30 (A): H 7.660 7.660 7.547 0.113 RESID 31 (I): N 120.290 120.290 121.912 -1.622 RESID 31 (I): HA 4.270 4.270 4.345 -0.075 RESID 31 (I): C 174.300 174.300 175.236 -0.936 RESID 31 (I): CA 61.590 61.590 59.638 1.952 RESID 31 (I): CB 41.240 41.240 38.050 3.190 RESID 31 (I): H 8.460 8.460 8.478 -0.018 RESID 32 (D): N 128.130 128.130 128.365 -0.235 RESID 32 (D): HA 4.720 4.720 4.593 0.127 RESID 32 (D): C 174.710 174.710 176.750 -2.040 RESID 32 (D): CA 52.700 52.700 54.783 -2.083 RESID 32 (D): CB 42.870 42.870 42.202 0.668 RESID 32 (D): H 8.510 8.510 7.864 0.646 RESID 33 (K): N 118.560 118.560 119.270 -0.710 RESID 33 (K): HA 3.750 3.750 4.222 -0.472 RESID 33 (K): C 175.870 175.870 176.018 -0.148 RESID 33 (K): CA 58.740 58.740 58.410 0.330 RESID 33 (K): CB 31.000 31.000 32.586 -1.586 RESID 33 (K): H 8.440 8.440 8.423 0.017 RESID 34 (D): N 116.030 116.030 117.256 -1.226 RESID 34 (D): HA 4.680 4.680 4.807 -0.127 RESID 34 (D): C 176.480 176.480 175.025 1.455 RESID 34 (D): CA 55.130 55.130 54.197 0.933 RESID 34 (D): CB 42.050 42.050 42.714 -0.664 RESID 34 (D): H 8.600 8.600 8.715 -0.115 RESID 35 (V): N 120.740 120.740 113.917 6.823 RESID 35 (V): HA 4.560 4.560 4.984 -0.424 RESID 35 (V): C 172.730 172.730 174.267 -1.537 RESID 35 (V): CA 61.160 61.160 59.764 1.396 RESID 35 (V): CB 36.150 36.150 35.150 1.000 RESID 35 (V): H 8.100 8.100 7.321 0.779 RESID 36 (V): N 125.410 125.410 117.759 7.651 RESID 36 (V): HA 4.180 4.180 4.369 -0.189 RESID 36 (V): C 174.080 174.080 174.380 -0.300 RESID 36 (V): CA 61.010 61.010 61.415 -0.405 RESID 36 (V): CB 33.600 33.600 35.794 -2.194 RESID 36 (V): H 9.040 9.040 8.742 0.298 RESID 37 (L): N 127.340 127.340 126.631 0.709 RESID 37 (L): HA 5.070 5.070 4.840 0.230 RESID 37 (L): C 176.570 176.570 175.852 0.718 RESID 37 (L): CA 53.290 53.290 54.041 -0.751 RESID 37 (L): CB 43.090 43.090 43.788 -0.698 RESID 37 (L): H 8.680 8.680 8.882 -0.202 RESID 38 (V): N 123.160 123.160 122.610 0.550 RESID 38 (V): HA 4.650 4.650 4.551 0.099 RESID 38 (V): C 174.400 174.400 173.779 0.621 RESID 38 (V): CA 59.900 59.900 60.449 -0.548 RESID 38 (V): CB 35.480 35.480 36.154 -0.674 RESID 38 (V): H 9.110 9.110 8.108 1.002 RESID 39 (D): N 124.800 124.800 122.675 2.125 RESID 39 (D): HA 4.860 4.860 4.924 -0.064 RESID 39 (D): C 175.670 175.670 175.581 0.089 RESID 39 (D): CA 52.670 52.670 52.343 0.327 RESID 39 (D): CB 41.180 41.180 42.159 -0.979 RESID 39 (D): H 9.130 9.130 8.637 0.493 RESID 40 (A): N 131.900 131.900 129.135 2.765 RESID 40 (A): HA 4.720 4.720 4.458 0.262 RESID 40 (A): C 176.360 176.360 177.279 -0.919 RESID 40 (A): CA 50.270 50.270 51.074 -0.804 RESID 40 (A): CB 19.180 19.180 18.444 0.736 RESID 40 (A): H 9.200 9.200 8.538 0.662 RESID 41 (G): N 106.920 106.920 107.902 -0.982 RESID 41 (G): C 174.910 174.910 174.100 0.810 RESID 41 (G): CA 45.820 45.820 45.316 0.504 RESID 41 (G): H 8.480 8.480 7.863 0.617 RESID 42 (L): N 119.140 119.140 117.510 1.630 RESID 42 (L): HA 4.470 4.470 4.942 -0.472 RESID 42 (L): C 177.120 177.120 175.595 1.525 RESID 42 (L): CA 53.800 53.800 53.197 0.604 RESID 42 (L): CB 41.040 41.040 42.891 -1.851 RESID 42 (L): H 7.530 7.530 8.008 -0.478 RESID 43 (K): N 118.930 118.930 118.161 0.769 RESID 43 (K): HA 3.900 3.900 4.281 -0.381 RESID 43 (K): C 176.330 176.330 176.804 -0.474 RESID 43 (K): CA 58.660 58.660 57.331 1.329 RESID 43 (K): CB 31.770 31.770 32.870 -1.100 RESID 43 (K): H 8.360 8.360 8.354 0.006 RESID 44 (S): N 110.660 110.660 117.676 -7.016 RESID 44 (S): HA 4.480 4.480 4.525 -0.045 RESID 44 (S): C 173.600 173.600 173.840 -0.240 RESID 44 (S): CA 56.480 56.480 58.070 -1.590 RESID 44 (S): CB 65.010 65.010 63.753 1.257 RESID 44 (S): H 7.410 7.410 7.911 -0.501 RESID 45 (E): N 122.630 122.630 126.076 -3.446 RESID 45 (E): HA 4.290 4.290 4.097 0.193 RESID 45 (E): C 176.430 176.430 176.394 0.036 RESID 45 (E): CA 57.710 57.710 57.417 0.293 RESID 45 (E): CB 29.650 29.650 29.696 -0.046 RESID 45 (E): H 8.820 8.820 8.654 0.166 RESID 46 (S): N 119.370 119.370 122.221 -2.851 RESID 46 (S): HA 4.530 4.530 4.353 0.177 RESID 46 (S): C 172.070 172.070 174.112 -2.042 RESID 46 (S): CA 58.460 58.460 59.660 -1.200 RESID 46 (S): CB 64.560 64.560 63.610 0.950 RESID 46 (S): H 9.000 9.000 8.161 0.839 RESID 47 (A): N 128.620 128.620 130.538 -1.918 RESID 47 (A): HA 4.820 4.820 4.317 0.503 RESID 47 (A): C 176.140 176.140 176.630 -0.490 RESID 47 (A): CA 50.890 50.890 52.263 -1.373 RESID 47 (A): CB 19.560 19.560 19.507 0.053 RESID 47 (A): H 8.530 8.530 8.593 -0.063 RESID 48 (I): N 125.700 125.700 123.809 1.891 RESID 48 (I): HA 4.650 4.650 4.467 0.183 RESID 48 (I): C 173.370 173.370 173.669 -0.299 RESID 48 (I): CA 57.400 57.400 57.356 0.044 RESID 48 (I): CB 40.920 40.920 41.431 -0.511 RESID 48 (I): H 9.180 9.180 8.419 0.761 RESID 49 (P): HA 4.450 4.450 4.560 -0.110 RESID 49 (P): C 177.590 177.590 177.396 0.194 RESID 49 (P): CA 63.860 63.860 62.568 1.292 RESID 49 (P): CB 32.540 32.540 31.901 0.639 RESID 50 (A): N 125.830 125.830 127.680 -1.850 RESID 50 (A): HA 3.970 3.970 4.127 -0.157 RESID 50 (A): C 178.890 178.890 178.933 -0.043 RESID 50 (A): CA 54.790 54.790 55.298 -0.508 RESID 50 (A): CB 17.960 17.960 18.466 -0.506 RESID 50 (A): H 8.240 8.240 8.277 -0.037 RESID 51 (E): N 115.100 115.100 117.163 -2.063 RESID 51 (E): HA 3.690 3.690 3.968 -0.278 RESID 51 (E): C 177.810 177.810 177.395 0.415 RESID 51 (E): CA 59.070 59.070 58.887 0.183 RESID 51 (E): CB 29.000 29.000 28.923 0.077 RESID 51 (E): H 8.570 8.570 8.723 -0.153 RESID 52 (Q): N 115.730 115.730 117.127 -1.397 RESID 52 (Q): HA 3.880 3.880 4.138 -0.258 RESID 52 (Q): C 175.860 175.860 177.800 -1.940 RESID 52 (Q): CA 57.540 57.540 57.606 -0.066 RESID 52 (Q): CB 27.890 27.890 29.086 -1.196 RESID 52 (Q): H 7.450 7.450 7.763 -0.313 RESID 53 (F): N 115.730 115.730 116.713 -0.983 RESID 53 (F): HA 4.680 4.680 4.405 0.275 RESID 53 (F): C 174.660 174.660 176.902 -2.242 RESID 53 (F): CA 56.770 56.770 59.576 -2.806 RESID 53 (F): CB 40.270 40.270 39.357 0.913 RESID 53 (F): H 7.850 7.850 7.234 0.616 RESID 54 (K): N 119.700 119.700 118.763 0.937 RESID 54 (K): HA 4.690 4.690 4.278 0.412 RESID 54 (K): C 176.780 176.780 175.751 1.029 RESID 54 (K): CA 56.030 56.030 56.535 -0.505 RESID 54 (K): CB 34.870 34.870 33.551 1.319 RESID 54 (K): H 7.010 7.010 8.189 -1.179 RESID 55 (N): N 120.160 120.160 116.369 3.791 RESID 55 (N): HA 4.660 4.660 4.857 -0.197 RESID 55 (N): C 177.610 177.610 176.748 0.862 RESID 55 (N): CA 50.740 50.740 52.126 -1.386 RESID 55 (N): CB 38.610 38.610 40.303 -1.693 RESID 55 (N): H 8.540 8.540 7.985 0.555 RESID 56 (A): N 120.710 120.710 120.570 0.140 RESID 56 (A): HA 4.040 4.040 4.159 -0.119 RESID 56 (A): C 178.550 178.550 178.891 -0.341 RESID 56 (A): CA 54.550 54.550 54.650 -0.100 RESID 56 (A): CB 18.030 18.030 18.737 -0.707 RESID 56 (A): H 8.430 8.430 8.638 -0.208 RESID 57 (Q): N 114.930 114.930 117.484 -2.554 RESID 57 (Q): HA 4.310 4.310 4.228 0.082 RESID 57 (Q): C 176.090 176.090 176.522 -0.432 RESID 57 (Q): CA 55.810 55.810 56.230 -0.420 RESID 57 (Q): CB 28.660 28.660 28.794 -0.134 RESID 57 (Q): H 7.590 7.590 8.125 -0.535 RESID 58 (G): N 107.910 107.910 106.791 1.119 RESID 58 (G): C 173.640 173.640 173.399 0.241 RESID 58 (G): CA 45.400 45.400 44.781 0.619 RESID 58 (G): H 8.160 8.160 7.654 0.506 RESID 59 (E): N 119.720 119.720 118.709 1.011 RESID 59 (E): HA 4.340 4.340 4.504 -0.164 RESID 59 (E): C 175.790 175.790 175.403 0.387 RESID 59 (E): CA 54.330 54.330 54.589 -0.259 RESID 59 (E): CB 30.790 30.790 32.692 -1.902 RESID 59 (E): H 7.720 7.720 7.834 -0.114 RESID 60 (L): N 123.030 123.030 127.011 -3.981 RESID 60 (L): HA 4.300 4.300 4.239 0.061 RESID 60 (L): C 177.670 177.670 177.435 0.235 RESID 60 (L): CA 55.000 55.000 56.059 -1.059 RESID 60 (L): CB 43.000 43.000 42.455 0.545 RESID 60 (L): H 8.710 8.710 8.752 -0.042 RESID 61 (E): N 123.570 123.570 125.004 -1.434 RESID 61 (E): HA 4.380 4.380 4.097 0.283 RESID 61 (E): C 175.390 175.390 176.424 -1.034 RESID 61 (E): CA 55.860 55.860 57.834 -1.974 RESID 61 (E): CB 30.200 30.200 29.677 0.523 RESID 61 (E): H 8.800 8.800 8.815 -0.015 RESID 62 (I): N 113.670 113.670 115.354 -1.684 RESID 62 (I): HA 4.430 4.430 4.488 -0.058 RESID 62 (I): C 172.590 172.590 174.781 -2.191 RESID 62 (I): CA 58.980 58.980 59.665 -0.685 RESID 62 (I): CB 41.870 41.870 40.391 1.479 RESID 62 (I): H 6.790 6.790 7.440 -0.650 RESID 63 (Q): N 119.490 119.490 119.127 0.363 RESID 63 (Q): HA 4.380 4.380 4.486 -0.106 RESID 63 (Q): C 175.070 175.070 173.899 1.171 RESID 63 (Q): CA 53.230 53.230 54.308 -1.078 RESID 63 (Q): CB 32.650 32.650 31.883 0.767 RESID 63 (Q): H 8.380 8.380 8.259 0.121 RESID 64 (V): N 120.770 120.770 120.474 0.296 RESID 64 (V): HA 3.090 3.090 3.480 -0.390 RESID 64 (V): C 177.130 177.130 176.746 0.384 RESID 64 (V): CA 65.610 65.610 65.018 0.592 RESID 64 (V): CB 31.120 31.120 30.885 0.235 RESID 64 (V): H 8.370 8.370 8.499 -0.129 RESID 65 (G): N 116.720 116.720 116.360 0.360 RESID 65 (G): C 174.150 174.150 174.359 -0.209 RESID 65 (G): CA 44.410 44.410 44.590 -0.180 RESID 65 (G): H 8.870 8.870 8.637 0.233 RESID 66 (D): N 121.340 121.340 123.272 -1.932 RESID 66 (D): HA 4.490 4.490 4.563 -0.073 RESID 66 (D): C 175.190 175.190 175.846 -0.656 RESID 66 (D): CA 54.780 54.780 55.130 -0.350 RESID 66 (D): CB 40.930 40.930 41.746 -0.816 RESID 66 (D): H 7.810 7.810 7.747 0.063 RESID 67 (E): N 119.480 119.480 123.518 -4.038 RESID 67 (E): HA 5.140 5.140 4.225 0.915 RESID 67 (E): C 176.490 176.490 175.921 0.569 RESID 67 (E): CA 54.950 54.950 57.462 -2.512 RESID 67 (E): CB 31.210 31.210 29.825 1.385 RESID 67 (E): H 8.320 8.320 8.536 -0.216 RESID 68 (V): N 116.520 116.520 118.100 -1.580 RESID 68 (V): HA 4.510 4.510 4.515 -0.005 RESID 68 (V): C 173.620 173.620 174.206 -0.586 RESID 68 (V): CA 58.880 58.880 59.377 -0.497 RESID 68 (V): CB 35.940 35.940 35.194 0.746 RESID 68 (V): H 8.690 8.690 7.742 0.948 RESID 69 (D): N 122.790 122.790 123.175 -0.385 RESID 69 (D): HA 5.130 5.130 4.846 0.284 RESID 69 (D): C 175.910 175.910 175.498 0.412 RESID 69 (D): CA 53.870 53.870 53.344 0.526 RESID 69 (D): CB 41.640 41.640 41.869 -0.229 RESID 69 (D): H 8.280 8.280 8.406 -0.126 RESID 70 (V): N 120.490 120.490 121.502 -1.012 RESID 70 (V): HA 4.280 4.280 4.470 -0.190 RESID 70 (V): C 173.530 173.530 174.898 -1.368 RESID 70 (V): CA 60.120 60.120 60.772 -0.652 RESID 70 (V): CB 34.830 34.830 35.106 -0.276 RESID 70 (V): H 9.090 9.090 8.860 0.230 RESID 71 (A): N 127.580 127.580 129.341 -1.761 RESID 71 (A): HA 4.660 4.660 4.327 0.333 RESID 71 (A): C 177.380 177.380 176.746 0.634 RESID 71 (A): CA 50.930 50.930 51.505 -0.575 RESID 71 (A): CB 18.800 18.800 18.737 0.063 RESID 71 (A): H 8.460 8.460 8.531 -0.071 RESID 72 (L): N 124.200 124.200 125.863 -1.663 RESID 72 (L): HA 4.230 4.230 4.168 0.062 RESID 72 (L): CA 55.090 55.090 55.440 -0.350 RESID 72 (L): CB 42.450 42.450 42.534 -0.084 RESID 72 (L): H 8.390 8.390 8.049 0.341 RESID 73 (D): N 119.980 119.980 125.196 -5.216 RESID 73 (D): HA 4.450 4.450 4.709 -0.259 RESID 73 (D): C 175.910 175.910 175.558 0.352 RESID 73 (D): CA 54.480 54.480 53.290 1.190 RESID 73 (D): H 8.440 8.440 8.260 0.180 RESID 74 (A): N 122.830 122.830 125.392 -2.562 RESID 74 (A): HA 4.240 4.240 4.580 -0.340 RESID 74 (A): C 177.690 177.690 176.337 1.353 RESID 74 (A): CA 52.360 52.360 51.414 0.946 RESID 74 (A): CB 19.330 19.330 19.411 -0.081 RESID 74 (A): H 7.920 7.920 8.266 -0.346 RESID 75 (V): N 118.360 118.360 120.557 -2.197 RESID 75 (V): HA 3.970 3.970 4.392 -0.422 RESID 75 (V): C 176.370 176.370 174.832 1.538 RESID 75 (V): CA 62.260 62.260 62.664 -0.404 RESID 75 (V): CB 32.770 32.770 34.188 -1.418 RESID 75 (V): H 7.840 7.840 8.376 -0.536 RESID 76 (E): N 123.790 123.790 126.028 -2.238 RESID 76 (E): HA 4.150 4.150 4.508 -0.358 RESID 76 (E): C 176.320 176.320 175.207 1.113 RESID 76 (E): CA 56.600 56.600 55.442 1.158 RESID 76 (E): CB 30.150 30.150 31.134 -0.985 RESID 76 (E): H 8.380 8.380 8.579 -0.199 RESID 77 (D): N 121.320 121.320 121.561 -0.241 RESID 77 (D): HA 4.450 4.450 4.715 -0.265 RESID 77 (D): C 176.740 176.740 175.424 1.316 RESID 77 (D): CA 54.530 54.530 53.726 0.804 RESID 77 (D): CB 41.230 41.230 41.231 -0.001 RESID 77 (D): H 8.270 8.270 8.484 -0.214 RESID 78 (G): N 108.570 108.570 109.367 -0.797 RESID 78 (G): C 174.350 174.350 174.901 -0.551 RESID 78 (G): CA 45.390 45.390 44.474 0.916 RESID 78 (G): H 8.180 8.180 8.470 -0.290 RESID 79 (F): N 119.990 119.990 123.489 -3.499 RESID 79 (F): HA 4.510 4.510 4.261 0.249 RESID 79 (F): C 176.430 176.430 176.831 -0.401 RESID 79 (F): CA 58.150 58.150 57.408 0.742 RESID 79 (F): CB 39.300 39.300 39.193 0.107 RESID 79 (F): H 8.090 8.090 7.859 0.231 RESID 80 (G): N 110.050 110.050 108.967 1.083 RESID 80 (G): C 174.200 174.200 173.844 0.356 RESID 80 (G): CA 45.390 45.390 44.604 0.786 RESID 80 (G): H 8.320 8.320 8.118 0.202 RESID 81 (E): N 120.580 120.580 121.165 -0.585 RESID 81 (E): HA 4.240 4.240 4.648 -0.408 RESID 81 (E): C 176.940 176.940 176.489 0.451 RESID 81 (E): CA 56.710 56.710 55.351 1.359 RESID 81 (E): CB 30.200 30.200 31.671 -1.471 RESID 81 (E): H 8.180 8.180 8.285 -0.105 RESID 82 (T): N 114.960 114.960 116.395 -1.435 RESID 82 (T): HA 4.230 4.230 4.239 -0.009 RESID 82 (T): C 174.810 174.810 173.416 1.394 RESID 82 (T): CA 62.230 62.230 62.904 -0.674 RESID 82 (T): CB 69.830 69.830 69.595 0.235 RESID 82 (T): H 8.180 8.180 8.376 -0.196 RESID 83 (L): N 123.940 123.940 126.624 -2.684 RESID 83 (L): HA 4.200 4.200 4.497 -0.297 RESID 83 (L): C 177.640 177.640 175.353 2.287 RESID 83 (L): CA 55.940 55.940 54.838 1.102 RESID 83 (L): CB 42.060 42.060 44.758 -2.698 RESID 83 (L): H 8.170 8.170 8.445 -0.275 RESID 84 (L): N 121.100 121.100 126.432 -5.332 RESID 84 (L): HA 4.230 4.230 4.446 -0.216 RESID 84 (L): CA 55.800 55.800 55.448 0.352 RESID 84 (L): H 8.090 8.090 8.482 -0.392 RESID 85 (S): N 116.980 116.980 121.513 -4.533 RESID 85 (S): HA 4.310 4.310 4.782 -0.472 RESID 85 (S): CA 58.740 58.740 57.155 1.585 RESID 85 (S): CB 63.630 63.630 65.097 -1.467 RESID 85 (S): H 8.260 8.260 8.206 0.054 RESID 87 (E): N 120.310 120.310 117.463 2.847 RESID 87 (E): HA 4.170 4.170 4.138 0.032 RESID 87 (E): H 8.120 8.120 8.345 -0.225 RESID 88 (K): N 120.780 120.780 118.848 1.932 RESID 88 (K): HA 4.040 4.040 4.096 -0.056 RESID 88 (K): C 175.640 175.640 176.995 -1.355 RESID 88 (K): H 8.080 8.080 7.639 0.441 RESID 89 (A): N 124.250 124.250 121.794 2.456 RESID 89 (A): HA 4.150 4.150 4.472 -0.322 RESID 89 (A): C 178.150 178.150 176.367 1.783 RESID 89 (A): CA 52.860 52.860 51.197 1.663 RESID 89 (A): CB 18.950 18.950 20.305 -1.355 RESID 89 (A): H 8.310 8.310 7.854 0.456 RESID 90 (K): N 119.430 119.430 120.954 -1.524 RESID 90 (K): HA 4.110 4.110 4.286 -0.176 RESID 90 (K): C 176.890 176.890 176.173 0.717 RESID 90 (K): CA 56.630 56.630 56.287 0.343 RESID 90 (K): CB 32.690 32.690 32.960 -0.270 RESID 90 (K): H 7.940 7.940 8.271 -0.332 RESID 91 (R): N 121.080 121.080 124.043 -2.963 RESID 91 (R): HA 4.130 4.130 4.396 -0.266 RESID 91 (R): CA 56.510 56.510 55.753 0.757 RESID 91 (R): CB 30.450 30.450 31.494 -1.044 RESID 91 (R): H 8.050 8.050 8.544 -0.494 RESID 92 (H): HA 4.390 4.390 4.425 -0.035 RESID 92 (H): CA 56.660 56.660 56.437 0.223 RESID 92 (H): CB 30.480 30.480 30.980 -0.500 RESID 93 (E): N 121.620 121.620 119.449 2.171 RESID 93 (E): HA 4.030 4.030 3.999 0.031 RESID 93 (E): C 176.200 176.200 175.291 0.909 RESID 93 (E): CA 56.510 56.510 57.168 -0.658 RESID 93 (E): CB 30.100 30.100 28.697 1.403 RESID 93 (E): H 8.220 8.220 7.734 0.486 RESID 94 (A): N 123.790 123.790 127.763 -3.973 RESID 94 (A): HA 4.130 4.130 4.502 -0.372 RESID 94 (A): C 177.380 177.380 175.413 1.967 RESID 94 (A): CA 52.680 52.680 51.759 0.921 RESID 94 (A): CB 18.900 18.900 20.580 -1.680 RESID 94 (A): H 8.170 8.170 8.158 0.012 RESID 95 (W): N 119.340 119.340 119.674 -0.334 RESID 95 (W): HA 4.550 4.550 5.034 -0.484 RESID 95 (W): C 176.030 176.030 175.308 0.722 RESID 95 (W): CA 57.140 57.140 57.220 -0.080 RESID 95 (W): CB 29.200 29.200 31.306 -2.106 RESID 95 (W): H 7.860 7.860 8.228 -0.368 RESID 96 (I): N 121.800 121.800 121.525 0.275 RESID 96 (I): HA 3.980 3.980 4.496 -0.516 RESID 96 (I): C 175.910 175.910 175.007 0.903 RESID 96 (I): CA 61.100 61.100 60.976 0.124 RESID 96 (I): CB 38.730 38.730 40.373 -1.643 RESID 96 (I): H 7.710 7.710 8.424 -0.714 RESID 97 (T): N 118.290 118.290 119.029 -0.739 RESID 97 (T): HA 4.190 4.190 4.708 -0.518 RESID 97 (T): C 174.030 174.030 173.973 0.057 RESID 97 (T): CA 61.670 61.670 61.488 0.182 RESID 97 (T): CB 69.620 69.620 69.893 -0.273 RESID 97 (T): H 8.010 8.010 8.305 -0.295 RESID 98 (L): N 125.090 125.090 121.027 4.063 RESID 98 (L): HA 4.240 4.240 4.791 -0.551 RESID 98 (L): C 176.990 176.990 176.214 0.776 RESID 98 (L): CA 55.040 55.040 54.266 0.774 RESID 98 (L): CB 42.270 42.270 43.278 -1.008 RESID 98 (L): H 8.120 8.120 8.145 -0.025 RESID 99 (E): N 122.400 122.400 119.003 3.397 RESID 99 (E): HA 4.150 4.150 4.080 0.070 RESID 99 (E): C 175.280 175.280 175.772 -0.492 RESID 99 (E): CA 56.480 56.480 56.798 -0.318 RESID 99 (E): CB 29.900 29.900 27.989 1.911 RESID 99 (E): H 8.240 8.240 8.707 -0.467 N HA C CA CB H RESID 7 (D): -0.351 -0.001 0.271 -1.484 -0.193 -0.027 RESID 8 (P): ----- -0.192 0.209 -0.161 -0.011 ----- RESID 9 (F): 6.984 -0.325 2.018 1.945 -0.360 1.207 RESID 10 (T): -2.017 -0.277 1.364 0.179 0.547 -0.390 RESID 11 (E): 3.081 -0.451 0.859 1.550 -0.784 0.473 RESID 12 (S): -1.351 -0.241 -0.281 0.949 -0.526 -0.208 RESID 13 (L): 0.051 -0.092 -0.167 -0.348 -0.218 -0.413 RESID 14 (K): -6.459 -0.192 1.159 0.195 1.131 -0.736 RESID 15 (E): 0.627 -0.349 1.328 0.597 ----- 0.373 RESID 16 (I): -1.357 -0.416 0.595 0.324 -0.591 -0.406 RESID 17 (E): 0.913 -0.321 -0.405 -0.228 ----- -0.269 RESID 18 (T): 1.926 -0.437 0.580 0.208 0.024 0.274 RESID 19 (R): 3.426 -0.301 ----- -0.054 -0.764 -0.083 RESID 20 (P): ----- -0.224 0.225 0.803 -0.241 ----- RESID 21 (G): 0.249 ----- 0.527 -0.147 ----- 0.446 RESID 22 (S): 0.423 0.172 0.401 0.003 0.984 -0.025 RESID 23 (I): 3.831 0.294 0.655 0.500 -0.647 0.386 RESID 24 (V): -2.798 -0.034 -0.342 0.654 -1.118 -0.092 RESID 25 (R): -5.004 0.564 0.851 -1.002 0.340 -0.426 RESID 26 (G): -1.812 ----- -1.134 0.112 ----- 0.460 RESID 27 (V): -0.842 0.363 1.184 -0.284 -0.766 -0.032 RESID 28 (V): -2.163 -0.335 -0.124 0.676 1.641 0.540 RESID 29 (V): 0.388 0.044 0.089 -0.265 1.459 0.861 RESID 30 (A): -1.040 -0.193 -0.504 0.377 -0.089 0.113 RESID 31 (I): -1.622 -0.075 -0.936 1.952 3.190 -0.018 RESID 32 (D): -0.235 0.127 -2.040 -2.083 0.668 0.646 RESID 33 (K): -0.710 -0.472 -0.148 0.330 -1.586 0.017 RESID 34 (D): -1.226 -0.127 1.455 0.933 -0.664 -0.115 RESID 35 (V): 6.823 -0.424 -1.537 1.396 1.000 0.779 RESID 36 (V): 7.651 -0.189 -0.300 -0.405 -2.194 0.298 RESID 37 (L): 0.709 0.230 0.718 -0.751 -0.698 -0.202 RESID 38 (V): 0.550 0.099 0.621 -0.548 -0.674 1.002 RESID 39 (D): 2.125 -0.064 0.089 0.327 -0.979 0.493 RESID 40 (A): 2.765 0.262 -0.919 -0.804 0.736 0.662 RESID 41 (G): -0.982 ----- 0.810 0.504 ----- 0.617 RESID 42 (L): 1.630 -0.472 1.525 0.604 -1.851 -0.478 RESID 43 (K): 0.769 -0.381 -0.474 1.329 -1.100 0.006 RESID 44 (S): -7.016 -0.045 -0.240 -1.590 1.257 -0.501 RESID 45 (E): -3.446 0.193 0.036 0.293 -0.046 0.166 RESID 46 (S): -2.851 0.177 -2.042 -1.200 0.950 0.839 RESID 47 (A): -1.918 0.503 -0.490 -1.373 0.053 -0.063 RESID 48 (I): 1.891 0.183 -0.299 0.044 -0.511 0.761 RESID 49 (P): ----- -0.110 0.194 1.292 0.639 ----- RESID 50 (A): -1.850 -0.157 -0.043 -0.508 -0.506 -0.037 RESID 51 (E): -2.063 -0.278 0.415 0.183 0.077 -0.153 RESID 52 (Q): -1.397 -0.258 -1.940 -0.066 -1.196 -0.313 RESID 53 (F): -0.983 0.275 -2.242 -2.806 0.913 0.616 RESID 54 (K): 0.937 0.412 1.029 -0.505 1.319 -1.179 RESID 55 (N): 3.791 -0.197 0.862 -1.386 -1.693 0.555 RESID 56 (A): 0.140 -0.119 -0.341 -0.100 -0.707 -0.208 RESID 57 (Q): -2.554 0.082 -0.432 -0.420 -0.134 -0.535 RESID 58 (G): 1.119 ----- 0.241 0.619 ----- 0.506 RESID 59 (E): 1.011 -0.164 0.387 -0.259 -1.902 -0.114 RESID 60 (L): -3.981 0.061 0.235 -1.059 0.545 -0.042 RESID 61 (E): -1.434 0.283 -1.034 -1.974 0.523 -0.015 RESID 62 (I): -1.684 -0.058 -2.191 -0.685 1.479 -0.650 RESID 63 (Q): 0.363 -0.106 1.171 -1.078 0.767 0.121 RESID 64 (V): 0.296 -0.390 0.384 0.592 0.235 -0.129 RESID 65 (G): 0.360 ----- -0.209 -0.180 ----- 0.233 RESID 66 (D): -1.932 -0.073 -0.656 -0.350 -0.816 0.063 RESID 67 (E): -4.038 0.915 0.569 -2.512 1.385 -0.216 RESID 68 (V): -1.580 -0.005 -0.586 -0.497 0.746 0.948 RESID 69 (D): -0.385 0.284 0.412 0.526 -0.229 -0.126 RESID 70 (V): -1.012 -0.190 -1.368 -0.652 -0.276 0.230 RESID 71 (A): -1.761 0.333 0.634 -0.575 0.063 -0.071 RESID 72 (L): -1.663 0.062 ----- -0.350 -0.084 0.341 RESID 73 (D): -5.216 -0.259 0.352 1.190 ----- 0.180 RESID 74 (A): -2.562 -0.340 1.353 0.946 -0.081 -0.346 RESID 75 (V): -2.197 -0.422 1.538 -0.404 -1.418 -0.536 RESID 76 (E): -2.238 -0.358 1.113 1.158 -0.985 -0.199 RESID 77 (D): -0.241 -0.265 1.316 0.804 -0.001 -0.214 RESID 78 (G): -0.797 ----- -0.551 0.916 ----- -0.290 RESID 79 (F): -3.499 0.249 -0.401 0.742 0.107 0.231 RESID 80 (G): 1.083 ----- 0.356 0.786 ----- 0.202 RESID 81 (E): -0.585 -0.408 0.451 1.359 -1.471 -0.105 RESID 82 (T): -1.435 -0.009 1.394 -0.674 0.235 -0.196 RESID 83 (L): -2.684 -0.297 2.287 1.102 -2.698 -0.275 RESID 84 (L): -5.332 -0.216 ----- 0.352 ----- -0.392 RESID 85 (S): -4.533 -0.472 ----- 1.585 -1.467 0.054 RESID 87 (E): 2.847 0.032 ----- ----- ----- -0.225 RESID 88 (K): 1.932 -0.056 -1.355 ----- ----- 0.441 RESID 89 (A): 2.456 -0.322 1.783 1.663 -1.355 0.456 RESID 90 (K): -1.524 -0.176 0.717 0.343 -0.270 -0.332 RESID 91 (R): -2.963 -0.266 ----- 0.757 -1.044 -0.494 RESID 92 (H): ----- -0.035 ----- 0.223 -0.500 ----- RESID 93 (E): 2.171 0.031 0.909 -0.658 1.403 0.486 RESID 94 (A): -3.973 -0.372 1.967 0.921 -1.680 0.012 RESID 95 (W): -0.334 -0.484 0.722 -0.080 -2.106 -0.368 RESID 96 (I): 0.275 -0.516 0.903 0.124 -1.643 -0.714 RESID 97 (T): -0.739 -0.518 0.057 0.182 -0.273 -0.295 RESID 98 (L): 4.063 -0.551 0.776 0.774 -1.008 -0.025 RESID 99 (E): 3.397 0.070 -0.492 -0.318 1.911 -0.467 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 89 Average Difference: 0.480 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 100 Average Difference: 0.095 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 86 Average Difference: -0.211 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 91 Average Difference: -0.052 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 80 Average Difference: 0.205 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 89 Average Difference: -0.044 +/- 0.446 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 123.024 -3.614 RESID 6 (I): HA 4.100 4.100 4.315 -0.215 RESID 6 (I): C 175.700 175.700 175.477 0.223 RESID 6 (I): CA 60.890 60.890 61.038 -0.148 RESID 6 (I): CB 39.080 39.080 38.450 0.630 RESID 6 (I): H 8.360 8.360 8.030 0.330 RESID 7 (D): N 126.100 126.100 119.950 6.150 RESID 7 (D): HA 4.800 4.800 4.360 0.440 RESID 7 (D): C 174.610 174.610 174.919 -0.309 RESID 7 (D): CA 51.910 51.910 54.167 -2.257 RESID 7 (D): CB 41.240 41.240 40.707 0.533 RESID 7 (D): H 8.420 8.420 8.180 0.240 RESID 8 (P): HA 4.240 4.240 4.410 -0.170 RESID 8 (P): C 177.110 177.110 177.003 0.107 RESID 8 (P): CA 63.540 63.540 64.179 -0.639 RESID 8 (P): CB 31.880 31.880 32.073 -0.193 RESID 9 (F): N 119.020 119.020 112.147 6.873 RESID 9 (F): HA 4.490 4.490 5.031 -0.541 RESID 9 (F): C 176.380 176.380 174.297 2.083 RESID 9 (F): CA 58.320 58.320 56.358 1.962 RESID 9 (F): CB 38.770 38.770 39.218 -0.448 RESID 9 (F): H 8.210 8.210 7.484 0.726 RESID 10 (T): N 115.230 115.230 113.757 1.473 RESID 10 (T): HA 4.110 4.110 4.341 -0.231 RESID 10 (T): C 174.660 174.660 174.563 0.097 RESID 10 (T): CA 62.490 62.490 60.593 1.897 RESID 10 (T): CB 69.550 69.550 69.094 0.456 RESID 10 (T): H 7.740 7.740 7.712 0.028 RESID 11 (E): N 122.990 122.990 121.790 1.200 RESID 11 (E): HA 4.120 4.120 4.238 -0.118 RESID 11 (E): C 176.620 176.620 175.981 0.639 RESID 11 (E): CA 56.920 56.920 56.888 0.032 RESID 11 (E): CB 29.900 29.900 30.490 -0.590 RESID 11 (E): H 8.170 8.170 8.267 -0.097 RESID 12 (S): N 116.410 116.410 117.302 -0.892 RESID 12 (S): HA 4.290 4.290 4.774 -0.484 RESID 12 (S): C 174.570 174.570 173.164 1.406 RESID 12 (S): CA 58.540 58.540 57.831 0.709 RESID 12 (S): CB 63.460 63.460 64.542 -1.082 RESID 12 (S): H 8.150 8.150 8.645 -0.495 RESID 13 (L): N 123.780 123.780 124.513 -0.733 RESID 13 (L): HA 4.210 4.210 4.852 -0.642 RESID 13 (L): C 177.370 177.370 174.522 2.848 RESID 13 (L): CA 55.240 55.240 54.868 0.372 RESID 13 (L): CB 42.060 42.060 44.495 -2.435 RESID 13 (L): H 8.050 8.050 8.870 -0.820 RESID 14 (K): N 121.430 121.430 124.493 -3.063 RESID 14 (K): HA 4.160 4.160 4.425 -0.265 RESID 14 (K): C 176.560 176.560 174.508 2.052 RESID 14 (K): CA 56.340 56.340 56.027 0.313 RESID 14 (K): CB 32.950 32.950 33.528 -0.578 RESID 14 (K): H 8.030 8.030 8.405 -0.375 RESID 15 (E): N 121.690 121.690 123.886 -2.196 RESID 15 (E): HA 4.160 4.160 4.471 -0.311 RESID 15 (E): C 176.410 176.410 175.899 0.511 RESID 15 (E): CA 56.530 56.530 55.703 0.827 RESID 15 (E): H 8.230 8.230 8.244 -0.014 RESID 16 (I): N 121.200 121.200 121.506 -0.306 RESID 16 (I): HA 4.020 4.020 4.299 -0.279 RESID 16 (I): C 176.160 176.160 175.653 0.507 RESID 16 (I): CA 61.130 61.130 61.160 -0.030 RESID 16 (I): CB 38.830 38.830 38.036 0.794 RESID 16 (I): H 8.010 8.010 8.468 -0.458 RESID 17 (E): N 124.670 124.670 125.511 -0.841 RESID 17 (E): HA 4.240 4.240 4.536 -0.296 RESID 17 (E): C 176.310 176.310 176.319 -0.009 RESID 17 (E): CA 56.410 56.410 55.223 1.187 RESID 17 (E): H 8.340 8.340 8.654 -0.314 RESID 18 (T): N 116.050 116.050 115.759 0.291 RESID 18 (T): HA 4.200 4.200 4.304 -0.104 RESID 18 (T): C 174.110 174.110 174.488 -0.378 RESID 18 (T): CA 61.570 61.570 61.943 -0.373 RESID 18 (T): CB 69.720 69.720 69.976 -0.256 RESID 18 (T): H 8.090 8.090 7.581 0.509 RESID 19 (R): N 124.910 124.910 123.689 1.221 RESID 19 (R): HA 4.530 4.530 4.776 -0.246 RESID 19 (R): CA 53.920 53.920 53.990 -0.070 RESID 19 (R): CB 30.080 30.080 30.374 -0.294 RESID 19 (R): H 8.350 8.350 8.412 -0.062 RESID 20 (P): HA 4.320 4.320 4.481 -0.161 RESID 20 (P): C 177.240 177.240 176.259 0.981 RESID 20 (P): CA 63.420 63.420 62.873 0.547 RESID 20 (P): CB 31.980 31.980 32.657 -0.677 RESID 21 (G): N 109.690 109.690 110.553 -0.863 RESID 21 (G): C 173.990 173.990 174.445 -0.455 RESID 21 (G): CA 45.090 45.090 45.795 -0.705 RESID 21 (G): H 8.460 8.460 8.550 -0.090 RESID 22 (S): N 115.170 115.170 119.131 -3.961 RESID 22 (S): HA 4.380 4.380 4.775 -0.395 RESID 22 (S): C 173.110 173.110 172.758 0.352 RESID 22 (S): CA 58.540 58.540 57.592 0.948 RESID 22 (S): CB 64.060 64.060 62.770 1.290 RESID 22 (S): H 8.100 8.100 8.404 -0.304 RESID 23 (I): N 122.590 122.590 122.042 0.548 RESID 23 (I): HA 4.680 4.680 4.377 0.303 RESID 23 (I): C 175.990 175.990 174.637 1.353 RESID 23 (I): CA 59.670 59.670 60.506 -0.836 RESID 23 (I): CB 39.190 39.190 40.890 -1.700 RESID 23 (I): H 7.970 7.970 7.853 0.117 RESID 24 (V): N 123.620 123.620 126.676 -3.056 RESID 24 (V): HA 4.440 4.440 4.467 -0.027 RESID 24 (V): C 173.350 173.350 173.554 -0.204 RESID 24 (V): CA 59.600 59.600 59.067 0.533 RESID 24 (V): CB 35.020 35.020 36.093 -1.073 RESID 24 (V): H 8.940 8.940 8.841 0.099 RESID 25 (R): N 123.390 123.390 127.441 -4.051 RESID 25 (R): HA 5.020 5.020 4.539 0.481 RESID 25 (R): C 176.170 176.170 175.515 0.655 RESID 25 (R): CA 54.370 54.370 55.257 -0.887 RESID 25 (R): CB 30.720 30.720 30.061 0.659 RESID 25 (R): H 8.190 8.190 8.616 -0.426 RESID 26 (G): N 111.510 111.510 113.568 -2.058 RESID 26 (G): C 171.120 171.120 171.886 -0.766 RESID 26 (G): CA 43.980 43.980 43.741 0.239 RESID 26 (G): H 8.890 8.890 8.628 0.262 RESID 27 (V): N 117.440 117.440 118.082 -0.642 RESID 27 (V): HA 4.790 4.790 4.366 0.424 RESID 27 (V): C 175.610 175.610 174.500 1.110 RESID 27 (V): CA 59.800 59.800 59.897 -0.097 RESID 27 (V): CB 35.120 35.120 36.062 -0.942 RESID 27 (V): H 7.750 7.750 7.740 0.010 RESID 28 (V): N 126.620 126.620 129.323 -2.703 RESID 28 (V): HA 3.790 3.790 4.059 -0.269 RESID 28 (V): C 176.960 176.960 176.967 -0.007 RESID 28 (V): CA 63.950 63.950 63.964 -0.014 RESID 28 (V): CB 31.540 31.540 30.536 1.004 RESID 28 (V): H 8.880 8.880 8.336 0.544 RESID 29 (V): N 126.200 126.200 126.396 -0.196 RESID 29 (V): HA 4.310 4.310 4.231 0.079 RESID 29 (V): C 175.550 175.550 175.501 0.049 RESID 29 (V): CA 62.170 62.170 62.964 -0.794 RESID 29 (V): CB 33.380 33.380 32.294 1.086 RESID 29 (V): H 9.180 9.180 8.262 0.918 RESID 30 (A): N 121.340 121.340 120.968 0.372 RESID 30 (A): HA 4.320 4.320 4.438 -0.118 RESID 30 (A): C 174.320 174.320 174.782 -0.462 RESID 30 (A): CA 52.550 52.550 52.108 0.442 RESID 30 (A): CB 21.890 21.890 21.121 0.769 RESID 30 (A): H 7.660 7.660 7.467 0.193 RESID 31 (I): N 120.290 120.290 122.365 -2.075 RESID 31 (I): HA 4.270 4.270 4.308 -0.038 RESID 31 (I): C 174.300 174.300 175.492 -1.192 RESID 31 (I): CA 61.590 61.590 59.746 1.843 RESID 31 (I): CB 41.240 41.240 37.585 3.655 RESID 31 (I): H 8.460 8.460 8.448 0.012 RESID 32 (D): N 128.130 128.130 128.919 -0.789 RESID 32 (D): HA 4.720 4.720 4.547 0.173 RESID 32 (D): C 174.710 174.710 176.876 -2.166 RESID 32 (D): CA 52.700 52.700 54.918 -2.218 RESID 32 (D): CB 42.870 42.870 42.258 0.612 RESID 32 (D): H 8.510 8.510 7.804 0.706 RESID 33 (K): N 118.560 118.560 116.671 1.889 RESID 33 (K): HA 3.750 3.750 4.189 -0.439 RESID 33 (K): C 175.870 175.870 176.821 -0.951 RESID 33 (K): CA 58.740 58.740 58.628 0.112 RESID 33 (K): CB 31.000 31.000 33.111 -2.111 RESID 33 (K): H 8.440 8.440 8.331 0.109 RESID 34 (D): N 116.030 116.030 117.976 -1.946 RESID 34 (D): HA 4.680 4.680 4.859 -0.179 RESID 34 (D): C 176.480 176.480 175.576 0.904 RESID 34 (D): CA 55.130 55.130 54.489 0.641 RESID 34 (D): CB 42.050 42.050 43.560 -1.510 RESID 34 (D): H 8.600 8.600 8.331 0.269 RESID 35 (V): N 120.740 120.740 112.598 8.142 RESID 35 (V): HA 4.560 4.560 4.493 0.067 RESID 35 (V): C 172.730 172.730 174.042 -1.312 RESID 35 (V): CA 61.160 61.160 60.131 1.029 RESID 35 (V): CB 36.150 36.150 34.441 1.710 RESID 35 (V): H 8.100 8.100 7.358 0.742 RESID 36 (V): N 125.410 125.410 117.514 7.896 RESID 36 (V): HA 4.180 4.180 4.382 -0.202 RESID 36 (V): C 174.080 174.080 174.307 -0.227 RESID 36 (V): CA 61.010 61.010 61.322 -0.312 RESID 36 (V): CB 33.600 33.600 35.805 -2.205 RESID 36 (V): H 9.040 9.040 8.763 0.277 RESID 37 (L): N 127.340 127.340 126.774 0.566 RESID 37 (L): HA 5.070 5.070 4.799 0.271 RESID 37 (L): C 176.570 176.570 175.651 0.919 RESID 37 (L): CA 53.290 53.290 54.172 -0.882 RESID 37 (L): CB 43.090 43.090 43.822 -0.732 RESID 37 (L): H 8.680 8.680 9.036 -0.356 RESID 38 (V): N 123.160 123.160 123.176 -0.016 RESID 38 (V): HA 4.650 4.650 4.552 0.098 RESID 38 (V): C 174.400 174.400 173.854 0.546 RESID 38 (V): CA 59.900 59.900 60.656 -0.756 RESID 38 (V): CB 35.480 35.480 36.303 -0.823 RESID 38 (V): H 9.110 9.110 8.084 1.026 RESID 39 (D): N 124.800 124.800 122.368 2.432 RESID 39 (D): HA 4.860 4.860 4.889 -0.029 RESID 39 (D): C 175.670 175.670 175.754 -0.084 RESID 39 (D): CA 52.670 52.670 52.641 0.029 RESID 39 (D): CB 41.180 41.180 42.514 -1.335 RESID 39 (D): H 9.130 9.130 8.483 0.647 RESID 40 (A): N 131.900 131.900 127.836 4.064 RESID 40 (A): HA 4.720 4.720 4.570 0.150 RESID 40 (A): C 176.360 176.360 176.995 -0.635 RESID 40 (A): CA 50.270 50.270 51.932 -1.662 RESID 40 (A): CB 19.180 19.180 19.044 0.136 RESID 40 (A): H 9.200 9.200 8.599 0.601 RESID 41 (G): N 106.920 106.920 106.099 0.821 RESID 41 (G): C 174.910 174.910 173.893 1.017 RESID 41 (G): CA 45.820 45.820 45.069 0.751 RESID 41 (G): H 8.480 8.480 8.219 0.261 RESID 42 (L): N 119.140 119.140 117.158 1.982 RESID 42 (L): HA 4.470 4.470 4.904 -0.434 RESID 42 (L): C 177.120 177.120 175.629 1.491 RESID 42 (L): CA 53.800 53.800 53.216 0.584 RESID 42 (L): CB 41.040 41.040 43.020 -1.980 RESID 42 (L): H 7.530 7.530 7.713 -0.183 RESID 43 (K): N 118.930 118.930 118.246 0.684 RESID 43 (K): HA 3.900 3.900 4.261 -0.361 RESID 43 (K): C 176.330 176.330 177.151 -0.821 RESID 43 (K): CA 58.660 58.660 57.481 1.179 RESID 43 (K): CB 31.770 31.770 32.748 -0.978 RESID 43 (K): H 8.360 8.360 8.391 -0.031 RESID 44 (S): N 110.660 110.660 117.116 -6.456 RESID 44 (S): HA 4.480 4.480 4.495 -0.015 RESID 44 (S): C 173.600 173.600 173.764 -0.164 RESID 44 (S): CA 56.480 56.480 57.866 -1.386 RESID 44 (S): CB 65.010 65.010 63.718 1.292 RESID 44 (S): H 7.410 7.410 7.887 -0.477 RESID 45 (E): N 122.630 122.630 125.871 -3.241 RESID 45 (E): HA 4.290 4.290 4.092 0.198 RESID 45 (E): C 176.430 176.430 176.327 0.103 RESID 45 (E): CA 57.710 57.710 57.286 0.424 RESID 45 (E): CB 29.650 29.650 29.544 0.106 RESID 45 (E): H 8.820 8.820 8.669 0.151 RESID 46 (S): N 119.370 119.370 122.196 -2.826 RESID 46 (S): HA 4.530 4.530 4.308 0.222 RESID 46 (S): C 172.070 172.070 174.160 -2.090 RESID 46 (S): CA 58.460 58.460 59.238 -0.778 RESID 46 (S): CB 64.560 64.560 63.621 0.939 RESID 46 (S): H 9.000 9.000 8.011 0.989 RESID 47 (A): N 128.620 128.620 130.576 -1.956 RESID 47 (A): HA 4.820 4.820 4.299 0.521 RESID 47 (A): C 176.140 176.140 176.719 -0.579 RESID 47 (A): CA 50.890 50.890 52.297 -1.407 RESID 47 (A): CB 19.560 19.560 19.552 0.008 RESID 47 (A): H 8.530 8.530 8.567 -0.037 RESID 48 (I): N 125.700 125.700 123.677 2.023 RESID 48 (I): HA 4.650 4.650 4.513 0.137 RESID 48 (I): C 173.370 173.370 173.770 -0.400 RESID 48 (I): CA 57.400 57.400 57.298 0.102 RESID 48 (I): CB 40.920 40.920 41.445 -0.525 RESID 48 (I): H 9.180 9.180 8.469 0.711 RESID 49 (P): HA 4.450 4.450 4.598 -0.148 RESID 49 (P): C 177.590 177.590 177.488 0.102 RESID 49 (P): CA 63.860 63.860 62.664 1.196 RESID 49 (P): CB 32.540 32.540 31.838 0.702 RESID 50 (A): N 125.830 125.830 128.961 -3.131 RESID 50 (A): HA 3.970 3.970 4.213 -0.243 RESID 50 (A): C 178.890 178.890 179.166 -0.276 RESID 50 (A): CA 54.790 54.790 55.383 -0.593 RESID 50 (A): CB 17.960 17.960 18.571 -0.611 RESID 50 (A): H 8.240 8.240 8.338 -0.098 RESID 51 (E): N 115.100 115.100 115.895 -0.795 RESID 51 (E): HA 3.690 3.690 3.993 -0.303 RESID 51 (E): C 177.810 177.810 177.734 0.076 RESID 51 (E): CA 59.070 59.070 58.711 0.359 RESID 51 (E): CB 29.000 29.000 29.023 -0.023 RESID 51 (E): H 8.570 8.570 8.774 -0.204 RESID 52 (Q): N 115.730 115.730 116.807 -1.077 RESID 52 (Q): HA 3.880 3.880 4.135 -0.255 RESID 52 (Q): C 175.860 175.860 177.447 -1.587 RESID 52 (Q): CA 57.540 57.540 57.533 0.007 RESID 52 (Q): CB 27.890 27.890 28.975 -1.085 RESID 52 (Q): H 7.450 7.450 7.892 -0.442 RESID 53 (F): N 115.730 115.730 117.143 -1.413 RESID 53 (F): HA 4.680 4.680 4.374 0.306 RESID 53 (F): C 174.660 174.660 177.102 -2.442 RESID 53 (F): CA 56.770 56.770 59.826 -3.056 RESID 53 (F): CB 40.270 40.270 39.279 0.991 RESID 53 (F): H 7.850 7.850 7.330 0.520 RESID 54 (K): N 119.700 119.700 119.134 0.566 RESID 54 (K): HA 4.690 4.690 4.260 0.430 RESID 54 (K): C 176.780 176.780 175.538 1.242 RESID 54 (K): CA 56.030 56.030 56.165 -0.135 RESID 54 (K): CB 34.870 34.870 33.512 1.358 RESID 54 (K): H 7.010 7.010 8.238 -1.228 RESID 55 (N): N 120.160 120.160 117.381 2.779 RESID 55 (N): HA 4.660 4.660 4.834 -0.174 RESID 55 (N): C 177.610 177.610 176.951 0.659 RESID 55 (N): CA 50.740 50.740 52.326 -1.586 RESID 55 (N): CB 38.610 38.610 39.952 -1.342 RESID 55 (N): H 8.540 8.540 7.973 0.567 RESID 56 (A): N 120.710 120.710 119.653 1.057 RESID 56 (A): HA 4.040 4.040 4.135 -0.095 RESID 56 (A): C 178.550 178.550 179.035 -0.485 RESID 56 (A): CA 54.550 54.550 54.466 0.084 RESID 56 (A): CB 18.030 18.030 18.381 -0.351 RESID 56 (A): H 8.430 8.430 8.596 -0.166 RESID 57 (Q): N 114.930 114.930 116.879 -1.949 RESID 57 (Q): HA 4.310 4.310 4.200 0.110 RESID 57 (Q): C 176.090 176.090 177.249 -1.159 RESID 57 (Q): CA 55.810 55.810 55.984 -0.174 RESID 57 (Q): CB 28.660 28.660 28.787 -0.127 RESID 57 (Q): H 7.590 7.590 8.428 -0.838 RESID 58 (G): N 107.910 107.910 107.083 0.827 RESID 58 (G): C 173.640 173.640 173.802 -0.162 RESID 58 (G): CA 45.400 45.400 45.408 -0.008 RESID 58 (G): H 8.160 8.160 7.966 0.194 RESID 59 (E): N 119.720 119.720 119.801 -0.081 RESID 59 (E): HA 4.340 4.340 4.404 -0.064 RESID 59 (E): C 175.790 175.790 175.704 0.086 RESID 59 (E): CA 54.330 54.330 54.685 -0.355 RESID 59 (E): CB 30.790 30.790 30.404 0.387 RESID 59 (E): H 7.720 7.720 8.086 -0.366 RESID 60 (L): N 123.030 123.030 126.242 -3.212 RESID 60 (L): HA 4.300 4.300 4.191 0.109 RESID 60 (L): C 177.670 177.670 178.009 -0.339 RESID 60 (L): CA 55.000 55.000 56.134 -1.134 RESID 60 (L): CB 43.000 43.000 42.187 0.813 RESID 60 (L): H 8.710 8.710 8.744 -0.034 RESID 61 (E): N 123.570 123.570 122.991 0.579 RESID 61 (E): HA 4.380 4.380 4.060 0.320 RESID 61 (E): C 175.390 175.390 176.443 -1.053 RESID 61 (E): CA 55.860 55.860 58.190 -2.330 RESID 61 (E): CB 30.200 30.200 30.037 0.163 RESID 61 (E): H 8.800 8.800 8.710 0.090 RESID 62 (I): N 113.670 113.670 112.610 1.060 RESID 62 (I): HA 4.430 4.430 4.455 -0.025 RESID 62 (I): C 172.590 172.590 174.706 -2.116 RESID 62 (I): CA 58.980 58.980 59.286 -0.306 RESID 62 (I): CB 41.870 41.870 41.075 0.795 RESID 62 (I): H 6.790 6.790 7.282 -0.492 RESID 63 (Q): N 119.490 119.490 119.406 0.084 RESID 63 (Q): HA 4.380 4.380 4.505 -0.125 RESID 63 (Q): C 175.070 175.070 174.164 0.906 RESID 63 (Q): CA 53.230 53.230 54.427 -1.197 RESID 63 (Q): CB 32.650 32.650 31.996 0.654 RESID 63 (Q): H 8.380 8.380 8.200 0.180 RESID 64 (V): N 120.770 120.770 120.564 0.206 RESID 64 (V): HA 3.090 3.090 3.449 -0.359 RESID 64 (V): C 177.130 177.130 177.239 -0.109 RESID 64 (V): CA 65.610 65.610 65.171 0.439 RESID 64 (V): CB 31.120 31.120 30.570 0.550 RESID 64 (V): H 8.370 8.370 8.445 -0.075 RESID 65 (G): N 116.720 116.720 117.358 -0.638 RESID 65 (G): C 174.150 174.150 174.124 0.026 RESID 65 (G): CA 44.410 44.410 44.677 -0.267 RESID 65 (G): H 8.870 8.870 8.595 0.276 RESID 66 (D): N 121.340 121.340 123.600 -2.260 RESID 66 (D): HA 4.490 4.490 4.679 -0.189 RESID 66 (D): C 175.190 175.190 175.437 -0.247 RESID 66 (D): CA 54.780 54.780 54.812 -0.033 RESID 66 (D): CB 40.930 40.930 41.946 -1.016 RESID 66 (D): H 7.810 7.810 8.094 -0.284 RESID 67 (E): N 119.480 119.480 122.894 -3.414 RESID 67 (E): HA 5.140 5.140 4.254 0.886 RESID 67 (E): C 176.490 176.490 175.629 0.861 RESID 67 (E): CA 54.950 54.950 57.048 -2.098 RESID 67 (E): CB 31.210 31.210 30.156 1.054 RESID 67 (E): H 8.320 8.320 8.590 -0.270 RESID 68 (V): N 116.520 116.520 119.040 -2.520 RESID 68 (V): HA 4.510 4.510 4.514 -0.004 RESID 68 (V): C 173.620 173.620 174.373 -0.753 RESID 68 (V): CA 58.880 58.880 58.912 -0.032 RESID 68 (V): CB 35.940 35.940 35.078 0.862 RESID 68 (V): H 8.690 8.690 7.960 0.730 RESID 69 (D): N 122.790 122.790 120.839 1.951 RESID 69 (D): HA 5.130 5.130 4.874 0.256 RESID 69 (D): C 175.910 175.910 175.782 0.128 RESID 69 (D): CA 53.870 53.870 53.022 0.848 RESID 69 (D): CB 41.640 41.640 41.263 0.377 RESID 69 (D): H 8.280 8.280 8.378 -0.098 RESID 70 (V): N 120.490 120.490 123.181 -2.691 RESID 70 (V): HA 4.280 4.280 4.294 -0.014 RESID 70 (V): C 173.530 173.530 174.881 -1.351 RESID 70 (V): CA 60.120 60.120 61.232 -1.112 RESID 70 (V): CB 34.830 34.830 34.312 0.518 RESID 70 (V): H 9.090 9.090 8.244 0.846 RESID 71 (A): N 127.580 127.580 130.307 -2.727 RESID 71 (A): HA 4.660 4.660 4.343 0.317 RESID 71 (A): C 177.380 177.380 176.755 0.625 RESID 71 (A): CA 50.930 50.930 51.342 -0.412 RESID 71 (A): CB 18.800 18.800 18.888 -0.088 RESID 71 (A): H 8.460 8.460 8.501 -0.041 RESID 72 (L): N 124.200 124.200 125.283 -1.083 RESID 72 (L): HA 4.230 4.230 4.287 -0.057 RESID 72 (L): CA 55.090 55.090 54.936 0.154 RESID 72 (L): CB 42.450 42.450 43.012 -0.562 RESID 72 (L): H 8.390 8.390 8.060 0.330 RESID 73 (D): N 119.980 119.980 126.354 -6.374 RESID 73 (D): HA 4.450 4.450 4.599 -0.149 RESID 73 (D): C 175.910 175.910 176.101 -0.191 RESID 73 (D): CA 54.480 54.480 52.996 1.484 RESID 73 (D): H 8.440 8.440 8.184 0.256 RESID 74 (A): N 122.830 122.830 123.163 -0.333 RESID 74 (A): HA 4.240 4.240 4.525 -0.285 RESID 74 (A): C 177.690 177.690 176.594 1.096 RESID 74 (A): CA 52.360 52.360 51.772 0.588 RESID 74 (A): CB 19.330 19.330 18.496 0.834 RESID 74 (A): H 7.920 7.920 8.368 -0.448 RESID 75 (V): N 118.360 118.360 120.982 -2.622 RESID 75 (V): HA 3.970 3.970 4.270 -0.300 RESID 75 (V): C 176.370 176.370 175.654 0.716 RESID 75 (V): CA 62.260 62.260 62.061 0.199 RESID 75 (V): CB 32.770 32.770 33.845 -1.075 RESID 75 (V): H 7.840 7.840 8.065 -0.225 RESID 76 (E): N 123.790 123.790 127.024 -3.234 RESID 76 (E): HA 4.150 4.150 4.471 -0.321 RESID 76 (E): C 176.320 176.320 175.853 0.467 RESID 76 (E): CA 56.600 56.600 56.059 0.541 RESID 76 (E): CB 30.150 30.150 30.871 -0.721 RESID 76 (E): H 8.380 8.380 8.310 0.070 RESID 77 (D): N 121.320 121.320 118.764 2.556 RESID 77 (D): HA 4.450 4.450 4.701 -0.251 RESID 77 (D): C 176.740 176.740 175.807 0.933 RESID 77 (D): CA 54.530 54.530 54.338 0.192 RESID 77 (D): CB 41.230 41.230 42.780 -1.550 RESID 77 (D): H 8.270 8.270 8.907 -0.637 RESID 78 (G): N 108.570 108.570 109.418 -0.848 RESID 78 (G): C 174.350 174.350 172.518 1.832 RESID 78 (G): CA 45.390 45.390 44.905 0.485 RESID 78 (G): H 8.180 8.180 8.186 -0.006 RESID 79 (F): N 119.990 119.990 121.248 -1.258 RESID 79 (F): HA 4.510 4.510 4.587 -0.077 RESID 79 (F): C 176.430 176.430 175.754 0.676 RESID 79 (F): CA 58.150 58.150 58.375 -0.225 RESID 79 (F): CB 39.300 39.300 40.908 -1.608 RESID 79 (F): H 8.090 8.090 7.849 0.241 RESID 80 (G): N 110.050 110.050 112.885 -2.835 RESID 80 (G): C 174.200 174.200 173.579 0.621 RESID 80 (G): CA 45.390 45.390 44.390 1.000 RESID 80 (G): H 8.320 8.320 8.644 -0.324 RESID 81 (E): N 120.580 120.580 122.439 -1.859 RESID 81 (E): HA 4.240 4.240 4.170 0.070 RESID 81 (E): C 176.940 176.940 176.236 0.704 RESID 81 (E): CA 56.710 56.710 57.044 -0.334 RESID 81 (E): CB 30.200 30.200 29.720 0.480 RESID 81 (E): H 8.180 8.180 8.568 -0.388 RESID 82 (T): N 114.960 114.960 116.847 -1.887 RESID 82 (T): HA 4.230 4.230 4.438 -0.208 RESID 82 (T): C 174.810 174.810 174.628 0.182 RESID 82 (T): CA 62.230 62.230 61.561 0.669 RESID 82 (T): CB 69.830 69.830 69.603 0.228 RESID 82 (T): H 8.180 8.180 8.254 -0.074 RESID 83 (L): N 123.940 123.940 126.531 -2.591 RESID 83 (L): HA 4.200 4.200 4.655 -0.455 RESID 83 (L): C 177.640 177.640 175.766 1.874 RESID 83 (L): CA 55.940 55.940 54.088 1.852 RESID 83 (L): CB 42.060 42.060 42.265 -0.205 RESID 83 (L): H 8.170 8.170 8.685 -0.515 RESID 84 (L): N 121.100 121.100 124.276 -3.176 RESID 84 (L): HA 4.230 4.230 4.595 -0.365 RESID 84 (L): CA 55.800 55.800 54.890 0.910 RESID 84 (L): H 8.090 8.090 7.928 0.162 RESID 85 (S): N 116.980 116.980 119.620 -2.640 RESID 85 (S): HA 4.310 4.310 4.718 -0.408 RESID 85 (S): CA 58.740 58.740 57.852 0.888 RESID 85 (S): CB 63.630 63.630 65.402 -1.772 RESID 85 (S): H 8.260 8.260 8.326 -0.066 RESID 87 (E): N 120.310 120.310 119.086 1.224 RESID 87 (E): HA 4.170 4.170 4.037 0.133 RESID 87 (E): H 8.120 8.120 8.533 -0.413 RESID 88 (K): N 120.780 120.780 116.979 3.801 RESID 88 (K): HA 4.040 4.040 4.113 -0.073 RESID 88 (K): C 175.640 175.640 176.655 -1.015 RESID 88 (K): H 8.080 8.080 7.930 0.150 RESID 89 (A): N 124.250 124.250 122.446 1.804 RESID 89 (A): HA 4.150 4.150 4.241 -0.091 RESID 89 (A): C 178.150 178.150 177.152 0.998 RESID 89 (A): CA 52.860 52.860 52.407 0.453 RESID 89 (A): CB 18.950 18.950 19.378 -0.428 RESID 89 (A): H 8.310 8.310 7.533 0.777 RESID 90 (K): N 119.430 119.430 121.518 -2.088 RESID 90 (K): HA 4.110 4.110 4.391 -0.281 RESID 90 (K): C 176.890 176.890 177.664 -0.774 RESID 90 (K): CA 56.630 56.630 55.876 0.754 RESID 90 (K): CB 32.690 32.690 32.595 0.095 RESID 90 (K): H 7.940 7.940 8.317 -0.377 RESID 91 (R): N 121.080 121.080 125.235 -4.155 RESID 91 (R): HA 4.130 4.130 4.367 -0.237 RESID 91 (R): CA 56.510 56.510 57.831 -1.321 RESID 91 (R): CB 30.450 30.450 31.014 -0.564 RESID 91 (R): H 8.050 8.050 8.682 -0.632 RESID 92 (H): HA 4.390 4.390 4.668 -0.278 RESID 92 (H): CA 56.660 56.660 55.907 0.753 RESID 92 (H): CB 30.480 30.480 31.036 -0.556 RESID 93 (E): N 121.620 121.620 118.255 3.365 RESID 93 (E): HA 4.030 4.030 4.568 -0.538 RESID 93 (E): C 176.200 176.200 174.688 1.512 RESID 93 (E): CA 56.510 56.510 55.633 0.877 RESID 93 (E): CB 30.100 30.100 31.492 -1.392 RESID 93 (E): H 8.220 8.220 8.021 0.199 RESID 94 (A): N 123.790 123.790 122.123 1.667 RESID 94 (A): HA 4.130 4.130 3.906 0.224 RESID 94 (A): C 177.380 177.380 176.092 1.288 RESID 94 (A): CA 52.680 52.680 52.924 -0.244 RESID 94 (A): CB 18.900 18.900 17.055 1.845 RESID 94 (A): H 8.170 8.170 8.295 -0.125 RESID 95 (W): N 119.340 119.340 116.928 2.412 RESID 95 (W): HA 4.550 4.550 4.963 -0.413 RESID 95 (W): C 176.030 176.030 175.672 0.358 RESID 95 (W): CA 57.140 57.140 56.526 0.614 RESID 95 (W): CB 29.200 29.200 29.605 -0.405 RESID 95 (W): H 7.860 7.860 7.493 0.367 RESID 96 (I): N 121.800 121.800 120.162 1.638 RESID 96 (I): HA 3.980 3.980 4.312 -0.332 RESID 96 (I): C 175.910 175.910 175.808 0.102 RESID 96 (I): CA 61.100 61.100 61.617 -0.517 RESID 96 (I): CB 38.730 38.730 37.571 1.159 RESID 96 (I): H 7.710 7.710 7.402 0.308 RESID 97 (T): N 118.290 118.290 115.935 2.355 RESID 97 (T): HA 4.190 4.190 4.539 -0.349 RESID 97 (T): C 174.030 174.030 174.338 -0.308 RESID 97 (T): CA 61.670 61.670 61.106 0.564 RESID 97 (T): CB 69.620 69.620 69.643 -0.023 RESID 97 (T): H 8.010 8.010 7.437 0.573 RESID 98 (L): N 125.090 125.090 122.400 2.690 RESID 98 (L): HA 4.240 4.240 4.510 -0.270 RESID 98 (L): C 176.990 176.990 177.281 -0.291 RESID 98 (L): CA 55.040 55.040 55.469 -0.429 RESID 98 (L): CB 42.270 42.270 42.411 -0.141 RESID 98 (L): H 8.120 8.120 8.258 -0.138 RESID 99 (E): N 122.400 122.400 119.615 2.785 RESID 99 (E): HA 4.150 4.150 4.149 0.001 RESID 99 (E): C 175.280 175.280 176.597 -1.317 RESID 99 (E): CA 56.480 56.480 58.275 -1.795 RESID 99 (E): CB 29.900 29.900 29.768 0.132 RESID 99 (E): H 8.240 8.240 8.591 -0.351 N HA C CA CB H RESID 7 (D): 6.150 0.440 -0.309 -2.257 0.533 0.240 RESID 8 (P): ----- -0.170 0.107 -0.639 -0.193 ----- RESID 9 (F): 6.873 -0.541 2.083 1.962 -0.448 0.726 RESID 10 (T): 1.473 -0.231 0.097 1.897 0.456 0.028 RESID 11 (E): 1.200 -0.118 0.639 0.032 -0.590 -0.097 RESID 12 (S): -0.892 -0.484 1.406 0.709 -1.082 -0.495 RESID 13 (L): -0.733 -0.642 2.848 0.372 -2.435 -0.820 RESID 14 (K): -3.063 -0.265 2.052 0.313 -0.578 -0.375 RESID 15 (E): -2.196 -0.311 0.511 0.827 ----- -0.014 RESID 16 (I): -0.306 -0.279 0.507 -0.030 0.794 -0.458 RESID 17 (E): -0.841 -0.296 -0.009 1.187 ----- -0.314 RESID 18 (T): 0.291 -0.104 -0.378 -0.373 -0.256 0.509 RESID 19 (R): 1.221 -0.246 ----- -0.070 -0.294 -0.062 RESID 20 (P): ----- -0.161 0.981 0.547 -0.677 ----- RESID 21 (G): -0.863 ----- -0.455 -0.705 ----- -0.090 RESID 22 (S): -3.961 -0.395 0.352 0.948 1.290 -0.304 RESID 23 (I): 0.548 0.303 1.353 -0.836 -1.700 0.117 RESID 24 (V): -3.056 -0.027 -0.204 0.533 -1.073 0.099 RESID 25 (R): -4.051 0.481 0.655 -0.887 0.659 -0.426 RESID 26 (G): -2.058 ----- -0.766 0.239 ----- 0.262 RESID 27 (V): -0.642 0.424 1.110 -0.097 -0.942 0.010 RESID 28 (V): -2.703 -0.269 -0.007 -0.014 1.004 0.544 RESID 29 (V): -0.196 0.079 0.049 -0.794 1.086 0.918 RESID 30 (A): 0.372 -0.118 -0.462 0.442 0.769 0.193 RESID 31 (I): -2.075 -0.038 -1.192 1.843 3.655 0.012 RESID 32 (D): -0.789 0.173 -2.166 -2.218 0.612 0.706 RESID 33 (K): 1.889 -0.439 -0.951 0.112 -2.111 0.109 RESID 34 (D): -1.946 -0.179 0.904 0.641 -1.510 0.269 RESID 35 (V): 8.142 0.067 -1.312 1.029 1.710 0.742 RESID 36 (V): 7.896 -0.202 -0.227 -0.312 -2.205 0.277 RESID 37 (L): 0.566 0.271 0.919 -0.882 -0.732 -0.356 RESID 38 (V): -0.016 0.098 0.546 -0.756 -0.823 1.026 RESID 39 (D): 2.432 -0.029 -0.084 0.029 -1.335 0.647 RESID 40 (A): 4.064 0.150 -0.635 -1.662 0.136 0.601 RESID 41 (G): 0.821 ----- 1.017 0.751 ----- 0.261 RESID 42 (L): 1.982 -0.434 1.491 0.584 -1.980 -0.183 RESID 43 (K): 0.684 -0.361 -0.821 1.179 -0.978 -0.031 RESID 44 (S): -6.456 -0.015 -0.164 -1.386 1.292 -0.477 RESID 45 (E): -3.241 0.198 0.103 0.424 0.106 0.151 RESID 46 (S): -2.826 0.222 -2.090 -0.778 0.939 0.989 RESID 47 (A): -1.956 0.521 -0.579 -1.407 0.008 -0.037 RESID 48 (I): 2.023 0.137 -0.400 0.102 -0.525 0.711 RESID 49 (P): ----- -0.148 0.102 1.196 0.702 ----- RESID 50 (A): -3.131 -0.243 -0.276 -0.593 -0.611 -0.098 RESID 51 (E): -0.795 -0.303 0.076 0.359 -0.023 -0.204 RESID 52 (Q): -1.077 -0.255 -1.587 0.007 -1.085 -0.442 RESID 53 (F): -1.413 0.306 -2.442 -3.056 0.991 0.520 RESID 54 (K): 0.566 0.430 1.242 -0.135 1.358 -1.228 RESID 55 (N): 2.779 -0.174 0.659 -1.586 -1.342 0.567 RESID 56 (A): 1.057 -0.095 -0.485 0.084 -0.351 -0.166 RESID 57 (Q): -1.949 0.110 -1.159 -0.174 -0.127 -0.838 RESID 58 (G): 0.827 ----- -0.162 -0.008 ----- 0.194 RESID 59 (E): -0.081 -0.064 0.086 -0.355 0.387 -0.366 RESID 60 (L): -3.212 0.109 -0.339 -1.134 0.813 -0.034 RESID 61 (E): 0.579 0.320 -1.053 -2.330 0.163 0.090 RESID 62 (I): 1.060 -0.025 -2.116 -0.306 0.795 -0.492 RESID 63 (Q): 0.084 -0.125 0.906 -1.197 0.654 0.180 RESID 64 (V): 0.206 -0.359 -0.109 0.439 0.550 -0.075 RESID 65 (G): -0.638 ----- 0.026 -0.267 ----- 0.276 RESID 66 (D): -2.260 -0.189 -0.247 -0.033 -1.016 -0.284 RESID 67 (E): -3.414 0.886 0.861 -2.098 1.054 -0.270 RESID 68 (V): -2.520 -0.004 -0.753 -0.032 0.862 0.730 RESID 69 (D): 1.951 0.256 0.128 0.848 0.377 -0.098 RESID 70 (V): -2.691 -0.014 -1.351 -1.112 0.518 0.846 RESID 71 (A): -2.727 0.317 0.625 -0.412 -0.088 -0.041 RESID 72 (L): -1.083 -0.057 ----- 0.154 -0.562 0.330 RESID 73 (D): -6.374 -0.149 -0.191 1.484 ----- 0.256 RESID 74 (A): -0.333 -0.285 1.096 0.588 0.834 -0.448 RESID 75 (V): -2.622 -0.300 0.716 0.199 -1.075 -0.225 RESID 76 (E): -3.234 -0.321 0.467 0.541 -0.721 0.070 RESID 77 (D): 2.556 -0.251 0.933 0.192 -1.550 -0.637 RESID 78 (G): -0.848 ----- 1.832 0.485 ----- -0.006 RESID 79 (F): -1.258 -0.077 0.676 -0.225 -1.608 0.241 RESID 80 (G): -2.835 ----- 0.621 1.000 ----- -0.324 RESID 81 (E): -1.859 0.070 0.704 -0.334 0.480 -0.388 RESID 82 (T): -1.887 -0.208 0.182 0.669 0.228 -0.074 RESID 83 (L): -2.591 -0.455 1.874 1.852 -0.205 -0.515 RESID 84 (L): -3.176 -0.365 ----- 0.910 ----- 0.162 RESID 85 (S): -2.640 -0.408 ----- 0.888 -1.772 -0.066 RESID 87 (E): 1.224 0.133 ----- ----- ----- -0.413 RESID 88 (K): 3.801 -0.073 -1.015 ----- ----- 0.150 RESID 89 (A): 1.804 -0.091 0.998 0.453 -0.428 0.777 RESID 90 (K): -2.088 -0.281 -0.774 0.754 0.095 -0.377 RESID 91 (R): -4.155 -0.237 ----- -1.321 -0.564 -0.632 RESID 92 (H): ----- -0.278 ----- 0.753 -0.556 ----- RESID 93 (E): 3.365 -0.538 1.512 0.877 -1.392 0.199 RESID 94 (A): 1.667 0.224 1.288 -0.244 1.845 -0.125 RESID 95 (W): 2.412 -0.413 0.358 0.614 -0.405 0.367 RESID 96 (I): 1.638 -0.332 0.102 -0.517 1.159 0.308 RESID 97 (T): 2.355 -0.349 -0.308 0.564 -0.023 0.573 RESID 98 (L): 2.690 -0.270 -0.291 -0.429 -0.141 -0.138 RESID 99 (E): 2.785 0.001 -1.317 -1.795 0.132 -0.351 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 89 Average Difference: 0.307 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 100 Average Difference: 0.072 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 86 Average Difference: -0.103 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 91 Average Difference: 0.037 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 80 Average Difference: 0.105 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 89 Average Difference: -0.038 +/- 0.444 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 121.470 -2.060 RESID 6 (I): HA 4.100 4.100 4.272 -0.172 RESID 6 (I): C 175.700 175.700 174.889 0.811 RESID 6 (I): CA 60.890 60.890 61.203 -0.313 RESID 6 (I): CB 39.080 39.080 39.185 -0.105 RESID 6 (I): H 8.360 8.360 8.085 0.275 RESID 7 (D): N 126.100 126.100 125.006 1.094 RESID 7 (D): HA 4.800 4.800 4.649 0.151 RESID 7 (D): C 174.610 174.610 173.899 0.711 RESID 7 (D): CA 51.910 51.910 53.297 -1.387 RESID 7 (D): CB 41.240 41.240 42.426 -1.186 RESID 7 (D): H 8.420 8.420 8.519 -0.099 RESID 8 (P): HA 4.240 4.240 4.322 -0.082 RESID 8 (P): C 177.110 177.110 177.325 -0.215 RESID 8 (P): CA 63.540 63.540 64.287 -0.747 RESID 8 (P): CB 31.880 31.880 31.973 -0.093 RESID 9 (F): N 119.020 119.020 113.611 5.409 RESID 9 (F): HA 4.490 4.490 4.774 -0.284 RESID 9 (F): C 176.380 176.380 175.943 0.437 RESID 9 (F): CA 58.320 58.320 58.245 0.075 RESID 9 (F): CB 38.770 38.770 38.300 0.470 RESID 9 (F): H 8.210 8.210 7.588 0.622 RESID 10 (T): N 115.230 115.230 115.926 -0.696 RESID 10 (T): HA 4.110 4.110 4.344 -0.234 RESID 10 (T): C 174.660 174.660 173.953 0.707 RESID 10 (T): CA 62.490 62.490 61.416 1.074 RESID 10 (T): CB 69.550 69.550 68.141 1.409 RESID 10 (T): H 7.740 7.740 7.069 0.671 RESID 11 (E): N 122.990 122.990 122.869 0.121 RESID 11 (E): HA 4.120 4.120 4.198 -0.078 RESID 11 (E): C 176.620 176.620 175.928 0.692 RESID 11 (E): CA 56.920 56.920 56.608 0.312 RESID 11 (E): CB 29.900 29.900 28.545 1.355 RESID 11 (E): H 8.170 8.170 8.221 -0.051 RESID 12 (S): N 116.410 116.410 120.414 -4.004 RESID 12 (S): HA 4.290 4.290 4.690 -0.400 RESID 12 (S): C 174.570 174.570 173.961 0.609 RESID 12 (S): CA 58.540 58.540 57.616 0.924 RESID 12 (S): CB 63.460 63.460 63.465 -0.005 RESID 12 (S): H 8.150 8.150 8.306 -0.156 RESID 13 (L): N 123.780 123.780 128.225 -4.445 RESID 13 (L): HA 4.210 4.210 4.597 -0.387 RESID 13 (L): C 177.370 177.370 176.933 0.437 RESID 13 (L): CA 55.240 55.240 54.497 0.743 RESID 13 (L): CB 42.060 42.060 42.840 -0.780 RESID 13 (L): H 8.050 8.050 8.731 -0.681 RESID 14 (K): N 121.430 121.430 124.939 -3.509 RESID 14 (K): HA 4.160 4.160 4.370 -0.210 RESID 14 (K): C 176.560 176.560 175.994 0.566 RESID 14 (K): CA 56.340 56.340 55.706 0.634 RESID 14 (K): CB 32.950 32.950 31.733 1.217 RESID 14 (K): H 8.030 8.030 8.626 -0.596 RESID 15 (E): N 121.690 121.690 121.160 0.530 RESID 15 (E): HA 4.160 4.160 4.415 -0.255 RESID 15 (E): C 176.410 176.410 175.903 0.507 RESID 15 (E): CA 56.530 56.530 55.649 0.881 RESID 15 (E): H 8.230 8.230 7.732 0.498 RESID 16 (I): N 121.200 121.200 126.591 -5.391 RESID 16 (I): HA 4.020 4.020 4.149 -0.129 RESID 16 (I): C 176.160 176.160 176.693 -0.533 RESID 16 (I): CA 61.130 61.130 61.457 -0.327 RESID 16 (I): CB 38.830 38.830 37.924 0.906 RESID 16 (I): H 8.010 8.010 8.597 -0.587 RESID 17 (E): N 124.670 124.670 126.668 -1.998 RESID 17 (E): HA 4.240 4.240 4.318 -0.078 RESID 17 (E): C 176.310 176.310 176.817 -0.507 RESID 17 (E): CA 56.410 56.410 57.646 -1.236 RESID 17 (E): H 8.340 8.340 8.938 -0.598 RESID 18 (T): N 116.050 116.050 112.710 3.340 RESID 18 (T): HA 4.200 4.200 4.464 -0.264 RESID 18 (T): C 174.110 174.110 173.163 0.947 RESID 18 (T): CA 61.570 61.570 61.092 0.478 RESID 18 (T): CB 69.720 69.720 69.703 0.017 RESID 18 (T): H 8.090 8.090 7.464 0.626 RESID 19 (R): N 124.910 124.910 124.528 0.382 RESID 19 (R): HA 4.530 4.530 4.403 0.127 RESID 19 (R): CA 53.920 53.920 55.530 -1.610 RESID 19 (R): CB 30.080 30.080 29.868 0.212 RESID 19 (R): H 8.350 8.350 8.433 -0.083 RESID 20 (P): HA 4.320 4.320 4.483 -0.163 RESID 20 (P): C 177.240 177.240 176.644 0.596 RESID 20 (P): CA 63.420 63.420 62.919 0.501 RESID 20 (P): CB 31.980 31.980 32.332 -0.352 RESID 21 (G): N 109.690 109.690 111.720 -2.030 RESID 21 (G): C 173.990 173.990 174.931 -0.941 RESID 21 (G): CA 45.090 45.090 45.212 -0.122 RESID 21 (G): H 8.460 8.460 8.306 0.154 RESID 22 (S): N 115.170 115.170 119.522 -4.352 RESID 22 (S): HA 4.380 4.380 4.671 -0.291 RESID 22 (S): C 173.110 173.110 172.763 0.347 RESID 22 (S): CA 58.540 58.540 58.578 -0.037 RESID 22 (S): CB 64.060 64.060 61.958 2.102 RESID 22 (S): H 8.100 8.100 8.439 -0.339 RESID 23 (I): N 122.590 122.590 121.278 1.312 RESID 23 (I): HA 4.680 4.680 4.629 0.051 RESID 23 (I): C 175.990 175.990 174.730 1.260 RESID 23 (I): CA 59.670 59.670 60.671 -1.001 RESID 23 (I): CB 39.190 39.190 41.370 -2.180 RESID 23 (I): H 7.970 7.970 7.578 0.392 RESID 24 (V): N 123.620 123.620 125.762 -2.142 RESID 24 (V): HA 4.440 4.440 4.447 -0.007 RESID 24 (V): C 173.350 173.350 174.059 -0.709 RESID 24 (V): CA 59.600 59.600 59.472 0.128 RESID 24 (V): CB 35.020 35.020 35.814 -0.794 RESID 24 (V): H 8.940 8.940 9.063 -0.123 RESID 25 (R): N 123.390 123.390 126.609 -3.219 RESID 25 (R): HA 5.020 5.020 4.683 0.337 RESID 25 (R): C 176.170 176.170 175.293 0.877 RESID 25 (R): CA 54.370 54.370 55.130 -0.760 RESID 25 (R): CB 30.720 30.720 29.923 0.797 RESID 25 (R): H 8.190 8.190 8.600 -0.410 RESID 26 (G): N 111.510 111.510 112.962 -1.452 RESID 26 (G): C 171.120 171.120 171.926 -0.806 RESID 26 (G): CA 43.980 43.980 43.695 0.285 RESID 26 (G): H 8.890 8.890 8.510 0.380 RESID 27 (V): N 117.440 117.440 118.112 -0.672 RESID 27 (V): HA 4.790 4.790 4.480 0.310 RESID 27 (V): C 175.610 175.610 174.329 1.281 RESID 27 (V): CA 59.800 59.800 60.796 -0.996 RESID 27 (V): CB 35.120 35.120 35.176 -0.056 RESID 27 (V): H 7.750 7.750 7.804 -0.054 RESID 28 (V): N 126.620 126.620 129.104 -2.484 RESID 28 (V): HA 3.790 3.790 4.079 -0.289 RESID 28 (V): C 176.960 176.960 177.060 -0.100 RESID 28 (V): CA 63.950 63.950 62.767 1.183 RESID 28 (V): CB 31.540 31.540 29.393 2.147 RESID 28 (V): H 8.880 8.880 8.207 0.673 RESID 29 (V): N 126.200 126.200 125.408 0.792 RESID 29 (V): HA 4.310 4.310 4.197 0.113 RESID 29 (V): C 175.550 175.550 175.537 0.013 RESID 29 (V): CA 62.170 62.170 62.871 -0.701 RESID 29 (V): CB 33.380 33.380 31.642 1.738 RESID 29 (V): H 9.180 9.180 8.148 1.032 RESID 30 (A): N 121.340 121.340 122.117 -0.777 RESID 30 (A): HA 4.320 4.320 4.480 -0.160 RESID 30 (A): C 174.320 174.320 174.814 -0.494 RESID 30 (A): CA 52.550 52.550 52.117 0.433 RESID 30 (A): CB 21.890 21.890 21.880 0.010 RESID 30 (A): H 7.660 7.660 7.498 0.162 RESID 31 (I): N 120.290 120.290 121.916 -1.626 RESID 31 (I): HA 4.270 4.270 4.343 -0.073 RESID 31 (I): C 174.300 174.300 175.291 -0.991 RESID 31 (I): CA 61.590 61.590 59.930 1.660 RESID 31 (I): CB 41.240 41.240 38.137 3.103 RESID 31 (I): H 8.460 8.460 8.455 0.005 RESID 32 (D): N 128.130 128.130 128.707 -0.577 RESID 32 (D): HA 4.720 4.720 4.555 0.165 RESID 32 (D): C 174.710 174.710 176.622 -1.912 RESID 32 (D): CA 52.700 52.700 54.579 -1.879 RESID 32 (D): CB 42.870 42.870 42.209 0.661 RESID 32 (D): H 8.510 8.510 7.920 0.590 RESID 33 (K): N 118.560 118.560 118.251 0.309 RESID 33 (K): HA 3.750 3.750 4.195 -0.445 RESID 33 (K): C 175.870 175.870 176.434 -0.564 RESID 33 (K): CA 58.740 58.740 58.422 0.318 RESID 33 (K): CB 31.000 31.000 32.977 -1.977 RESID 33 (K): H 8.440 8.440 8.390 0.050 RESID 34 (D): N 116.030 116.030 117.897 -1.867 RESID 34 (D): HA 4.680 4.680 4.815 -0.135 RESID 34 (D): C 176.480 176.480 175.984 0.496 RESID 34 (D): CA 55.130 55.130 54.664 0.466 RESID 34 (D): CB 42.050 42.050 41.955 0.095 RESID 34 (D): H 8.600 8.600 8.401 0.199 RESID 35 (V): N 120.740 120.740 114.315 6.425 RESID 35 (V): HA 4.560 4.560 4.248 0.312 RESID 35 (V): C 172.730 172.730 174.137 -1.407 RESID 35 (V): CA 61.160 61.160 60.458 0.702 RESID 35 (V): CB 36.150 36.150 34.129 2.021 RESID 35 (V): H 8.100 8.100 7.367 0.733 RESID 36 (V): N 125.410 125.410 117.726 7.684 RESID 36 (V): HA 4.180 4.180 4.383 -0.203 RESID 36 (V): C 174.080 174.080 174.375 -0.295 RESID 36 (V): CA 61.010 61.010 61.175 -0.165 RESID 36 (V): CB 33.600 33.600 36.137 -2.537 RESID 36 (V): H 9.040 9.040 8.787 0.253 RESID 37 (L): N 127.340 127.340 126.767 0.573 RESID 37 (L): HA 5.070 5.070 5.141 -0.071 RESID 37 (L): C 176.570 176.570 175.566 1.004 RESID 37 (L): CA 53.290 53.290 53.966 -0.676 RESID 37 (L): CB 43.090 43.090 43.848 -0.758 RESID 37 (L): H 8.680 8.680 8.806 -0.126 RESID 38 (V): N 123.160 123.160 123.468 -0.308 RESID 38 (V): HA 4.650 4.650 4.552 0.098 RESID 38 (V): C 174.400 174.400 174.073 0.327 RESID 38 (V): CA 59.900 59.900 59.770 0.130 RESID 38 (V): CB 35.480 35.480 35.649 -0.169 RESID 38 (V): H 9.110 9.110 8.523 0.587 RESID 39 (D): N 124.800 124.800 124.075 0.725 RESID 39 (D): HA 4.860 4.860 4.968 -0.108 RESID 39 (D): C 175.670 175.670 175.634 0.036 RESID 39 (D): CA 52.670 52.670 52.602 0.068 RESID 39 (D): CB 41.180 41.180 42.592 -1.412 RESID 39 (D): H 9.130 9.130 8.555 0.575 RESID 40 (A): N 131.900 131.900 129.353 2.547 RESID 40 (A): HA 4.720 4.720 4.594 0.126 RESID 40 (A): C 176.360 176.360 176.842 -0.482 RESID 40 (A): CA 50.270 50.270 51.425 -1.155 RESID 40 (A): CB 19.180 19.180 19.321 -0.141 RESID 40 (A): H 9.200 9.200 8.437 0.763 RESID 41 (G): N 106.920 106.920 106.592 0.328 RESID 41 (G): C 174.910 174.910 174.380 0.530 RESID 41 (G): CA 45.820 45.820 45.192 0.628 RESID 41 (G): H 8.480 8.480 8.225 0.255 RESID 42 (L): N 119.140 119.140 117.522 1.618 RESID 42 (L): HA 4.470 4.470 4.897 -0.427 RESID 42 (L): C 177.120 177.120 175.514 1.606 RESID 42 (L): CA 53.800 53.800 53.322 0.478 RESID 42 (L): CB 41.040 41.040 42.641 -1.601 RESID 42 (L): H 7.530 7.530 7.736 -0.206 RESID 43 (K): N 118.930 118.930 118.161 0.769 RESID 43 (K): HA 3.900 3.900 4.318 -0.418 RESID 43 (K): C 176.330 176.330 177.160 -0.830 RESID 43 (K): CA 58.660 58.660 57.282 1.378 RESID 43 (K): CB 31.770 31.770 32.807 -1.037 RESID 43 (K): H 8.360 8.360 8.333 0.027 RESID 44 (S): N 110.660 110.660 117.044 -6.384 RESID 44 (S): HA 4.480 4.480 4.507 -0.027 RESID 44 (S): C 173.600 173.600 173.928 -0.328 RESID 44 (S): CA 56.480 56.480 58.026 -1.546 RESID 44 (S): CB 65.010 65.010 63.733 1.277 RESID 44 (S): H 7.410 7.410 7.889 -0.479 RESID 45 (E): N 122.630 122.630 125.609 -2.979 RESID 45 (E): HA 4.290 4.290 4.081 0.209 RESID 45 (E): C 176.430 176.430 176.512 -0.082 RESID 45 (E): CA 57.710 57.710 57.524 0.186 RESID 45 (E): CB 29.650 29.650 30.034 -0.384 RESID 45 (E): H 8.820 8.820 8.618 0.202 RESID 46 (S): N 119.370 119.370 119.807 -0.437 RESID 46 (S): HA 4.530 4.530 4.434 0.096 RESID 46 (S): C 172.070 172.070 174.565 -2.495 RESID 46 (S): CA 58.460 58.460 58.865 -0.405 RESID 46 (S): CB 64.560 64.560 64.054 0.506 RESID 46 (S): H 9.000 9.000 8.632 0.368 RESID 47 (A): N 128.620 128.620 130.285 -1.665 RESID 47 (A): HA 4.820 4.820 4.420 0.400 RESID 47 (A): C 176.140 176.140 176.654 -0.514 RESID 47 (A): CA 50.890 50.890 51.828 -0.938 RESID 47 (A): CB 19.560 19.560 19.390 0.170 RESID 47 (A): H 8.530 8.530 8.633 -0.103 RESID 48 (I): N 125.700 125.700 124.116 1.584 RESID 48 (I): HA 4.650 4.650 4.487 0.163 RESID 48 (I): C 173.370 173.370 173.702 -0.332 RESID 48 (I): CA 57.400 57.400 57.336 0.064 RESID 48 (I): CB 40.920 40.920 41.494 -0.574 RESID 48 (I): H 9.180 9.180 8.610 0.570 RESID 49 (P): HA 4.450 4.450 4.564 -0.114 RESID 49 (P): C 177.590 177.590 177.485 0.105 RESID 49 (P): CA 63.860 63.860 62.610 1.250 RESID 49 (P): CB 32.540 32.540 31.802 0.738 RESID 50 (A): N 125.830 125.830 128.418 -2.588 RESID 50 (A): HA 3.970 3.970 4.121 -0.151 RESID 50 (A): C 178.890 178.890 179.003 -0.113 RESID 50 (A): CA 54.790 54.790 55.473 -0.683 RESID 50 (A): CB 17.960 17.960 18.602 -0.641 RESID 50 (A): H 8.240 8.240 8.340 -0.100 RESID 51 (E): N 115.100 115.100 117.100 -2.000 RESID 51 (E): HA 3.690 3.690 3.936 -0.246 RESID 51 (E): C 177.810 177.810 177.670 0.140 RESID 51 (E): CA 59.070 59.070 58.854 0.216 RESID 51 (E): CB 29.000 29.000 29.093 -0.093 RESID 51 (E): H 8.570 8.570 8.783 -0.213 RESID 52 (Q): N 115.730 115.730 116.763 -1.033 RESID 52 (Q): HA 3.880 3.880 4.149 -0.269 RESID 52 (Q): C 175.860 175.860 177.446 -1.586 RESID 52 (Q): CA 57.540 57.540 57.744 -0.204 RESID 52 (Q): CB 27.890 27.890 29.122 -1.232 RESID 52 (Q): H 7.450 7.450 7.930 -0.480 RESID 53 (F): N 115.730 115.730 116.307 -0.577 RESID 53 (F): HA 4.680 4.680 4.400 0.280 RESID 53 (F): C 174.660 174.660 177.196 -2.536 RESID 53 (F): CA 56.770 56.770 59.341 -2.571 RESID 53 (F): CB 40.270 40.270 39.125 1.145 RESID 53 (F): H 7.850 7.850 7.157 0.693 RESID 54 (K): N 119.700 119.700 119.027 0.673 RESID 54 (K): HA 4.690 4.690 4.233 0.457 RESID 54 (K): C 176.780 176.780 175.670 1.110 RESID 54 (K): CA 56.030 56.030 56.477 -0.447 RESID 54 (K): CB 34.870 34.870 33.615 1.255 RESID 54 (K): H 7.010 7.010 8.156 -1.146 RESID 55 (N): N 120.160 120.160 117.055 3.105 RESID 55 (N): HA 4.660 4.660 4.895 -0.235 RESID 55 (N): C 177.610 177.610 176.874 0.736 RESID 55 (N): CA 50.740 50.740 51.537 -0.797 RESID 55 (N): CB 38.610 38.610 40.454 -1.844 RESID 55 (N): H 8.540 8.540 7.838 0.702 RESID 56 (A): N 120.710 120.710 122.443 -1.733 RESID 56 (A): HA 4.040 4.040 4.045 -0.005 RESID 56 (A): C 178.550 178.550 178.372 0.178 RESID 56 (A): CA 54.550 54.550 54.530 0.020 RESID 56 (A): CB 18.030 18.030 18.367 -0.337 RESID 56 (A): H 8.430 8.430 8.761 -0.331 RESID 57 (Q): N 114.930 114.930 117.085 -2.155 RESID 57 (Q): HA 4.310 4.310 4.201 0.109 RESID 57 (Q): C 176.090 176.090 177.032 -0.942 RESID 57 (Q): CA 55.810 55.810 55.851 -0.041 RESID 57 (Q): CB 28.660 28.660 28.326 0.334 RESID 57 (Q): H 7.590 7.590 8.078 -0.488 RESID 58 (G): N 107.910 107.910 107.685 0.225 RESID 58 (G): C 173.640 173.640 172.889 0.751 RESID 58 (G): CA 45.400 45.400 45.029 0.371 RESID 58 (G): H 8.160 8.160 8.024 0.136 RESID 59 (E): N 119.720 119.720 119.193 0.527 RESID 59 (E): HA 4.340 4.340 4.500 -0.160 RESID 59 (E): C 175.790 175.790 175.828 -0.038 RESID 59 (E): CA 54.330 54.330 54.537 -0.207 RESID 59 (E): CB 30.790 30.790 30.508 0.282 RESID 59 (E): H 7.720 7.720 8.137 -0.417 RESID 60 (L): N 123.030 123.030 126.214 -3.184 RESID 60 (L): HA 4.300 4.300 4.270 0.030 RESID 60 (L): C 177.670 177.670 177.478 0.192 RESID 60 (L): CA 55.000 55.000 55.841 -0.841 RESID 60 (L): CB 43.000 43.000 42.517 0.483 RESID 60 (L): H 8.710 8.710 8.773 -0.063 RESID 61 (E): N 123.570 123.570 123.177 0.393 RESID 61 (E): HA 4.380 4.380 4.140 0.240 RESID 61 (E): C 175.390 175.390 176.222 -0.832 RESID 61 (E): CA 55.860 55.860 57.842 -1.982 RESID 61 (E): CB 30.200 30.200 29.805 0.395 RESID 61 (E): H 8.800 8.800 8.814 -0.014 RESID 62 (I): N 113.670 113.670 113.721 -0.051 RESID 62 (I): HA 4.430 4.430 4.375 0.055 RESID 62 (I): C 172.590 172.590 174.351 -1.761 RESID 62 (I): CA 58.980 58.980 59.284 -0.304 RESID 62 (I): CB 41.870 41.870 40.517 1.353 RESID 62 (I): H 6.790 6.790 7.373 -0.583 RESID 63 (Q): N 119.490 119.490 119.510 -0.020 RESID 63 (Q): HA 4.380 4.380 4.450 -0.070 RESID 63 (Q): C 175.070 175.070 173.827 1.243 RESID 63 (Q): CA 53.230 53.230 54.315 -1.085 RESID 63 (Q): CB 32.650 32.650 32.903 -0.252 RESID 63 (Q): H 8.380 8.380 8.180 0.200 RESID 64 (V): N 120.770 120.770 120.937 -0.167 RESID 64 (V): HA 3.090 3.090 3.667 -0.577 RESID 64 (V): C 177.130 177.130 176.666 0.464 RESID 64 (V): CA 65.610 65.610 64.136 1.474 RESID 64 (V): CB 31.120 31.120 31.415 -0.295 RESID 64 (V): H 8.370 8.370 8.361 0.009 RESID 65 (G): N 116.720 116.720 116.415 0.305 RESID 65 (G): C 174.150 174.150 173.794 0.356 RESID 65 (G): CA 44.410 44.410 44.585 -0.175 RESID 65 (G): H 8.870 8.870 8.866 0.004 RESID 66 (D): N 121.340 121.340 122.935 -1.595 RESID 66 (D): HA 4.490 4.490 4.876 -0.386 RESID 66 (D): C 175.190 175.190 175.050 0.140 RESID 66 (D): CA 54.780 54.780 53.375 1.405 RESID 66 (D): CB 40.930 40.930 42.965 -2.035 RESID 66 (D): H 7.810 7.810 7.895 -0.085 RESID 67 (E): N 119.480 119.480 122.241 -2.761 RESID 67 (E): HA 5.140 5.140 4.424 0.716 RESID 67 (E): C 176.490 176.490 175.822 0.668 RESID 67 (E): CA 54.950 54.950 57.127 -2.177 RESID 67 (E): CB 31.210 31.210 30.021 1.189 RESID 67 (E): H 8.320 8.320 8.606 -0.286 RESID 68 (V): N 116.520 116.520 120.063 -3.543 RESID 68 (V): HA 4.510 4.510 4.521 -0.011 RESID 68 (V): C 173.620 173.620 174.214 -0.594 RESID 68 (V): CA 58.880 58.880 58.788 0.092 RESID 68 (V): CB 35.940 35.940 34.841 1.099 RESID 68 (V): H 8.690 8.690 7.979 0.711 RESID 69 (D): N 122.790 122.790 119.895 2.895 RESID 69 (D): HA 5.130 5.130 4.864 0.266 RESID 69 (D): C 175.910 175.910 175.696 0.214 RESID 69 (D): CA 53.870 53.870 52.977 0.893 RESID 69 (D): CB 41.640 41.640 41.770 -0.130 RESID 69 (D): H 8.280 8.280 8.306 -0.026 RESID 70 (V): N 120.490 120.490 122.804 -2.314 RESID 70 (V): HA 4.280 4.280 4.391 -0.111 RESID 70 (V): C 173.530 173.530 174.565 -1.035 RESID 70 (V): CA 60.120 60.120 60.817 -0.697 RESID 70 (V): CB 34.830 34.830 35.124 -0.294 RESID 70 (V): H 9.090 9.090 8.981 0.109 RESID 71 (A): N 127.580 127.580 129.445 -1.865 RESID 71 (A): HA 4.660 4.660 4.447 0.213 RESID 71 (A): C 177.380 177.380 176.720 0.660 RESID 71 (A): CA 50.930 50.930 51.564 -0.634 RESID 71 (A): CB 18.800 18.800 18.777 0.023 RESID 71 (A): H 8.460 8.460 8.580 -0.120 RESID 72 (L): N 124.200 124.200 124.595 -0.395 RESID 72 (L): HA 4.230 4.230 4.153 0.077 RESID 72 (L): CA 55.090 55.090 55.794 -0.704 RESID 72 (L): CB 42.450 42.450 42.343 0.107 RESID 72 (L): H 8.390 8.390 8.628 -0.238 RESID 73 (D): N 119.980 119.980 119.439 0.541 RESID 73 (D): HA 4.450 4.450 4.502 -0.052 RESID 73 (D): C 175.910 175.910 175.845 0.065 RESID 73 (D): CA 54.480 54.480 55.069 -0.589 RESID 73 (D): H 8.440 8.440 7.549 0.891 RESID 74 (A): N 122.830 122.830 123.396 -0.566 RESID 74 (A): HA 4.240 4.240 4.561 -0.321 RESID 74 (A): C 177.690 177.690 177.538 0.152 RESID 74 (A): CA 52.360 52.360 51.405 0.955 RESID 74 (A): CB 19.330 19.330 20.010 -0.680 RESID 74 (A): H 7.920 7.920 8.155 -0.235 RESID 75 (V): N 118.360 118.360 119.868 -1.508 RESID 75 (V): HA 3.970 3.970 4.432 -0.462 RESID 75 (V): C 176.370 176.370 176.100 0.270 RESID 75 (V): CA 62.260 62.260 60.831 1.429 RESID 75 (V): CB 32.770 32.770 32.868 -0.098 RESID 75 (V): H 7.840 7.840 8.032 -0.192 RESID 76 (E): N 123.790 123.790 120.688 3.102 RESID 76 (E): HA 4.150 4.150 4.215 -0.065 RESID 76 (E): C 176.320 176.320 175.398 0.922 RESID 76 (E): CA 56.600 56.600 57.006 -0.406 RESID 76 (E): CB 30.150 30.150 30.019 0.131 RESID 76 (E): H 8.380 8.380 8.437 -0.057 RESID 77 (D): N 121.320 121.320 118.247 3.073 RESID 77 (D): HA 4.450 4.450 4.725 -0.275 RESID 77 (D): C 176.740 176.740 175.646 1.094 RESID 77 (D): CA 54.530 54.530 53.072 1.458 RESID 77 (D): CB 41.230 41.230 42.030 -0.800 RESID 77 (D): H 8.270 8.270 8.302 -0.032 RESID 78 (G): N 108.570 108.570 107.624 0.946 RESID 78 (G): C 174.350 174.350 173.310 1.040 RESID 78 (G): CA 45.390 45.390 44.885 0.505 RESID 78 (G): H 8.180 8.180 8.400 -0.220 RESID 79 (F): N 119.990 119.990 122.771 -2.781 RESID 79 (F): HA 4.510 4.510 4.662 -0.152 RESID 79 (F): C 176.430 176.430 175.706 0.724 RESID 79 (F): CA 58.150 58.150 58.348 -0.198 RESID 79 (F): CB 39.300 39.300 41.134 -1.834 RESID 79 (F): H 8.090 8.090 8.067 0.023 RESID 80 (G): N 110.050 110.050 111.657 -1.607 RESID 80 (G): C 174.200 174.200 174.185 0.015 RESID 80 (G): CA 45.390 45.390 44.932 0.458 RESID 80 (G): H 8.320 