For BMRB entry 25643: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 106.699 1.451 RESID 3 (G): CA 45.500 45.500 44.896 0.604 RESID 3 (G): H 8.270 8.270 8.163 0.107 RESID 4 (Q): N 119.700 119.700 118.800 0.900 RESID 4 (Q): HA 4.210 4.210 4.499 -0.289 RESID 4 (Q): CA 55.900 55.900 54.541 1.359 RESID 4 (Q): CB 29.490 29.490 30.331 -0.841 RESID 4 (Q): H 8.140 8.140 7.926 0.214 RESID 5 (A): N 124.130 124.130 124.705 -0.575 RESID 5 (A): HA 4.170 4.170 4.479 -0.309 RESID 5 (A): CA 52.880 52.880 51.293 1.587 RESID 5 (A): CB 19.220 19.220 21.103 -1.883 RESID 5 (A): H 8.180 8.180 8.043 0.137 RESID 6 (N): N 118.550 118.550 117.311 1.239 RESID 6 (N): HA 4.500 4.500 4.427 0.073 RESID 6 (N): CA 52.600 52.600 54.987 -2.388 RESID 6 (N): CB 37.980 37.980 38.903 -0.923 RESID 6 (N): H 8.340 8.340 8.388 -0.048 RESID 7 (T): N 115.300 115.300 111.887 3.413 RESID 7 (T): HA 4.580 4.580 4.417 0.163 RESID 7 (T): CA 56.790 56.790 58.464 -1.674 RESID 7 (T): CB 69.250 69.250 69.483 -0.233 RESID 7 (T): H 7.480 7.480 7.353 0.127 RESID 8 (P): HA 3.830 3.830 4.407 -0.577 RESID 9 (W): N 113.180 113.180 114.878 -1.698 RESID 9 (W): HA 4.810 4.810 4.639 0.171 RESID 9 (W): CA 52.900 52.900 55.831 -2.931 RESID 9 (W): CB 28.760 28.760 27.773 0.987 RESID 9 (W): H 7.190 7.190 6.754 0.436 RESID 10 (S): N 110.440 110.440 114.949 -4.509 RESID 10 (S): HA 4.710 4.710 4.436 0.274 RESID 10 (S): CA 59.760 59.760 59.807 -0.047 RESID 10 (S): CB 63.220 63.220 64.195 -0.976 RESID 10 (S): H 7.200 7.200 7.218 -0.018 RESID 11 (S): N 112.000 112.000 113.710 -1.710 RESID 11 (S): HA 4.520 4.520 4.589 -0.069 RESID 11 (S): CA 56.930 56.930 55.822 1.107 RESID 11 (S): CB 65.850 65.850 64.825 1.025 RESID 11 (S): H 7.460 7.460 7.310 0.150 RESID 12 (K): N 120.310 120.310 124.828 -4.518 RESID 12 (K): HA 3.940 3.940 4.082 -0.142 RESID 12 (K): CA 60.630 60.630 59.849 0.781 RESID 12 (K): CB 32.100 32.100 32.451 -0.351 RESID 12 (K): H 7.990 7.990 8.842 -0.852 RESID 13 (A): N 119.830 119.830 120.611 -0.781 RESID 13 (A): HA 4.160 4.160 4.114 0.046 RESID 13 (A): CA 55.080 55.080 54.495 0.585 RESID 13 (A): CB 18.150 18.150 18.322 -0.172 RESID 13 (A): H 8.360 8.360 8.079 0.281 RESID 14 (N): N 119.060 119.060 117.208 1.852 RESID 14 (N): HA 4.360 4.360 4.481 -0.121 RESID 14 (N): CA 56.140 56.140 54.874 1.266 RESID 14 (N): CB 38.290 38.290 37.894 0.396 RESID 14 (N): H 7.960 7.960 8.049 -0.089 RESID 15 (A): N 125.510 125.510 122.245 3.265 RESID 15 (A): HA 4.340 4.340 4.023 0.317 RESID 15 (A): CA 55.870 55.870 54.884 0.986 RESID 15 (A): CB 19.550 19.550 18.444 1.106 RESID 15 (A): H 8.440 8.440 7.698 0.742 RESID 16 (D): N 118.080 118.080 120.189 -2.109 RESID 16 (D): HA 4.360 4.360 4.207 0.153 RESID 16 (D): CA 57.350 57.350 57.334 0.016 RESID 16 (D): CB 42.310 42.310 40.074 2.236 RESID 16 (D): H 8.390 8.390 7.663 0.727 RESID 17 (A): N 120.350 120.350 122.175 -1.825 RESID 17 (A): HA 4.110 4.110 3.907 0.203 RESID 17 (A): CA 55.100 55.100 55.258 -0.158 RESID 17 (A): CB 18.280 18.280 18.389 -0.109 RESID 17 (A): H 7.650 7.650 7.403 0.247 RESID 18 (F): N 121.310 121.310 118.965 2.345 RESID 18 (F): HA 3.770 3.770 4.005 -0.235 RESID 18 (F): CA 62.180 62.180 61.656 0.524 RESID 18 (F): CB 39.620 39.620 39.218 0.402 RESID 18 (F): H 8.650 8.650 7.429 1.221 RESID 19 (I): N 119.770 119.770 119.025 0.745 RESID 19 (I): HA 3.460 3.460 3.340 0.120 RESID 19 (I): CA 65.010 65.010 63.268 1.742 RESID 19 (I): CB 37.210 37.210 36.318 0.892 RESID 19 (I): H 8.920 8.920 7.950 0.970 RESID 20 (N): N 116.910 116.910 119.314 -2.404 RESID 20 (N): HA 4.370 4.370 4.425 -0.055 RESID 20 (N): CA 57.100 57.100 56.204 0.896 RESID 20 (N): CB 38.330 38.330 37.904 0.426 RESID 20 (N): H 8.440 8.440 8.437 0.003 RESID 21 (S): N 117.000 117.000 115.770 1.230 RESID 21 (S): HA 4.120 4.120 4.151 -0.031 RESID 21 (S): CA 62.690 62.690 61.431 1.259 RESID 21 (S): CB 62.800 62.800 62.919 -0.118 RESID 21 (S): H 8.130 8.130 8.399 -0.269 RESID 22 (F): N 124.180 124.180 123.385 0.795 RESID 22 (F): HA 3.970 3.970 4.243 -0.273 RESID 22 (F): CA 60.920 60.920 61.294 -0.374 RESID 22 (F): CB 38.380 38.380 39.181 -0.801 RESID 22 (F): H 8.530 8.530 7.787 0.743 RESID 23 (I): N 120.160 120.160 119.793 0.367 RESID 23 (I): HA 3.030 3.030 3.604 -0.574 RESID 23 (I): CA 64.560 64.560 63.856 0.704 RESID 23 (I): CB 37.200 37.200 36.566 0.634 RESID 23 (I): H 8.600 8.600 8.038 0.562 RESID 24 (S): N 114.900 114.900 116.249 -1.349 RESID 24 (S): HA 4.050 4.050 4.081 -0.031 RESID 24 (S): CA 61.790 61.790 61.332 0.458 RESID 24 (S): CB 62.840 62.840 63.060 -0.221 RESID 24 (S): H 7.890 7.890 8.164 -0.274 RESID 25 (A): N 123.190 123.190 123.288 -0.098 RESID 25 (A): HA 4.080 4.080 4.051 0.029 RESID 25 (A): CA 55.170 55.170 54.435 0.735 RESID 25 (A): CB 18.210 18.210 18.302 -0.092 RESID 25 (A): H 8.100 8.100 7.759 0.341 RESID 26 (A): N 122.040 122.040 122.378 -0.338 RESID 26 (A): HA 4.100 4.100 4.098 0.002 RESID 26 (A): CA 55.550 55.550 54.296 1.254 RESID 26 (A): CB 16.390 16.390 18.097 -1.707 RESID 26 (A): H 8.850 8.850 8.222 0.628 RESID 27 (S): N 116.720 116.720 112.253 4.467 RESID 27 (S): HA 4.160 4.160 4.287 -0.127 RESID 27 (S): CA 62.110 62.110 60.763 1.347 RESID 27 (S): CB 62.930 62.930 63.392 -0.462 RESID 27 (S): H 8.550 8.550 8.412 0.138 RESID 28 (N): N 117.810 117.810 117.507 0.303 RESID 28 (N): HA 4.590 4.590 4.870 -0.280 RESID 28 (N): CA 54.810 54.810 53.281 1.529 RESID 28 (N): CB 39.030 39.030 39.306 -0.277 RESID 28 (N): H 7.680 7.680 7.737 -0.057 RESID 29 (T): N 109.080 109.080 115.253 -6.173 RESID 29 (T): HA 4.170 4.170 4.406 -0.236 RESID 29 (T): CA 64.530 64.530 64.613 -0.083 RESID 29 (T): CB 71.260 71.260 69.808 1.452 RESID 29 (T): H 7.570 7.570 7.785 -0.215 RESID 30 (G): N 108.750 108.750 109.917 -1.167 RESID 30 (G): CA 46.210 46.210 44.726 1.484 RESID 30 (G): H 7.550 7.550 7.949 -0.399 RESID 31 (S): N 114.870 114.870 114.979 -0.109 RESID 31 (S): HA 4.120 4.120 4.469 -0.349 RESID 31 (S): CA 59.750 59.750 57.674 2.076 RESID 31 (S): CB 64.020 64.020 64.260 -0.240 RESID 31 (S): H 7.820 7.820 8.161 -0.341 RESID 32 (F): N 117.840 117.840 119.952 -2.112 RESID 32 (F): HA 4.860 4.860 4.544 0.316 RESID 32 (F): CA 56.460 56.460 57.943 -1.483 RESID 32 (F): CB 41.230 41.230 37.824 3.406 RESID 32 (F): H 8.140 8.140 8.055 0.085 RESID 33 (S): N 120.050 120.050 116.261 3.789 RESID 33 (S): HA 4.470 4.470 4.372 0.098 RESID 33 (S): CA 56.880 56.880 58.949 -2.069 RESID 33 (S): CB 65.740 65.740 64.264 1.476 RESID 33 (S): H 9.410 9.410 8.255 1.155 RESID 34 (Q): N 121.440 121.440 119.947 1.493 RESID 34 (Q): HA 3.980 3.980 3.991 -0.011 RESID 34 (Q): CA 59.610 59.610 59.651 -0.041 RESID 34 (Q): CB 28.160 28.160 28.745 -0.585 RESID 34 (Q): H 9.000 9.000 8.711 0.289 RESID 35 (D): N 118.150 118.150 116.962 1.188 RESID 35 (D): HA 4.370 4.370 4.396 -0.026 RESID 35 (D): CA 57.470 57.470 56.823 0.647 RESID 35 (D): CB 41.150 41.150 39.954 1.196 RESID 35 (D): H 8.390 8.390 8.560 -0.170 RESID 36 (Q): N 118.280 118.280 118.448 -0.168 RESID 36 (Q): HA 3.990 3.990 4.162 -0.172 RESID 36 (Q): CA 59.370 59.370 58.365 1.005 RESID 36 (Q): CB 29.930 29.930 29.011 0.919 RESID 36 (Q): H 7.690 7.690 8.002 -0.312 RESID 37 (M): N 117.430 117.430 118.469 -1.039 RESID 37 (M): HA 4.260 4.260 4.178 0.082 RESID 37 (M): CA 56.600 56.600 59.132 -2.531 RESID 37 (M): CB 29.410 29.410 32.323 -2.913 RESID 37 (M): H 8.320 8.320 7.967 0.353 RESID 38 (E): N 122.270 122.270 120.160 2.110 RESID 38 (E): HA 3.990 3.990 4.004 -0.014 RESID 38 (E): CA 59.610 59.610 59.701 -0.091 RESID 38 (E): CB 29.090 29.090 29.199 -0.109 RESID 38 (E): H 8.480 8.480 8.074 0.406 RESID 39 (N): N 119.510 119.510 117.773 1.737 RESID 39 (N): HA 4.480 4.480 4.453 0.027 RESID 39 (N): CA 56.050 56.050 55.817 0.233 RESID 39 (N): CB 37.780 37.780 38.161 -0.381 RESID 39 (N): H 7.910 7.910 7.878 0.032 RESID 40 (M): N 121.400 121.400 120.670 0.730 RESID 40 (M): HA 3.810 3.810 4.304 -0.494 RESID 40 (M): CA 59.960 59.960 58.947 1.013 RESID 40 (M): CB 34.010 34.010 32.498 1.512 RESID 40 (M): H 8.570 8.570 7.967 0.603 RESID 41 (S): N 115.230 115.230 114.615 0.615 RESID 41 (S): CA 61.850 61.850 60.882 0.968 RESID 41 (S): H 7.970 7.970 8.015 -0.045 RESID 42 (L): N 123.360 123.360 119.921 3.439 RESID 42 (L): HA 3.710 3.710 4.396 -0.686 RESID 42 (L): CA 58.180 58.180 55.763 2.417 RESID 42 (L): H 8.160 8.160 7.847 0.313 RESID 43 (I): N 120.360 120.360 116.673 3.687 RESID 43 (I): HA 4.170 4.170 4.198 -0.028 RESID 43 (I): CA 56.880 56.880 59.911 -3.031 RESID 43 (I): CB 42.050 42.050 40.328 1.722 RESID 43 (I): H 7.890 7.890 7.759 0.131 RESID 44 (G): N 108.000 108.000 112.481 -4.481 RESID 44 (G): CA 48.330 48.330 46.461 1.869 RESID 44 (G): H 8.620 8.620 8.742 -0.122 RESID 45 (N): N 119.280 119.280 121.781 -2.501 RESID 45 (N): HA 4.410 4.410 4.524 -0.114 RESID 45 (N): CA 56.450 56.450 55.554 0.896 RESID 45 (N): CB 37.470 37.470 38.356 -0.886 RESID 45 (N): H 8.220 8.220 8.696 -0.476 RESID 46 (T): N 117.950 117.950 115.769 2.181 RESID 46 (T): HA 4.350 4.350 4.036 0.314 RESID 46 (T): CA 62.540 62.540 66.076 -3.536 RESID 46 (T): CB 69.950 69.950 68.970 0.980 RESID 46 (T): H 8.030 8.030 7.563 0.467 RESID 47 (L): N 122.190 122.190 122.695 -0.505 RESID 47 (L): CA 62.620 62.620 57.806 4.814 RESID 47 (L): CB 41.990 41.990 41.229 0.761 RESID 47 (L): H 7.910 7.910 8.389 -0.479 RESID 48 (M): N 124.700 124.700 116.034 8.666 RESID 48 (M): HA 4.120 4.120 4.068 0.052 RESID 48 (M): CA 59.230 59.230 58.799 0.431 RESID 48 (M): H 8.250 8.250 7.506 0.744 RESID 49 (A): HA 4.170 4.170 4.286 -0.116 RESID 49 (A): CA 52.590 52.590 54.556 -1.966 RESID 49 (A): CB 19.440 19.440 18.219 1.221 RESID 49 (A): H 7.580 7.580 7.954 -0.374 RESID 50 (A): N 123.320 123.320 120.508 2.812 RESID 50 (A): HA 4.140 4.140 4.329 -0.189 RESID 50 (A): CA 54.850 54.850 54.466 0.384 RESID 50 (A): CB 18.140 18.140 18.541 -0.401 RESID 50 (A): H 7.860 7.860 7.618 0.242 RESID 51 (M): N 119.320 119.320 117.017 2.303 RESID 51 (M): CA 59.580 59.580 59.168 0.412 RESID 51 (M): CB 29.030 29.030 31.846 -2.816 RESID 51 (M): H 8.390 8.390 7.547 0.843 RESID 52 (D): N 119.990 119.990 119.593 0.397 RESID 52 (D): HA 4.460 4.460 4.347 0.113 RESID 52 (D): CA 56.660 56.660 57.199 -0.539 RESID 52 (D): CB 40.860 40.860 39.719 1.141 RESID 52 (D): H 7.860 7.860 7.998 -0.138 RESID 53 (N): N 117.480 117.480 117.477 0.003 RESID 53 (N): HA 4.620 4.620 4.544 0.076 RESID 53 (N): CA 54.400 54.400 54.932 -0.532 RESID 53 (N): CB 39.160 39.160 38.522 0.638 RESID 53 (N): H 7.850 7.850 7.749 0.101 RESID 54 (M): N 118.520 118.520 116.040 2.480 RESID 54 (M): HA 4.250 4.250 4.303 -0.053 RESID 54 (M): CA 57.250 57.250 55.502 1.748 RESID 54 (M): CB 33.180 33.180 32.585 0.595 RESID 54 (M): H 7.780 7.780 8.098 -0.318 RESID 55 (G): N 107.550 107.550 103.516 4.034 RESID 55 (G): CA 46.270 46.270 45.036 1.234 RESID 55 (G): H 7.980 7.980 7.506 0.474 RESID 56 (G): N 107.940 107.940 107.469 0.471 RESID 56 (G): CA 45.440 45.440 44.905 0.535 RESID 56 (G): H 8.380 8.380 8.348 0.032 RESID 57 (R): N 121.290 121.290 119.128 2.162 RESID 57 (R): HA 4.420 4.420 4.670 -0.250 RESID 57 (R): CA 55.310 55.310 54.759 0.551 RESID 57 (R): CB 30.330 30.330 31.618 -1.288 RESID 57 (R): H 7.820 7.820 7.966 -0.146 RESID 58 (I): N 124.370 124.370 123.335 1.035 RESID 58 (I): HA 3.980 3.980 4.385 -0.405 RESID 58 (I): CA 62.090 62.090 58.921 3.169 RESID 58 (I): CB 37.880 37.880 40.225 -2.345 RESID 58 (I): H 8.340 8.340 8.451 -0.111 RESID 59 (T): N 116.580 116.580 114.075 2.505 RESID 59 (T): HA 4.770 4.770 4.815 -0.045 RESID 59 (T): CA 58.630 58.630 58.513 0.117 RESID 59 (T): CB 69.270 69.270 70.767 -1.497 RESID 59 (T): H 6.790 6.790 8.020 -1.230 RESID 61 (S): HA 4.290 4.290 4.493 -0.203 RESID 61 (S): CA 61.130 61.130 61.179 -0.049 RESID 62 (K): N 124.450 124.450 122.008 2.442 RESID 62 (K): CA 59.700 59.700 59.473 0.227 RESID 62 (K): H 7.580 7.580 7.970 -0.390 RESID 63 (L): N 118.100 118.100 119.555 -1.455 RESID 63 (L): HA 3.920 3.920 4.017 -0.097 RESID 63 (L): CA 58.270 58.270 57.608 0.662 RESID 63 (L): CB 41.220 41.220 41.519 -0.299 RESID 63 (L): H 7.830 7.830 8.417 -0.587 RESID 64 (Q): N 116.980 116.980 119.406 -2.426 RESID 64 (Q): HA 4.070 4.070 3.921 0.149 RESID 64 (Q): CA 58.850 58.850 59.344 -0.494 RESID 64 (Q): CB 28.710 28.710 28.402 0.308 RESID 64 (Q): H 7.840 7.840 8.184 -0.344 RESID 65 (A): N 121.530 121.530 121.280 0.250 RESID 65 (A): HA 4.040 4.040 4.111 -0.071 RESID 65 (A): CA 55.270 55.270 54.609 0.661 RESID 65 (A): CB 17.700 17.700 18.380 -0.680 RESID 65 (A): H 7.510 7.510 7.553 -0.043 RESID 66 (L): HA 3.600 3.600 4.024 -0.424 RESID 66 (L): CA 58.030 58.030 57.700 0.330 RESID 66 (L): CB 39.950 39.950 41.958 -2.008 RESID 66 (L): H 7.660 7.660 7.698 -0.038 RESID 67 (D): N 119.370 119.370 119.771 -0.401 RESID 67 (D): HA 4.410 4.410 4.190 0.220 RESID 67 (D): CA 58.340 58.340 57.105 1.235 RESID 67 (D): CB 40.740 40.740 40.444 0.296 RESID 67 (D): H 8.470 8.470 8.844 -0.374 RESID 68 (M): N 116.880 116.880 117.788 -0.908 RESID 68 (M): HA 3.780 3.780 4.093 -0.313 RESID 68 (M): CA 57.890 57.890 59.529 -1.639 RESID 68 (M): H 7.980 7.980 7.499 0.481 RESID 69 (A): N 125.040 125.040 123.711 1.329 RESID 69 (A): HA 4.080 4.080 4.119 -0.039 RESID 69 (A): CA 55.240 55.240 54.885 0.356 RESID 69 (A): CB 17.630 17.630 17.984 -0.354 RESID 69 (A): H 8.300 8.300 7.392 0.908 RESID 70 (F): N 118.720 118.720 119.940 -1.220 RESID 70 (F): HA 3.930 3.930 4.096 -0.166 RESID 70 (F): CA 62.040 62.040 61.261 0.779 RESID 70 (F): CB 39.820 39.820 38.828 0.992 RESID 70 (F): H 8.490 8.490 8.085 0.405 RESID 71 (A): N 119.680 119.680 120.619 -0.939 RESID 71 (A): HA 3.590 3.590 3.887 -0.297 RESID 71 (A): CA 55.520 55.520 55.291 0.229 RESID 71 (A): CB 19.660 19.660 17.967 1.693 RESID 71 (A): H 8.970 8.970 7.743 1.227 RESID 72 (S): N 110.850 110.850 114.647 -3.797 RESID 72 (S): HA 4.050 4.050 4.215 -0.165 RESID 72 (S): CA 62.460 62.460 61.434 1.026 RESID 72 (S): CB 62.430 62.430 62.936 -0.506 RESID 72 (S): H 8.560 8.560 7.935 0.625 RESID 73 (S): N 117.780 117.780 118.786 -1.006 RESID 73 (S): HA 4.100 4.100 4.248 -0.148 RESID 73 (S): CA 62.770 62.770 60.992 1.778 RESID 73 (S): CB 62.980 62.980 62.932 0.048 RESID 73 (S): H 7.390 7.390 8.437 -1.047 RESID 74 (V): N 120.390 120.390 117.989 2.401 RESID 74 (V): HA 3.380 3.380 3.535 -0.155 RESID 74 (V): CA 66.800 66.800 65.563 1.237 RESID 74 (V): CB 31.120 31.120 30.713 0.407 RESID 74 (V): H 7.980 7.980 7.720 0.260 RESID 75 (A): N 121.420 121.420 122.348 -0.928 RESID 75 (A): HA 3.850 3.850 3.898 -0.048 RESID 75 (A): CA 55.330 55.330 55.020 0.310 RESID 75 (A): CB 17.980 17.980 17.921 0.059 RESID 75 (A): H 8.380 8.380 7.943 0.437 RESID 76 (Q): N 118.530 118.530 117.818 0.712 RESID 76 (Q): HA 4.080 4.080 3.562 0.518 RESID 76 (Q): CA 57.910 57.910 58.706 -0.796 RESID 76 (Q): H 8.890 8.890 7.489 1.401 RESID 77 (I): HA 3.650 3.650 3.741 -0.091 RESID 77 (I): CA 64.500 64.500 64.840 -0.340 RESID 77 (I): CB 38.410 38.410 38.149 0.261 RESID 77 (I): H 7.330 7.330 7.591 -0.261 RESID 78 (A): N 122.510 122.510 121.118 1.392 RESID 78 (A): HA 3.930 3.930 4.170 -0.240 RESID 78 (A): CA 55.190 55.190 54.014 1.176 RESID 78 (A): CB 18.680 18.680 18.814 -0.134 RESID 78 (A): H 8.530 8.530 7.863 0.667 RESID 79 (A): N 116.840 116.840 121.346 -4.506 RESID 79 (A): HA 4.240 4.240 3.986 0.254 RESID 79 (A): CA 53.550 53.550 54.739 -1.189 RESID 79 (A): CB 19.380 19.380 18.645 0.735 RESID 79 (A): H 8.040 8.040 8.606 -0.566 RESID 80 (S): N 113.080 113.080 110.180 2.900 RESID 80 (S): HA 4.210 4.210 4.251 -0.041 RESID 80 (S): CA 60.780 60.780 59.469 1.311 RESID 80 (S): CB 63.880 63.880 63.629 0.251 RESID 80 (S): H 7.650 7.650 7.555 0.095 RESID 81 (Q): N 119.980 119.980 121.712 -1.732 RESID 81 (Q): HA 4.360 4.360 4.326 0.034 RESID 81 (Q): CA 56.080 56.080 55.064 1.016 RESID 81 (Q): CB 29.520 29.520 28.981 0.539 RESID 81 (Q): H 7.730 7.730 7.479 0.251 RESID 82 (G): N 107.940 107.940 114.100 -6.160 RESID 82 (G): CA 45.470 45.470 44.802 0.668 RESID 82 (G): H 7.970 7.970 8.457 -0.487 RESID 83 (G): N 108.530 108.530 109.251 -0.721 RESID 83 (G): CA 45.040 45.040 46.069 -1.028 RESID 83 (G): H 8.220 8.220 8.597 -0.377 RESID 84 (D): N 121.660 121.660 121.934 -0.274 RESID 84 (D): HA 4.570 4.570 4.578 -0.008 RESID 84 (D): CA 54.090 54.090 54.415 -0.325 RESID 84 (D): CB 41.620 41.620 39.765 1.855 RESID 84 (D): H 8.350 8.350 8.284 0.066 RESID 85 (L): N 128.240 128.240 125.979 2.261 RESID 85 (L): HA 4.150 4.150 4.297 -0.147 RESID 85 (L): CA 56.950 56.950 55.925 1.025 RESID 85 (L): CB 42.000 42.000 42.072 -0.072 RESID 85 (L): H 8.730 8.730 7.868 0.862 RESID 86 (G): N 111.510 111.510 107.833 3.677 RESID 86 (G): CA 47.670 47.670 47.061 0.609 RESID 86 (G): H 8.690 8.690 8.269 0.421 RESID 87 (V): N 123.050 123.050 121.151 1.899 RESID 87 (V): HA 3.700 3.700 3.697 0.003 RESID 87 (V): CA 66.180 66.180 65.184 0.995 RESID 87 (V): CB 32.020 32.020 31.833 0.187 RESID 87 (V): H 7.820 7.820 7.414 0.406 RESID 88 (T): N 116.520 116.520 117.027 -0.507 RESID 88 (T): HA 3.680 3.680 3.795 -0.115 RESID 88 (T): CA 66.570 66.570 67.383 -0.813 RESID 88 (T): CB 68.640 68.640 68.386 0.254 RESID 88 (T): H 8.090 8.090 8.080 0.010 RESID 89 (T): N 117.190 117.190 117.378 -0.188 RESID 89 (T): HA 4.210 4.210 3.969 0.241 RESID 89 (T): CA 68.070 68.070 67.586 0.484 RESID 89 (T): H 8.520 8.520 8.398 0.122 RESID 90 (N): N 120.410 120.410 120.268 0.142 RESID 90 (N): HA 4.420 4.420 4.526 -0.106 RESID 90 (N): CA 56.150 56.150 55.681 0.469 RESID 90 (N): CB 37.880 37.880 38.104 -0.224 RESID 90 (N): H 7.810 7.810 7.733 0.077 RESID 91 (A): N 123.150 123.150 123.810 -0.660 RESID 91 (A): HA 4.320 4.320 4.117 0.203 RESID 91 (A): CA 55.500 55.500 55.326 0.174 RESID 91 (A): CB 18.450 18.450 18.830 -0.380 RESID 91 (A): H 8.070 8.070 8.455 -0.385 RESID 92 (I): N 117.980 117.980 119.258 -1.278 RESID 92 (I): HA 3.940 3.940 3.542 0.398 RESID 92 (I): CA 63.520 63.520 65.587 -2.067 RESID 92 (I): H 8.260 8.260 8.774 -0.514 RESID 93 (A): N 122.650 122.650 123.035 -0.385 RESID 93 (A): HA 4.070 4.070 4.026 0.044 RESID 93 (A): CA 56.080 56.080 55.749 0.331 RESID 93 (A): CB 18.240 18.240 18.048 0.192 RESID 93 (A): H 8.390 8.390 8.470 -0.080 RESID 94 (D): N 122.060 122.060 119.787 2.273 RESID 94 (D): HA 4.400 4.400 4.314 0.086 RESID 94 (D): CA 57.790 57.790 57.297 0.493 RESID 94 (D): CB 40.140 40.140 40.164 -0.024 RESID 94 (D): H 8.840 8.840 8.362 0.478 RESID 95 (A): N 124.380 124.380 122.746 1.634 RESID 95 (A): HA 4.120 4.120 3.891 0.229 RESID 95 (A): CA 55.220 55.220 54.819 0.401 RESID 95 (A): CB 18.060 18.060 17.975 0.085 RESID 95 (A): H 8.410 8.410 7.976 0.434 RESID 96 (L): N 118.530 118.530 117.675 0.855 RESID 96 (L): HA 4.040 4.040 3.926 0.114 RESID 96 (L): CA 58.020 58.020 57.967 0.053 RESID 96 (L): CB 43.390 43.390 42.044 1.345 RESID 96 (L): H 8.870 8.870 8.305 0.565 RESID 97 (T): N 117.790 117.790 116.345 1.445 RESID 97 (T): HA 4.540 4.540 4.108 0.432 RESID 97 (T): CA 68.730 68.730 67.001 1.729 RESID 97 (T): CB 68.650 68.650 68.445 0.205 RESID 97 (T): H 8.450 8.450 8.661 -0.211 RESID 98 (S): N 115.210 115.210 117.317 -2.107 RESID 98 (S): HA 4.240 4.240 4.287 -0.048 RESID 98 (S): CA 61.890 61.890 61.794 0.096 RESID 98 (S): CB 63.040 63.040 62.846 0.194 RESID 98 (S): H 7.900 7.900 8.365 -0.465 RESID 99 (A): N 123.150 123.150 124.890 -1.740 RESID 99 (A): HA 4.330 4.330 3.894 0.436 RESID 99 (A): CA 55.330 55.330 54.515 0.815 RESID 99 (A): CB 18.180 18.180 17.331 0.849 RESID 99 (A): H 8.050 8.050 7.655 0.395 RESID 100 (F): N 118.170 118.170 118.937 -0.767 RESID 100 (F): HA 4.210 4.210 4.201 0.009 RESID 100 (F): CA 64.110 64.110 62.059 2.051 RESID 100 (F): CB 39.180 39.180 38.548 0.632 RESID 100 (F): H 8.630 8.630 7.835 0.795 RESID 101 (Y): N 120.660 120.660 115.747 4.913 RESID 101 (Y): HA 3.980 3.980 4.414 -0.434 RESID 101 (Y): CA 62.380 62.380 59.360 3.020 RESID 101 (Y): CB 37.680 37.680 37.567 0.113 RESID 101 (Y): H 8.530 8.530 6.844 1.686 RESID 102 (Q): N 114.920 114.920 116.521 -1.601 RESID 102 (Q): HA 4.070 4.070 4.242 -0.172 RESID 102 (Q): CA 57.860 57.860 57.817 0.043 RESID 102 (Q): CB 29.720 29.720 29.181 0.539 RESID 102 (Q): H 8.340 8.340 8.405 -0.065 RESID 103 (T): N 108.790 108.790 112.160 -3.370 RESID 103 (T): HA 4.380 4.380 4.431 -0.051 RESID 103 (T): CA 62.550 62.550 63.879 -1.329 RESID 103 (T): CB 70.160 70.160 69.809 0.351 RESID 103 (T): H 7.530 7.530 8.176 -0.646 RESID 104 (T): N 112.180 112.180 115.122 -2.942 RESID 104 (T): HA 4.430 4.430 4.454 -0.024 RESID 104 (T): CA 62.230 