8.320 8.819 -0.499 RESID 81 (E): N 120.580 120.580 121.701 -1.121 RESID 81 (E): HA 4.240 4.240 4.425 -0.185 RESID 81 (E): C 176.940 176.940 175.897 1.043 RESID 81 (E): CA 56.710 56.710 56.333 0.377 RESID 81 (E): CB 30.200 30.200 30.215 -0.015 RESID 81 (E): H 8.180 8.180 8.519 -0.339 RESID 82 (T): N 114.960 114.960 110.943 4.017 RESID 82 (T): HA 4.230 4.230 4.590 -0.360 RESID 82 (T): C 174.810 174.810 174.308 0.502 RESID 82 (T): CA 62.230 62.230 61.178 1.052 RESID 82 (T): CB 69.830 69.830 70.211 -0.381 RESID 82 (T): H 8.180 8.180 8.133 0.047 RESID 83 (L): N 123.940 123.940 123.736 0.204 RESID 83 (L): HA 4.200 4.200 4.408 -0.208 RESID 83 (L): C 177.640 177.640 177.207 0.433 RESID 83 (L): CA 55.940 55.940 55.339 0.601 RESID 83 (L): CB 42.060 42.060 42.874 -0.814 RESID 83 (L): H 8.170 8.170 8.547 -0.377 RESID 84 (L): N 121.100 121.100 120.393 0.707 RESID 84 (L): HA 4.230 4.230 4.725 -0.495 RESID 84 (L): CA 55.800 55.800 55.134 0.666 RESID 84 (L): H 8.090 8.090 8.489 -0.399 RESID 85 (S): N 116.980 116.980 115.617 1.363 RESID 85 (S): HA 4.310 4.310 4.718 -0.408 RESID 85 (S): CA 58.740 58.740 57.541 1.199 RESID 85 (S): CB 63.630 63.630 65.974 -2.344 RESID 85 (S): H 8.260 8.260 7.724 0.536 RESID 87 (E): N 120.310 120.310 118.740 1.570 RESID 87 (E): HA 4.170 4.170 4.054 0.116 RESID 87 (E): H 8.120 8.120 8.342 -0.222 RESID 88 (K): N 120.780 120.780 119.393 1.387 RESID 88 (K): HA 4.040 4.040 4.164 -0.124 RESID 88 (K): C 175.640 175.640 176.595 -0.955 RESID 88 (K): H 8.080 8.080 7.693 0.387 RESID 89 (A): N 124.250 124.250 122.923 1.327 RESID 89 (A): HA 4.150 4.150 4.338 -0.188 RESID 89 (A): C 178.150 178.150 177.295 0.855 RESID 89 (A): CA 52.860 52.860 52.371 0.489 RESID 89 (A): CB 18.950 18.950 19.556 -0.606 RESID 89 (A): H 8.310 8.310 7.779 0.531 RESID 90 (K): N 119.430 119.430 123.417 -3.987 RESID 90 (K): HA 4.110 4.110 4.241 -0.131 RESID 90 (K): C 176.890 176.890 176.504 0.386 RESID 90 (K): CA 56.630 56.630 56.623 0.007 RESID 90 (K): CB 32.690 32.690 33.278 -0.588 RESID 90 (K): H 7.940 7.940 8.522 -0.582 RESID 91 (R): N 121.080 121.080 118.594 2.486 RESID 91 (R): HA 4.130 4.130 4.671 -0.541 RESID 91 (R): CA 56.510 56.510 55.184 1.326 RESID 91 (R): CB 30.450 30.450 31.576 -1.125 RESID 91 (R): H 8.050 8.050 8.282 -0.232 RESID 92 (H): HA 4.390 4.390 4.758 -0.368 RESID 92 (H): CA 56.660 56.660 55.196 1.464 RESID 92 (H): CB 30.480 30.480 29.938 0.542 RESID 93 (E): N 121.620 121.620 119.029 2.591 RESID 93 (E): HA 4.030 4.030 4.208 -0.178 RESID 93 (E): C 176.200 176.200 175.460 0.740 RESID 93 (E): CA 56.510 56.510 56.164 0.346 RESID 93 (E): CB 30.100 30.100 29.057 1.043 RESID 93 (E): H 8.220 8.220 8.728 -0.508 RESID 94 (A): N 123.790 123.790 121.619 2.171 RESID 94 (A): HA 4.130 4.130 3.980 0.150 RESID 94 (A): C 177.380 177.380 177.046 0.334 RESID 94 (A): CA 52.680 52.680 52.888 -0.208 RESID 94 (A): CB 18.900 18.900 17.807 1.093 RESID 94 (A): H 8.170 8.170 8.136 0.034 RESID 95 (W): N 119.340 119.340 123.415 -4.075 RESID 95 (W): HA 4.550 4.550 4.809 -0.259 RESID 95 (W): C 176.030 176.030 175.541 0.489 RESID 95 (W): CA 57.140 57.140 57.237 -0.097 RESID 95 (W): CB 29.200 29.200 31.004 -1.804 RESID 95 (W): H 7.860 7.860 7.917 -0.057 RESID 96 (I): N 121.800 121.800 120.092 1.708 RESID 96 (I): HA 3.980 3.980 4.366 -0.386 RESID 96 (I): C 175.910 175.910 175.505 0.405 RESID 96 (I): CA 61.100 61.100 62.062 -0.962 RESID 96 (I): CB 38.730 38.730 38.393 0.337 RESID 96 (I): H 7.710 7.710 8.459 -0.749 RESID 97 (T): N 118.290 118.290 116.515 1.775 RESID 97 (T): HA 4.190 4.190 4.699 -0.509 RESID 97 (T): C 174.030 174.030 172.968 1.062 RESID 97 (T): CA 61.670 61.670 61.607 0.063 RESID 97 (T): CB 69.620 69.620 69.860 -0.240 RESID 97 (T): H 8.010 8.010 7.812 0.198 RESID 98 (L): N 125.090 125.090 121.053 4.037 RESID 98 (L): HA 4.240 4.240 4.824 -0.584 RESID 98 (L): C 176.990 176.990 175.559 1.431 RESID 98 (L): CA 55.040 55.040 53.178 1.862 RESID 98 (L): CB 42.270 42.270 43.791 -1.521 RESID 98 (L): H 8.120 8.120 8.050 0.070 RESID 99 (E): N 122.400 122.400 119.339 3.061 RESID 99 (E): HA 4.150 4.150 4.121 0.029 RESID 99 (E): C 175.280 175.280 176.195 -0.915 RESID 99 (E): CA 56.480 56.480 56.801 -0.321 RESID 99 (E): CB 29.900 29.900 29.167 0.733 RESID 99 (E): H 8.240 8.240 8.386 -0.146 N HA C CA CB H RESID 7 (D): 1.094 0.151 0.711 -1.387 -1.186 -0.099 RESID 8 (P): ----- -0.082 -0.215 -0.747 -0.093 ----- RESID 9 (F): 5.409 -0.284 0.437 0.075 0.470 0.622 RESID 10 (T): -0.696 -0.234 0.707 1.074 1.409 0.671 RESID 11 (E): 0.121 -0.078 0.692 0.312 1.355 -0.051 RESID 12 (S): -4.004 -0.400 0.609 0.924 -0.005 -0.156 RESID 13 (L): -4.445 -0.387 0.437 0.743 -0.780 -0.681 RESID 14 (K): -3.509 -0.210 0.566 0.634 1.217 -0.596 RESID 15 (E): 0.530 -0.255 0.507 0.881 ----- 0.498 RESID 16 (I): -5.391 -0.129 -0.533 -0.327 0.906 -0.587 RESID 17 (E): -1.998 -0.078 -0.507 -1.236 ----- -0.598 RESID 18 (T): 3.340 -0.264 0.947 0.478 0.017 0.626 RESID 19 (R): 0.382 0.127 ----- -1.610 0.212 -0.083 RESID 20 (P): ----- -0.163 0.596 0.501 -0.352 ----- RESID 21 (G): -2.030 ----- -0.941 -0.122 ----- 0.154 RESID 22 (S): -4.352 -0.291 0.347 -0.037 2.102 -0.339 RESID 23 (I): 1.312 0.051 1.260 -1.001 -2.180 0.392 RESID 24 (V): -2.142 -0.007 -0.709 0.128 -0.794 -0.123 RESID 25 (R): -3.219 0.337 0.877 -0.760 0.797 -0.410 RESID 26 (G): -1.452 ----- -0.806 0.285 ----- 0.380 RESID 27 (V): -0.672 0.310 1.281 -0.996 -0.056 -0.054 RESID 28 (V): -2.484 -0.289 -0.100 1.183 2.147 0.673 RESID 29 (V): 0.792 0.113 0.013 -0.701 1.738 1.032 RESID 30 (A): -0.777 -0.160 -0.494 0.433 0.010 0.162 RESID 31 (I): -1.626 -0.073 -0.991 1.660 3.103 0.005 RESID 32 (D): -0.577 0.165 -1.912 -1.879 0.661 0.590 RESID 33 (K): 0.309 -0.445 -0.564 0.318 -1.977 0.050 RESID 34 (D): -1.867 -0.135 0.496 0.466 0.095 0.199 RESID 35 (V): 6.425 0.312 -1.407 0.702 2.021 0.733 RESID 36 (V): 7.684 -0.203 -0.295 -0.165 -2.537 0.253 RESID 37 (L): 0.573 -0.071 1.004 -0.676 -0.758 -0.126 RESID 38 (V): -0.308 0.098 0.327 0.130 -0.169 0.587 RESID 39 (D): 0.725 -0.108 0.036 0.068 -1.412 0.575 RESID 40 (A): 2.547 0.126 -0.482 -1.155 -0.141 0.763 RESID 41 (G): 0.328 ----- 0.530 0.628 ----- 0.255 RESID 42 (L): 1.618 -0.427 1.606 0.478 -1.601 -0.206 RESID 43 (K): 0.769 -0.418 -0.830 1.378 -1.037 0.027 RESID 44 (S): -6.384 -0.027 -0.328 -1.546 1.277 -0.479 RESID 45 (E): -2.979 0.209 -0.082 0.186 -0.384 0.202 RESID 46 (S): -0.437 0.096 -2.495 -0.405 0.506 0.368 RESID 47 (A): -1.665 0.400 -0.514 -0.938 0.170 -0.103 RESID 48 (I): 1.584 0.163 -0.332 0.064 -0.574 0.570 RESID 49 (P): ----- -0.114 0.105 1.250 0.738 ----- RESID 50 (A): -2.588 -0.151 -0.113 -0.683 -0.641 -0.100 RESID 51 (E): -2.000 -0.246 0.140 0.216 -0.093 -0.213 RESID 52 (Q): -1.033 -0.269 -1.586 -0.204 -1.232 -0.480 RESID 53 (F): -0.577 0.280 -2.536 -2.571 1.145 0.693 RESID 54 (K): 0.673 0.457 1.110 -0.447 1.255 -1.146 RESID 55 (N): 3.105 -0.235 0.736 -0.797 -1.844 0.702 RESID 56 (A): -1.733 -0.005 0.178 0.020 -0.337 -0.331 RESID 57 (Q): -2.155 0.109 -0.942 -0.041 0.334 -0.488 RESID 58 (G): 0.225 ----- 0.751 0.371 ----- 0.136 RESID 59 (E): 0.527 -0.160 -0.038 -0.207 0.282 -0.417 RESID 60 (L): -3.184 0.030 0.192 -0.841 0.483 -0.063 RESID 61 (E): 0.393 0.240 -0.832 -1.982 0.395 -0.014 RESID 62 (I): -0.051 0.055 -1.761 -0.304 1.353 -0.583 RESID 63 (Q): -0.020 -0.070 1.243 -1.085 -0.252 0.200 RESID 64 (V): -0.167 -0.577 0.464 1.474 -0.295 0.009 RESID 65 (G): 0.305 ----- 0.356 -0.175 ----- 0.004 RESID 66 (D): -1.595 -0.386 0.140 1.405 -2.035 -0.085 RESID 67 (E): -2.761 0.716 0.668 -2.177 1.189 -0.286 RESID 68 (V): -3.543 -0.011 -0.594 0.092 1.099 0.711 RESID 69 (D): 2.895 0.266 0.214 0.893 -0.130 -0.026 RESID 70 (V): -2.314 -0.111 -1.035 -0.697 -0.294 0.109 RESID 71 (A): -1.865 0.213 0.660 -0.634 0.023 -0.120 RESID 72 (L): -0.395 0.077 ----- -0.704 0.107 -0.238 RESID 73 (D): 0.541 -0.052 0.065 -0.589 ----- 0.891 RESID 74 (A): -0.566 -0.321 0.152 0.955 -0.680 -0.235 RESID 75 (V): -1.508 -0.462 0.270 1.429 -0.098 -0.192 RESID 76 (E): 3.102 -0.065 0.922 -0.406 0.131 -0.057 RESID 77 (D): 3.073 -0.275 1.094 1.458 -0.800 -0.032 RESID 78 (G): 0.946 ----- 1.040 0.505 ----- -0.220 RESID 79 (F): -2.781 -0.152 0.724 -0.198 -1.834 0.023 RESID 80 (G): -1.607 ----- 0.015 0.458 ----- -0.499 RESID 81 (E): -1.121 -0.185 1.043 0.377 -0.015 -0.339 RESID 82 (T): 4.017 -0.360 0.502 1.052 -0.381 0.047 RESID 83 (L): 0.204 -0.208 0.433 0.601 -0.814 -0.377 RESID 84 (L): 0.707 -0.495 ----- 0.666 ----- -0.399 RESID 85 (S): 1.363 -0.408 ----- 1.199 -2.344 0.536 RESID 87 (E): 1.570 0.116 ----- ----- ----- -0.222 RESID 88 (K): 1.387 -0.124 -0.955 ----- ----- 0.387 RESID 89 (A): 1.327 -0.188 0.855 0.489 -0.606 0.531 RESID 90 (K): -3.987 -0.131 0.386 0.007 -0.588 -0.582 RESID 91 (R): 2.486 -0.541 ----- 1.326 -1.125 -0.232 RESID 92 (H): ----- -0.368 ----- 1.464 0.542 ----- RESID 93 (E): 2.591 -0.178 0.740 0.346 1.043 -0.508 RESID 94 (A): 2.171 0.150 0.334 -0.208 1.093 0.034 RESID 95 (W): -4.075 -0.259 0.489 -0.097 -1.804 -0.057 RESID 96 (I): 1.708 -0.386 0.405 -0.962 0.337 -0.749 RESID 97 (T): 1.775 -0.509 1.062 0.063 -0.240 0.198 RESID 98 (L): 4.037 -0.584 1.431 1.862 -1.521 0.070 RESID 99 (E): 3.061 0.029 -0.915 -0.321 0.733 -0.146 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 89 Average Difference: 0.191 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 100 Average Difference: 0.107 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 86 Average Difference: -0.092 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 91 Average Difference: -0.015 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 80 Average Difference: 0.046 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 89 Average Difference: -0.020 +/- 0.429 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 122.552 -3.142 RESID 6 (I): HA 4.100 4.100 4.119 -0.019 RESID 6 (I): C 175.700 175.700 174.898 0.802 RESID 6 (I): CA 60.890 60.890 61.512 -0.622 RESID 6 (I): CB 39.080 39.080 38.373 0.707 RESID 6 (I): H 8.360 8.360 8.203 0.157 RESID 7 (D): N 126.100 126.100 126.895 -0.795 RESID 7 (D): HA 4.800 4.800 4.797 0.003 RESID 7 (D): C 174.610 174.610 174.830 -0.220 RESID 7 (D): CA 51.910 51.910 52.564 -0.654 RESID 7 (D): CB 41.240 41.240 42.561 -1.321 RESID 7 (D): H 8.420 8.420 8.314 0.106 RESID 8 (P): HA 4.240 4.240 4.436 -0.196 RESID 8 (P): C 177.110 177.110 177.034 0.076 RESID 8 (P): CA 63.540 63.540 64.062 -0.522 RESID 8 (P): CB 31.880 31.880 32.064 -0.184 RESID 9 (F): N 119.020 119.020 113.243 5.777 RESID 9 (F): HA 4.490 4.490 4.902 -0.412 RESID 9 (F): C 176.380 176.380 174.237 2.143 RESID 9 (F): CA 58.320 58.320 56.838 1.482 RESID 9 (F): CB 38.770 38.770 38.954 -0.184 RESID 9 (F): H 8.210 8.210 7.333 0.877 RESID 10 (T): N 115.230 115.230 112.913 2.317 RESID 10 (T): HA 4.110 4.110 4.397 -0.287 RESID 10 (T): C 174.660 174.660 174.292 0.368 RESID 10 (T): CA 62.490 62.490 61.032 1.458 RESID 10 (T): CB 69.550 69.550 69.104 0.446 RESID 10 (T): H 7.740 7.740 7.840 -0.100 RESID 11 (E): N 122.990 122.990 120.570 2.420 RESID 11 (E): HA 4.120 4.120 4.524 -0.404 RESID 11 (E): C 176.620 176.620 176.791 -0.171 RESID 11 (E): CA 56.920 56.920 55.620 1.300 RESID 11 (E): CB 29.900 29.900 30.546 -0.646 RESID 11 (E): H 8.170 8.170 7.873 0.297 RESID 12 (S): N 116.410 116.410 118.988 -2.578 RESID 12 (S): HA 4.290 4.290 4.553 -0.263 RESID 12 (S): C 174.570 174.570 173.577 0.993 RESID 12 (S): CA 58.540 58.540 57.138 1.402 RESID 12 (S): CB 63.460 63.460 63.162 0.298 RESID 12 (S): H 8.150 8.150 8.586 -0.436 RESID 13 (L): N 123.780 123.780 125.945 -2.165 RESID 13 (L): HA 4.210 4.210 4.262 -0.052 RESID 13 (L): C 177.370 177.370 176.482 0.888 RESID 13 (L): CA 55.240 55.240 55.356 -0.116 RESID 13 (L): CB 42.060 42.060 42.194 -0.134 RESID 13 (L): H 8.050 8.050 8.220 -0.170 RESID 14 (K): N 121.430 121.430 123.509 -2.079 RESID 14 (K): HA 4.160 4.160 4.444 -0.284 RESID 14 (K): C 176.560 176.560 175.784 0.776 RESID 14 (K): CA 56.340 56.340 55.917 0.423 RESID 14 (K): CB 32.950 32.950 32.629 0.321 RESID 14 (K): H 8.030 8.030 8.709 -0.679 RESID 15 (E): N 121.690 121.690 121.429 0.261 RESID 15 (E): HA 4.160 4.160 4.419 -0.259 RESID 15 (E): C 176.410 176.410 175.963 0.447 RESID 15 (E): CA 56.530 56.530 56.339 0.191 RESID 15 (E): H 8.230 8.230 7.935 0.295 RESID 16 (I): N 121.200 121.200 121.067 0.133 RESID 16 (I): HA 4.020 4.020 4.296 -0.276 RESID 16 (I): C 176.160 176.160 175.840 0.320 RESID 16 (I): CA 61.130 61.130 61.538 -0.408 RESID 16 (I): CB 38.830 38.830 38.731 0.099 RESID 16 (I): H 8.010 8.010 8.443 -0.433 RESID 17 (E): N 124.670 124.670 127.231 -2.561 RESID 17 (E): HA 4.240 4.240 4.498 -0.258 RESID 17 (E): C 176.310 176.310 175.491 0.819 RESID 17 (E): CA 56.410 56.410 55.509 0.901 RESID 17 (E): H 8.340 8.340 8.747 -0.407 RESID 18 (T): N 116.050 116.050 114.424 1.626 RESID 18 (T): HA 4.200 4.200 4.420 -0.220 RESID 18 (T): C 174.110 174.110 174.098 0.012 RESID 18 (T): CA 61.570 61.570 61.918 -0.348 RESID 18 (T): CB 69.720 69.720 69.733 -0.013 RESID 18 (T): H 8.090 8.090 7.781 0.309 RESID 19 (R): N 124.910 124.910 121.398 3.512 RESID 19 (R): HA 4.530 4.530 4.707 -0.177 RESID 19 (R): CA 53.920 53.920 53.684 0.236 RESID 19 (R): CB 30.080 30.080 30.025 0.055 RESID 19 (R): H 8.350 8.350 8.242 0.108 RESID 20 (P): HA 4.320 4.320 4.486 -0.166 RESID 20 (P): C 177.240 177.240 176.029 1.211 RESID 20 (P): CA 63.420 63.420 63.142 0.279 RESID 20 (P): CB 31.980 31.980 32.243 -0.263 RESID 21 (G): N 109.690 109.690 111.727 -2.037 RESID 21 (G): C 173.990 173.990 174.115 -0.125 RESID 21 (G): CA 45.090 45.090 45.573 -0.483 RESID 21 (G): H 8.460 8.460 8.712 -0.252 RESID 22 (S): N 115.170 115.170 117.634 -2.464 RESID 22 (S): HA 4.380 4.380 4.765 -0.385 RESID 22 (S): C 173.110 173.110 172.979 0.131 RESID 22 (S): CA 58.540 58.540 58.280 0.260 RESID 22 (S): CB 64.060 64.060 63.193 0.867 RESID 22 (S): H 8.100 8.100 8.452 -0.352 RESID 23 (I): N 122.590 122.590 122.434 0.156 RESID 23 (I): HA 4.680 4.680 4.258 0.422 RESID 23 (I): C 175.990 175.990 174.812 1.178 RESID 23 (I): CA 59.670 59.670 60.616 -0.946 RESID 23 (I): CB 39.190 39.190 40.267 -1.077 RESID 23 (I): H 7.970 7.970 7.950 0.020 RESID 24 (V): N 123.620 123.620 126.841 -3.221 RESID 24 (V): HA 4.440 4.440 4.463 -0.023 RESID 24 (V): C 173.350 173.350 173.630 -0.280 RESID 24 (V): CA 59.600 59.600 59.102 0.498 RESID 24 (V): CB 35.020 35.020 35.949 -0.929 RESID 24 (V): H 8.940 8.940 8.875 0.065 RESID 25 (R): N 123.390 123.390 127.861 -4.471 RESID 25 (R): HA 5.020 5.020 4.508 0.512 RESID 25 (R): C 176.170 176.170 175.564 0.606 RESID 25 (R): CA 54.370 54.370 55.314 -0.944 RESID 25 (R): CB 30.720 30.720 30.849 -0.129 RESID 25 (R): H 8.190 8.190 8.667 -0.477 RESID 26 (G): N 111.510 111.510 114.397 -2.887 RESID 26 (G): C 171.120 171.120 172.016 -0.896 RESID 26 (G): CA 43.980 43.980 44.275 -0.295 RESID 26 (G): H 8.890 8.890 8.496 0.394 RESID 27 (V): N 117.440 117.440 118.411 -0.971 RESID 27 (V): HA 4.790 4.790 4.304 0.486 RESID 27 (V): C 175.610 175.610 174.592 1.018 RESID 27 (V): CA 59.800 59.800 61.408 -1.608 RESID 27 (V): CB 35.120 35.120 36.123 -1.003 RESID 27 (V): H 7.750 7.750 7.735 0.015 RESID 28 (V): N 126.620 126.620 129.696 -3.076 RESID 28 (V): HA 3.790 3.790 4.108 -0.318 RESID 28 (V): C 176.960 176.960 176.915 0.045 RESID 28 (V): CA 63.950 63.950 64.015 -0.065 RESID 28 (V): CB 31.540 31.540 30.798 0.742 RESID 28 (V): H 8.880 8.880 8.092 0.788 RESID 29 (V): N 126.200 126.200 125.726 0.474 RESID 29 (V): HA 4.310 4.310 4.158 0.152 RESID 29 (V): C 175.550 175.550 175.674 -0.124 RESID 29 (V): CA 62.170 62.170 62.826 -0.656 RESID 29 (V): CB 33.380 33.380 31.620 1.760 RESID 29 (V): H 9.180 9.180 8.332 0.848 RESID 30 (A): N 121.340 121.340 122.185 -0.845 RESID 30 (A): HA 4.320 4.320 4.458 -0.138 RESID 30 (A): C 174.320 174.320 174.777 -0.457 RESID 30 (A): CA 52.550 52.550 52.133 0.417 RESID 30 (A): CB 21.890 21.890 21.775 0.115 RESID 30 (A): H 7.660 7.660 7.510 0.150 RESID 31 (I): N 120.290 120.290 122.586 -2.296 RESID 31 (I): HA 4.270 4.270 4.271 -0.001 RESID 31 (I): C 174.300 174.300 175.475 -1.175 RESID 31 (I): CA 61.590 61.590 59.638 1.952 RESID 31 (I): CB 41.240 41.240 37.483 3.757 RESID 31 (I): H 8.460 8.460 8.446 0.014 RESID 32 (D): N 128.130 128.130 128.801 -0.671 RESID 32 (D): HA 4.720 4.720 4.517 0.203 RESID 32 (D): C 174.710 174.710 176.962 -2.252 RESID 32 (D): CA 52.700 52.700 55.159 -2.459 RESID 32 (D): CB 42.870 42.870 42.137 0.733 RESID 32 (D): H 8.510 8.510 7.807 0.703 RESID 33 (K): N 118.560 118.560 116.990 1.570 RESID 33 (K): HA 3.750 3.750 4.212 -0.462 RESID 33 (K): C 175.870 175.870 176.333 -0.463 RESID 33 (K): CA 58.740 58.740 58.458 0.282 RESID 33 (K): CB 31.000 31.000 33.069 -2.069 RESID 33 (K): H 8.440 8.440 8.452 -0.012 RESID 34 (D): N 116.030 116.030 118.221 -2.191 RESID 34 (D): HA 4.680 4.680 4.826 -0.146 RESID 34 (D): C 176.480 176.480 175.443 1.037 RESID 34 (D): CA 55.130 55.130 54.732 0.398 RESID 34 (D): CB 42.050 42.050 43.370 -1.320 RESID 34 (D): H 8.600 8.600 8.568 0.032 RESID 35 (V): N 120.740 120.740 113.137 7.603 RESID 35 (V): HA 4.560 4.560 5.094 -0.534 RESID 35 (V): C 172.730 172.730 174.235 -1.505 RESID 35 (V): CA 61.160 61.160 59.673 1.487 RESID 35 (V): CB 36.150 36.150 35.002 1.148 RESID 35 (V): H 8.100 8.100 7.437 0.663 RESID 36 (V): N 125.410 125.410 117.550 7.860 RESID 36 (V): HA 4.180 4.180 4.329 -0.149 RESID 36 (V): C 174.080 174.080 174.236 -0.156 RESID 36 (V): CA 61.010 61.010 61.293 -0.283 RESID 36 (V): CB 33.600 33.600 35.695 -2.095 RESID 36 (V): H 9.040 9.040 8.730 0.310 RESID 37 (L): N 127.340 127.340 126.791 0.549 RESID 37 (L): HA 5.070 5.070 4.819 0.251 RESID 37 (L): C 176.570 176.570 175.701 0.869 RESID 37 (L): CA 53.290 53.290 53.999 -0.709 RESID 37 (L): CB 43.090 43.090 43.744 -0.654 RESID 37 (L): H 8.680 8.680 8.955 -0.275 RESID 38 (V): N 123.160 123.160 122.533 0.627 RESID 38 (V): HA 4.650 4.650 4.554 0.096 RESID 38 (V): C 174.400 174.400 173.799 0.601 RESID 38 (V): CA 59.900 59.900 60.649 -0.749 RESID 38 (V): CB 35.480 35.480 35.993 -0.513 RESID 38 (V): H 9.110 9.110 8.142 0.968 RESID 39 (D): N 124.800 124.800 123.986 0.814 RESID 39 (D): HA 4.860 4.860 4.843 0.017 RESID 39 (D): C 175.670 175.670 175.587 0.083 RESID 39 (D): CA 52.670 52.670 52.743 -0.073 RESID 39 (D): CB 41.180 41.180 42.422 -1.242 RESID 39 (D): H 9.130 9.130 8.434 0.696 RESID 40 (A): N 131.900 131.900 127.845 4.055 RESID 40 (A): HA 4.720 4.720 4.503 0.217 RESID 40 (A): C 176.360 176.360 177.339 -0.979 RESID 40 (A): CA 50.270 50.270 51.726 -1.456 RESID 40 (A): CB 19.180 19.180 18.757 0.423 RESID 40 (A): H 9.200 9.200 8.672 0.528 RESID 41 (G): N 106.920 106.920 107.928 -1.008 RESID 41 (G): C 174.910 174.910 173.645 1.265 RESID 41 (G): CA 45.820 45.820 45.002 0.818 RESID 41 (G): H 8.480 8.480 7.993 0.487 RESID 42 (L): N 119.140 119.140 117.316 1.824 RESID 42 (L): HA 4.470 4.470 4.875 -0.405 RESID 42 (L): C 177.120 177.120 175.559 1.561 RESID 42 (L): CA 53.800 53.800 53.258 0.542 RESID 42 (L): CB 41.040 41.040 42.714 -1.674 RESID 42 (L): H 7.530 7.530 7.562 -0.032 RESID 43 (K): N 118.930 118.930 117.949 0.981 RESID 43 (K): HA 3.900 3.900 4.299 -0.399 RESID 43 (K): C 176.330 176.330 176.708 -0.378 RESID 43 (K): CA 58.660 58.660 57.336 1.324 RESID 43 (K): CB 31.770 31.770 32.765 -0.995 RESID 43 (K): H 8.360 8.360 8.398 -0.038 RESID 44 (S): N 110.660 110.660 116.510 -5.850 RESID 44 (S): HA 4.480 4.480 4.506 -0.026 RESID 44 (S): C 173.600 173.600 174.083 -0.483 RESID 44 (S): CA 56.480 56.480 57.340 -0.860 RESID 44 (S): CB 65.010 65.010 63.767 1.243 RESID 44 (S): H 7.410 7.410 7.721 -0.311 RESID 45 (E): N 122.630 122.630 126.711 -4.081 RESID 45 (E): HA 4.290 4.290 4.168 0.122 RESID 45 (E): C 176.430 176.430 176.797 -0.367 RESID 45 (E): CA 57.710 57.710 57.429 0.281 RESID 45 (E): CB 29.650 29.650 29.562 0.088 RESID 45 (E): H 8.820 8.820 8.634 0.186 RESID 46 (S): N 119.370 119.370 121.139 -1.769 RESID 46 (S): HA 4.530 4.530 4.337 0.193 RESID 46 (S): C 172.070 172.070 174.300 -2.230 RESID 46 (S): CA 58.460 58.460 59.386 -0.926 RESID 46 (S): CB 64.560 64.560 63.534 1.026 RESID 46 (S): H 9.000 9.000 8.096 0.904 RESID 47 (A): N 128.620 128.620 130.396 -1.776 RESID 47 (A): HA 4.820 4.820 4.346 0.474 RESID 47 (A): C 176.140 176.140 176.593 -0.453 RESID 47 (A): CA 50.890 50.890 52.070 -1.180 RESID 47 (A): CB 19.560 19.560 19.553 0.007 RESID 47 (A): H 8.530 8.530 8.547 -0.017 RESID 48 (I): N 125.700 125.700 123.877 1.823 RESID 48 (I): HA 4.650 4.650 4.554 0.096 RESID 48 (I): C 173.370 173.370 173.799 -0.429 RESID 48 (I): CA 57.400 57.400 57.486 -0.085 RESID 48 (I): CB 40.920 40.920 41.654 -0.734 RESID 48 (I): H 9.180 9.180 8.429 0.751 RESID 49 (P): HA 4.450 4.450 4.631 -0.181 RESID 49 (P): C 177.590 177.590 177.554 0.036 RESID 49 (P): CA 63.860 63.860 62.673 1.187 RESID 49 (P): CB 32.540 32.540 31.982 0.558 RESID 50 (A): N 125.830 125.830 127.899 -2.069 RESID 50 (A): HA 3.970 3.970 4.248 -0.278 RESID 50 (A): C 178.890 178.890 179.120 -0.230 RESID 50 (A): CA 54.790 54.790 55.331 -0.541 RESID 50 (A): CB 17.960 17.960 18.606 -0.646 RESID 50 (A): H 8.240 8.240 8.299 -0.059 RESID 51 (E): N 115.100 115.100 116.421 -1.321 RESID 51 (E): HA 3.690 3.690 3.971 -0.281 RESID 51 (E): C 177.810 177.810 177.592 0.218 RESID 51 (E): CA 59.070 59.070 58.850 0.220 RESID 51 (E): CB 29.000 29.000 29.287 -0.287 RESID 51 (E): H 8.570 8.570 8.806 -0.236 RESID 52 (Q): N 115.730 115.730 116.094 -0.364 RESID 52 (Q): HA 3.880 3.880 4.184 -0.304 RESID 52 (Q): C 175.860 175.860 177.670 -1.810 RESID 52 (Q): CA 57.540 57.540 57.541 -0.001 RESID 52 (Q): CB 27.890 27.890 29.297 -1.407 RESID 52 (Q): H 7.450 7.450 7.893 -0.443 RESID 53 (F): N 115.730 115.730 116.421 -0.691 RESID 53 (F): HA 4.680 4.680 4.375 0.305 RESID 53 (F): C 174.660 174.660 176.970 -2.310 RESID 53 (F): CA 56.770 56.770 60.051 -3.281 RESID 53 (F): CB 40.270 40.270 39.285 0.985 RESID 53 (F): H 7.850 7.850 7.242 0.608 RESID 54 (K): N 119.700 119.700 118.685 1.015 RESID 54 (K): HA 4.690 4.690 4.321 0.369 RESID 54 (K): C 176.780 176.780 175.724 1.056 RESID 54 (K): CA 56.030 56.030 56.377 -0.347 RESID 54 (K): CB 34.870 34.870 33.554 1.316 RESID 54 (K): H 7.010 7.010 8.204 -1.194 RESID 55 (N): N 120.160 120.160 116.362 3.798 RESID 55 (N): HA 4.660 4.660 4.864 -0.204 RESID 55 (N): C 177.610 177.610 176.785 0.825 RESID 55 (N): CA 50.740 50.740 52.009 -1.269 RESID 55 (N): CB 38.610 38.610 40.217 -1.607 RESID 55 (N): H 8.540 8.540 7.965 0.575 RESID 56 (A): N 120.710 120.710 121.012 -0.302 RESID 56 (A): HA 4.040 4.040 4.115 -0.075 RESID 56 (A): C 178.550 178.550 178.840 -0.290 RESID 56 (A): CA 54.550 54.550 54.728 -0.179 RESID 56 (A): CB 18.030 18.030 18.703 -0.673 RESID 56 (A): H 8.430 8.430 8.637 -0.207 RESID 57 (Q): N 114.930 114.930 117.481 -2.551 RESID 57 (Q): HA 4.310 4.310 4.233 0.077 RESID 57 (Q): C 176.090 176.090 176.626 -0.536 RESID 57 (Q): CA 55.810 55.810 56.173 -0.363 RESID 57 (Q): CB 28.660 28.660 28.742 -0.082 RESID 57 (Q): H 7.590 7.590 8.095 -0.505 RESID 58 (G): N 107.910 107.910 106.804 1.106 RESID 58 (G): C 173.640 173.640 173.420 0.220 RESID 58 (G): CA 45.400 45.400 44.727 0.673 RESID 58 (G): H 8.160 8.160 7.716 0.444 RESID 59 (E): N 119.720 119.720 119.084 0.636 RESID 59 (E): HA 4.340 4.340 4.500 -0.160 RESID 59 (E): C 175.790 175.790 175.614 0.176 RESID 59 (E): CA 54.330 54.330 54.657 -0.327 RESID 59 (E): CB 30.790 30.790 32.413 -1.623 RESID 59 (E): H 7.720 7.720 7.937 -0.217 RESID 60 (L): N 123.030 123.030 126.992 -3.962 RESID 60 (L): HA 4.300 4.300 4.233 0.067 RESID 60 (L): C 177.670 177.670 177.681 -0.011 RESID 60 (L): CA 55.000 55.000 56.137 -1.137 RESID 60 (L): CB 43.000 43.000 42.133 0.867 RESID 60 (L): H 8.710 8.710 8.793 -0.083 RESID 61 (E): N 123.570 123.570 123.709 -0.139 RESID 61 (E): HA 4.380 4.380 4.112 0.268 RESID 61 (E): C 175.390 175.390 176.177 -0.787 RESID 61 (E): CA 55.860 55.860 58.063 -2.203 RESID 61 (E): CB 30.200 30.200 29.811 0.389 RESID 61 (E): H 8.800 8.800 8.655 0.145 RESID 62 (I): N 113.670 113.670 113.229 0.441 RESID 62 (I): HA 4.430 4.430 4.782 -0.352 RESID 62 (I): C 172.590 172.590 174.448 -1.858 RESID 62 (I): CA 58.980 58.980 59.239 -0.259 RESID 62 (I): CB 41.870 41.870 41.564 0.306 RESID 62 (I): H 6.790 6.790 7.449 -0.659 RESID 63 (Q): N 119.490 119.490 119.294 0.196 RESID 63 (Q): HA 4.380 4.380 4.509 -0.129 RESID 63 (Q): C 175.070 175.070 174.102 0.968 RESID 63 (Q): CA 53.230 53.230 54.174 -0.944 RESID 63 (Q): CB 32.650 32.650 32.931 -0.281 RESID 63 (Q): H 8.380 8.380 8.389 -0.009 RESID 64 (V): N 120.770 120.770 120.116 0.654 RESID 64 (V): HA 3.090 3.090 3.311 -0.221 RESID 64 (V): C 177.130 177.130 177.106 0.024 RESID 64 (V): CA 65.610 65.610 65.114 0.496 RESID 64 (V): CB 31.120 31.120 30.776 0.344 RESID 64 (V): H 8.370 8.370 8.547 -0.177 RESID 65 (G): N 116.720 116.720 116.069 0.651 RESID 65 (G): C 174.150 174.150 174.332 -0.182 RESID 65 (G): CA 44.410 44.410 44.662 -0.252 RESID 65 (G): H 8.870 8.870 8.687 0.183 RESID 66 (D): N 121.340 121.340 124.249 -2.909 RESID 66 (D): HA 4.490 4.490 4.634 -0.144 RESID 66 (D): C 175.190 175.190 175.777 -0.587 RESID 66 (D): CA 54.780 54.780 53.966 0.814 RESID 66 (D): CB 40.930 40.930 40.782 0.148 RESID 66 (D): H 7.810 7.810 8.263 -0.453 RESID 67 (E): N 119.480 119.480 124.242 -4.762 RESID 67 (E): HA 5.140 5.140 4.197 0.943 RESID 67 (E): C 176.490 176.490 175.497 0.993 RESID 67 (E): CA 54.950 54.950 57.249 -2.299 RESID 67 (E): CB 31.210 31.210 29.905 1.305 RESID 67 (E): H 8.320 8.320 8.604 -0.284 RESID 68 (V): N 116.520 116.520 119.624 -3.104 RESID 68 (V): HA 4.510 4.510 4.538 -0.028 RESID 68 (V): C 173.620 173.620 174.222 -0.602 RESID 68 (V): CA 58.880 58.880 58.912 -0.032 RESID 68 (V): CB 35.940 35.940 35.136 0.804 RESID 68 (V): H 8.690 8.690 7.871 0.819 RESID 69 (D): N 122.790 122.790 119.643 3.147 RESID 69 (D): HA 5.130 5.130 4.918 0.212 RESID 69 (D): C 175.910 175.910 175.765 0.145 RESID 69 (D): CA 53.870 53.870 53.097 0.773 RESID 69 (D): CB 41.640 41.640 42.291 -0.651 RESID 69 (D): H 8.280 8.280 8.386 -0.106 RESID 70 (V): N 120.490 120.490 122.491 -2.001 RESID 70 (V): HA 4.280 4.280 4.343 -0.063 RESID 70 (V): C 173.530 173.530 175.253 -1.723 RESID 70 (V): CA 60.120 60.120 60.936 -0.816 RESID 70 (V): CB 34.830 34.830 34.680 0.150 RESID 70 (V): H 9.090 9.090 8.622 0.468 RESID 71 (A): N 127.580 127.580 129.474 -1.894 RESID 71 (A): HA 4.660 4.660 4.279 0.381 RESID 71 (A): C 177.380 177.380 177.195 0.185 RESID 71 (A): CA 50.930 50.930 51.456 -0.526 RESID 71 (A): CB 18.800 18.800 18.990 -0.190 RESID 71 (A): H 8.460 8.460 8.415 0.045 RESID 72 (L): N 124.200 124.200 125.219 -1.019 RESID 72 (L): HA 4.230 4.230 4.190 0.040 RESID 72 (L): CA 55.090 55.090 56.161 -1.071 RESID 72 (L): CB 42.450 42.450 42.948 -0.498 RESID 72 (L): H 8.390 8.390 8.183 0.207 RESID 73 (D): N 119.980 119.980 125.694 -5.714 RESID 73 (D): HA 4.450 4.450 4.813 -0.363 RESID 73 (D): C 175.910 175.910 175.152 0.758 RESID 73 (D): CA 54.480 54.480 53.358 1.123 RESID 73 (D): H 8.440 8.440 8.309 0.131 RESID 74 (A): N 122.830 122.830 124.151 -1.321 RESID 74 (A): HA 4.240 4.240 4.721 -0.481 RESID 74 (A): C 177.690 177.690 176.870 0.820 RESID 74 (A): CA 52.360 52.360 51.583 0.777 RESID 74 (A): CB 19.330 19.330 19.643 -0.313 RESID 74 (A): H 7.920 7.920 8.361 -0.441 RESID 75 (V): N 118.360 118.360 120.628 -2.268 RESID 75 (V): HA 3.970 3.970 4.554 -0.584 RESID 75 (V): C 176.370 176.370 175.119 1.251 RESID 75 (V): CA 62.260 62.260 61.264 0.996 RESID 75 (V): CB 32.770 32.770 32.772 -0.002 RESID 75 (V): H 7.840 7.840 8.605 -0.765 RESID 76 (E): N 123.790 123.790 120.535 3.255 RESID 76 (E): HA 4.150 4.150 4.763 -0.613 RESID 76 (E): C 176.320 176.320 175.041 1.279 RESID 76 (E): CA 56.600 56.600 55.706 0.894 RESID 76 (E): CB 30.150 30.150 31.813 -1.663 RESID 76 (E): H 8.380 8.380 8.697 -0.317 RESID 77 (D): N 121.320 121.320 119.451 1.869 RESID 77 (D): HA 4.450 4.450 4.910 -0.460 RESID 77 (D): C 176.740 176.740 175.911 0.829 RESID 77 (D): CA 54.530 54.530 53.271 1.259 RESID 77 (D): CB 41.230 41.230 42.083 -0.853 RESID 77 (D): H 8.270 8.270 8.447 -0.177 RESID 78 (G): N 108.570 108.570 107.903 0.667 RESID 78 (G): C 174.350 174.350 173.452 0.898 RESID 78 (G): CA 45.390 45.390 44.912 0.478 RESID 78 (G): H 8.180 8.180 8.339 -0.159 RESID 79 (F): N 119.990 119.990 118.150 1.840 RESID 79 (F): HA 4.510 4.510 4.776 -0.266 RESID 79 (F): C 176.430 176.430 175.614 0.816 RESID 79 (F): CA 58.150 58.150 56.878 1.272 RESID 79 (F): CB 39.300 39.300 39.851 -0.551 RESID 79 (F): H 8.090 8.090 7.663 0.427 RESID 80 (G): N 110.050 110.050 112.910 -2.860 RESID 80 (G): C 174.200 174.200 173.839 0.361 RESID 80 (G): CA 45.390 45.390 45.324 0.066 RESID 80 (G): H 8.320 8.320 8.665 -0.345 RESID 81 (E): N 120.580 120.580 121.687 -1.107 RESID 81 (E): HA 4.240 4.240 4.678 -0.438 RESID 81 (E): C 176.940 176.940 175.980 0.960 RESID 81 (E): CA 56.710 56.710 55.727 0.983 RESID 81 (E): CB 30.200 30.200 30.633 -0.432 RESID 81 (E): H 8.180 8.180 8.455 -0.275 RESID 82 (T): N 114.960 114.960 114.584 0.376 RESID 82 (T): HA 4.230 4.230 4.731 -0.501 RESID 82 (T): C 174.810 174.810 173.275 1.535 RESID 82 (T): CA 62.230 62.230 61.421 0.809 RESID 82 (T): CB 69.830 69.830 70.066 -0.236 RESID 82 (T): H 8.180 8.180 8.405 -0.225 RESID 83 (L): N 123.940 123.940 122.123 1.817 RESID 83 (L): HA 4.200 4.200 4.547 -0.347 RESID 83 (L): C 177.640 177.640 174.404 3.236 RESID 83 (L): CA 55.940 55.940 55.031 0.909 RESID 83 (L): CB 42.060 42.060 43.307 -1.247 RESID 83 (L): H 8.170 8.170 8.574 -0.404 RESID 84 (L): N 121.100 121.100 125.330 -4.230 RESID 84 (L): HA 4.230 4.230 5.053 -0.823 RESID 84 (L): CA 55.800 55.800 54.105 1.695 RESID 84 (L): H 8.090 8.090 8.639 -0.549 RESID 85 (S): N 116.980 116.980 113.733 3.247 RESID 85 (S): HA 4.310 4.310 4.653 -0.343 RESID 85 (S): CA 58.740 58.740 57.741 0.999 RESID 85 (S): CB 63.630 63.630 64.378 -0.748 RESID 85 (S): H 8.260 8.260 8.211 0.049 RESID 87 (E): N 120.310 120.310 119.014 1.296 RESID 87 (E): HA 4.170 4.170 4.174 -0.004 RESID 87 (E): H 8.120 8.120 7.964 0.156 RESID 88 (K): N 120.780 120.780 117.304 3.476 RESID 88 (K): HA 4.040 4.040 4.169 -0.129 RESID 88 (K): C 175.640 175.640 176.821 -1.181 RESID 88 (K): H 8.080 8.080 7.577 0.503 RESID 89 (A): N 124.250 124.250 122.677 1.573 RESID 89 (A): HA 4.150 4.150 4.317 -0.167 RESID 89 (A): C 178.150 178.150 176.552 1.598 RESID 89 (A): CA 52.860 52.860 52.226 0.634 RESID 89 (A): CB 18.950 18.950 19.480 -0.530 RESID 89 (A): H 8.310 8.310 7.610 0.700 RESID 90 (K): N 119.430 119.430 121.708 -2.278 RESID 90 (K): HA 4.110 4.110 4.517 -0.407 RESID 90 (K): C 176.890 176.890 176.280 0.610 RESID 90 (K): CA 56.630 56.630 55.214 1.416 RESID 90 (K): CB 32.690 32.690 32.735 -0.045 RESID 90 (K): H 7.940 7.940 8.268 -0.328 RESID 91 (R): N 121.080 121.080 125.348 -4.268 RESID 91 (R): HA 4.130 4.130 4.073 0.057 RESID 91 (R): CA 56.510 56.510 56.516 -0.006 RESID 91 (R): CB 30.450 30.450 29.744 0.706 RESID 91 (R): H 8.050 8.050 8.588 -0.538 RESID 92 (H): HA 4.390 4.390 4.372 0.018 RESID 92 (H): CA 56.660 56.660 58.081 -1.421 RESID 92 (H): CB 30.480 30.480 30.035 0.445 RESID 93 (E): N 121.620 121.620 115.508 6.112 RESID 93 (E): HA 4.030 4.030 4.572 -0.542 RESID 93 (E): C 176.200 176.200 175.156 1.044 RESID 93 (E): CA 56.510 56.510 55.448 1.062 RESID 93 (E): CB 30.100 30.100 32.204 -2.104 RESID 93 (E): H 8.220 8.220 7.944 0.276 RESID 94 (A): N 123.790 123.790 122.466 1.324 RESID 94 (A): HA 4.130 4.130 4.633 -0.503 RESID 94 (A): C 177.380 177.380 176.690 0.690 RESID 94 (A): CA 52.680 52.680 51.952 0.729 RESID 94 (A): CB 18.900 18.900 20.191 -1.291 RESID 94 (A): H 8.170 8.170 8.506 -0.336 RESID 95 (W): N 119.340 119.340 118.722 0.618 RESID 95 (W): HA 4.550 4.550 4.461 0.089 RESID 95 (W): C 176.030 176.030 175.251 0.779 RESID 95 (W): CA 57.140 57.140 58.175 -1.035 RESID 95 (W): CB 29.200 29.200 27.720 1.480 RESID 95 (W): H 7.860 7.860 8.098 -0.238 RESID 96 (I): N 121.800 121.800 116.500 5.300 RESID 96 (I): HA 3.980 3.980 3.801 0.179 RESID 96 (I): C 175.910 175.910 175.854 0.056 RESID 96 (I): CA 61.100 61.100 62.278 -1.178 RESID 96 (I): CB 38.730 38.730 36.374 2.356 RESID 96 (I): H 7.710 7.710 7.901 -0.191 RESID 97 (T): N 118.290 118.290 114.517 3.773 RESID 97 (T): HA 4.190 4.190 4.539 -0.349 RESID 97 (T): C 174.030 174.030 173.105 0.925 RESID 97 (T): CA 61.670 61.670 61.589 0.081 RESID 97 (T): CB 69.620 69.620 70.307 -0.687 RESID 97 (T): H 8.010 8.010 7.530 0.480 RESID 98 (L): N 125.090 125.090 119.913 5.177 RESID 98 (L): HA 4.240 4.240 4.881 -0.641 RESID 98 (L): C 176.990 176.990 176.137 0.853 RESID 98 (L): CA 55.040 55.040 54.788 0.252 RESID 98 (L): CB 42.270 42.270 43.365 -1.095 RESID 98 (L): H 8.120 8.120 8.526 -0.406 RESID 99 (E): N 122.400 122.400 118.252 4.148 RESID 99 (E): HA 4.150 4.150 4.522 -0.372 RESID 99 (E): C 175.280 175.280 175.321 -0.041 RESID 99 (E): CA 56.480 56.480 55.627 0.853 RESID 99 (E): CB 29.900 29.900 30.682 -0.782 RESID 99 (E): H 8.240 8.240 7.879 0.361 N HA C CA CB H RESID 7 (D): -0.795 0.003 -0.220 -0.654 -1.321 0.106 RESID 8 (P): ----- -0.196 0.076 -0.522 -0.184 ----- RESID 9 (F): 5.777 -0.412 2.143 1.482 -0.184 0.877 RESID 10 (T): 2.317 -0.287 0.368 1.458 0.446 -0.100 RESID 11 (E): 2.420 -0.404 -0.171 1.300 -0.646 0.297 RESID 12 (S): -2.578 -0.263 0.993 1.402 0.298 -0.436 RESID 13 (L): -2.165 -0.052 0.888 -0.116 -0.134 -0.170 RESID 14 (K): -2.079 -0.284 0.776 0.423 0.321 -0.679 RESID 15 (E): 0.261 -0.259 0.447 0.191 ----- 0.295 RESID 16 (I): 0.133 -0.276 0.320 -0.408 0.099 -0.433 RESID 17 (E): -2.561 -0.258 0.819 0.901 ----- -0.407 RESID 18 (T): 1.626 -0.220 0.012 -0.348 -0.013 0.309 RESID 19 (R): 3.512 -0.177 ----- 0.236 0.055 0.108 RESID 20 (P): ----- -0.166 1.211 0.279 -0.263 ----- RESID 21 (G): -2.037 ----- -0.125 -0.483 ----- -0.252 RESID 22 (S): -2.464 -0.385 0.131 0.260 0.867 -0.352 RESID 23 (I): 0.156 0.422 1.178 -0.946 -1.077 0.020 RESID 24 (V): -3.221 -0.023 -0.280 0.498 -0.929 0.065 RESID 25 (R): -4.471 0.512 0.606 -0.944 -0.129 -0.477 RESID 26 (G): -2.887 ----- -0.896 -0.295 ----- 0.394 RESID 27 (V): -0.971 0.486 1.018 -1.608 -1.003 0.015 RESID 28 (V): -3.076 -0.318 0.045 -0.065 0.742 0.788 RESID 29 (V): 0.474 0.152 -0.124 -0.656 1.760 0.848 RESID 30 (A): -0.845 -0.138 -0.457 0.417 0.115 0.150 RESID 31 (I): -2.296 -0.001 -1.175 1.952 3.757 0.014 RESID 32 (D): -0.671 0.203 -2.252 -2.459 0.733 0.703 RESID 33 (K): 1.570 -0.462 -0.463 0.282 -2.069 -0.012 RESID 34 (D): -2.191 -0.146 1.037 0.398 -1.320 0.032 RESID 35 (V): 7.603 -0.534 -1.505 1.487 1.148 0.663 RESID 36 (V): 7.860 -0.149 -0.156 -0.283 -2.095 0.310 RESID 37 (L): 0.549 0.251 0.869 -0.709 -0.654 -0.275 RESID 38 (V): 0.627 0.096 0.601 -0.749 -0.513 0.968 RESID 39 (D): 0.814 0.017 0.083 -0.073 -1.242 0.696 RESID 40 (A): 4.055 0.217 -0.979 -1.456 0.423 0.528 RESID 41 (G): -1.008 ----- 1.265 0.818 ----- 0.487 RESID 42 (L): 1.824 -0.405 1.561 0.542 -1.674 -0.032 RESID 43 (K): 0.981 -0.399 -0.378 1.324 -0.995 -0.038 RESID 44 (S): -5.850 -0.026 -0.483 -0.860 1.243 -0.311 RESID 45 (E): -4.081 0.122 -0.367 0.281 0.088 0.186 RESID 46 (S): -1.769 0.193 -2.230 -0.926 1.026 0.904 RESID 47 (A): -1.776 0.474 -0.453 -1.180 0.007 -0.017 RESID 48 (I): 1.823 0.096 -0.429 -0.085 -0.734 0.751 RESID 49 (P): ----- -0.181 0.036 1.187 0.558 ----- RESID 50 (A): -2.069 -0.278 -0.230 -0.541 -0.646 -0.059 RESID 51 (E): -1.321 -0.281 0.218 0.220 -0.287 -0.236 RESID 52 (Q): -0.364 -0.304 -1.810 -0.001 -1.407 -0.443 RESID 53 (F): -0.691 0.305 -2.310 -3.281 0.985 0.608 RESID 54 (K): 1.015 0.369 1.056 -0.347 1.316 -1.194 RESID 55 (N): 3.798 -0.204 0.825 -1.269 -1.607 0.575 RESID 56 (A): -0.302 -0.075 -0.290 -0.179 -0.673 -0.207 RESID 57 (Q): -2.551 0.077 -0.536 -0.363 -0.082 -0.505 RESID 58 (G): 1.106 ----- 0.220 0.673 ----- 0.444 RESID 59 (E): 0.636 -0.160 0.176 -0.327 -1.623 -0.217 RESID 60 (L): -3.962 0.067 -0.011 -1.137 0.867 -0.083 RESID 61 (E): -0.139 0.268 -0.787 -2.203 0.389 0.145 RESID 62 (I): 0.441 -0.352 -1.858 -0.259 0.306 -0.659 RESID 63 (Q): 0.196 -0.129 0.968 -0.944 -0.281 -0.009 RESID 64 (V): 0.654 -0.221 0.024 0.496 0.344 -0.177 RESID 65 (G): 0.651 ----- -0.182 -0.252 ----- 0.183 RESID 66 (D): -2.909 -0.144 -0.587 0.814 0.148 -0.453 RESID 67 (E): -4.762 0.943 0.993 -2.299 1.305 -0.284 RESID 68 (V): -3.104 -0.028 -0.602 -0.032 0.804 0.819 RESID 69 (D): 3.147 0.212 0.145 0.773 -0.651 -0.106 RESID 70 (V): -2.001 -0.063 -1.723 -0.816 0.150 0.468 RESID 71 (A): -1.894 0.381 0.185 -0.526 -0.190 0.045 RESID 72 (L): -1.019 0.040 ----- -1.071 -0.498 0.207 RESID 73 (D): -5.714 -0.363 0.758 1.123 ----- 0.131 RESID 74 (A): -1.321 -0.481 0.820 0.777 -0.313 -0.441 RESID 75 (V): -2.268 -0.584 1.251 0.996 -0.002 -0.765 RESID 76 (E): 3.255 -0.613 1.279 0.894 -1.663 -0.317 RESID 77 (D): 1.869 -0.460 0.829 1.259 -0.853 -0.177 RESID 78 (G): 0.667 ----- 0.898 0.478 ----- -0.159 RESID 79 (F): 1.840 -0.266 0.816 1.272 -0.551 0.427 RESID 80 (G): -2.860 ----- 0.361 0.066 ----- -0.345 RESID 81 (E): -1.107 -0.438 0.960 0.983 -0.432 -0.275 RESID 82 (T): 0.376 -0.501 1.535 0.809 -0.236 -0.225 RESID 83 (L): 1.817 -0.347 3.236 0.909 -1.247 -0.404 RESID 84 (L): -4.230 -0.823 ----- 1.695 ----- -0.549 RESID 85 (S): 3.247 -0.343 ----- 0.999 -0.748 0.049 RESID 87 (E): 1.296 -0.004 ----- ----- ----- 0.156 RESID 88 (K): 3.476 -0.129 -1.181 ----- ----- 0.503 RESID 89 (A): 1.573 -0.167 1.598 0.634 -0.530 0.700 RESID 90 (K): -2.278 -0.407 0.610 1.416 -0.045 -0.328 RESID 91 (R): -4.268 0.057 ----- -0.006 0.706 -0.538 RESID 92 (H): ----- 0.018 ----- -1.421 0.445 ----- RESID 93 (E): 6.112 -0.542 1.044 1.062 -2.104 0.276 RESID 94 (A): 1.324 -0.503 0.690 0.729 -1.291 -0.336 RESID 95 (W): 0.618 0.089 0.779 -1.035 1.480 -0.238 RESID 96 (I): 5.300 0.179 0.056 -1.178 2.356 -0.191 RESID 97 (T): 3.773 -0.349 0.925 0.081 -0.687 0.480 RESID 98 (L): 5.177 -0.641 0.853 0.252 -1.095 -0.406 RESID 99 (E): 4.148 -0.372 -0.041 0.853 -0.782 0.361 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 89 Average Difference: 0.024 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 100 Average Difference: 0.126 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 86 Average Difference: -0.187 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 91 Average Difference: -0.016 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 80 Average Difference: 0.146 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 89 Average Difference: -0.033 +/- 0.440 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 119.874 -0.464 RESID 6 (I): HA 4.100 4.100 4.453 -0.353 RESID 6 (I): C 175.700 175.700 174.544 1.156 RESID 6 (I): CA 60.890 60.890 61.160 -0.271 RESID 6 (I): CB 39.080 39.080 38.934 0.146 RESID 6 (I): H 8.360 8.360 8.191 0.169 RESID 7 (D): N 126.100 126.100 121.292 4.808 RESID 7 (D): HA 4.800 4.800 4.222 0.578 RESID 7 (D): C 174.610 174.610 174.304 0.306 RESID 7 (D): CA 51.910 51.910 52.359 -0.449 RESID 7 (D): CB 41.240 41.240 40.985 0.255 RESID 7 (D): H 8.420 8.420 7.955 0.465 RESID 8 (P): HA 4.240 4.240 4.353 -0.113 RESID 8 (P): C 177.110 177.110 176.382 0.728 RESID 8 (P): CA 63.540 63.540 64.108 -0.568 RESID 8 (P): CB 31.880 31.880 31.864 0.016 RESID 9 (F): N 119.020 119.020 114.182 4.838 RESID 9 (F): HA 4.490 4.490 4.820 -0.330 RESID 9 (F): C 176.380 176.380 174.571 1.809 RESID 9 (F): CA 58.320 58.320 57.737 0.583 RESID 9 (F): CB 38.770 38.770 38.401 0.368 RESID 9 (F): H 8.210 8.210 6.658 1.552 RESID 10 (T): N 115.230 115.230 113.327 1.903 RESID 10 (T): HA 4.110 4.110 4.035 0.075 RESID 10 (T): C 174.660 174.660 174.044 0.616 RESID 10 (T): CA 62.490 62.490 62.756 -0.266 RESID 10 (T): CB 69.550 69.550 68.061 1.489 RESID 10 (T): H 7.740 7.740 7.375 0.365 RESID 11 (E): N 122.990 122.990 121.066 1.924 RESID 11 (E): HA 4.120 4.120 4.353 -0.233 RESID 11 (E): C 176.620 176.620 176.510 0.110 RESID 11 (E): CA 56.920 56.920 56.646 0.274 RESID 11 (E): CB 29.900 29.900 30.483 -0.583 RESID 11 (E): H 8.170 8.170 8.389 -0.219 RESID 12 (S): N 116.410 116.410 116.726 -0.316 RESID 12 (S): HA 4.290 4.290 4.715 -0.425 RESID 12 (S): C 174.570 174.570 174.188 0.382 RESID 12 (S): CA 58.540 58.540 57.548 0.992 RESID 12 (S): CB 63.460 63.460 63.763 -0.303 RESID 12 (S): H 8.150 8.150 8.450 -0.300 RESID 13 (L): N 123.780 123.780 125.894 -2.114 RESID 13 (L): HA 4.210 4.210 4.456 -0.246 RESID 13 (L): C 177.370 177.370 178.078 -0.708 RESID 13 (L): CA 55.240 55.240 55.138 0.102 RESID 13 (L): CB 42.060 42.060 42.026 0.034 RESID 13 (L): H 8.050 8.050 8.710 -0.660 RESID 14 (K): N 121.430 121.430 120.576 0.854 RESID 14 (K): HA 4.160 4.160 4.291 -0.131 RESID 14 (K): C 176.560 176.560 175.484 1.076 RESID 14 (K): CA 56.340 56.340 55.984 0.356 RESID 14 (K): CB 32.950 32.950 31.463 1.487 RESID 14 (K): H 8.030 8.030 8.062 -0.032 RESID 15 (E): N 121.690 121.690 120.598 1.092 RESID 15 (E): HA 4.160 4.160 4.517 -0.357 RESID 15 (E): C 176.410 176.410 175.742 0.668 RESID 15 (E): CA 56.530 56.530 55.804 0.726 RESID 15 (E): H 8.230 8.230 7.855 0.375 RESID 16 (I): N 121.200 121.200 125.106 -3.906 RESID 16 (I): HA 4.020 4.020 4.323 -0.303 RESID 16 (I): C 176.160 176.160 175.943 0.217 RESID 16 (I): CA 61.130 61.130 60.962 0.168 RESID 16 (I): CB 38.830 38.830 37.465 1.365 RESID 16 (I): H 8.010 8.010 8.499 -0.489 RESID 17 (E): N 124.670 124.670 124.703 -0.033 RESID 17 (E): HA 4.240 4.240 4.417 -0.177 RESID 17 (E): C 176.310 176.310 176.478 -0.168 RESID 17 (E): CA 56.410 56.410 56.541 -0.132 RESID 17 (E): H 8.340 8.340 8.538 -0.198 RESID 18 (T): N 116.050 116.050 114.283 1.767 RESID 18 (T): HA 4.200 4.200 4.537 -0.337 RESID 18 (T): C 174.110 174.110 174.662 -0.552 RESID 18 (T): CA 61.570 61.570 61.760 -0.190 RESID 18 (T): CB 69.720 69.720 69.235 0.485 RESID 18 (T): H 8.090 8.090 7.962 0.128 RESID 19 (R): N 124.910 124.910 123.859 1.051 RESID 19 (R): HA 4.530 4.530 4.109 0.421 RESID 19 (R): CA 53.920 53.920 56.371 -2.451 RESID 19 (R): CB 30.080 30.080 29.738 0.342 RESID 19 (R): H 8.350 8.350 8.548 -0.198 RESID 20 (P): HA 4.320 4.320 4.499 -0.179 RESID 20 (P): C 177.240 177.240 177.371 -0.131 RESID 20 (P): CA 63.420 63.420 62.680 0.740 RESID 20 (P): CB 31.980 31.980 32.401 -0.421 RESID 21 (G): N 109.690 109.690 109.429 0.261 RESID 21 (G): C 173.990 173.990 173.802 0.188 RESID 21 (G): CA 45.090 45.090 44.760 0.330 RESID 21 (G): H 8.460 8.460 8.092 0.368 RESID 22 (S): N 115.170 115.170 115.580 -0.410 RESID 22 (S): HA 4.380 4.380 4.215 0.165 RESID 22 (S): C 173.110 173.110 172.912 0.198 RESID 22 (S): CA 58.540 58.540 58.625 -0.085 RESID 22 (S): CB 64.060 64.060 62.575 1.485 RESID 22 (S): H 8.100 8.100 8.157 -0.057 RESID 23 (I): N 122.590 122.590 119.296 3.294 RESID 23 (I): HA 4.680 4.680 4.292 0.388 RESID 23 (I): C 175.990 175.990 175.475 0.515 RESID 23 (I): CA 59.670 59.670 60.144 -0.474 RESID 23 (I): CB 39.190 39.190 39.489 -0.299 RESID 23 (I): H 7.970 7.970 7.755 0.215 RESID 24 (V): N 123.620 123.620 127.541 -3.921 RESID 24 (V): HA 4.440 4.440 4.336 0.104 RESID 24 (V): C 173.350 173.350 173.958 -0.608 RESID 24 (V): CA 59.600 59.600 60.023 -0.423 RESID 24 (V): CB 35.020 35.020 35.184 -0.164 RESID 24 (V): H 8.940 8.940 8.784 0.156 RESID 25 (R): N 123.390 123.390 128.238 -4.848 RESID 25 (R): HA 5.020 5.020 4.491 0.529 RESID 25 (R): C 176.170 176.170 175.773 0.397 RESID 25 (R): CA 54.370 54.370 55.190 -0.820 RESID 25 (R): CB 30.720 30.720 30.455 0.265 RESID 25 (R): H 8.190 8.190 8.631 -0.441 RESID 26 (G): N 111.510 111.510 113.564 -2.054 RESID 26 (G): C 171.120 171.120 172.075 -0.955 RESID 26 (G): CA 43.980 43.980 43.604 0.376 RESID 26 (G): H 8.890 8.890 8.371 0.519 RESID 27 (V): N 117.440 117.440 118.158 -0.718 RESID 27 (V): HA 4.790 4.790 4.413 0.377 RESID 27 (V): C 175.610 175.610 174.279 1.331 RESID 27 (V): CA 59.800 59.800 60.576 -0.776 RESID 27 (V): CB 35.120 35.120 35.377 -0.257 RESID 27 (V): H 7.750 7.750 7.873 -0.123 RESID 28 (V): N 126.620 126.620 128.085 -1.465 RESID 28 (V): HA 3.790 3.790 4.039 -0.249 RESID 28 (V): C 176.960 176.960 177.037 -0.077 RESID 28 (V): CA 63.950 63.950 63.928 0.022 RESID 28 (V): CB 31.540 31.540 30.609 0.931 RESID 28 (V): H 8.880 8.880 8.475 0.405 RESID 29 (V): N 126.200 126.200 124.907 1.293 RESID 29 (V): HA 4.310 4.310 4.281 0.029 RESID 29 (V): C 175.550 175.550 175.617 -0.067 RESID 29 (V): CA 62.170 62.170 62.573 -0.403 RESID 29 (V): CB 33.380 33.380 32.248 1.132 RESID 29 (V): H 9.180 9.180 8.260 0.920 RESID 30 (A): N 121.340 121.340 122.006 -0.666 RESID 30 (A): HA 4.320 4.320 4.464 -0.144 RESID 30 (A): C 174.320 174.320 174.826 -0.506 RESID 30 (A): CA 52.550 52.550 52.073 0.477 RESID 30 (A): CB 21.890 21.890 21.609 0.281 RESID 30 (A): H 7.660 7.660 7.517 0.143 RESID 31 (I): N 120.290 120.290 122.249 -1.959 RESID 31 (I): HA 4.270 4.270 4.320 -0.050 RESID 31 (I): C 174.300 174.300 175.235 -0.935 RESID 31 (I): CA 61.590 61.590 59.914 1.676 RESID 31 (I): CB 41.240 41.240 37.954 3.286 RESID 31 (I): H 8.460 8.460 8.470 -0.010 RESID 32 (D): N 128.130 128.130 127.932 0.198 RESID 32 (D): HA 4.720 4.720 4.550 0.170 RESID 32 (D): C 174.710 174.710 176.568 -1.858 RESID 32 (D): CA 52.700 52.700 54.919 -2.219 RESID 32 (D): CB 42.870 42.870 42.268 0.602 RESID 32 (D): H 8.510 8.510 7.880 0.630 RESID 33 (K): N 118.560 118.560 118.004 0.556 RESID 33 (K): HA 3.750 3.750 4.207 -0.457 RESID 33 (K): C 175.870 175.870 176.202 -0.332 RESID 33 (K): CA 58.740 58.740 58.359 0.381 RESID 33 (K): CB 31.000 31.000 33.067 -2.067 RESID 33 (K): H 8.440 8.440 8.442 -0.002 RESID 34 (D): N 116.030 116.030 117.236 -1.206 RESID 34 (D): HA 4.680 4.680 4.797 -0.117 RESID 34 (D): C 176.480 176.480 175.772 0.708 RESID 34 (D): CA 55.130 55.130 54.969 0.161 RESID 34 (D): CB 42.050 42.050 42.350 -0.300 RESID 34 (D): H 8.600 8.600 8.241 0.359 RESID 35 (V): N 120.740 120.740 113.992 6.748 RESID 35 (V): HA 4.560 4.560 4.433 0.127 RESID 35 (V): C 172.730 172.730 174.704 -1.974 RESID 35 (V): CA 61.160 61.160 59.703 1.457 RESID 35 (V): CB 36.150 36.150 34.248 1.902 RESID 35 (V): H 8.100 8.100 7.455 0.645 RESID 36 (V): N 125.410 125.410 118.759 6.651 RESID 36 (V): HA 4.180 4.180 4.319 -0.139 RESID 36 (V): C 174.080 174.080 174.522 -0.442 RESID 36 (V): CA 61.010 61.010 61.243 -0.233 RESID 36 (V): CB 33.600 33.600 35.324 -1.724 RESID 36 (V): H 9.040 9.040 8.908 0.133 RESID 37 (L): N 127.340 127.340 127.842 -0.502 RESID 37 (L): HA 5.070 5.070 4.727 0.343 RESID 37 (L): C 176.570 176.570 176.034 0.536 RESID 37 (L): CA 53.290 53.290 54.344 -1.054 RESID 37 (L): CB 43.090 43.090 43.385 -0.295 RESID 37 (L): H 8.680 8.680 8.954 -0.274 RESID 38 (V): N 123.160 123.160 121.401 1.759 RESID 38 (V): HA 4.650 4.650 4.543 0.106 RESID 38 (V): C 174.400 174.400 173.729 0.671 RESID 38 (V): CA 59.900 59.900 60.506 -0.606 RESID 38 (V): CB 35.480 35.480 36.477 -0.997 RESID 38 (V): H 9.110 9.110 8.020 1.090 RESID 39 (D): N 124.800 124.800 122.117 2.683 RESID 39 (D): HA 4.860 4.860 4.960 -0.100 RESID 39 (D): C 175.670 175.670 175.437 0.233 RESID 39 (D): CA 52.670 52.670 52.445 0.225 RESID 39 (D): CB 41.180 41.180 42.681 -1.502 RESID 39 (D): H 9.130 9.130 8.659 0.471 RESID 40 (A): N 131.900 131.900 129.184 2.716 RESID 40 (A): HA 4.720 4.720 4.594 0.126 RESID 40 (A): C 176.360 176.360 176.856 -0.496 RESID 40 (A): CA 50.270 50.270 51.560 -1.290 RESID 40 (A): CB 19.180 19.180 19.219 -0.039 RESID 40 (A): H 9.200 9.200 8.436 0.764 RESID 41 (G): N 106.920 106.920 106.542 0.378 RESID 41 (G): C 174.910 174.910 174.362 0.548 RESID 41 (G): CA 45.820 45.820 45.199 0.621 RESID 41 (G): H 8.480 8.480 8.176 0.304 RESID 42 (L): N 119.140 119.140 117.375 1.765 RESID 42 (L): HA 4.470 4.470 4.926 -0.456 RESID 42 (L): C 177.120 177.120 175.668 1.452 RESID 42 (L): CA 53.800 53.800 53.203 0.597 RESID 42 (L): CB 41.040 41.040 42.978 -1.938 RESID 42 (L): H 7.530 7.530 7.786 -0.256 RESID 43 (K): N 118.930 118.930 118.310 0.620 RESID 43 (K): HA 3.900 3.900 4.240 -0.340 RESID 43 (K): C 176.330 176.330 176.836 -0.506 RESID 43 (K): CA 58.660 58.660 57.347 1.312 RESID 43 (K): CB 31.770 31.770 32.828 -1.058 RESID 43 (K): H 8.360 8.360 8.376 -0.016 RESID 44 (S): N 110.660 110.660 117.317 -6.657 RESID 44 (S): HA 4.480 4.480 4.551 -0.071 RESID 44 (S): C 173.600 173.600 173.884 -0.284 RESID 44 (S): CA 56.480 56.480 58.029 -1.549 RESID 44 (S): CB 65.010 65.010 63.565 1.445 RESID 44 (S): H 7.410 7.410 7.903 -0.493 RESID 45 (E): N 122.630 122.630 126.035 -3.405 RESID 45 (E): HA 4.290 4.290 4.098 0.193 RESID 45 (E): C 176.430 176.430 176.620 -0.190 RESID 45 (E): CA 57.710 57.710 57.486 0.224 RESID 45 (E): CB 29.650 29.650 29.806 -0.157 RESID 45 (E): H 8.820 8.820 8.635 0.185 RESID 46 (S): N 119.370 119.370 121.155 -1.785 RESID 46 (S): HA 4.530 4.530 4.364 0.166 RESID 46 (S): C 172.070 172.070 174.085 -2.015 RESID 46 (S): CA 58.460 58.460 58.626 -0.166 RESID 46 (S): CB 64.560 64.560 63.528 1.032 RESID 46 (S): H 9.000 9.000 8.179 0.821 RESID 47 (A): N 128.620 128.620 130.410 -1.790 RESID 47 (A): HA 4.820 4.820 4.287 0.533 RESID 47 (A): C 176.140 176.140 176.535 -0.395 RESID 47 (A): CA 50.890 50.890 52.327 -1.437 RESID 47 (A): CB 19.560 19.560 19.445 0.115 RESID 47 (A): H 8.530 8.530 8.558 -0.028 RESID 48 (I): N 125.700 125.700 124.043 1.657 RESID 48 (I): HA 4.650 4.650 4.581 0.069 RESID 48 (I): C 173.370 173.370 173.501 -0.131 RESID 48 (I): CA 57.400 57.400 57.051 0.349 RESID 48 (I): CB 40.920 40.920 41.316 -0.396 RESID 48 (I): H 9.180 9.180 8.184 0.996 RESID 49 (P): HA 4.450 4.450 4.583 -0.133 RESID 49 (P): C 177.590 177.590 177.391 0.199 RESID 49 (P): CA 63.860 63.860 62.642 1.218 RESID 49 (P): CB 32.540 32.540 31.872 0.668 RESID 50 (A): N 125.830 125.830 128.728 -2.898 RESID 50 (A): HA 3.970 3.970 4.180 -0.210 RESID 50 (A): C 178.890 178.890 179.288 -0.398 RESID 50 (A): CA 54.790 54.790 55.455 -0.665 RESID 50 (A): CB 17.960 17.960 18.752 -0.792 RESID 50 (A): H 8.240 8.240 8.254 -0.014 RESID 51 (E): N 115.100 115.100 116.071 -0.971 RESID 51 (E): HA 3.690 3.690 3.968 -0.278 RESID 51 (E): C 177.810 177.810 177.674 0.136 RESID 51 (E): CA 59.070 59.070 59.373 -0.303 RESID 51 (E): CB 29.000 29.000 28.838 0.162 RESID 51 (E): H 8.570 8.570 8.776 -0.206 RESID 52 (Q): N 115.730 115.730 116.602 -0.872 RESID 52 (Q): HA 3.880 3.880 4.102 -0.222 RESID 52 (Q): C 175.860 175.860 177.184 -1.324 RESID 52 (Q): CA 57.540 57.540 57.413 0.127 RESID 52 (Q): CB 27.890 27.890 29.020 -1.131 RESID 52 (Q): H 7.450 7.450 7.834 -0.384 RESID 53 (F): N 115.730 115.730 117.097 -1.367 RESID 53 (F): HA 4.680 4.680 4.387 0.293 RESID 53 (F): C 174.660 174.660 177.107 -2.447 RESID 53 (F): CA 56.770 56.770 59.669 -2.900 RESID 53 (F): CB 40.270 40.270 39.319 0.951 RESID 53 (F): H 7.850 7.850 7.270 0.580 RESID 54 (K): N 119.700 119.700 119.151 0.549 RESID 54 (K): HA 4.690 4.690 4.256 0.434 RESID 54 (K): C 176.780 176.780 175.551 1.229 RESID 54 (K): CA 56.030 56.030 56.188 -0.158 RESID 54 (K): CB 34.870 34.870 33.502 1.367 RESID 54 (K): H 7.010 7.010 8.265 -1.255 RESID 55 (N): N 120.160 120.160 116.890 3.270 RESID 55 (N): HA 4.660 4.660 4.871 -0.211 RESID 55 (N): C 177.610 177.610 177.150 0.460 RESID 55 (N): CA 50.740 50.740 52.209 -1.470 RESID 55 (N): CB 38.610 38.610 39.759 -1.149 RESID 55 (N): H 8.540 8.540 7.956 0.584 RESID 56 (A): N 120.710 120.710 119.978 0.732 RESID 56 (A): HA 4.040 4.040 4.135 -0.095 RESID 56 (A): C 178.550 178.550 179.120 -0.570 RESID 56 (A): CA 54.550 54.550 54.706 -0.156 RESID 56 (A): CB 18.030 18.030 18.320 -0.290 RESID 56 (A): H 8.430 8.430 8.664 -0.234 RESID 57 (Q): N 114.930 114.930 116.879 -1.949 RESID 57 (Q): HA 4.310 4.310 4.201 0.109 RESID 57 (Q): C 176.090 176.090 177.241 -1.151 RESID 57 (Q): CA 55.810 55.810 56.028 -0.218 RESID 57 (Q): CB 28.660 28.660 28.798 -0.138 RESID 57 (Q): H 7.590 7.590 8.432 -0.842 RESID 58 (G): N 107.910 107.910 107.075 0.835 RESID 58 (G): C 173.640 173.640 173.812 -0.172 RESID 58 (G): CA 45.400 45.400 45.407 -0.007 RESID 58 (G): H 8.160 8.160 7.968 0.192 RESID 59 (E): N 119.720 119.720 119.847 -0.127 RESID 59 (E): HA 4.340 4.340 4.405 -0.065 RESID 59 (E): C 175.790 175.790 175.697 0.093 RESID 59 (E): CA 54.330 54.330 54.697 -0.367 RESID 59 (E): CB 30.790 30.790 30.409 0.381 RESID 59 (E): H 7.720 7.720 8.091 -0.371 RESID 60 (L): N 123.030 123.030 126.223 -3.193 RESID 60 (L): HA 4.300 4.300 4.193 0.107 RESID 60 (L): C 177.670 177.670 177.883 -0.213 RESID 60 (L): CA 55.000 55.000 56.143 -1.143 RESID 60 (L): CB 43.000 43.000 42.209 0.791 RESID 60 (L): H 8.710 8.710 8.712 -0.002 RESID 61 (E): N 123.570 123.570 123.723 -0.153 RESID 61 (E): HA 4.380 4.380 4.131 0.249 RESID 61 (E): C 175.390 175.390 176.020 -0.630 RESID 61 (E): CA 55.860 55.860 58.092 -2.232 RESID 61 (E): CB 30.200 30.200 29.849 0.350 RESID 61 (E): H 8.800 8.800 8.901 -0.101 RESID 62 (I): N 113.670 113.670 111.457 2.213 RESID 62 (I): HA 4.430 4.430 4.461 -0.031 RESID 62 (I): C 172.590 172.590 174.719 -2.129 RESID 62 (I): CA 58.980 58.980 59.012 -0.032 RESID 62 (I): CB 41.870 41.870 40.829 1.041 RESID 62 (I): H 6.790 6.790 7.335 -0.545 RESID 63 (Q): N 119.490 119.490 118.730 0.760 RESID 63 (Q): HA 4.380 4.380 4.500 -0.120 RESID 63 (Q): C 175.070 175.070 174.284 0.786 RESID 63 (Q): CA 53.230 53.230 54.089 -0.859 RESID 63 (Q): CB 32.650 32.650 32.487 0.163 RESID 63 (Q): H 8.380 8.380 7.938 0.442 RESID 64 (V): N 120.770 120.770 120.021 0.749 RESID 64 (V): HA 3.090 3.090 3.442 -0.352 RESID 64 (V): C 177.130 177.130 176.778 0.352 RESID 64 (V): CA 65.610 65.610 65.439 0.171 RESID 64 (V): CB 31.120 31.120 31.065 0.055 RESID 64 (V): H 8.370 8.370 8.487 -0.117 RESID 65 (G): N 116.720 116.720 115.967 0.753 RESID 65 (G): C 174.150 174.150 174.282 -0.132 RESID 65 (G): CA 44.410 44.410 44.562 -0.152 RESID 65 (G): H 8.870 8.870 8.484 0.386 RESID 66 (D): N 121.340 121.340 123.453 -2.113 RESID 66 (D): HA 4.490 4.490 4.677 -0.187 RESID 66 (D): C 175.190 175.190 175.543 -0.353 RESID 66 (D): CA 54.780 54.780 54.493 0.287 RESID 66 (D): CB 40.930 40.930 41.647 -0.717 RESID 66 (D): H 7.810 7.810 8.065 -0.255 RESID 67 (E): N 119.480 119.480 122.142 -2.662 RESID 67 (E): HA 5.140 5.140 4.237 0.903 RESID 67 (E): C 176.490 176.490 175.568 0.922 RESID 67 (E): CA 54.950 54.950 57.183 -2.233 RESID 67 (E): CB 31.210 31.210 30.231 0.979 RESID 67 (E): H 8.320 8.320 8.590 -0.270 RESID 68 (V): N 116.520 116.520 119.231 -2.711 RESID 68 (V): HA 4.510 4.510 4.443 0.067 RESID 68 (V): C 173.620 173.620 174.522 -0.902 RESID 68 (V): CA 58.880 58.880 59.467 -0.587 RESID 68 (V): CB 35.940 35.940 35.617 0.323 RESID 68 (V): H 8.690 8.690 8.097 0.593 RESID 69 (D): N 122.790 122.790 123.930 -1.140 RESID 69 (D): HA 5.130 5.130 4.883 0.247 RESID 69 (D): C 175.910 175.910 175.460 0.450 RESID 69 (D): CA 53.870 53.870 53.553 0.317 RESID 69 (D): CB 41.640 41.640 41.554 0.086 RESID 69 (D): H 8.280 8.280 8.430 -0.150 RESID 70 (V): N 120.490 120.490 122.063 -1.573 RESID 70 (V): HA 4.280 4.280 4.430 -0.150 RESID 70 (V): C 173.530 173.530 174.921 -1.391 RESID 70 (V): CA 60.120 60.120 60.229 -0.109 RESID 70 (V): CB 34.830 34.830 35.012 -0.182 RESID 70 (V): H 9.090 9.090 8.829 0.261 RESID 71 (A): N 127.580 127.580 126.900 0.680 RESID 71 (A): HA 4.660 4.660 4.255 0.405 RESID 71 (A): C 177.380 177.380 177.137 0.243 RESID 71 (A): CA 50.930 50.930 52.084 -1.154 RESID 71 (A): CB 18.800 18.800 19.213 -0.413 RESID 71 (A): H 8.460 8.460 8.356 0.104 RESID 72 (L): N 124.200 124.200 122.430 1.770 RESID 72 (L): HA 4.230 4.230 4.149 0.081 RESID 72 (L): CA 55.090 55.090 56.484 -1.394 RESID 72 (L): CB 42.450 42.450 42.743 -0.293 RESID 72 (L): H 8.390 8.390 8.536 -0.146 RESID 73 (D): N 119.980 119.980 117.002 2.978 RESID 73 (D): HA 4.450 4.450 4.695 -0.245 RESID 73 (D): C 175.910 175.910 174.778 1.132 RESID 73 (D): CA 54.480 54.480 53.840 0.640 RESID 73 (D): H 8.440 8.440 7.719 0.721 RESID 74 (A): N 122.830 122.830 125.997 -3.167 RESID 74 (A): HA 4.240 4.240 4.476 -0.236 RESID 74 (A): C 177.690 177.690 176.369 1.321 RESID 74 (A): CA 52.360 52.360 52.033 0.327 RESID 74 (A): CB 19.330 19.330 19.003 0.327 RESID 74 (A): H 7.920 7.920 8.265 -0.345 RESID 75 (V): N 118.360 118.360 118.624 -0.264 RESID 75 (V): HA 3.970 3.970 4.280 -0.310 RESID 75 (V): C 176.370 176.370 174.792 1.578 RESID 75 (V): CA 62.260 62.260 61.698 0.562 RESID 75 (V): CB 32.770 32.770 33.918 -1.148 RESID 75 (V): H 7.840 7.840 7.488 0.352 RESID 76 (E): N 123.790 123.790 125.074 -1.284 RESID 76 (E): HA 4.150 4.150 4.434 -0.284 RESID 76 (E): C 176.320 176.320 176.085 0.235 RESID 76 (E): CA 56.600 56.600 56.024 0.576 RESID 76 (E): CB 30.150 30.150 30.451 -0.301 RESID 76 (E): H 8.380 8.380 8.432 -0.052 RESID 77 (D): N 121.320 121.320 119.605 1.715 RESID 77 (D): HA 4.450 4.450 4.534 -0.084 RESID 77 (D): C 176.740 176.740 176.569 0.171 RESID 77 (D): CA 54.530 54.530 54.919 -0.389 RESID 77 (D): CB 41.230 41.230 41.285 -0.055 RESID 77 (D): H 8.270 8.270 8.443 -0.173 RESID 78 (G): N 108.570 108.570 108.610 -0.040 RESID 78 (G): C 174.350 174.350 173.058 1.292 RESID 78 (G): CA 45.390 45.390 44.738 0.652 RESID 78 (G): H 8.180 8.180 8.536 -0.356 RESID 79 (F): N 119.990 119.990 119.161 0.829 RESID 79 (F): HA 4.510 4.510 5.049 -0.539 RESID 79 (F): C 176.430 176.430 174.909 1.521 RESID 79 (F): CA 58.150 58.150 57.577 0.573 RESID 79 (F): CB 39.300 39.300 39.992 -0.692 RESID 79 (F): H 8.090 8.090 7.732 0.358 RESID 80 (G): N 110.050 110.050 112.394 -2.344 RESID 80 (G): C 174.200 174.200 173.110 1.090 RESID 80 (G): CA 45.390 45.390 45.476 -0.086 RESID 80 (G): H 8.320 8.320 8.433 -0.113 RESID 81 (E): N 120.580 120.580 122.557 -1.977 RESID 81 (E): HA 4.240 4.240 4.568 -0.328 RESID 81 (E): C 176.940 176.940 176.223 0.717 RESID 81 (E): CA 56.710 56.710 56.081 0.628 RESID 81 (E): CB 30.200 30.200 30.014 0.186 RESID 81 (E): H 8.180 8.180 8.350 -0.170 RESID 82 (T): N 114.960 114.960 112.195 2.765 RESID 82 (T): HA 4.230 4.230 4.463 -0.233 RESID 82 (T): C 174.810 174.810 174.497 0.313 RESID 82 (T): CA 62.230 62.230 61.195 1.035 RESID 82 (T): CB 69.830 69.830 69.805 0.025 RESID 82 (T): H 8.180 8.180 8.210 -0.030 RESID 83 (L): N 123.940 123.940 121.043 2.897 RESID 83 (L): HA 4.200 4.200 4.557 -0.357 RESID 83 (L): C 177.640 177.640 175.557 2.083 RESID 83 (L): CA 55.940 55.940 54.570 1.370 RESID 83 (L): CB 42.060 42.060 41.497 0.563 RESID 83 (L): H 8.170 8.170 8.348 -0.178 RESID 84 (L): N 121.100 121.100 120.825 0.275 RESID 84 (L): HA 4.230 4.230 4.699 -0.469 RESID 84 (L): CA 55.800 55.800 54.777 1.023 RESID 84 (L): H 8.090 8.090 7.350 0.740 RESID 85 (S): N 116.980 116.980 117.004 -0.024 RESID 85 (S): HA 4.310 4.310 4.728 -0.418 RESID 85 (S): CA 58.740 58.740 57.582 1.158 RESID 85 (S): CB 63.630 63.630 65.666 -2.036 RESID 85 (S): H 8.260 8.260 8.428 -0.168 RESID 87 (E): N 120.310 120.310 118.803 1.507 RESID 87 (E): HA 4.170 4.170 4.178 -0.008 RESID 87 (E): H 8.120 8.120 8.364 -0.244 RESID 88 (K): N 120.780 120.780 118.916 1.864 RESID 88 (K): HA 4.040 4.040 4.179 -0.139 RESID 88 (K): C 175.640 175.640 175.603 0.037 RESID 88 (K): H 8.080 8.080 7.860 0.220 RESID 89 (A): N 124.250 124.250 121.863 2.387 RESID 89 (A): HA 4.150 4.150 4.183 -0.033 RESID 89 (A): C 178.150 178.150 176.807 1.343 RESID 89 (A): CA 52.860 52.860 53.102 -0.242 RESID 89 (A): CB 18.950 18.950 18.700 0.250 RESID 89 (A): H 8.310 8.310 7.978 0.332 RESID 90 (K): N 119.430 119.430 123.834 -4.404 RESID 90 (K): HA 4.110 4.110 4.577 -0.467 RESID 90 (K): C 176.890 176.890 176.506 0.384 RESID 90 (K): CA 56.630 56.630 55.811 0.819 RESID 90 (K): CB 32.690 32.690 34.522 -1.832 RESID 90 (K): H 7.940 7.940 8.276 -0.336 RESID 91 (R): N 121.080 121.080 123.768 -2.688 RESID 91 (R): HA 4.130 4.130 4.670 -0.540 RESID 91 (R): CA 56.510 56.510 55.273 1.237 RESID 91 (R): CB 30.450 30.450 31.259 -0.809 RESID 91 (R): H 8.050 8.050 8.481 -0.431 RESID 92 (H): HA 4.390 4.390 4.797 -0.407 RESID 92 (H): CA 56.660 56.660 55.223 1.437 RESID 92 (H): CB 30.480 30.480 30.850 -0.370 RESID 93 (E): N 121.620 121.620 123.515 -1.895 RESID 93 (E): HA 4.030 4.030 4.224 -0.194 RESID 93 (E): C 176.200 176.200 175.557 0.643 RESID 93 (E): CA 56.510 56.510 56.785 -0.275 RESID 93 (E): CB 30.100 30.100 29.987 0.113 RESID 93 (E): H 8.220 8.220 8.831 -0.611 RESID 94 (A): N 123.790 123.790 130.064 -6.274 RESID 94 (A): HA 4.130 4.130 4.642 -0.512 RESID 94 (A): C 177.380 177.380 175.826 1.554 RESID 94 (A): CA 52.680 52.680 51.505 1.175 RESID 94 (A): CB 18.900 18.900 19.033 -0.133 RESID 94 (A): H 8.170 8.170 8.466 -0.296 RESID 95 (W): N 119.340 119.340 121.046 -1.706 RESID 95 (W): HA 4.550 4.550 4.816 -0.266 RESID 95 (W): C 176.030 176.030 175.344 0.686 RESID 95 (W): CA 57.140 57.140 56.783 0.357 RESID 95 (W): CB 29.200 29.200 31.285 -2.085 RESID 95 (W): H 7.860 7.860 8.082 -0.222 RESID 96 (I): N 121.800 121.800 122.331 -0.531 RESID 96 (I): HA 3.980 3.980 4.556 -0.576 RESID 96 (I): C 175.910 175.910 175.439 0.471 RESID 96 (I): CA 61.100 61.100 61.493 -0.393 RESID 96 (I): CB 38.730 38.730 38.578 0.152 RESID 96 (I): H 7.710 7.710 8.514 -0.804 RESID 97 (T): N 118.290 118.290 121.659 -3.369 RESID 97 (T): HA 4.190 4.190 4.497 -0.307 RESID 97 (T): C 174.030 174.030 173.347 0.683 RESID 97 (T): CA 61.670 61.670 61.668 0.002 RESID 97 (T): CB 69.620 69.620 69.343 0.277 RESID 97 (T): H 8.010 8.010 8.478 -0.468 RESID 98 (L): N 125.090 125.090 123.408 1.682 RESID 98 (L): HA 4.240 4.240 4.702 -0.462 RESID 98 (L): C 176.990 176.990 176.829 0.161 RESID 98 (L): CA 55.040 55.040 54.303 0.737 RESID 98 (L): CB 42.270 42.270 43.525 -1.255 RESID 98 (L): H 8.120 8.120 8.402 -0.282 RESID 99 (E): N 122.400 122.400 120.369 2.031 RESID 99 (E): HA 4.150 4.150 4.015 0.135 RESID 99 (E): C 175.280 175.280 176.140 -0.860 RESID 99 (E): CA 56.480 56.480 57.431 -0.951 RESID 99 (E): CB 29.900 29.900 28.581 1.319 RESID 99 (E): H 8.240 8.240 8.558 -0.318 N HA C CA CB H RESID 7 (D): 4.808 0.578 0.306 -0.449 0.255 0.465 RESID 8 (P): ----- -0.113 0.728 -0.568 0.016 ----- RESID 9 (F): 4.838 -0.330 1.809 0.583 0.368 1.552 RESID 10 (T): 1.903 0.075 0.616 -0.266 1.489 0.365 RESID 11 (E): 1.924 -0.233 0.110 0.274 -0.583 -0.219 RESID 12 (S): -0.316 -0.425 0.382 0.992 -0.303 -0.300 RESID 13 (L): -2.114 -0.246 -0.708 0.102 0.034 -0.660 RESID 14 (K): 0.854 -0.131 1.076 0.356 1.487 -0.032 RESID 15 (E): 1.092 -0.357 0.668 0.726 ----- 0.375 RESID 16 (I): -3.906 -0.303 0.217 0.168 1.365 -0.489 RESID 17 (E): -0.033 -0.177 -0.168 -0.132 ----- -0.198 RESID 18 (T): 1.767 -0.337 -0.552 -0.190 0.485 0.128 RESID 19 (R): 1.051 0.421 ----- -2.451 0.342 -0.198 RESID 20 (P): ----- -0.179 -0.131 0.740 -0.421 ----- RESID 21 (G): 0.261 ----- 0.188 0.330 ----- 0.368 RESID 22 (S): -0.410 0.165 0.198 -0.085 1.485 -0.057 RESID 23 (I): 3.294 0.388 0.515 -0.474 -0.299 0.215 RESID 24 (V): -3.921 0.104 -0.608 -0.423 -0.164 0.156 RESID 25 (R): -4.848 0.529 0.397 -0.820 0.265 -0.441 RESID 26 (G): -2.054 ----- -0.955 0.376 ----- 0.519 RESID 27 (V): -0.718 0.377 1.331 -0.776 -0.257 -0.123 RESID 28 (V): -1.465 -0.249 -0.077 0.022 0.931 0.405 RESID 29 (V): 1.293 0.029 -0.067 -0.403 1.132 0.920 RESID 30 (A): -0.666 -0.144 -0.506 0.477 0.281 0.143 RESID 31 (I): -1.959 -0.050 -0.935 1.676 3.286 -0.010 RESID 32 (D): 0.198 0.170 -1.858 -2.219 0.602 0.630 RESID 33 (K): 0.556 -0.457 -0.332 0.381 -2.067 -0.002 RESID 34 (D): -1.206 -0.117 0.708 0.161 -0.300 0.359 RESID 35 (V): 6.748 0.127 -1.974 1.457 1.902 0.645 RESID 36 (V): 6.651 -0.139 -0.442 -0.233 -1.724 0.133 RESID 37 (L): -0.502 0.343 0.536 -1.054 -0.295 -0.274 RESID 38 (V): 1.759 0.106 0.671 -0.606 -0.997 1.090 RESID 39 (D): 2.683 -0.100 0.233 0.225 -1.502 0.471 RESID 40 (A): 2.716 0.126 -0.496 -1.290 -0.039 0.764 RESID 41 (G): 0.378 ----- 0.548 0.621 ----- 0.304 RESID 42 (L): 1.765 -0.456 1.452 0.597 -1.938 -0.256 RESID 43 (K): 0.620 -0.340 -0.506 1.312 -1.058 -0.016 RESID 44 (S): -6.657 -0.071 -0.284 -1.549 1.445 -0.493 RESID 45 (E): -3.405 0.193 -0.190 0.224 -0.157 0.185 RESID 46 (S): -1.785 0.166 -2.015 -0.166 1.032 0.821 RESID 47 (A): -1.790 0.533 -0.395 -1.437 0.115 -0.028 RESID 48 (I): 1.657 0.069 -0.131 0.349 -0.396 0.996 RESID 49 (P): ----- -0.133 0.199 1.218 0.668 ----- RESID 50 (A): -2.898 -0.210 -0.398 -0.665 -0.792 -0.014 RESID 51 (E): -0.971 -0.278 0.136 -0.303 0.162 -0.206 RESID 52 (Q): -0.872 -0.222 -1.324 0.127 -1.131 -0.384 RESID 53 (F): -1.367 0.293 -2.447 -2.900 0.951 0.580 RESID 54 (K): 0.549 0.434 1.229 -0.158 1.367 -1.255 RESID 55 (N): 3.270 -0.211 0.460 -1.470 -1.149 0.584 RESID 56 (A): 0.732 -0.095 -0.570 -0.156 -0.290 -0.234 RESID 57 (Q): -1.949 0.109 -1.151 -0.218 -0.138 -0.842 RESID 58 (G): 0.835 ----- -0.172 -0.007 ----- 0.192 RESID 59 (E): -0.127 -0.065 0.093 -0.367 0.381 -0.371 RESID 60 (L): -3.193 0.107 -0.213 -1.143 0.791 -0.002 RESID 61 (E): -0.153 0.249 -0.630 -2.232 0.350 -0.101 RESID 62 (I): 2.213 -0.031 -2.129 -0.032 1.041 -0.545 RESID 63 (Q): 0.760 -0.120 0.786 -0.859 0.163 0.442 RESID 64 (V): 0.749 -0.352 0.352 0.171 0.055 -0.117 RESID 65 (G): 0.753 ----- -0.132 -0.152 ----- 0.386 RESID 66 (D): -2.113 -0.187 -0.353 0.287 -0.717 -0.255 RESID 67 (E): -2.662 0.903 0.922 -2.233 0.979 -0.270 RESID 68 (V): -2.711 0.067 -0.902 -0.587 0.323 0.593 RESID 69 (D): -1.140 0.247 0.450 0.317 0.086 -0.150 RESID 70 (V): -1.573 -0.150 -1.391 -0.109 -0.182 0.261 RESID 71 (A): 0.680 0.405 0.243 -1.154 -0.413 0.104 RESID 72 (L): 1.770 0.081 ----- -1.394 -0.293 -0.146 RESID 73 (D): 2.978 -0.245 1.132 0.640 ----- 0.721 RESID 74 (A): -3.167 -0.236 1.321 0.327 0.327 -0.345 RESID 75 (V): -0.264 -0.310 1.578 0.562 -1.148 0.352 RESID 76 (E): -1.284 -0.284 0.235 0.576 -0.301 -0.052 RESID 77 (D): 1.715 -0.084 0.171 -0.389 -0.055 -0.173 RESID 78 (G): -0.040 ----- 1.292 0.652 ----- -0.356 RESID 79 (F): 0.829 -0.539 1.521 0.573 -0.692 0.358 RESID 80 (G): -2.344 ----- 1.090 -0.086 ----- -0.113 RESID 81 (E): -1.977 -0.328 0.717 0.628 0.186 -0.170 RESID 82 (T): 2.765 -0.233 0.313 1.035 0.025 -0.030 RESID 83 (L): 2.897 -0.357 2.083 1.370 0.563 -0.178 RESID 84 (L): 0.275 -0.469 ----- 1.023 ----- 0.740 RESID 85 (S): -0.024 -0.418 ----- 1.158 -2.036 -0.168 RESID 87 (E): 1.507 -0.008 ----- ----- ----- -0.244 RESID 88 (K): 1.864 -0.139 0.037 ----- ----- 0.220 RESID 89 (A): 2.387 -0.033 1.343 -0.242 0.250 0.332 RESID 90 (K): -4.404 -0.467 0.384 0.819 -1.832 -0.336 RESID 91 (R): -2.688 -0.540 ----- 1.237 -0.809 -0.431 RESID 92 (H): ----- -0.407 ----- 1.437 -0.370 ----- RESID 93 (E): -1.895 -0.194 0.643 -0.275 0.113 -0.611 RESID 94 (A): -6.274 -0.512 1.554 1.175 -0.133 -0.296 RESID 95 (W): -1.706 -0.266 0.686 0.357 -2.085 -0.222 RESID 96 (I): -0.531 -0.576 0.471 -0.393 0.152 -0.804 RESID 97 (T): -3.369 -0.307 0.683 0.002 0.277 -0.468 RESID 98 (L): 1.682 -0.462 0.161 0.737 -1.255 -0.282 RESID 99 (E): 2.031 0.135 -0.860 -0.951 1.319 -0.318 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 89 Average Difference: 0.088 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 100 Average Difference: 0.077 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 86 Average Difference: -0.118 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 91 Average Difference: 0.063 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 80 Average Difference: -0.008 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 89 Average Difference: -0.042 +/- 0.464 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 122.308 -2.898 RESID 6 (I): HA 4.100 4.100 4.370 -0.270 RESID 6 (I): C 175.700 175.700 174.943 0.757 RESID 6 (I): CA 60.890 60.890 61.502 -0.612 RESID 6 (I): CB 39.080 39.080 39.035 0.045 RESID 6 (I): H 8.360 8.360 8.463 -0.103 RESID 7 (D): N 126.100 126.100 125.032 1.068 RESID 7 (D): HA 4.800 4.800 4.839 -0.039 RESID 7 (D): C 174.610 174.610 175.038 -0.428 RESID 7 (D): CA 51.910 51.910 53.274 -1.364 RESID 7 (D): CB 41.240 41.240 40.597 0.643 RESID 7 (D): H 8.420 8.420 8.580 -0.160 RESID 8 (P): HA 4.240 4.240 4.506 -0.266 RESID 8 (P): C 177.110 177.110 176.584 0.526 RESID 8 (P): CA 63.540 63.540 63.776 -0.236 RESID 8 (P): CB 31.880 31.880 32.192 -0.312 RESID 9 (F): N 119.020 119.020 114.021 4.999 RESID 9 (F): HA 4.490 4.490 4.755 -0.265 RESID 9 (F): C 176.380 176.380 173.444 2.936 RESID 9 (F): CA 58.320 58.320 56.135 2.185 RESID 9 (F): CB 38.770 38.770 40.481 -1.711 RESID 9 (F): H 8.210 8.210 7.756 0.454 RESID 10 (T): N 115.230 115.230 113.825 1.405 RESID 10 (T): HA 4.110 4.110 4.027 0.083 RESID 10 (T): C 174.660 174.660 174.307 0.353 RESID 10 (T): CA 62.490 62.490 61.326 1.164 RESID 10 (T): CB 69.550 69.550 69.213 0.337 RESID 10 (T): H 7.740 7.740 8.372 -0.632 RESID 11 (E): N 122.990 122.990 121.552 1.438 RESID 11 (E): HA 4.120 4.120 4.454 -0.334 RESID 11 (E): C 176.620 176.620 175.767 0.853 RESID 11 (E): CA 56.920 56.920 56.624 0.296 RESID 11 (E): CB 29.900 29.900 30.512 -0.612 RESID 11 (E): H 8.170 8.170 8.140 0.030 RESID 12 (S): N 116.410 116.410 113.374 3.036 RESID 12 (S): HA 4.290 4.290 4.692 -0.402 RESID 12 (S): C 174.570 174.570 172.935 1.635 RESID 12 (S): CA 58.540 58.540 57.855 0.685 RESID 12 (S): CB 63.460 63.460 64.376 -0.916 RESID 12 (S): H 8.150 8.150 8.382 -0.232 RESID 13 (L): N 123.780 123.780 122.724 1.056 RESID 13 (L): HA 4.210 4.210 4.578 -0.368 RESID 13 (L): C 177.370 177.370 176.009 1.361 RESID 13 (L): CA 55.240 55.240 55.034 0.206 RESID 13 (L): CB 42.060 42.060 42.426 -0.366 RESID 13 (L): H 8.050 8.050 8.437 -0.387 RESID 14 (K): N 121.430 121.430 126.428 -4.998 RESID 14 (K): HA 4.160 4.160 4.448 -0.288 RESID 14 (K): C 176.560 176.560 174.807 1.753 RESID 14 (K): CA 56.340 56.340 56.324 0.016 RESID 14 (K): CB 32.950 32.950 33.095 -0.145 RESID 14 (K): H 8.030 8.030 8.699 -0.669 RESID 15 (E): N 121.690 121.690 122.484 -0.794 RESID 15 (E): HA 4.160 4.160 4.555 -0.395 RESID 15 (E): C 176.410 176.410 175.384 1.026 RESID 15 (E): CA 56.530 56.530 55.556 0.974 RESID 15 (E): H 8.230 8.230 8.183 0.047 RESID 16 (I): N 121.200 121.200 123.835 -2.635 RESID 16 (I): HA 4.020 4.020 4.425 -0.405 RESID 16 (I): C 176.160 176.160 175.806 0.354 RESID 16 (I): CA 61.130 61.130 60.315 0.815 RESID 16 (I): CB 38.830 38.830 38.674 0.156 RESID 16 (I): H 8.010 8.010 8.437 -0.427 RESID 17 (E): N 124.670 124.670 125.628 -0.958 RESID 17 (E): HA 4.240 4.240 4.567 -0.327 RESID 17 (E): C 176.310 176.310 175.472 0.838 RESID 17 (E): CA 56.410 56.410 56.217 0.194 RESID 17 (E): H 8.340 8.340 8.703 -0.363 RESID 18 (T): N 116.050 116.050 114.610 1.440 RESID 