62.230 62.043 0.187 RESID 104 (T): CB 70.560 70.560 70.645 -0.086 RESID 104 (T): H 8.550 8.550 8.235 0.315 RESID 105 (G): N 109.480 109.480 111.771 -2.291 RESID 105 (G): CA 45.500 45.500 45.154 0.346 RESID 105 (G): H 8.330 8.330 8.407 -0.077 RESID 106 (V): N 119.710 119.710 119.384 0.326 RESID 106 (V): HA 4.170 4.170 4.406 -0.236 RESID 106 (V): CA 60.880 60.880 60.214 0.666 RESID 106 (V): CB 35.010 35.010 34.603 0.407 RESID 106 (V): H 7.690 7.690 7.561 0.129 RESID 107 (V): N 125.410 125.410 116.863 8.547 RESID 107 (V): HA 4.000 4.000 4.116 -0.116 RESID 107 (V): CA 63.410 63.410 62.294 1.116 RESID 107 (V): CB 36.500 36.500 31.922 4.578 RESID 107 (V): H 8.480 8.480 8.003 0.477 RESID 108 (N): CA 56.390 56.390 55.633 0.757 RESID 108 (N): CB 37.720 37.720 38.252 -0.532 RESID 109 (S): N 114.880 114.880 115.874 -0.994 RESID 109 (S): HA 4.060 4.060 4.064 -0.004 RESID 109 (S): CA 61.280 61.280 62.060 -0.780 RESID 109 (S): CB 61.880 61.880 62.733 -0.853 RESID 109 (S): H 8.400 8.400 8.632 -0.232 RESID 110 (R): N 124.470 124.470 123.035 1.435 RESID 110 (R): HA 4.040 4.040 4.078 -0.038 RESID 110 (R): CA 59.190 59.190 58.902 0.288 RESID 110 (R): CB 29.410 29.410 30.026 -0.616 RESID 110 (R): H 7.580 7.580 7.918 -0.338 RESID 111 (F): N 120.720 120.720 119.261 1.459 RESID 111 (F): HA 4.220 4.220 4.424 -0.204 RESID 111 (F): CA 60.480 60.480 60.787 -0.307 RESID 111 (F): CB 39.500 39.500 39.847 -0.347 RESID 111 (F): H 7.470 7.470 7.489 -0.019 RESID 112 (I): N 116.540 116.540 119.506 -2.966 RESID 112 (I): HA 3.550 3.550 3.590 -0.040 RESID 112 (I): CA 65.640 65.640 65.530 0.110 RESID 112 (I): CB 37.570 37.570 37.658 -0.088 RESID 112 (I): H 7.480 7.480 9.181 -1.701 RESID 113 (S): N 115.790 115.790 115.638 0.152 RESID 113 (S): HA 3.980 3.980 4.078 -0.098 RESID 113 (S): CA 62.450 62.450 62.529 -0.079 RESID 113 (S): CB 62.710 62.710 62.662 0.048 RESID 113 (S): H 8.280 8.280 8.623 -0.343 RESID 114 (E): N 122.580 122.580 121.015 1.565 RESID 114 (E): HA 3.980 3.980 4.058 -0.078 RESID 114 (E): CA 59.560 59.560 58.941 0.619 RESID 114 (E): CB 29.190 29.190 29.507 -0.317 RESID 114 (E): H 8.330 8.330 7.530 0.800 RESID 115 (I): N 120.010 120.010 120.472 -0.462 RESID 115 (I): HA 3.610 3.610 3.629 -0.019 RESID 115 (I): CA 65.060 65.060 65.479 -0.419 RESID 115 (I): CB 36.510 36.510 37.768 -1.258 RESID 115 (I): H 7.810 7.810 7.489 0.321 RESID 116 (R): N 119.620 119.620 121.016 -1.396 RESID 116 (R): HA 3.730 3.730 3.841 -0.111 RESID 116 (R): CA 61.190 61.190 60.416 0.774 RESID 116 (R): CB 30.270 30.270 29.915 0.355 RESID 116 (R): H 8.350 8.350 8.966 -0.616 RESID 117 (S): N 115.200 115.200 114.520 0.680 RESID 117 (S): HA 4.140 4.140 4.296 -0.156 RESID 117 (S): CA 61.720 61.720 61.433 0.287 RESID 117 (S): CB 62.690 62.690 63.035 -0.345 RESID 117 (S): H 7.980 7.980 7.632 0.348 RESID 118 (L): N 123.530 123.530 122.630 0.900 RESID 118 (L): HA 3.840 3.840 4.026 -0.186 RESID 118 (L): CA 58.050 58.050 58.188 -0.138 RESID 118 (L): CB 42.470 42.470 42.154 0.316 RESID 118 (L): H 8.170 8.170 7.503 0.667 RESID 119 (I): N 119.100 119.100 119.264 -0.164 RESID 119 (I): HA 3.510 3.510 3.880 -0.370 RESID 119 (I): CA 66.640 66.640 65.942 0.698 RESID 119 (I): CB 38.010 38.010 37.665 0.345 RESID 119 (I): H 8.380 8.380 8.809 -0.429 RESID 120 (G): N 103.740 103.740 106.024 -2.284 RESID 120 (G): CA 47.380 47.380 47.022 0.358 RESID 120 (G): H 8.170 8.170 7.807 0.363 RESID 121 (M): N 120.940 120.940 121.689 -0.749 RESID 121 (M): HA 4.070 4.070 4.070 0.000 RESID 121 (M): CA 58.730 58.730 58.276 0.454 RESID 121 (M): CB 32.990 32.990 32.396 0.594 RESID 121 (M): H 7.690 7.690 7.364 0.326 RESID 122 (F): N 119.500 119.500 117.392 2.108 RESID 122 (F): HA 4.390 4.390 4.087 0.303 RESID 122 (F): CA 59.720 59.720 61.615 -1.895 RESID 122 (F): CB 38.260 38.260 37.962 0.297 RESID 122 (F): H 8.470 8.470 7.710 0.760 RESID 123 (A): N 122.250 122.250 121.331 0.919 RESID 123 (A): HA 4.200 4.200 4.069 0.131 RESID 123 (A): CA 54.340 54.340 54.984 -0.644 RESID 123 (A): CB 19.140 19.140 18.199 0.941 RESID 123 (A): H 8.360 8.360 7.815 0.545 RESID 124 (Q): N 117.120 117.120 118.028 -0.908 RESID 124 (Q): HA 4.150 4.150 3.976 0.174 RESID 124 (Q): CA 57.170 57.170 58.423 -1.254 RESID 124 (Q): CB 29.040 29.040 28.692 0.348 RESID 124 (Q): H 7.720 7.720 7.661 0.059 RESID 125 (A): N 122.810 122.810 122.069 0.741 RESID 125 (A): HA 4.210 4.210 4.003 0.207 RESID 125 (A): CA 53.650 53.650 54.738 -1.088 RESID 125 (A): CB 18.960 18.960 18.508 0.452 RESID 125 (A): H 7.890 7.890 7.422 0.468 RESID 126 (S): N 113.750 113.750 114.505 -0.755 RESID 126 (S): HA 4.360 4.360 4.146 0.214 RESID 126 (S): CA 59.090 59.090 60.960 -1.870 RESID 126 (S): CB 63.850 63.850 63.187 0.663 RESID 126 (S): H 7.980 7.980 8.594 -0.614 RESID 127 (A): N 124.960 124.960 123.787 1.173 RESID 127 (A): HA 4.240 4.240 4.085 0.155 RESID 127 (A): CA 53.170 53.170 54.592 -1.421 RESID 127 (A): CB 19.010 19.010 18.229 0.781 RESID 127 (A): H 7.960 7.960 7.617 0.343 RESID 128 (N): N 116.910 116.910 114.744 2.166 RESID 128 (N): HA 4.630 4.630 4.550 0.080 RESID 128 (N): CA 53.550 53.550 54.790 -1.240 RESID 128 (N): CB 39.180 39.180 38.128 1.052 RESID 128 (N): H 8.100 8.100 7.648 0.452 RESID 129 (D): N 120.680 120.680 119.077 1.603 RESID 129 (D): HA 4.530 4.530 4.441 0.089 RESID 129 (D): CA 54.700 54.700 56.178 -1.478 RESID 129 (D): CB 41.150 41.150 40.999 0.151 RESID 129 (D): H 8.110 8.110 7.469 0.641 RESID 130 (V): N 119.670 119.670 118.930 0.740 RESID 130 (V): HA 3.870 3.870 3.920 -0.050 RESID 130 (V): CA 63.170 63.170 63.936 -0.766 RESID 130 (V): CB 32.410 32.410 32.744 -0.334 RESID 130 (V): H 7.860 7.860 7.422 0.438 RESID 131 (Y): N 122.030 122.030 112.272 9.758 RESID 131 (Y): HA 4.470 4.470 4.573 -0.103 RESID 131 (Y): CA 58.090 58.090 56.397 1.693 RESID 131 (Y): CB 38.450 38.450 39.120 -0.670 RESID 131 (Y): H 8.040 8.040 7.344 0.696 RESID 132 (A): N 124.840 124.840 122.910 1.930 RESID 132 (A): HA 4.220 4.220 4.315 -0.095 RESID 132 (A): CA 52.840 52.840 51.368 1.472 RESID 132 (A): CB 19.240 19.240 18.894 0.346 RESID 132 (A): H 7.920 7.920 8.543 -0.623 RESID 133 (S): N 114.780 114.780 119.418 -4.638 RESID 133 (S): HA 4.340 4.340 4.114 0.226 RESID 133 (S): CA 58.410 58.410 60.068 -1.658 RESID 133 (S): CB 64.040 64.040 63.598 0.442 RESID 133 (S): H 8.100 8.100 8.502 -0.402 N HA C CA CB H RESID 4 (Q): 0.900 -0.289 ----- 1.359 -0.841 0.214 RESID 5 (A): -0.575 -0.309 ----- 1.587 -1.883 0.137 RESID 6 (N): 1.239 0.073 ----- -2.388 -0.923 -0.048 RESID 7 (T): 3.413 0.163 ----- -1.674 -0.233 0.127 RESID 8 (P): ----- -0.577 ----- ----- ----- ----- RESID 9 (W): -1.698 0.171 ----- -2.931 0.987 0.436 RESID 10 (S): -4.509 0.274 ----- -0.047 -0.976 -0.018 RESID 11 (S): -1.710 -0.069 ----- 1.107 1.025 0.150 RESID 12 (K): -4.518 -0.142 ----- 0.781 -0.351 -0.852 RESID 13 (A): -0.781 0.046 ----- 0.585 -0.172 0.281 RESID 14 (N): 1.852 -0.121 ----- 1.266 0.396 -0.089 RESID 15 (A): 3.265 0.317 ----- 0.986 1.106 0.742 RESID 16 (D): -2.109 0.153 ----- 0.016 2.236 0.727 RESID 17 (A): -1.825 0.203 ----- -0.158 -0.109 0.247 RESID 18 (F): 2.345 -0.235 ----- 0.524 0.402 1.221 RESID 19 (I): 0.745 0.120 ----- 1.742 0.892 0.970 RESID 20 (N): -2.404 -0.055 ----- 0.896 0.426 0.003 RESID 21 (S): 1.230 -0.031 ----- 1.259 -0.118 -0.269 RESID 22 (F): 0.795 -0.273 ----- -0.374 -0.801 0.743 RESID 23 (I): 0.367 -0.574 ----- 0.704 0.634 0.562 RESID 24 (S): -1.349 -0.031 ----- 0.458 -0.221 -0.274 RESID 25 (A): -0.098 0.029 ----- 0.735 -0.092 0.341 RESID 26 (A): -0.338 0.002 ----- 1.254 -1.707 0.628 RESID 27 (S): 4.467 -0.127 ----- 1.347 -0.462 0.138 RESID 28 (N): 0.303 -0.280 ----- 1.529 -0.277 -0.057 RESID 29 (T): -6.173 -0.236 ----- -0.083 1.452 -0.215 RESID 30 (G): -1.167 ----- ----- 1.484 ----- -0.399 RESID 31 (S): -0.109 -0.349 ----- 2.076 -0.240 -0.341 RESID 32 (F): -2.112 0.316 ----- -1.483 3.406 0.085 RESID 33 (S): 3.789 0.098 ----- -2.069 1.476 1.155 RESID 34 (Q): 1.493 -0.011 ----- -0.041 -0.585 0.289 RESID 35 (D): 1.188 -0.026 ----- 0.647 1.196 -0.170 RESID 36 (Q): -0.168 -0.172 ----- 1.005 0.919 -0.312 RESID 37 (M): -1.039 0.082 ----- -2.531 -2.913 0.353 RESID 38 (E): 2.110 -0.014 ----- -0.091 -0.109 0.406 RESID 39 (N): 1.737 0.027 ----- 0.233 -0.381 0.032 RESID 40 (M): 0.730 -0.494 ----- 1.013 1.512 0.603 RESID 41 (S): 0.615 ----- ----- 0.968 ----- -0.045 RESID 42 (L): 3.439 -0.686 ----- 2.417 ----- 0.313 RESID 43 (I): 3.687 -0.028 ----- -3.031 1.722 0.131 RESID 44 (G): -4.481 ----- ----- 1.869 ----- -0.122 RESID 45 (N): -2.501 -0.114 ----- 0.896 -0.886 -0.476 RESID 46 (T): 2.181 0.314 ----- -3.536 0.980 0.467 RESID 47 (L): -0.505 ----- ----- 4.814 0.761 -0.479 RESID 48 (M): 8.666 0.052 ----- 0.431 ----- 0.744 RESID 49 (A): ----- -0.116 ----- -1.966 1.221 -0.374 RESID 50 (A): 2.812 -0.189 ----- 0.384 -0.401 0.242 RESID 51 (M): 2.303 ----- ----- 0.412 -2.816 0.843 RESID 52 (D): 0.397 0.113 ----- -0.539 1.141 -0.138 RESID 53 (N): 0.003 0.076 ----- -0.532 0.638 0.101 RESID 54 (M): 2.480 -0.053 ----- 1.748 0.595 -0.318 RESID 55 (G): 4.034 ----- ----- 1.234 ----- 0.474 RESID 56 (G): 0.471 ----- ----- 0.535 ----- 0.032 RESID 57 (R): 2.162 -0.250 ----- 0.551 -1.288 -0.146 RESID 58 (I): 1.035 -0.405 ----- 3.169 -2.345 -0.111 RESID 59 (T): 2.505 -0.045 ----- 0.117 -1.497 -1.230 RESID 61 (S): ----- -0.203 ----- -0.049 ----- ----- RESID 62 (K): 2.442 ----- ----- 0.227 ----- -0.390 RESID 63 (L): -1.455 -0.097 ----- 0.662 -0.299 -0.587 RESID 64 (Q): -2.426 0.149 ----- -0.494 0.308 -0.344 RESID 65 (A): 0.250 -0.071 ----- 0.661 -0.680 -0.043 RESID 66 (L): ----- -0.424 ----- 0.330 -2.008 -0.038 RESID 67 (D): -0.401 0.220 ----- 1.235 0.296 -0.374 RESID 68 (M): -0.908 -0.313 ----- -1.639 ----- 0.481 RESID 69 (A): 1.329 -0.039 ----- 0.356 -0.354 0.908 RESID 70 (F): -1.220 -0.166 ----- 0.779 0.992 0.405 RESID 71 (A): -0.939 -0.297 ----- 0.229 1.693 1.227 RESID 72 (S): -3.797 -0.165 ----- 1.026 -0.506 0.625 RESID 73 (S): -1.006 -0.148 ----- 1.778 0.048 -1.047 RESID 74 (V): 2.401 -0.155 ----- 1.237 0.407 0.260 RESID 75 (A): -0.928 -0.048 ----- 0.310 0.059 0.437 RESID 76 (Q): 0.712 0.518 ----- -0.796 ----- 1.401 RESID 77 (I): ----- -0.091 ----- -0.340 0.261 -0.261 RESID 78 (A): 1.392 -0.240 ----- 1.176 -0.134 0.667 RESID 79 (A): -4.506 0.254 ----- -1.189 0.735 -0.566 RESID 80 (S): 2.900 -0.041 ----- 1.311 0.251 0.095 RESID 81 (Q): -1.732 0.034 ----- 1.016 0.539 0.251 RESID 82 (G): -6.160 ----- ----- 0.668 ----- -0.487 RESID 83 (G): -0.721 ----- ----- -1.028 ----- -0.377 RESID 84 (D): -0.274 -0.008 ----- -0.325 1.855 0.066 RESID 85 (L): 2.261 -0.147 ----- 1.025 -0.072 0.862 RESID 86 (G): 3.677 ----- ----- 0.609 ----- 0.421 RESID 87 (V): 1.899 0.003 ----- 0.995 0.187 0.406 RESID 88 (T): -0.507 -0.115 ----- -0.813 0.254 0.010 RESID 89 (T): -0.188 0.241 ----- 0.484 ----- 0.122 RESID 90 (N): 0.142 -0.106 ----- 0.469 -0.224 0.077 RESID 91 (A): -0.660 0.203 ----- 0.174 -0.380 -0.385 RESID 92 (I): -1.278 0.398 ----- -2.067 ----- -0.514 RESID 93 (A): -0.385 0.044 ----- 0.331 0.192 -0.080 RESID 94 (D): 2.273 0.086 ----- 0.493 -0.024 0.478 RESID 95 (A): 1.634 0.229 ----- 0.401 0.085 0.434 RESID 96 (L): 0.855 0.114 ----- 0.053 1.345 0.565 RESID 97 (T): 1.445 0.432 ----- 1.729 0.205 -0.211 RESID 98 (S): -2.107 -0.048 ----- 0.096 0.194 -0.465 RESID 99 (A): -1.740 0.436 ----- 0.815 0.849 0.395 RESID 100 (F): -0.767 0.009 ----- 2.051 0.632 0.795 RESID 101 (Y): 4.913 -0.434 ----- 3.020 0.113 1.686 RESID 102 (Q): -1.601 -0.172 ----- 0.043 0.539 -0.065 RESID 103 (T): -3.370 -0.051 ----- -1.329 0.351 -0.646 RESID 104 (T): -2.942 -0.024 ----- 0.187 -0.086 0.315 RESID 105 (G): -2.291 ----- ----- 0.346 ----- -0.077 RESID 106 (V): 0.326 -0.236 ----- 0.666 0.407 0.129 RESID 107 (V): 8.547 -0.116 ----- 1.116 4.578 0.477 RESID 108 (N): ----- ----- ----- 0.757 -0.532 ----- RESID 109 (S): -0.994 -0.004 ----- -0.780 -0.853 -0.232 RESID 110 (R): 1.435 -0.038 ----- 0.288 -0.616 -0.338 RESID 111 (F): 1.459 -0.204 ----- -0.307 -0.347 -0.019 RESID 112 (I): -2.966 -0.040 ----- 0.110 -0.088 -1.701 RESID 113 (S): 0.152 -0.098 ----- -0.079 0.048 -0.343 RESID 114 (E): 1.565 -0.078 ----- 0.619 -0.317 0.800 RESID 115 (I): -0.462 -0.019 ----- -0.419 -1.258 0.321 RESID 116 (R): -1.396 -0.111 ----- 0.774 0.355 -0.616 RESID 117 (S): 0.680 -0.156 ----- 0.287 -0.345 0.348 RESID 118 (L): 0.900 -0.186 ----- -0.138 0.316 0.667 RESID 119 (I): -0.164 -0.370 ----- 0.698 0.345 -0.429 RESID 120 (G): -2.284 ----- ----- 0.358 ----- 0.363 RESID 121 (M): -0.749 0.000 ----- 0.454 0.594 0.326 RESID 122 (F): 2.108 0.303 ----- -1.895 0.297 0.760 RESID 123 (A): 0.919 0.131 ----- -0.644 0.941 0.545 RESID 124 (Q): -0.908 0.174 ----- -1.254 0.348 0.059 RESID 125 (A): 0.741 0.207 ----- -1.088 0.452 0.468 RESID 126 (S): -0.755 0.214 ----- -1.870 0.663 -0.614 RESID 127 (A): 1.173 0.155 ----- -1.421 0.781 0.343 RESID 128 (N): 2.166 0.080 ----- -1.240 1.052 0.452 RESID 129 (D): 1.603 0.089 ----- -1.478 0.151 0.641 RESID 130 (V): 0.740 -0.050 ----- -0.766 -0.334 0.438 RESID 131 (Y): 9.758 -0.103 ----- 1.693 -0.670 0.696 RESID 132 (A): 1.930 -0.095 ----- 1.472 0.346 -0.623 RESID 133 (S): -4.638 0.226 ----- -1.658 0.442 -0.402 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 124 Average Difference: -0.300 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 133 Average Difference: 0.009 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 129 Average Difference: -0.246 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 110 Average Difference: -0.153 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 127 Average Difference: -0.130 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 107.127 1.023 RESID 3 (G): CA 45.500 45.500 45.113 0.387 RESID 3 (G): H 8.270 8.270 8.260 0.010 RESID 4 (Q): N 119.700 119.700 118.667 1.033 RESID 4 (Q): HA 4.210 4.210 4.534 -0.324 RESID 4 (Q): CA 55.900 55.900 54.378 1.522 RESID 4 (Q): CB 29.490 29.490 30.288 -0.798 RESID 4 (Q): H 8.140 8.140 7.882 0.258 RESID 5 (A): N 124.130 124.130 124.885 -0.755 RESID 5 (A): HA 4.170 4.170 4.269 -0.099 RESID 5 (A): CA 52.880 52.880 51.916 0.964 RESID 5 (A): CB 19.220 19.220 19.673 -0.453 RESID 5 (A): H 8.180 8.180 8.281 -0.101 RESID 6 (N): N 118.550 118.550 117.936 0.614 RESID 6 (N): HA 4.500 4.500 4.531 -0.031 RESID 6 (N): CA 52.600 52.600 54.395 -1.795 RESID 6 (N): CB 37.980 37.980 38.778 -0.798 RESID 6 (N): H 8.340 8.340 8.540 -0.200 RESID 7 (T): N 115.300 115.300 109.016 6.284 RESID 7 (T): HA 4.580 4.580 4.278 0.302 RESID 7 (T): CA 56.790 56.790 58.442 -1.652 RESID 7 (T): CB 69.250 69.250 69.038 0.212 RESID 7 (T): H 7.480 7.480 6.896 0.584 RESID 8 (P): HA 3.830 3.830 4.464 -0.634 RESID 9 (W): N 113.180 113.180 115.034 -1.854 RESID 9 (W): HA 4.810 4.810 4.650 0.160 RESID 9 (W): CA 52.900 52.900 56.236 -3.336 RESID 9 (W): CB 28.760 28.760 27.850 0.910 RESID 9 (W): H 7.190 7.190 6.994 0.196 RESID 10 (S): N 110.440 110.440 113.925 -3.485 RESID 10 (S): HA 4.710 4.710 4.441 0.269 RESID 10 (S): CA 59.760 59.760 59.120 0.640 RESID 10 (S): CB 63.220 63.220 64.337 -1.117 RESID 10 (S): H 7.200 7.200 7.187 0.013 RESID 11 (S): N 112.000 112.000 116.212 -4.212 RESID 11 (S): HA 4.520 4.520 4.601 -0.081 RESID 11 (S): CA 56.930 56.930 57.198 -0.268 RESID 11 (S): CB 65.850 65.850 66.092 -0.242 RESID 11 (S): H 7.460 7.460 7.401 0.059 RESID 12 (K): N 120.310 120.310 124.486 -4.176 RESID 12 (K): HA 3.940 3.940 4.100 -0.160 RESID 12 (K): CA 60.630 60.630 59.989 0.641 RESID 12 (K): CB 32.100 32.100 32.680 -0.580 RESID 12 (K): H 7.990 7.990 8.753 -0.763 RESID 13 (A): N 119.830 119.830 120.635 -0.805 RESID 13 (A): HA 4.160 4.160 4.467 -0.307 RESID 13 (A): CA 55.080 55.080 54.574 0.506 RESID 13 (A): CB 18.150 18.150 18.479 -0.329 RESID 13 (A): H 8.360 8.360 8.148 0.212 RESID 14 (N): N 119.060 119.060 116.847 2.213 RESID 14 (N): HA 4.360 4.360 4.484 -0.124 RESID 14 (N): CA 56.140 56.140 55.461 0.679 RESID 14 (N): CB 38.290 38.290 37.668 0.622 RESID 14 (N): H 7.960 7.960 8.279 -0.319 RESID 15 (A): N 125.510 125.510 122.433 3.077 RESID 15 (A): HA 4.340 4.340 3.955 0.385 RESID 15 (A): CA 55.870 55.870 55.297 0.573 RESID 15 (A): CB 19.550 19.550 18.770 0.780 RESID 15 (A): H 8.440 8.440 7.794 0.646 RESID 16 (D): N 118.080 118.080 119.082 -1.002 RESID 16 (D): HA 4.360 4.360 4.215 0.145 RESID 16 (D): CA 57.350 57.350 57.172 0.177 RESID 16 (D): CB 42.310 42.310 40.030 2.280 RESID 16 (D): H 8.390 8.390 7.778 0.612 RESID 17 (A): N 120.350 120.350 121.473 -1.123 RESID 17 (A): HA 4.110 4.110 3.961 0.149 RESID 17 (A): CA 55.100 55.100 55.082 0.018 RESID 17 (A): CB 18.280 18.280 18.545 -0.265 RESID 17 (A): H 7.650 7.650 7.432 0.218 RESID 18 (F): N 121.310 121.310 119.091 2.219 RESID 18 (F): HA 3.770 3.770 4.095 -0.325 RESID 18 (F): CA 62.180 62.180 61.602 0.578 RESID 18 (F): CB 39.620 39.620 39.502 0.118 RESID 18 (F): H 8.650 8.650 7.518 1.132 RESID 19 (I): N 119.770 119.770 118.808 0.962 RESID 19 (I): HA 3.460 3.460 3.296 0.164 RESID 19 (I): CA 65.010 65.010 62.873 2.137 RESID 19 (I): CB 37.210 37.210 36.276 0.934 RESID 19 (I): H 8.920 8.920 8.031 0.889 RESID 20 (N): N 116.910 116.910 119.999 -3.089 RESID 20 (N): HA 4.370 4.370 4.618 -0.248 RESID 20 (N): CA 57.100 57.100 56.151 0.949 RESID 20 (N): CB 38.330 38.330 37.940 0.390 RESID 20 (N): H 8.440 8.440 8.386 0.054 RESID 21 (S): N 117.000 117.000 115.670 1.330 RESID 21 (S): HA 4.120 4.120 4.196 -0.076 RESID 21 (S): CA 62.690 62.690 61.216 1.474 RESID 21 (S): CB 62.800 62.800 63.058 -0.258 RESID 21 (S): H 8.130 8.130 8.148 -0.018 RESID 22 (F): N 124.180 124.180 123.350 0.830 RESID 22 (F): HA 3.970 3.970 4.207 -0.237 RESID 22 (F): CA 60.920 60.920 61.731 -0.812 RESID 22 (F): CB 38.380 38.380 39.031 -0.651 RESID 22 (F): H 8.530 8.530 7.652 0.878 RESID 23 (I): N 120.160 120.160 120.505 -0.345 RESID 23 (I): HA 3.030 3.030 3.549 -0.519 RESID 23 (I): CA 64.560 64.560 65.569 -1.008 RESID 23 (I): CB 37.200 37.200 37.826 -0.626 RESID 23 (I): H 8.600 8.600 7.871 0.729 RESID 24 (S): N 114.900 114.900 115.190 -0.290 RESID 24 (S): HA 4.050 4.050 3.999 0.051 RESID 24 (S): CA 61.790 61.790 61.349 0.441 RESID 24 (S): CB 62.840 62.840 62.950 -0.110 RESID 24 (S): H 7.890 7.890 7.770 0.120 RESID 25 (A): N 123.190 123.190 123.724 -0.534 RESID 25 (A): HA 4.080 4.080 4.033 0.047 RESID 25 (A): CA 55.170 55.170 54.473 0.697 RESID 25 (A): CB 18.210 18.210 18.312 -0.102 RESID 25 (A): H 8.100 8.100 7.874 0.226 RESID 26 (A): N 122.040 122.040 121.765 0.275 RESID 26 (A): HA 4.100 4.100 4.178 -0.078 RESID 26 (A): CA 55.550 55.550 54.248 1.302 RESID 26 (A): CB 16.390 16.390 18.133 -1.743 RESID 26 (A): H 8.850 8.850 8.498 0.352 RESID 27 (S): N 116.720 116.720 113.020 3.700 RESID 27 (S): HA 4.160 4.160 4.343 -0.183 RESID 27 (S): CA 62.110 62.110 61.345 0.765 RESID 27 (S): CB 62.930 62.930 63.085 -0.155 RESID 27 (S): H 8.550 8.550 8.449 0.101 RESID 28 (N): N 117.810 117.810 116.241 1.569 RESID 28 (N): HA 4.590 4.590 4.906 -0.316 RESID 28 (N): CA 54.810 54.810 53.149 1.661 RESID 28 (N): CB 39.030 39.030 39.352 -0.322 RESID 28 (N): H 7.680 7.680 7.633 0.047 RESID 29 (T): N 109.080 109.080 115.373 -6.293 RESID 29 (T): HA 4.170 4.170 4.347 -0.177 RESID 29 (T): CA 64.530 64.530 64.896 -0.366 RESID 29 (T): CB 71.260 71.260 69.436 1.823 RESID 29 (T): H 7.570 7.570 7.668 -0.098 RESID 30 (G): N 108.750 108.750 109.010 -0.260 RESID 30 (G): CA 46.210 46.210 45.471 0.739 RESID 30 (G): H 7.550 7.550 7.907 -0.357 RESID 31 (S): N 114.870 114.870 114.630 0.240 RESID 31 (S): HA 4.120 4.120 4.449 -0.329 RESID 31 (S): CA 59.750 59.750 57.813 1.937 RESID 31 (S): CB 64.020 64.020 64.461 -0.441 RESID 31 (S): H 7.820 7.820 7.634 0.186 RESID 32 (F): N 117.840 117.840 119.406 -1.566 RESID 32 (F): HA 4.860 4.860 4.420 0.440 RESID 32 (F): CA 56.460 56.460 58.259 -1.799 RESID 32 (F): CB 41.230 41.230 37.572 3.658 RESID 32 (F): H 8.140 8.140 7.842 0.298 RESID 33 (S): N 120.050 120.050 118.564 1.486 RESID 33 (S): HA 4.470 4.470 4.402 0.068 RESID 33 (S): CA 56.880 56.880 58.602 -1.722 RESID 33 (S): CB 65.740 65.740 64.728 1.012 RESID 33 (S): H 9.410 9.410 8.324 1.086 RESID 34 (Q): N 121.440 121.440 121.457 -0.017 RESID 34 (Q): HA 3.980 3.980 3.926 0.054 RESID 34 (Q): CA 59.610 59.610 59.543 0.067 RESID 34 (Q): CB 28.160 28.160 28.276 -0.116 RESID 34 (Q): H 9.000 9.000 8.877 0.123 RESID 35 (D): N 118.150 118.150 117.791 0.359 RESID 35 (D): HA 4.370 4.370 4.355 0.015 RESID 35 (D): CA 57.470 57.470 57.283 0.187 RESID 35 (D): CB 41.150 41.150 40.456 0.694 RESID 35 (D): H 8.390 8.390 8.513 -0.123 RESID 36 (Q): N 118.280 118.280 117.997 0.283 RESID 36 (Q): HA 3.990 3.990 4.390 -0.400 RESID 36 (Q): CA 59.370 59.370 57.708 1.662 RESID 36 (Q): CB 29.930 29.930 28.663 1.267 RESID 36 (Q): H 7.690 7.690 7.467 0.223 RESID 37 (M): N 117.430 117.430 118.615 -1.185 RESID 37 (M): HA 4.260 4.260 4.017 0.243 RESID 37 (M): CA 56.600 56.600 59.160 -2.560 RESID 37 (M): CB 29.410 29.410 32.330 -2.920 RESID 37 (M): H 8.320 8.320 7.844 0.476 RESID 38 (E): N 122.270 122.270 120.259 2.011 RESID 38 (E): HA 3.990 3.990 3.976 0.014 RESID 38 (E): CA 59.610 59.610 59.469 0.141 RESID 38 (E): CB 29.090 29.090 29.445 -0.354 RESID 38 (E): H 8.480 8.480 7.833 0.647 RESID 39 (N): N 119.510 119.510 118.503 1.007 RESID 39 (N): HA 4.480 4.480 4.361 0.119 RESID 39 (N): CA 56.050 56.050 56.137 -0.087 RESID 39 (N): CB 37.780 37.780 38.414 -0.634 RESID 39 (N): H 7.910 7.910 7.629 0.281 RESID 40 (M): N 121.400 121.400 117.117 4.283 RESID 40 (M): HA 3.810 3.810 4.037 -0.227 RESID 40 (M): CA 59.960 59.960 59.255 0.705 RESID 40 (M): CB 34.010 34.010 32.623 1.387 RESID 40 (M): H 8.570 8.570 7.538 1.032 RESID 41 (S): N 115.230 115.230 114.013 1.217 RESID 41 (S): CA 61.850 61.850 60.618 1.232 RESID 41 (S): H 7.970 7.970 8.024 -0.054 RESID 42 (L): N 123.360 123.360 120.975 2.385 RESID 42 (L): HA 3.710 3.710 4.295 -0.585 RESID 42 (L): CA 58.180 58.180 56.439 1.741 RESID 42 (L): H 8.160 8.160 7.579 0.581 RESID 43 (I): N 120.360 120.360 116.938 3.422 RESID 43 (I): HA 4.170 4.170 4.193 -0.023 RESID 43 (I): CA 56.880 56.880 60.319 -3.439 RESID 43 (I): CB 42.050 42.050 40.288 1.762 RESID 43 (I): H 7.890 7.890 7.586 0.304 RESID 44 (G): N 108.000 108.000 113.996 -5.996 RESID 44 (G): CA 48.330 48.330 46.485 1.845 RESID 44 (G): H 8.620 8.620 8.717 -0.097 RESID 45 (N): N 119.280 119.280 122.596 -3.316 RESID 45 (N): HA 4.410 4.410 4.570 -0.160 RESID 45 (N): CA 56.450 56.450 55.504 0.946 RESID 45 (N): CB 37.470 37.470 38.510 -1.040 RESID 45 (N): H 8.220 8.220 8.326 -0.106 RESID 46 (T): N 117.950 117.950 116.235 1.715 RESID 46 (T): HA 4.350 4.350 4.069 0.281 RESID 46 (T): CA 62.540 62.540 66.455 -3.915 RESID 46 (T): CB 69.950 69.950 68.829 1.121 RESID 46 (T): H 8.030 8.030 8.145 -0.115 RESID 47 (L): N 122.190 122.190 121.139 1.051 RESID 47 (L): CA 62.620 62.620 57.596 5.024 RESID 47 (L): CB 41.990 41.990 41.537 0.453 RESID 47 (L): H 7.910 7.910 7.608 0.302 RESID 48 (M): N 124.700 124.700 118.039 6.661 RESID 48 (M): HA 4.120 4.120 4.069 0.051 RESID 48 (M): CA 59.230 59.230 58.564 0.666 RESID 48 (M): H 8.250 8.250 7.570 0.680 RESID 49 (A): HA 4.170 4.170 4.238 -0.068 RESID 49 (A): CA 52.590 52.590 54.532 -1.942 RESID 49 (A): CB 19.440 19.440 18.154 1.286 RESID 49 (A): H 7.580 7.580 7.752 -0.172 RESID 50 (A): N 123.320 123.320 121.376 1.944 RESID 50 (A): HA 4.140 4.140 4.065 0.075 RESID 50 (A): CA 54.850 54.850 54.636 0.214 RESID 50 (A): CB 18.140 18.140 18.279 -0.140 RESID 50 (A): H 7.860 7.860 7.759 0.101 RESID 51 (M): N 119.320 119.320 116.817 2.503 RESID 51 (M): CA 59.580 59.580 59.317 0.263 RESID 51 (M): CB 29.030 29.030 31.951 -2.921 RESID 51 (M): H 8.390 8.390 7.802 0.588 RESID 52 (D): N 119.990 119.990 119.751 0.239 RESID 52 (D): HA 4.460 4.460 4.410 0.050 RESID 52 (D): CA 56.660 56.660 57.009 -0.349 RESID 52 (D): CB 40.860 40.860 39.923 0.937 RESID 52 (D): H 7.860 7.860 7.831 0.029 RESID 53 (N): N 117.480 117.480 118.135 -0.655 RESID 53 (N): HA 4.620 4.620 4.582 0.038 RESID 53 (N): CA 54.400 54.400 54.971 -0.571 RESID 53 (N): CB 39.160 39.160 38.551 0.609 RESID 53 (N): H 7.850 7.850 8.094 -0.244 RESID 54 (M): N 118.520 118.520 115.748 2.772 RESID 54 (M): HA 4.250 4.250 4.274 -0.024 RESID 54 (M): CA 57.250 57.250 55.877 1.373 RESID 54 (M): CB 33.180 33.180 32.555 0.625 RESID 54 (M): H 7.780 7.780 7.789 -0.009 RESID 55 (G): N 107.550 107.550 103.900 3.650 RESID 55 (G): CA 46.270 46.270 45.049 1.221 RESID 55 (G): H 7.980 7.980 7.634 0.346 RESID 56 (G): N 107.940 107.940 107.460 0.480 RESID 56 (G): CA 45.440 45.440 44.935 0.505 RESID 56 (G): H 8.380 8.380 8.366 0.014 RESID 57 (R): N 121.290 121.290 119.287 2.003 RESID 57 (R): HA 4.420 4.420 4.679 -0.259 RESID 57 (R): CA 55.310 55.310 54.684 0.626 RESID 57 (R): CB 30.330 30.330 31.494 -1.164 RESID 57 (R): H 7.820 7.820 7.926 -0.106 RESID 58 (I): N 124.370 124.370 123.982 0.388 RESID 58 (I): HA 3.980 3.980 4.381 -0.401 RESID 58 (I): CA 62.090 62.090 59.178 2.912 RESID 58 (I): CB 37.880 37.880 40.334 -2.454 RESID 58 (I): H 8.340 8.340 8.543 -0.203 RESID 59 (T): N 116.580 116.580 116.300 0.280 RESID 59 (T): HA 4.770 4.770 4.869 -0.099 RESID 59 (T): CA 58.630 58.630 58.850 -0.220 RESID 59 (T): CB 69.270 69.270 70.252 -0.982 RESID 59 (T): H 6.790 6.790 8.022 -1.232 RESID 61 (S): HA 4.290 4.290 4.164 0.126 RESID 61 (S): CA 61.130 61.130 61.915 -0.785 RESID 62 (K): N 124.450 124.450 120.321 4.129 RESID 62 (K): CA 59.700 59.700 58.435 1.265 RESID 62 (K): H 7.580 7.580 7.836 -0.256 RESID 63 (L): N 118.100 118.100 121.276 -3.176 RESID 63 (L): HA 3.920 3.920 3.969 -0.049 RESID 63 (L): CA 58.270 58.270 57.745 0.525 RESID 63 (L): CB 41.220 41.220 41.841 -0.621 RESID 63 (L): H 7.830 7.830 8.513 -0.683 RESID 64 (Q): N 116.980 116.980 117.255 -0.275 RESID 64 (Q): HA 4.070 4.070 3.993 0.077 RESID 64 (Q): CA 58.850 58.850 58.880 -0.030 RESID 64 (Q): CB 28.710 28.710 28.360 0.350 RESID 64 (Q): H 7.840 7.840 8.908 -1.068 RESID 65 (A): N 121.530 121.530 121.137 0.393 RESID 65 (A): HA 4.040 4.040 4.104 -0.064 RESID 65 (A): CA 55.270 55.270 54.546 0.724 RESID 65 (A): CB 17.700 17.700 18.440 -0.740 RESID 65 (A): H 7.510 7.510 7.765 -0.255 RESID 66 (L): HA 3.600 3.600 4.051 -0.451 RESID 66 (L): CA 58.030 58.030 57.649 0.381 RESID 66 (L): CB 39.950 39.950 42.005 -2.055 RESID 66 (L): H 7.660 7.660 7.889 -0.229 RESID 67 (D): N 119.370 119.370 119.849 -0.479 RESID 67 (D): HA 4.410 4.410 4.167 0.243 RESID 67 (D): CA 58.340 58.340 57.132 1.208 RESID 67 (D): CB 40.740 40.740 40.144 0.596 RESID 67 (D): H 8.470 8.470 7.853 0.617 RESID 68 (M): N 116.880 116.880 117.549 -0.669 RESID 68 (M): HA 3.780 3.780 4.100 -0.320 RESID 68 (M): CA 57.890 57.890 59.195 -1.305 RESID 68 (M): H 7.980 7.980 7.340 0.640 RESID 69 (A): N 125.040 125.040 122.630 2.410 RESID 69 (A): HA 4.080 4.080 4.037 0.043 RESID 69 (A): CA 55.240 55.240 55.092 0.148 RESID 69 (A): CB 17.630 17.630 17.987 -0.357 RESID 69 (A): H 8.300 8.300 7.492 0.808 RESID 70 (F): N 118.720 118.720 119.063 -0.343 RESID 70 (F): HA 3.930 3.930 3.959 -0.029 RESID 70 (F): CA 62.040 62.040 61.702 0.338 RESID 70 (F): CB 39.820 39.820 38.928 0.892 RESID 70 (F): H 8.490 8.490 8.566 -0.076 RESID 71 (A): N 119.680 119.680 120.551 -0.871 RESID 71 (A): HA 3.590 3.590 3.903 -0.313 RESID 71 (A): CA 55.520 55.520 55.083 0.437 RESID 71 (A): CB 19.660 19.660 18.065 1.595 RESID 71 (A): H 8.970 8.970 7.710 1.260 RESID 72 (S): N 110.850 110.850 113.850 -3.000 RESID 72 (S): HA 4.050 4.050 4.216 -0.166 RESID 72 (S): CA 62.460 62.460 61.237 1.223 RESID 72 (S): CB 62.430 62.430 63.276 -0.846 RESID 72 (S): H 8.560 8.560 8.115 0.445 RESID 73 (S): N 117.780 117.780 117.744 0.036 RESID 73 (S): HA 4.100 4.100 4.077 0.023 RESID 73 (S): CA 62.770 62.770 62.127 0.643 RESID 73 (S): CB 62.980 62.980 63.072 -0.092 RESID 73 (S): H 7.390 7.390 8.416 -1.026 RESID 74 (V): N 120.390 120.390 118.274 2.116 RESID 74 (V): HA 3.380 3.380 3.453 -0.073 RESID 74 (V): CA 66.800 66.800 65.832 0.968 RESID 74 (V): CB 31.120 31.120 30.148 0.972 RESID 74 (V): H 7.980 7.980 7.814 0.166 RESID 75 (A): N 121.420 121.420 121.892 -0.472 RESID 75 (A): HA 3.850 3.850 3.982 -0.132 RESID 75 (A): CA 55.330 55.330 54.803 0.527 RESID 75 (A): CB 17.980 17.980 18.211 -0.231 RESID 75 (A): H 8.380 8.380 7.737 0.643 RESID 76 (Q): N 118.530 118.530 118.931 -0.401 RESID 76 (Q): HA 4.080 4.080 3.663 0.417 RESID 76 (Q): CA 57.910 57.910 58.493 -0.584 RESID 76 (Q): H 8.890 8.890 7.181 1.709 RESID 77 (I): HA 3.650 3.650 3.590 0.060 RESID 77 (I): CA 64.500 64.500 65.065 -0.565 RESID 77 (I): CB 38.410 38.410 37.856 0.554 RESID 77 (I): H 7.330 7.330 8.442 -1.112 RESID 78 (A): N 122.510 122.510 120.937 1.573 RESID 78 (A): HA 3.930 3.930 4.349 -0.419 RESID 78 (A): CA 55.190 55.190 54.617 0.573 RESID 78 (A): CB 18.680 18.680 18.711 -0.031 RESID 78 (A): H 8.530 8.530 7.644 0.886 RESID 79 (A): N 116.840 116.840 121.802 -4.962 RESID 79 (A): HA 4.240 4.240 4.015 0.225 RESID 79 (A): CA 53.550 53.550 54.656 -1.106 RESID 79 (A): CB 19.380 19.380 18.177 1.203 RESID 79 (A): H 8.040 8.040 8.444 -0.404 RESID 80 (S): N 113.080 113.080 112.440 0.640 RESID 80 (S): HA 4.210 4.210 4.145 0.065 RESID 80 (S): CA 60.780 60.780 60.108 0.672 RESID 80 (S): CB 63.880 63.880 63.157 0.723 RESID 80 (S): H 7.650 7.650 8.330 -0.680 RESID 81 (Q): N 119.980 119.980 119.405 0.575 RESID 81 (Q): HA 4.360 4.360 4.105 0.255 RESID 81 (Q): CA 56.080 56.080 57.736 -1.656 RESID 81 (Q): CB 29.520 29.520 29.115 0.405 RESID 81 (Q): H 7.730 7.730 8.001 -0.271 RESID 82 (G): N 107.940 107.940 106.416 1.524 RESID 82 (G): CA 45.470 45.470 44.997 0.473 RESID 82 (G): H 7.970 7.970 8.005 -0.035 RESID 83 (G): N 108.530 108.530 107.839 0.691 RESID 83 (G): CA 45.040 45.040 44.285 0.755 RESID 83 (G): H 8.220 8.220 7.975 0.245 RESID 84 (D): N 121.660 121.660 121.040 0.620 RESID 84 (D): HA 4.570 4.570 4.544 0.026 RESID 84 (D): CA 54.090 54.090 53.821 0.269 RESID 84 (D): CB 41.620 41.620 40.539 1.081 RESID 84 (D): H 8.350 8.350 8.313 0.037 RESID 85 (L): N 128.240 128.240 128.516 -0.276 RESID 85 (L): HA 4.150 4.150 4.124 0.026 RESID 85 (L): CA 56.950 56.950 56.216 0.734 RESID 85 (L): CB 42.000 42.000 42.035 -0.035 RESID 85 (L): H 8.730 8.730 8.205 0.525 RESID 86 (G): N 111.510 111.510 106.545 4.965 RESID 86 (G): CA 47.670 47.670 46.822 0.848 RESID 86 (G): H 8.690 8.690 8.043 0.647 RESID 87 (V): N 123.050 123.050 122.228 0.822 RESID 87 (V): HA 3.700 3.700 3.753 -0.053 RESID 87 (V): CA 66.180 66.180 64.444 1.736 RESID 87 (V): CB 32.020 32.020 31.871 0.149 RESID 87 (V): H 7.820 7.820 7.687 0.133 RESID 88 (T): N 116.520 116.520 115.298 1.222 RESID 88 (T): HA 3.680 3.680 3.832 -0.152 RESID 88 (T): CA 66.570 66.570 67.050 -0.480 RESID 88 (T): CB 68.640 68.640 67.942 0.698 RESID 88 (T): H 8.090 8.090 7.790 0.300 RESID 89 (T): N 117.190 117.190 117.251 -0.061 RESID 89 (T): HA 4.210 4.210 4.013 0.197 RESID 89 (T): CA 68.070 68.070 66.964 1.106 RESID 89 (T): H 8.520 8.520 7.601 0.919 RESID 90 (N): N 120.410 120.410 120.028 0.382 RESID 90 (N): HA 4.420 4.420 4.400 0.020 RESID 90 (N): CA 56.150 56.150 56.391 -0.241 RESID 90 (N): CB 37.880 37.880 37.998 -0.118 RESID 90 (N): H 7.810 7.810 7.916 -0.106 RESID 91 (A): N 123.150 123.150 124.286 -1.136 RESID 91 (A): HA 4.320 4.320 4.081 0.239 RESID 91 (A): CA 55.500 55.500 55.224 0.276 RESID 91 (A): CB 18.450 18.450 18.623 -0.173 RESID 91 (A): H 8.070 8.070 8.216 -0.147 RESID 92 (I): N 117.980 117.980 119.033 -1.053 RESID 92 (I): HA 3.940 3.940 3.684 0.256 RESID 92 (I): CA 63.520 63.520 65.550 -2.030 RESID 92 (I): H 8.260 8.260 8.685 -0.425 RESID 93 (A): N 122.650 122.650 122.616 0.034 RESID 93 (A): HA 4.070 4.070 3.964 0.106 RESID 93 (A): CA 56.080 56.080 55.698 0.382 RESID 93 (A): CB 18.240 18.240 18.039 0.201 RESID 93 (A): H 8.390 8.390 8.313 0.077 RESID 94 (D): N 122.060 122.060 119.453 2.607 RESID 94 (D): HA 4.400 4.400 4.334 0.066 RESID 94 (D): CA 57.790 57.790 56.882 0.908 RESID 94 (D): CB 40.140 40.140 40.456 -0.316 RESID 94 (D): H 8.840 8.840 7.953 0.887 RESID 95 (A): N 124.380 124.380 122.643 1.737 RESID 95 (A): HA 4.120 4.120 3.860 0.260 RESID 95 (A): CA 55.220 55.220 54.834 0.386 RESID 95 (A): CB 18.060 18.060 17.861 0.199 RESID 95 (A): H 8.410 8.410 7.850 0.560 RESID 96 (L): N 118.530 118.530 118.423 0.107 RESID 96 (L): HA 4.040 4.040 4.171 -0.131 RESID 96 (L): CA 58.020 58.020 58.539 -0.519 RESID 96 (L): CB 43.390 43.390 42.650 0.740 RESID 96 (L): H 8.870 8.870 8.324 0.546 RESID 97 (T): N 117.790 117.790 116.502 1.288 RESID 97 (T): HA 4.540 4.540 4.015 0.525 RESID 97 (T): CA 68.730 68.730 68.227 0.503 RESID 97 (T): CB 68.650 68.650 68.906 -0.256 RESID 97 (T): H 8.450 8.450 8.668 -0.218 RESID 98 (S): N 115.210 115.210 117.258 -2.048 RESID 98 (S): HA 4.240 4.240 4.235 0.005 RESID 98 (S): CA 61.890 61.890 61.358 0.532 RESID 98 (S): CB 63.040 63.040 63.137 -0.097 RESID 98 (S): H 7.900 7.900 8.481 -0.581 RESID 99 (A): N 123.150 123.150 124.469 -1.319 RESID 99 (A): HA 4.330 4.330 3.972 0.358 RESID 99 (A): CA 55.330 55.330 54.354 0.976 RESID 99 (A): CB 18.180 18.180 17.534 0.646 RESID 99 (A): H 8.050 8.050 7.548 0.502 RESID 100 (F): N 118.170 118.170 119.842 -1.672 RESID 100 (F): HA 4.210 4.210 4.356 -0.146 RESID 100 (F): CA 64.110 64.110 62.587 1.523 RESID 100 (F): CB 39.180 39.180 38.642 0.539 RESID 100 (F): H 8.630 8.630 8.128 0.502 RESID 101 (Y): N 120.660 120.660 115.817 4.843 RESID 101 (Y): HA 3.980 3.980 4.387 -0.407 RESID 101 (Y): CA 62.380 62.380 60.005 2.374 RESID 101 (Y): CB 37.680 37.680 37.744 -0.064 RESID 101 (Y): H 8.530 8.530 7.147 1.383 RESID 102 (Q): N 114.920 114.920 116.746 -1.826 RESID 102 (Q): HA 4.070 4.070 4.339 -0.269 RESID 102 (Q): CA 57.860 57.860 57.426 0.434 RESID 102 (Q): CB 29.720 29.720 29.307 0.413 RESID 102 (Q): H 8.340 8.340 8.007 0.333 RESID 103 (T): N 108.790 108.790 110.242 -1.452 RESID 103 (T): HA 4.380 4.380 4.494 -0.114 RESID 103 (T): CA 62.550 62.550 63.645 -1.095 RESID 103 (T): CB 70.160 70.160 70.140 0.020 RESID 103 (T): H 7.530 7.530 8.295 -0.765 RESID 104 (T): N 112.180 112.180 114.002 -1.822 RESID 104 (T): HA 4.430 4.430 4.540 -0.110 RESID 104 (T): CA 62.230 62.230 62.837 -0.607 RESID 104 (T): CB 70.560 70.560 71.467 -0.907 RESID 104 (T): H 8.550 8.550 8.146 0.404 RESID 105 (G): N 109.480 109.480 111.046 -1.566 RESID 105 (G): CA 45.500 45.500 45.305 0.195 RESID 105 (G): H 8.330 8.330 8.606 -0.276 RESID 106 (V): N 119.710 119.710 118.993 0.717 RESID 106 (V): HA 4.170 4.170 4.552 -0.382 RESID 106 (V): CA 60.880 60.880 60.167 0.713 RESID 106 (V): CB 35.010 35.010 35.140 -0.130 RESID 106 (V): H 7.690 7.690 7.869 -0.179 RESID 107 (V): N 125.410 125.410 117.160 8.250 RESID 107 (V): HA 4.000 4.000 4.162 -0.162 RESID 107 (V): CA 63.410 63.410 61.260 2.150 RESID 107 (V): CB 36.500 36.500 30.780 5.720 RESID 107 (V): H 8.480 8.480 8.153 0.327 RESID 108 (N): CA 56.390 56.390 55.448 0.942 RESID 108 (N): CB 37.720 37.720 38.154 -0.434 RESID 109 (S): N 114.880 114.880 114.857 0.023 RESID 109 (S): HA 4.060 4.060 4.182 -0.122 RESID 109 (S): CA 61.280 61.280 60.966 0.314 RESID 109 (S): CB 61.880 61.880 62.813 -0.933 RESID 109 (S): H 8.400 8.400 8.476 -0.076 RESID 110 (R): N 124.470 124.470 120.435 4.035 RESID 110 (R): HA 4.040 4.040 4.149 -0.109 RESID 110 (R): CA 59.190 59.190 58.793 0.397 RESID 110 (R): CB 29.410 29.410 29.723 -0.313 RESID 110 (R): H 7.580 7.580 7.453 0.127 RESID 111 (F): N 120.720 120.720 120.888 -0.168 RESID 111 (F): HA 4.220 4.220 4.431 -0.211 RESID 111 (F): CA 60.480 60.480 58.247 2.233 RESID 111 (F): CB 39.500 39.500 38.984 0.516 RESID 111 (F): H 7.470 7.470 7.602 -0.132 RESID 112 (I): N 116.540 116.540 118.851 -2.311 RESID 112 (I): HA 3.550 3.550 3.441 0.109 RESID 112 (I): CA 65.640 65.640 65.128 0.512 RESID 112 (I): CB 37.570 37.570 37.316 0.254 RESID 112 (I): H 7.480 7.480 8.760 -1.280 RESID 113 (S): N 115.790 115.790 115.471 0.319 RESID 113 (S): HA 3.980 3.980 4.069 -0.089 RESID 113 (S): CA 62.450 62.450 62.292 0.158 RESID 113 (S): CB 62.710 62.710 62.912 -0.202 RESID 113 (S): H 8.280 8.280 7.923 0.357 RESID 114 (E): N 122.580 122.580 122.011 0.569 RESID 114 (E): HA 3.980 3.980 4.181 -0.201 RESID 114 (E): CA 59.560 59.560 58.799 0.761 RESID 114 (E): CB 29.190 29.190 29.683 -0.493 RESID 114 (E): H 8.330 8.330 7.654 0.676 RESID 115 (I): N 120.010 120.010 120.512 -0.502 RESID 115 (I): HA 3.610 3.610 3.604 0.006 RESID 115 (I): CA 65.060 65.060 65.915 -0.855 RESID 115 (I): CB 36.510 36.510 37.597 -1.087 RESID 115 (I): H 7.810 7.810 7.846 -0.036 RESID 116 (R): N 119.620 119.620 119.441 0.179 RESID 116 (R): HA 3.730 3.730 3.923 -0.193 RESID 116 (R): CA 61.190 61.190 60.465 0.725 RESID 116 (R): CB 30.270 30.270 30.068 0.202 RESID 116 (R): H 8.350 8.350 8.213 0.137 RESID 117 (S): N 115.200 115.200 115.787 -0.587 RESID 117 (S): HA 4.140 4.140 4.199 -0.059 RESID 117 (S): CA 61.720 61.720 61.922 -0.202 RESID 117 (S): CB 62.690 62.690 62.861 -0.171 RESID 117 (S): H 7.980 7.980 7.695 0.285 RESID 118 (L): N 123.530 123.530 122.486 1.044 RESID 118 (L): HA 3.840 3.840 4.033 -0.193 RESID 118 (L): CA 58.050 58.050 57.807 0.243 RESID 118 (L): CB 42.470 42.470 41.928 0.542 RESID 118 (L): H 8.170 8.170 7.670 0.500 RESID 119 (I): N 119.100 119.100 119.270 -0.170 RESID 119 (I): HA 3.510 3.510 3.986 -0.476 RESID 119 (I): CA 66.640 66.640 65.724 0.916 RESID 119 (I): CB 38.010 38.010 37.569 0.440 RESID 119 (I): H 8.380 8.380 8.731 -0.351 RESID 120 (G): N 103.740 103.740 107.073 -3.333 RESID 120 (G): CA 47.380 47.380 47.083 0.297 RESID 120 (G): H 8.170 8.170 7.965 0.205 RESID 121 (M): N 120.940 120.940 121.633 -0.693 RESID 121 (M): HA 4.070 4.070 4.057 0.013 RESID 121 (M): CA 58.730 58.730 58.192 0.538 RESID 121 (M): CB 32.990 32.990 32.377 0.613 RESID 121 (M): H 7.690 7.690 7.308 0.382 RESID 122 (F): N 119.500 119.500 116.829 2.671 RESID 122 (F): HA 4.390 4.390 4.155 0.235 RESID 122 (F): CA 59.720 59.720 61.242 -1.522 RESID 122 (F): CB 38.260 38.260 38.004 0.256 RESID 122 (F): H 8.470 8.470 7.693 0.777 RESID 123 (A): N 122.250 122.250 120.636 1.614 RESID 123 (A): HA 4.200 4.200 4.099 0.101 RESID 123 (A): CA 54.340 54.340 54.730 -0.390 RESID 123 (A): CB 19.140 19.140 18.253 0.887 RESID 123 (A): H 8.360 8.360 7.672 0.688 RESID 124 (Q): N 117.120 117.120 117.869 -0.749 RESID 124 (Q): HA 4.150 4.150 4.000 0.150 RESID 124 (Q): CA 57.170 57.170 58.278 -1.107 RESID 124 (Q): CB 29.040 29.040 28.615 0.425 RESID 124 (Q): H 7.720 7.720 7.605 0.115 RESID 125 (A): N 122.810 122.810 120.933 1.877 RESID 125 (A): HA 4.210 4.210 4.130 0.080 RESID 125 (A): CA 53.650 53.650 54.756 -1.106 RESID 125 (A): CB 18.960 18.960 18.538 0.422 RESID 125 (A): H 7.890 7.890 7.513 0.377 RESID 126 (S): N 113.750 113.750 113.504 0.246 RESID 126 (S): HA 4.360 4.360 4.280 0.080 RESID 126 (S): CA 59.090 59.090 59.851 -0.761 RESID 126 (S): CB 63.850 63.850 63.014 0.836 RESID 126 (S): H 7.980 7.980 7.486 0.494 RESID 127 (A): N 124.960 124.960 124.879 0.081 RESID 127 (A): HA 4.240 4.240 4.043 0.197 RESID 127 (A): CA 53.170 53.170 54.545 -1.375 RESID 127 (A): CB 19.010 19.010 17.985 1.025 RESID 127 (A): H 7.960 7.960 7.507 0.453 RESID 128 (N): N 116.910 116.910 114.164 2.746 RESID 128 (N): HA 4.630 4.630 4.500 0.130 RESID 128 (N): CA 53.550 53.550 55.156 -1.606 RESID 128 (N): CB 39.180 39.180 38.504 0.676 RESID 128 (N): H 8.100 8.100 7.583 0.517 RESID 129 (D): N 120.680 120.680 119.748 0.932 RESID 129 (D): HA 4.530 4.530 4.525 0.005 RESID 129 (D): CA 54.700 54.700 56.359 -1.659 RESID 129 (D): CB 41.150 41.150 41.025 0.125 RESID 129 (D): H 8.110 8.110 7.829 0.281 RESID 130 (V): N 119.670 119.670 119.147 0.523 RESID 130 (V): HA 3.870 3.870 3.932 -0.062 RESID 130 (V): CA 63.170 63.170 63.584 -0.414 RESID 130 (V): CB 32.410 32.410 32.741 -0.331 RESID 130 (V): H 7.860 7.860 7.453 0.407 RESID 131 (Y): N 122.030 122.030 112.283 9.747 RESID 131 (Y): HA 4.470 4.470 4.551 -0.081 RESID 131 (Y): CA 58.090 58.090 56.419 1.671 RESID 131 (Y): CB 38.450 38.450 39.122 -0.672 RESID 131 (Y): H 8.040 8.040 7.252 0.788 RESID 132 (A): N 124.840 124.840 123.205 1.635 RESID 132 (A): HA 4.220 4.220 4.426 -0.206 RESID 132 (A): CA 52.840 52.840 51.690 1.150 RESID 132 (A): CB 19.240 19.240 18.763 0.477 RESID 132 (A): H 7.920 7.920 8.340 -0.420 RESID 133 (S): N 114.780 114.780 119.793 -5.013 RESID 133 (S): HA 4.340 4.340 4.400 -0.060 RESID 133 (S): CA 58.410 58.410 58.663 -0.253 RESID 133 (S): CB 64.040 64.040 63.828 0.212 RESID 133 (S): H 8.100 8.100 8.379 -0.279 N HA C CA CB H RESID 4 (Q): 1.033 -0.324 ----- 1.522 -0.798 0.258 RESID 5 (A): -0.755 -0.099 ----- 0.964 -0.453 -0.101 RESID 6 (N): 0.614 -0.031 ----- -1.795 -0.798 -0.200 RESID 7 (T): 6.284 0.302 ----- -1.652 0.212 0.584 RESID 8 (P): ----- -0.634 ----- ----- ----- ----- RESID 9 (W): -1.854 0.160 ----- -3.336 0.910 0.196 RESID 10 (S): -3.485 0.269 ----- 0.640 -1.117 0.013 RESID 11 (S): -4.212 -0.081 ----- -0.268 -0.242 0.059 RESID 12 (K): -4.176 -0.160 ----- 0.641 -0.580 -0.763 RESID 13 (A): -0.805 -0.307 ----- 0.506 -0.329 0.212 RESID 14 (N): 2.213 -0.124 ----- 0.679 0.622 -0.319 RESID 15 (A): 3.077 0.385 ----- 0.573 0.780 0.646 RESID 16 (D): -1.002 0.145 ----- 0.177 2.280 0.612 RESID 17 (A): -1.123 0.149 ----- 0.018 -0.265 0.218 RESID 18 (F): 2.219 -0.325 ----- 0.578 0.118 1.132 RESID 19 (I): 0.962 0.164 ----- 2.137 0.934 0.889 RESID 20 (N): -3.089 -0.248 ----- 0.949 0.390 0.054 RESID 21 (S): 1.330 -0.076 ----- 1.474 -0.258 -0.018 RESID 22 (F): 0.830 -0.237 ----- -0.812 -0.651 0.878 RESID 23 (I): -0.345 -0.519 ----- -1.008 -0.626 0.729 RESID 24 (S): -0.290 0.051 ----- 0.441 -0.110 0.120 RESID 25 (A): -0.534 0.047 ----- 0.697 -0.102 0.226 RESID 26 (A): 0.275 -0.078 ----- 1.302 -1.743 0.352 RESID 27 (S): 3.700 -0.183 ----- 0.765 -0.155 0.101 RESID 28 (N): 1.569 -0.316 ----- 1.661 -0.322 0.047 RESID 29 (T): -6.293 -0.177 ----- -0.366 1.823 -0.098 RESID 30 (G): -0.260 ----- ----- 0.739 ----- -0.357 RESID 31 (S): 0.240 -0.329 ----- 1.937 -0.441 0.186 RESID 32 (F): -1.566 0.440 ----- -1.799 3.658 0.298 RESID 33 (S): 1.486 0.068 ----- -1.722 1.012 1.086 RESID 34 (Q): -0.017 0.054 ----- 0.067 -0.116 0.123 RESID 35 (D): 0.359 0.015 ----- 0.187 0.694 -0.123 RESID 36 (Q): 0.283 -0.400 ----- 1.662 1.267 0.223 RESID 37 (M): -1.185 0.243 ----- -2.560 -2.920 0.476 RESID 38 (E): 2.011 0.014 ----- 0.141 -0.354 0.647 RESID 39 (N): 1.007 0.119 ----- -0.087 -0.634 0.281 RESID 40 (M): 4.283 -0.227 ----- 0.705 1.387 1.032 RESID 41 (S): 1.217 ----- ----- 1.232 ----- -0.054 RESID 42 (L): 2.385 -0.585 ----- 1.741 ----- 0.581 RESID 43 (I): 3.422 -0.023 ----- -3.439 1.762 0.304 RESID 44 (G): -5.996 ----- ----- 1.845 ----- -0.097 RESID 45 (N): -3.316 -0.160 ----- 0.946 -1.040 -0.106 RESID 46 (T): 1.715 0.281 ----- -3.915 1.121 -0.115 RESID 47 (L): 1.051 ----- ----- 5.024 0.453 0.302 RESID 48 (M): 6.661 0.051 ----- 0.666 ----- 0.680 RESID 49 (A): ----- -0.068 ----- -1.942 1.286 -0.172 RESID 50 (A): 1.944 0.075 ----- 0.214 -0.140 0.101 RESID 51 (M): 2.503 ----- ----- 0.263 -2.921 0.588 RESID 52 (D): 0.239 0.050 ----- -0.349 0.937 0.029 RESID 53 (N): -0.655 0.038 ----- -0.571 0.609 -0.244 RESID 54 (M): 2.772 -0.024 ----- 1.373 0.625 -0.009 RESID 55 (G): 3.650 ----- ----- 1.221 ----- 0.346 RESID 56 (G): 0.480 ----- ----- 0.505 ----- 0.014 RESID 57 (R): 2.003 -0.259 ----- 0.626 -1.164 -0.106 RESID 58 (I): 0.388 -0.401 ----- 2.912 -2.454 -0.203 RESID 59 (T): 0.280 -0.099 ----- -0.220 -0.982 -1.232 RESID 61 (S): ----- 0.126 ----- -0.785 ----- ----- RESID 62 (K): 4.129 ----- ----- 1.265 ----- -0.256 RESID 63 (L): -3.176 -0.049 ----- 0.525 -0.621 -0.683 RESID 64 (Q): -0.275 0.077 ----- -0.030 0.350 -1.068 RESID 65 (A): 0.393 -0.064 ----- 0.724 -0.740 -0.255 RESID 66 (L): ----- -0.451 ----- 0.381 -2.055 -0.229 RESID 67 (D): -0.479 0.243 ----- 1.208 0.596 0.617 RESID 68 (M): -0.669 -0.320 ----- -1.305 ----- 0.640 RESID 69 (A): 2.410 0.043 ----- 0.148 -0.357 0.808 RESID 70 (F): -0.343 -0.029 ----- 0.338 0.892 -0.076 RESID 71 (A): -0.871 -0.313 ----- 0.437 1.595 1.260 RESID 72 (S): -3.000 -0.166 ----- 1.223 -0.846 0.445 RESID 73 (S): 0.036 0.023 ----- 0.643 -0.092 -1.026 RESID 74 (V): 2.116 -0.073 ----- 0.968 0.972 0.166 RESID 75 (A): -0.472 -0.132 ----- 0.527 -0.231 0.643 RESID 76 (Q): -0.401 0.417 ----- -0.584 ----- 1.709 RESID 77 (I): ----- 0.060 ----- -0.565 0.554 -1.112 RESID 78 (A): 1.573 -0.419 ----- 0.573 -0.031 0.886 RESID 79 (A): -4.962 0.225 ----- -1.106 1.203 -0.404 RESID 80 (S): 0.640 0.065 ----- 0.672 0.723 -0.680 RESID 81 (Q): 0.575 0.255 ----- -1.656 0.405 -0.271 RESID 82 (G): 1.524 ----- ----- 0.473 ----- -0.035 RESID 83 (G): 0.691 ----- ----- 0.755 ----- 0.245 RESID 84 (D): 0.620 0.026 ----- 0.269 1.081 0.037 RESID 85 (L): -0.276 0.026 ----- 0.734 -0.035 0.525 RESID 86 (G): 4.965 ----- ----- 0.848 ----- 0.647 RESID 87 (V): 0.822 -0.053 ----- 1.736 0.149 0.133 RESID 88 (T): 1.222 -0.152 ----- -0.480 0.698 0.300 RESID 89 (T): -0.061 0.197 ----- 1.106 ----- 0.919 RESID 90 (N): 0.382 0.020 ----- -0.241 -0.118 -0.106 RESID 91 (A): -1.136 0.239 ----- 0.276 -0.173 -0.147 RESID 92 (I): -1.053 0.256 ----- -2.030 ----- -0.425 RESID 93 (A): 0.034 0.106 ----- 0.382 0.201 0.077 RESID 94 (D): 2.607 0.066 ----- 0.908 -0.316 0.887 RESID 95 (A): 1.737 0.260 ----- 0.386 0.199 0.560 RESID 96 (L): 0.107 -0.131 ----- -0.519 0.740 0.546 RESID 97 (T): 1.288 0.525 ----- 0.503 -0.256 -0.218 RESID 98 (S): -2.048 0.005 ----- 0.532 -0.097 -0.581 RESID 99 (A): -1.319 0.358 ----- 0.976 0.646 0.502 RESID 100 (F): -1.672 -0.146 ----- 1.523 0.539 0.502 RESID 101 (Y): 4.843 -0.407 ----- 2.374 -0.064 1.383 RESID 102 (Q): -1.826 -0.269 ----- 0.434 0.413 0.333 RESID 103 (T): -1.452 -0.114 ----- -1.095 0.020 -0.765 RESID 104 (T): -1.822 -0.110 ----- -0.607 -0.907 0.404 RESID 105 (G): -1.566 ----- ----- 0.195 ----- -0.276 RESID 106 (V): 0.717 -0.382 ----- 0.713 -0.130 -0.179 RESID 107 (V): 8.250 -0.162 ----- 2.150 5.720 0.327 RESID 108 (N): ----- ----- ----- 0.942 -0.434 ----- RESID 109 (S): 0.023 -0.122 ----- 0.314 -0.933 -0.076 RESID 110 (R): 4.035 -0.109 ----- 0.397 -0.313 0.127 RESID 111 (F): -0.168 -0.211 ----- 2.233 0.516 -0.132 RESID 112 (I): -2.311 0.109 ----- 0.512 0.254 -1.280 RESID 113 (S): 0.319 -0.089 ----- 0.158 -0.202 0.357 RESID 114 (E): 0.569 -0.201 ----- 0.761 -0.493 0.676 RESID 115 (I): -0.502 0.006 ----- -0.855 -1.087 -0.036 RESID 116 (R): 0.179 -0.193 ----- 0.725 0.202 0.137 RESID 117 (S): -0.587 -0.059 ----- -0.202 -0.171 0.285 RESID 118 (L): 1.044 -0.193 ----- 0.243 0.542 0.500 RESID 119 (I): -0.170 -0.476 ----- 0.916 0.440 -0.351 RESID 120 (G): -3.333 ----- ----- 0.297 ----- 0.205 RESID 121 (M): -0.693 0.013 ----- 0.538 0.613 0.382 RESID 122 (F): 2.671 0.235 ----- -1.522 0.256 0.777 RESID 123 (A): 1.614 0.101 ----- -0.390 0.887 0.688 RESID 124 (Q): -0.749 0.150 ----- -1.107 0.425 0.115 RESID 125 (A): 1.877 0.080 ----- -1.106 0.422 0.377 RESID 126 (S): 0.246 0.080 ----- -0.761 0.836 0.494 RESID 127 (A): 0.081 0.197 ----- -1.375 1.025 0.453 RESID 128 (N): 2.746 0.130 ----- -1.606 0.676 0.517 RESID 129 (D): 0.932 0.005 ----- -1.659 0.125 0.281 RESID 130 (V): 0.523 -0.062 ----- -0.414 -0.331 0.407 RESID 131 (Y): 9.747 -0.081 ----- 1.671 -0.672 0.788 RESID 132 (A): 1.635 -0.206 ----- 1.150 0.477 -0.420 RESID 133 (S): -5.013 -0.060 ----- -0.253 0.212 -0.279 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 124 Average Difference: -0.420 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 133 Average Difference: 0.019 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 129 Average Difference: -0.231 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 110 Average Difference: -0.137 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 127 Average Difference: -0.173 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 105.041 3.109 RESID 3 (G): CA 45.500 45.500 45.266 0.234 RESID 3 (G): H 8.270 8.270 8.260 0.010 RESID 4 (Q): N 119.700 119.700 119.054 0.646 RESID 4 (Q): HA 4.210 4.210 4.417 -0.207 RESID 4 (Q): CA 55.900 55.900 54.005 1.895 RESID 4 (Q): CB 29.490 29.490 32.096 -2.606 RESID 4 (Q): H 8.140 8.140 7.403 0.737 RESID 5 (A): N 124.130 124.130 123.380 0.750 RESID 5 (A): HA 4.170 4.170 4.095 0.075 RESID 5 (A): CA 52.880 52.880 52.360 0.520 RESID 5 (A): CB 19.220 19.220 19.411 -0.191 RESID 5 (A): H 8.180 8.180 8.091 0.089 RESID 6 (N): N 118.550 118.550 116.920 1.630 RESID 6 (N): HA 4.500 4.500 4.382 0.118 RESID 6 (N): CA 52.600 52.600 55.069 -2.469 RESID 6 (N): CB 37.980 37.980 38.633 -0.653 RESID 6 (N): H 8.340 8.340 8.556 -0.216 RESID 7 (T): N 115.300 115.300 108.309 6.991 RESID 7 (T): HA 4.580 4.580 4.329 0.251 RESID 7 (T): CA 56.790 56.790 57.911 -1.121 RESID 7 (T): CB 69.250 69.250 70.148 -0.898 RESID 7 (T): H 7.480 7.480 6.967 0.513 RESID 8 (P): HA 3.830 3.830 4.161 -0.331 RESID 9 (W): N 113.180 113.180 112.199 0.981 RESID 9 (W): HA 4.810 4.810 4.525 0.285 RESID 9 (W): CA 52.900 52.900 56.401 -3.501 RESID 9 (W): CB 28.760 28.760 27.917 0.843 RESID 9 (W): H 7.190 7.190 6.653 0.537 RESID 10 (S): N 110.440 110.440 114.616 -4.176 RESID 10 (S): HA 4.710 4.710 4.440 0.270 RESID 10 (S): CA 59.760 59.760 59.872 -0.112 RESID 10 (S): CB 63.220 63.220 64.177 -0.957 RESID 10 (S): H 7.200 7.200 7.076 0.124 RESID 11 (S): N 112.000 112.000 114.542 -2.542 RESID 11 (S): HA 4.520 4.520 4.599 -0.079 RESID 11 (S): CA 56.930 56.930 56.433 0.497 RESID 11 (S): CB 65.850 65.850 64.981 0.869 RESID 11 (S): H 7.460 7.460 7.354 0.106 RESID 12 (K): N 120.310 120.310 126.382 -6.072 RESID 12 (K): HA 3.940 3.940 4.022 -0.082 RESID 12 (K): CA 60.630 60.630 60.141 0.489 RESID 12 (K): CB 32.100 32.100 32.357 -0.257 RESID 12 (K): H 7.990 7.990 8.914 -0.924 RESID 13 (A): N 119.830 119.830 121.600 -1.770 RESID 13 (A): HA 4.160 4.160 3.869 0.291 RESID 13 (A): CA 55.080 55.080 55.407 -0.327 RESID 13 (A): CB 18.150 18.150 18.275 -0.125 RESID 13 (A): H 8.360 8.360 8.548 -0.188 RESID 14 (N): N 119.060 119.060 117.845 1.215 RESID 14 (N): HA 4.360 4.360 4.441 -0.081 RESID 14 (N): CA 56.140 56.140 55.867 0.273 RESID 14 (N): CB 38.290 38.290 38.178 0.112 RESID 14 (N): H 7.960 7.960 8.013 -0.053 RESID 15 (A): N 125.510 125.510 123.987 1.523 RESID 15 (A): HA 4.340 4.340 3.817 0.523 RESID 15 (A): CA 55.870 55.870 55.205 0.665 RESID 15 (A): CB 19.550 19.550 18.381 1.169 RESID 15 (A): H 8.440 8.440 8.607 -0.167 RESID 16 (D): N 118.080 118.080 119.461 -1.381 RESID 16 (D): HA 4.360 4.360 4.248 0.112 RESID 16 (D): CA 57.350 57.350 57.316 0.034 RESID 16 (D): CB 42.310 42.310 40.309 2.001 RESID 16 (D): H 8.390 8.390 8.639 -0.249 RESID 17 (A): N 120.350 120.350 122.036 -1.686 RESID 17 (A): HA 4.110 4.110 3.972 0.138 RESID 17 (A): CA 55.100 55.100 55.181 -0.081 RESID 17 (A): CB 18.280 18.280 18.563 -0.283 RESID 17 (A): H 7.650 7.650 7.655 -0.005 RESID 18 (F): N 121.310 121.310 119.419 1.891 RESID 18 (F): HA 3.770 3.770 4.016 -0.246 RESID 18 (F): CA 62.180 62.180 61.553 0.626 RESID 18 (F): CB 39.620 39.620 39.221 0.399 RESID 18 (F): H 8.650 8.650 7.894 0.756 RESID 19 (I): N 119.770 119.770 118.526 1.244 RESID 19 (I): HA 3.460 3.460 3.209 0.251 RESID 19 (I): CA 65.010 65.010 62.837 2.173 RESID 19 (I): CB 37.210 37.210 36.242 0.968 RESID 19 (I): H 8.920 8.920 8.254 0.666 RESID 20 (N): N 116.910 116.910 119.681 -2.771 RESID 20 (N): HA 4.370 4.370 4.451 -0.081 RESID 20 (N): CA 57.100 57.100 56.315 0.785 RESID 20 (N): CB 38.330 38.330 37.914 0.416 RESID 20 (N): H 8.440 8.440 7.994 0.446 RESID 21 (S): N 117.000 117.000 115.960 1.040 RESID 21 (S): HA 4.120 4.120 4.126 -0.006 RESID 21 (S): CA 62.690 62.690 61.309 1.381 RESID 21 (S): CB 62.800 62.800 63.054 -0.254 RESID 21 (S): H 8.130 8.130 8.153 -0.023 RESID 22 (F): N 124.180 124.180 122.743 1.437 RESID 22 (F): HA 3.970 3.970 4.280 -0.310 RESID 22 (F): CA 60.920 60.920 61.436 -0.516 RESID 22 (F): CB 38.380 38.380 39.090 -0.710 RESID 22 (F): H 8.530 8.530 7.540 0.990 RESID 23 (I): N 120.160 120.160 120.532 -0.372 RESID 23 (I): HA 3.030 3.030 3.558 -0.528 RESID 23 (I): CA 64.560 64.560 65.595 -1.035 RESID 23 (I): CB 37.200 37.200 37.830 -0.630 RESID 23 (I): H 8.600 8.600 7.832 0.768 RESID 24 (S): N 114.900 114.900 115.133 -0.233 RESID 24 (S): HA 4.050 4.050 4.031 0.019 RESID 24 (S): CA 61.790 61.790 61.720 0.070 RESID 24 (S): CB 62.840 62.840 62.842 -0.002 RESID 24 (S): H 7.890 7.890 7.782 0.108 RESID 25 (A): N 123.190 123.190 123.519 -0.329 RESID 25 (A): HA 4.080 4.080 4.027 0.053 RESID 25 (A): CA 55.170 55.170 54.446 0.724 RESID 25 (A): CB 18.210 18.210 18.302 -0.092 RESID 25 (A): H 8.100 8.100 7.708 0.392 RESID 26 (A): N 122.040 122.040 121.314 0.726 RESID 26 (A): HA 4.100 4.100 4.209 -0.109 RESID 26 (A): CA 55.550 55.550 54.158 1.392 RESID 26 (A): CB 16.390 16.390 18.116 -1.726 RESID 26 (A): H 8.850 8.850 8.401 0.449 RESID 27 (S): N 116.720 116.720 112.967 3.753 RESID 27 (S): HA 4.160 4.160 4.305 -0.145 RESID 27 (S): CA 62.110 62.110 61.606 0.504 RESID 27 (S): CB 62.930 62.930 63.273 -0.343 RESID 27 (S): H 8.550 8.550 8.348 0.202 RESID 28 (N): N 117.810 117.810 115.780 2.030 RESID 28 (N): HA 4.590 4.590 4.909 -0.319 RESID 28 (N): CA 54.810 54.810 53.112 1.698 RESID 28 (N): CB 39.030 39.030 39.359 -0.329 RESID 28 (N): H 7.680 7.680 7.607 0.073 RESID 29 (T): N 109.080 109.080 115.762 -6.682 RESID 29 (T): HA 4.170 4.170 4.325 -0.155 RESID 29 (T): CA 64.530 64.530 65.133 -0.603 RESID 29 (T): CB 71.260 71.260 69.467 1.793 RESID 29 (T): H 7.570 7.570 7.709 -0.139 RESID 30 (G): N 108.750 108.750 108.901 -0.151 RESID 30 (G): CA 46.210 46.210 45.533 0.677 RESID 30 (G): H 7.550 7.550 8.147 -0.597 RESID 31 (S): N 114.870 114.870 114.357 0.513 RESID 31 (S): HA 4.120 4.120 4.456 -0.336 RESID 31 (S): CA 59.750 59.750 57.725 2.025 RESID 31 (S): CB 64.020 64.020 63.815 0.205 RESID 31 (S): H 7.820 7.820 7.713 0.106 RESID 32 (F): N 117.840 117.840 120.732 -2.892 RESID 32 (F): HA 4.860 4.860 4.245 0.615 RESID 32 (F): CA 56.460 56.460 58.154 -1.694 RESID 32 (F): CB 41.230 41.230 38.519 2.711 RESID 32 (F): H 8.140 8.140 8.025 0.115 RESID 33 (S): N 120.050 120.050 117.575 2.475 RESID 33 (S): HA 4.470 4.470 4.393 0.077 RESID 33 (S): CA 56.880 56.880 58.523 -1.643 RESID 33 (S): CB 65.740 65.740 64.002 1.738 RESID 33 (S): H 9.410 9.410 8.147 1.263 RESID 34 (Q): N 121.440 121.440 122.088 -0.648 RESID 34 (Q): HA 3.980 3.980 3.981 -0.001 RESID 34 (Q): CA 59.610 59.610 59.608 0.002 RESID 34 (Q): CB 28.160 28.160 28.537 -0.377 RESID 34 (Q): H 9.000 9.000 9.000 0.000 RESID 35 (D): N 118.150 118.150 117.595 0.555 RESID 35 (D): HA 4.370 4.370 4.424 -0.054 RESID 35 (D): CA 57.470 57.470 57.368 0.102 RESID 35 (D): CB 41.150 41.150 39.955 1.195 RESID 35 (D): H 8.390 8.390 8.695 -0.305 RESID 36 (Q): N 118.280 118.280 118.439 -0.159 RESID 36 (Q): HA 3.990 3.990 4.203 -0.213 RESID 36 (Q): CA 59.370 59.370 57.815 1.555 RESID 36 (Q): CB 29.930 29.930 28.667 1.263 RESID 36 (Q): H 7.690 7.690 7.868 -0.178 RESID 37 (M): N 117.430 117.430 118.810 -1.380 RESID 37 (M): HA 4.260 4.260 4.015 0.245 RESID 37 (M): CA 56.600 56.600 59.208 -2.608 RESID 37 (M): CB 29.410 29.410 32.329 -2.919 RESID 37 (M): H 8.320 8.320 8.171 0.149 RESID 38 (E): N 122.270 122.270 120.273 1.997 RESID 38 (E): HA 3.990 3.990 3.886 0.104 RESID 38 (E): CA 59.610 59.610 59.482 0.128 RESID 38 (E): CB 29.090 29.090 29.572 -0.482 RESID 38 (E): H 8.480 8.480 7.764 0.716 RESID 39 (N): N 119.510 119.510 118.153 1.357 RESID 39 (N): HA 4.480 4.480 4.441 0.039 RESID 39 (N): CA 56.050 56.050 55.695 0.355 RESID 39 (N): CB 37.780 37.780 38.272 -0.492 RESID 39 (N): H 7.910 7.910 7.549 0.361 RESID 40 (M): N 121.400 121.400 116.926 4.474 RESID 40 (M): HA 3.810 3.810 4.078 -0.268 RESID 40 (M): CA 59.960 59.960 59.341 0.619 RESID 40 (M): CB 34.010 34.010 32.345 1.665 RESID 40 (M): H 8.570 8.570 7.503 1.067 RESID 41 (S): N 115.230 115.230 113.563 1.667 RESID 41 (S): CA 61.850 61.850 60.924 0.926 RESID 41 (S): H 7.970 7.970 7.794 0.176 RESID 42 (L): N 123.360 123.360 119.263 4.097 RESID 42 (L): HA 3.710 3.710 4.289 -0.579 RESID 42 (L): CA 58.180 58.180 55.409 2.771 RESID 42 (L): H 8.160 8.160 7.462 0.698 RESID 43 (I): N 120.360 120.360 116.105 4.255 RESID 43 (I): HA 4.170 4.170 4.218 -0.048 RESID 43 (I): CA 56.880 56.880 60.185 -3.305 RESID 43 (I): CB 42.050 42.050 40.430 1.620 RESID 43 (I): H 7.890 7.890 7.723 0.167 RESID 44 (G): N 108.000 108.000 112.198 -4.198 RESID 44 (G): CA 48.330 48.330 46.757 1.573 RESID 44 (G): H 8.620 8.620 8.646 -0.026 RESID 45 (N): N 119.280 119.280 122.525 -3.245 RESID 45 (N): HA 4.410 4.410 4.553 -0.143 RESID 45 (N): CA 56.450 56.450 55.587 0.863 RESID 45 (N): CB 37.470 37.470 38.343 -0.873 RESID 45 (N): H 8.220 8.220 8.261 -0.041 RESID 46 (T): N 117.950 117.950 115.673 2.277 RESID 46 (T): HA 4.350 4.350 4.048 0.302 RESID 46 (T): CA 62.540 62.540 66.067 -3.527 RESID 46 (T): CB 69.950 69.950 68.612 1.338 RESID 46 (T): H 8.030 8.030 8.264 -0.234 RESID 47 (L): N 122.190 122.190 121.313 0.877 RESID 47 (L): CA 62.620 62.620 57.694 4.926 RESID 47 (L): CB 41.990 41.990 41.486 0.504 RESID 47 (L): H 7.910 7.910 7.503 0.407 RESID 48 (M): N 124.700 124.700 116.484 8.216 RESID 48 (M): HA 4.120 4.120 4.122 -0.002 RESID 48 (M): CA 59.230 59.230 58.712 0.518 RESID 48 (M): H 8.250 8.250 7.583 0.667 RESID 49 (A): HA 4.170 4.170 4.091 0.079 RESID 49 (A): CA 52.590 52.590 54.541 -1.951 RESID 49 (A): CB 19.440 19.440 18.126 1.314 RESID 49 (A): H 7.580 7.580 7.676 -0.096 RESID 50 (A): N 123.320 123.320 121.393 1.927 RESID 50 (A): HA 4.140 4.140 4.342 -0.202 RESID 50 (A): CA 54.850 54.850 54.403 0.447 RESID 50 (A): CB 18.140 18.140 18.381 -0.241 RESID 50 (A): H 7.860 7.860 7.915 -0.055 RESID 51 (M): N 119.320 119.320 117.458 1.862 RESID 51 (M): CA 59.580 59.580 59.294 0.286 RESID 51 (M): CB 29.030 29.030 31.992 -2.962 RESID 51 (M): H 8.390 8.390 7.743 0.647 RESID 52 (D): N 119.990 119.990 120.498 -0.508 RESID 52 (D): HA 4.460 4.460 4.415 0.045 RESID 52 (D): CA 56.660 56.660 57.023 -0.363 RESID 52 (D): CB 40.860 40.860 39.795 1.065 RESID 52 (D): H 7.860 7.860 8.013 -0.153 RESID 53 (N): N 117.480 117.480 118.066 -0.586 RESID 53 (N): HA 4.620 4.620 4.547 0.073 RESID 53 (N): CA 54.400 54.400 54.961 -0.561 RESID 53 (N): CB 39.160 39.160 38.513 0.647 RESID 53 (N): H 7.850 7.850 8.144 -0.294 RESID 54 (M): N 118.520 118.520 115.873 2.647 RESID 54 (M): HA 4.250 4.250 4.273 -0.023 RESID 54 (M): CA 57.250 57.250 56.328 0.923 RESID 54 (M): CB 33.180 33.180 31.992 1.188 RESID 54 (M): H 7.780 7.780 7.968 -0.188 RESID 55 (G): N 107.550 107.550 104.385 3.165 RESID 55 (G): CA 46.270 46.270 45.179 1.091 RESID 55 (G): H 7.980 7.980 7.652 0.328 RESID 56 (G): N 107.940 107.940 107.145 0.795 RESID 56 (G): CA 45.440 45.440 44.937 0.503 RESID 56 (G): H 8.380 8.380 8.516 -0.136 RESID 57 (R): N 121.290 121.290 118.952 2.338 RESID 57 (R): HA 4.420 4.420 4.673 -0.253 RESID 57 (R): CA 55.310 55.310 54.769 0.541 RESID 57 (R): CB 30.330 30.330 31.570 -1.240 RESID 57 (R): H 7.820 7.820 7.867 -0.047 RESID 58 (I): N 124.370 124.370 123.938 0.432 RESID 58 (I): HA 3.980 3.980 4.420 -0.440 RESID 58 (I): CA 62.090 62.090 59.446 2.644 RESID 58 (I): CB 37.880 37.880 39.820 -1.940 RESID 58 (I): H 8.340 8.340 8.381 -0.041 RESID 59 (T): N 116.580 116.580 116.447 0.133 RESID 59 (T): HA 4.770 4.770 4.835 -0.065 RESID 59 (T): CA 58.630 58.630 59.178 -0.548 RESID 59 (T): CB 69.270 69.270 71.043 -1.773 RESID 59 (T): H 6.790 6.790 7.895 -1.105 RESID 61 (S): HA 4.290 4.290 4.268 0.022 RESID 61 (S): CA 61.130 61.130 61.943 -0.813 RESID 62 (K): N 124.450 124.450 121.716 2.734 RESID 62 (K): CA 59.700 59.700 59.278 0.423 RESID 62 (K): H 7.580 7.580 7.677 -0.097 RESID 63 (L): N 118.100 118.100 120.850 -2.750 RESID 63 (L): HA 3.920 3.920 3.978 -0.058 RESID 63 (L): CA 58.270 58.270 57.955 0.316 RESID 63 (L): CB 41.220 41.220 42.031 -0.811 RESID 63 (L): H 7.830 7.830 8.659 -0.829 RESID 64 (Q): N 116.980 116.980 119.527 -2.547 RESID 64 (Q): HA 4.070 4.070 4.032 0.038 RESID 64 (Q): CA 58.850 58.850 59.255 -0.405 RESID 64 (Q): CB 28.710 28.710 28.094 0.616 RESID 64 (Q): H 7.840 7.840 8.784 -0.944 RESID 65 (A): N 121.530 121.530 119.970 1.560 RESID 65 (A): HA 4.040 4.040 4.142 -0.102 RESID 65 (A): CA 55.270 55.270 54.543 0.727 RESID 65 (A): CB 17.700 17.700 18.197 -0.497 RESID 65 (A): H 7.510 7.510 7.386 0.124 RESID 66 (L): HA 3.600 3.600 4.059 -0.459 RESID 66 (L): CA 58.030 58.030 58.010 0.020 RESID 66 (L): CB 39.950 39.950 42.133 -2.183 RESID 66 (L): H 7.660 7.660 7.768 -0.108 RESID 67 (D): N 119.370 119.370 119.802 -0.432 RESID 67 (D): HA 4.410 4.410 4.251 0.159 RESID 67 (D): CA 58.340 58.340 57.235 1.105 RESID 67 (D): CB 40.740 40.740 40.638 0.102 RESID 67 (D): H 8.470 8.470 8.829 -0.359 RESID 68 (M): N 116.880 116.880 117.633 -0.753 RESID 68 (M): HA 3.780 3.780 4.057 -0.277 RESID 68 (M): CA 57.890 57.890 59.530 -1.640 RESID 68 (M): H 7.980 7.980 7.609 0.371 RESID 69 (A): N 125.040 125.040 122.880 2.160 RESID 69 (A): HA 4.080 4.080 4.079 0.001 RESID 69 (A): CA 55.240 55.240 54.836 0.404 RESID 69 (A): CB 17.630 17.630 17.919 -0.289 RESID 69 (A): H 8.300 8.300 7.580 0.720 RESID 70 (F): N 118.720 118.720 118.992 -0.272 RESID 70 (F): HA 3.930 3.930 4.097 -0.167 RESID 70 (F): CA 62.040 62.040 60.992 1.048 RESID 70 (F): CB 39.820 39.820 38.970 0.850 RESID 70 (F): H 8.490 8.490 7.948 0.542 RESID 71 (A): N 119.680 119.680 120.530 -0.850 RESID 71 (A): HA 3.590 3.590 3.956 -0.366 RESID 71 (A): CA 55.520 55.520 55.184 0.336 RESID 71 (A): CB 19.660 19.660 17.952 1.708 RESID 71 (A): H 8.970 8.970 7.948 1.022 RESID 72 (S): N 110.850 110.850 114.499 -3.649 RESID 72 (S): HA 4.050 