18 (T): HA 4.200 4.200 4.605 -0.405 RESID 18 (T): C 174.110 174.110 173.765 0.345 RESID 18 (T): CA 61.570 61.570 61.552 0.018 RESID 18 (T): CB 69.720 69.720 69.159 0.561 RESID 18 (T): H 8.090 8.090 7.854 0.236 RESID 19 (R): N 124.910 124.910 122.163 2.747 RESID 19 (R): HA 4.530 4.530 4.825 -0.295 RESID 19 (R): CA 53.920 53.920 54.178 -0.258 RESID 19 (R): CB 30.080 30.080 30.743 -0.663 RESID 19 (R): H 8.350 8.350 8.168 0.182 RESID 20 (P): HA 4.320 4.320 4.909 -0.589 RESID 20 (P): C 177.240 177.240 175.964 1.276 RESID 20 (P): CA 63.420 63.420 62.680 0.740 RESID 20 (P): CB 31.980 31.980 32.233 -0.253 RESID 21 (G): N 109.690 109.690 106.860 2.830 RESID 21 (G): C 173.990 173.990 173.808 0.182 RESID 21 (G): CA 45.090 45.090 44.450 0.640 RESID 21 (G): H 8.460 8.460 8.204 0.256 RESID 22 (S): N 115.170 115.170 121.924 -6.754 RESID 22 (S): HA 4.380 4.380 4.712 -0.332 RESID 22 (S): C 173.110 173.110 173.123 -0.013 RESID 22 (S): CA 58.540 58.540 57.664 0.876 RESID 22 (S): CB 64.060 64.060 63.209 0.851 RESID 22 (S): H 8.100 8.100 8.611 -0.511 RESID 23 (I): N 122.590 122.590 121.918 0.672 RESID 23 (I): HA 4.680 4.680 4.251 0.429 RESID 23 (I): C 175.990 175.990 174.996 0.994 RESID 23 (I): CA 59.670 59.670 60.794 -1.123 RESID 23 (I): CB 39.190 39.190 39.901 -0.711 RESID 23 (I): H 7.970 7.970 7.541 0.429 RESID 24 (V): N 123.620 123.620 126.922 -3.302 RESID 24 (V): HA 4.440 4.440 4.409 0.031 RESID 24 (V): C 173.350 173.350 173.920 -0.570 RESID 24 (V): CA 59.600 59.600 59.744 -0.144 RESID 24 (V): CB 35.020 35.020 34.845 0.175 RESID 24 (V): H 8.940 8.940 8.900 0.040 RESID 25 (R): N 123.390 123.390 127.722 -4.332 RESID 25 (R): HA 5.020 5.020 4.480 0.540 RESID 25 (R): C 176.170 176.170 175.656 0.514 RESID 25 (R): CA 54.370 54.370 55.471 -1.101 RESID 25 (R): CB 30.720 30.720 30.673 0.047 RESID 25 (R): H 8.190 8.190 8.629 -0.439 RESID 26 (G): N 111.510 111.510 114.160 -2.650 RESID 26 (G): C 171.120 171.120 171.960 -0.840 RESID 26 (G): CA 43.980 43.980 44.240 -0.260 RESID 26 (G): H 8.890 8.890 8.609 0.281 RESID 27 (V): N 117.440 117.440 118.239 -0.799 RESID 27 (V): HA 4.790 4.790 4.337 0.453 RESID 27 (V): C 175.610 175.610 174.543 1.067 RESID 27 (V): CA 59.800 59.800 61.167 -1.367 RESID 27 (V): CB 35.120 35.120 36.163 -1.043 RESID 27 (V): H 7.750 7.750 7.930 -0.180 RESID 28 (V): N 126.620 126.620 129.036 -2.416 RESID 28 (V): HA 3.790 3.790 4.070 -0.280 RESID 28 (V): C 176.960 176.960 176.770 0.190 RESID 28 (V): CA 63.950 63.950 64.223 -0.273 RESID 28 (V): CB 31.540 31.540 31.087 0.453 RESID 28 (V): H 8.880 8.880 8.071 0.809 RESID 29 (V): N 126.200 126.200 126.226 -0.026 RESID 29 (V): HA 4.310 4.310 4.224 0.086 RESID 29 (V): C 175.550 175.550 175.552 -0.002 RESID 29 (V): CA 62.170 62.170 62.932 -0.762 RESID 29 (V): CB 33.380 33.380 32.310 1.070 RESID 29 (V): H 9.180 9.180 8.283 0.897 RESID 30 (A): N 121.340 121.340 121.262 0.078 RESID 30 (A): HA 4.320 4.320 4.443 -0.123 RESID 30 (A): C 174.320 174.320 174.824 -0.504 RESID 30 (A): CA 52.550 52.550 52.055 0.495 RESID 30 (A): CB 21.890 21.890 21.159 0.731 RESID 30 (A): H 7.660 7.660 7.506 0.154 RESID 31 (I): N 120.290 120.290 122.641 -2.351 RESID 31 (I): HA 4.270 4.270 4.220 0.050 RESID 31 (I): C 174.300 174.300 175.527 -1.227 RESID 31 (I): CA 61.590 61.590 59.824 1.766 RESID 31 (I): CB 41.240 41.240 37.332 3.908 RESID 31 (I): H 8.460 8.460 8.429 0.031 RESID 32 (D): N 128.130 128.130 128.303 -0.173 RESID 32 (D): HA 4.720 4.720 4.531 0.189 RESID 32 (D): C 174.710 174.710 176.770 -2.060 RESID 32 (D): CA 52.700 52.700 55.043 -2.343 RESID 32 (D): CB 42.870 42.870 41.990 0.880 RESID 32 (D): H 8.510 8.510 7.773 0.737 RESID 33 (K): N 118.560 118.560 116.716 1.844 RESID 33 (K): HA 3.750 3.750 4.204 -0.454 RESID 33 (K): C 175.870 175.870 176.282 -0.412 RESID 33 (K): CA 58.740 58.740 58.399 0.341 RESID 33 (K): CB 31.000 31.000 32.946 -1.946 RESID 33 (K): H 8.440 8.440 8.392 0.048 RESID 34 (D): N 116.030 116.030 116.891 -0.861 RESID 34 (D): HA 4.680 4.680 4.909 -0.229 RESID 34 (D): C 176.480 176.480 175.336 1.144 RESID 34 (D): CA 55.130 55.130 54.645 0.485 RESID 34 (D): CB 42.050 42.050 42.954 -0.904 RESID 34 (D): H 8.600 8.600 8.664 -0.064 RESID 35 (V): N 120.740 120.740 114.081 6.659 RESID 35 (V): HA 4.560 4.560 5.000 -0.440 RESID 35 (V): C 172.730 172.730 174.923 -2.193 RESID 35 (V): CA 61.160 61.160 59.778 1.382 RESID 35 (V): CB 36.150 36.150 34.849 1.301 RESID 35 (V): H 8.100 8.100 7.312 0.788 RESID 36 (V): N 125.410 125.410 119.229 6.181 RESID 36 (V): HA 4.180 4.180 4.239 -0.059 RESID 36 (V): C 174.080 174.080 174.830 -0.750 RESID 36 (V): CA 61.010 61.010 61.707 -0.697 RESID 36 (V): CB 33.600 33.600 34.757 -1.157 RESID 36 (V): H 9.040 9.040 8.904 0.136 RESID 37 (L): N 127.340 127.340 129.333 -1.993 RESID 37 (L): HA 5.070 5.070 4.526 0.544 RESID 37 (L): C 176.570 176.570 175.861 0.709 RESID 37 (L): CA 53.290 53.290 54.806 -1.516 RESID 37 (L): CB 43.090 43.090 42.599 0.492 RESID 37 (L): H 8.680 8.680 8.679 0.001 RESID 38 (V): N 123.160 123.160 123.415 -0.255 RESID 38 (V): HA 4.650 4.650 4.458 0.192 RESID 38 (V): C 174.400 174.400 173.885 0.515 RESID 38 (V): CA 59.900 59.900 60.494 -0.594 RESID 38 (V): CB 35.480 35.480 35.782 -0.302 RESID 38 (V): H 9.110 9.110 7.960 1.150 RESID 39 (D): N 124.800 124.800 122.548 2.252 RESID 39 (D): HA 4.860 4.860 4.934 -0.074 RESID 39 (D): C 175.670 175.670 175.440 0.230 RESID 39 (D): CA 52.670 52.670 52.495 0.175 RESID 39 (D): CB 41.180 41.180 42.700 -1.520 RESID 39 (D): H 9.130 9.130 8.650 0.480 RESID 40 (A): N 131.900 131.900 128.576 3.324 RESID 40 (A): HA 4.720 4.720 4.678 0.042 RESID 40 (A): C 176.360 176.360 176.700 -0.340 RESID 40 (A): CA 50.270 50.270 51.510 -1.240 RESID 40 (A): CB 19.180 19.180 19.034 0.146 RESID 40 (A): H 9.200 9.200 8.497 0.703 RESID 41 (G): N 106.920 106.920 106.438 0.482 RESID 41 (G): C 174.910 174.910 174.330 0.580 RESID 41 (G): CA 45.820 45.820 45.162 0.658 RESID 41 (G): H 8.480 8.480 8.182 0.298 RESID 42 (L): N 119.140 119.140 117.082 2.058 RESID 42 (L): HA 4.470 4.470 4.892 -0.422 RESID 42 (L): C 177.120 177.120 175.594 1.526 RESID 42 (L): CA 53.800 53.800 53.166 0.634 RESID 42 (L): CB 41.040 41.040 43.110 -2.070 RESID 42 (L): H 7.530 7.530 7.765 -0.235 RESID 43 (K): N 118.930 118.930 118.158 0.772 RESID 43 (K): HA 3.900 3.900 4.235 -0.335 RESID 43 (K): C 176.330 176.330 177.145 -0.815 RESID 43 (K): CA 58.660 58.660 57.577 1.083 RESID 43 (K): CB 31.770 31.770 32.662 -0.892 RESID 43 (K): H 8.360 8.360 8.428 -0.068 RESID 44 (S): N 110.660 110.660 116.919 -6.259 RESID 44 (S): HA 4.480 4.480 4.484 -0.004 RESID 44 (S): C 173.600 173.600 173.622 -0.022 RESID 44 (S): CA 56.480 56.480 57.598 -1.118 RESID 44 (S): CB 65.010 65.010 63.803 1.207 RESID 44 (S): H 7.410 7.410 7.850 -0.440 RESID 45 (E): N 122.630 122.630 126.646 -4.016 RESID 45 (E): HA 4.290 4.290 4.091 0.199 RESID 45 (E): C 176.430 176.430 176.575 -0.145 RESID 45 (E): CA 57.710 57.710 57.528 0.182 RESID 45 (E): CB 29.650 29.650 29.772 -0.122 RESID 45 (E): H 8.820 8.820 8.702 0.118 RESID 46 (S): N 119.370 119.370 121.859 -2.489 RESID 46 (S): HA 4.530 4.530 4.376 0.154 RESID 46 (S): C 172.070 172.070 174.104 -2.034 RESID 46 (S): CA 58.460 58.460 58.720 -0.260 RESID 46 (S): CB 64.560 64.560 63.312 1.248 RESID 46 (S): H 9.000 9.000 8.180 0.820 RESID 47 (A): N 128.620 128.620 129.732 -1.112 RESID 47 (A): HA 4.820 4.820 4.289 0.531 RESID 47 (A): C 176.140 176.140 176.279 -0.139 RESID 47 (A): CA 50.890 50.890 52.414 -1.524 RESID 47 (A): CB 19.560 19.560 19.303 0.257 RESID 47 (A): H 8.530 8.530 8.649 -0.119 RESID 48 (I): N 125.700 125.700 123.744 1.956 RESID 48 (I): HA 4.650 4.650 4.561 0.089 RESID 48 (I): C 173.370 173.370 173.805 -0.435 RESID 48 (I): CA 57.400 57.400 57.335 0.065 RESID 48 (I): CB 40.920 40.920 41.568 -0.648 RESID 48 (I): H 9.180 9.180 8.050 1.130 RESID 49 (P): HA 4.450 4.450 4.638 -0.188 RESID 49 (P): C 177.590 177.590 177.482 0.108 RESID 49 (P): CA 63.860 63.860 62.699 1.161 RESID 49 (P): CB 32.540 32.540 31.967 0.573 RESID 50 (A): N 125.830 125.830 127.628 -1.798 RESID 50 (A): HA 3.970 3.970 4.268 -0.298 RESID 50 (A): C 178.890 178.890 179.056 -0.166 RESID 50 (A): CA 54.790 54.790 55.311 -0.521 RESID 50 (A): CB 17.960 17.960 18.672 -0.712 RESID 50 (A): H 8.240 8.240 8.252 -0.012 RESID 51 (E): N 115.100 115.100 117.086 -1.986 RESID 51 (E): HA 3.690 3.690 3.962 -0.272 RESID 51 (E): C 177.810 177.810 177.673 0.137 RESID 51 (E): CA 59.070 59.070 58.825 0.245 RESID 51 (E): CB 29.000 29.000 29.175 -0.175 RESID 51 (E): H 8.570 8.570 8.893 -0.323 RESID 52 (Q): N 115.730 115.730 116.587 -0.857 RESID 52 (Q): HA 3.880 3.880 4.158 -0.278 RESID 52 (Q): C 175.860 175.860 177.465 -1.605 RESID 52 (Q): CA 57.540 57.540 57.662 -0.122 RESID 52 (Q): CB 27.890 27.890 29.163 -1.273 RESID 52 (Q): H 7.450 7.450 7.728 -0.278 RESID 53 (F): N 115.730 115.730 116.218 -0.488 RESID 53 (F): HA 4.680 4.680 4.374 0.306 RESID 53 (F): C 174.660 174.660 177.231 -2.571 RESID 53 (F): CA 56.770 56.770 60.002 -3.232 RESID 53 (F): CB 40.270 40.270 39.076 1.194 RESID 53 (F): H 7.850 7.850 7.283 0.567 RESID 54 (K): N 119.700 119.700 118.805 0.895 RESID 54 (K): HA 4.690 4.690 4.328 0.362 RESID 54 (K): C 176.780 176.780 175.716 1.064 RESID 54 (K): CA 56.030 56.030 56.343 -0.313 RESID 54 (K): CB 34.870 34.870 33.630 1.240 RESID 54 (K): H 7.010 7.010 8.193 -1.183 RESID 55 (N): N 120.160 120.160 116.621 3.539 RESID 55 (N): HA 4.660 4.660 4.837 -0.177 RESID 55 (N): C 177.610 177.610 176.791 0.819 RESID 55 (N): CA 50.740 50.740 51.996 -1.256 RESID 55 (N): CB 38.610 38.610 40.267 -1.657 RESID 55 (N): H 8.540 8.540 7.957 0.583 RESID 56 (A): N 120.710 120.710 121.116 -0.406 RESID 56 (A): HA 4.040 4.040 4.128 -0.088 RESID 56 (A): C 178.550 178.550 178.695 -0.145 RESID 56 (A): CA 54.550 54.550 54.661 -0.111 RESID 56 (A): CB 18.030 18.030 18.740 -0.710 RESID 56 (A): H 8.430 8.430 8.663 -0.233 RESID 57 (Q): N 114.930 114.930 117.504 -2.574 RESID 57 (Q): HA 4.310 4.310 4.222 0.088 RESID 57 (Q): C 176.090 176.090 176.616 -0.526 RESID 57 (Q): CA 55.810 55.810 56.133 -0.323 RESID 57 (Q): CB 28.660 28.660 28.633 0.027 RESID 57 (Q): H 7.590 7.590 8.162 -0.572 RESID 58 (G): N 107.910 107.910 106.727 1.183 RESID 58 (G): C 173.640 173.640 173.433 0.207 RESID 58 (G): CA 45.400 45.400 44.706 0.694 RESID 58 (G): H 8.160 8.160 7.658 0.502 RESID 59 (E): N 119.720 119.720 119.017 0.703 RESID 59 (E): HA 4.340 4.340 4.525 -0.185 RESID 59 (E): C 175.790 175.790 175.391 0.399 RESID 59 (E): CA 54.330 54.330 55.117 -0.787 RESID 59 (E): CB 30.790 30.790 32.843 -2.053 RESID 59 (E): H 7.720 7.720 7.962 -0.242 RESID 60 (L): N 123.030 123.030 126.465 -3.435 RESID 60 (L): HA 4.300 4.300 4.276 0.024 RESID 60 (L): C 177.670 177.670 177.691 -0.021 RESID 60 (L): CA 55.000 55.000 56.054 -1.054 RESID 60 (L): CB 43.000 43.000 42.295 0.705 RESID 60 (L): H 8.710 8.710 8.790 -0.080 RESID 61 (E): N 123.570 123.570 123.547 0.023 RESID 61 (E): HA 4.380 4.380 4.119 0.261 RESID 61 (E): C 175.390 175.390 176.052 -0.662 RESID 61 (E): CA 55.860 55.860 58.109 -2.249 RESID 61 (E): CB 30.200 30.200 29.838 0.362 RESID 61 (E): H 8.800 8.800 8.671 0.129 RESID 62 (I): N 113.670 113.670 112.570 1.100 RESID 62 (I): HA 4.430 4.430 4.697 -0.267 RESID 62 (I): C 172.590 172.590 174.595 -2.005 RESID 62 (I): CA 58.980 58.980 59.187 -0.207 RESID 62 (I): CB 41.870 41.870 41.730 0.140 RESID 62 (I): H 6.790 6.790 7.385 -0.595 RESID 63 (Q): N 119.490 119.490 119.474 0.016 RESID 63 (Q): HA 4.380 4.380 4.452 -0.072 RESID 63 (Q): C 175.070 175.070 174.202 0.868 RESID 63 (Q): CA 53.230 53.230 54.483 -1.253 RESID 63 (Q): CB 32.650 32.650 32.245 0.405 RESID 63 (Q): H 8.380 8.380 7.728 0.652 RESID 64 (V): N 120.770 120.770 120.639 0.131 RESID 64 (V): HA 3.090 3.090 3.405 -0.315 RESID 64 (V): C 177.130 177.130 177.309 -0.179 RESID 64 (V): CA 65.610 65.610 64.648 0.962 RESID 64 (V): CB 31.120 31.120 30.606 0.514 RESID 64 (V): H 8.370 8.370 8.503 -0.133 RESID 65 (G): N 116.720 116.720 116.265 0.455 RESID 65 (G): C 174.150 174.150 174.222 -0.072 RESID 65 (G): CA 44.410 44.410 44.712 -0.302 RESID 65 (G): H 8.870 8.870 8.577 0.293 RESID 66 (D): N 121.340 121.340 124.364 -3.024 RESID 66 (D): HA 4.490 4.490 4.628 -0.138 RESID 66 (D): C 175.190 175.190 175.790 -0.600 RESID 66 (D): CA 54.780 54.780 54.005 0.775 RESID 66 (D): CB 40.930 40.930 40.791 0.139 RESID 66 (D): H 7.810 7.810 8.266 -0.456 RESID 67 (E): N 119.480 119.480 123.995 -4.515 RESID 67 (E): HA 5.140 5.140 4.166 0.974 RESID 67 (E): C 176.490 176.490 175.681 0.809 RESID 67 (E): CA 54.950 54.950 57.445 -2.495 RESID 67 (E): CB 31.210 31.210 30.002 1.208 RESID 67 (E): H 8.320 8.320 8.560 -0.240 RESID 68 (V): N 116.520 116.520 120.129 -3.609 RESID 68 (V): HA 4.510 4.510 4.688 -0.178 RESID 68 (V): C 173.620 173.620 174.346 -0.726 RESID 68 (V): CA 58.880 58.880 59.437 -0.556 RESID 68 (V): CB 35.940 35.940 36.032 -0.092 RESID 68 (V): H 8.690 8.690 8.122 0.568 RESID 69 (D): N 122.790 122.790 119.918 2.872 RESID 69 (D): HA 5.130 5.130 4.974 0.156 RESID 69 (D): C 175.910 175.910 175.363 0.547 RESID 69 (D): CA 53.870 53.870 52.752 1.118 RESID 69 (D): CB 41.640 41.640 42.556 -0.916 RESID 69 (D): H 8.280 8.280 8.395 -0.115 RESID 70 (V): N 120.490 120.490 121.735 -1.245 RESID 70 (V): HA 4.280 4.280 4.353 -0.073 RESID 70 (V): C 173.530 173.530 174.979 -1.449 RESID 70 (V): CA 60.120 60.120 60.421 -0.301 RESID 70 (V): CB 34.830 34.830 35.063 -0.233 RESID 70 (V): H 9.090 9.090 8.654 0.436 RESID 71 (A): N 127.580 127.580 128.219 -0.639 RESID 71 (A): HA 4.660 4.660 4.251 0.409 RESID 71 (A): C 177.380 177.380 177.251 0.129 RESID 71 (A): CA 50.930 50.930 51.285 -0.354 RESID 71 (A): CB 18.800 18.800 19.104 -0.304 RESID 71 (A): H 8.460 8.460 8.233 0.227 RESID 72 (L): N 124.200 124.200 126.079 -1.879 RESID 72 (L): HA 4.230 4.230 4.203 0.027 RESID 72 (L): CA 55.090 55.090 56.601 -1.511 RESID 72 (L): CB 42.450 42.450 42.367 0.083 RESID 72 (L): H 8.390 8.390 8.344 0.046 RESID 73 (D): N 119.980 119.980 127.216 -7.236 RESID 73 (D): HA 4.450 4.450 4.635 -0.184 RESID 73 (D): C 175.910 175.910 174.543 1.367 RESID 73 (D): CA 54.480 54.480 53.195 1.285 RESID 73 (D): H 8.440 8.440 8.179 0.261 RESID 74 (A): N 122.830 122.830 123.425 -0.595 RESID 74 (A): HA 4.240 4.240 4.650 -0.410 RESID 74 (A): C 177.690 177.690 177.501 0.189 RESID 74 (A): CA 52.360 52.360 51.464 0.896 RESID 74 (A): CB 19.330 19.330 20.016 -0.686 RESID 74 (A): H 7.920 7.920 8.101 -0.181 RESID 75 (V): N 118.360 118.360 121.067 -2.707 RESID 75 (V): HA 3.970 3.970 4.346 -0.376 RESID 75 (V): C 176.370 176.370 176.121 0.249 RESID 75 (V): CA 62.260 62.260 60.991 1.269 RESID 75 (V): CB 32.770 32.770 33.019 -0.249 RESID 75 (V): H 7.840 7.840 8.152 -0.312 RESID 76 (E): N 123.790 123.790 120.331 3.459 RESID 76 (E): HA 4.150 4.150 4.200 -0.050 RESID 76 (E): C 176.320 176.320 175.952 0.368 RESID 76 (E): CA 56.600 56.600 56.598 0.002 RESID 76 (E): CB 30.150 30.150 30.401 -0.251 RESID 76 (E): H 8.380 8.380 8.362 0.018 RESID 77 (D): N 121.320 121.320 120.904 0.416 RESID 77 (D): HA 4.450 4.450 4.492 -0.042 RESID 77 (D): C 176.740 176.740 175.568 1.172 RESID 77 (D): CA 54.530 54.530 53.660 0.870 RESID 77 (D): CB 41.230 41.230 41.547 -0.317 RESID 77 (D): H 8.270 8.270 8.298 -0.028 RESID 78 (G): N 108.570 108.570 107.293 1.277 RESID 78 (G): C 174.350 174.350 172.714 1.636 RESID 78 (G): CA 45.390 45.390 44.446 0.944 RESID 78 (G): H 8.180 8.180 8.273 -0.093 RESID 79 (F): N 119.990 119.990 118.935 1.055 RESID 79 (F): HA 4.510 4.510 4.742 -0.232 RESID 79 (F): C 176.430 176.430 176.138 0.292 RESID 79 (F): CA 58.150 58.150 57.581 0.569 RESID 79 (F): CB 39.300 39.300 40.046 -0.746 RESID 79 (F): H 8.090 8.090 8.566 -0.476 RESID 80 (G): N 110.050 110.050 113.297 -3.247 RESID 80 (G): C 174.200 174.200 174.582 -0.382 RESID 80 (G): CA 45.390 45.390 45.133 0.257 RESID 80 (G): H 8.320 8.320 8.567 -0.247 RESID 81 (E): N 120.580 120.580 121.334 -0.754 RESID 81 (E): HA 4.240 4.240 4.625 -0.385 RESID 81 (E): C 176.940 176.940 175.927 1.013 RESID 81 (E): CA 56.710 56.710 56.022 0.688 RESID 81 (E): CB 30.200 30.200 30.696 -0.496 RESID 81 (E): H 8.180 8.180 8.210 -0.030 RESID 82 (T): N 114.960 114.960 116.050 -1.090 RESID 82 (T): HA 4.230 4.230 4.444 -0.214 RESID 82 (T): C 174.810 174.810 174.589 0.221 RESID 82 (T): CA 62.230 62.230 60.939 1.291 RESID 82 (T): CB 69.830 69.830 69.824 0.006 RESID 82 (T): H 8.180 8.180 8.364 -0.184 RESID 83 (L): N 123.940 123.940 124.792 -0.852 RESID 83 (L): HA 4.200 4.200 4.388 -0.188 RESID 83 (L): C 177.640 177.640 176.110 1.530 RESID 83 (L): CA 55.940 55.940 55.221 0.719 RESID 83 (L): CB 42.060 42.060 42.248 -0.188 RESID 83 (L): H 8.170 8.170 8.286 -0.116 RESID 84 (L): N 121.100 121.100 125.893 -4.793 RESID 84 (L): HA 4.230 4.230 4.627 -0.397 RESID 84 (L): CA 55.800 55.800 54.390 1.410 RESID 84 (L): H 8.090 8.090 8.165 -0.075 RESID 85 (S): N 116.980 116.980 118.376 -1.396 RESID 85 (S): HA 4.310 4.310 4.613 -0.303 RESID 85 (S): CA 58.740 58.740 58.237 0.503 RESID 85 (S): CB 63.630 63.630 63.987 -0.357 RESID 85 (S): H 8.260 8.260 8.475 -0.215 RESID 87 (E): N 120.310 120.310 121.342 -1.032 RESID 87 (E): HA 4.170 4.170 4.075 0.095 RESID 87 (E): H 8.120 8.120 8.627 -0.507 RESID 88 (K): N 120.780 120.780 119.668 1.112 RESID 88 (K): HA 4.040 4.040 4.087 -0.047 RESID 88 (K): C 175.640 175.640 177.372 -1.732 RESID 88 (K): H 8.080 8.080 8.088 -0.008 RESID 89 (A): N 124.250 124.250 119.971 4.279 RESID 89 (A): HA 4.150 4.150 4.099 0.051 RESID 89 (A): C 178.150 178.150 177.472 0.678 RESID 89 (A): CA 52.860 52.860 53.362 -0.502 RESID 89 (A): CB 18.950 18.950 19.106 -0.156 RESID 89 (A): H 8.310 8.310 7.585 0.725 RESID 90 (K): N 119.430 119.430 114.930 4.500 RESID 90 (K): HA 4.110 4.110 3.853 0.257 RESID 90 (K): C 176.890 176.890 175.019 1.871 RESID 90 (K): CA 56.630 56.630 56.687 -0.057 RESID 90 (K): CB 32.690 32.690 30.250 2.440 RESID 90 (K): H 7.940 7.940 7.718 0.222 RESID 91 (R): N 121.080 121.080 119.786 1.294 RESID 91 (R): HA 4.130 4.130 4.069 0.061 RESID 91 (R): CA 56.510 56.510 56.145 0.365 RESID 91 (R): CB 30.450 30.450 30.414 0.036 RESID 91 (R): H 8.050 8.050 7.876 0.174 RESID 92 (H): HA 4.390 4.390 4.821 -0.431 RESID 92 (H): CA 56.660 56.660 54.657 2.003 RESID 92 (H): CB 30.480 30.480 31.048 -0.568 RESID 93 (E): N 121.620 121.620 122.289 -0.669 RESID 93 (E): HA 4.030 4.030 4.197 -0.167 RESID 93 (E): C 176.200 176.200 176.581 -0.381 RESID 93 (E): CA 56.510 56.510 57.666 -1.156 RESID 93 (E): CB 30.100 30.100 30.003 0.097 RESID 93 (E): H 8.220 8.220 8.913 -0.693 RESID 94 (A): N 123.790 123.790 119.349 4.441 RESID 94 (A): HA 4.130 4.130 4.069 0.061 RESID 94 (A): C 177.380 177.380 176.302 1.078 RESID 94 (A): CA 52.680 52.680 53.116 -0.436 RESID 94 (A): CB 18.900 18.900 17.183 1.717 RESID 94 (A): H 8.170 8.170 8.656 -0.486 RESID 95 (W): N 119.340 119.340 117.850 1.490 RESID 95 (W): HA 4.550 4.550 4.823 -0.273 RESID 95 (W): C 176.030 176.030 174.927 1.103 RESID 95 (W): CA 57.140 57.140 56.323 0.817 RESID 95 (W): CB 29.200 29.200 31.552 -2.352 RESID 95 (W): H 7.860 7.860 7.565 0.295 RESID 96 (I): N 121.800 121.800 121.535 0.265 RESID 96 (I): HA 3.980 3.980 4.667 -0.687 RESID 96 (I): C 175.910 175.910 175.225 0.685 RESID 96 (I): CA 61.100 61.100 60.518 0.582 RESID 96 (I): CB 38.730 38.730 40.036 -1.306 RESID 96 (I): H 7.710 7.710 8.362 -0.652 RESID 97 (T): N 118.290 118.290 118.336 -0.046 RESID 97 (T): HA 4.190 4.190 4.671 -0.481 RESID 97 (T): C 174.030 174.030 173.270 0.760 RESID 97 (T): CA 61.670 61.670 61.820 -0.150 RESID 97 (T): CB 69.620 69.620 70.002 -0.382 RESID 97 (T): H 8.010 8.010 8.310 -0.300 RESID 98 (L): N 125.090 125.090 124.757 0.333 RESID 98 (L): HA 4.240 4.240 4.697 -0.457 RESID 98 (L): C 176.990 176.990 177.624 -0.634 RESID 98 (L): CA 55.040 55.040 54.568 0.472 RESID 98 (L): CB 42.270 42.270 43.597 -1.327 RESID 98 (L): H 8.120 8.120 8.122 -0.002 RESID 99 (E): N 122.400 122.400 120.110 2.290 RESID 99 (E): HA 4.150 4.150 4.103 0.047 RESID 99 (E): C 175.280 175.280 176.398 -1.118 RESID 99 (E): CA 56.480 56.480 58.395 -1.915 RESID 99 (E): CB 29.900 29.900 29.719 0.181 RESID 99 (E): H 8.240 8.240 8.583 -0.343 N HA C CA CB H RESID 7 (D): 1.068 -0.039 -0.428 -1.364 0.643 -0.160 RESID 8 (P): ----- -0.266 0.526 -0.236 -0.312 ----- RESID 9 (F): 4.999 -0.265 2.936 2.185 -1.711 0.454 RESID 10 (T): 1.405 0.083 0.353 1.164 0.337 -0.632 RESID 11 (E): 1.438 -0.334 0.853 0.296 -0.612 0.030 RESID 12 (S): 3.036 -0.402 1.635 0.685 -0.916 -0.232 RESID 13 (L): 1.056 -0.368 1.361 0.206 -0.366 -0.387 RESID 14 (K): -4.998 -0.288 1.753 0.016 -0.145 -0.669 RESID 15 (E): -0.794 -0.395 1.026 0.974 ----- 0.047 RESID 16 (I): -2.635 -0.405 0.354 0.815 0.156 -0.427 RESID 17 (E): -0.958 -0.327 0.838 0.194 ----- -0.363 RESID 18 (T): 1.440 -0.405 0.345 0.018 0.561 0.236 RESID 19 (R): 2.747 -0.295 ----- -0.258 -0.663 0.182 RESID 20 (P): ----- -0.589 1.276 0.740 -0.253 ----- RESID 21 (G): 2.830 ----- 0.182 0.640 ----- 0.256 RESID 22 (S): -6.754 -0.332 -0.013 0.876 0.851 -0.511 RESID 23 (I): 0.672 0.429 0.994 -1.123 -0.711 0.429 RESID 24 (V): -3.302 0.031 -0.570 -0.144 0.175 0.040 RESID 25 (R): -4.332 0.540 0.514 -1.101 0.047 -0.439 RESID 26 (G): -2.650 ----- -0.840 -0.260 ----- 0.281 RESID 27 (V): -0.799 0.453 1.067 -1.367 -1.043 -0.180 RESID 28 (V): -2.416 -0.280 0.190 -0.273 0.453 0.809 RESID 29 (V): -0.026 0.086 -0.002 -0.762 1.070 0.897 RESID 30 (A): 0.078 -0.123 -0.504 0.495 0.731 0.154 RESID 31 (I): -2.351 0.050 -1.227 1.766 3.908 0.031 RESID 32 (D): -0.173 0.189 -2.060 -2.343 0.880 0.737 RESID 33 (K): 1.844 -0.454 -0.412 0.341 -1.946 0.048 RESID 34 (D): -0.861 -0.229 1.144 0.485 -0.904 -0.064 RESID 35 (V): 6.659 -0.440 -2.193 1.382 1.301 0.788 RESID 36 (V): 6.181 -0.059 -0.750 -0.697 -1.157 0.136 RESID 37 (L): -1.993 0.544 0.709 -1.516 0.492 0.001 RESID 38 (V): -0.255 0.192 0.515 -0.594 -0.302 1.150 RESID 39 (D): 2.252 -0.074 0.230 0.175 -1.520 0.480 RESID 40 (A): 3.324 0.042 -0.340 -1.240 0.146 0.703 RESID 41 (G): 0.482 ----- 0.580 0.658 ----- 0.298 RESID 42 (L): 2.058 -0.422 1.526 0.634 -2.070 -0.235 RESID 43 (K): 0.772 -0.335 -0.815 1.083 -0.892 -0.068 RESID 44 (S): -6.259 -0.004 -0.022 -1.118 1.207 -0.440 RESID 45 (E): -4.016 0.199 -0.145 0.182 -0.122 0.118 RESID 46 (S): -2.489 0.154 -2.034 -0.260 1.248 0.820 RESID 47 (A): -1.112 0.531 -0.139 -1.524 0.257 -0.119 RESID 48 (I): 1.956 0.089 -0.435 0.065 -0.648 1.130 RESID 49 (P): ----- -0.188 0.108 1.161 0.573 ----- RESID 50 (A): -1.798 -0.298 -0.166 -0.521 -0.712 -0.012 RESID 51 (E): -1.986 -0.272 0.137 0.245 -0.175 -0.323 RESID 52 (Q): -0.857 -0.278 -1.605 -0.122 -1.273 -0.278 RESID 53 (F): -0.488 0.306 -2.571 -3.232 1.194 0.567 RESID 54 (K): 0.895 0.362 1.064 -0.313 1.240 -1.183 RESID 55 (N): 3.539 -0.177 0.819 -1.256 -1.657 0.583 RESID 56 (A): -0.406 -0.088 -0.145 -0.111 -0.710 -0.233 RESID 57 (Q): -2.574 0.088 -0.526 -0.323 0.027 -0.572 RESID 58 (G): 1.183 ----- 0.207 0.694 ----- 0.502 RESID 59 (E): 0.703 -0.185 0.399 -0.787 -2.053 -0.242 RESID 60 (L): -3.435 0.024 -0.021 -1.054 0.705 -0.080 RESID 61 (E): 0.023 0.261 -0.662 -2.249 0.362 0.129 RESID 62 (I): 1.100 -0.267 -2.005 -0.207 0.140 -0.595 RESID 63 (Q): 0.016 -0.072 0.868 -1.253 0.405 0.652 RESID 64 (V): 0.131 -0.315 -0.179 0.962 0.514 -0.133 RESID 65 (G): 0.455 ----- -0.072 -0.302 ----- 0.293 RESID 66 (D): -3.024 -0.138 -0.600 0.775 0.139 -0.456 RESID 67 (E): -4.515 0.974 0.809 -2.495 1.208 -0.240 RESID 68 (V): -3.609 -0.178 -0.726 -0.556 -0.092 0.568 RESID 69 (D): 2.872 0.156 0.547 1.118 -0.916 -0.115 RESID 70 (V): -1.245 -0.073 -1.449 -0.301 -0.233 0.436 RESID 71 (A): -0.639 0.409 0.129 -0.354 -0.304 0.227 RESID 72 (L): -1.879 0.027 ----- -1.511 0.083 0.046 RESID 73 (D): -7.236 -0.184 1.367 1.285 ----- 0.261 RESID 74 (A): -0.595 -0.410 0.189 0.896 -0.686 -0.181 RESID 75 (V): -2.707 -0.376 0.249 1.269 -0.249 -0.312 RESID 76 (E): 3.459 -0.050 0.368 0.002 -0.251 0.018 RESID 77 (D): 0.416 -0.042 1.172 0.870 -0.317 -0.028 RESID 78 (G): 1.277 ----- 1.636 0.944 ----- -0.093 RESID 79 (F): 1.055 -0.232 0.292 0.569 -0.746 -0.476 RESID 80 (G): -3.247 ----- -0.382 0.257 ----- -0.247 RESID 81 (E): -0.754 -0.385 1.013 0.688 -0.496 -0.030 RESID 82 (T): -1.090 -0.214 0.221 1.291 0.006 -0.184 RESID 83 (L): -0.852 -0.188 1.530 0.719 -0.188 -0.116 RESID 84 (L): -4.793 -0.397 ----- 1.410 ----- -0.075 RESID 85 (S): -1.396 -0.303 ----- 0.503 -0.357 -0.215 RESID 87 (E): -1.032 0.095 ----- ----- ----- -0.507 RESID 88 (K): 1.112 -0.047 -1.732 ----- ----- -0.008 RESID 89 (A): 4.279 0.051 0.678 -0.502 -0.156 0.725 RESID 90 (K): 4.500 0.257 1.871 -0.057 2.440 0.222 RESID 91 (R): 1.294 0.061 ----- 0.365 0.036 0.174 RESID 92 (H): ----- -0.431 ----- 2.003 -0.568 ----- RESID 93 (E): -0.669 -0.167 -0.381 -1.156 0.097 -0.693 RESID 94 (A): 4.441 0.061 1.078 -0.436 1.717 -0.486 RESID 95 (W): 1.490 -0.273 1.103 0.817 -2.352 0.295 RESID 96 (I): 0.265 -0.687 0.685 0.582 -1.306 -0.652 RESID 97 (T): -0.046 -0.481 0.760 -0.150 -0.382 -0.300 RESID 98 (L): 0.333 -0.457 -0.634 0.472 -1.327 -0.002 RESID 99 (E): 2.290 0.047 -1.118 -1.915 0.181 -0.343 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 89 Average Difference: 0.219 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 100 Average Difference: 0.092 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 86 Average Difference: -0.152 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 91 Average Difference: 0.022 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 80 Average Difference: 0.103 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 89 Average Difference: -0.017 +/- 0.441 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 121.580 -2.170 RESID 6 (I): HA 4.100 4.100 4.385 -0.285 RESID 6 (I): C 175.700 175.700 175.278 0.422 RESID 6 (I): CA 60.890 60.890 60.751 0.140 RESID 6 (I): CB 39.080 39.080 37.949 1.131 RESID 6 (I): H 8.360 8.360 8.203 0.157 RESID 7 (D): N 126.100 126.100 128.334 -2.234 RESID 7 (D): HA 4.800 4.800 4.763 0.037 RESID 7 (D): C 174.610 174.610 174.875 -0.265 RESID 7 (D): CA 51.910 51.910 53.092 -1.182 RESID 7 (D): CB 41.240 41.240 42.665 -1.425 RESID 7 (D): H 8.420 8.420 8.693 -0.273 RESID 8 (P): HA 4.240 4.240 4.495 -0.255 RESID 8 (P): C 177.110 177.110 176.635 0.475 RESID 8 (P): CA 63.540 63.540 63.530 0.010 RESID 8 (P): CB 31.880 31.880 32.053 -0.173 RESID 9 (F): N 119.020 119.020 116.851 2.169 RESID 9 (F): HA 4.490 4.490 4.680 -0.190 RESID 9 (F): C 176.380 176.380 173.208 3.172 RESID 9 (F): CA 58.320 58.320 56.348 1.972 RESID 9 (F): CB 38.770 38.770 40.591 -1.821 RESID 9 (F): H 8.210 8.210 7.273 0.937 RESID 10 (T): N 115.230 115.230 113.168 2.062 RESID 10 (T): HA 4.110 4.110 4.362 -0.252 RESID 10 (T): C 174.660 174.660 173.416 1.244 RESID 10 (T): CA 62.490 62.490 61.661 0.829 RESID 10 (T): CB 69.550 69.550 69.658 -0.108 RESID 10 (T): H 7.740 7.740 8.305 -0.565 RESID 11 (E): N 122.990 122.990 122.844 0.146 RESID 11 (E): HA 4.120 4.120 4.523 -0.403 RESID 11 (E): C 176.620 176.620 175.848 0.772 RESID 11 (E): CA 56.920 56.920 55.711 1.209 RESID 11 (E): CB 29.900 29.900 31.694 -1.794 RESID 11 (E): H 8.170 8.170 8.239 -0.069 RESID 12 (S): N 116.410 116.410 113.794 2.616 RESID 12 (S): HA 4.290 4.290 4.152 0.138 RESID 12 (S): C 174.570 174.570 174.646 -0.076 RESID 12 (S): CA 58.540 58.540 58.285 0.255 RESID 12 (S): CB 63.460 63.460 62.658 0.802 RESID 12 (S): H 8.150 8.150 8.813 -0.663 RESID 13 (L): N 123.780 123.780 120.818 2.962 RESID 13 (L): HA 4.210 4.210 4.286 -0.076 RESID 13 (L): C 177.370 177.370 178.216 -0.846 RESID 13 (L): CA 55.240 55.240 56.290 -1.050 RESID 13 (L): CB 42.060 42.060 42.342 -0.282 RESID 13 (L): H 8.050 8.050 8.310 -0.261 RESID 14 (K): N 121.430 121.430 120.996 0.434 RESID 14 (K): HA 4.160 4.160 4.538 -0.378 RESID 14 (K): C 176.560 176.560 175.527 1.033 RESID 14 (K): CA 56.340 56.340 56.251 0.089 RESID 14 (K): CB 32.950 32.950 32.048 0.902 RESID 14 (K): H 8.030 8.030 7.849 0.181 RESID 15 (E): N 121.690 121.690 119.869 1.821 RESID 15 (E): HA 4.160 4.160 4.478 -0.318 RESID 15 (E): C 176.410 176.410 175.003 1.407 RESID 15 (E): CA 56.530 56.530 56.012 0.518 RESID 15 (E): H 8.230 8.230 7.757 0.473 RESID 16 (I): N 121.200 121.200 125.309 -4.109 RESID 16 (I): HA 4.020 4.020 4.457 -0.437 RESID 16 (I): C 176.160 176.160 175.696 0.464 RESID 16 (I): CA 61.130 61.130 61.729 -0.599 RESID 16 (I): CB 38.830 38.830 38.233 0.597 RESID 16 (I): H 8.010 8.010 8.749 -0.739 RESID 17 (E): N 124.670 124.670 126.611 -1.941 RESID 17 (E): HA 4.240 4.240 4.507 -0.267 RESID 17 (E): C 176.310 176.310 175.966 0.344 RESID 17 (E): CA 56.410 56.410 55.606 0.804 RESID 17 (E): H 8.340 8.340 8.793 -0.453 RESID 18 (T): N 116.050 116.050 112.473 3.577 RESID 18 (T): HA 4.200 4.200 4.529 -0.329 RESID 18 (T): C 174.110 174.110 174.146 -0.036 RESID 18 (T): CA 61.570 61.570 61.323 0.247 RESID 18 (T): CB 69.720 69.720 69.875 -0.155 RESID 18 (T): H 8.090 8.090 7.591 0.499 RESID 19 (R): N 124.910 124.910 120.423 4.487 RESID 19 (R): HA 4.530 4.530 4.164 0.366 RESID 19 (R): CA 53.920 53.920 56.211 -2.291 RESID 19 (R): CB 30.080 30.080 29.251 0.829 RESID 19 (R): H 8.350 8.350 8.672 -0.322 RESID 20 (P): HA 4.320 4.320 4.554 -0.234 RESID 20 (P): C 177.240 177.240 176.750 0.490 RESID 20 (P): CA 63.420 63.420 62.643 0.777 RESID 20 (P): CB 31.980 31.980 32.229 -0.249 RESID 21 (G): N 109.690 109.690 107.659 2.031 RESID 21 (G): C 173.990 173.990 175.205 -1.215 RESID 21 (G): CA 45.090 45.090 46.056 -0.966 RESID 21 (G): H 8.460 8.460 8.792 -0.332 RESID 22 (S): N 115.170 115.170 119.619 -4.449 RESID 22 (S): HA 4.380 4.380 4.716 -0.336 RESID 22 (S): C 173.110 173.110 172.806 0.304 RESID 22 (S): CA 58.540 58.540 58.293 0.247 RESID 22 (S): CB 64.060 64.060 61.882 2.178 RESID 22 (S): H 8.100 8.100 8.314 -0.214 RESID 23 (I): N 122.590 122.590 122.858 -0.268 RESID 23 (I): HA 4.680 4.680 4.569 0.111 RESID 23 (I): C 175.990 175.990 175.088 0.902 RESID 23 (I): CA 59.670 59.670 60.633 -0.963 RESID 23 (I): CB 39.190 39.190 40.454 -1.264 RESID 23 (I): H 7.970 7.970 7.650 0.320 RESID 24 (V): N 123.620 123.620 126.860 -3.240 RESID 24 (V): HA 4.440 4.440 4.268 0.172 RESID 24 (V): C 173.350 173.350 174.534 -1.184 RESID 24 (V): CA 59.600 59.600 60.380 -0.780 RESID 24 (V): CB 35.020 35.020 34.849 0.171 RESID 24 (V): H 8.940 8.940 8.941 -0.001 RESID 25 (R): N 123.390 123.390 128.211 -4.821 RESID 25 (R): HA 5.020 5.020 4.517 0.503 RESID 25 (R): C 176.170 176.170 175.544 0.626 RESID 25 (R): CA 54.370 54.370 55.558 -1.188 RESID 25 (R): CB 30.720 30.720 29.636 1.085 RESID 25 (R): H 8.190 8.190 8.681 -0.491 RESID 26 (G): N 111.510 111.510 113.776 -2.266 RESID 26 (G): C 171.120 171.120 171.808 -0.688 RESID 26 (G): CA 43.980 43.980 43.654 0.326 RESID 26 (G): H 8.890 8.890 8.786 0.104 RESID 27 (V): N 117.440 117.440 118.680 -1.240 RESID 27 (V): HA 4.790 4.790 4.409 0.381 RESID 27 (V): C 175.610 175.610 174.658 0.952 RESID 27 (V): CA 59.800 59.800 59.642 0.158 RESID 27 (V): CB 35.120 35.120 35.779 -0.659 RESID 27 (V): H 7.750 7.750 7.698 0.052 RESID 28 (V): N 126.620 126.620 129.329 -2.709 RESID 28 (V): HA 3.790 3.790 4.037 -0.247 RESID 28 (V): C 176.960 176.960 176.823 0.137 RESID 28 (V): CA 63.950 63.950 63.909 0.041 RESID 28 (V): CB 31.540 31.540 30.568 0.972 RESID 28 (V): H 8.880 8.880 8.230 0.650 RESID 29 (V): N 126.200 126.200 125.649 0.551 RESID 29 (V): HA 4.310 4.310 4.170 0.140 RESID 29 (V): C 175.550 175.550 175.520 0.030 RESID 29 (V): CA 62.170 62.170 62.763 -0.593 RESID 29 (V): CB 33.380 33.380 32.313 1.067 RESID 29 (V): H 9.180 9.180 8.201 0.979 RESID 30 (A): N 121.340 121.340 121.082 0.258 RESID 30 (A): HA 4.320 4.320 4.425 -0.105 RESID 30 (A): C 174.320 174.320 174.791 -0.471 RESID 30 (A): CA 52.550 52.550 52.159 0.391 RESID 30 (A): CB 21.890 21.890 21.023 0.867 RESID 30 (A): H 7.660 7.660 7.465 0.195 RESID 31 (I): N 120.290 120.290 122.610 -2.320 RESID 31 (I): HA 4.270 4.270 4.323 -0.053 RESID 31 (I): C 174.300 174.300 175.529 -1.229 RESID 31 (I): CA 61.590 61.590 59.828 1.762 RESID 31 (I): CB 41.240 41.240 37.663 3.577 RESID 31 (I): H 8.460 8.460 8.450 0.010 RESID 32 (D): N 128.130 128.130 128.931 -0.801 RESID 32 (D): HA 4.720 4.720 4.541 0.179 RESID 32 (D): C 174.710 174.710 176.931 -2.221 RESID 32 (D): CA 52.700 52.700 54.930 -2.230 RESID 32 (D): CB 42.870 42.870 42.273 0.597 RESID 32 (D): H 8.510 8.510 7.826 0.684 RESID 33 (K): N 118.560 118.560 119.403 -0.843 RESID 33 (K): HA 3.750 3.750 4.198 -0.448 RESID 33 (K): C 175.870 175.870 176.398 -0.528 RESID 33 (K): CA 58.740 58.740 58.258 0.482 RESID 33 (K): CB 31.000 31.000 32.855 -1.855 RESID 33 (K): H 8.440 8.440 8.365 0.075 RESID 34 (D): N 116.030 116.030 118.585 -2.555 RESID 34 (D): HA 4.680 4.680 4.916 -0.236 RESID 34 (D): C 176.480 176.480 175.141 1.339 RESID 34 (D): CA 55.130 55.130 54.407 0.723 RESID 34 (D): CB 42.050 42.050 43.776 -1.726 RESID 34 (D): H 8.600 8.600 8.451 0.149 RESID 35 (V): N 120.740 120.740 114.883 5.857 RESID 35 (V): HA 4.560 4.560 4.303 0.257 RESID 35 (V): C 172.730 172.730 174.659 -1.929 RESID 35 (V): CA 61.160 61.160 59.991 1.169 RESID 35 (V): CB 36.150 36.150 34.348 1.802 RESID 35 (V): H 8.100 8.100 7.296 0.804 RESID 36 (V): N 125.410 125.410 118.546 6.864 RESID 36 (V): HA 4.180 4.180 4.349 -0.169 RESID 36 (V): C 174.080 174.080 174.394 -0.314 RESID 36 (V): CA 61.010 61.010 61.286 -0.276 RESID 36 (V): CB 33.600 33.600 35.829 -2.229 RESID 36 (V): H 9.040 9.040 8.821 0.219 RESID 37 (L): N 127.340 127.340 127.568 -0.228 RESID 37 (L): HA 5.070 5.070 4.958 0.112 RESID 37 (L): C 176.570 176.570 175.676 0.894 RESID 37 (L): CA 53.290 53.290 54.157 -0.867 RESID 37 (L): CB 43.090 43.090 43.578 -0.488 RESID 37 (L): H 8.680 8.680 9.076 -0.396 RESID 38 (V): N 123.160 123.160 122.912 0.248 RESID 38 (V): HA 4.650 4.650 4.537 0.113 RESID 38 (V): C 174.400 174.400 173.958 0.442 RESID 38 (V): CA 59.900 59.900 60.999 -1.099 RESID 38 (V): CB 35.480 35.480 36.425 -0.945 RESID 38 (V): H 9.110 9.110 8.373 0.737 RESID 39 (D): N 124.800 124.800 123.886 0.914 RESID 39 (D): HA 4.860 4.860 4.952 -0.092 RESID 39 (D): C 175.670 175.670 176.064 -0.394 RESID 39 (D): CA 52.670 52.670 52.402 0.268 RESID 39 (D): CB 41.180 41.180 41.444 -0.264 RESID 39 (D): H 9.130 9.130 8.437 0.693 RESID 40 (A): N 131.900 131.900 128.845 3.055 RESID 40 (A): HA 4.720 4.720 4.332 0.388 RESID 40 (A): C 176.360 176.360 177.421 -1.061 RESID 40 (A): CA 50.270 50.270 53.644 -3.374 RESID 40 (A): CB 19.180 19.180 19.773 -0.593 RESID 40 (A): H 9.200 9.200 7.740 1.460 RESID 41 (G): N 106.920 106.920 106.063 0.857 RESID 41 (G): C 174.910 174.910 173.834 1.076 RESID 41 (G): CA 45.820 45.820 45.192 0.628 RESID 41 (G): H 8.480 8.480 8.318 0.162 RESID 42 (L): N 119.140 119.140 118.020 1.120 RESID 42 (L): HA 4.470 4.470 4.908 -0.438 RESID 42 (L): C 177.120 177.120 176.452 0.668 RESID 42 (L): CA 53.800 53.800 53.286 0.514 RESID 42 (L): CB 41.040 41.040 43.462 -2.422 RESID 42 (L): H 7.530 7.530 7.682 -0.152 RESID 43 (K): N 118.930 118.930 118.133 0.797 RESID 43 (K): HA 3.900 3.900 4.219 -0.319 RESID 43 (K): C 176.330 176.330 176.663 -0.333 RESID 43 (K): CA 58.660 58.660 57.928 0.732 