4.050 4.164 -0.114 RESID 72 (S): CA 62.460 62.460 62.123 0.337 RESID 72 (S): CB 62.430 62.430 62.876 -0.446 RESID 72 (S): H 8.560 8.560 7.717 0.843 RESID 73 (S): N 117.780 117.780 118.316 -0.536 RESID 73 (S): HA 4.100 4.100 4.131 -0.031 RESID 73 (S): CA 62.770 62.770 61.330 1.440 RESID 73 (S): CB 62.980 62.980 62.910 0.070 RESID 73 (S): H 7.390 7.390 7.575 -0.185 RESID 74 (V): N 120.390 120.390 119.424 0.966 RESID 74 (V): HA 3.380 3.380 3.654 -0.274 RESID 74 (V): CA 66.800 66.800 65.358 1.442 RESID 74 (V): CB 31.120 31.120 30.189 0.931 RESID 74 (V): H 7.980 7.980 7.350 0.630 RESID 75 (A): N 121.420 121.420 123.229 -1.809 RESID 75 (A): HA 3.850 3.850 3.940 -0.090 RESID 75 (A): CA 55.330 55.330 54.792 0.538 RESID 75 (A): CB 17.980 17.980 18.475 -0.495 RESID 75 (A): H 8.380 8.380 7.621 0.759 RESID 76 (Q): N 118.530 118.530 118.482 0.048 RESID 76 (Q): HA 4.080 4.080 3.628 0.452 RESID 76 (Q): CA 57.910 57.910 58.951 -1.041 RESID 76 (Q): H 8.890 8.890 7.671 1.219 RESID 77 (I): HA 3.650 3.650 3.680 -0.030 RESID 77 (I): CA 64.500 64.500 64.993 -0.493 RESID 77 (I): CB 38.410 38.410 37.884 0.526 RESID 77 (I): H 7.330 7.330 8.482 -1.152 RESID 78 (A): N 122.510 122.510 121.413 1.097 RESID 78 (A): HA 3.930 3.930 4.372 -0.442 RESID 78 (A): CA 55.190 55.190 54.795 0.395 RESID 78 (A): CB 18.680 18.680 18.467 0.213 RESID 78 (A): H 8.530 8.530 7.727 0.803 RESID 79 (A): N 116.840 116.840 122.101 -5.261 RESID 79 (A): HA 4.240 4.240 4.017 0.223 RESID 79 (A): CA 53.550 53.550 54.685 -1.135 RESID 79 (A): CB 19.380 19.380 18.509 0.871 RESID 79 (A): H 8.040 8.040 8.671 -0.631 RESID 80 (S): N 113.080 113.080 112.496 0.584 RESID 80 (S): HA 4.210 4.210 4.125 0.085 RESID 80 (S): CA 60.780 60.780 60.485 0.295 RESID 80 (S): CB 63.880 63.880 63.031 0.849 RESID 80 (S): H 7.650 7.650 8.394 -0.744 RESID 81 (Q): N 119.980 119.980 120.916 -0.936 RESID 81 (Q): HA 4.360 4.360 4.034 0.326 RESID 81 (Q): CA 56.080 56.080 57.616 -1.536 RESID 81 (Q): CB 29.520 29.520 28.834 0.686 RESID 81 (Q): H 7.730 7.730 7.891 -0.161 RESID 82 (G): N 107.940 107.940 105.692 2.248 RESID 82 (G): CA 45.470 45.470 44.886 0.584 RESID 82 (G): H 7.970 7.970 8.071 -0.101 RESID 83 (G): N 108.530 108.530 108.114 0.416 RESID 83 (G): CA 45.040 45.040 44.301 0.739 RESID 83 (G): H 8.220 8.220 7.932 0.288 RESID 84 (D): N 121.660 121.660 120.963 0.697 RESID 84 (D): HA 4.570 4.570 4.519 0.051 RESID 84 (D): CA 54.090 54.090 53.879 0.211 RESID 84 (D): CB 41.620 41.620 40.870 0.750 RESID 84 (D): H 8.350 8.350 8.286 0.064 RESID 85 (L): N 128.240 128.240 129.458 -1.218 RESID 85 (L): HA 4.150 4.150 4.270 -0.120 RESID 85 (L): CA 56.950 56.950 55.615 1.335 RESID 85 (L): CB 42.000 42.000 42.190 -0.190 RESID 85 (L): H 8.730 8.730 8.383 0.347 RESID 86 (G): N 111.510 111.510 106.493 5.017 RESID 86 (G): CA 47.670 47.670 46.902 0.768 RESID 86 (G): H 8.690 8.690 8.169 0.521 RESID 87 (V): N 123.050 123.050 122.049 1.001 RESID 87 (V): HA 3.700 3.700 3.828 -0.128 RESID 87 (V): CA 66.180 66.180 64.454 1.726 RESID 87 (V): CB 32.020 32.020 31.391 0.629 RESID 87 (V): H 7.820 7.820 7.474 0.346 RESID 88 (T): N 116.520 116.520 116.285 0.235 RESID 88 (T): HA 3.680 3.680 3.808 -0.128 RESID 88 (T): CA 66.570 66.570 67.356 -0.786 RESID 88 (T): CB 68.640 68.640 68.403 0.237 RESID 88 (T): H 8.090 8.090 7.843 0.247 RESID 89 (T): N 117.190 117.190 117.288 -0.098 RESID 89 (T): HA 4.210 4.210 4.035 0.175 RESID 89 (T): CA 68.070 68.070 67.605 0.465 RESID 89 (T): H 8.520 8.520 7.691 0.829 RESID 90 (N): N 120.410 120.410 120.163 0.247 RESID 90 (N): HA 4.420 4.420 4.528 -0.108 RESID 90 (N): CA 56.150 56.150 55.564 0.586 RESID 90 (N): CB 37.880 37.880 37.858 0.022 RESID 90 (N): H 7.810 7.810 7.942 -0.132 RESID 91 (A): N 123.150 123.150 124.141 -0.991 RESID 91 (A): HA 4.320 4.320 4.137 0.183 RESID 91 (A): CA 55.500 55.500 55.240 0.260 RESID 91 (A): CB 18.450 18.450 18.742 -0.292 RESID 91 (A): H 8.070 8.070 8.367 -0.297 RESID 92 (I): N 117.980 117.980 118.880 -0.900 RESID 92 (I): HA 3.940 3.940 3.780 0.160 RESID 92 (I): CA 63.520 63.520 65.554 -2.034 RESID 92 (I): H 8.260 8.260 8.806 -0.546 RESID 93 (A): N 122.650 122.650 123.351 -0.701 RESID 93 (A): HA 4.070 4.070 4.117 -0.047 RESID 93 (A): CA 56.080 56.080 55.777 0.303 RESID 93 (A): CB 18.240 18.240 18.164 0.076 RESID 93 (A): H 8.390 8.390 8.519 -0.129 RESID 94 (D): N 122.060 122.060 119.541 2.519 RESID 94 (D): HA 4.400 4.400 4.347 0.053 RESID 94 (D): CA 57.790 57.790 57.368 0.422 RESID 94 (D): CB 40.140 40.140 40.266 -0.126 RESID 94 (D): H 8.840 8.840 8.267 0.573 RESID 95 (A): N 124.380 124.380 122.410 1.970 RESID 95 (A): HA 4.120 4.120 3.909 0.211 RESID 95 (A): CA 55.220 55.220 54.821 0.399 RESID 95 (A): CB 18.060 18.060 18.069 -0.009 RESID 95 (A): H 8.410 8.410 7.682 0.728 RESID 96 (L): N 118.530 118.530 119.221 -0.691 RESID 96 (L): HA 4.040 4.040 4.149 -0.109 RESID 96 (L): CA 58.020 58.020 58.488 -0.468 RESID 96 (L): CB 43.390 43.390 42.785 0.605 RESID 96 (L): H 8.870 8.870 8.390 0.480 RESID 97 (T): N 117.790 117.790 116.548 1.242 RESID 97 (T): HA 4.540 4.540 4.017 0.523 RESID 97 (T): CA 68.730 68.730 68.312 0.418 RESID 97 (T): CB 68.650 68.650 68.780 -0.130 RESID 97 (T): H 8.450 8.450 8.788 -0.338 RESID 98 (S): N 115.210 115.210 116.602 -1.392 RESID 98 (S): HA 4.240 4.240 4.221 0.019 RESID 98 (S): CA 61.890 61.890 61.118 0.772 RESID 98 (S): CB 63.040 63.040 63.095 -0.055 RESID 98 (S): H 7.900 7.900 7.975 -0.075 RESID 99 (A): N 123.150 123.150 124.338 -1.188 RESID 99 (A): HA 4.330 4.330 3.985 0.345 RESID 99 (A): CA 55.330 55.330 54.647 0.683 RESID 99 (A): CB 18.180 18.180 17.551 0.629 RESID 99 (A): H 8.050 8.050 7.502 0.548 RESID 100 (F): N 118.170 118.170 119.797 -1.627 RESID 100 (F): HA 4.210 4.210 4.245 -0.035 RESID 100 (F): CA 64.110 64.110 62.282 1.828 RESID 100 (F): CB 39.180 39.180 38.548 0.632 RESID 100 (F): H 8.630 8.630 8.138 0.492 RESID 101 (Y): N 120.660 120.660 115.531 5.129 RESID 101 (Y): HA 3.980 3.980 4.379 -0.399 RESID 101 (Y): CA 62.380 62.380 59.557 2.822 RESID 101 (Y): CB 37.680 37.680 37.645 0.035 RESID 101 (Y): H 8.530 8.530 7.022 1.508 RESID 102 (Q): N 114.920 114.920 116.600 -1.680 RESID 102 (Q): HA 4.070 4.070 4.304 -0.234 RESID 102 (Q): CA 57.860 57.860 57.551 0.309 RESID 102 (Q): CB 29.720 29.720 29.363 0.357 RESID 102 (Q): H 8.340 8.340 7.984 0.356 RESID 103 (T): N 108.790 108.790 110.439 -1.649 RESID 103 (T): HA 4.380 4.380 4.466 -0.086 RESID 103 (T): CA 62.550 62.550 63.701 -1.151 RESID 103 (T): CB 70.160 70.160 70.295 -0.135 RESID 103 (T): H 7.530 7.530 8.304 -0.774 RESID 104 (T): N 112.180 112.180 113.439 -1.259 RESID 104 (T): HA 4.430 4.430 4.679 -0.249 RESID 104 (T): CA 62.230 62.230 61.885 0.345 RESID 104 (T): CB 70.560 70.560 71.751 -1.191 RESID 104 (T): H 8.550 8.550 8.060 0.490 RESID 105 (G): N 109.480 109.480 111.421 -1.941 RESID 105 (G): CA 45.500 45.500 45.161 0.339 RESID 105 (G): H 8.330 8.330 8.546 -0.216 RESID 106 (V): N 119.710 119.710 118.354 1.356 RESID 106 (V): HA 4.170 4.170 4.492 -0.322 RESID 106 (V): CA 60.880 60.880 59.608 1.272 RESID 106 (V): CB 35.010 35.010 34.843 0.167 RESID 106 (V): H 7.690 7.690 8.042 -0.352 RESID 107 (V): N 125.410 125.410 116.170 9.240 RESID 107 (V): HA 4.000 4.000 4.083 -0.083 RESID 107 (V): CA 63.410 63.410 62.166 1.244 RESID 107 (V): CB 36.500 36.500 31.676 4.824 RESID 107 (V): H 8.480 8.480 8.007 0.473 RESID 108 (N): CA 56.390 56.390 55.507 0.883 RESID 108 (N): CB 37.720 37.720 38.298 -0.578 RESID 109 (S): N 114.880 114.880 115.620 -0.740 RESID 109 (S): HA 4.060 4.060 4.163 -0.103 RESID 109 (S): CA 61.280 61.280 61.898 -0.618 RESID 109 (S): CB 61.880 61.880 62.695 -0.815 RESID 109 (S): H 8.400 8.400 8.474 -0.074 RESID 110 (R): N 124.470 124.470 122.554 1.916 RESID 110 (R): HA 4.040 4.040 4.121 -0.081 RESID 110 (R): CA 59.190 59.190 59.310 -0.120 RESID 110 (R): CB 29.410 29.410 30.158 -0.748 RESID 110 (R): H 7.580 7.580 7.450 0.130 RESID 111 (F): N 120.720 120.720 119.443 1.277 RESID 111 (F): HA 4.220 4.220 4.401 -0.181 RESID 111 (F): CA 60.480 60.480 61.162 -0.682 RESID 111 (F): CB 39.500 39.500 39.855 -0.355 RESID 111 (F): H 7.470 7.470 7.647 -0.177 RESID 112 (I): N 116.540 116.540 119.181 -2.641 RESID 112 (I): HA 3.550 3.550 3.712 -0.162 RESID 112 (I): CA 65.640 65.640 65.820 -0.180 RESID 112 (I): CB 37.570 37.570 37.667 -0.097 RESID 112 (I): H 7.480 7.480 9.140 -1.660 RESID 113 (S): N 115.790 115.790 115.006 0.784 RESID 113 (S): HA 3.980 3.980 4.137 -0.157 RESID 113 (S): CA 62.450 62.450 62.223 0.227 RESID 113 (S): CB 62.710 62.710 62.601 0.109 RESID 113 (S): H 8.280 8.280 7.964 0.316 RESID 114 (E): N 122.580 122.580 121.656 0.924 RESID 114 (E): HA 3.980 3.980 4.017 -0.037 RESID 114 (E): CA 59.560 59.560 59.063 0.497 RESID 114 (E): CB 29.190 29.190 29.368 -0.178 RESID 114 (E): H 8.330 8.330 7.446 0.884 RESID 115 (I): N 120.010 120.010 120.314 -0.304 RESID 115 (I): HA 3.610 3.610 3.630 -0.020 RESID 115 (I): CA 65.060 65.060 65.666 -0.606 RESID 115 (I): CB 36.510 36.510 37.857 -1.347 RESID 115 (I): H 7.810 7.810 7.617 0.193 RESID 116 (R): N 119.620 119.620 120.992 -1.372 RESID 116 (R): HA 3.730 3.730 3.940 -0.210 RESID 116 (R): CA 61.190 61.190 60.237 0.953 RESID 116 (R): CB 30.270 30.270 30.144 0.126 RESID 116 (R): H 8.350 8.350 8.683 -0.333 RESID 117 (S): N 115.200 115.200 115.450 -0.250 RESID 117 (S): HA 4.140 4.140 4.241 -0.101 RESID 117 (S): CA 61.720 61.720 61.252 0.468 RESID 117 (S): CB 62.690 62.690 63.111 -0.421 RESID 117 (S): H 7.980 7.980 7.760 0.220 RESID 118 (L): N 123.530 123.530 123.334 0.196 RESID 118 (L): HA 3.840 3.840 3.973 -0.133 RESID 118 (L): CA 58.050 58.050 58.191 -0.141 RESID 118 (L): CB 42.470 42.470 41.953 0.517 RESID 118 (L): H 8.170 8.170 7.579 0.591 RESID 119 (I): N 119.100 119.100 118.807 0.293 RESID 119 (I): HA 3.510 3.510 3.905 -0.395 RESID 119 (I): CA 66.640 66.640 65.874 0.766 RESID 119 (I): CB 38.010 38.010 37.644 0.366 RESID 119 (I): H 8.380 8.380 8.812 -0.432 RESID 120 (G): N 103.740 103.740 106.248 -2.508 RESID 120 (G): CA 47.380 47.380 46.891 0.489 RESID 120 (G): H 8.170 8.170 7.760 0.410 RESID 121 (M): N 120.940 120.940 121.649 -0.709 RESID 121 (M): HA 4.070 4.070 4.087 -0.017 RESID 121 (M): CA 58.730 58.730 58.041 0.689 RESID 121 (M): CB 32.990 32.990 32.345 0.645 RESID 121 (M): H 7.690 7.690 7.329 0.361 RESID 122 (F): N 119.500 119.500 117.680 1.820 RESID 122 (F): HA 4.390 4.390 4.119 0.271 RESID 122 (F): CA 59.720 59.720 61.605 -1.885 RESID 122 (F): CB 38.260 38.260 38.136 0.124 RESID 122 (F): H 8.470 8.470 7.831 0.639 RESID 123 (A): N 122.250 122.250 120.452 1.798 RESID 123 (A): HA 4.200 4.200 3.967 0.233 RESID 123 (A): CA 54.340 54.340 55.272 -0.932 RESID 123 (A): CB 19.140 19.140 18.162 0.978 RESID 123 (A): H 8.360 8.360 7.724 0.636 RESID 124 (Q): N 117.120 117.120 118.085 -0.965 RESID 124 (Q): HA 4.150 4.150 4.063 0.087 RESID 124 (Q): CA 57.170 57.170 58.293 -1.123 RESID 124 (Q): CB 29.040 29.040 28.538 0.502 RESID 124 (Q): H 7.720 7.720 7.576 0.144 RESID 125 (A): N 122.810 122.810 123.007 -0.197 RESID 125 (A): HA 4.210 4.210 4.038 0.172 RESID 125 (A): CA 53.650 53.650 54.605 -0.955 RESID 125 (A): CB 18.960 18.960 18.068 0.892 RESID 125 (A): H 7.890 7.890 7.662 0.228 RESID 126 (S): N 113.750 113.750 114.966 -1.216 RESID 126 (S): HA 4.360 4.360 4.159 0.201 RESID 126 (S): CA 59.090 59.090 60.945 -1.855 RESID 126 (S): CB 63.850 63.850 62.946 0.904 RESID 126 (S): H 7.980 7.980 7.901 0.079 RESID 127 (A): N 124.960 124.960 123.065 1.895 RESID 127 (A): HA 4.240 4.240 4.130 0.110 RESID 127 (A): CA 53.170 53.170 54.232 -1.062 RESID 127 (A): CB 19.010 19.010 18.209 0.801 RESID 127 (A): H 7.960 7.960 7.525 0.435 RESID 128 (N): N 116.910 116.910 114.991 1.919 RESID 128 (N): HA 4.630 4.630 4.471 0.159 RESID 128 (N): CA 53.550 53.550 54.957 -1.407 RESID 128 (N): CB 39.180 39.180 38.639 0.541 RESID 128 (N): H 8.100 8.100 7.872 0.228 RESID 129 (D): N 120.680 120.680 118.808 1.872 RESID 129 (D): HA 4.530 4.530 4.459 0.071 RESID 129 (D): CA 54.700 54.700 56.575 -1.875 RESID 129 (D): CB 41.150 41.150 40.958 0.192 RESID 129 (D): H 8.110 8.110 7.683 0.427 RESID 130 (V): N 119.670 119.670 115.843 3.827 RESID 130 (V): HA 3.870 3.870 3.922 -0.052 RESID 130 (V): CA 63.170 63.170 64.315 -1.145 RESID 130 (V): CB 32.410 32.410 31.952 0.458 RESID 130 (V): H 7.860 7.860 7.591 0.269 RESID 131 (Y): N 122.030 122.030 112.713 9.317 RESID 131 (Y): HA 4.470 4.470 4.603 -0.133 RESID 131 (Y): CA 58.090 58.090 56.470 1.620 RESID 131 (Y): CB 38.450 38.450 38.970 -0.520 RESID 131 (Y): H 8.040 8.040 7.275 0.765 RESID 132 (A): N 124.840 124.840 121.700 3.140 RESID 132 (A): HA 4.220 4.220 4.781 -0.561 RESID 132 (A): CA 52.840 52.840 51.222 1.618 RESID 132 (A): CB 19.240 19.240 19.405 -0.165 RESID 132 (A): H 7.920 7.920 8.584 -0.664 RESID 133 (S): N 114.780 114.780 122.914 -8.134 RESID 133 (S): HA 4.340 4.340 3.897 0.443 RESID 133 (S): CA 58.410 58.410 61.842 -3.432 RESID 133 (S): CB 64.040 64.040 63.028 1.012 RESID 133 (S): H 8.100 8.100 8.368 -0.268 N HA C CA CB H RESID 4 (Q): 0.646 -0.207 ----- 1.895 -2.606 0.737 RESID 5 (A): 0.750 0.075 ----- 0.520 -0.191 0.089 RESID 6 (N): 1.630 0.118 ----- -2.469 -0.653 -0.216 RESID 7 (T): 6.991 0.251 ----- -1.121 -0.898 0.513 RESID 8 (P): ----- -0.331 ----- ----- ----- ----- RESID 9 (W): 0.981 0.285 ----- -3.501 0.843 0.537 RESID 10 (S): -4.176 0.270 ----- -0.112 -0.957 0.124 RESID 11 (S): -2.542 -0.079 ----- 0.497 0.869 0.106 RESID 12 (K): -6.072 -0.082 ----- 0.489 -0.257 -0.924 RESID 13 (A): -1.770 0.291 ----- -0.327 -0.125 -0.188 RESID 14 (N): 1.215 -0.081 ----- 0.273 0.112 -0.053 RESID 15 (A): 1.523 0.523 ----- 0.665 1.169 -0.167 RESID 16 (D): -1.381 0.112 ----- 0.034 2.001 -0.249 RESID 17 (A): -1.686 0.138 ----- -0.081 -0.283 -0.005 RESID 18 (F): 1.891 -0.246 ----- 0.626 0.399 0.756 RESID 19 (I): 1.244 0.251 ----- 2.173 0.968 0.666 RESID 20 (N): -2.771 -0.081 ----- 0.785 0.416 0.446 RESID 21 (S): 1.040 -0.006 ----- 1.381 -0.254 -0.023 RESID 22 (F): 1.437 -0.310 ----- -0.516 -0.710 0.990 RESID 23 (I): -0.372 -0.528 ----- -1.035 -0.630 0.768 RESID 24 (S): -0.233 0.019 ----- 0.070 -0.002 0.108 RESID 25 (A): -0.329 0.053 ----- 0.724 -0.092 0.392 RESID 26 (A): 0.726 -0.109 ----- 1.392 -1.726 0.449 RESID 27 (S): 3.753 -0.145 ----- 0.504 -0.343 0.202 RESID 28 (N): 2.030 -0.319 ----- 1.698 -0.329 0.073 RESID 29 (T): -6.682 -0.155 ----- -0.603 1.793 -0.139 RESID 30 (G): -0.151 ----- ----- 0.677 ----- -0.597 RESID 31 (S): 0.513 -0.336 ----- 2.025 0.205 0.106 RESID 32 (F): -2.892 0.615 ----- -1.694 2.711 0.115 RESID 33 (S): 2.475 0.077 ----- -1.643 1.738 1.263 RESID 34 (Q): -0.648 -0.001 ----- 0.002 -0.377 0.000 RESID 35 (D): 0.555 -0.054 ----- 0.102 1.195 -0.305 RESID 36 (Q): -0.159 -0.213 ----- 1.555 1.263 -0.178 RESID 37 (M): -1.380 0.245 ----- -2.608 -2.919 0.149 RESID 38 (E): 1.997 0.104 ----- 0.128 -0.482 0.716 RESID 39 (N): 1.357 0.039 ----- 0.355 -0.492 0.361 RESID 40 (M): 4.474 -0.268 ----- 0.619 1.665 1.067 RESID 41 (S): 1.667 ----- ----- 0.926 ----- 0.176 RESID 42 (L): 4.097 -0.579 ----- 2.771 ----- 0.698 RESID 43 (I): 4.255 -0.048 ----- -3.305 1.620 0.167 RESID 44 (G): -4.198 ----- ----- 1.573 ----- -0.026 RESID 45 (N): -3.245 -0.143 ----- 0.863 -0.873 -0.041 RESID 46 (T): 2.277 0.302 ----- -3.527 1.338 -0.234 RESID 47 (L): 0.877 ----- ----- 4.926 0.504 0.407 RESID 48 (M): 8.216 -0.002 ----- 0.518 ----- 0.667 RESID 49 (A): ----- 0.079 ----- -1.951 1.314 -0.096 RESID 50 (A): 1.927 -0.202 ----- 0.447 -0.241 -0.055 RESID 51 (M): 1.862 ----- ----- 0.286 -2.962 0.647 RESID 52 (D): -0.508 0.045 ----- -0.363 1.065 -0.153 RESID 53 (N): -0.586 0.073 ----- -0.561 0.647 -0.294 RESID 54 (M): 2.647 -0.023 ----- 0.923 1.188 -0.188 RESID 55 (G): 3.165 ----- ----- 1.091 ----- 0.328 RESID 56 (G): 0.795 ----- ----- 0.503 ----- -0.136 RESID 57 (R): 2.338 -0.253 ----- 0.541 -1.240 -0.047 RESID 58 (I): 0.432 -0.440 ----- 2.644 -1.940 -0.041 RESID 59 (T): 0.133 -0.065 ----- -0.548 -1.773 -1.105 RESID 61 (S): ----- 0.022 ----- -0.813 ----- ----- RESID 62 (K): 2.734 ----- ----- 0.423 ----- -0.097 RESID 63 (L): -2.750 -0.058 ----- 0.316 -0.811 -0.829 RESID 64 (Q): -2.547 0.038 ----- -0.405 0.616 -0.944 RESID 65 (A): 1.560 -0.102 ----- 0.727 -0.497 0.124 RESID 66 (L): ----- -0.459 ----- 0.020 -2.183 -0.108 RESID 67 (D): -0.432 0.159 ----- 1.105 0.102 -0.359 RESID 68 (M): -0.753 -0.277 ----- -1.640 ----- 0.371 RESID 69 (A): 2.160 0.001 ----- 0.404 -0.289 0.720 RESID 70 (F): -0.272 -0.167 ----- 1.048 0.850 0.542 RESID 71 (A): -0.850 -0.366 ----- 0.336 1.708 1.022 RESID 72 (S): -3.649 -0.114 ----- 0.337 -0.446 0.843 RESID 73 (S): -0.536 -0.031 ----- 1.440 0.070 -0.185 RESID 74 (V): 0.966 -0.274 ----- 1.442 0.931 0.630 RESID 75 (A): -1.809 -0.090 ----- 0.538 -0.495 0.759 RESID 76 (Q): 0.048 0.452 ----- -1.041 ----- 1.219 RESID 77 (I): ----- -0.030 ----- -0.493 0.526 -1.152 RESID 78 (A): 1.097 -0.442 ----- 0.395 0.213 0.803 RESID 79 (A): -5.261 0.223 ----- -1.135 0.871 -0.631 RESID 80 (S): 0.584 0.085 ----- 0.295 0.849 -0.744 RESID 81 (Q): -0.936 0.326 ----- -1.536 0.686 -0.161 RESID 82 (G): 2.248 ----- ----- 0.584 ----- -0.101 RESID 83 (G): 0.416 ----- ----- 0.739 ----- 0.288 RESID 84 (D): 0.697 0.051 ----- 0.211 0.750 0.064 RESID 85 (L): -1.218 -0.120 ----- 1.335 -0.190 0.347 RESID 86 (G): 5.017 ----- ----- 0.768 ----- 0.521 RESID 87 (V): 1.001 -0.128 ----- 1.726 0.629 0.346 RESID 88 (T): 0.235 -0.128 ----- -0.786 0.237 0.247 RESID 89 (T): -0.098 0.175 ----- 0.465 ----- 0.829 RESID 90 (N): 0.247 -0.108 ----- 0.586 0.022 -0.132 RESID 91 (A): -0.991 0.183 ----- 0.260 -0.292 -0.297 RESID 92 (I): -0.900 0.160 ----- -2.034 ----- -0.546 RESID 93 (A): -0.701 -0.047 ----- 0.303 0.076 -0.129 RESID 94 (D): 2.519 0.053 ----- 0.422 -0.126 0.573 RESID 95 (A): 1.970 0.211 ----- 0.399 -0.009 0.728 RESID 96 (L): -0.691 -0.109 ----- -0.468 0.605 0.480 RESID 97 (T): 1.242 0.523 ----- 0.418 -0.130 -0.338 RESID 98 (S): -1.392 0.019 ----- 0.772 -0.055 -0.075 RESID 99 (A): -1.188 0.345 ----- 0.683 0.629 0.548 RESID 100 (F): -1.627 -0.035 ----- 1.828 0.632 0.492 RESID 101 (Y): 5.129 -0.399 ----- 2.822 0.035 1.508 RESID 102 (Q): -1.680 -0.234 ----- 0.309 0.357 0.356 RESID 103 (T): -1.649 -0.086 ----- -1.151 -0.135 -0.774 RESID 104 (T): -1.259 -0.249 ----- 0.345 -1.191 0.490 RESID 105 (G): -1.941 ----- ----- 0.339 ----- -0.216 RESID 106 (V): 1.356 -0.322 ----- 1.272 0.167 -0.352 RESID 107 (V): 9.240 -0.083 ----- 1.244 4.824 0.473 RESID 108 (N): ----- ----- ----- 0.883 -0.578 ----- RESID 109 (S): -0.740 -0.103 ----- -0.618 -0.815 -0.074 RESID 110 (R): 1.916 -0.081 ----- -0.120 -0.748 0.130 RESID 111 (F): 1.277 -0.181 ----- -0.682 -0.355 -0.177 RESID 112 (I): -2.641 -0.162 ----- -0.180 -0.097 -1.660 RESID 113 (S): 0.784 -0.157 ----- 0.227 0.109 0.316 RESID 114 (E): 0.924 -0.037 ----- 0.497 -0.178 0.884 RESID 115 (I): -0.304 -0.020 ----- -0.606 -1.347 0.193 RESID 116 (R): -1.372 -0.210 ----- 0.953 0.126 -0.333 RESID 117 (S): -0.250 -0.101 ----- 0.468 -0.421 0.220 RESID 118 (L): 0.196 -0.133 ----- -0.141 0.517 0.591 RESID 119 (I): 0.293 -0.395 ----- 0.766 0.366 -0.432 RESID 120 (G): -2.508 ----- ----- 0.489 ----- 0.410 RESID 121 (M): -0.709 -0.017 ----- 0.689 0.645 0.361 RESID 122 (F): 1.820 0.271 ----- -1.885 0.124 0.639 RESID 123 (A): 1.798 0.233 ----- -0.932 0.978 0.636 RESID 124 (Q): -0.965 0.087 ----- -1.123 0.502 0.144 RESID 125 (A): -0.197 0.172 ----- -0.955 0.892 0.228 RESID 126 (S): -1.216 0.201 ----- -1.855 0.904 0.079 RESID 127 (A): 1.895 0.110 ----- -1.062 0.801 0.435 RESID 128 (N): 1.919 0.159 ----- -1.407 0.541 0.228 RESID 129 (D): 1.872 0.071 ----- -1.875 0.192 0.427 RESID 130 (V): 3.827 -0.052 ----- -1.145 0.458 0.269 RESID 131 (Y): 9.317 -0.133 ----- 1.620 -0.520 0.765 RESID 132 (A): 3.140 -0.561 ----- 1.618 -0.165 -0.664 RESID 133 (S): -8.134 0.443 ----- -3.432 1.012 -0.268 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 124 Average Difference: -0.407 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 133 Average Difference: 0.010 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 129 Average Difference: -0.130 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 110 Average Difference: -0.129 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 127 Average Difference: -0.149 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 106.601 1.549 RESID 3 (G): CA 45.500 45.500 44.504 0.996 RESID 3 (G): H 8.270 8.270 7.815 0.455 RESID 4 (Q): N 119.700 119.700 120.192 -0.492 RESID 4 (Q): HA 4.210 4.210 4.029 0.181 RESID 4 (Q): CA 55.900 55.900 57.319 -1.419 RESID 4 (Q): CB 29.490 29.490 29.062 0.428 RESID 4 (Q): H 8.140 8.140 8.372 -0.232 RESID 5 (A): N 124.130 124.130 119.603 4.527 RESID 5 (A): HA 4.170 4.170 4.406 -0.236 RESID 5 (A): CA 52.880 52.880 51.949 0.931 RESID 5 (A): CB 19.220 19.220 20.171 -0.951 RESID 5 (A): H 8.180 8.180 7.440 0.740 RESID 6 (N): N 118.550 118.550 119.908 -1.358 RESID 6 (N): HA 4.500 4.500 4.636 -0.136 RESID 6 (N): CA 52.600 52.600 53.336 -0.736 RESID 6 (N): CB 37.980 37.980 38.991 -1.011 RESID 6 (N): H 8.340 8.340 8.581 -0.241 RESID 7 (T): N 115.300 115.300 110.072 5.228 RESID 7 (T): HA 4.580 4.580 4.370 0.210 RESID 7 (T): CA 56.790 56.790 57.634 -0.844 RESID 7 (T): CB 69.250 69.250 70.396 -1.146 RESID 7 (T): H 7.480 7.480 7.075 0.405 RESID 8 (P): HA 3.830 3.830 4.256 -0.426 RESID 9 (W): N 113.180 113.180 113.112 0.068 RESID 9 (W): HA 4.810 4.810 4.643 0.167 RESID 9 (W): CA 52.900 52.900 56.925 -4.025 RESID 9 (W): CB 28.760 28.760 27.446 1.314 RESID 9 (W): H 7.190 7.190 6.642 0.548 RESID 10 (S): N 110.440 110.440 114.880 -4.440 RESID 10 (S): HA 4.710 4.710 4.335 0.376 RESID 10 (S): CA 59.760 59.760 59.713 0.047 RESID 10 (S): CB 63.220 63.220 62.827 0.393 RESID 10 (S): H 7.200 7.200 7.124 0.076 RESID 11 (S): N 112.000 112.000 112.573 -0.573 RESID 11 (S): HA 4.520 4.520 4.576 -0.056 RESID 11 (S): CA 56.930 56.930 56.876 0.054 RESID 11 (S): CB 65.850 65.850 65.394 0.456 RESID 11 (S): H 7.460 7.460 7.272 0.188 RESID 12 (K): N 120.310 120.310 126.065 -5.755 RESID 12 (K): HA 3.940 3.940 4.010 -0.070 RESID 12 (K): CA 60.630 60.630 59.800 0.830 RESID 12 (K): CB 32.100 32.100 32.518 -0.418 RESID 12 (K): H 7.990 7.990 8.854 -0.864 RESID 13 (A): N 119.830 119.830 121.401 -1.571 RESID 13 (A): HA 4.160 4.160 4.097 0.063 RESID 13 (A): CA 55.080 55.080 54.678 0.402 RESID 13 (A): CB 18.150 18.150 18.105 0.045 RESID 13 (A): H 8.360 8.360 8.100 0.260 RESID 14 (N): N 119.060 119.060 116.791 2.269 RESID 14 (N): HA 4.360 4.360 4.388 -0.028 RESID 14 (N): CA 56.140 56.140 55.357 0.783 RESID 14 (N): CB 38.290 38.290 37.372 0.918 RESID 14 (N): H 7.960 7.960 8.288 -0.328 RESID 15 (A): N 125.510 125.510 123.170 2.340 RESID 15 (A): HA 4.340 4.340 4.043 0.297 RESID 15 (A): CA 55.870 55.870 54.766 1.104 RESID 15 (A): CB 19.550 19.550 18.450 1.100 RESID 15 (A): H 8.440 8.440 7.750 0.690 RESID 16 (D): N 118.080 118.080 120.155 -2.075 RESID 16 (D): HA 4.360 4.360 4.244 0.116 RESID 16 (D): CA 57.350 57.350 57.146 0.204 RESID 16 (D): CB 42.310 42.310 40.329 1.981 RESID 16 (D): H 8.390 8.390 7.649 0.741 RESID 17 (A): N 120.350 120.350 121.538 -1.188 RESID 17 (A): HA 4.110 4.110 4.019 0.091 RESID 17 (A): CA 55.100 55.100 55.001 0.099 RESID 17 (A): CB 18.280 18.280 18.244 0.036 RESID 17 (A): H 7.650 7.650 7.515 0.135 RESID 18 (F): N 121.310 121.310 119.677 1.633 RESID 18 (F): HA 3.770 3.770 4.052 -0.282 RESID 18 (F): CA 62.180 62.180 61.728 0.452 RESID 18 (F): CB 39.620 39.620 39.198 0.422 RESID 18 (F): H 8.650 8.650 7.593 1.057 RESID 19 (I): N 119.770 119.770 119.283 0.487 RESID 19 (I): HA 3.460 3.460 3.130 0.330 RESID 19 (I): CA 65.010 65.010 65.405 -0.395 RESID 19 (I): CB 37.210 37.210 37.413 -0.203 RESID 19 (I): H 8.920 8.920 8.682 0.238 RESID 20 (N): N 116.910 116.910 118.708 -1.798 RESID 20 (N): HA 4.370 4.370 4.399 -0.029 RESID 20 (N): CA 57.100 57.100 56.473 0.627 RESID 20 (N): CB 38.330 38.330 38.363 -0.033 RESID 20 (N): H 8.440 8.440 8.851 -0.411 RESID 21 (S): N 117.000 117.000 115.755 1.245 RESID 21 (S): HA 4.120 4.120 4.145 -0.025 RESID 21 (S): CA 62.690 62.690 61.102 1.588 RESID 21 (S): CB 62.800 62.800 62.671 0.129 RESID 21 (S): H 8.130 8.130 8.411 -0.281 RESID 22 (F): N 124.180 124.180 123.522 0.658 RESID 22 (F): HA 3.970 3.970 4.257 -0.287 RESID 22 (F): CA 60.920 60.920 61.409 -0.489 RESID 22 (F): CB 38.380 38.380 38.968 -0.588 RESID 22 (F): H 8.530 8.530 7.790 0.740 RESID 23 (I): N 120.160 120.160 121.329 -1.169 RESID 23 (I): HA 3.030 3.030 3.522 -0.492 RESID 23 (I): CA 64.560 64.560 65.543 -0.983 RESID 23 (I): CB 37.200 37.200 37.889 -0.689 RESID 23 (I): H 8.600 8.600 8.749 -0.149 RESID 24 (S): N 114.900 114.900 115.353 -0.453 RESID 24 (S): HA 4.050 4.050 4.006 0.044 RESID 24 (S): CA 61.790 61.790 61.340 0.450 RESID 24 (S): CB 62.840 62.840 62.896 -0.056 RESID 24 (S): H 7.890 7.890 8.403 -0.513 RESID 25 (A): N 123.190 123.190 123.289 -0.099 RESID 25 (A): HA 4.080 4.080 4.187 -0.107 RESID 25 (A): CA 55.170 55.170 54.395 0.775 RESID 25 (A): CB 18.210 18.210 18.227 -0.017 RESID 25 (A): H 8.100 8.100 7.474 0.626 RESID 26 (A): N 122.040 122.040 122.299 -0.259 RESID 26 (A): HA 4.100 4.100 4.170 -0.070 RESID 26 (A): CA 55.550 55.550 54.349 1.201 RESID 26 (A): CB 16.390 16.390 18.124 -1.734 RESID 26 (A): H 8.850 8.850 8.493 0.357 RESID 27 (S): N 116.720 116.720 112.951 3.769 RESID 27 (S): HA 4.160 4.160 4.273 -0.113 RESID 27 (S): CA 62.110 62.110 61.550 0.560 RESID 27 (S): CB 62.930 62.930 63.382 -0.452 RESID 27 (S): H 8.550 8.550 8.372 0.178 RESID 28 (N): N 117.810 117.810 115.548 2.262 RESID 28 (N): HA 4.590 4.590 4.881 -0.291 RESID 28 (N): CA 54.810 54.810 53.323 1.487 RESID 28 (N): CB 39.030 39.030 38.909 0.121 RESID 28 (N): H 7.680 7.680 7.681 -0.001 RESID 29 (T): N 109.080 109.080 116.066 -6.986 RESID 29 (T): HA 4.170 4.170 4.390 -0.220 RESID 29 (T): CA 64.530 64.530 64.007 0.523 RESID 29 (T): CB 71.260 71.260 69.504 1.756 RESID 29 (T): H 7.570 7.570 7.737 -0.167 RESID 30 (G): N 108.750 108.750 109.490 -0.740 RESID 30 (G): CA 46.210 46.210 44.970 1.240 RESID 30 (G): H 7.550 7.550 8.026 -0.476 RESID 31 (S): N 114.870 114.870 114.996 -0.126 RESID 31 (S): HA 4.120 4.120 4.366 -0.246 RESID 31 (S): CA 59.750 59.750 57.722 2.028 RESID 31 (S): CB 64.020 64.020 64.263 -0.243 RESID 31 (S): H 7.820 7.820 7.993 -0.173 RESID 32 (F): N 117.840 117.840 121.296 -3.456 RESID 32 (F): HA 4.860 4.860 4.524 0.336 RESID 32 (F): CA 56.460 56.460 58.061 -1.601 RESID 32 (F): CB 41.230 41.230 38.090 3.140 RESID 32 (F): H 8.140 8.140 8.171 -0.031 RESID 33 (S): N 120.050 120.050 116.743 3.307 RESID 33 (S): HA 4.470 4.470 4.370 0.100 RESID 33 (S): CA 56.880 56.880 58.975 -2.095 RESID 33 (S): CB 65.740 65.740 64.281 1.459 RESID 33 (S): H 9.410 9.410 8.164 1.246 RESID 34 (Q): N 121.440 121.440 121.719 -0.279 RESID 34 (Q): HA 3.980 3.980 3.931 0.049 RESID 34 (Q): CA 59.610 59.610 59.731 -0.121 RESID 34 (Q): CB 28.160 28.160 28.441 -0.281 RESID 34 (Q): H 9.000 9.000 8.921 0.079 RESID 35 (D): N 118.150 118.150 118.119 0.031 RESID 35 (D): HA 4.370 4.370 4.407 -0.037 RESID 35 (D): CA 57.470 57.470 57.585 -0.115 RESID 35 (D): CB 41.150 41.150 39.991 1.159 RESID 35 (D): H 8.390 8.390 8.746 -0.356 RESID 36 (Q): N 118.280 118.280 118.782 -0.502 RESID 36 (Q): HA 3.990 3.990 4.111 -0.121 RESID 36 (Q): CA 59.370 59.370 58.611 0.759 RESID 36 (Q): CB 29.930 29.930 28.984 0.946 RESID 36 (Q): H 7.690 7.690 7.802 -0.112 RESID 37 (M): N 117.430 117.430 118.826 -1.396 RESID 37 (M): HA 4.260 4.260 4.028 0.232 RESID 37 (M): CA 56.600 56.600 59.157 -2.557 RESID 37 (M): CB 29.410 29.410 32.575 -3.165 RESID 37 (M): H 8.320 8.320 7.995 0.325 RESID 38 (E): N 122.270 122.270 120.345 1.925 RESID 38 (E): HA 3.990 3.990 3.882 0.108 RESID 38 (E): CA 59.610 59.610 59.688 -0.078 RESID 38 (E): CB 29.090 29.090 29.625 -0.535 RESID 38 (E): H 8.480 8.480 7.921 0.559 RESID 39 (N): N 119.510 119.510 117.719 1.791 RESID 39 (N): HA 4.480 4.480 4.425 0.055 RESID 39 (N): CA 56.050 56.050 55.783 0.267 RESID 39 (N): CB 37.780 37.780 38.087 -0.307 RESID 39 (N): H 7.910 7.910 7.669 0.241 RESID 40 (M): N 121.400 121.400 118.856 2.544 RESID 40 (M): HA 3.810 3.810 4.068 -0.258 RESID 40 (M): CA 59.960 59.960 59.534 0.426 RESID 40 (M): CB 34.010 34.010 32.362 1.648 RESID 40 (M): H 8.570 8.570 7.677 0.893 RESID 41 (S): N 115.230 115.230 113.725 1.505 RESID 41 (S): CA 61.850 61.850 60.921 0.929 RESID 41 (S): H 7.970 7.970 7.975 -0.005 RESID 42 (L): N 123.360 123.360 118.641 4.719 RESID 42 (L): HA 3.710 3.710 4.328 -0.618 RESID 42 (L): CA 58.180 58.180 55.552 2.628 RESID 42 (L): H 8.160 8.160 7.284 0.876 RESID 43 (I): N 120.360 120.360 116.219 4.141 RESID 43 (I): HA 4.170 4.170 4.308 -0.138 RESID 43 (I): CA 56.880 56.880 60.049 -3.169 RESID 43 (I): CB 42.050 42.050 40.891 1.159 RESID 43 (I): H 7.890 7.890 7.576 0.314 RESID 44 (G): N 108.000 108.000 111.402 -3.402 RESID 44 (G): CA 48.330 48.330 47.197 1.133 RESID 44 (G): H 8.620 8.620 8.796 -0.176 RESID 45 (N): N 119.280 119.280 122.312 -3.032 RESID 45 (N): HA 4.410 4.410 4.600 -0.190 RESID 45 (N): CA 56.450 56.450 55.872 0.578 RESID 45 (N): CB 37.470 37.470 38.521 -1.051 RESID 45 (N): H 8.220 8.220 8.465 -0.245 RESID 46 (T): N 117.950 117.950 116.708 1.242 RESID 46 (T): HA 4.350 4.350 4.030 0.320 RESID 46 (T): CA 62.540 62.540 66.090 -3.550 RESID 46 (T): CB 69.950 69.950 68.846 1.104 RESID 46 (T): H 8.030 8.030 7.769 0.261 RESID 47 (L): N 122.190 122.190 122.434 -0.244 RESID 47 (L): CA 62.620 62.620 57.915 4.705 RESID 47 (L): CB 41.990 41.990 41.733 0.257 RESID 47 (L): H 7.910 7.910 7.389 0.521 RESID 48 (M): N 124.700 124.700 116.056 8.644 RESID 48 (M): HA 4.120 4.120 4.094 0.026 RESID 48 (M): CA 59.230 59.230 57.068 2.162 RESID 48 (M): H 8.250 8.250 7.631 0.619 RESID 49 (A): HA 4.170 4.170 4.110 0.060 RESID 49 (A): CA 52.590 52.590 54.632 -2.042 RESID 49 (A): CB 19.440 19.440 18.100 1.340 RESID 49 (A): H 7.580 7.580 7.853 -0.273 RESID 50 (A): N 123.320 123.320 121.770 1.550 RESID 50 (A): HA 4.140 4.140 4.083 0.057 RESID 50 (A): CA 54.850 54.850 55.045 -0.195 RESID 50 (A): CB 18.140 18.140 18.280 -0.140 RESID 50 (A): H 7.860 7.860 7.806 0.054 RESID 51 (M): N 119.320 119.320 115.896 3.424 RESID 51 (M): CA 59.580 59.580 56.657 2.923 RESID 51 (M): CB 29.030 29.030 30.577 -1.547 RESID 51 (M): H 8.390 8.390 7.599 0.791 RESID 52 (D): N 119.990 119.990 120.517 -0.527 RESID 52 (D): HA 4.460 4.460 4.406 0.054 RESID 52 (D): CA 56.660 56.660 56.884 -0.224 RESID 52 (D): CB 40.860 40.860 39.849 1.012 RESID 52 (D): H 7.860 7.860 7.974 -0.114 RESID 53 (N): N 117.480 117.480 118.305 -0.825 RESID 53 (N): HA 4.620 4.620 4.498 0.122 RESID 53 (N): CA 54.400 54.400 54.989 -0.589 RESID 53 (N): CB 39.160 39.160 38.085 1.075 RESID 53 (N): H 7.850 7.850 8.270 -0.420 RESID 54 (M): N 118.520 118.520 116.009 2.511 RESID 54 (M): HA 4.250 4.250 4.273 -0.023 RESID 54 (M): CA 57.250 57.250 56.319 0.931 RESID 54 (M): CB 33.180 33.180 32.585 0.595 RESID 54 (M): H 7.780 7.780 7.862 -0.082 RESID 55 (G): N 107.550 107.550 103.421 4.129 RESID 55 (G): CA 46.270 46.270 44.834 1.436 RESID 55 (G): H 7.980 7.980 7.708 0.272 RESID 56 (G): N 107.940 107.940 107.735 0.205 RESID 56 (G): CA 45.440 45.440 45.000 0.440 RESID 56 (G): H 8.380 8.380 8.538 -0.158 RESID 57 (R): N 121.290 121.290 119.055 2.235 RESID 57 (R): HA 4.420 4.420 4.643 -0.223 RESID 57 (R): CA 55.310 55.310 54.681 0.630 RESID 57 (R): CB 30.330 30.330 31.780 -1.450 RESID 57 (R): H 7.820 7.820 7.903 -0.083 RESID 58 (I): N 124.370 124.370 124.240 0.130 RESID 58 (I): HA 3.980 3.980 4.469 -0.489 RESID 58 (I): CA 62.090 62.090 59.010 3.080 RESID 58 (I): CB 37.880 37.880 39.764 -1.884 RESID 58 (I): H 8.340 8.340 8.388 -0.048 RESID 59 (T): N 116.580 116.580 117.882 -1.302 RESID 59 (T): HA 4.770 4.770 4.869 -0.099 RESID 59 (T): CA 58.630 58.630 58.947 -0.317 RESID 59 (T): CB 69.270 69.270 69.114 0.156 RESID 59 (T): H 6.790 6.790 8.293 -1.503 RESID 61 (S): HA 4.290 4.290 4.300 -0.010 RESID 61 (S): CA 61.130 61.130 60.917 0.213 RESID 62 (K): N 124.450 124.450 121.059 3.391 RESID 62 (K): CA 59.700 59.700 59.137 0.563 RESID 62 (K): H 7.580 7.580 8.024 -0.444 RESID 63 (L): N 118.100 118.100 119.648 -1.548 RESID 63 (L): HA 3.920 3.920 3.988 -0.068 RESID 63 (L): CA 58.270 58.270 57.934 0.336 RESID 63 (L): CB 41.220 41.220 41.924 -0.704 RESID 63 (L): H 7.830 7.830 7.987 -0.157 RESID 64 (Q): N 116.980 116.980 119.748 -2.768 RESID 64 (Q): HA 4.070 4.070 4.116 -0.046 RESID 64 (Q): CA 58.850 58.850 59.235 -0.385 RESID 64 (Q): CB 28.710 28.710 28.529 0.180 RESID 64 (Q): H 7.840 7.840 7.976 -0.136 RESID 65 (A): N 121.530 121.530 120.665 0.865 RESID 65 (A): HA 4.040 4.040 4.136 -0.096 RESID 65 (A): CA 55.270 55.270 54.479 0.791 RESID 65 (A): CB 17.700 17.700 18.453 -0.753 RESID 65 (A): H 7.510 7.510 7.570 -0.060 RESID 66 (L): HA 3.600 3.600 3.937 -0.337 RESID 66 (L): CA 58.030 58.030 58.611 -0.581 RESID 66 (L): CB 39.950 39.950 41.863 -1.913 RESID 66 (L): H 7.660 7.660 7.625 0.035 RESID 67 (D): N 119.370 119.370 119.474 -0.104 RESID 67 (D): HA 4.410 4.410 4.183 0.227 RESID 67 (D): CA 58.340 58.340 56.964 1.376 RESID 67 (D): CB 40.740 40.740 39.817 0.923 RESID 67 (D): H 8.470 8.470 8.779 -0.309 RESID 68 (M): N 116.880 116.880 119.410 -2.530 RESID 68 (M): HA 3.780 3.780 4.079 -0.299 RESID 68 (M): CA 57.890 57.890 59.373 -1.482 RESID 68 (M): H 7.980 7.980 7.365 0.615 RESID 69 (A): N 125.040 125.040 122.428 2.612 RESID 69 (A): HA 4.080 4.080 4.031 0.049 RESID 69 (A): CA 55.240 55.240 55.019 0.221 RESID 69 (A): CB 17.630 17.630 18.087 -0.457 RESID 69 (A): H 8.300 8.300 7.587 0.713 RESID 70 (F): N 118.720 118.720 119.005 -0.285 RESID 70 (F): HA 3.930 3.930 3.985 -0.055 RESID 70 (F): CA 62.040 62.040 61.353 0.687 RESID 70 (F): CB 39.820 39.820 38.925 0.895 RESID 70 (F): H 8.490 8.490 8.443 0.047 RESID 71 (A): N 119.680 119.680 120.201 -0.521 RESID 71 (A): HA 3.590 3.590 3.982 -0.392 RESID 71 (A): CA 55.520 55.520 55.464 0.056 RESID 71 (A): CB 19.660 19.660 17.541 2.119 RESID 71 (A): H 8.970 8.970 7.848 1.122 RESID 72 (S): N 110.850 110.850 113.538 -2.688 RESID 72 (S): HA 4.050 4.050 4.283 -0.233 RESID 72 (S): CA 62.460 62.460 61.243 1.217 RESID 72 (S): CB 62.430 62.430 62.490 -0.060 RESID 72 (S): H 8.560 8.560 7.628 0.932 RESID 73 (S): N 117.780 117.780 118.663 -0.883 RESID 73 (S): HA 4.100 4.100 4.024 0.076 RESID 73 (S): CA 62.770 62.770 62.102 0.668 RESID 73 (S): CB 62.980 62.980 63.037 -0.057 RESID 73 (S): H 7.390 7.390 7.612 -0.222 RESID 74 (V): N 120.390 120.390 118.255 2.135 RESID 74 (V): HA 3.380 3.380 3.510 -0.130 RESID 74 (V): CA 66.800 66.800 66.141 0.659 RESID 74 (V): CB 31.120 31.120 31.147 -0.027 RESID 74 (V): H 7.980 7.980 7.462 0.518 RESID 75 (A): N 121.420 121.420 121.654 -0.234 RESID 75 (A): HA 3.850 3.850 4.026 -0.176 RESID 75 (A): CA 55.330 55.330 55.000 0.330 RESID 75 (A): CB 17.980 17.980 18.234 -0.254 RESID 75 (A): H 8.380 8.380 7.699 0.681 RESID 76 (Q): N 118.530 118.530 119.289 -0.759 RESID 76 (Q): HA 4.080 4.080 3.236 0.844 RESID 76 (Q): CA 57.910 57.910 58.345 -0.435 RESID 76 (Q): H 8.890 8.890 7.600 1.290 RESID 77 (I): HA 3.650 3.650 3.591 0.059 RESID 77 (I): CA 64.500 64.500 64.635 -0.135 RESID 77 (I): CB 38.410 38.410 37.923 0.486 RESID 77 (I): H 7.330 7.330 8.084 -0.754 RESID 78 (A): N 122.510 122.510 121.332 1.178 RESID 78 (A): HA 3.930 3.930 4.323 -0.393 RESID 78 (A): CA 55.190 55.190 54.575 0.614 RESID 78 (A): CB 18.680 18.680 18.819 -0.139 RESID 78 (A): H 8.530 8.530 7.719 0.811 RESID 79 (A): N 116.840 116.840 120.996 -4.156 RESID 79 (A): HA 4.240 4.240 4.022 0.218 RESID 79 (A): CA 53.550 53.550 54.546 -0.996 RESID 79 (A): CB 19.380 19.380 18.218 1.162 RESID 79 (A): H 8.040 8.040 8.660 -0.620 RESID 80 (S): N 113.080 113.080 110.114 2.966 RESID 80 (S): HA 4.210 4.210 4.354 -0.144 RESID 80 (S): CA 60.780 60.780 59.236 1.544 RESID 80 (S): CB 63.880 63.880 63.845 0.035 RESID 80 (S): H 7.650 7.650 7.614 0.036 RESID 81 (Q): N 119.980 119.980 120.214 -0.234 RESID 81 (Q): HA 4.360 4.360 4.425 -0.065 RESID 81 (Q): CA 56.080 56.080 55.297 0.783 RESID 81 (Q): CB 29.520 29.520 30.115 -0.595 RESID 81 (Q): H 7.730 7.730 7.717 0.013 RESID 82 (G): N 107.940 107.940 112.176 -4.236 RESID 82 (G): CA 45.470 45.470 45.147 0.323 RESID 82 (G): H 7.970 7.970 7.986 -0.016 RESID 83 (G): N 108.530 108.530 110.483 -1.953 RESID 83 (G): CA 45.040 45.040 46.446 -1.406 RESID 83 (G): H 8.220 8.220 8.595 -0.375 RESID 84 (D): N 121.660 121.660 120.767 0.893 RESID 84 (D): HA 4.570 4.570 4.793 -0.223 RESID 84 (D): CA 54.090 54.090 52.923 1.167 RESID 84 (D): CB 41.620 41.620 40.303 1.317 RESID 84 (D): H 8.350 8.350 7.738 0.612 RESID 85 (L): N 128.240 128.240 125.172 3.068 RESID 85 (L): HA 4.150 4.150 3.986 0.164 RESID 85 (L): CA 56.950 56.950 57.368 -0.418 RESID 85 (L): CB 42.000 42.000 42.223 -0.223 RESID 85 (L): H 8.730 8.730 8.008 0.722 RESID 86 (G): N 111.510 111.510 105.700 5.810 RESID 86 (G): CA 47.670 47.670 46.708 0.962 RESID 86 (G): H 8.690 8.690 7.943 0.747 RESID 87 (V): N 123.050 123.050 121.657 1.393 RESID 87 (V): HA 3.700 3.700 3.686 0.014 RESID 87 (V): CA 66.180 66.180 65.507 0.673 RESID 87 (V): CB 32.020 32.020 31.907 0.114 RESID 87 (V): H 7.820 7.820 8.672 -0.852 RESID 88 (T): N 116.520 116.520 116.457 0.063 RESID 88 (T): HA 3.680 3.680 3.809 -0.129 RESID 88 (T): CA 66.570 66.570 67.305 -0.735 RESID 88 (T): CB 68.640 68.640 68.140 0.500 RESID 88 (T): H 8.090 8.090 7.715 0.375 RESID 89 (T): N 117.190 117.190 117.323 -0.133 RESID 89 (T): HA 4.210 4.210 3.961 0.249 RESID 89 (T): CA 68.070 68.070 67.479 0.591 RESID 89 (T): H 8.520 8.520 7.808 0.712 RESID 90 (N): N 120.410 120.410 120.447 -0.037 RESID 90 (N): HA 4.420 4.420 4.495 -0.075 RESID 90 (N): CA 56.150 56.150 55.723 0.427 RESID 90 (N): CB 37.880 37.880 37.918 -0.038 RESID 90 (N): H 7.810 7.810 7.771 0.039 RESID 91 (A): N 123.150 123.150 124.181 -1.031 RESID 91 (A): HA 4.320 4.320 4.087 0.233 RESID 91 (A): CA 55.500 55.500 55.239 0.261 RESID 91 (A): CB 18.450 18.450 18.631 -0.181 RESID 91 (A): H 8.070 8.070 8.487 -0.417 RESID 92 (I): N 117.980 117.980 118.736 -0.756 RESID 92 (I): HA 3.940 3.940 3.719 0.221 RESID 92 (I): CA 63.520 63.520 65.375 -1.855 RESID 92 (I): H 8.260 8.260 8.730 -0.470 RESID 93 (A): N 122.650 122.650 123.167 -0.517 RESID 93 (A): HA 4.070 4.070 4.079 -0.009 RESID 93 (A): CA 56.080 56.080 55.780 0.300 RESID 93 (A): CB 18.240 18.240 18.042 0.198 RESID 93 (A): H 8.390 8.390 8.568 -0.178 RESID 94 (D): N 122.060 122.060 119.727 2.333 RESID 94 (D): HA 4.400 4.400 4.323 0.077 RESID 94 (D): CA 57.790 57.790 57.377 0.413 RESID 94 (D): CB 40.140 40.140 40.153 -0.013 RESID 94 (D): H 8.840 8.840 8.273 0.567 RESID 95 (A): N 124.380 124.380 122.263 2.117 RESID 95 (A): HA 4.120 4.120 3.895 0.225 RESID 95 (A): CA 55.220 55.220 54.853 0.367 RESID 95 (A): CB 18.060 18.060 18.039 0.021 RESID 95 (A): H 8.410 8.410 7.352 1.058 RESID 96 (L): N 118.530 118.530 118.054 0.476 RESID 96 (L): HA 4.040 4.040 3.860 0.180 RESID 96 (L): CA 58.020 58.020 58.108 -0.088 RESID 96 (L): CB 43.390 43.390 42.030 1.360 RESID 96 (L): H 8.870 8.870 8.088 0.782 RESID 97 (T): N 117.790 117.790 117.369 0.421 RESID 97 (T): HA 4.540 4.540 4.059 0.481 RESID 97 (T): CA 68.730 68.730 67.540 1.190 RESID 97 (T): CB 68.650 68.650 68.552 0.098 RESID 97 (T): H 8.450 8.450 8.775 -0.325 RESID 98 (S): N 115.210 115.210 117.224 -2.014 RESID 98 (S): HA 4.240 4.240 4.333 -0.093 RESID 98 (S): CA 61.890 61.890 61.688 0.202 RESID 98 (S): CB 63.040 63.040 62.687 0.353 RESID 98 (S): H 7.900 7.900 8.256 -0.356 RESID 99 (A): N 123.150 123.150 125.272 -2.122 RESID 99 (A): HA 4.330 4.330 4.038 0.292 RESID 99 (A): CA 55.330 55.330 54.736 0.595 RESID 99 (A): CB 18.180 18.180 17.800 0.380 RESID 99 (A): H 8.050 8.050 7.711 0.339 RESID 100 (F): N 118.170 118.170 119.275 -1.105 RESID 100 (F): HA 4.210 4.210 4.107 0.103 RESID 100 (F): CA 64.110 64.110 62.145 1.965 RESID 100 (F): CB 39.180 39.180 38.424 0.756 RESID 100 (F): H 8.630 8.630 8.249 0.381 RESID 101 (Y): N 120.660 120.660 115.554 5.106 RESID 101 (Y): HA 3.980 3.980 4.355 -0.375 RESID 101 (Y): CA 62.380 62.380 59.395 2.985 RESID 101 (Y): CB 37.680 37.680 37.580 0.100 RESID 101 (Y): H 8.530 8.530 6.928 1.602 RESID 102 (Q): N 114.920 114.920 116.067 -1.147 RESID 102 (Q): HA 4.070 4.070 4.375 -0.305 RESID 102 (Q): CA 57.860 57.860 57.408 0.452 RESID 102 (Q): CB 29.720 29.720 29.512 0.208 RESID 102 (Q): H 8.340 8.340 8.326 0.014 RESID 103 (T): N 108.790 108.790 109.842 -1.052 RESID 103 (T): HA 4.380 4.380 4.443 -0.063 RESID 103 (T): CA 62.550 62.550 63.818 -1.268 RESID 103 (T): CB 70.160 70.160 70.426 -0.266 RESID 103 (T): H 7.530 7.530 8.349 -0.819 RESID 104 (T): N 112.180 112.180 113.173 -0.993 RESID 104 (T): HA 4.430 4.430 4.457 -0.027 RESID 104 (T): CA 62.230 62.230 62.063 0.167 RESID 104 (T): CB 70.560 70.560 71.467 -0.907 RESID 104 (T): H 8.550 8.550 8.078 0.472 RESID 105 (G): N 109.480 109.480 111.575 -2.095 RESID 105 (G): CA 45.500 45.500 45.213 0.287 RESID 105 (G): H 8.330 8.330 8.486 -0.156 RESID 106 (V): N 119.710 119.710 118.771 0.939 RESID 106 (V): HA 4.170 4.170 4.475 -0.305 RESID 106 (V): CA 60.880 60.880 60.398 0.482 RESID 106 (V): CB 35.010 35.010 35.167 -0.157 RESID 106 (V): H 7.690 7.690 8.060 -0.370 RESID 107 (V): N 125.410 125.410 116.498 8.912 RESID 107 (V): HA 4.000 4.000 4.055 -0.055 RESID 107 (V): CA 63.410 63.410 62.297 1.113 RESID 107 (V): CB 36.500 36.500 31.892 4.608 RESID 107 (V): H 8.480 8.480 8.086 0.394 RESID 108 (N): CA 56.390 56.390 55.483 0.907 RESID 108 (N): CB 37.720 37.720 38.037 -0.317 RESID 109 (S): N 114.880 114.880 116.430 -1.550 RESID 109 (S): HA 4.060 4.060 4.113 -0.053 RESID 109 (S): CA 61.280 61.280 62.124 -0.844 RESID 109 (S): CB 61.880 61.880 62.821 -0.941 RESID 109 (S): H 8.400 8.400 8.556 -0.156 RESID 110 (R): N 124.470 124.470 121.960 2.510 RESID 110 (R): HA 4.040 4.040 4.093 -0.053 RESID 110 (R): CA 59.190 59.190 59.200 -0.010 RESID 110 (R): CB 29.410 29.410 29.871 -0.461 RESID 110 (R): H 7.580 7.580 8.128 -0.548 RESID 111 (F): N 120.720 120.720 119.387 1.333 RESID 111 (F): HA 4.220 4.220 4.368 -0.148 RESID 111 (F): CA 60.480 60.480 61.346 -0.866 RESID 111 (F): CB 39.500 39.500 39.916 -0.416 RESID 111 (F): H 7.470 7.470 7.442 0.028 RESID 112 (I): N 116.540 116.540 119.471 -2.931 RESID 112 (I): HA 3.550 3.550 3.652 -0.102 RESID 112 (I): CA 65.640 65.640 65.706 -0.066 RESID 112 (I): CB 37.570 37.570 37.597 -0.027 RESID 112 (I): H 7.480 7.480 9.243 -1.763 RESID 113 (S): N 115.790 115.790 115.845 -0.055 RESID 113 (S): HA 3.980 3.980 4.011 -0.031 RESID 113 (S): CA 62.450 62.450 62.939 -0.489 RESID 113 (S): CB 62.710 62.710 62.778 -0.068 RESID 113 (S): H 8.280 8.280 8.558 -0.278 RESID 114 (E): N 122.580 122.580 121.399 1.181 RESID 114 (E): HA 3.980 3.980 3.958 0.022 RESID 114 (E): CA 59.560 59.560 59.206 0.354 RESID 114 (E): CB 29.190 29.190 29.416 -0.226 RESID 114 (E): H 8.330 8.330 7.564 0.766 RESID 115 (I): N 120.010 120.010 119.851 0.159 RESID 115 (I): HA 3.610 3.610 3.676 -0.066 RESID 115 (I): CA 65.060 65.060 65.233 -0.173 RESID 115 (I): CB 36.510 36.510 37.662 -1.152 RESID 115 (I): H 7.810 7.810 7.418 0.392 RESID 116 (R): N 119.620 119.620 121.402 -1.782 RESID 116 (R): HA 3.730 3.730 3.851 -0.121 RESID 116 (R): CA 61.190 61.190 60.335 0.855 RESID 116 (R): CB 30.270 30.270 30.246 0.024 RESID 116 (R): H 8.350 8.350 8.745 -0.395 RESID 117 (S): N 115.200 115.200 114.843 0.357 RESID 117 (S): HA 4.140 4.140 4.272 -0.132 RESID 117 (S): CA 61.720 61.720 61.723 -0.003 RESID 117 (S): CB 62.690 62.690 62.849 -0.159 RESID 117 (S): H 7.980 7.980 7.852 0.128 RESID 118 (L): N 123.530 123.530 123.776 -0.246 RESID 118 (L): HA 3.840 3.840 3.989 -0.149 RESID 118 (L): CA 58.050 58.050 58.071 -0.021 RESID 118 (L): CB 42.470 42.470 41.818 0.652 RESID 118 (L): H 8.170 8.170 7.384 0.786 RESID 119 (I): N 119.100 119.100 118.693 0.407 RESID 119 (I): HA 3.510 3.510 3.863 -0.353 RESID 119 (I): CA 66.640 66.640 65.806 0.834 RESID 119 (I): CB 38.010 38.010 37.618 0.392 RESID 119 (I): H 8.380 8.380 8.763 -0.383 RESID 120 (G): N 103.740 103.740 107.266 -3.526 RESID 120 (G): CA 47.380 47.380 46.730 0.650 RESID 120 (G): H 8.170 8.170 7.579 0.591 RESID 121 (M): N 120.940 120.940 122.518 -1.578 RESID 121 (M): HA 4.070 4.070 4.026 0.044 RESID 121 (M): CA 58.730 58.730 58.363 0.367 RESID 121 (M): CB 32.990 32.990 32.315 0.676 RESID 121 (M): H 7.690 7.690 7.512 0.178 RESID 122 (F): N 119.500 119.500 117.415 2.085 RESID 122 (F): HA 4.390 4.390 4.178 0.212 RESID 122 (F): CA 59.720 59.720 61.349 -1.629 RESID 122 (F): CB 38.260 38.260 38.190 0.070 RESID 122 (F): H 8.470 8.470 7.790 0.680 RESID 123 (A): N 122.250 122.250 121.802 0.448 RESID 123 (A): HA 4.200 4.200 4.093 0.107 RESID 123 (A): CA 54.340 54.340 54.645 -0.305 RESID 123 (A): CB 19.140 19.140 18.427 0.713 RESID 123 (A): H 8.360 8.360 7.710 0.650 RESID 124 (Q): N 117.120 117.120 117.846 -0.726 RESID 124 (Q): HA 4.150 4.150 3.963 0.187 RESID 124 (Q): CA 57.170 57.170 58.298 -1.128 RESID 124 (Q): CB 29.040 29.040 28.718 0.322 RESID 124 (Q): H 7.720 7.720 7.715 0.005 RESID 125 (A): N 122.810 122.810 121.790 1.020 RESID 125 (A): HA 4.210 4.210 4.075 0.135 RESID 125 (A): CA 53.650 53.650 54.546 -0.896 RESID 125 (A): CB 18.960 18.960 17.989 0.971 RESID 125 (A): H 7.890 7.890 7.501 0.389 RESID 126 (S): N 113.750 113.750 114.609 -0.859 RESID 126 (S): HA 4.360 4.360 4.138 0.222 RESID 126 (S): CA 59.090 59.090 61.030 -1.940 RESID 126 (S): CB 63.850 63.850 62.857 0.993 RESID 126 (S): H 7.980 7.980 7.795 0.185 RESID 127 (A): N 124.960 124.960 122.329 2.631 RESID 127 (A): HA 4.240 4.240 4.079 0.162 RESID 127 (A): CA 53.170 53.170 54.471 -1.300 RESID 127 (A): CB 19.010 19.010 18.172 0.838 RESID 127 (A): H 7.960 7.960 7.475 0.485 RESID 128 (N): N 116.910 116.910 115.060 1.850 RESID 128 (N): HA 4.630 4.630 4.609 0.021 RESID 128 (N): CA 53.550 53.550 54.795 -1.245 RESID 128 (N): CB 39.180 39.180 38.208 0.972 RESID 128 (N): H 8.100 8.100 7.891 0.209 RESID 129 (D): N 120.680 120.680 118.819 1.861 RESID 129 (D): HA 4.530 4.530 4.449 0.081 RESID 129 (D): CA 54.700 54.700 56.248 -1.548 RESID 129 (D): CB 41.150 41.150 41.065 0.085 RESID 129 (D): H 8.110 8.110 7.604 0.506 RESID 130 (V): N 119.670 119.670 119.572 0.098 RESID 130 (V): HA 3.870 3.870 3.990 -0.120 RESID 130 (V): CA 63.170 63.170 63.267 -0.097 RESID 130 (V): CB 32.410 32.410 32.914 -0.504 RESID 130 (V): H 7.860 7.860 7.490 0.370 RESID 131 (Y): N 122.030 122.030 112.439 9.591 RESID 131 (Y): HA 4.470 4.470 4.561 -0.091 RESID 131 (Y): CA 58.090 58.090 56.365 1.725 RESID 131 (Y): CB 38.450 38.450 39.080 -0.630 RESID 131 (Y): H 8.040 8.040 7.397 0.643 RESID 132 (A): N 124.840 124.840 123.308 1.532 RESID 132 (A): HA 4.220 4.220 4.461 -0.241 RESID 132 (A): CA 52.840 52.840 51.885 0.955 RESID 132 (A): CB 19.240 19.240 18.306 0.934 RESID 132 (A): H 7.920 7.920 8.449 -0.529 RESID 133 (S): N 114.780 114.780 120.373 -5.593 RESID 133 (S): HA 4.340 4.340 4.400 -0.060 RESID 133 (S): CA 58.410 58.410 57.903 0.507 RESID 133 (S): CB 64.040 64.040 64.106 -0.066 RESID 133 (S): H 8.100 8.100 8.023 0.077 N HA C CA CB H RESID 4 (Q): -0.492 0.181 ----- -1.419 0.428 -0.232 RESID 5 (A): 4.527 -0.236 ----- 0.931 -0.951 0.740 RESID 6 (N): -1.358 -0.136 ----- -0.736 -1.011 -0.241 RESID 7 (T): 5.228 0.210 ----- -0.844 -1.146 0.405 RESID 8 (P): ----- -0.426 ----- ----- ----- ----- RESID 9 (W): 0.068 0.167 ----- -4.025 1.314 0.548 RESID 10 (S): -4.440 0.376 ----- 0.047 0.393 0.076 RESID 11 (S): -0.573 -0.056 ----- 0.054 0.456 0.188 RESID 12 (K): -5.755 -0.070 ----- 0.830 -0.418 -0.864 RESID 13 (A): -1.571 0.063 ----- 0.402 0.045 0.260 RESID 14 (N): 2.269 -0.028 ----- 0.783 0.918 -0.328 RESID 15 (A): 2.340 0.297 ----- 1.104 1.100 0.690 RESID 16 (D): -2.075 0.116 ----- 0.204 1.981 0.741 RESID 17 (A): -1.188 0.091 ----- 0.099 0.036 0.135 RESID 18 (F): 1.633 -0.282 ----- 0.452 0.422 1.057 RESID 19 (I): 0.487 0.330 ----- -0.395 -0.203 0.238 RESID 20 (N): -1.798 -0.029 ----- 0.627 -0.033 -0.411 RESID 21 (S): 1.245 -0.025 ----- 1.588 0.129 -0.281 RESID 22 (F): 0.658 -0.287 ----- -0.489 -0.588 0.740 RESID 23 (I): -1.169 -0.492 ----- -0.983 -0.689 -0.149 RESID 24 (S): -0.453 0.044 ----- 0.450 -0.056 -0.513 RESID 25 (A): -0.099 -0.107 ----- 0.775 -0.017 0.626 RESID 26 (A): -0.259 -0.070 ----- 1.201 -1.734 0.357 RESID 27 (S): 3.769 -0.113 ----- 0.560 -0.452 0.178 RESID 28 (N): 2.262 -0.291 ----- 1.487 0.121 -0.001 RESID 29 (T): -6.986 -0.220 ----- 0.523 1.756 -0.167 RESID 30 (G): -0.740 ----- ----- 1.240 ----- -0.476 RESID 31 (S): -0.126 -0.246 ----- 2.028 -0.243 -0.173 RESID 32 (F): -3.456 0.336 ----- -1.601 3.140 -0.031 RESID 33 (S): 3.307 0.100 ----- -2.095 1.459 1.246 RESID 34 (Q): -0.279 0.049 ----- -0.121 -0.281 0.079 RESID 35 (D): 0.031 -0.037 ----- -0.115 1.159 -0.356 RESID 36 (Q): -0.502 -0.121 ----- 0.759 0.946 -0.112 RESID 37 (M): -1.396 0.232 ----- -2.557 -3.165 0.325 RESID 38 (E): 1.925 0.108 ----- -0.078 -0.535 0.559 RESID 39 (N): 1.791 0.055 ----- 0.267 -0.307 0.241 RESID 40 (M): 2.544 -0.258 ----- 0.426 1.648 0.893 RESID 41 (S): 1.505 ----- ----- 0.929 ----- -0.005 RESID 42 (L): 4.719 -0.618 ----- 2.628 ----- 0.876 RESID 43 (I): 4.141 -0.138 ----- -3.169 1.159 0.314 RESID 44 (G): -3.402 ----- ----- 1.133 ----- -0.176 RESID 45 (N): -3.032 -0.190 ----- 0.578 -1.051 -0.245 RESID 46 (T): 1.242 0.320 ----- -3.550 1.104 0.261 RESID 47 (L): -0.244 ----- ----- 4.705 0.257 0.521 RESID 48 (M): 8.644 0.026 ----- 2.162 ----- 0.619 RESID 49 (A): ----- 0.060 ----- -2.042 1.340 -0.273 RESID 50 (A): 1.550 0.057 ----- -0.195 -0.140 0.054 RESID 51 (M): 3.424 ----- ----- 2.923 -1.547 0.791 RESID 52 (D): -0.527 0.054 ----- -0.224 1.012 -0.114 RESID 53 (N): -0.825 0.122 ----- -0.589 1.075 -0.420 RESID 54 (M): 2.511 -0.023 ----- 0.931 0.595 -0.082 RESID 55 (G): 4.129 ----- ----- 1.436 ----- 0.272 RESID 56 (G): 0.205 ----- ----- 0.440 ----- -0.158 RESID 57 (R): 2.235 -0.223 ----- 0.630 -1.450 -0.083 RESID 58 (I): 0.130 -0.489 ----- 3.080 -1.884 -0.048 RESID 59 (T): -1.302 -0.099 ----- -0.317 0.156 -1.503 RESID 61 (S): ----- -0.010 ----- 0.213 ----- ----- RESID 62 (K): 3.391 ----- ----- 0.563 ----- -0.444 RESID 63 (L): -1.548 -0.068 ----- 0.336 -0.704 -0.157 RESID 64 (Q): -2.768 -0.046 ----- -0.385 0.180 -0.136 RESID 65 (A): 0.865 -0.096 ----- 0.791 -0.753 -0.060 RESID 66 (L): ----- -0.337 ----- -0.581 -1.913 0.035 RESID 67 (D): -0.104 0.227 ----- 1.376 0.923 -0.309 RESID 68 (M): -2.530 -0.299 ----- -1.482 ----- 0.615 RESID 69 (A): 2.612 0.049 ----- 0.221 -0.457 0.713 RESID 70 (F): -0.285 -0.055 ----- 0.687 0.895 0.047 RESID 71 (A): -0.521 -0.392 ----- 0.056 2.119 1.122 RESID 72 (S): -2.688 -0.233 ----- 1.217 -0.060 0.932 RESID 73 (S): -0.883 0.076 ----- 0.668 -0.057 -0.222 RESID 74 (V): 2.135 -0.130 ----- 0.659 -0.027 0.518 RESID 75 (A): -0.234 -0.176 ----- 0.330 -0.254 0.681 RESID 76 (Q): -0.759 0.844 ----- -0.435 ----- 1.290 RESID 77 (I): ----- 0.059 ----- -0.135 0.486 -0.754 RESID 78 (A): 1.178 -0.393 ----- 0.614 -0.139 0.811 RESID 79 (A): -4.156 0.218 ----- -0.996 1.162 -0.620 RESID 80 (S): 2.966 -0.144 ----- 1.544 0.035 0.036 RESID 81 (Q): -0.234 -0.065 ----- 0.783 -0.595 0.013 RESID 82 (G): -4.236 ----- ----- 0.323 ----- -0.016 RESID 83 (G): -1.953 ----- ----- -1.406 ----- -0.375 RESID 84 (D): 0.893 -0.223 ----- 1.167 1.317 0.612 RESID 85 (L): 3.068 0.164 ----- -0.418 -0.223 0.722 RESID 86 (G): 5.810 ----- ----- 0.962 ----- 0.747 RESID 87 (V): 1.393 0.014 ----- 0.673 0.114 -0.852 RESID 88 (T): 0.063 -0.129 ----- -0.735 0.500 0.375 RESID 89 (T): -0.133 0.249 ----- 0.591 ----- 0.712 RESID 90 (N): -0.037 -0.075 ----- 0.427 -0.038 0.039 RESID 91 (A): -1.031 0.233 ----- 0.261 -0.181 -0.417 RESID 92 (I): -0.756 0.221 ----- -1.855 ----- -0.470 RESID 93 (A): -0.517 -0.009 ----- 0.300 0.198 -0.178 RESID 94 (D): 2.333 0.077 ----- 0.413 -0.013 0.567 RESID 95 (A): 2.117 0.225 ----- 0.367 0.021 1.058 RESID 96 (L): 0.476 0.180 ----- -0.088 1.360 0.782 RESID 97 (T): 0.421 0.481 ----- 1.190 0.098 -0.325 RESID 98 (S): -2.014 -0.093 ----- 0.202 0.353 -0.356 RESID 99 (A): -2.122 0.292 ----- 0.595 0.380 0.339 RESID 100 (F): -1.105 0.103 ----- 1.965 0.756 0.381 RESID 101 (Y): 5.106 -0.375 ----- 2.985 0.100 1.602 RESID 102 (Q): -1.147 -0.305 ----- 0.452 0.208 0.014 RESID 103 (T): -1.052 -0.063 ----- -1.268 -0.266 -0.819 RESID 104 (T): -0.993 -0.027 ----- 0.167 -0.907 0.472 RESID 105 (G): -2.095 ----- ----- 0.287 ----- -0.156 RESID 106 (V): 0.939 -0.305 ----- 0.482 -0.157 -0.370 RESID 107 (V): 8.912 -0.055 ----- 1.113 4.608 0.394 RESID 108 (N): ----- ----- ----- 0.907 -0.317 ----- RESID 109 (S): -1.550 -0.053 ----- -0.844 -0.941 -0.156 RESID 110 (R): 2.510 -0.053 ----- -0.010 -0.461 -0.548 RESID 111 (F): 1.333 -0.148 ----- -0.866 -0.416 0.028 RESID 112 (I): -2.931 -0.102 ----- -0.066 -0.027 -1.763 RESID 113 (S): -0.055 -0.031 ----- -0.489 -0.068 -0.278 RESID 114 (E): 1.181 0.022 ----- 0.354 -0.226 0.766 RESID 115 (I): 0.159 -0.066 ----- -0.173 -1.152 0.392 RESID 116 (R): -1.782 -0.121 ----- 0.855 0.024 -0.395 RESID 117 (S): 0.357 -0.132 ----- -0.003 -0.159 0.128 RESID 118 (L): -0.246 -0.149 ----- -0.021 0.652 0.786 RESID 119 (I): 0.407 -0.353 ----- 0.834 0.392 -0.383 RESID 120 (G): -3.526 ----- ----- 0.650 ----- 0.591 RESID 121 (M): -1.578 0.044 ----- 0.367 0.676 0.178 RESID 122 (F): 2.085 0.212 ----- -1.629 0.070 0.680 RESID 123 (A): 0.448 0.107 ----- -0.305 0.713 0.650 RESID 124 (Q): -0.726 0.187 ----- -1.128 0.322 0.005 RESID 125 (A): 1.020 0.135 ----- -0.896 0.971 0.389 RESID 126 (S): -0.859 0.222 ----- -1.940 0.993 0.185 RESID 127 (A): 2.631 0.162 ----- -1.300 0.838 0.485 RESID 128 (N): 1.850 0.021 ----- -1.245 0.972 0.209 RESID 129 (D): 1.861 0.081 ----- -1.548 0.085 0.506 RESID 130 (V): 0.098 -0.120 ----- -0.097 -0.504 0.370 RESID 131 (Y): 9.591 -0.091 ----- 1.725 -0.630 0.643 RESID 132 (A): 1.532 -0.241 ----- 0.955 0.934 -0.529 RESID 133 (S): -5.593 -0.060 ----- 0.507 -0.066 0.077 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 124 Average Difference: -0.347 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 133 Average Difference: 0.001 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 129 Average Difference: -0.183 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 110 Average Difference: -0.164 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 127 Average Difference: -0.147 +/- 0.540 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 108.508 -0.358 RESID 3 (G): CA 45.500 45.500 44.778 0.722 RESID 3 (G): H 8.270 8.270 8.178 0.092 RESID 4 (Q): N 119.700 119.700 118.724 0.976 RESID 4 (Q): HA 4.210 4.210 4.605 -0.395 RESID 4 (Q): CA 55.900 55.900 54.740 1.160 RESID 4 (Q): CB 29.490 29.490 30.215 -0.725 RESID 4 (Q): H 8.140 8.140 8.395 -0.255 RESID 5 (A): N 124.130 124.130 123.692 0.438 RESID 5 (A): HA 4.170 4.170 4.547 -0.377 RESID 5 (A): CA 52.880 52.880 51.522 1.358 RESID 5 (A): CB 19.220 19.220 20.886 -1.666 RESID 5 (A): H 8.180 8.180 8.172 0.008 RESID 6 (N): N 118.550 118.550 118.153 0.397 RESID 6 (N): HA 4.500 4.500 4.511 -0.011 RESID 6 (N): CA 52.600 52.600 54.346 -1.746 RESID 6 (N): CB 37.980 37.980 39.059 -1.079 RESID 6 (N): H 8.340 8.340 8.776 -0.436 RESID 7 (T): N 115.300 115.300 108.378 6.922 RESID 7 (T): HA 4.580 4.580 4.115 0.465 RESID 7 (T): CA 56.790 56.790 58.887 -2.097 RESID 7 (T): CB 69.250 69.250 69.249 0.001 RESID 7 (T): H 7.480 7.480 7.074 0.406 RESID 8 (P): HA 3.830 3.830 4.190 -0.360 RESID 9 (W): N 113.180 113.180 115.878 -2.698 RESID 9 (W): HA 4.810 4.810 4.527 0.283 RESID 9 (W): CA 52.900 52.900 55.959 -3.059 RESID 9 (W): CB 28.760 28.760 27.300 1.460 RESID 9 (W): H 7.190 7.190 6.733 0.457 RESID 10 (S): N 110.440 110.440 114.570 -4.130 RESID 10 (S): HA 4.710 4.710 4.518 0.192 RESID 10 (S): CA 59.760 59.760 58.440 1.320 RESID 10 (S): CB 63.220 63.220 63.940 -0.720 RESID 10 (S): H 7.200 7.200 7.244 -0.044 RESID 11 (S): N 112.000 112.000 115.134 -3.134 RESID 11 (S): HA 4.520 4.520 4.669 -0.149 RESID 11 (S): CA 56.930 56.930 56.971 -0.041 RESID 11 (S): CB 65.850 65.850 65.981 -0.131 RESID 11 (S): H 7.460 7.460 7.314 0.146 RESID 12 (K): N 120.310 120.310 124.556 -4.246 RESID 12 (K): HA 3.940 3.940 4.045 -0.105 RESID 12 (K): CA 60.630 60.630 60.149 0.481 RESID 12 (K): CB 32.100 32.100 32.624 -0.525 RESID 12 (K): H 7.990 7.990 8.767 -0.777 RESID 13 (A): N 119.830 119.830 119.475 0.355 RESID 13 (A): HA 4.160 4.160 4.223 -0.063 RESID 13 (A): CA 55.080 55.080 54.728 0.352 RESID 13 (A): CB 18.150 18.150 18.601 -0.451 RESID 13 (A): H 8.360 8.360 8.138 0.222 RESID 14 (N): N 119.060 119.060 117.055 2.005 RESID 14 (N): HA 4.360 4.360 4.408 -0.048 RESID 14 (N): CA 56.140 56.140 55.450 0.690 RESID 14 (N): CB 38.290 38.290 37.299 0.991 RESID 14 (N): H 7.960 7.960 8.175 -0.215 RESID 15 (A): N 125.510 125.510 123.741 1.769 RESID 15 (A): HA 4.340 4.340 3.892 0.448 RESID 15 (A): CA 55.870 55.870 54.992 0.878 RESID 15 (A): CB 19.550 19.550 18.680 0.870 RESID 15 (A): H 8.440 8.440 7.787 0.653 RESID 16 (D): N 118.080 118.080 119.823 -1.743 RESID 16 (D): HA 4.360 4.360 4.244 0.116 RESID 16 (D): CA 57.350 57.350 57.320 0.030 RESID 16 (D): CB 42.310 42.310 40.139 2.171 RESID 16 (D): H 8.390 8.390 7.747 0.643 RESID 17 (A): N 120.350 120.350 122.018 -1.668 RESID 17 (A): HA 4.110 4.110 3.951 0.159 RESID 17 (A): CA 55.100 55.100 55.212 -0.112 RESID 17 (A): CB 18.280 18.280 18.477 -0.197 RESID 17 (A): H 7.650 7.650 7.560 0.090 RESID 18 (F): N 121.310 121.310 120.113 1.197 RESID 18 (F): HA 3.770 3.770 4.204 -0.434 RESID 18 (F): CA 62.180 62.180 60.952 1.228 RESID 18 (F): CB 39.620 39.620 39.371 0.249 RESID 18 (F): H 8.650 8.650 7.557 1.093 RESID 19 (I): N 119.770 119.770 119.244 0.526 RESID 19 (I): HA 3.460 3.460 3.112 0.348 RESID 19 (I): CA 65.010 65.010 63.108 1.902 RESID 19 (I): CB 37.210 37.210 36.300 0.909 RESID 19 (I): H 8.920 8.920 8.226 0.694 RESID 20 (N): N 116.910 116.910 119.469 -2.559 RESID 20 (N): HA 4.370 4.370 4.390 -0.020 RESID 20 (N): CA 57.100 57.100 56.619 0.481 RESID 20 (N): CB 38.330 38.330 38.369 -0.039 RESID 20 (N): H 8.440 8.440 8.598 -0.158 RESID 21 (S): N 117.000 117.000 116.505 0.495 RESID 21 (S): HA 4.120 4.120 4.123 -0.003 RESID 21 (S): CA 62.690 62.690 61.370 1.320 RESID 21 (S): CB 62.800 62.800 62.786 0.014 RESID 21 (S): H 8.130 8.130 8.567 -0.437 RESID 22 (F): N 124.180 124.180 123.267 0.913 RESID 22 (F): HA 3.970 3.970 4.206 -0.236 RESID 22 (F): CA 60.920 60.920 61.191 -0.271 RESID 22 (F): CB 38.380 38.380 39.186 -0.806 RESID 22 (F): H 8.530 8.530 7.554 0.976 RESID 23 (I): N 120.160 120.160 121.186 -1.026 RESID 23 (I): HA 3.030 3.030 3.667 -0.637 RESID 23 (I): CA 64.560 64.560 65.305 -0.745 RESID 23 (I): CB 37.200 37.200 37.819 -0.619 RESID 23 (I): H 8.600 8.600 7.844 0.756 RESID 24 (S): N 114.900 114.900 115.429 -0.529 RESID 24 (S): HA 4.050 4.050 4.137 -0.087 RESID 24 (S): CA 61.790 61.790 61.823 -0.033 RESID 24 (S): CB 62.840 62.840 62.398 0.442 RESID 24 (S): H 7.890 7.890 7.954 -0.064 RESID 25 (A): N 123.190 123.190 123.224 -0.034 RESID 25 (A): HA 4.080 4.080 4.074 0.006 RESID 25 (A): CA 55.170 55.170 54.500 0.670 RESID 25 (A): CB 18.210 18.210 18.270 -0.060 RESID 25 (A): H 8.100 8.100 7.872 0.228 RESID 26 (A): N 122.040 122.040 121.498 0.542 RESID 26 (A): HA 4.100 4.100 4.018 0.082 RESID 26 (A): CA 55.550 55.550 54.072 1.478 RESID 26 (A): CB 16.390 16.390 17.916 -1.526 RESID 26 (A): H 8.850 8.850 8.124 0.726 RESID 27 (S): N 116.720 116.720 113.009 3.711 RESID 27 (S): HA 4.160 4.160 4.284 -0.124 RESID 27 (S): CA 62.110 62.110 60.566 1.544 RESID 27 (S): CB 62.930 62.930 63.345 -0.415 RESID 27 (S): H 8.550 8.550 8.235 0.315 RESID 28 (N): N 117.810 117.810 115.669 2.141 RESID 28 (N): HA 4.590 4.590 4.841 -0.251 RESID 28 (N): CA 54.810 54.810 53.414 1.396 RESID 28 (N): CB 39.030 39.030 39.324 -0.294 RESID 28 (N): H 7.680 7.680 7.713 -0.033 RESID 29 (T): N 109.080 109.080 115.415 -6.335 RESID 29 (T): HA 4.170 4.170 4.377 -0.207 RESID 29 (T): CA 64.530 64.530 64.316 0.214 RESID 29 (T): CB 71.260 71.260 69.484 1.776 RESID 29 (T): H 7.570 7.570 7.640 -0.070 RESID 30 (G): N 108.750 108.750 110.149 -1.399 RESID 30 (G): CA 46.210 46.210 44.868 1.342 RESID 30 (G): H 7.550 7.550 7.902 -0.352 RESID 31 (S): N 114.870 114.870 114.401 0.469 RESID 31 (S): HA 4.120 4.120 4.497 -0.377 RESID 31 (S): CA 59.750 59.750 57.473 2.277 RESID 31 (S): CB 64.020 64.020 64.463 -0.443 RESID 31 (S): H 7.820 7.820 7.848 -0.028 RESID 32 (F): N 117.840 117.840 122.470 -4.630 RESID 32 (F): HA 4.860 4.860 4.495 0.365 RESID 32 (F): CA 56.460 56.460 59.062 -2.602 RESID 32 (F): CB 41.230 41.230 38.123 3.107 RESID 32 (F): H 8.140 8.140 7.905 0.235 RESID 33 (S): N 120.050 120.050 120.982 -0.932 RESID 33 (S): HA 4.470 4.470 4.528 -0.058 RESID 33 (S): CA 56.880 56.880 57.874 -0.994 RESID 33 (S): CB 65.740 65.740 64.757 0.983 RESID 33 (S): H 9.410 9.410 9.632 -0.222 RESID 34 (Q): N 121.440 121.440 120.767 0.673 RESID 34 (Q): HA 3.980 3.980 3.992 -0.012 RESID 34 (Q): CA 59.610 59.610 59.969 -0.359 RESID 34 (Q): CB 28.160 28.160 28.443 -0.283 RESID 34 (Q): H 9.000 9.000 8.945 0.055 RESID 35 (D): N 118.150 118.150 118.369 -0.219 RESID 35 (D): HA 4.370 4.370 4.428 -0.058 RESID 35 (D): CA 57.470 57.470 57.058 0.412 RESID 35 (D): CB 41.150 41.150 40.230 0.920 RESID 35 (D): H 8.390 8.390 8.163 0.227 RESID 36 (Q): N 118.280 118.280 119.351 -1.071 RESID 36 (Q): HA 3.990 3.990 4.110 -0.120 RESID 36 (Q): CA 59.370 59.370 58.509 0.861 RESID 36 (Q): CB 