RESID 43 (K): CB 31.770 31.770 32.575 -0.805 RESID 43 (K): H 8.360 8.360 8.441 -0.081 RESID 44 (S): N 110.660 110.660 115.277 -4.617 RESID 44 (S): HA 4.480 4.480 4.591 -0.111 RESID 44 (S): C 173.600 173.600 172.917 0.683 RESID 44 (S): CA 56.480 56.480 57.252 -0.772 RESID 44 (S): CB 65.010 65.010 64.921 0.089 RESID 44 (S): H 7.410 7.410 7.587 -0.177 RESID 45 (E): N 122.630 122.630 121.053 1.577 RESID 45 (E): HA 4.290 4.290 4.174 0.116 RESID 45 (E): C 176.430 176.430 176.565 -0.135 RESID 45 (E): CA 57.710 57.710 57.202 0.508 RESID 45 (E): CB 29.650 29.650 30.011 -0.361 RESID 45 (E): H 8.820 8.820 8.512 0.308 RESID 46 (S): N 119.370 119.370 121.566 -2.196 RESID 46 (S): HA 4.530 4.530 4.491 0.039 RESID 46 (S): C 172.070 172.070 173.892 -1.822 RESID 46 (S): CA 58.460 58.460 58.524 -0.064 RESID 46 (S): CB 64.560 64.560 63.502 1.058 RESID 46 (S): H 9.000 9.000 8.869 0.131 RESID 47 (A): N 128.620 128.620 130.600 -1.980 RESID 47 (A): HA 4.820 4.820 4.348 0.472 RESID 47 (A): C 176.140 176.140 176.513 -0.373 RESID 47 (A): CA 50.890 50.890 52.096 -1.206 RESID 47 (A): CB 19.560 19.560 19.404 0.156 RESID 47 (A): H 8.530 8.530 8.795 -0.265 RESID 48 (I): N 125.700 125.700 124.100 1.600 RESID 48 (I): HA 4.650 4.650 4.472 0.178 RESID 48 (I): C 173.370 173.370 173.674 -0.304 RESID 48 (I): CA 57.400 57.400 57.304 0.096 RESID 48 (I): CB 40.920 40.920 41.456 -0.536 RESID 48 (I): H 9.180 9.180 8.435 0.745 RESID 49 (P): HA 4.450 4.450 4.566 -0.116 RESID 49 (P): C 177.590 177.590 177.488 0.102 RESID 49 (P): CA 63.860 63.860 62.590 1.270 RESID 49 (P): CB 32.540 32.540 31.829 0.711 RESID 50 (A): N 125.830 125.830 128.822 -2.992 RESID 50 (A): HA 3.970 3.970 4.120 -0.150 RESID 50 (A): C 178.890 178.890 179.206 -0.316 RESID 50 (A): CA 54.790 54.790 55.370 -0.580 RESID 50 (A): CB 17.960 17.960 18.607 -0.647 RESID 50 (A): H 8.240 8.240 8.314 -0.074 RESID 51 (E): N 115.100 115.100 115.741 -0.641 RESID 51 (E): HA 3.690 3.690 3.945 -0.255 RESID 51 (E): C 177.810 177.810 177.633 0.177 RESID 51 (E): CA 59.070 59.070 58.730 0.340 RESID 51 (E): CB 29.000 29.000 29.086 -0.086 RESID 51 (E): H 8.570 8.570 8.706 -0.136 RESID 52 (Q): N 115.730 115.730 116.958 -1.228 RESID 52 (Q): HA 3.880 3.880 4.132 -0.252 RESID 52 (Q): C 175.860 175.860 177.494 -1.634 RESID 52 (Q): CA 57.540 57.540 57.657 -0.117 RESID 52 (Q): CB 27.890 27.890 29.211 -1.321 RESID 52 (Q): H 7.450 7.450 7.946 -0.496 RESID 53 (F): N 115.730 115.730 116.378 -0.648 RESID 53 (F): HA 4.680 4.680 4.401 0.279 RESID 53 (F): C 174.660 174.660 177.225 -2.565 RESID 53 (F): CA 56.770 56.770 59.352 -2.582 RESID 53 (F): CB 40.270 40.270 39.157 1.113 RESID 53 (F): H 7.850 7.850 7.165 0.685 RESID 54 (K): N 119.700 119.700 118.948 0.752 RESID 54 (K): HA 4.690 4.690 4.343 0.347 RESID 54 (K): C 176.780 176.780 175.764 1.016 RESID 54 (K): CA 56.030 56.030 56.300 -0.270 RESID 54 (K): CB 34.870 34.870 33.660 1.210 RESID 54 (K): H 7.010 7.010 8.292 -1.282 RESID 55 (N): N 120.160 120.160 116.326 3.834 RESID 55 (N): HA 4.660 4.660 4.877 -0.217 RESID 55 (N): C 177.610 177.610 176.795 0.815 RESID 55 (N): CA 50.740 50.740 52.026 -1.286 RESID 55 (N): CB 38.610 38.610 40.251 -1.641 RESID 55 (N): H 8.540 8.540 7.968 0.572 RESID 56 (A): N 120.710 120.710 121.021 -0.311 RESID 56 (A): HA 4.040 4.040 4.120 -0.080 RESID 56 (A): C 178.550 178.550 178.434 0.116 RESID 56 (A): CA 54.550 54.550 54.507 0.043 RESID 56 (A): CB 18.030 18.030 18.701 -0.671 RESID 56 (A): H 8.430 8.430 8.628 -0.198 RESID 57 (Q): N 114.930 114.930 117.241 -2.311 RESID 57 (Q): HA 4.310 4.310 4.218 0.092 RESID 57 (Q): C 176.090 176.090 176.713 -0.623 RESID 57 (Q): CA 55.810 55.810 55.604 0.206 RESID 57 (Q): CB 28.660 28.660 28.334 0.326 RESID 57 (Q): H 7.590 7.590 8.060 -0.470 RESID 58 (G): N 107.910 107.910 108.102 -0.192 RESID 58 (G): C 173.640 173.640 173.214 0.426 RESID 58 (G): CA 45.400 45.400 44.775 0.625 RESID 58 (G): H 8.160 8.160 7.709 0.451 RESID 59 (E): N 119.720 119.720 118.988 0.732 RESID 59 (E): HA 4.340 4.340 4.512 -0.172 RESID 59 (E): C 175.790 175.790 175.332 0.458 RESID 59 (E): CA 54.330 54.330 54.806 -0.476 RESID 59 (E): CB 30.790 30.790 33.107 -2.317 RESID 59 (E): H 7.720 7.720 7.856 -0.137 RESID 60 (L): N 123.030 123.030 126.403 -3.373 RESID 60 (L): HA 4.300 4.300 4.226 0.074 RESID 60 (L): C 177.670 177.670 177.440 0.230 RESID 60 (L): CA 55.000 55.000 56.276 -1.276 RESID 60 (L): CB 43.000 43.000 42.157 0.843 RESID 60 (L): H 8.710 8.710 8.795 -0.085 RESID 61 (E): N 123.570 123.570 123.781 -0.211 RESID 61 (E): HA 4.380 4.380 4.086 0.294 RESID 61 (E): C 175.390 175.390 176.275 -0.885 RESID 61 (E): CA 55.860 55.860 58.367 -2.507 RESID 61 (E): CB 30.200 30.200 30.031 0.169 RESID 61 (E): H 8.800 8.800 8.702 0.098 RESID 62 (I): N 113.670 113.670 113.545 0.125 RESID 62 (I): HA 4.430 4.430 4.195 0.235 RESID 62 (I): C 172.590 172.590 174.078 -1.488 RESID 62 (I): CA 58.980 58.980 59.313 -0.333 RESID 62 (I): CB 41.870 41.870 40.065 1.805 RESID 62 (I): H 6.790 6.790 7.576 -0.786 RESID 63 (Q): N 119.490 119.490 118.135 1.355 RESID 63 (Q): HA 4.380 4.380 4.463 -0.083 RESID 63 (Q): C 175.070 175.070 174.585 0.485 RESID 63 (Q): CA 53.230 53.230 54.102 -0.873 RESID 63 (Q): CB 32.650 32.650 32.261 0.390 RESID 63 (Q): H 8.380 8.380 8.122 0.258 RESID 64 (V): N 120.770 120.770 120.612 0.158 RESID 64 (V): HA 3.090 3.090 3.508 -0.418 RESID 64 (V): C 177.130 177.130 177.188 -0.058 RESID 64 (V): CA 65.610 65.610 64.978 0.632 RESID 64 (V): CB 31.120 31.120 30.597 0.523 RESID 64 (V): H 8.370 8.370 8.405 -0.035 RESID 65 (G): N 116.720 116.720 117.301 -0.581 RESID 65 (G): C 174.150 174.150 173.809 0.341 RESID 65 (G): CA 44.410 44.410 44.664 -0.254 RESID 65 (G): H 8.870 8.870 8.626 0.244 RESID 66 (D): N 121.340 121.340 122.017 -0.677 RESID 66 (D): HA 4.490 4.490 4.826 -0.336 RESID 66 (D): C 175.190 175.190 175.313 -0.123 RESID 66 (D): CA 54.780 54.780 53.377 1.403 RESID 66 (D): CB 40.930 40.930 42.633 -1.703 RESID 66 (D): H 7.810 7.810 7.987 -0.177 RESID 67 (E): N 119.480 119.480 123.364 -3.884 RESID 67 (E): HA 5.140 5.140 4.290 0.850 RESID 67 (E): C 176.490 176.490 175.840 0.650 RESID 67 (E): CA 54.950 54.950 57.710 -2.760 RESID 67 (E): CB 31.210 31.210 30.257 0.953 RESID 67 (E): H 8.320 8.320 8.674 -0.354 RESID 68 (V): N 116.520 116.520 117.672 -1.152 RESID 68 (V): HA 4.510 4.510 4.645 -0.135 RESID 68 (V): C 173.620 173.620 173.774 -0.154 RESID 68 (V): CA 58.880 58.880 58.918 -0.038 RESID 68 (V): CB 35.940 35.940 35.510 0.430 RESID 68 (V): H 8.690 8.690 8.392 0.298 RESID 69 (D): N 122.790 122.790 120.231 2.559 RESID 69 (D): HA 5.130 5.130 5.081 0.049 RESID 69 (D): C 175.910 175.910 175.677 0.233 RESID 69 (D): CA 53.870 53.870 52.677 1.193 RESID 69 (D): CB 41.640 41.640 42.388 -0.748 RESID 69 (D): H 8.280 8.280 8.367 -0.087 RESID 70 (V): N 120.490 120.490 119.929 0.561 RESID 70 (V): HA 4.280 4.280 4.430 -0.150 RESID 70 (V): C 173.530 173.530 174.977 -1.447 RESID 70 (V): CA 60.120 60.120 60.051 0.069 RESID 70 (V): CB 34.830 34.830 35.632 -0.802 RESID 70 (V): H 9.090 9.090 9.037 0.053 RESID 71 (A): N 127.580 127.580 128.617 -1.037 RESID 71 (A): HA 4.660 4.660 4.341 0.319 RESID 71 (A): C 177.380 177.380 177.254 0.126 RESID 71 (A): CA 50.930 50.930 52.174 -1.244 RESID 71 (A): CB 18.800 18.800 18.847 -0.047 RESID 71 (A): H 8.460 8.460 8.443 0.017 RESID 72 (L): N 124.200 124.200 124.142 0.058 RESID 72 (L): HA 4.230 4.230 4.089 0.141 RESID 72 (L): CA 55.090 55.090 56.568 -1.478 RESID 72 (L): CB 42.450 42.450 42.782 -0.332 RESID 72 (L): H 8.390 8.390 8.652 -0.262 RESID 73 (D): N 119.980 119.980 115.870 4.110 RESID 73 (D): HA 4.450 4.450 4.717 -0.267 RESID 73 (D): C 175.910 175.910 174.470 1.440 RESID 73 (D): CA 54.480 54.480 54.142 0.338 RESID 73 (D): H 8.440 8.440 7.492 0.948 RESID 74 (A): N 122.830 122.830 125.469 -2.639 RESID 74 (A): HA 4.240 4.240 4.696 -0.456 RESID 74 (A): C 177.690 177.690 175.964 1.726 RESID 74 (A): CA 52.360 52.360 52.044 0.316 RESID 74 (A): CB 19.330 19.330 20.102 -0.773 RESID 74 (A): H 7.920 7.920 8.331 -0.411 RESID 75 (V): N 118.360 118.360 121.427 -3.067 RESID 75 (V): HA 3.970 3.970 4.342 -0.372 RESID 75 (V): C 176.370 176.370 175.285 1.085 RESID 75 (V): CA 62.260 62.260 61.299 0.961 RESID 75 (V): CB 32.770 32.770 33.447 -0.677 RESID 75 (V): H 7.840 7.840 8.135 -0.295 RESID 76 (E): N 123.790 123.790 125.030 -1.240 RESID 76 (E): HA 4.150 4.150 4.456 -0.306 RESID 76 (E): C 176.320 176.320 175.593 0.727 RESID 76 (E): CA 56.600 56.600 56.178 0.422 RESID 76 (E): CB 30.150 30.150 29.934 0.216 RESID 76 (E): H 8.380 8.380 8.471 -0.091 RESID 77 (D): N 121.320 121.320 118.044 3.276 RESID 77 (D): HA 4.450 4.450 4.986 -0.536 RESID 77 (D): C 176.740 176.740 175.361 1.379 RESID 77 (D): CA 54.530 54.530 54.004 0.526 RESID 77 (D): CB 41.230 41.230 42.867 -1.637 RESID 77 (D): H 8.270 8.270 8.685 -0.415 RESID 78 (G): N 108.570 108.570 111.358 -2.788 RESID 78 (G): C 174.350 174.350 172.605 1.745 RESID 78 (G): CA 45.390 45.390 44.924 0.466 RESID 78 (G): H 8.180 8.180 8.553 -0.373 RESID 79 (F): N 119.990 119.990 117.439 2.551 RESID 79 (F): HA 4.510 4.510 4.964 -0.454 RESID 79 (F): C 176.430 176.430 174.932 1.498 RESID 79 (F): CA 58.150 58.150 57.769 0.381 RESID 79 (F): CB 39.300 39.300 40.016 -0.716 RESID 79 (F): H 8.090 8.090 7.703 0.387 RESID 80 (G): N 110.050 110.050 111.789 -1.739 RESID 80 (G): C 174.200 174.200 172.918 1.282 RESID 80 (G): CA 45.390 45.390 44.623 0.767 RESID 80 (G): H 8.320 8.320 8.425 -0.105 RESID 81 (E): N 120.580 120.580 123.719 -3.139 RESID 81 (E): HA 4.240 4.240 4.330 -0.090 RESID 81 (E): C 176.940 176.940 176.124 0.816 RESID 81 (E): CA 56.710 56.710 56.178 0.532 RESID 81 (E): CB 30.200 30.200 30.594 -0.394 RESID 81 (E): H 8.180 8.180 8.408 -0.228 RESID 82 (T): N 114.960 114.960 118.694 -3.734 RESID 82 (T): HA 4.230 4.230 4.591 -0.361 RESID 82 (T): C 174.810 174.810 173.220 1.590 RESID 82 (T): CA 62.230 62.230 62.005 0.225 RESID 82 (T): CB 69.830 69.830 68.076 1.754 RESID 82 (T): H 8.180 8.180 8.611 -0.431 RESID 83 (L): N 123.940 123.940 124.782 -0.842 RESID 83 (L): HA 4.200 4.200 4.626 -0.426 RESID 83 (L): C 177.640 177.640 174.923 2.717 RESID 83 (L): CA 55.940 55.940 55.397 0.543 RESID 83 (L): CB 42.060 42.060 43.651 -1.591 RESID 83 (L): H 8.170 8.170 8.071 0.099 RESID 84 (L): N 121.100 121.100 121.632 -0.532 RESID 84 (L): HA 4.230 4.230 4.799 -0.569 RESID 84 (L): CA 55.800 55.800 54.332 1.468 RESID 84 (L): H 8.090 8.090 8.200 -0.110 RESID 85 (S): N 116.980 116.980 119.690 -2.710 RESID 85 (S): HA 4.310 4.310 4.614 -0.304 RESID 85 (S): CA 58.740 58.740 57.604 1.136 RESID 85 (S): CB 63.630 63.630 64.057 -0.427 RESID 85 (S): H 8.260 8.260 8.527 -0.267 RESID 87 (E): N 120.310 120.310 119.901 0.409 RESID 87 (E): HA 4.170 4.170 4.238 -0.068 RESID 87 (E): H 8.120 8.120 8.614 -0.494 RESID 88 (K): N 120.780 120.780 119.980 0.800 RESID 88 (K): HA 4.040 4.040 4.138 -0.098 RESID 88 (K): C 175.640 175.640 175.795 -0.155 RESID 88 (K): H 8.080 8.080 8.039 0.041 RESID 89 (A): N 124.250 124.250 117.461 6.789 RESID 89 (A): HA 4.150 4.150 4.505 -0.355 RESID 89 (A): C 178.150 178.150 175.535 2.615 RESID 89 (A): CA 52.860 52.860 51.735 1.125 RESID 89 (A): CB 18.950 18.950 21.204 -2.254 RESID 89 (A): H 8.310 8.310 7.585 0.725 RESID 90 (K): N 119.430 119.430 121.262 -1.832 RESID 90 (K): HA 4.110 4.110 4.336 -0.226 RESID 90 (K): C 176.890 176.890 177.444 -0.554 RESID 90 (K): CA 56.630 56.630 57.389 -0.759 RESID 90 (K): CB 32.690 32.690 33.245 -0.555 RESID 90 (K): H 7.940 7.940 8.471 -0.531 RESID 91 (R): N 121.080 121.080 122.549 -1.469 RESID 91 (R): HA 4.130 4.130 4.481 -0.351 RESID 91 (R): CA 56.510 56.510 55.472 1.038 RESID 91 (R): CB 30.450 30.450 28.756 1.694 RESID 91 (R): H 8.050 8.050 8.279 -0.229 RESID 92 (H): HA 4.390 4.390 4.645 -0.255 RESID 92 (H): CA 56.660 56.660 56.346 0.314 RESID 92 (H): CB 30.480 30.480 29.546 0.934 RESID 93 (E): N 121.620 121.620 124.274 -2.654 RESID 93 (E): HA 4.030 4.030 4.408 -0.378 RESID 93 (E): C 176.200 176.200 176.194 0.006 RESID 93 (E): CA 56.510 56.510 56.207 0.303 RESID 93 (E): CB 30.100 30.100 29.556 0.544 RESID 93 (E): H 8.220 8.220 8.472 -0.252 RESID 94 (A): N 123.790 123.790 123.349 0.441 RESID 94 (A): HA 4.130 4.130 3.975 0.155 RESID 94 (A): C 177.380 177.380 176.227 1.153 RESID 94 (A): CA 52.680 52.680 52.516 0.164 RESID 94 (A): CB 18.900 18.900 19.432 -0.532 RESID 94 (A): H 8.170 8.170 7.970 0.200 RESID 95 (W): N 119.340 119.340 115.780 3.560 RESID 95 (W): HA 4.550 4.550 4.907 -0.357 RESID 95 (W): C 176.030 176.030 174.323 1.707 RESID 95 (W): CA 57.140 57.140 56.149 0.991 RESID 95 (W): CB 29.200 29.200 29.968 -0.768 RESID 95 (W): H 7.860 7.860 7.616 0.244 RESID 96 (I): N 121.800 121.800 121.899 -0.099 RESID 96 (I): HA 3.980 3.980 4.595 -0.615 RESID 96 (I): C 175.910 175.910 174.962 0.948 RESID 96 (I): CA 61.100 61.100 61.557 -0.457 RESID 96 (I): CB 38.730 38.730 40.327 -1.597 RESID 96 (I): H 7.710 7.710 8.359 -0.649 RESID 97 (T): N 118.290 118.290 119.872 -1.582 RESID 97 (T): HA 4.190 4.190 4.711 -0.521 RESID 97 (T): C 174.030 174.030 173.805 0.225 RESID 97 (T): CA 61.670 61.670 61.523 0.147 RESID 97 (T): CB 69.620 69.620 70.218 -0.598 RESID 97 (T): H 8.010 8.010 8.318 -0.308 RESID 98 (L): N 125.090 125.090 120.918 4.172 RESID 98 (L): HA 4.240 4.240 4.775 -0.535 RESID 98 (L): C 176.990 176.990 176.339 0.651 RESID 98 (L): CA 55.040 55.040 54.898 0.142 RESID 98 (L): CB 42.270 42.270 43.125 -0.855 RESID 98 (L): H 8.120 8.120 8.539 -0.419 RESID 99 (E): N 122.400 122.400 120.983 1.417 RESID 99 (E): HA 4.150 4.150 4.483 -0.333 RESID 99 (E): C 175.280 175.280 175.650 -0.370 RESID 99 (E): CA 56.480 56.480 56.173 0.307 RESID 99 (E): CB 29.900 29.900 30.021 -0.121 RESID 99 (E): H 8.240 8.240 7.941 0.299 N HA C CA CB H RESID 7 (D): -2.234 0.037 -0.265 -1.182 -1.425 -0.273 RESID 8 (P): ----- -0.255 0.475 0.010 -0.173 ----- RESID 9 (F): 2.169 -0.190 3.172 1.972 -1.821 0.937 RESID 10 (T): 2.062 -0.252 1.244 0.829 -0.108 -0.565 RESID 11 (E): 0.146 -0.403 0.772 1.209 -1.794 -0.069 RESID 12 (S): 2.616 0.138 -0.076 0.255 0.802 -0.663 RESID 13 (L): 2.962 -0.076 -0.846 -1.050 -0.282 -0.261 RESID 14 (K): 0.434 -0.378 1.033 0.089 0.902 0.181 RESID 15 (E): 1.821 -0.318 1.407 0.518 ----- 0.473 RESID 16 (I): -4.109 -0.437 0.464 -0.599 0.597 -0.739 RESID 17 (E): -1.941 -0.267 0.344 0.804 ----- -0.453 RESID 18 (T): 3.577 -0.329 -0.036 0.247 -0.155 0.499 RESID 19 (R): 4.487 0.366 ----- -2.291 0.829 -0.322 RESID 20 (P): ----- -0.234 0.490 0.777 -0.249 ----- RESID 21 (G): 2.031 ----- -1.215 -0.966 ----- -0.332 RESID 22 (S): -4.449 -0.336 0.304 0.247 2.178 -0.214 RESID 23 (I): -0.268 0.111 0.902 -0.963 -1.264 0.320 RESID 24 (V): -3.240 0.172 -1.184 -0.780 0.171 -0.001 RESID 25 (R): -4.821 0.503 0.626 -1.188 1.085 -0.491 RESID 26 (G): -2.266 ----- -0.688 0.326 ----- 0.104 RESID 27 (V): -1.240 0.381 0.952 0.158 -0.659 0.052 RESID 28 (V): -2.709 -0.247 0.137 0.041 0.972 0.650 RESID 29 (V): 0.551 0.140 0.030 -0.593 1.067 0.979 RESID 30 (A): 0.258 -0.105 -0.471 0.391 0.867 0.195 RESID 31 (I): -2.320 -0.053 -1.229 1.762 3.577 0.010 RESID 32 (D): -0.801 0.179 -2.221 -2.230 0.597 0.684 RESID 33 (K): -0.843 -0.448 -0.528 0.482 -1.855 0.075 RESID 34 (D): -2.555 -0.236 1.339 0.723 -1.726 0.149 RESID 35 (V): 5.857 0.257 -1.929 1.169 1.802 0.804 RESID 36 (V): 6.864 -0.169 -0.314 -0.276 -2.229 0.219 RESID 37 (L): -0.228 0.112 0.894 -0.867 -0.488 -0.396 RESID 38 (V): 0.248 0.113 0.442 -1.099 -0.945 0.737 RESID 39 (D): 0.914 -0.092 -0.394 0.268 -0.264 0.693 RESID 40 (A): 3.055 0.388 -1.061 -3.374 -0.593 1.460 RESID 41 (G): 0.857 ----- 1.076 0.628 ----- 0.162 RESID 42 (L): 1.120 -0.438 0.668 0.514 -2.422 -0.152 RESID 43 (K): 0.797 -0.319 -0.333 0.732 -0.805 -0.081 RESID 44 (S): -4.617 -0.111 0.683 -0.772 0.089 -0.177 RESID 45 (E): 1.577 0.116 -0.135 0.508 -0.361 0.308 RESID 46 (S): -2.196 0.039 -1.822 -0.064 1.058 0.131 RESID 47 (A): -1.980 0.472 -0.373 -1.206 0.156 -0.265 RESID 48 (I): 1.600 0.178 -0.304 0.096 -0.536 0.745 RESID 49 (P): ----- -0.116 0.102 1.270 0.711 ----- RESID 50 (A): -2.992 -0.150 -0.316 -0.580 -0.647 -0.074 RESID 51 (E): -0.641 -0.255 0.177 0.340 -0.086 -0.136 RESID 52 (Q): -1.228 -0.252 -1.634 -0.117 -1.321 -0.496 RESID 53 (F): -0.648 0.279 -2.565 -2.582 1.113 0.685 RESID 54 (K): 0.752 0.347 1.016 -0.270 1.210 -1.282 RESID 55 (N): 3.834 -0.217 0.815 -1.286 -1.641 0.572 RESID 56 (A): -0.311 -0.080 0.116 0.043 -0.671 -0.198 RESID 57 (Q): -2.311 0.092 -0.623 0.206 0.326 -0.470 RESID 58 (G): -0.192 ----- 0.426 0.625 ----- 0.451 RESID 59 (E): 0.732 -0.172 0.458 -0.476 -2.317 -0.137 RESID 60 (L): -3.373 0.074 0.230 -1.276 0.843 -0.085 RESID 61 (E): -0.211 0.294 -0.885 -2.507 0.169 0.098 RESID 62 (I): 0.125 0.235 -1.488 -0.333 1.805 -0.786 RESID 63 (Q): 1.355 -0.083 0.485 -0.873 0.390 0.258 RESID 64 (V): 0.158 -0.418 -0.058 0.632 0.523 -0.035 RESID 65 (G): -0.581 ----- 0.341 -0.254 ----- 0.244 RESID 66 (D): -0.677 -0.336 -0.123 1.403 -1.703 -0.177 RESID 67 (E): -3.884 0.850 0.650 -2.760 0.953 -0.354 RESID 68 (V): -1.152 -0.135 -0.154 -0.038 0.430 0.298 RESID 69 (D): 2.559 0.049 0.233 1.193 -0.748 -0.087 RESID 70 (V): 0.561 -0.150 -1.447 0.069 -0.802 0.053 RESID 71 (A): -1.037 0.319 0.126 -1.244 -0.047 0.017 RESID 72 (L): 0.058 0.141 ----- -1.478 -0.332 -0.262 RESID 73 (D): 4.110 -0.267 1.440 0.338 ----- 0.948 RESID 74 (A): -2.639 -0.456 1.726 0.316 -0.773 -0.411 RESID 75 (V): -3.067 -0.372 1.085 0.961 -0.677 -0.295 RESID 76 (E): -1.240 -0.306 0.727 0.422 0.216 -0.091 RESID 77 (D): 3.276 -0.536 1.379 0.526 -1.637 -0.415 RESID 78 (G): -2.788 ----- 1.745 0.466 ----- -0.373 RESID 79 (F): 2.551 -0.454 1.498 0.381 -0.716 0.387 RESID 80 (G): -1.739 ----- 1.282 0.767 ----- -0.105 RESID 81 (E): -3.139 -0.090 0.816 0.532 -0.394 -0.228 RESID 82 (T): -3.734 -0.361 1.590 0.225 1.754 -0.431 RESID 83 (L): -0.842 -0.426 2.717 0.543 -1.591 0.099 RESID 84 (L): -0.532 -0.569 ----- 1.468 ----- -0.110 RESID 85 (S): -2.710 -0.304 ----- 1.136 -0.427 -0.267 RESID 87 (E): 0.409 -0.068 ----- ----- ----- -0.494 RESID 88 (K): 0.800 -0.098 -0.155 ----- ----- 0.041 RESID 89 (A): 6.789 -0.355 2.615 1.125 -2.254 0.725 RESID 90 (K): -1.832 -0.226 -0.554 -0.759 -0.555 -0.531 RESID 91 (R): -1.469 -0.351 ----- 1.038 1.694 -0.229 RESID 92 (H): ----- -0.255 ----- 0.314 0.934 ----- RESID 93 (E): -2.654 -0.378 0.006 0.303 0.544 -0.252 RESID 94 (A): 0.441 0.155 1.153 0.164 -0.532 0.200 RESID 95 (W): 3.560 -0.357 1.707 0.991 -0.768 0.244 RESID 96 (I): -0.099 -0.615 0.948 -0.457 -1.597 -0.649 RESID 97 (T): -1.582 -0.521 0.225 0.147 -0.598 -0.308 RESID 98 (L): 4.172 -0.535 0.651 0.142 -0.855 -0.419 RESID 99 (E): 1.417 -0.333 -0.370 0.307 -0.121 0.299 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 89 Average Difference: 0.119 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 100 Average Difference: 0.105 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 86 Average Difference: -0.239 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 91 Average Difference: 0.038 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 80 Average Difference: 0.156 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 89 Average Difference: -0.008 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 120.085 -0.675 RESID 6 (I): HA 4.100 4.100 4.483 -0.383 RESID 6 (I): C 175.700 175.700 174.650 1.050 RESID 6 (I): CA 60.890 60.890 61.376 -0.486 RESID 6 (I): CB 39.080 39.080 39.097 -0.017 RESID 6 (I): H 8.360 8.360 8.145 0.215 RESID 7 (D): N 126.100 126.100 118.942 7.158 RESID 7 (D): HA 4.800 4.800 4.761 0.039 RESID 7 (D): C 174.610 174.610 175.180 -0.570 RESID 7 (D): CA 51.910 51.910 52.579 -0.669 RESID 7 (D): CB 41.240 41.240 41.150 0.090 RESID 7 (D): H 8.420 8.420 7.797 0.623 RESID 8 (P): HA 4.240 4.240 4.432 -0.192 RESID 8 (P): C 177.110 177.110 176.728 0.382 RESID 8 (P): CA 63.540 63.540 63.789 -0.249 RESID 8 (P): CB 31.880 31.880 32.183 -0.303 RESID 9 (F): N 119.020 119.020 117.206 1.814 RESID 9 (F): HA 4.490 4.490 4.869 -0.379 RESID 9 (F): C 176.380 176.380 174.300 2.080 RESID 9 (F): CA 58.320 58.320 56.587 1.734 RESID 9 (F): CB 38.770 38.770 40.545 -1.776 RESID 9 (F): H 8.210 8.210 7.494 0.716 RESID 10 (T): N 115.230 115.230 110.871 4.359 RESID 10 (T): HA 4.110 4.110 4.447 -0.337 RESID 10 (T): C 174.660 174.660 174.247 0.413 RESID 10 (T): CA 62.490 62.490 61.282 1.208 RESID 10 (T): CB 69.550 69.550 69.389 0.161 RESID 10 (T): H 7.740 7.740 8.411 -0.671 RESID 11 (E): N 122.990 122.990 119.810 3.180 RESID 11 (E): HA 4.120 4.120 4.715 -0.595 RESID 11 (E): C 176.620 176.620 175.567 1.053 RESID 11 (E): CA 56.920 56.920 55.569 1.351 RESID 11 (E): CB 29.900 29.900 30.911 -1.011 RESID 11 (E): H 8.170 8.170 8.127 0.043 RESID 12 (S): N 116.410 116.410 114.588 1.822 RESID 12 (S): HA 4.290 4.290 4.607 -0.317 RESID 12 (S): C 174.570 174.570 172.531 2.039 RESID 12 (S): CA 58.540 58.540 57.838 0.702 RESID 12 (S): CB 63.460 63.460 64.312 -0.852 RESID 12 (S): H 8.150 8.150 8.460 -0.310 RESID 13 (L): N 123.780 123.780 124.144 -0.364 RESID 13 (L): HA 4.210 4.210 4.546 -0.336 RESID 13 (L): C 177.370 177.370 176.488 0.882 RESID 13 (L): CA 55.240 55.240 55.226 0.014 RESID 13 (L): CB 42.060 42.060 42.546 -0.486 RESID 13 (L): H 8.050 8.050 8.406 -0.356 RESID 14 (K): N 121.430 121.430 124.116 -2.686 RESID 14 (K): HA 4.160 4.160 4.520 -0.360 RESID 14 (K): C 176.560 176.560 175.674 0.886 RESID 14 (K): CA 56.340 56.340 55.331 1.009 RESID 14 (K): CB 32.950 32.950 32.374 0.576 RESID 14 (K): H 8.030 8.030 8.631 -0.601 RESID 15 (E): N 121.690 121.690 121.572 0.118 RESID 15 (E): HA 4.160 4.160 4.256 -0.096 RESID 15 (E): C 176.410 176.410 175.889 0.521 RESID 15 (E): CA 56.530 56.530 56.409 0.121 RESID 15 (E): H 8.230 8.230 7.992 0.238 RESID 16 (I): N 121.200 121.200 124.947 -3.747 RESID 16 (I): HA 4.020 4.020 4.330 -0.310 RESID 16 (I): C 176.160 176.160 175.839 0.321 RESID 16 (I): CA 61.130 61.130 61.358 -0.228 RESID 16 (I): CB 38.830 38.830 38.990 -0.160 RESID 16 (I): H 8.010 8.010 8.444 -0.434 RESID 17 (E): N 124.670 124.670 125.385 -0.715 RESID 17 (E): HA 4.240 4.240 4.380 -0.140 RESID 17 (E): C 176.310 176.310 176.083 0.227 RESID 17 (E): CA 56.410 56.410 56.494 -0.084 RESID 17 (E): H 8.340 8.340 8.962 -0.622 RESID 18 (T): N 116.050 116.050 112.984 3.066 RESID 18 (T): HA 4.200 4.200 4.377 -0.177 RESID 18 (T): C 174.110 174.110 174.286 -0.176 RESID 18 (T): CA 61.570 61.570 62.023 -0.453 RESID 18 (T): CB 69.720 69.720 69.863 -0.143 RESID 18 (T): H 8.090 8.090 7.797 0.293 RESID 19 (R): N 124.910 124.910 122.961 1.949 RESID 19 (R): HA 4.530 4.530 4.736 -0.206 RESID 19 (R): CA 53.920 53.920 53.769 0.151 RESID 19 (R): CB 30.080 30.080 30.716 -0.636 RESID 19 (R): H 8.350 8.350 8.506 -0.156 RESID 20 (P): HA 4.320 4.320 4.461 -0.141 RESID 20 (P): C 177.240 177.240 175.968 1.272 RESID 20 (P): CA 63.420 63.420 63.047 0.373 RESID 20 (P): CB 31.980 31.980 32.146 -0.166 RESID 21 (G): N 109.690 109.690 112.398 -2.708 RESID 21 (G): C 173.990 173.990 174.346 -0.356 RESID 21 (G): CA 45.090 45.090 45.648 -0.558 RESID 21 (G): H 8.460 8.460 8.641 -0.181 RESID 22 (S): N 115.170 115.170 119.626 -4.456 RESID 22 (S): HA 4.380 4.380 4.716 -0.336 RESID 22 (S): C 173.110 173.110 172.976 0.134 RESID 22 (S): CA 58.540 58.540 58.377 0.163 RESID 22 (S): CB 64.060 64.060 62.086 1.974 RESID 22 (S): H 8.100 8.100 8.439 -0.339 RESID 23 (I): N 122.590 122.590 122.488 0.102 RESID 23 (I): HA 4.680 4.680 4.565 0.115 RESID 23 (I): C 175.990 175.990 174.676 1.314 RESID 23 (I): CA 59.670 59.670 60.756 -1.086 RESID 23 (I): CB 39.190 39.190 41.162 -1.972 RESID 23 (I): H 7.970 7.970 7.649 0.321 RESID 24 (V): N 123.620 123.620 126.247 -2.627 RESID 24 (V): HA 4.440 4.440 4.440 -0.000 RESID 24 (V): C 173.350 173.350 174.127 -0.777 RESID 24 (V): CA 59.600 59.600 59.703 -0.103 RESID 24 (V): CB 35.020 35.020 35.470 -0.450 RESID 24 (V): H 8.940 8.940 8.886 0.054 RESID 25 (R): N 123.390 123.390 128.192 -4.802 RESID 25 (R): HA 5.020 5.020 5.127 -0.107 RESID 25 (R): C 176.170 176.170 175.629 0.541 RESID 25 (R): CA 54.370 54.370 55.151 -0.781 RESID 25 (R): CB 30.720 30.720 30.770 -0.050 RESID 25 (R): H 8.190 8.190 8.662 -0.472 RESID 26 (G): N 111.510 111.510 113.411 -1.901 RESID 26 (G): C 171.120 171.120 171.706 -0.586 RESID 26 (G): CA 43.980 43.980 44.005 -0.025 RESID 26 (G): H 8.890 8.890 8.861 0.029 RESID 27 (V): N 117.440 117.440 118.780 -1.340 RESID 27 (V): HA 4.790 4.790 4.709 0.081 RESID 27 (V): C 175.610 175.610 174.543 1.067 RESID 27 (V): CA 59.800 59.800 60.227 -0.427 RESID 27 (V): CB 35.120 35.120 35.252 -0.132 RESID 27 (V): H 7.750 7.750 8.047 -0.297 RESID 28 (V): N 126.620 126.620 129.359 -2.739 RESID 28 (V): HA 3.790 3.790 4.019 -0.229 RESID 28 (V): C 176.960 176.960 176.569 0.391 RESID 28 (V): CA 63.950 63.950 64.113 -0.163 RESID 28 (V): CB 31.540 31.540 30.798 0.742 RESID 28 (V): H 8.880 8.880 8.298 0.582 RESID 29 (V): N 126.200 126.200 126.157 0.043 RESID 29 (V): HA 4.310 4.310 4.203 0.107 RESID 29 (V): C 175.550 175.550 175.518 0.032 RESID 29 (V): CA 62.170 62.170 62.819 -0.649 RESID 29 (V): CB 33.380 33.380 32.145 1.235 RESID 29 (V): H 9.180 9.180 8.092 1.088 RESID 30 (A): N 121.340 121.340 121.110 0.230 RESID 30 (A): HA 4.320 4.320 4.443 -0.123 RESID 30 (A): C 174.320 174.320 174.810 -0.490 RESID 30 (A): CA 52.550 52.550 52.062 0.487 RESID 30 (A): CB 21.890 21.890 21.332 0.558 RESID 30 (A): H 7.660 7.660 7.470 0.190 RESID 31 (I): N 120.290 120.290 122.182 -1.892 RESID 31 (I): HA 4.270 4.270 4.252 0.018 RESID 31 (I): C 174.300 174.300 175.464 -1.164 RESID 31 (I): CA 61.590 61.590 59.610 1.980 RESID 31 (I): CB 41.240 41.240 37.555 3.685 RESID 31 (I): H 8.460 8.460 8.408 0.052 RESID 32 (D): N 128.130 128.130 128.214 -0.084 RESID 32 (D): HA 4.720 4.720 4.524 0.196 RESID 32 (D): C 174.710 174.710 176.844 -2.134 RESID 32 (D): CA 52.700 52.700 55.277 -2.577 RESID 32 (D): CB 42.870 42.870 42.061 0.809 RESID 32 (D): H 8.510 8.510 7.791 0.719 RESID 33 (K): N 118.560 118.560 117.045 1.515 RESID 33 (K): HA 3.750 3.750 4.152 -0.402 RESID 33 (K): C 175.870 175.870 175.951 -0.081 RESID 33 (K): CA 58.740 58.740 58.295 0.445 RESID 33 (K): CB 31.000 31.000 33.124 -2.124 RESID 33 (K): H 8.440 8.440 8.512 -0.072 RESID 34 (D): N 116.030 116.030 116.354 -0.324 RESID 34 (D): HA 4.680 4.680 4.688 -0.008 RESID 34 (D): C 176.480 176.480 175.920 0.560 RESID 34 (D): CA 55.130 55.130 54.083 1.047 RESID 34 (D): CB 42.050 42.050 41.779 0.271 RESID 34 (D): H 8.600 8.600 8.288 0.312 RESID 35 (V): N 120.740 120.740 113.985 6.755 RESID 35 (V): HA 4.560 4.560 4.821 -0.261 RESID 35 (V): C 172.730 172.730 174.888 -2.158 RESID 35 (V): CA 61.160 61.160 60.226 0.934 RESID 35 (V): CB 36.150 36.150 34.683 1.467 RESID 35 (V): H 8.100 8.100 7.380 0.720 RESID 36 (V): N 125.410 125.410 119.170 6.240 RESID 36 (V): HA 4.180 4.180 4.256 -0.076 RESID 36 (V): C 174.080 174.080 174.496 -0.416 RESID 36 (V): CA 61.010 61.010 61.294 -0.284 RESID 36 (V): CB 33.600 33.600 34.695 -1.095 RESID 36 (V): H 9.040 9.040 8.820 0.220 RESID 37 (L): N 127.340 127.340 129.337 -1.997 RESID 37 (L): HA 5.070 5.070 4.582 0.488 RESID 37 (L): C 176.570 176.570 175.682 0.888 RESID 37 (L): CA 53.290 53.290 54.590 -1.300 RESID 37 (L): CB 43.090 43.090 42.657 0.433 RESID 37 (L): H 8.680 8.680 8.434 0.246 RESID 38 (V): N 123.160 123.160 122.952 0.208 RESID 38 (V): HA 4.650 4.650 4.437 0.213 RESID 38 (V): C 174.400 174.400 173.775 0.625 RESID 38 (V): CA 59.900 59.900 60.533 -0.633 RESID 38 (V): CB 35.480 35.480 35.616 -0.136 RESID 38 (V): H 9.110 9.110 8.053 1.057 RESID 39 (D): N 124.800 124.800 123.707 1.093 RESID 39 (D): HA 4.860 4.860 4.862 -0.002 RESID 39 (D): C 175.670 175.670 175.323 0.347 RESID 39 (D): CA 52.670 52.670 52.851 -0.181 RESID 39 (D): CB 41.180 41.180 42.601 -1.421 RESID 39 (D): H 9.130 9.130 8.633 0.497 RESID 40 (A): N 131.900 131.900 128.516 3.384 RESID 40 (A): HA 4.720 4.720 4.459 0.261 RESID 40 (A): C 176.360 176.360 177.162 -0.802 RESID 40 (A): CA 50.270 50.270 51.097 -0.827 RESID 40 (A): CB 19.180 19.180 18.715 0.465 RESID 40 (A): H 9.200 9.200 8.700 0.500 RESID 41 (G): N 106.920 106.920 107.829 -0.909 RESID 41 (G): C 174.910 174.910 174.007 0.903 RESID 41 (G): CA 45.820 45.820 45.246 0.574 RESID 41 (G): H 8.480 8.480 7.960 0.520 RESID 42 (L): N 119.140 119.140 117.114 2.026 RESID 42 (L): HA 4.470 4.470 4.884 -0.414 RESID 42 (L): C 177.120 177.120 175.653 1.467 RESID 42 (L): CA 53.800 53.800 53.123 0.677 RESID 42 (L): CB 41.040 41.040 42.961 -1.921 RESID 42 (L): H 7.530 7.530 7.697 -0.167 RESID 43 (K): N 118.930 118.930 118.132 0.798 RESID 43 (K): HA 3.900 3.900 4.277 -0.377 RESID 43 (K): C 176.330 176.330 176.847 -0.517 RESID 43 (K): CA 58.660 58.660 57.343 1.317 RESID 43 (K): CB 31.770 31.770 32.882 -1.112 RESID 43 (K): H 8.360 8.360 8.352 0.008 RESID 44 (S): N 110.660 110.660 117.564 -6.904 RESID 44 (S): HA 4.480 4.480 4.515 -0.035 RESID 44 (S): C 173.600 173.600 173.776 -0.176 RESID 44 (S): CA 56.480 56.480 58.027 -1.547 RESID 44 (S): CB 65.010 65.010 63.747 1.263 RESID 44 (S): H 7.410 7.410 7.901 -0.491 RESID 45 (E): N 122.630 122.630 125.979 -3.349 RESID 45 (E): HA 4.290 4.290 4.062 0.228 RESID 45 (E): C 176.430 176.430 176.456 -0.026 RESID 45 (E): CA 57.710 57.710 57.317 0.393 RESID 45 (E): CB 29.650 29.650 29.543 0.107 RESID 45 (E): H 8.820 8.820 8.631 0.189 RESID 46 (S): N 119.370 119.370 122.282 -2.912 RESID 46 (S): HA 4.530 4.530 4.309 0.221 RESID 46 (S): C 172.070 172.070 174.149 -2.079 RESID 46 (S): CA 58.460 58.460 59.177 -0.717 RESID 46 (S): CB 64.560 64.560 63.602 0.958 RESID 46 (S): H 9.000 9.000 8.076 0.924 RESID 47 (A): N 128.620 128.620 130.234 -1.614 RESID 47 (A): HA 4.820 4.820 4.312 0.508 RESID 47 (A): C 176.140 176.140 176.476 -0.336 RESID 47 (A): CA 50.890 50.890 52.210 -1.320 RESID 47 (A): CB 19.560 19.560 19.197 0.363 RESID 47 (A): H 8.530 8.530 8.635 -0.105 RESID 48 (I): N 125.700 125.700 124.934 0.766 RESID 48 (I): HA 4.650 4.650 4.631 0.019 RESID 48 (I): C 173.370 173.370 173.763 -0.393 RESID 48 (I): CA 57.400 57.400 57.343 0.057 RESID 48 (I): CB 40.920 40.920 41.727 -0.807 RESID 48 (I): H 9.180 9.180 7.957 1.223 RESID 49 (P): HA 4.450 4.450 4.631 -0.181 RESID 49 (P): C 177.590 177.590 177.512 0.078 RESID 49 (P): CA 63.860 63.860 62.687 1.173 RESID 49 (P): CB 32.540 32.540 31.987 0.553 RESID 50 (A): N 125.830 125.830 128.131 -2.301 RESID 50 (A): HA 3.970 3.970 4.262 -0.292 RESID 50 (A): C 178.890 178.890 179.215 -0.325 RESID 50 (A): CA 54.790 54.790 55.146 -0.356 RESID 50 (A): CB 17.960 17.960 18.679 -0.719 RESID 50 (A): H 8.240 8.240 8.288 -0.048 RESID 51 (E): N 115.100 115.100 115.827 -0.727 RESID 51 (E): HA 3.690 3.690 3.983 -0.293 RESID 51 (E): C 177.810 177.810 177.760 0.050 RESID 51 (E): CA 59.070 59.070 58.722 0.348 RESID 51 (E): CB 29.000 29.000 29.059 -0.059 RESID 51 (E): H 8.570 8.570 8.830 -0.260 RESID 52 (Q): N 115.730 115.730 116.642 -0.912 RESID 52 (Q): HA 3.880 3.880 4.162 -0.282 RESID 52 (Q): C 175.860 175.860 177.495 -1.635 RESID 52 (Q): CA 57.540 57.540 57.495 0.046 RESID 52 (Q): CB 27.890 27.890 29.333 -1.443 RESID 52 (Q): H 7.450 7.450 7.754 -0.304 RESID 53 (F): N 115.730 115.730 116.453 -0.723 RESID 53 (F): HA 4.680 4.680 4.376 0.304 RESID 53 (F): C 174.660 174.660 176.991 -2.331 RESID 53 (F): CA 56.770 56.770 60.059 -3.289 RESID 53 (F): CB 40.270 40.270 39.221 1.049 RESID 53 (F): H 7.850 7.850 7.317 0.533 RESID 54 (K): N 119.700 119.700 118.769 0.931 RESID 54 (K): HA 4.690 4.690 4.324 0.366 RESID 54 (K): C 176.780 176.780 175.651 1.129 RESID 54 (K): CA 56.030 56.030 56.369 -0.339 RESID 54 (K): CB 34.870 34.870 33.536 1.334 RESID 54 (K): H 7.010 7.010 8.211 -1.201 RESID 55 (N): N 120.160 120.160 116.411 3.749 RESID 55 (N): HA 4.660 4.660 4.863 -0.203 RESID 55 (N): C 177.610 177.610 176.798 0.812 RESID 55 (N): CA 50.740 50.740 52.005 -1.265 RESID 55 (N): CB 38.610 38.610 40.202 -1.592 RESID 55 (N): H 8.540 8.540 7.981 0.559 RESID 56 (A): N 120.710 120.710 121.068 -0.358 RESID 56 (A): HA 4.040 4.040 4.106 -0.066 RESID 56 (A): C 178.550 178.550 178.827 -0.277 RESID 56 (A): CA 54.550 54.550 54.775 -0.225 RESID 56 (A): CB 18.030 18.030 18.682 -0.652 RESID 56 (A): H 8.430 8.430 8.637 -0.207 RESID 57 (Q): N 114.930 114.930 117.546 -2.616 RESID 57 (Q): HA 4.310 4.310 4.235 0.075 RESID 57 (Q): C 176.090 176.090 176.640 -0.550 RESID 57 (Q): CA 55.810 55.810 56.036 -0.226 RESID 57 (Q): CB 28.660 28.660 28.677 -0.017 RESID 57 (Q): H 7.590 7.590 8.067 -0.477 RESID 58 (G): N 107.910 107.910 107.070 0.840 RESID 58 (G): C 173.640 173.640 173.367 0.273 RESID 58 (G): CA 45.400 45.400 44.845 0.555 RESID 58 (G): H 8.160 8.160 7.801 0.359 RESID 59 (E): N 119.720 119.720 118.598 1.122 RESID 59 (E): HA 4.340 4.340 4.500 -0.160 RESID 59 (E): C 175.790 175.790 175.486 0.304 RESID 59 (E): CA 54.330 54.330 54.584 -0.254 RESID 59 (E): CB 30.790 30.790 32.503 -1.713 RESID 59 (E): H 7.720 7.720 7.899 -0.179 RESID 60 (L): N 123.030 123.030 126.342 -3.312 RESID 60 (L): HA 4.300 4.300 4.201 0.099 RESID 60 (L): C 177.670 177.670 177.315 0.355 RESID 60 (L): CA 55.000 55.000 56.207 -1.207 RESID 60 (L): CB 43.000 43.000 42.574 0.426 RESID 60 (L): H 8.710 8.710 8.739 -0.029 RESID 61 (E): N 123.570 123.570 123.890 -0.320 RESID 61 (E): HA 4.380 4.380 4.103 0.277 RESID 61 (E): C 175.390 175.390 176.342 -0.952 RESID 61 (E): CA 55.860 55.860 57.742 -1.882 RESID 61 (E): CB 30.200 30.200 29.679 0.521 RESID 61 (E): H 8.800 8.800 8.802 -0.002 RESID 62 (I): N 113.670 113.670 114.739 -1.069 RESID 62 (I): HA 4.430 4.430 4.342 0.088 RESID 62 (I): C 172.590 172.590 174.548 -1.958 RESID 62 (I): CA 58.980 58.980 59.564 -0.584 RESID 62 (I): CB 41.870 41.870 40.073 1.797 RESID 62 (I): H 6.790 6.790 7.462 -0.672 RESID 63 (Q): N 119.490 119.490 119.340 0.150 RESID 63 (Q): HA 4.380 4.380 4.431 -0.051 RESID 63 (Q): C 175.070 175.070 173.822 1.248 RESID 63 (Q): CA 53.230 53.230 54.277 -1.047 RESID 63 (Q): CB 32.650 32.650 32.784 -0.134 RESID 63 (Q): H 8.380 8.380 8.193 0.187 RESID 64 (V): N 120.770 120.770 121.029 -0.259 RESID 64 (V): HA 3.090 3.090 3.608 -0.518 RESID 64 (V): C 177.130 177.130 176.691 0.439 RESID 64 (V): CA 65.610 65.610 63.946 1.664 RESID 64 (V): CB 31.120 31.120 31.430 -0.310 RESID 64 (V): H 8.370 8.370 8.345 0.025 RESID 65 (G): N 116.720 116.720 116.470 0.250 RESID 65 (G): C 174.150 174.150 173.792 0.358 RESID 65 (G): CA 44.410 44.410 44.585 -0.175 RESID 65 (G): H 8.870 8.870 8.867 0.003 RESID 66 (D): N 121.340 121.340 122.481 -1.141 RESID 66 (D): HA 4.490 4.490 4.920 -0.430 RESID 66 (D): C 175.190 175.190 175.005 0.185 RESID 66 (D): CA 54.780 54.780 53.080 1.700 RESID 66 (D): CB 40.930 40.930 43.144 -2.214 RESID 66 (D): H 7.810 7.810 7.805 0.005 RESID 67 (E): N 119.480 119.480 121.202 -1.722 RESID 67 (E): HA 5.140 5.140 4.515 0.625 RESID 67 (E): C 176.490 176.490 175.785 0.705 RESID 67 (E): CA 54.950 54.950 56.960 -2.010 RESID 67 (E): CB 31.210 31.210 30.023 1.187 RESID 67 (E): H 8.320 8.320 8.616 -0.296 RESID 68 (V): N 116.520 116.520 117.471 -0.951 RESID 68 (V): HA 4.510 4.510 4.558 -0.048 RESID 68 (V): C 173.620 173.620 173.760 -0.140 RESID 68 (V): CA 58.880 58.880 59.608 -0.728 RESID 68 (V): CB 35.940 35.940 35.026 0.914 RESID 68 (V): H 8.690 8.690 8.268 0.422 RESID 69 (D): N 122.790 122.790 122.499 0.291 RESID 69 (D): HA 5.130 5.130 4.926 0.204 RESID 69 (D): C 175.910 175.910 175.797 0.113 RESID 69 (D): CA 53.870 53.870 54.355 -0.485 RESID 69 (D): CB 41.640 41.640 41.763 -0.123 RESID 69 (D): H 8.280 8.280 8.431 -0.151 RESID 70 (V): N 120.490 120.490 122.092 -1.602 RESID 70 (V): HA 4.280 4.280 4.326 -0.046 RESID 70 (V): C 173.530 173.530 174.445 -0.915 RESID 70 (V): CA 60.120 60.120 60.480 -0.360 RESID 70 (V): CB 34.830 34.830 35.642 -0.812 RESID 70 (V): H 9.090 9.090 9.072 0.018 RESID 71 (A): N 127.580 127.580 128.505 -0.925 RESID 71 (A): HA 4.660 4.660 4.376 0.284 RESID 71 (A): C 177.380 177.380 176.832 0.548 RESID 71 (A): CA 50.930 50.930 51.045 -0.115 RESID 71 (A): CB 18.800 18.800 18.694 0.106 RESID 71 (A): H 8.460 8.460 8.465 -0.005 RESID 72 (L): N 124.200 124.200 125.370 -1.170 RESID 72 (L): HA 4.230 4.230 4.210 0.021 RESID 72 (L): CA 55.090 55.090 55.336 -0.246 RESID 72 (L): CB 42.450 42.450 42.196 0.254 RESID 72 (L): H 8.390 8.390 8.524 -0.134 RESID 73 (D): N 119.980 119.980 126.933 -6.953 RESID 73 (D): HA 4.450 4.450 4.677 -0.227 RESID 73 (D): C 175.910 175.910 175.865 0.045 RESID 73 (D): CA 54.480 54.480 52.494 1.986 RESID 73 (D): H 8.440 8.440 8.151 0.289 RESID 74 (A): N 122.830 122.830 122.180 0.650 RESID 74 (A): HA 4.240 4.240 4.521 -0.281 RESID 74 (A): C 177.690 177.690 177.342 0.348 RESID 74 (A): CA 52.360 52.360 52.026 0.334 RESID 74 (A): CB 19.330 19.330 18.437 0.893 RESID 74 (A): H 7.920 7.920 8.391 -0.471 RESID 75 (V): N 118.360 118.360 123.074 -4.714 RESID 75 (V): HA 3.970 3.970 4.228 -0.258 RESID 75 (V): C 176.370 176.370 176.292 0.078 RESID 75 (V): CA 62.260 62.260 62.081 0.179 RESID 75 (V): CB 32.770 32.770 33.181 -0.411 RESID 75 (V): H 7.840 7.840 8.175 -0.335 RESID 76 (E): N 123.790 123.790 127.270 -3.480 RESID 76 (E): HA 4.150 4.150 4.353 -0.203 RESID 76 (E): C 176.320 176.320 175.407 0.913 RESID 76 (E): CA 56.600 56.600 55.858 0.741 RESID 76 (E): CB 30.150 30.150 30.431 -0.281 RESID 76 (E): H 8.380 8.380 8.799 -0.419 RESID 77 (D): N 121.320 121.320 117.620 3.700 RESID 77 (D): HA 4.450 4.450 5.092 -0.642 RESID 77 (D): C 176.740 176.740 174.721 2.019 RESID 77 (D): CA 54.530 54.530 53.373 1.157 RESID 77 (D): CB 41.230 41.230 43.129 -1.899 RESID 77 (D): H 8.270 8.270 8.787 -0.517 RESID 78 (G): N 108.570 108.570 107.282 1.288 RESID 78 (G): C 174.350 174.350 173.598 0.752 RESID 78 (G): CA 45.390 45.390 44.715 0.675 RESID 78 (G): H 8.180 8.180 8.247 -0.067 RESID 79 (F): N 119.990 119.990 117.141 2.849 RESID 79 (F): HA 4.510 4.510 4.670 -0.160 RESID 79 (F): C 176.430 176.430 175.446 0.984 RESID 79 (F): CA 58.150 58.150 57.500 0.650 RESID 79 (F): CB 39.300 39.300 39.564 -0.264 RESID 79 (F): H 8.090 8.090 7.713 0.377 RESID 80 (G): N 110.050 110.050 111.519 -1.469 RESID 80 (G): C 174.200 174.200 173.955 0.245 RESID 80 (G): CA 45.390 45.390 44.234 1.156 RESID 80 (G): H 8.320 8.320 7.249 1.071 RESID 81 (E): N 120.580 120.580 120.541 0.039 RESID 81 (E): HA 4.240 4.240 4.365 -0.125 RESID 81 (E): C 176.940 176.940 177.274 -0.334 RESID 81 (E): CA 56.710 56.710 57.336 -0.626 RESID 81 (E): CB 30.200 30.200 30.270 -0.070 RESID 81 (E): H 8.180 8.180 8.235 -0.055 RESID 82 (T): N 114.960 114.960 118.778 -3.818 RESID 82 (T): HA 4.230 4.230 4.249 -0.019 RESID 82 (T): C 174.810 174.810 174.102 0.708 RESID 82 (T): CA 62.230 62.230 62.368 -0.138 RESID 82 (T): CB 69.830 69.830 69.653 0.177 RESID 82 (T): H 8.180 8.180 8.406 -0.226 RESID 83 (L): N 123.940 123.940 125.590 -1.650 RESID 83 (L): HA 4.200 4.200 4.719 -0.519 RESID 83 (L): C 177.640 177.640 175.608 2.032 RESID 83 (L): CA 55.940 55.940 54.581 1.359 RESID 83 (L): CB 42.060 42.060 43.977 -1.917 RESID 83 (L): H 8.170 8.170 8.201 -0.031 RESID 84 (L): N 121.100 121.100 124.704 -3.604 RESID 84 (L): HA 4.230 4.230 4.714 -0.484 RESID 84 (L): CA 55.800 55.800 54.710 1.090 RESID 84 (L): H 8.090 8.090 8.359 -0.269 RESID 85 (S): N 116.980 116.980 117.116 -0.136 RESID 85 (S): HA 4.310 4.310 4.773 -0.463 RESID 85 (S): CA 58.740 58.740 57.476 1.264 RESID 85 (S): CB 63.630 63.630 65.380 -1.750 RESID 85 (S): H 8.260 8.260 8.446 -0.186 RESID 87 (E): N 120.310 120.310 120.134 0.176 RESID 87 (E): HA 4.170 4.170 4.076 0.094 RESID 87 (E): H 8.120 8.120 8.737 -0.617 RESID 88 (K): N 120.780 120.780 114.760 6.020 RESID 88 (K): HA 4.040 4.040 4.116 -0.076 RESID 88 (K): C 175.640 175.640 177.116 -1.476 RESID 88 (K): H 8.080 8.080 7.823 0.257 RESID 89 (A): N 124.250 124.250 124.614 -0.364 RESID 89 (A): HA 4.150 4.150 4.223 -0.073 RESID 89 (A): C 178.150 178.150 177.172 0.978 RESID 89 (A): CA 52.860 52.860 53.209 -0.349 RESID 89 (A): CB 18.950 18.950 19.234 -0.284 RESID 89 (A): H 8.310 8.310 7.554 0.756 RESID 90 (K): N 119.430 119.430 121.682 -2.252 RESID 90 (K): HA 4.110 4.110 4.518 -0.408 RESID 90 (K): C 176.890 176.890 176.792 0.098 RESID 90 (K): CA 56.630 56.630 55.137 1.493 RESID 90 (K): CB 32.690 32.690 35.462 -2.772 RESID 90 (K): H 7.940 7.940 8.385 -0.445 RESID 91 (R): N 121.080 121.080 123.704 -2.624 RESID 91 (R): HA 4.130 4.130 4.383 -0.253 RESID 91 (R): CA 56.510 56.510 56.686 -0.176 RESID 91 (R): CB 30.450 30.450 30.389 0.061 RESID 91 (R): H 8.050 8.050 8.701 -0.651 RESID 92 (H): HA 4.390 4.390 5.071 -0.681 RESID 92 (H): CA 56.660 56.660 54.763 1.897 RESID 92 (H): CB 30.480 30.480 32.325 -1.845 RESID 93 (E): N 121.620 121.620 120.421 1.199 RESID 93 (E): HA 4.030 4.030 4.948 -0.918 RESID 93 (E): C 176.200 176.200 175.006 1.194 RESID 93 (E): CA 56.510 56.510 54.743 1.767 RESID 93 (E): CB 30.100 30.100 32.311 -2.211 RESID 93 (E): H 8.220 8.220 8.982 -0.762 RESID 94 (A): N 123.790 123.790 122.238 1.552 RESID 94 (A): HA 4.130 4.130 4.804 -0.674 RESID 94 (A): C 177.380 177.380 175.143 2.237 RESID 94 (A): CA 52.680 52.680 51.645 1.035 RESID 94 (A): CB 18.900 18.900 19.756 -0.857 RESID 94 (A): H 8.170 8.170 8.662 -0.492 RESID 95 (W): N 119.340 119.340 122.608 -3.268 RESID 95 (W): HA 4.550 4.550 5.380 -0.830 RESID 95 (W): C 176.030 176.030 175.442 0.588 RESID 95 (W): CA 57.140 57.140 57.101 0.039 RESID 95 (W): CB 29.200 29.200 31.729 -2.529 RESID 95 (W): H 7.860 7.860 8.599 -0.739 RESID 96 (I): N 121.800 121.800 123.816 -2.016 RESID 96 (I): HA 3.980 3.980 4.344 -0.364 RESID 96 (I): C 175.910 175.910 175.436 0.474 RESID 96 (I): CA 61.100 61.100 61.084 0.016 RESID 96 (I): CB 38.730 38.730 38.569 0.161 RESID 96 (I): H 7.710 7.710 8.437 -0.727 RESID 97 (T): N 118.290 118.290 116.652 1.638 RESID 97 (T): HA 4.190 4.190 4.997 -0.807 RESID 97 (T): C 174.030 174.030 173.982 0.048 RESID 97 (T): CA 61.670 61.670 61.298 0.372 RESID 97 (T): CB 69.620 69.620 72.168 -2.548 RESID 97 (T): H 8.010 8.010 8.378 -0.368 RESID 98 (L): N 125.090 125.090 120.472 4.618 RESID 98 (L): HA 4.240 4.240 4.824 -0.584 RESID 98 (L): C 176.990 176.990 176.914 0.076 RESID 98 (L): CA 55.040 55.040 53.682 1.357 RESID 98 (L): CB 42.270 42.270 43.727 -1.457 RESID 98 (L): H 8.120 8.120 7.910 0.210 RESID 99 (E): N 122.400 122.400 119.258 3.142 RESID 99 (E): HA 4.150 4.150 4.162 -0.012 RESID 99 (E): C 175.280 175.280 177.147 -1.867 RESID 99 (E): CA 56.480 56.480 57.791 -1.312 RESID 99 (E): CB 29.900 29.900 29.609 0.291 RESID 99 (E): H 8.240 8.240 8.358 -0.118 N HA C CA CB H RESID 7 (D): 7.158 0.039 -0.570 -0.669 0.090 0.623 RESID 8 (P): ----- -0.192 0.382 -0.249 -0.303 ----- RESID 9 (F): 1.814 -0.379 2.080 1.734 -1.776 0.716 RESID 10 (T): 4.359 -0.337 0.413 1.208 0.161 -0.671 RESID 11 (E): 3.180 -0.595 1.053 1.351 -1.011 0.043 RESID 12 (S): 1.822 -0.317 2.039 0.702 -0.852 -0.310 RESID 13 (L): -0.364 -0.336 0.882 0.014 -0.486 -0.356 RESID 14 (K): -2.686 -0.360 0.886 1.009 0.576 -0.601 RESID 15 (E): 0.118 -0.096 0.521 0.121 ----- 0.238 RESID 16 (I): -3.747 -0.310 0.321 -0.228 -0.160 -0.434 RESID 17 (E): -0.715 -0.140 0.227 -0.084 ----- -0.622 RESID 18 (T): 3.066 -0.177 -0.176 -0.453 -0.143 0.293 RESID 19 (R): 1.949 -0.206 ----- 0.151 -0.636 -0.156 RESID 20 (P): ----- -0.141 1.272 0.373 -0.166 ----- RESID 21 (G): -2.708 ----- -0.356 -0.558 ----- -0.181 RESID 22 (S): -4.456 -0.336 0.134 0.163 1.974 -0.339 RESID 23 (I): 0.102 0.115 1.314 -1.086 -1.972 0.321 RESID 24 (V): -2.627 -0.000 -0.777 -0.103 -0.450 0.054 RESID 25 (R): -4.802 -0.107 0.541 -0.781 -0.050 -0.472 RESID 26 (G): -1.901 ----- -0.586 -0.025 ----- 0.029 RESID 27 (V): -1.340 0.081 1.067 -0.427 -0.132 -0.297 RESID 28 (V): -2.739 -0.229 0.391 -0.163 0.742 0.582 RESID 29 (V): 0.043 0.107 0.032 -0.649 1.235 1.088 RESID 30 (A): 0.230 -0.123 -0.490 0.487 0.558 0.190 RESID 31 (I): -1.892 0.018 -1.164 1.980 3.685 0.052 RESID 32 (D): -0.084 0.196 -2.134 -2.577 0.809 0.719 RESID 33 (K): 1.515 -0.402 -0.081 0.445 -2.124 -0.072 RESID 34 (D): -0.324 -0.008 0.560 1.047 0.271 0.312 RESID 35 (V): 6.755 -0.261 -2.158 0.934 1.467 0.720 RESID 36 (V): 6.240 -0.076 -0.416 -0.284 -1.095 0.220 RESID 37 (L): -1.997 0.488 0.888 -1.300 0.433 0.246 RESID 38 (V): 0.208 0.213 0.625 -0.633 -0.136 1.057 RESID 39 (D): 1.093 -0.002 0.347 -0.181 -1.421 0.497 RESID 40 (A): 3.384 0.261 -0.802 -0.827 0.465 0.500 RESID 41 (G): -0.909 ----- 0.903 0.574 ----- 0.520 RESID 42 (L): 2.026 -0.414 1.467 0.677 -1.921 -0.167 RESID 43 (K): 0.798 -0.377 -0.517 1.317 -1.112 0.008 RESID 44 (S): -6.904 -0.035 -0.176 -1.547 1.263 -0.491 RESID 45 (E): -3.349 0.228 -0.026 0.393 0.107 0.189 RESID 46 (S): -2.912 0.221 -2.079 -0.717 0.958 0.924 RESID 47 (A): -1.614 0.508 -0.336 -1.320 0.363 -0.105 RESID 48 (I): 0.766 0.019 -0.393 0.057 -0.807 1.223 RESID 49 (P): ----- -0.181 0.078 1.173 0.553 ----- RESID 50 (A): -2.301 -0.292 -0.325 -0.356 -0.719 -0.048 RESID 51 (E): -0.727 -0.293 0.050 0.348 -0.059 -0.260 RESID 52 (Q): -0.912 -0.282 -1.635 0.046 -1.443 -0.304 RESID 53 (F): -0.723 0.304 -2.331 -3.289 1.049 0.533 RESID 54 (K): 0.931 0.366 1.129 -0.339 1.334 -1.201 RESID 55 (N): 3.749 -0.203 0.812 -1.265 -1.592 0.559 RESID 56 (A): -0.358 -0.066 -0.277 -0.225 -0.652 -0.207 RESID 57 (Q): -2.616 0.075 -0.550 -0.226 -0.017 -0.477 RESID 58 (G): 0.840 ----- 0.273 0.555 ----- 0.359 RESID 59 (E): 1.122 -0.160 0.304 -0.254 -1.713 -0.179 RESID 60 (L): -3.312 0.099 0.355 -1.207 0.426 -0.029 RESID 61 (E): -0.320 0.277 -0.952 -1.882 0.521 -0.002 RESID 62 (I): -1.069 0.088 -1.958 -0.584 1.797 -0.672 RESID 63 (Q): 0.150 -0.051 1.248 -1.047 -0.134 0.187 RESID 64 (V): -0.259 -0.518 0.439 1.664 -0.310 0.025 RESID 65 (G): 0.250 ----- 0.358 -0.175 ----- 0.003 RESID 66 (D): -1.141 -0.430 0.185 1.700 -2.214 0.005 RESID 67 (E): -1.722 0.625 0.705 -2.010 1.187 -0.296 RESID 68 (V): -0.951 -0.048 -0.140 -0.728 0.914 0.422 RESID 69 (D): 0.291 0.204 0.113 -0.485 -0.123 -0.151 RESID 70 (V): -1.602 -0.046 -0.915 -0.360 -0.812 0.018 RESID 71 (A): -0.925 0.284 0.548 -0.115 0.106 -0.005 RESID 72 (L): -1.170 0.021 ----- -0.246 0.254 -0.134 RESID 73 (D): -6.953 -0.227 0.045 1.986 ----- 0.289 RESID 74 (A): 0.650 -0.281 0.348 0.334 0.893 -0.471 RESID 75 (V): -4.714 -0.258 0.078 0.179 -0.411 -0.335 RESID 76 (E): -3.480 -0.203 0.913 0.741 -0.281 -0.419 RESID 77 (D): 3.700 -0.642 2.019 1.157 -1.899 -0.517 RESID 78 (G): 1.288 ----- 0.752 0.675 ----- -0.067 RESID 79 (F): 2.849 -0.160 0.984 0.650 -0.264 0.377 RESID 80 (G): -1.469 ----- 0.245 1.156 ----- 1.071 RESID 81 (E): 0.039 -0.125 -0.334 -0.626 -0.070 -0.055 RESID 82 (T): -3.818 -0.019 0.708 -0.138 0.177 -0.226 RESID 83 (L): -1.650 -0.519 2.032 1.359 -1.917 -0.031 RESID 84 (L): -3.604 -0.484 ----- 1.090 ----- -0.269 RESID 85 (S): -0.136 -0.463 ----- 1.264 -1.750 -0.186 RESID 87 (E): 0.176 0.094 ----- ----- ----- -0.617 RESID 88 (K): 6.020 -0.076 -1.476 ----- ----- 0.257 RESID 89 (A): -0.364 -0.073 0.978 -0.349 -0.284 0.756 RESID 90 (K): -2.252 -0.408 0.098 1.493 -2.772 -0.445 RESID 91 (R): -2.624 -0.253 ----- -0.176 0.061 -0.651 RESID 92 (H): ----- -0.681 ----- 1.897 -1.845 ----- RESID 93 (E): 1.199 -0.918 1.194 1.767 -2.211 -0.762 RESID 94 (A): 1.552 -0.674 2.237 1.035 -0.857 -0.492 RESID 95 (W): -3.268 -0.830 0.588 0.039 -2.529 -0.739 RESID 96 (I): -2.016 -0.364 0.474 0.016 0.161 -0.727 RESID 97 (T): 1.638 -0.807 0.048 0.372 -2.548 -0.368 RESID 98 (L): 4.618 -0.584 0.076 1.357 -1.457 0.210 RESID 99 (E): 3.142 -0.012 -1.867 -1.312 0.291 -0.118 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 89 Average Difference: 0.274 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 100 Average Difference: 0.139 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 86 Average Difference: -0.161 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 91 Average Difference: -0.066 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 80 Average Difference: 0.285 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 89 Average Difference: 0.001 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 121.529 -2.119 RESID 6 (I): HA 4.100 4.100 3.826 0.274 RESID 6 (I): C 175.700 175.700 174.519 1.181 RESID 6 (I): CA 60.890 60.890 61.320 -0.430 RESID 6 (I): CB 39.080 39.080 37.322 1.758 RESID 6 (I): H 8.360 8.360 8.216 0.144 RESID 7 (D): N 126.100 126.100 118.375 7.725 RESID 7 (D): HA 4.800 4.800 4.225 0.575 RESID 7 (D): C 174.610 174.610 175.307 -0.697 RESID 7 (D): CA 51.910 51.910 54.121 -2.211 RESID 7 (D): CB 41.240 41.240 39.648 1.592 RESID 7 (D): H 8.420 8.420 8.470 -0.050 RESID 8 (P): HA 4.240 4.240 4.205 0.035 RESID 8 (P): C 177.110 177.110 176.721 0.389 RESID 8 (P): CA 63.540 63.540 64.774 -1.234 RESID 8 (P): CB 31.880 31.880 31.861 0.019 RESID 9 (F): N 119.020 119.020 112.021 6.999 RESID 9 (F): HA 4.490 4.490 4.877 -0.387 RESID 9 (F): C 176.380 176.380 175.970 0.410 RESID 9 (F): CA 58.320 58.320 57.484 0.836 RESID 9 (F): CB 38.770 38.770 38.109 0.661 RESID 9 (F): H 8.210 8.210 6.900 1.310 RESID 10 (T): N 115.230 115.230 114.291 0.939 RESID 10 (T): HA 4.110 4.110 4.360 -0.250 RESID 10 (T): C 174.660 174.660 173.989 0.671 RESID 10 (T): CA 62.490 62.490 61.331 1.159 RESID 10 (T): CB 69.550 69.550 67.104 2.446 RESID 10 (T): H 7.740 7.740 7.625 0.115 RESID 11 (E): N 122.990 122.990 123.148 -0.158 RESID 11 (E): HA 4.120 4.120 4.231 -0.111 RESID 11 (E): C 176.620 176.620 176.230 0.390 RESID 11 (E): CA 56.920 56.920 57.215 -0.296 RESID 11 (E): CB 29.900 29.900 30.314 -0.415 RESID 11 (E): H 8.170 8.170 7.896 0.274 RESID 12 (S): N 116.410 116.410 119.516 -3.106 RESID 12 (S): HA 4.290 4.290 4.933 -0.643 RESID 12 (S): C 174.570 174.570 173.363 1.207 RESID 12 (S): CA 58.540 58.540 57.896 0.644 RESID 12 (S): CB 63.460 63.460 64.603 -1.143 RESID 12 (S): H 8.150 8.150 8.477 -0.327 RESID 13 (L): N 123.780 123.780 123.648 0.132 RESID 13 (L): HA 4.210 4.210 4.485 -0.275 RESID 13 (L): C 177.370 177.370 175.622 1.748 RESID 13 (L): CA 55.240 55.240 55.599 -0.359 RESID 13 (L): CB 42.060 42.060 43.762 -1.702 RESID 13 (L): H 8.050 8.050 8.426 -0.376 RESID 14 (K): N 121.430 121.430 124.266 -2.836 RESID 14 (K): HA 4.160 4.160 4.300 -0.140 RESID 14 (K): C 176.560 176.560 175.855 0.705 RESID 14 (K): CA 56.340 56.340 55.896 0.444 RESID 14 (K): CB 32.950 32.950 30.948 2.002 RESID 14 (K): H 8.030 8.030 8.531 -0.501 RESID 15 (E): N 121.690 121.690 122.231 -0.541 RESID 15 (E): HA 4.160 4.160 4.219 -0.059 RESID 15 (E): C 176.410 176.410 175.917 0.493 RESID 15 (E): CA 56.530 56.530 55.990 0.540 RESID 15 (E): H 8.230 8.230 7.895 0.335 RESID 16 (I): N 121.200 121.200 126.065 -4.865 RESID 16 (I): HA 4.020 4.020 4.169 -0.149 RESID 16 (I): C 176.160 176.160 176.347 -0.187 RESID 16 (I): CA 61.130 61.130 61.282 -0.152 RESID 16 (I): CB 38.830 38.830 37.220 1.610 RESID 16 (I): H 8.010 8.010 8.562 -0.552 RESID 17 (E): N 124.670 124.670 126.629 -1.959 RESID 17 (E): HA 4.240 4.240 4.559 -0.319 RESID 17 (E): C 176.310 176.310 176.091 0.219 RESID 17 (E): CA 56.410 56.410 55.493 0.917 RESID 17 (E): H 8.340 8.340 8.769 -0.429 RESID 18 (T): N 116.050 116.050 115.307 0.743 RESID 18 (T): HA 4.200 4.200 4.267 -0.067 RESID 18 (T): C 174.110 174.110 173.965 0.145 RESID 18 (T): CA 61.570 61.570 62.033 -0.464 RESID 18 (T): CB 69.720 69.720 69.555 0.165 RESID 18 (T): H 8.090 8.090 7.486 0.604 RESID 19 (R): N 124.910 124.910 123.955 0.955 RESID 19 (R): HA 4.530 4.530 4.843 -0.313 RESID 19 (R): CA 53.920 53.920 53.835 0.085 RESID 19 (R): CB 30.080 30.080 29.488 0.592 RESID 19 (R): H 8.350 8.350 8.407 -0.057 RESID 20 (P): HA 4.320 4.320 4.511 -0.191 RESID 20 (P): C 177.240 177.240 176.490 0.750 RESID 20 (P): CA 63.420 63.420 62.661 0.759 RESID 20 (P): CB 31.980 31.980 32.297 -0.317 RESID 21 (G): N 109.690 109.690 106.983 2.707 RESID 21 (G): C 173.990 173.990 173.624 0.366 RESID 21 (G): CA 45.090 45.090 44.745 0.345 RESID 21 (G): H 8.460 8.460 8.155 0.305 RESID 22 (S): N 115.170 115.170 122.633 -7.463 RESID 22 (S): HA 4.380 4.380 4.766 -0.386 RESID 22 (S): C 173.110 173.110 173.197 -0.087 RESID 22 (S): CA 58.540 58.540 57.846 0.694 RESID 22 (S): CB 64.060 64.060 63.221 0.839 RESID 22 (S): H 8.100 8.100 8.592 -0.492 RESID 23 (I): N 122.590 122.590 122.526 0.064 RESID 23 (I): HA 4.680 4.680 4.447 0.233 RESID 23 (I): C 175.990 175.990 174.815 1.175 RESID 23 (I): CA 59.670 59.670 60.510 -0.840 RESID 23 (I): CB 39.190 39.190 41.032 -1.842 RESID 23 (I): H 7.970 7.970 7.874 0.096 RESID 24 (V): N 123.620 123.620 124.468 -0.848 RESID 24 (V): HA 4.440 4.440 4.477 -0.037 RESID 24 (V): C 173.350 173.350 173.847 -0.497 RESID 24 (V): CA 59.600 59.600 59.351 0.249 RESID 24 (V): CB 35.020 35.020 35.529 -0.509 RESID 24 (V): H 8.940 8.940 8.891 0.049 RESID 25 (R): N 123.390 123.390 127.107 -3.717 RESID 25 (R): HA 5.020 5.020 4.456 0.564 RESID 25 (R): C 176.170 176.170 175.373 0.797 RESID 25 (R): CA 54.370 54.370 55.637 -1.267 RESID 25 (R): CB 30.720 30.720 30.288 0.431 RESID 25 (R): H 8.190 8.190 8.696 -0.506 RESID 26 (G): N 111.510 111.510 114.408 -2.898 RESID 26 (G): C 171.120 171.120 172.210 -1.090 RESID 26 (G): CA 43.980 43.980 44.118 -0.138 RESID 26 (G): H 8.890 8.890 8.392 0.498 RESID 27 (V): N 117.440 117.440 118.199 -0.759 RESID 27 (V): HA 4.790 4.790 4.185 0.605 RESID 27 (V): C 175.610 175.610 174.542 1.068 RESID 27 (V): CA 59.800 59.800 61.570 -1.770 RESID 27 (V): CB 35.120 35.120 35.909 -0.789 RESID 27 (V): H 7.750 7.750 7.692 0.058 RESID 28 (V): N 126.620 126.620 128.050 -1.430 RESID 28 (V): HA 3.790 3.790 4.101 -0.311 RESID 28 (V): C 176.960 176.960 177.100 -0.140 RESID 28 (V): CA 63.950 63.950 63.719 0.230 RESID 28 (V): CB 31.540 31.540 30.310 1.230 RESID 28 (V): H 8.880 8.880 8.120 0.760 RESID 29 (V): N 126.200 126.200 125.621 0.579 RESID 29 (V): HA 4.310 4.310 4.283 0.027 RESID 29 (V): C 175.550 175.550 175.386 0.164 RESID 29 (V): CA 62.170 62.170 62.541 -0.371 RESID 29 (V): CB 33.380 33.380 32.589 0.791 RESID 29 (V): H 9.180 9.180 8.452 0.728 RESID 30 (A): N 121.340 121.340 121.554 -0.214 RESID 30 (A): HA 4.320 4.320 4.416 -0.096 RESID 30 (A): C 174.320 174.320 174.821 -0.501 RESID 30 (A): CA 52.550 52.550 52.244 0.306 RESID 30 (A): CB 21.890 21.890 20.875 1.015 RESID 30 (A): H 7.660 7.660 7.473 0.187 RESID 31 (I): N 120.290 120.290 123.411 -3.121 RESID 31 (I): HA 4.270 4.270 4.280 -0.010 RESID 31 (I): C 174.300 174.300 175.606 -1.306 RESID 31 (I): CA 61.590 61.590 59.868 1.722 RESID 31 (I): CB 41.240 41.240 37.232 4.008 RESID 31 (I): H 8.460 8.460 8.474 -0.014 RESID 32 (D): N 128.130 128.130 128.892 -0.762 RESID 32 (D): HA 4.720 4.720 4.548 0.172 RESID 32 (D): C 174.710 174.710 176.819 -2.109 RESID 32 (D): CA 52.700 52.700 55.170 -2.470 RESID 32 (D): CB 42.870 42.870 42.257 0.613 RESID 32 (D): H 8.510 8.510 7.804 0.706 RESID 33 (K): N 118.560 118.560 116.598 1.962 RESID 33 (K): HA 3.750 3.750 4.222 -0.472 RESID 33 (K): C 175.870 175.870 176.908 -1.038 RESID 33 (K): CA 58.740 58.740 58.481 0.259 RESID 33 (K): CB 31.000 31.000 33.145 -2.146 RESID 33 (K): H 8.440 8.440 8.335 0.105 RESID 34 (D): N 116.030 116.030 118.099 -2.069 RESID 34 (D): HA 4.680 4.680 4.976 -0.296 RESID 34 (D): C 176.480 176.480 175.263 1.217 RESID 34 (D): CA 55.130 55.130 54.499 0.631 RESID 34 (D): CB 42.050 42.050 43.735 -1.685 RESID 34 (D): H 8.600 8.600 8.405 0.195 RESID 35 (V): N 120.740 120.740 114.215 6.525 RESID 35 (V): HA 4.560 4.560 4.360 0.200 RESID 35 (V): C 172.730 172.730 174.125 -1.395 RESID 35 (V): CA 61.160 61.160 60.286 0.874 RESID 35 (V): CB 36.150 36.150 34.657 1.492 RESID 35 (V): H 8.100 8.100 7.354 0.746 RESID 36 (V): N 125.410 125.410 117.611 7.799 RESID 36 (V): HA 4.180 4.180 4.386 -0.206 RESID 36 (V): C 174.080 174.080 174.411 -0.331 RESID 36 (V): CA 61.010 61.010 61.341 -0.331 RESID 36 (V): CB 33.600 33.600 35.675 -2.075 RESID 36 (V): H 9.040 9.040 8.669 0.371 RESID 37 (L): N 127.340 127.340 126.655 0.685 RESID 37 (L): HA 5.070 5.070 4.774 0.296 RESID 37 (L): C 176.570 176.570 175.673 0.897 RESID 37 (L): CA 53.290 53.290 54.097 -0.807 RESID 37 (L): CB 43.090 43.090 43.806 -0.716 RESID 37 (L): H 8.680 8.680 9.030 -0.350 RESID 38 (V): N 123.160 123.160 122.723 0.437 RESID 38 (V): HA 4.650 4.650 4.566 0.084 RESID 38 (V): C 174.400 174.400 173.995 0.405 RESID 38 (V): CA 59.900 59.900 59.839 0.061 RESID 38 (V): CB 35.480 35.480 35.584 -0.104 RESID 38 (V): H 9.110 9.110 8.020 1.090 RESID 39 (D): N 124.800 124.800 122.578 2.222 RESID 39 (D): HA 4.860 4.860 4.846 0.014 RESID 39 (D): C 175.670 175.670 175.659 0.011 RESID 39 (D): CA 52.670 52.670 52.563 0.106 RESID 39 (D): CB 41.180 41.180 41.729 -0.549 RESID 39 (D): H 9.130 9.130 8.566 0.564 RESID 40 (A): N 131.900 131.900 128.470 3.430 RESID 40 (A): HA 4.720 4.720 4.469 0.251 RESID 40 (A): C 176.360 176.360 177.434 -1.074 RESID 40 (A): CA 50.270 50.270 51.482 -1.212 RESID 40 (A): CB 19.180 19.180 18.520 0.660 RESID 40 (A): H 9.200 9.200 8.585 0.615 RESID 41 (G): N 106.920 106.920 108.550 -1.630 RESID 41 (G): C 174.910 174.910 173.817 1.093 RESID 41 (G): CA 45.820 45.820 45.178 0.642 RESID 41 (G): H 8.480 8.480 8.006 0.474 RESID 42 (L): N 119.140 119.140 117.597 1.543 RESID 42 (L): HA 4.470 4.470 4.941 -0.471 RESID 42 (L): C 177.120 177.120 175.668 1.452 RESID 42 (L): CA 53.800 53.800 53.196 0.604 RESID 42 (L): CB 41.040 41.040 43.046 -2.006 RESID 42 (L): H 7.530 7.530 7.860 -0.330 RESID 43 (K): N 118.930 118.930 118.335 0.595 RESID 43 (K): HA 3.900 3.900 4.195 -0.295 RESID 43 (K): C 176.330 176.330 176.622 -0.292 RESID 43 (K): CA 58.660 58.660 56.967 1.693 RESID 43 (K): CB 31.770 31.770 32.630 -0.860 RESID 43 (K): H 8.360 8.360 8.353 0.007 RESID 44 (S): N 110.660 110.660 116.217 -5.557 RESID 44 (S): HA 4.480 4.480 4.527 -0.047 RESID 44 (S): C 173.600 173.600 174.107 -0.507 RESID 44 (S): CA 56.480 56.480 56.985 -0.505 RESID 44 (S): CB 65.010 65.010 63.879 1.131 RESID 44 (S): H 7.410 7.410 7.713 -0.303 RESID 45 (E): N 122.630 122.630 126.091 -3.461 RESID 45 (E): HA 4.290 4.290 4.087 0.203 RESID 45 (E): C 176.430 176.430 176.771 -0.341 RESID 45 (E): CA 57.710 57.710 57.333 0.377 RESID 45 (E): CB 29.650 29.650 29.501 0.149 RESID 45 (E): H 8.820 8.820 8.655 0.165 RESID 46 (S): N 119.370 119.370 122.514 -3.144 RESID 46 (S): HA 4.530 4.530 4.317 0.213 RESID 46 (S): C 172.070 172.070 174.091 -2.021 RESID 46 (S): CA 58.460 58.460 59.367 -0.907 RESID 46 (S): CB 64.560 64.560 63.545 1.015 RESID 46 (S): H 9.000 9.000 8.048 0.952 RESID 47 (A): N 128.620 128.620 130.505 -1.885 RESID 47 (A): HA 4.820 4.820 4.295 0.525 RESID 47 (A): C 176.140 176.140 176.691 -0.551 RESID 47 (A): CA 50.890 50.890 52.294 -1.403 RESID 47 (A): CB 19.560 19.560 19.558 0.002 RESID 47 (A): H 8.530 8.530 8.656 -0.126 RESID 48 (I): N 125.700 125.700 123.590 2.110 RESID 48 (I): HA 4.650 4.650 4.474 0.176 RESID 48 (I): C 173.370 173.370 173.697 -0.327 RESID 48 (I): CA 57.400 57.400 57.344 0.056 RESID 48 (I): CB 40.920 40.920 41.431 -0.511 RESID 48 (I): H 9.180 9.180 8.397 0.783 RESID 49 (P): HA 4.450 4.450 4.569 -0.119 RESID 49 (P): C 177.590 177.590 177.441 0.149 RESID 49 (P): CA 63.860 63.860 62.609 1.251 RESID 49 (P): CB 32.540 32.540 31.810 0.730 RESID 50 (A): N 125.830 125.830 128.390 -2.560 RESID 50 (A): HA 3.970 3.970 4.139 -0.170 RESID 50 (A): C 178.890 178.890 178.911 -0.021 RESID 50 (A): CA 54.790 54.790 55.536 -0.746 RESID 50 (A): CB 17.960 17.960 18.430 -0.470 RESID 50 (A): H 8.240 8.240 8.354 -0.114 RESID 51 (E): N 115.100 115.100 117.289 -2.189 RESID 51 (E): HA 3.690 3.690 3.963 -0.273 RESID 51 (E): C 177.810 177.810 177.274 0.536 RESID 51 (E): CA 59.070 59.070 59.009 0.061 RESID 51 (E): CB 29.000 29.000 28.938 0.062 RESID 51 (E): H 8.570 8.570 8.765 -0.195 RESID 52 (Q): N 115.730 115.730 116.778 -1.048 RESID 52 (Q): HA 3.880 3.880 4.171 -0.291 RESID 52 (Q): C 175.860 175.860 177.383 -1.523 RESID 52 (Q): CA 57.540 57.540 57.332 0.208 RESID 52 (Q): CB 27.890 27.890 29.045 -1.155 RESID 52 (Q): H 7.450 7.450 7.924 -0.474 RESID 53 (F): N 115.730 115.730 117.497 -1.767 RESID 53 (F): HA 4.680 4.680 4.419 0.261 RESID 53 (F): C 174.660 174.660 176.674 -2.014 RESID 53 (F): CA 56.770 56.770 59.246 -2.476 RESID 53 (F): CB 40.270 40.270 39.725 0.545 RESID 53 (F): H 7.850 7.850 7.570 0.280 RESID 54 (K): N 119.700 119.700 119.092 0.608 RESID 54 (K): HA 4.690 4.690 4.267 0.423 RESID 54 (K): C 176.780 176.780 175.768 1.012 RESID 54 (K): CA 56.030 56.030 56.599 -0.569 RESID 54 (K): CB 34.870 34.870 33.575 1.295 RESID 54 (K): H 7.010 7.010 8.280 -1.270 RESID 55 (N): N 120.160 120.160 116.503 3.657 RESID 55 (N): HA 4.660 4.660 4.867 -0.207 RESID 55 (N): C 177.610 177.610 176.866 0.744 RESID 55 (N): CA 50.740 50.740 51.977 -1.237 RESID 55 (N): CB 38.610 38.610 40.276 -1.666 RESID 55 (N): H 8.540 8.540 8.033 0.507 RESID 56 (A): N 120.710 120.710 121.178 -0.468 RESID 56 (A): HA 4.040 4.040 4.105 -0.065 RESID 56 (A): C 178.550 178.550 178.501 0.049 RESID 56 (A): CA 54.550 54.550 54.566 -0.016 RESID 56 (A): CB 18.030 18.030 18.648 -0.618 RESID 56 (A): H 8.430 8.430 8.652 -0.222 RESID 57 (Q): N 114.930 114.930 117.071 -2.141 RESID 57 (Q): HA 4.310 4.310 4.209 0.101 RESID 57 (Q): C 176.090 176.090 177.005 -0.915 RESID 57 (Q): CA 55.810 55.810 55.763 0.047 RESID 57 (Q): CB 28.660 28.660 28.267 0.393 RESID 57 (Q): H 7.590 7.590 8.074 -0.484 RESID 58 (G): N 107.910 107.910 107.500 0.410 RESID 58 (G): C 173.640 173.640 173.653 -0.013 RESID 58 (G): CA 45.400 45.400 44.981 0.419 RESID 58 (G): H 8.160 8.160 7.901 0.259 RESID 59 (E): N 119.720 119.720 120.111 -0.391 RESID 59 (E): HA 4.340 4.340 4.442 -0.102 RESID 59 (E): C 175.790 175.790 175.794 -0.004 RESID 59 (E): CA 54.330 54.330 55.040 -0.710 RESID 59 (E): CB 30.790 30.790 30.803 -0.013 RESID 59 (E): H 7.720 7.720 8.030 -0.310 RESID 60 (L): N 123.030 123.030 125.726 -2.696 RESID 60 (L): HA 4.300 4.300 4.316 -0.016 RESID 60 (L): C 177.670 177.670 177.626 0.044 RESID 60 (L): CA 55.000 55.000 55.893 -0.893 RESID 60 (L): CB 43.000 43.000 42.347 0.653 RESID 60 (L): H 8.710 8.710 8.728 -0.018 RESID 61 (E): N 123.570 123.570 124.169 -0.599 RESID 61 (E): HA 4.380 4.380 4.127 0.253 RESID 61 (E): C 175.390 175.390 176.178 -0.788 RESID 61 (E): CA 55.860 55.860 58.118 -2.258 RESID 61 (E): CB 30.200 30.200 29.820 0.380 RESID 61 (E): H 8.800 8.800 8.802 -0.002 RESID 62 (I): N 113.670 113.670 113.081 0.589 RESID 62 (I): HA 4.430 4.430 4.637 -0.207 RESID 62 (I): C 172.590 172.590 174.649 -2.059 RESID 62 (I): CA 58.980 58.980 59.268 -0.288 RESID 62 (I): CB 41.870 41.870 41.061 0.809 RESID 62 (I): H 6.790 6.790 7.398 -0.608 RESID 63 (Q): N 119.490 119.490 119.129 0.361 RESID 63 (Q): HA 4.380 4.380 4.524 -0.144 RESID 63 (Q): C 175.070 175.070 174.191 0.879 RESID 63 (Q): CA 53.230 53.230 53.932 -0.702 RESID 63 (Q): CB 32.650 32.650 33.349 -0.699 RESID 63 (Q): H 8.380 8.380 8.434 -0.054 RESID 64 (V): N 120.770 120.770 120.053 0.717 RESID 64 (V): HA 3.090 3.090 3.414 -0.324 RESID 64 (V): C 177.130 177.130 176.778 0.352 RESID 64 (V): CA 65.610 65.610 65.392 0.218 RESID 64 (V): CB 31.120 31.120 30.907 0.214 RESID 64 (V): H 8.370 8.370 8.566 -0.196 RESID 65 (G): N 116.720 116.720 115.997 0.723 RESID 65 (G): C 174.150 174.150 174.255 -0.105 RESID 65 (G): CA 44.410 44.410 44.604 -0.194 RESID 65 (G): H 8.870 8.870 8.453 0.417 RESID 66 (D): N 121.340 121.340 123.658 -2.318 RESID 66 (D): HA 4.490 4.490 4.683 -0.193 RESID 66 (D): C 175.190 175.190 175.655 -0.465 RESID 66 (D): CA 54.780 54.780 53.690 1.090 RESID 66 (D): CB 40.930 40.930 41.198 -0.268 RESID 66 (D): H 7.810 7.810 8.185 -0.375 RESID 67 (E): N 119.480 119.480 123.142 -3.662 RESID 67 (E): HA 5.140 5.140 4.173 0.967 RESID 67 (E): C 176.490 176.490 175.510 0.980 RESID 67 (E): CA 54.950 54.950 57.277 -2.327 RESID 67 (E): CB 31.210 31.210 30.170 1.040 RESID 67 (E): H 8.320 8.320 8.574 -0.254 RESID 68 (V): N 116.520 116.520 120.052 -3.532 RESID 68 (V): HA 4.510 4.510 4.406 0.104 RESID 68 (V): C 173.620 173.620 174.450 -0.830 RESID 68 (V): CA 58.880 58.880 59.535 -0.655 RESID 68 (V): CB 35.940 35.940 34.906 1.034 RESID 68 (V): H 8.690 8.690 8.074 0.616 RESID 69 (D): N 122.790 122.790 122.376 0.414 RESID 69 (D): HA 5.130 5.130 4.808 0.322 RESID 69 (D): C 175.910 175.910 175.427 0.483 RESID 69 (D): CA 53.870 53.870 53.280 0.590 RESID 69 (D): CB 41.640 41.640 41.749 -0.110 RESID 69 (D): H 8.280 8.280 8.432 -0.152 RESID 70 (V): N 120.490 120.490 122.425 -1.935 RESID 70 (V): HA 4.280 4.280 4.370 -0.090 RESID 70 (V): C 173.530 173.530 174.853 -1.323 RESID 70 (V): CA 60.120 60.120 60.769 -0.649 RESID 70 (V): CB 34.830 34.830 35.191 -0.361 RESID 70 (V): H 9.090 9.090 8.654 0.436 RESID 71 (A): N 127.580 127.580 129.326 -1.746 RESID 71 (A): HA 4.660 4.660 4.317 0.343 RESID 71 (A): C 177.380 177.380 177.105 0.275 RESID 71 (A): CA 50.930 50.930 51.459 -0.529 RESID 71 (A): CB 18.800 18.800 18.790 0.010 RESID 71 (A): H 8.460 8.460 8.407 0.053 RESID 72 (L): N 124.200 124.200 126.542 -2.342 RESID 72 (L): HA 4.230 4.230 4.189 0.041 RESID 72 (L): CA 55.090 55.090 56.057 -0.967 RESID 72 (L): CB 42.450 42.450 42.640 -0.190 RESID 72 (L): H 8.390 8.390 7.917 0.473 RESID 73 (D): N 119.980 119.980 125.256 -5.276 RESID 73 (D): HA 4.450 4.450 4.710 -0.260 RESID 73 (D): C 175.910 175.910 174.879 1.031 RESID 73 (D): CA 54.480 54.480 52.998 1.482 RESID 73 (D): H 8.440 8.440 8.181 0.259 RESID 74 (A): N 122.830 122.830 124.173 -1.343 RESID 74 (A): HA 4.240 4.240 4.692 -0.452 RESID 74 (A): C 177.690 177.690 176.604 1.086 RESID 74 (A): CA 52.360 52.360 51.550 0.810 RESID 74 (A): CB 19.330 19.330 19.806 -0.476 RESID 74 (A): H 7.920 7.920 8.265 -0.345 RESID 75 (V): N 118.360 118.360 122.132 -3.772 RESID 75 (V): HA 3.970 3.970 4.424 -0.454 RESID 75 (V): C 176.370 176.370 174.738 1.632 RESID 75 (V): CA 62.260 62.260 62.074 0.186 RESID 75 (V): CB 32.770 32.770 33.911 -1.141 RESID 75 (V): H 7.840 7.840 8.368 -0.528 RESID 76 (E): N 123.790 123.790 125.091 -1.301 RESID 76 (E): HA 4.150 4.150 4.632 -0.482 RESID 76 (E): C 176.320 176.320 175.059 1.261 RESID 76 (E): CA 56.600 56.600 55.675 0.924 RESID 76 (E): CB 30.150 30.150 30.846 -0.696 RESID 76 (E): H 8.380 8.380 8.529 -0.149 RESID 77 (D): N 121.320 121.320 120.433 0.887 RESID 77 (D): HA 4.450 4.450 4.882 -0.432 RESID 77 (D): C 176.740 176.740 175.385 1.355 RESID 77 (D): CA 54.530 54.530 53.943 0.587 RESID 77 (D): CB 41.230 41.230 42.626 -1.396 RESID 77 (D): H 8.270 8.270 8.425 -0.155 RESID 78 (G): N 108.570 108.570 108.852 -0.282 RESID 78 (G): C 174.350 174.350 172.745 1.605 RESID 78 (G): CA 45.390 45.390 45.089 0.301 RESID 78 (G): H 8.180 8.180 8.530 -0.350 RESID 79 (F): N 119.990 119.990 116.572 3.418 RESID 79 (F): HA 4.510 4.510 5.002 -0.492 RESID 79 (F): C 176.430 176.430 175.005 1.425 RESID 79 (F): CA 58.150 58.150 57.669 0.481 RESID 79 (F): CB 39.300 39.300 40.036 -0.736 RESID 79 (F): H 8.090 8.090 7.622 0.468 RESID 80 (G): N 110.050 110.050 110.550 -0.500 RESID 80 (G): C 174.200 174.200 174.773 -0.573 RESID 80 (G): CA 45.390 45.390 45.267 0.123 RESID 80 (G): H 8.320 8.320 8.408 -0.088 RESID 81 (E): N 120.580 120.580 120.772 -0.192 RESID 81 (E): HA 4.240 4.240 4.441 -0.201 RESID 81 (E): C 176.940 176.940 175.659 1.281 RESID 81 (E): CA 56.710 56.710 57.658 -0.948 RESID 81 (E): CB 30.200 30.200 31.134 -0.934 RESID 81 (E): H 8.180 8.180 8.489 -0.309 RESID 82 (T): N 114.960 114.960 114.626 0.334 RESID 82 (T): HA 4.230 4.230 4.522 -0.292 RESID 82 (T): C 174.810 174.810 172.950 1.860 RESID 82 (T): CA 62.230 62.230 61.223 1.007 RESID 82 (T): CB 69.830 69.830 69.868 -0.038 RESID 82 (T): H 8.180 8.180 8.052 0.128 RESID 83 (L): N 123.940 123.940 125.866 -1.926 RESID 83 (L): HA 4.200 4.200 4.522 -0.322 RESID 83 (L): C 177.640 177.640 175.519 2.121 RESID 83 (L): CA 55.940 55.940 54.689 1.251 RESID 83 (L): CB 42.060 42.060 41.869 0.191 RESID 83 (L): H 8.170 8.170 8.364 -0.194 RESID 84 (L): N 121.100 121.100 128.218 -7.118 RESID 84 (L): HA 4.230 4.230 4.728 -0.497 RESID 84 (L): CA 55.800 55.800 54.696 1.104 RESID 84 (L): H 8.090 8.090 8.566 -0.476 RESID 85 (S): N 116.980 116.980 120.149 -3.169 RESID 85 (S): HA 4.310 4.310 4.531 -0.221 RESID 85 (S): CA 58.740 58.740 58.805 -0.065 RESID 85 (S): CB 63.630 63.630 64.717 -1.087 RESID 85 (S): H 8.260 8.260 8.787 -0.527 RESID 87 (E): N 120.310 120.310 119.614 0.696 RESID 87 (E): HA 4.170 4.170 4.121 0.049 RESID 87 (E): H 8.120 8.120 8.246 -0.126 RESID 88 (K): N 120.780 120.780 117.692 3.088 RESID 88 (K): HA 4.040 4.040 4.129 -0.089 RESID 88 (K): C 175.640 175.640 177.369 -1.729 RESID 88 (K): H 8.080 8.080 8.132 -0.052 RESID 89 (A): N 124.250 124.250 120.361 3.889 RESID 89 (A): HA 4.150 4.150 3.978 0.172 RESID 89 (A): C 178.150 178.150 177.277 0.873 RESID 89 (A): CA 52.860 52.860 53.335 -0.475 RESID 89 (A): CB 18.950 18.950 17.332 1.618 RESID 89 (A): H 8.310 8.310 8.341 -0.031 RESID 90 (K): N 119.430 119.430 118.961 0.469 RESID 90 (K): HA 4.110 4.110 4.161 -0.051 RESID 90 (K): C 176.890 176.890 176.301 0.589 RESID 90 (K): CA 56.630 56.630 56.192 0.438 RESID 90 (K): CB 32.690 32.690 33.736 -1.046 RESID 90 (K): H 7.940 7.940 7.995 -0.055 RESID 91 (R): N 121.080 121.080 121.674 -0.594 RESID 91 (R): HA 4.130 4.130 4.515 -0.385 RESID 91 (R): CA 56.510 56.510 55.834 0.676 RESID 91 (R): CB 30.450 30.450 32.054 -1.604 RESID 91 (R): H 8.050 8.050 8.725 -0.675 RESID 92 (H): HA 4.390 4.390 4.849 -0.459 RESID 92 (H): CA 56.660 56.660 55.310 1.350 RESID 92 (H): CB 30.480 30.480 31.210 -0.730 RESID 93 (E): N 121.620 121.620 121.298 0.322 RESID 93 (E): HA 4.030 4.030 4.309 -0.279 RESID 93 (E): C 176.200 176.200 175.316 0.884 RESID 93 (E): CA 56.510 56.510 56.621 -0.111 RESID 93 (E): CB 30.100 30.100 30.632 -0.532 RESID 93 (E): H 8.220 8.220 8.748 -0.528 RESID 94 (A): N 123.790 123.790 129.902 -6.112 RESID 94 (A): HA 4.130 4.130 4.691 -0.561 RESID 94 (A): C 177.380 177.380 175.934 1.446 RESID 94 (A): CA 52.680 52.680 51.802 0.878 RESID 94 (A): CB 18.900 18.900 19.968 -1.068 RESID 94 (A): H 8.170 8.170 8.531 -0.361 RESID 95 (W): N 119.340 119.340 121.977 -2.637 RESID 95 (W): HA 4.550 4.550 4.922 -0.372 RESID 95 (W): C 176.030 176.030 176.264 -0.234 RESID 95 (W): CA 57.140 57.140 57.070 0.070 RESID 95 (W): CB 29.200 29.200 31.359 -2.159 RESID 95 (W): H 7.860 7.860 8.329 -0.469 RESID 96 (I): N 121.800 121.800 121.556 0.244 RESID 96 (I): HA 3.980 3.980 4.197 -0.217 RESID 96 (I): C 175.910 175.910 176.648 -0.738 RESID 96 (I): CA 61.100 61.100 61.747 -0.647 RESID 96 (I): CB 38.730 38.730 38.378 0.352 RESID 96 (I): H 7.710 7.710 8.550 -0.840 RESID 97 (T): N 118.290 118.290 114.881 3.409 RESID 97 (T): HA 4.190 4.190 4.581 -0.391 RESID 97 (T): C 174.030 174.030 173.936 0.094 RESID 97 (T): CA 61.670 61.670 61.047 0.623 RESID 97 (T): CB 69.620 69.620 69.776 -0.156 RESID 97 (T): H 8.010 8.010 7.640 0.370 RESID 98 (L): N 125.090 125.090 125.022 0.068 RESID 98 (L): HA 4.240 4.240 4.657 -0.417 RESID 98 (L): C 176.990 176.990 177.768 -0.778 RESID 98 (L): CA 55.040 55.040 55.883 -0.843 RESID 98 (L): CB 42.270 42.270 42.295 -0.025 RESID 98 (L): H 8.120 8.120 8.416 -0.296 RESID 99 (E): N 122.400 122.400 120.169 2.231 RESID 99 (E): HA 4.150 4.150 4.337 -0.187 RESID 99 (E): C 175.280 175.280 177.046 -1.766 RESID 99 (E): CA 56.480 56.480 56.727 -0.247 RESID 99 (E): CB 29.900 29.900 29.477 0.423 RESID 99 (E): H 8.240 8.240 8.276 -0.036 N HA C CA CB H RESID 7 (D): 7.725 0.575 -0.697 -2.211 1.592 -0.050 RESID 8 (P): ----- 0.035 0.389 -1.234 0.019 ----- RESID 9 (F): 6.999 -0.387 0.410 0.836 0.661 1.310 RESID 10 (T): 0.939 -0.250 0.671 1.159 2.446 0.115 RESID 11 (E): -0.158 -0.111 0.390 -0.296 -0.415 0.274 RESID 12 (S): -3.106 -0.643 1.207 0.644 -1.143 -0.327 RESID 13 (L): 0.132 -0.275 1.748 -0.359 -1.702 -0.376 RESID 14 (K): -2.836 -0.140 0.705 0.444 2.002 -0.501 RESID 15 (E): -0.541 -0.059 0.493 0.540 ----- 0.335 RESID 16 (I): -4.865 -0.149 -0.187 -0.152 1.610 -0.552 RESID 17 (E): -1.959 -0.319 0.219 0.917 ----- -0.429 RESID 18 (T): 0.743 -0.067 0.145 -0.464 0.165 0.604 RESID 19 (R): 0.955 -0.313 ----- 0.085 0.592 -0.057 RESID 20 (P): ----- -0.191 0.750 0.759 -0.317 ----- RESID 21 (G): 2.707 ----- 0.366 0.345 ----- 0.305 RESID 22 (S): -7.463 -0.386 -0.087 0.694 0.839 -0.492 RESID 23 (I): 0.064 0.233 1.175 -0.840 -1.842 0.096 RESID 24 (V): -0.848 -0.037 -0.497 0.249 -0.509 0.049 RESID 25 (R): -3.717 0.564 0.797 -1.267 0.431 -0.506 RESID 26 (G): -2.898 ----- -1.090 -0.138 ----- 0.498 RESID 27 (V): -0.759 0.605 1.068 -1.770 -0.789 0.058 RESID 28 (V): -1.430 -0.311 -0.140 0.230 1.230 0.760 RESID 29 (V): 0.579 0.027 0.164 -0.371 0.791 0.728 RESID 30 (A): -0.214 -0.096 -0.501 0.306 1.015 0.187 RESID 31 (I): -3.121 -0.010 -1.306 1.722 4.008 -0.014 RESID 32 (D): -0.762 0.172 -2.109 -2.470 0.613 0.706 RESID 33 (K): 1.962 -0.472 -1.038 0.259 -2.146 0.105 RESID 34 (D): -2.069 -0.296 1.217 0.631 -1.685 0.195 RESID 35 (V): 6.525 0.200 -1.395 0.874 1.492 0.746 RESID 36 (V): 7.799 -0.206 -0.331 -0.331 -2.075 0.371 RESID 37 (L): 0.685 0.296 0.897 -0.807 -0.716 -0.350 RESID 38 (V): 0.437 0.084 0.405 0.061 -0.104 1.090 RESID 39 (D): 2.222 0.014 0.011 0.106 -0.549 0.564 RESID 40 (A): 3.430 0.251 -1.074 -1.212 0.660 0.615 RESID 41 (G): -1.630 ----- 1.093 0.642 ----- 0.474 RESID 42 (L): 1.543 -0.471 1.452 0.604 -2.006 -0.330 RESID 43 (K): 0.595 -0.295 -0.292 1.693 -0.860 0.007 RESID 44 (S): -5.557 -0.047 -0.507 -0.505 1.131 -0.303 RESID 45 (E): -3.461 0.203 -0.341 0.377 0.149 0.165 RESID 46 (S): -3.144 0.213 -2.021 -0.907 1.015 0.952 RESID 47 (A): -1.885 0.525 -0.551 -1.403 0.002 -0.126 RESID 48 (I): 2.110 0.176 -0.327 0.056 -0.511 0.783 RESID 49 (P): ----- -0.119 0.149 1.251 0.730 ----- RESID 50 (A): -2.560 -0.170 -0.021 -0.746 -0.470 -0.114 RESID 51 (E): -2.189 -0.273 0.536 0.061 0.062 -0.195 RESID 52 (Q): -1.048 -0.291 -1.523 0.208 -1.155 -0.474 RESID 53 (F): -1.767 0.261 -2.014 -2.476 0.545 0.280 RESID 54 (K): 0.608 0.423 1.012 -0.569 1.295 -1.270 RESID 55 (N): 3.657 -0.207 0.744 -1.237 -1.666 0.507 RESID 56 (A): -0.468 -0.065 0.049 -0.016 -0.618 -0.222 RESID 57 (Q): -2.141 0.101 -0.915 0.047 0.393 -0.484 RESID 58 (G): 0.410 ----- -0.013 0.419 ----- 0.259 RESID 59 (E): -0.391 -0.102 -0.004 -0.710 -0.013 -0.310 RESID 60 (L): -2.696 -0.016 0.044 -0.893 0.653 -0.018 RESID 61 (E): -0.599 0.253 -0.788 -2.258 0.380 -0.002 RESID 62 (I): 0.589 -0.207 -2.059 -0.288 0.809 -0.608 RESID 63 (Q): 0.361 -0.144 0.879 -0.702 -0.699 -0.054 RESID 64 (V): 0.717 -0.324 0.352 0.218 0.214 -0.196 RESID 65 (G): 0.723 ----- -0.105 -0.194 ----- 0.417 RESID 66 (D): -2.318 -0.193 -0.465 1.090 -0.268 -0.375 RESID 67 (E): -3.662 0.967 0.980 -2.327 1.040 -0.254 RESID 68 (V): -3.532 0.104 -0.830 -0.655 1.034 0.616 RESID 69 (D): 0.414 0.322 0.483 0.590 -0.110 -0.152 RESID 70 (V): -1.935 -0.090 -1.323 -0.649 -0.361 0.436 RESID 71 (A): -1.746 0.343 0.275 -0.529 0.010 0.053 RESID 72 (L): -2.342 0.041 ----- -0.967 -0.190 0.473 RESID 73 (D): -5.276 -0.260 1.031 1.482 ----- 0.259 RESID 74 (A): -1.343 -0.452 1.086 0.810 -0.476 -0.345 RESID 75 (V): -3.772 -0.454 1.632 0.186 -1.141 -0.528 RESID 76 (E): -1.301 -0.482 1.261 0.924 -0.696 -0.149 RESID 77 (D): 0.887 -0.432 1.355 0.587 -1.396 -0.155 RESID 78 (G): -0.282 ----- 1.605 0.301 ----- -0.350 RESID 79 (F): 3.418 -0.492 1.425 0.481 -0.736 0.468 RESID 80 (G): -0.500 ----- -0.573 0.123 ----- -0.088 RESID 81 (E): -0.192 -0.201 1.281 -0.948 -0.934 -0.309 RESID 82 (T): 0.334 -0.292 1.860 1.007 -0.038 0.128 RESID 83 (L): -1.926 -0.322 2.121 1.251 0.191 -0.194 RESID 84 (L): -7.118 -0.497 ----- 1.104 ----- -0.476 RESID 85 (S): -3.169 -0.221 ----- -0.065 -1.087 -0.527 RESID 87 (E): 0.696 0.049 ----- ----- ----- -0.126 RESID 88 (K): 3.088 -0.089 -1.729 ----- ----- -0.052 RESID 89 (A): 3.889 0.172 0.873 -0.475 1.618 -0.031 RESID 90 (K): 0.469 -0.051 0.589 0.438 -1.046 -0.055 RESID 91 (R): -0.594 -0.385 ----- 0.676 -1.604 -0.675 RESID 92 (H): ----- -0.459 ----- 1.350 -0.730 ----- RESID 93 (E): 0.322 -0.279 0.884 -0.111 -0.532 -0.528 RESID 94 (A): -6.112 -0.561 1.446 0.878 -1.068 -0.361 RESID 95 (W): -2.637 -0.372 -0.234 0.070 -2.159 -0.469 RESID 96 (I): 0.244 -0.217 -0.738 -0.647 0.352 -0.840 RESID 97 (T): 3.409 -0.391 0.094 0.623 -0.156 0.370 RESID 98 (L): 0.068 -0.417 -0.778 -0.843 -0.025 -0.296 RESID 99 (E): 2.231 -0.187 -1.766 -0.247 0.423 -0.036 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 89 Average Difference: 0.488 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 100 Average Difference: 0.086 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 86 Average Difference: -0.124 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 91 Average Difference: 0.058 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 80 Average Difference: 0.035 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 89 Average Difference: -0.009 +/- 0.457 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (I): N 119.410 119.410 124.160 -4.750 RESID 6 (I): HA 4.100 4.100 4.306 -0.206 RESID 6 (I): C 175.700 175.700 175.058 0.642 RESID 6 (I): CA 60.890 60.890 61.946 -1.056 RESID 6 (I): CB 39.080 39.080 38.270 0.810 RESID 6 (I): H 8.360 8.360 8.267 0.093 RESID 7 (D): N 126.100 126.100 126.011 0.089 RESID 7 (D): HA 4.800 4.800 4.734 0.066 RESID 7 (D): C 174.610 174.610 174.680 -0.070 RESID 7 (D): CA 51.910 51.910 52.944 -1.034 RESID 7 (D): CB 41.240 41.240 40.602 0.638 RESID 7 (D): H 8.420 8.420 8.636 -0.216 RESID 8 (P): HA 4.240 4.240 4.466 -0.226 RESID 8 (P): C 177.110 177.110 176.396 0.714 RESID 8 (P): CA 63.540 63.540 63.654 -0.114 RESID 8 (P): CB 31.880 31.880 32.045 -0.165 RESID 9 (F): N 119.020 119.020 116.631 2.389 RESID 9 (F): HA 4.490 4.490 4.728 -0.238 RESID 9 (F): C 176.380 176.380 173.055 3.325 RESID 9 (F): CA 58.320 58.320 56.380 1.940 RESID 9 (F): CB 38.770 38.770 40.221 -1.451 RESID 9 (F): H 8.210 8.210 7.216 0.994 RESID 10 (T): N 115.230 115.230 113.914 1.316 RESID 10 (T): HA 4.110 4.110 4.622 -0.512 RESID 10 (T): C 174.660 174.660 173.689 0.971 RESID 10 (T): CA 62.490 62.490 61.872 0.618 RESID 10 (T): CB 69.550 69.550 69.142 0.408 RESID 10 (T): H 7.740 7.740 8.289 -0.549 RESID 11 (E): N 122.990 122.990 123.644 -0.654 RESID 11 (E): HA 4.120 4.120 5.002 -0.882 RESID 11 (E): C 176.620 176.620 175.624 0.996 RESID 11 (E): CA 56.920 56.920 55.140 1.780 RESID 11 (E): CB 29.900 29.900 31.115 -1.215 RESID 11 (E): H 8.170 8.170 8.780 -0.610 RESID 12 (S): N 116.410 116.410 116.040 0.370 RESID 12 (S): HA 4.290 4.290 4.714 -0.424 RESID 12 (S): C 174.570 174.570 172.940 1.630 RESID 12 (S): CA 58.540 58.540 57.894 0.646 RESID 12 (S): CB 63.460 63.460 64.397 -0.937 RESID 12 (S): H 8.150 8.150 8.467 -0.317 RESID 13 (L): N 123.780 123.780 123.757 0.023 RESID 13 (L): HA 4.210 4.210 4.692 -0.482 RESID 13 (L): C 177.370 177.370 176.490 0.880 RESID 13 (L): CA 55.240 55.240 55.194 0.046 RESID 13 (L): CB 42.060 42.060 43.021 -0.961 RESID 13 (L): H 8.050 8.050 8.568 -0.518 RESID 14 (K): N 121.430 121.430 123.930 -2.500 RESID 14 (K): HA 4.160 4.160 4.465 -0.305 RESID 14 (K): C 176.560 176.560 175.861 0.699 RESID 14 (K): CA 56.340 56.340 55.783 0.556 RESID 14 (K): CB 32.950 32.950 32.727 0.223 RESID 14 (K): H 8.030 8.030 8.599 -0.569 RESID 15 (E): N 121.690 121.690 121.781 -0.091 RESID 15 (E): HA 4.160 4.160 4.429 -0.269 RESID 15 (E): C 176.410 176.410 175.737 0.673 RESID 15 (E): CA 56.530 56.530 55.674 0.856 RESID 15 (E): H 8.230 8.230 8.031 0.199 RESID 16 (I): N 121.200 121.200 125.706 -4.506 RESID 16 (I): HA 4.020 4.020 4.146 -0.126 RESID 16 (I): C 176.160 176.160 176.482 -0.322 RESID 16 (I): CA 61.130 61.130 61.264 -0.134 RESID 16 (I): CB 38.830 38.830 37.541 1.289 RESID 16 (I): H 8.010 8.010 8.540 -0.530 RESID 17 (E): N 124.670 124.670 127.091 -2.421 RESID 17 (E): HA 4.240 4.240 4.485 -0.245 RESID 17 (E): C 176.310 176.310 175.413 0.897 RESID 17 (E): CA 56.410 56.410 55.848 0.562 RESID 17 (E): H 8.340 8.340 8.769 -0.429 RESID 18 (T): N 116.050 116.050 114.300 1.750 RESID 18 (T): HA 4.200 4.200 4.555 -0.355 RESID 18 (T): C 174.110 174.110 173.212 0.898 RESID 18 (T): CA 61.570 61.570 62.113 -0.543 RESID 18 (T): CB 69.720 69.720 69.845 -0.125 RESID 18 (T): H 8.090 8.090 7.749 0.341 RESID 19 (R): N 124.910 124.910 124.985 -0.075 RESID 19 (R): HA 4.530 4.530 4.801 -0.271 RESID 19 (R): CA 53.920 53.920 53.595 0.325 RESID 19 (R): CB 30.080 30.080 31.901 -1.821 RESID 19 (R): H 8.350 8.350 8.369 -0.019 RESID 20 (P): HA 4.320 4.320 4.611 -0.291 RESID 20 (P): C 177.240 177.240 176.414 0.826 RESID 20 (P): CA 63.420 63.420 62.634 0.786 RESID 20 (P): CB 31.980 31.980 32.685 -0.705 RESID 21 (G): N 109.690 109.690 109.876 -0.186 RESID 21 (G): C 173.990 173.990 174.762 -0.772 RESID 21 (G): CA 45.090 45.090 45.340 -0.250 RESID 21 (G): H 8.460 8.460 8.355 0.105 RESID 22 (S): N 115.170 115.170 118.365 -3.195 RESID 22 (S): HA 4.380 4.380 4.738 -0.358 RESID 22 (S): C 173.110 173.110 172.818 0.292 RESID 22 (S): CA 58.540 58.540 57.895 0.645 RESID 22 (S): CB 64.060 64.060 62.100 1.960 RESID 22 (S): H 8.100 8.100 8.413 -0.313 RESID 23 (I): N 122.590 122.590 122.774 -0.184 RESID 23 (I): HA 4.680 4.680 4.415 0.265 RESID 23 (I): C 175.990 175.990 174.635 1.355 RESID 23 (I): CA 59.670 59.670 60.899 -1.229 RESID 23 (I): CB 39.190 39.190 40.370 -1.180 RESID 23 (I): H 7.970 7.970 8.072 -0.102 RESID 24 (V): N 123.620 123.620 126.854 -3.234 RESID 24 (V): HA 4.440 4.440 4.432 0.008 RESID 24 (V): C 173.350 173.350 173.840 -0.490 RESID 24 (V): CA 59.600 59.600 59.391 0.209 RESID 24 (V): CB 35.020 35.020 35.237 -0.217 RESID 24 (V): H 8.940 8.940 8.748 0.192 RESID 25 (R): N 123.390 123.390 126.037 -2.647 RESID 25 (R): HA 5.020 5.020 4.402 0.618 RESID 25 (R): C 176.170 176.170 175.725 0.445 RESID 25 (R): CA 54.370 54.370 55.508 -1.139 RESID 25 (R): CB 30.720 30.720 31.315 -0.595 RESID 25 (R): H 8.190 8.190 8.559 -0.369 RESID 26 (G): N 111.510 111.510 112.380 -0.870 RESID 26 (G): C 171.120 171.120 171.895 -0.775 RESID 26 (G): CA 43.980 43.980 44.608 -0.628 RESID 26 (G): H 8.890 8.890 8.833 0.057 RESID 27 (V): N 117.440 117.440 118.776 -1.336 RESID 27 (V): HA 4.790 4.790 4.341 0.449 RESID 27 (V): C 175.610 175.610 174.370 1.240 RESID 27 (V): CA 59.800 59.800 60.698 -0.898 RESID 27 (V): CB 35.120 35.120 35.037 0.083 RESID 27 (V): H 7.750 7.750 7.663 0.087 RESID 28 (V): N 126.620 126.620 128.880 -2.260 RESID 28 (V): HA 3.790 3.790 4.063 -0.273 RESID 28 (V): C 176.960 176.960 177.116 -0.156 RESID 28 (V): CA 63.950 63.950 63.385 0.565 RESID 28 (V): CB 31.540 31.540 29.689 1.851 RESID 28 (V): H 8.880 8.880 8.623 0.257 RESID 29 (V): N 126.200 126.200 125.648 0.552 RESID 29 (V): HA 4.310 4.310 4.201 0.109 RESID 29 (V): C 175.550 175.550 175.551 -0.001 RESID 29 (V): CA 62.170 62.170 62.687 -0.517 RESID 29 (V): CB 33.380 33.380 31.619 1.760 RESID 29 (V): H 9.180 9.180 8.446 0.734 RESID 30 (A): N 121.340 121.340 121.929 -0.589 RESID 30 (A): HA 4.320 4.320 4.428 -0.108 RESID 30 (A): C 174.320 174.320 174.741 -0.421 RESID 30 (A): CA 52.550 52.550 52.230 0.320 RESID 30 (A): CB 21.890 21.890 21.569 0.321 RESID 30 (A): H 7.660 7.660 7.559 0.101 RESID 31 (I): N 120.290 120.290 121.703 -1.413 RESID 31 (I): HA 4.270 4.270 4.345 -0.075 RESID 31 (I): C 174.300 174.300 175.404 -1.104 RESID 31 (I): CA 61.590 61.590 59.718 1.872 RESID 31 (I): CB 41.240 41.240 37.867 3.373 RESID 31 (I): H 8.460 8.460 8.434 0.026 RESID 32 (D): N 128.130 128.130 128.547 -0.417 RESID 32 (D): HA 4.720 4.720 4.551 0.169 RESID 32 (D): C 174.710 174.710 176.844 -2.134 RESID 32 (D): CA 52.700 52.700 55.176 -2.476 RESID 32 (D): CB 42.870 42.870 42.258 0.612 RESID 32 (D): H 8.510 8.510 7.814 0.696 RESID 33 (K): N 118.560 118.560 116.652 1.908 RESID 33 (K): HA 3.750 3.750 4.225 -0.475 RESID 33 (K): C 175.870 175.870 176.974 -1.104 RESID 33 (K): CA 58.740 58.740 58.578 0.162 RESID 33 (K): CB 31.000 31.000 33.224 -2.224 RESID 33 (K): H 8.440 8.440 8.311 0.129 RESID 34 (D): N 116.030 116.030 118.020 -1.990 RESID 34 (D): HA 4.680 4.680 4.936 -0.256 RESID 34 (D): C 176.480 176.480 175.269 1.211 RESID 34 (D): CA 55.130 55.130 55.109 0.021 RESID 34 (D): CB 42.050 42.050 43.712 -1.662 RESID 34 (D): H 8.600 8.600 8.358 0.242 RESID 35 (V): N 120.740 120.740 113.831 6.909 RESID 35 (V): HA 4.560 4.560 4.998 -0.438 RESID 35 (V): C 172.730 172.730 174.393 -1.663 RESID 35 (V): CA 61.160 61.160 59.914 1.246 RESID 35 (V): CB 36.150 36.150 34.907 1.242 RESID 35 (V): H 8.100 8.100 7.364 0.736 RESID 36 (V): N 125.410 125.410 117.502 7.908 RESID 36 (V): HA 4.180 4.180 4.349 -0.169 RESID 36 (V): C 174.080 174.080 174.402 -0.322 RESID 36 (V): CA 61.010 61.010 61.327 -0.317 RESID 36 (V): CB 33.600 33.600 35.684 -2.084 RESID 36 (V): H 9.040 9.040 8.746 0.294 RESID 37 (L): N 127.340 127.340 127.099 0.241 RESID 37 (L): HA 5.070 5.070 4.769 0.301 RESID 37 (L): C 176.570 176.570 175.471 1.099 RESID 37 (L): CA 53.290 53.290 54.221 -0.931 RESID 37 (L): CB 43.090 43.090 43.587 -0.497 RESID 37 (L): H 8.680 8.680 8.964 -0.284 RESID 38 (V): N 123.160 123.160 123.868 -0.708 RESID 38 (V): HA 4.650 4.650 4.494 0.156 RESID 38 (V): C 174.400 174.400 173.903 0.497 RESID 38 (V): CA 59.900 59.900 60.995 -1.095 RESID 38 (V): CB 35.480 35.480 36.019 -0.539 RESID 38 (V): H 9.110 9.110 8.081 1.029 RESID 39 (D): N 124.800 124.800 123.622 1.178 RESID 39 (D): HA 4.860 4.860 4.917 -0.057 RESID 39 (D): C 175.670 175.670 175.870 -0.200 RESID 39 (D): CA 52.670 52.670 51.775 0.895 RESID 39 (D): CB 41.180 41.180 41.564 -0.384 RESID 39 (D): H 9.130 9.130 8.411 0.719 RESID 40 (A): N 131.900 131.900 128.154 3.746 RESID 40 (A): HA 4.720 4.720 4.516 0.204 RESID 40 (A): C 176.360 176.360 177.211 -0.851 RESID 40 (A): CA 50.270 50.270 53.904 -3.634 RESID 40 (A): CB 19.180 19.180 19.762 -0.583 RESID 40 (A): H 9.200 9.200 7.935 1.265 RESID 41 (G): N 106.920 106.920 106.031 0.889 RESID 41 (G): C 174.910 174.910 173.729 1.181 RESID 41 (G): CA 45.820 45.820 45.019 0.801 RESID 41 (G): H 8.480 8.480 8.193 0.287 RESID 42 (L): N 119.140 119.140 119.348 -0.208 RESID 42 (L): HA 4.470 4.470 4.912 -0.442 RESID 42 (L): C 177.120 177.120 176.851 0.269 RESID 42 (L): CA 53.800 53.800 53.112 0.688 RESID 42 (L): CB 41.040 41.040 43.956 -2.916 RESID 42 (L): H 7.530 7.530 7.605 -0.075 RESID 43 (K): N 118.930 118.930 119.208 -0.278 RESID 43 (K): HA 3.900 3.900 4.087 -0.187 RESID 43 (K): C 176.330 176.330 176.290 0.040 RESID 43 (K): CA 58.660 58.660 57.870 0.790 RESID 43 (K): CB 31.770 31.770 32.383 -0.613 RESID 43 (K): H 8.360 8.360 8.460 -0.100 RESID 44 (S): N 110.660 110.660 115.258 -4.598 RESID 44 (S): HA 4.480 4.480 4.622 -0.141 RESID 44 (S): C 173.600 173.600 172.840 0.760 RESID 44 (S): CA 56.480 56.480 56.943 -0.463 RESID 44 (S): CB 65.010 65.010 64.719 0.291 RESID 44 (S): H 7.410 7.410 7.526 -0.116 RESID 45 (E): N 122.630 122.630 121.222 1.408 RESID 45 (E): HA 4.290 4.290 4.363 -0.073 RESID 45 (E): C 176.430 176.430 176.081 0.349 RESID 45 (E): CA 57.710 57.710 56.306 1.404 RESID 45 (E): CB 29.650 29.650 30.094 -0.444 RESID 45 (E): H 8.820 8.820 8.559 0.261 RESID 46 (S): N 119.370 119.370 122.674 -3.304 RESID 46 (S): HA 4.530 4.530 4.378 0.152 RESID 46 (S): C 172.070 172.070 173.861 -1.791 RESID 46 (S): CA 58.460 58.460 59.204 -0.744 RESID 46 (S): CB 64.560 64.560 63.692 0.868 RESID 46 (S): H 9.000 9.000 8.176 0.824 RESID 47 (A): N 128.620 128.620 130.689 -2.069 RESID 47 (A): HA 4.820 4.820 4.311 0.509 RESID 47 (A): C 176.140 176.140 176.689 -0.549 RESID 47 (A): CA 50.890 50.890 52.270 -1.380 RESID 47 (A): CB 19.560 19.560 19.471 0.089 RESID 47 (A): H 8.530 8.530 8.685 -0.155 RESID 48 (I): N 125.700 125.700 123.977 1.723 RESID 48 (I): HA 4.650 4.650 4.490 0.160 RESID 48 (I): C 173.370 173.370 173.729 -0.359 RESID 48 (I): CA 57.400 57.400 57.367 0.033 RESID 48 (I): CB 40.920 40.920 41.466 -0.546 RESID 48 (I): H 9.180 9.180 8.399 0.781 RESID 49 (P): HA 4.450 4.450 4.585 -0.135 RESID 49 (P): C 177.590 177.590 177.459 0.131 RESID 49 (P): CA 63.860 63.860 62.605 1.254 RESID 49 (P): CB 32.540 32.540 31.895 0.645 RESID 50 (A): N 125.830 125.830 128.089 -2.259 RESID 50 (A): HA 3.970 3.970 4.168 -0.198 RESID 50 (A): C 178.890 178.890 179.069 -0.179 RESID 50 (A): CA 54.790 54.790 55.425 -0.635 RESID 50 (A): CB 17.960 17.960 18.630 -0.670 RESID 50 (A): H 8.240 8.240 8.312 -0.072 RESID 51 (E): N 115.100 115.100 116.872 -1.772 RESID 51 (E): HA 3.690 3.690 3.955 -0.265 RESID 51 (E): C 177.810 177.810 177.600 0.210 RESID 51 (E): CA 59.070 59.070 58.737 0.333 RESID 51 (E): CB 29.000 29.000 29.318 -0.318 RESID 51 (E): H 8.570 8.570 8.738 -0.168 RESID 52 (Q): N 115.730 115.730 116.964 -1.234 RESID 52 (Q): HA 3.880 3.880 4.112 -0.232 RESID 52 (Q): C 175.860 175.860 177.446 -1.586 RESID 52 (Q): CA 57.540 57.540 58.008 -0.468 RESID 52 (Q): CB 27.890 27.890 28.913 -1.023 RESID 52 (Q): H 7.450 7.450 7.799 -0.349 RESID 53 (F): N 115.730 115.730 116.397 -0.667 RESID 53 (F): HA 4.680 4.680 4.381 0.299 RESID 53 (F): C 174.660 174.660 177.264 -2.604 RESID 53 (F): CA 56.770 56.770 59.531 -2.761 RESID 53 (F): CB 40.270 40.270 39.025 1.245 RESID 53 (F): H 7.850 7.850 7.200 0.650 RESID 54 (K): N 119.700 119.700 119.091 0.609 RESID 54 (K): HA 4.690 4.690 4.245 0.445 RESID 54 (K): C 176.780 176.780 175.679 1.101 RESID 54 (K): CA 56.030 56.030 56.386 -0.356 RESID 54 (K): CB 34.870 34.870 33.670 1.200 RESID 54 (K): H 7.010 7.010 8.147 -1.137 RESID 55 (N): N 120.160 120.160 116.547 3.613 RESID 55 (N): HA 4.660 4.660 4.902 -0.242 RESID 55 (N): C 177.610 177.610 176.784 0.826 RESID 55 (N): CA 50.740 50.740 51.971 -1.231 RESID 55 (N): CB 38.610 38.610 40.248 -1.638 RESID 55 (N): H 8.540 8.540 7.931 0.609 RESID 56 (A): N 120.710 120.710 121.285 -0.575 RESID 56 (A): HA 4.040 4.040 4.092 -0.052 RESID 56 (A): C 178.550 178.550 178.765 -0.215 RESID 56 (A): CA 54.550 54.550 54.738 -0.188 RESID 56 (A): CB 18.030 18.030 18.715 -0.685 RESID 56 (A): H 8.430 8.430 8.663 -0.233 RESID 57 (Q): N 114.930 114.930 117.397 -2.467 RESID 57 (Q): HA 4.310 4.310 4.207 0.103 RESID 57 (Q): C 176.090 176.090 176.970 -0.880 RESID 57 (Q): CA 55.810 55.810 56.475 -0.665 RESID 57 (Q): CB 28.660 28.660 28.615 0.045 RESID 57 (Q): H 7.590 7.590 8.140 -0.550 RESID 58 (G): N 107.910 107.910 106.768 1.142 RESID 58 (G): C 173.640 173.640 173.213 0.427 RESID 58 (G): CA 45.400 45.400 44.953 0.447 RESID 58 (G): H 8.160 8.160 7.924 0.236 RESID 59 (E): N 119.720 119.720 119.528 0.192 RESID 59 (E): HA 4.340 4.340 4.399 -0.059 RESID 59 (E): C 175.790 175.790 175.902 -0.112 RESID 59 (E): CA 54.330 54.330 54.818 -0.488 RESID 59 (E): CB 30.790 30.790 30.318 0.472 RESID 59 (E): H 7.720 7.720 8.054 -0.334 RESID 60 (L): N 123.030 123.030 126.614 -3.584 RESID 60 (L): HA 4.300 4.300 4.264 0.036 RESID 60 (L): C 177.670 177.670 177.295 0.375 RESID 60 (L): CA 55.000 55.000 55.830 -0.830 RESID 60 (L): CB 43.000 43.000 42.299 0.701 RESID 60 (L): H 8.710 8.710 8.806 -0.096 RESID 61 (E): N 123.570 123.570 124.234 -0.664 RESID 61 (E): HA 4.380 4.380 4.136 0.244 RESID 61 (E): C 175.390 175.390 176.058 -0.668 RESID 61 (E): CA 55.860 55.860 57.967 -2.107 RESID 61 (E): CB 30.200 30.200 30.186 0.014 RESID 61 (E): H 8.800 8.800 8.779 0.021 RESID 62 (I): N 113.670 113.670 111.020 2.650 RESID 62 (I): HA 4.430 4.430 4.445 -0.015 RESID 62 (I): C 172.590 172.590 174.438 -1.848 RESID 62 (I): CA 58.980 58.980 59.061 -0.081 RESID 62 (I): CB 41.870 41.870 41.064 0.806 RESID 62 (I): H 6.790 6.790 7.421 -0.631 RESID 63 (Q): N 119.490 119.490 119.172 0.318 RESID 63 (Q): HA 4.380 4.380 4.518 -0.138 RESID 63 (Q): C 175.070 175.070 174.102 0.968 RESID 63 (Q): CA 53.230 53.230 54.165 -0.935 RESID 63 (Q): CB 32.650 32.650 32.812 -0.162 RESID 63 (Q): H 8.380 8.380 8.285 0.095 RESID 64 (V): N 120.770 120.770 119.885 0.885 RESID 64 (V): HA 3.090 3.090 3.362 -0.272 RESID 64 (V): C 177.130 177.130 176.874 0.256 RESID 64 (V): CA 65.610 65.610 65.458 0.152 RESID 64 (V): CB 31.120 31.120 31.005 0.115 RESID 64 (V): H 8.370 8.370 8.537 -0.167 RESID 65 (G): N 116.720 116.720 115.890 0.830 RESID 65 (G): C 174.150 174.150 174.321 -0.171 RESID 65 (G): CA 44.410 44.410 44.661 -0.251 RESID 65 (G): H 8.870 8.870 8.785 0.085 RESID 66 (D): N 121.340 121.340 123.560 -2.220 RESID 66 (D): HA 4.490 4.490 4.628 -0.138 RESID 66 (D): C 175.190 175.190 175.582 -0.392 RESID 66 (D): CA 54.780 54.780 55.018 -0.238 RESID 66 (D): CB 40.930 40.930 41.336 -0.406 RESID 66 (D): H 7.810 7.810 8.059 -0.249 RESID 67 (E): N 119.480 119.480 123.782 -4.302 RESID 67 (E): HA 5.140 5.140 4.226 0.914 RESID 67 (E): C 176.490 176.490 175.529 0.961 RESID 67 (E): CA 54.950 54.950 57.172 -2.222 RESID 67 (E): CB 31.210 31.210 30.145 1.065 RESID 67 (E): H 8.320 8.320 8.581 -0.261 RESID 68 (V): N 116.520 116.520 120.461 -3.941 RESID 68 (V): HA 4.510 4.510 4.584 -0.074 RESID 68 (V): C 173.620 173.620 174.339 -0.719 RESID 68 (V): CA 58.880 58.880 59.104 -0.224 RESID 68 (V): CB 35.940 35.940 35.710 0.230 RESID 68 (V): H 8.690 8.690 8.143 0.547 RESID 69 (D): N 122.790 122.790 120.785 2.005 RESID 69 (D): HA 5.130 5.130 4.795 0.335 RESID 69 (D): C 175.910 175.910 175.522 0.388 RESID 69 (D): CA 53.870 53.870 52.778 1.092 RESID 69 (D): CB 41.640 41.640 41.715 -0.075 RESID 69 (D): H 8.280 8.280 8.400 -0.120 RESID 70 (V): N 120.490 120.490 122.757 -2.267 RESID 70 (V): HA 4.280 4.280 4.207 0.073 RESID 70 (V): C 173.530 173.530 175.388 -1.858 RESID 70 (V): CA 60.120 60.120 61.373 -1.254 RESID 70 (V): CB 34.830 34.830 33.160 1.670 RESID 70 (V): H 9.090 9.090 8.248 0.842 RESID 71 (A): N 127.580 127.580 130.278 -2.698 RESID 71 (A): HA 4.660 4.660 4.281 0.379 RESID 71 (A): C 177.380 177.380 176.628 0.752 RESID 71 (A): CA 50.930 50.930 51.430 -0.500 RESID 71 (A): CB 18.800 18.800 18.534 0.266 RESID 71 (A): H 8.460 8.460 8.356 0.104 RESID 72 (L): N 124.200 124.200 124.913 -0.713 RESID 72 (L): HA 4.230 4.230 4.192 0.038 RESID 72 (L): CA 55.090 55.090 55.829 -0.739 RESID 72 (L): CB 42.450 42.450 41.926 0.524 RESID 72 (L): H 8.390 8.390 8.206 0.184 RESID 73 (D): N 119.980 119.980 124.529 -4.549 RESID 73 (D): HA 4.450 4.450 4.757 -0.307 RESID 73 (D): C 175.910 175.910 174.880 1.030 RESID 73 (D): CA 54.480 54.480 53.259 1.221 RESID 73 (D): H 8.440 8.440 8.152 0.288 RESID 74 (A): N 122.830 122.830 125.492 -2.662 RESID 74 (A): HA 4.240 4.240 4.681 -0.441 RESID 74 (A): C 177.690 177.690 176.518 1.172 RESID 74 (A): CA 52.360 52.360 51.412 0.948 RESID 74 (A): CB 19.330 19.330 20.664 -1.334 RESID 74 (A): H 7.920 7.920 8.275 -0.355 RESID 75 (V): N 118.360 118.360 121.665 -3.305 RESID 75 (V): HA 3.970 3.970 4.342 -0.372 RESID 75 (V): C 176.370 176.370 175.296 1.074 RESID 75 (V): CA 62.260 62.260 62.153 0.107 RESID 75 (V): CB 32.770 32.770 32.946 -0.176 RESID 75 (V): H 7.840 7.840 8.452 -0.612 RESID 76 (E): N 123.790 123.790 126.754 -2.964 RESID 76 (E): HA 4.150 4.150 4.437 -0.287 RESID 76 (E): C 176.320 176.320 175.423 0.897 RESID 76 (E): CA 56.600 56.600 56.301 0.299 RESID 76 (E): CB 30.150 30.150 30.562 -0.412 RESID 76 (E): H 8.380 8.380 8.678 -0.298 RESID 77 (D): N 121.320 121.320 118.340 2.980 RESID 77 (D): HA 4.450 4.450 5.271 -0.821 RESID 77 (D): C 176.740 176.740 175.039 1.701 RESID 77 (D): CA 54.530 54.530 52.741 1.789 RESID 77 (D): CB 41.230 41.230 42.602 -1.372 RESID 77 (D): H 8.270 8.270 8.750 -0.480 RESID 78 (G): N 108.570 108.570 108.020 0.550 RESID 78 (G): C 174.350 174.350 173.483 0.867 RESID 78 (G): CA 45.390 45.390 45.373 0.017 RESID 78 (G): H 8.180 8.180 8.291 -0.111 RESID 79 (F): N 119.990 119.990 124.501 -4.511 RESID 79 (F): HA 4.510 4.510 4.332 0.178 RESID 79 (F): C 176.430 176.430 176.497 -0.067 RESID 79 (F): CA 58.150 58.150 58.951 -0.801 RESID 79 (F): CB 39.300 39.300 39.491 -0.191 RESID 79 (F): H 8.090 8.090 8.701 -0.611 RESID 80 (G): N 110.050 110.050 108.152 1.898 RESID 80 (G): C 174.200 174.200 173.894 0.306 RESID 80 (G): CA 45.390 45.390 44.359 1.031 RESID 80 (G): H 8.320 8.320 8.258 0.062 RESID 81 (E): N 120.580 120.580 122.651 -2.071 RESID 81 (E): HA 4.240 4.240 4.207 0.033 RESID 81 (E): C 176.940 176.940 176.624 0.316 RESID 81 (E): CA 56.710 56.710 56.405 0.305 RESID 81 (E): CB 30.200 30.200 30.528 -0.328 RESID 81 (E): H 8.180 8.180 7.931 0.249 RESID 82 (T): N 114.960 114.960 114.761 0.199 RESID 82 (T): HA 4.230 4.230 4.254 -0.024 RESID 82 (T): C 174.810 174.810 175.123 -0.313 RESID 82 (T): CA 62.230 62.230 62.354 -0.124 RESID 82 (T): CB 69.830 69.830 69.268 0.562 RESID 82 (T): H 8.180 8.180 8.158 0.022 RESID 83 (L): N 123.940 123.940 124.159 -0.219 RESID 83 (L): HA 4.200 4.200 4.405 -0.205 RESID 83 (L): C 177.640 177.640 177.519 0.121 RESID 83 (L): CA 55.940 55.940 54.133 1.807 RESID 83 (L): CB 42.060 42.060 42.484 -0.424 RESID 83 (L): H 8.170 8.170 8.275 -0.105 RESID 84 (L): N 121.100 121.100 121.952 -0.852 RESID 84 (L): HA 4.230 4.230 4.211 0.019 RESID 84 (L): CA 55.800 55.800 55.230 0.570 RESID 84 (L): H 8.090 8.090 8.072 0.018 RESID 85 (S): N 116.980 116.980 119.997 -3.017 RESID 85 (S): HA 4.310 4.310 4.562 -0.252 RESID 85 (S): CA 58.740 58.740 57.466 1.274 RESID 85 (S): CB 63.630 63.630 64.891 -1.261 RESID 85 (S): H 8.260 8.260 8.210 0.050 RESID 87 (E): N 120.310 120.310 118.687 1.623 RESID 87 (E): HA 4.170 4.170 4.066 0.104 RESID 87 (E): H 8.120 8.120 7.862 0.258 RESID 88 (K): N 120.780 120.780 118.065 2.715 RESID 88 (K): HA 4.040 4.040 4.104 -0.064 RESID 88 (K): C 175.640 175.640 176.487 -0.847 RESID 88 (K): H 8.080 8.080 7.704 0.376 RESID 89 (A): N 124.250 124.250 122.231 2.019 RESID 89 (A): HA 4.150 4.150 4.320 -0.170 RESID 89 (A): C 178.150 178.150 176.758 1.392 RESID 89 (A): CA 52.860 52.860 51.863 0.997 RESID 89 (A): CB 18.950 18.950 19.323 -0.373 RESID 89 (A): H 8.310 8.310 7.370 0.940 RESID 90 (K): N 119.430 119.430 123.460 -4.030 RESID 90 (K): HA 4.110 4.110 4.398 -0.288 RESID 90 (K): C 176.890 176.890 176.542 0.348 RESID 90 (K): CA 56.630 56.630 55.688 0.942 RESID 90 (K): CB 32.690 32.690 33.293 -0.603 RESID 90 (K): H 7.940 7.940 8.322 -0.382 RESID 91 (R): N 121.080 121.080 123.096 -2.016 RESID 91 (R): HA 4.130 4.130 4.290 -0.160 RESID 91 (R): CA 56.510 56.510 55.538 0.972 RESID 91 (R): CB 30.450 30.450 30.758 -0.308 RESID 91 (R): H 8.050 8.050 8.500 -0.450 RESID 92 (H): HA 4.390 4.390 4.418 -0.028 RESID 92 (H): CA 56.660 56.660 56.339 0.321 RESID 92 (H): CB 30.480 30.480 30.929 -0.449 RESID 93 (E): N 121.620 121.620 121.200 0.420 RESID 93 (E): HA 4.030 4.030 4.156 -0.126 RESID 93 (E): C 176.200 176.200 175.945 0.255 RESID 93 (E): CA 56.510 56.510 57.438 -0.928 RESID 93 (E): CB 30.100 30.100 29.853 0.247 RESID 93 (E): H 8.220 8.220 8.532 -0.312 RESID 94 (A): N 123.790 123.790 121.034 2.756 RESID 94 (A): HA 4.130 4.130 4.471 -0.341 RESID 94 (A): C 177.380 177.380 176.158 1.222 RESID 94 (A): CA 52.680 52.680 51.889 0.791 RESID 94 (A): CB 18.900 18.900 19.848 -0.948 RESID 94 (A): H 8.170 8.170 7.175 0.995 RESID 95 (W): N 119.340 119.340 120.326 -0.986 RESID 95 (W): HA 4.550 4.550 4.885 -0.335 RESID 95 (W): C 176.030 176.030 175.924 0.106 RESID 95 (W): CA 57.140 57.140 56.972 0.168 RESID 95 (W): CB 29.200 29.200 30.587 -1.387 RESID 95 (W): H 7.860 7.860 7.976 -0.116 RESID 96 (I): N 121.800 121.800 119.642 2.158 RESID 96 (I): HA 3.980 3.980 4.285 -0.304 RESID 96 (I): C 175.910 175.910 175.927 -0.017 RESID 96 (I): CA 61.100 61.100 61.762 -0.662 RESID 96 (I): CB 38.730 38.730 38.659 0.071 RESID 96 (I): H 7.710 7.710 8.310 -0.600 RESID 97 (T): N 118.290 118.290 114.452 3.838 RESID 97 (T): HA 4.190 4.190 4.236 -0.046 RESID 97 (T): C 174.030 174.030 173.644 0.386 RESID 97 (T): CA 61.670 61.670 62.806 -1.136 RESID 97 (T): CB 69.620 69.620 68.178 1.442 RESID 97 (T): H 8.010 8.010 7.987 0.023 RESID 98 (L): N 125.090 125.090 119.060 6.030 RESID 98 (L): HA 4.240 4.240 4.625 -0.385 RESID 98 (L): C 176.990 176.990 177.304 -0.314 RESID 98 (L): CA 55.040 55.040 54.065 0.975 RESID 98 (L): CB 42.270 42.270 43.963 -1.693 RESID 98 (L): H 8.120 8.120 7.650 0.470 RESID 99 (E): N 122.400 122.400 120.315 2.085 RESID 99 (E): HA 4.150 4.150 4.128 0.022 RESID 99 (E): C 175.280 175.280 176.806 -1.526 RESID 99 (E): CA 56.480 56.480 58.186 -1.706 RESID 99 (E): CB 29.900 29.900 29.759 0.141 RESID 99 (E): H 8.240 8.240 8.632 -0.392 N HA C CA CB H RESID 7 (D): 0.089 0.066 -0.070 -1.034 0.638 -0.216 RESID 8 (P): ----- -0.226 0.714 -0.114 -0.165 ----- RESID 9 (F): 2.389 -0.238 3.325 1.940 -1.451 0.994 RESID 10 (T): 1.316 -0.512 0.971 0.618 0.408 -0.549 RESID 11 (E): -0.654 -0.882 0.996 1.780 -1.215 -0.610 RESID 12 (S): 0.370 -0.424 1.630 0.646 -0.937 -0.317 RESID 13 (L): 0.023 -0.482 0.880 0.046 -0.961 -0.518 RESID 14 (K): -2.500 -0.305 0.699 0.556 0.223 -0.569 RESID 15 (E): -0.091 -0.269 0.673 0.856 ----- 0.199 RESID 16 (I): -4.506 -0.126 -0.322 -0.134 1.289 -0.530 RESID 17 (E): -2.421 -0.245 0.897 0.562 ----- -0.429 RESID 18 (T): 1.750 -0.355 0.898 -0.543 -0.125 0.341 RESID 19 (R): -0.075 -0.271 ----- 0.325 -1.821 -0.019 RESID 20 (P): ----- -0.291 0.826 0.786 -0.705 ----- RESID 21 (G): -0.186 ----- -0.772 -0.250 ----- 0.105 RESID 22 (S): -3.195 -0.358 0.292 0.645 1.960 -0.313 RESID 23 (I): -0.184 0.265 1.355 -1.229 -1.180 -0.102 RESID 24 (V): -3.234 0.008 -0.490 0.209 -0.217 0.192 RESID 25 (R): -2.647 0.618 0.445 -1.139 -0.595 -0.369 RESID 26 (G): -0.870 ----- -0.775 -0.628 ----- 0.057 RESID 27 (V): -1.336 0.449 1.240 -0.898 0.083 0.087 RESID 28 (V): -2.260 -0.273 -0.156 0.565 1.851 0.257 RESID 29 (V): 0.552 0.109 -0.001 -0.517 1.760 0.734 RESID 30 (A): -0.589 -0.108 -0.421 0.320 0.321 0.101 RESID 31 (I): -1.413 -0.075 -1.104 1.872 3.373 0.026 RESID 32 (D): -0.417 0.169 -2.134 -2.476 0.612 0.696 RESID 33 (K): 1.908 -0.475 -1.104 0.162 -2.224 0.129 RESID 34 (D): -1.990 -0.256 1.211 0.021 -1.662 0.242 RESID 35 (V): 6.909 -0.438 -1.663 1.246 1.242 0.736 RESID 36 (V): 7.908 -0.169 -0.322 -0.317 -2.084 0.294 RESID 37 (L): 0.241 0.301 1.099 -0.931 -0.497 -0.284 RESID 38 (V): -0.708 0.156 0.497 -1.095 -0.539 1.029 RESID 39 (D): 1.178 -0.057 -0.200 0.895 -0.384 0.719 RESID 40 (A): 3.746 0.204 -0.851 -3.634 -0.583 1.265 RESID 41 (G): 0.889 ----- 1.181 0.801 ----- 0.287 RESID 42 (L): -0.208 -0.442 0.269 0.688 -2.916 -0.075 RESID 43 (K): -0.278 -0.187 0.040 0.790 -0.613 -0.100 RESID 44 (S): -4.598 -0.141 0.760 -0.463 0.291 -0.116 RESID 45 (E): 1.408 -0.073 0.349 1.404 -0.444 0.261 RESID 46 (S): -3.304 0.152 -1.791 -0.744 0.868 0.824 RESID 47 (A): -2.069 0.509 -0.549 -1.380 0.089 -0.155 RESID 48 (I): 1.723 0.160 -0.359 0.033 -0.546 0.781 RESID 49 (P): ----- -0.135 0.131 1.254 0.645 ----- RESID 50 (A): -2.259 -0.198 -0.179 -0.635 -0.670 -0.072 RESID 51 (E): -1.772 -0.265 0.210 0.333 -0.318 -0.168 RESID 52 (Q): -1.234 -0.232 -1.586 -0.468 -1.023 -0.349 RESID 53 (F): -0.667 0.299 -2.604 -2.761 1.245 0.650 RESID 54 (K): 0.609 0.445 1.101 -0.356 1.200 -1.137 RESID 55 (N): 3.613 -0.242 0.826 -1.231 -1.638 0.609 RESID 56 (A): -0.575 -0.052 -0.215 -0.188 -0.685 -0.233 RESID 57 (Q): -2.467 0.103 -0.880 -0.665 0.045 -0.550 RESID 58 (G): 1.142 ----- 0.427 0.447 ----- 0.236 RESID 59 (E): 0.192 -0.059 -0.112 -0.488 0.472 -0.334 RESID 60 (L): -3.584 0.036 0.375 -0.830 0.701 -0.096 RESID 61 (E): -0.664 0.244 -0.668 -2.107 0.014 0.021 RESID 62 (I): 2.650 -0.015 -1.848 -0.081 0.806 -0.631 RESID 63 (Q): 0.318 -0.138 0.968 -0.935 -0.162 0.095 RESID 64 (V): 0.885 -0.272 0.256 0.152 0.115 -0.167 RESID 65 (G): 0.830 ----- -0.171 -0.251 ----- 0.085 RESID 66 (D): -2.220 -0.138 -0.392 -0.238 -0.406 -0.249 RESID 67 (E): -4.302 0.914 0.961 -2.222 1.065 -0.261 RESID 68 (V): -3.941 -0.074 -0.719 -0.224 0.230 0.547 RESID 69 (D): 2.005 0.335 0.388 1.092 -0.075 -0.120 RESID 70 (V): -2.267 0.073 -1.858 -1.254 1.670 0.842 RESID 71 (A): -2.698 0.379 0.752 -0.500 0.266 0.104 RESID 72 (L): -0.713 0.038 ----- -0.739 0.524 0.184 RESID 73 (D): -4.549 -0.307 1.030 1.221 ----- 0.288 RESID 74 (A): -2.662 -0.441 1.172 0.948 -1.334 -0.355 RESID 75 (V): -3.305 -0.372 1.074 0.107 -0.176 -0.612 RESID 76 (E): -2.964 -0.287 0.897 0.299 -0.412 -0.298 RESID 77 (D): 2.980 -0.821 1.701 1.789 -1.372 -0.480 RESID 78 (G): 0.550 ----- 0.867 0.017 ----- -0.111 RESID 79 (F): -4.511 0.178 -0.067 -0.801 -0.191 -0.611 RESID 80 (G): 1.898 ----- 0.306 1.031 ----- 0.062 RESID 81 (E): -2.071 0.033 0.316 0.305 -0.328 0.249 RESID 82 (T): 0.199 -0.024 -0.313 -0.124 0.562 0.022 RESID 83 (L): -0.219 -0.205 0.121 1.807 -0.424 -0.105 RESID 84 (L): -0.852 0.019 ----- 0.570 ----- 0.018 RESID 85 (S): -3.017 -0.252 ----- 1.274 -1.261 0.050 RESID 87 (E): 1.623 0.104 ----- ----- ----- 0.258 RESID 88 (K): 2.715 -0.064 -0.847 ----- ----- 0.376 RESID 89 (A): 2.019 -0.170 1.392 0.997 -0.373 0.940 RESID 90 (K): -4.030 -0.288 0.348 0.942 -0.603 -0.382 RESID 91 (R): -2.016 -0.160 ----- 0.972 -0.308 -0.450 RESID 92 (H): ----- -0.028 ----- 0.321 -0.449 ----- RESID 93 (E): 0.420 -0.126 0.255 -0.928 0.247 -0.312 RESID 94 (A): 2.756 -0.341 1.222 0.791 -0.948 0.995 RESID 95 (W): -0.986 -0.335 0.106 0.168 -1.387 -0.116 RESID 96 (I): 2.158 -0.304 -0.017 -0.662 0.071 -0.600 RESID 97 (T): 3.838 -0.046 0.386 -1.136 1.442 0.023 RESID 98 (L): 6.030 -0.385 -0.314 0.975 -1.693 0.470 RESID 99 (E): 2.085 0.022 -1.526 -1.706 0.141 -0.392 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 89 Average Difference: 0.350 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 100 Average Difference: 0.091 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 86 Average Difference: -0.140 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 91 Average Difference: 0.050 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 80 Average Difference: 0.135 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 89 Average Difference: -0.035 +/- 0.463 ppm