29.930 29.930 28.971 0.959 RESID 36 (Q): H 7.690 7.690 7.597 0.093 RESID 37 (M): N 117.430 117.430 116.560 0.870 RESID 37 (M): HA 4.260 4.260 4.217 0.043 RESID 37 (M): CA 56.600 56.600 56.087 0.513 RESID 37 (M): CB 29.410 29.410 31.709 -2.299 RESID 37 (M): H 8.320 8.320 8.590 -0.270 RESID 38 (E): N 122.270 122.270 120.085 2.185 RESID 38 (E): HA 3.990 3.990 3.917 0.073 RESID 38 (E): CA 59.610 59.610 59.756 -0.146 RESID 38 (E): CB 29.090 29.090 29.331 -0.241 RESID 38 (E): H 8.480 8.480 7.758 0.722 RESID 39 (N): N 119.510 119.510 117.693 1.817 RESID 39 (N): HA 4.480 4.480 4.412 0.068 RESID 39 (N): CA 56.050 56.050 55.917 0.133 RESID 39 (N): CB 37.780 37.780 37.864 -0.084 RESID 39 (N): H 7.910 7.910 7.814 0.096 RESID 40 (M): N 121.400 121.400 116.612 4.788 RESID 40 (M): HA 3.810 3.810 4.068 -0.258 RESID 40 (M): CA 59.960 59.960 59.669 0.291 RESID 40 (M): CB 34.010 34.010 32.225 1.785 RESID 40 (M): H 8.570 8.570 7.427 1.143 RESID 41 (S): N 115.230 115.230 112.757 2.473 RESID 41 (S): CA 61.850 61.850 60.814 1.036 RESID 41 (S): H 7.970 7.970 7.582 0.388 RESID 42 (L): N 123.360 123.360 120.936 2.424 RESID 42 (L): HA 3.710 3.710 4.381 -0.671 RESID 42 (L): CA 58.180 58.180 55.641 2.539 RESID 42 (L): H 8.160 8.160 7.380 0.780 RESID 43 (I): N 120.360 120.360 116.024 4.336 RESID 43 (I): HA 4.170 4.170 4.312 -0.142 RESID 43 (I): CA 56.880 56.880 60.188 -3.308 RESID 43 (I): CB 42.050 42.050 41.530 0.520 RESID 43 (I): H 7.890 7.890 7.627 0.263 RESID 44 (G): N 108.000 108.000 111.399 -3.399 RESID 44 (G): CA 48.330 48.330 47.581 0.749 RESID 44 (G): H 8.620 8.620 8.644 -0.024 RESID 45 (N): N 119.280 119.280 122.550 -3.270 RESID 45 (N): HA 4.410 4.410 4.539 -0.129 RESID 45 (N): CA 56.450 56.450 56.087 0.363 RESID 45 (N): CB 37.470 37.470 38.427 -0.957 RESID 45 (N): H 8.220 8.220 8.846 -0.626 RESID 46 (T): N 117.950 117.950 116.329 1.621 RESID 46 (T): HA 4.350 4.350 4.093 0.257 RESID 46 (T): CA 62.540 62.540 66.317 -3.777 RESID 46 (T): CB 69.950 69.950 68.607 1.343 RESID 46 (T): H 8.030 8.030 8.438 -0.408 RESID 47 (L): N 122.190 122.190 121.346 0.844 RESID 47 (L): CA 62.620 62.620 58.044 4.576 RESID 47 (L): CB 41.990 41.990 41.424 0.566 RESID 47 (L): H 7.910 7.910 7.388 0.522 RESID 48 (M): N 124.700 124.700 116.894 7.806 RESID 48 (M): HA 4.120 4.120 4.028 0.092 RESID 48 (M): CA 59.230 59.230 58.931 0.299 RESID 48 (M): H 8.250 8.250 7.562 0.688 RESID 49 (A): HA 4.170 4.170 4.074 0.096 RESID 49 (A): CA 52.590 52.590 54.769 -2.179 RESID 49 (A): CB 19.440 19.440 17.849 1.591 RESID 49 (A): H 7.580 7.580 7.930 -0.350 RESID 50 (A): N 123.320 123.320 121.135 2.185 RESID 50 (A): HA 4.140 4.140 4.091 0.049 RESID 50 (A): CA 54.850 54.850 54.680 0.170 RESID 50 (A): CB 18.140 18.140 18.133 0.007 RESID 50 (A): H 7.860 7.860 7.935 -0.075 RESID 51 (M): N 119.320 119.320 117.546 1.774 RESID 51 (M): CA 59.580 59.580 59.101 0.479 RESID 51 (M): CB 29.030 29.030 31.903 -2.873 RESID 51 (M): H 8.390 8.390 7.823 0.567 RESID 52 (D): N 119.990 119.990 120.469 -0.479 RESID 52 (D): HA 4.460 4.460 4.407 0.053 RESID 52 (D): CA 56.660 56.660 57.020 -0.360 RESID 52 (D): CB 40.860 40.860 39.878 0.982 RESID 52 (D): H 7.860 7.860 8.085 -0.225 RESID 53 (N): N 117.480 117.480 118.179 -0.699 RESID 53 (N): HA 4.620 4.620 4.538 0.082 RESID 53 (N): CA 54.400 54.400 54.949 -0.549 RESID 53 (N): CB 39.160 39.160 38.152 1.008 RESID 53 (N): H 7.850 7.850 8.349 -0.499 RESID 54 (M): N 118.520 118.520 116.537 1.983 RESID 54 (M): HA 4.250 4.250 4.281 -0.031 RESID 54 (M): CA 57.250 57.250 56.112 1.138 RESID 54 (M): CB 33.180 33.180 32.234 0.946 RESID 54 (M): H 7.780 7.780 7.871 -0.091 RESID 55 (G): N 107.550 107.550 104.242 3.308 RESID 55 (G): CA 46.270 46.270 45.052 1.218 RESID 55 (G): H 7.980 7.980 7.645 0.335 RESID 56 (G): N 107.940 107.940 107.469 0.471 RESID 56 (G): CA 45.440 45.440 44.953 0.487 RESID 56 (G): H 8.380 8.380 8.373 0.007 RESID 57 (R): N 121.290 121.290 119.030 2.260 RESID 57 (R): HA 4.420 4.420 4.670 -0.250 RESID 57 (R): CA 55.310 55.310 54.715 0.596 RESID 57 (R): CB 30.330 30.330 31.628 -1.298 RESID 57 (R): H 7.820 7.820 7.972 -0.152 RESID 58 (I): N 124.370 124.370 123.936 0.434 RESID 58 (I): HA 3.980 3.980 4.364 -0.384 RESID 58 (I): CA 62.090 62.090 59.071 3.019 RESID 58 (I): CB 37.880 37.880 39.348 -1.468 RESID 58 (I): H 8.340 8.340 8.376 -0.036 RESID 59 (T): N 116.580 116.580 117.992 -1.412 RESID 59 (T): HA 4.770 4.770 4.770 0.000 RESID 59 (T): CA 58.630 58.630 58.891 -0.260 RESID 59 (T): CB 69.270 69.270 71.247 -1.977 RESID 59 (T): H 6.790 6.790 8.181 -1.391 RESID 61 (S): HA 4.290 4.290 4.319 -0.029 RESID 61 (S): CA 61.130 61.130 60.634 0.496 RESID 62 (K): N 124.450 124.450 121.438 3.012 RESID 62 (K): CA 59.700 59.700 58.557 1.143 RESID 62 (K): H 7.580 7.580 7.862 -0.282 RESID 63 (L): N 118.100 118.100 121.277 -3.177 RESID 63 (L): HA 3.920 3.920 4.011 -0.091 RESID 63 (L): CA 58.270 58.270 57.875 0.395 RESID 63 (L): CB 41.220 41.220 41.717 -0.497 RESID 63 (L): H 7.830 7.830 8.314 -0.484 RESID 64 (Q): N 116.980 116.980 118.223 -1.243 RESID 64 (Q): HA 4.070 4.070 3.843 0.227 RESID 64 (Q): CA 58.850 58.850 58.984 -0.134 RESID 64 (Q): CB 28.710 28.710 28.383 0.327 RESID 64 (Q): H 7.840 7.840 8.122 -0.282 RESID 65 (A): N 121.530 121.530 120.935 0.595 RESID 65 (A): HA 4.040 4.040 4.098 -0.058 RESID 65 (A): CA 55.270 55.270 54.800 0.470 RESID 65 (A): CB 17.700 17.700 18.262 -0.562 RESID 65 (A): H 7.510 7.510 7.970 -0.460 RESID 66 (L): HA 3.600 3.600 4.036 -0.436 RESID 66 (L): CA 58.030 58.030 57.503 0.527 RESID 66 (L): CB 39.950 39.950 41.934 -1.984 RESID 66 (L): H 7.660 7.660 7.685 -0.025 RESID 67 (D): N 119.370 119.370 120.076 -0.706 RESID 67 (D): HA 4.410 4.410 4.172 0.238 RESID 67 (D): CA 58.340 58.340 57.129 1.212 RESID 67 (D): CB 40.740 40.740 40.235 0.505 RESID 67 (D): H 8.470 8.470 7.851 0.619 RESID 68 (M): N 116.880 116.880 118.183 -1.303 RESID 68 (M): HA 3.780 3.780 4.150 -0.370 RESID 68 (M): CA 57.890 57.890 59.548 -1.658 RESID 68 (M): H 7.980 7.980 7.467 0.513 RESID 69 (A): N 125.040 125.040 122.862 2.178 RESID 69 (A): HA 4.080 4.080 4.049 0.031 RESID 69 (A): CA 55.240 55.240 55.005 0.235 RESID 69 (A): CB 17.630 17.630 18.180 -0.550 RESID 69 (A): H 8.300 8.300 7.519 0.781 RESID 70 (F): N 118.720 118.720 119.236 -0.516 RESID 70 (F): HA 3.930 3.930 4.119 -0.189 RESID 70 (F): CA 62.040 62.040 61.128 0.912 RESID 70 (F): CB 39.820 39.820 39.084 0.736 RESID 70 (F): H 8.490 8.490 8.383 0.107 RESID 71 (A): N 119.680 119.680 120.310 -0.630 RESID 71 (A): HA 3.590 3.590 3.811 -0.221 RESID 71 (A): CA 55.520 55.520 55.127 0.393 RESID 71 (A): CB 19.660 19.660 17.826 1.834 RESID 71 (A): H 8.970 8.970 7.741 1.229 RESID 72 (S): N 110.850 110.850 114.985 -4.135 RESID 72 (S): HA 4.050 4.050 4.154 -0.104 RESID 72 (S): CA 62.460 62.460 61.652 0.808 RESID 72 (S): CB 62.430 62.430 63.132 -0.702 RESID 72 (S): H 8.560 8.560 7.668 0.892 RESID 73 (S): N 117.780 117.780 117.998 -0.218 RESID 73 (S): HA 4.100 4.100 4.106 -0.006 RESID 73 (S): CA 62.770 62.770 61.548 1.222 RESID 73 (S): CB 62.980 62.980 62.904 0.076 RESID 73 (S): H 7.390 7.390 7.666 -0.276 RESID 74 (V): N 120.390 120.390 118.640 1.750 RESID 74 (V): HA 3.380 3.380 3.410 -0.030 RESID 74 (V): CA 66.800 66.800 65.664 1.136 RESID 74 (V): CB 31.120 31.120 30.933 0.187 RESID 74 (V): H 7.980 7.980 7.483 0.497 RESID 75 (A): N 121.420 121.420 121.216 0.204 RESID 75 (A): HA 3.850 3.850 3.890 -0.040 RESID 75 (A): CA 55.330 55.330 54.733 0.597 RESID 75 (A): CB 17.980 17.980 17.944 0.036 RESID 75 (A): H 8.380 8.380 7.579 0.801 RESID 76 (Q): N 118.530 118.530 119.295 -0.765 RESID 76 (Q): HA 4.080 4.080 3.558 0.522 RESID 76 (Q): CA 57.910 57.910 58.548 -0.638 RESID 76 (Q): H 8.890 8.890 7.361 1.529 RESID 77 (I): HA 3.650 3.650 3.548 0.102 RESID 77 (I): CA 64.500 64.500 64.816 -0.315 RESID 77 (I): CB 38.410 38.410 37.749 0.661 RESID 77 (I): H 7.330 7.330 8.254 -0.924 RESID 78 (A): N 122.510 122.510 121.356 1.154 RESID 78 (A): HA 3.930 3.930 4.314 -0.384 RESID 78 (A): CA 55.190 55.190 55.076 0.114 RESID 78 (A): CB 18.680 18.680 18.476 0.204 RESID 78 (A): H 8.530 8.530 7.731 0.799 RESID 79 (A): N 116.840 116.840 120.775 -3.935 RESID 79 (A): HA 4.240 4.240 4.002 0.238 RESID 79 (A): CA 53.550 53.550 54.473 -0.923 RESID 79 (A): CB 19.380 19.380 18.043 1.337 RESID 79 (A): H 8.040 8.040 8.406 -0.366 RESID 80 (S): N 113.080 113.080 112.636 0.444 RESID 80 (S): HA 4.210 4.210 4.299 -0.089 RESID 80 (S): CA 60.780 60.780 59.593 1.187 RESID 80 (S): CB 63.880 63.880 63.118 0.762 RESID 80 (S): H 7.650 7.650 8.042 -0.392 RESID 81 (Q): N 119.980 119.980 119.801 0.179 RESID 81 (Q): HA 4.360 4.360 4.050 0.310 RESID 81 (Q): CA 56.080 56.080 57.983 -1.903 RESID 81 (Q): CB 29.520 29.520 28.964 0.556 RESID 81 (Q): H 7.730 7.730 7.954 -0.224 RESID 82 (G): N 107.940 107.940 105.712 2.228 RESID 82 (G): CA 45.470 45.470 44.888 0.582 RESID 82 (G): H 7.970 7.970 8.199 -0.229 RESID 83 (G): N 108.530 108.530 108.452 0.078 RESID 83 (G): CA 45.040 45.040 44.084 0.956 RESID 83 (G): H 8.220 8.220 7.838 0.382 RESID 84 (D): N 121.660 121.660 119.836 1.824 RESID 84 (D): HA 4.570 4.570 4.569 0.001 RESID 84 (D): CA 54.090 54.090 53.774 0.316 RESID 84 (D): CB 41.620 41.620 41.636 -0.016 RESID 84 (D): H 8.350 8.350 8.223 0.127 RESID 85 (L): N 128.240 128.240 127.603 0.637 RESID 85 (L): HA 4.150 4.150 4.295 -0.145 RESID 85 (L): CA 56.950 56.950 56.168 0.782 RESID 85 (L): CB 42.000 42.000 42.343 -0.343 RESID 85 (L): H 8.730 8.730 8.436 0.294 RESID 86 (G): N 111.510 111.510 106.898 4.612 RESID 86 (G): CA 47.670 47.670 47.295 0.375 RESID 86 (G): H 8.690 8.690 7.912 0.778 RESID 87 (V): N 123.050 123.050 121.353 1.697 RESID 87 (V): HA 3.700 3.700 3.857 -0.157 RESID 87 (V): CA 66.180 66.180 64.622 1.558 RESID 87 (V): CB 32.020 32.020 31.973 0.047 RESID 87 (V): H 7.820 7.820 7.339 0.481 RESID 88 (T): N 116.520 116.520 116.403 0.117 RESID 88 (T): HA 3.680 3.680 3.884 -0.204 RESID 88 (T): CA 66.570 66.570 67.178 -0.608 RESID 88 (T): CB 68.640 68.640 68.232 0.408 RESID 88 (T): H 8.090 8.090 7.792 0.298 RESID 89 (T): N 117.190 117.190 115.026 2.164 RESID 89 (T): HA 4.210 4.210 3.930 0.280 RESID 89 (T): CA 68.070 68.070 66.939 1.131 RESID 89 (T): H 8.520 8.520 7.854 0.666 RESID 90 (N): N 120.410 120.410 120.705 -0.295 RESID 90 (N): HA 4.420 4.420 4.523 -0.103 RESID 90 (N): CA 56.150 56.150 56.087 0.062 RESID 90 (N): CB 37.880 37.880 38.261 -0.381 RESID 90 (N): H 7.810 7.810 7.936 -0.126 RESID 91 (A): N 123.150 123.150 124.535 -1.385 RESID 91 (A): HA 4.320 4.320 4.062 0.258 RESID 91 (A): CA 55.500 55.500 55.401 0.099 RESID 91 (A): CB 18.450 18.450 18.712 -0.262 RESID 91 (A): H 8.070 8.070 8.425 -0.355 RESID 92 (I): N 117.980 117.980 118.636 -0.656 RESID 92 (I): HA 3.940 3.940 3.937 0.003 RESID 92 (I): CA 63.520 63.520 63.789 -0.269 RESID 92 (I): H 8.260 8.260 8.829 -0.569 RESID 93 (A): N 122.650 122.650 123.027 -0.377 RESID 93 (A): HA 4.070 4.070 4.065 0.005 RESID 93 (A): CA 56.080 56.080 55.675 0.405 RESID 93 (A): CB 18.240 18.240 18.346 -0.106 RESID 93 (A): H 8.390 8.390 8.565 -0.175 RESID 94 (D): N 122.060 122.060 120.064 1.996 RESID 94 (D): HA 4.400 4.400 4.326 0.074 RESID 94 (D): CA 57.790 57.790 57.375 0.415 RESID 94 (D): CB 40.140 40.140 40.459 -0.319 RESID 94 (D): H 8.840 8.840 8.378 0.462 RESID 95 (A): N 124.380 124.380 121.733 2.647 RESID 95 (A): HA 4.120 4.120 3.857 0.263 RESID 95 (A): CA 55.220 55.220 54.807 0.413 RESID 95 (A): CB 18.060 18.060 17.911 0.149 RESID 95 (A): H 8.410 8.410 7.481 0.929 RESID 96 (L): N 118.530 118.530 119.442 -0.912 RESID 96 (L): HA 4.040 4.040 4.354 -0.314 RESID 96 (L): CA 58.020 58.020 58.472 -0.452 RESID 96 (L): CB 43.390 43.390 42.312 1.078 RESID 96 (L): H 8.870 8.870 8.206 0.664 RESID 97 (T): N 117.790 117.790 116.881 0.909 RESID 97 (T): HA 4.540 4.540 4.127 0.413 RESID 97 (T): CA 68.730 68.730 67.297 1.433 RESID 97 (T): CB 68.650 68.650 68.521 0.129 RESID 97 (T): H 8.450 8.450 8.922 -0.472 RESID 98 (S): N 115.210 115.210 117.886 -2.676 RESID 98 (S): HA 4.240 4.240 4.241 -0.001 RESID 98 (S): CA 61.890 61.890 61.503 0.387 RESID 98 (S): CB 63.040 63.040 63.050 -0.010 RESID 98 (S): H 7.900 7.900 8.447 -0.547 RESID 99 (A): N 123.150 123.150 124.644 -1.494 RESID 99 (A): HA 4.330 4.330 4.038 0.292 RESID 99 (A): CA 55.330 55.330 54.805 0.525 RESID 99 (A): CB 18.180 18.180 18.062 0.118 RESID 99 (A): H 8.050 8.050 7.932 0.118 RESID 100 (F): N 118.170 118.170 119.684 -1.514 RESID 100 (F): HA 4.210 4.210 4.115 0.095 RESID 100 (F): CA 64.110 64.110 62.246 1.864 RESID 100 (F): CB 39.180 39.180 38.656 0.524 RESID 100 (F): H 8.630 8.630 7.901 0.729 RESID 101 (Y): N 120.660 120.660 115.968 4.692 RESID 101 (Y): HA 3.980 3.980 4.348 -0.368 RESID 101 (Y): CA 62.380 62.380 59.743 2.637 RESID 101 (Y): CB 37.680 37.680 37.658 0.021 RESID 101 (Y): H 8.530 8.530 7.101 1.429 RESID 102 (Q): N 114.920 114.920 116.715 -1.795 RESID 102 (Q): HA 4.070 4.070 4.316 -0.246 RESID 102 (Q): CA 57.860 57.860 57.510 0.350 RESID 102 (Q): CB 29.720 29.720 29.204 0.516 RESID 102 (Q): H 8.340 8.340 8.094 0.246 RESID 103 (T): N 108.790 108.790 110.275 -1.485 RESID 103 (T): HA 4.380 4.380 4.455 -0.075 RESID 103 (T): CA 62.550 62.550 63.455 -0.905 RESID 103 (T): CB 70.160 70.160 70.107 0.053 RESID 103 (T): H 7.530 7.530 8.144 -0.614 RESID 104 (T): N 112.180 112.180 113.225 -1.045 RESID 104 (T): HA 4.430 4.430 4.456 -0.026 RESID 104 (T): CA 62.230 62.230 63.500 -1.270 RESID 104 (T): CB 70.560 70.560 72.160 -1.600 RESID 104 (T): H 8.550 8.550 8.004 0.546 RESID 105 (G): N 109.480 109.480 111.733 -2.253 RESID 105 (G): CA 45.500 45.500 45.326 0.174 RESID 105 (G): H 8.330 8.330 8.482 -0.152 RESID 106 (V): N 119.710 119.710 117.611 2.099 RESID 106 (V): HA 4.170 4.170 4.283 -0.113 RESID 106 (V): CA 60.880 60.880 59.433 1.447 RESID 106 (V): CB 35.010 35.010 34.756 0.254 RESID 106 (V): H 7.690 7.690 7.513 0.177 RESID 107 (V): N 125.410 125.410 115.171 10.239 RESID 107 (V): HA 4.000 4.000 4.078 -0.078 RESID 107 (V): CA 63.410 63.410 62.639 0.771 RESID 107 (V): CB 36.500 36.500 31.976 4.524 RESID 107 (V): H 8.480 8.480 8.115 0.365 RESID 108 (N): CA 56.390 56.390 55.374 1.016 RESID 108 (N): CB 37.720 37.720 37.653 0.067 RESID 109 (S): N 114.880 114.880 115.720 -0.840 RESID 109 (S): HA 4.060 4.060 4.169 -0.109 RESID 109 (S): CA 61.280 61.280 61.212 0.068 RESID 109 (S): CB 61.880 61.880 62.718 -0.838 RESID 109 (S): H 8.400 8.400 8.392 0.008 RESID 110 (R): N 124.470 124.470 121.735 2.735 RESID 110 (R): HA 4.040 4.040 4.153 -0.113 RESID 110 (R): CA 59.190 59.190 59.128 0.062 RESID 110 (R): CB 29.410 29.410 30.120 -0.711 RESID 110 (R): H 7.580 7.580 7.301 0.279 RESID 111 (F): N 120.720 120.720 120.423 0.297 RESID 111 (F): HA 4.220 4.220 4.514 -0.294 RESID 111 (F): CA 60.480 60.480 59.559 0.921 RESID 111 (F): CB 39.500 39.500 39.661 -0.161 RESID 111 (F): H 7.470 7.470 7.946 -0.476 RESID 112 (I): N 116.540 116.540 119.374 -2.834 RESID 112 (I): HA 3.550 3.550 3.576 -0.026 RESID 112 (I): CA 65.640 65.640 65.967 -0.327 RESID 112 (I): CB 37.570 37.570 37.665 -0.095 RESID 112 (I): H 7.480 7.480 9.208 -1.728 RESID 113 (S): N 115.790 115.790 114.790 1.000 RESID 113 (S): HA 3.980 3.980 4.185 -0.205 RESID 113 (S): CA 62.450 62.450 61.972 0.478 RESID 113 (S): CB 62.710 62.710 62.435 0.275 RESID 113 (S): H 8.280 8.280 8.019 0.261 RESID 114 (E): N 122.580 122.580 121.966 0.614 RESID 114 (E): HA 3.980 3.980 4.098 -0.118 RESID 114 (E): CA 59.560 59.560 59.134 0.426 RESID 114 (E): CB 29.190 29.190 29.645 -0.455 RESID 114 (E): H 8.330 8.330 7.508 0.822 RESID 115 (I): N 120.010 120.010 120.529 -0.519 RESID 115 (I): HA 3.610 3.610 3.619 -0.009 RESID 115 (I): CA 65.060 65.060 65.678 -0.619 RESID 115 (I): CB 36.510 36.510 37.696 -1.186 RESID 115 (I): H 7.810 7.810 7.958 -0.148 RESID 116 (R): N 119.620 119.620 120.813 -1.193 RESID 116 (R): HA 3.730 3.730 3.838 -0.108 RESID 116 (R): CA 61.190 61.190 60.425 0.764 RESID 116 (R): CB 30.270 30.270 29.938 0.332 RESID 116 (R): H 8.350 8.350 8.746 -0.396 RESID 117 (S): N 115.200 115.200 114.787 0.413 RESID 117 (S): HA 4.140 4.140 4.299 -0.159 RESID 117 (S): CA 61.720 61.720 61.511 0.209 RESID 117 (S): CB 62.690 62.690 63.087 -0.397 RESID 117 (S): H 7.980 7.980 7.613 0.367 RESID 118 (L): N 123.530 123.530 122.561 0.969 RESID 118 (L): HA 3.840 3.840 4.057 -0.217 RESID 118 (L): CA 58.050 58.050 58.035 0.015 RESID 118 (L): CB 42.470 42.470 42.051 0.419 RESID 118 (L): H 8.170 8.170 7.850 0.320 RESID 119 (I): N 119.100 119.100 119.023 0.077 RESID 119 (I): HA 3.510 3.510 3.879 -0.369 RESID 119 (I): CA 66.640 66.640 65.866 0.774 RESID 119 (I): CB 38.010 38.010 37.696 0.314 RESID 119 (I): H 8.380 8.380 8.823 -0.443 RESID 120 (G): N 103.740 103.740 107.239 -3.499 RESID 120 (G): CA 47.380 47.380 46.945 0.435 RESID 120 (G): H 8.170 8.170 7.775 0.395 RESID 121 (M): N 120.940 120.940 121.012 -0.072 RESID 121 (M): HA 4.070 4.070 3.983 0.087 RESID 121 (M): CA 58.730 58.730 58.925 -0.195 RESID 121 (M): CB 32.990 32.990 32.421 0.569 RESID 121 (M): H 7.690 7.690 7.532 0.158 RESID 122 (F): N 119.500 119.500 116.653 2.847 RESID 122 (F): HA 4.390 4.390 4.132 0.258 RESID 122 (F): CA 59.720 59.720 61.471 -1.751 RESID 122 (F): CB 38.260 38.260 37.532 0.727 RESID 122 (F): H 8.470 8.470 7.513 0.957 RESID 123 (A): N 122.250 122.250 119.986 2.264 RESID 123 (A): HA 4.200 4.200 4.064 0.136 RESID 123 (A): CA 54.340 54.340 54.843 -0.503 RESID 123 (A): CB 19.140 19.140 18.206 0.934 RESID 123 (A): H 8.360 8.360 7.722 0.638 RESID 124 (Q): N 117.120 117.120 116.768 0.352 RESID 124 (Q): HA 4.150 4.150 4.006 0.144 RESID 124 (Q): CA 57.170 57.170 58.064 -0.894 RESID 124 (Q): CB 29.040 29.040 28.623 0.417 RESID 124 (Q): H 7.720 7.720 7.746 -0.026 RESID 125 (A): N 122.810 122.810 121.520 1.290 RESID 125 (A): HA 4.210 4.210 4.148 0.062 RESID 125 (A): CA 53.650 53.650 54.456 -0.806 RESID 125 (A): CB 18.960 18.960 18.253 0.707 RESID 125 (A): H 7.890 7.890 7.618 0.272 RESID 126 (S): N 113.750 113.750 114.173 -0.423 RESID 126 (S): HA 4.360 4.360 4.254 0.106 RESID 126 (S): CA 59.090 59.090 60.260 -1.170 RESID 126 (S): CB 63.850 63.850 63.234 0.616 RESID 126 (S): H 7.980 7.980 7.954 0.026 RESID 127 (A): N 124.960 124.960 125.090 -0.130 RESID 127 (A): HA 4.240 4.240 4.079 0.161 RESID 127 (A): CA 53.170 53.170 54.479 -1.309 RESID 127 (A): CB 19.010 19.010 18.173 0.837 RESID 127 (A): H 7.960 7.960 7.454 0.506 RESID 128 (N): N 116.910 116.910 114.305 2.605 RESID 128 (N): HA 4.630 4.630 4.416 0.214 RESID 128 (N): CA 53.550 53.550 54.387 -0.837 RESID 128 (N): CB 39.180 39.180 38.584 0.596 RESID 128 (N): H 8.100 8.100 7.624 0.476 RESID 129 (D): N 120.680 120.680 119.078 1.602 RESID 129 (D): HA 4.530 4.530 4.494 0.036 RESID 129 (D): CA 54.700 54.700 55.955 -1.255 RESID 129 (D): CB 41.150 41.150 41.308 -0.158 RESID 129 (D): H 8.110 8.110 7.757 0.353 RESID 130 (V): N 119.670 119.670 120.006 -0.336 RESID 130 (V): HA 3.870 3.870 3.894 -0.024 RESID 130 (V): CA 63.170 63.170 63.730 -0.560 RESID 130 (V): CB 32.410 32.410 32.583 -0.173 RESID 130 (V): H 7.860 7.860 7.526 0.334 RESID 131 (Y): N 122.030 122.030 112.424 9.606 RESID 131 (Y): HA 4.470 4.470 4.559 -0.089 RESID 131 (Y): CA 58.090 58.090 56.472 1.617 RESID 131 (Y): CB 38.450 38.450 38.594 -0.144 RESID 131 (Y): H 8.040 8.040 7.236 0.804 RESID 132 (A): N 124.840 124.840 124.934 -0.094 RESID 132 (A): HA 4.220 4.220 4.586 -0.366 RESID 132 (A): CA 52.840 52.840 52.037 0.803 RESID 132 (A): CB 19.240 19.240 18.833 0.407 RESID 132 (A): H 7.920 7.920 8.597 -0.677 RESID 133 (S): N 114.780 114.780 120.793 -6.013 RESID 133 (S): HA 4.340 4.340 4.360 -0.020 RESID 133 (S): CA 58.410 58.410 60.519 -2.109 RESID 133 (S): CB 64.040 64.040 63.529 0.511 RESID 133 (S): H 8.100 8.100 8.437 -0.337 N HA C CA CB H RESID 4 (Q): 0.976 -0.395 ----- 1.160 -0.725 -0.255 RESID 5 (A): 0.438 -0.377 ----- 1.358 -1.666 0.008 RESID 6 (N): 0.397 -0.011 ----- -1.746 -1.079 -0.436 RESID 7 (T): 6.922 0.465 ----- -2.097 0.001 0.406 RESID 8 (P): ----- -0.360 ----- ----- ----- ----- RESID 9 (W): -2.698 0.283 ----- -3.059 1.460 0.457 RESID 10 (S): -4.130 0.192 ----- 1.320 -0.720 -0.044 RESID 11 (S): -3.134 -0.149 ----- -0.041 -0.131 0.146 RESID 12 (K): -4.246 -0.105 ----- 0.481 -0.525 -0.777 RESID 13 (A): 0.355 -0.063 ----- 0.352 -0.451 0.222 RESID 14 (N): 2.005 -0.048 ----- 0.690 0.991 -0.215 RESID 15 (A): 1.769 0.448 ----- 0.878 0.870 0.653 RESID 16 (D): -1.743 0.116 ----- 0.030 2.171 0.643 RESID 17 (A): -1.668 0.159 ----- -0.112 -0.197 0.090 RESID 18 (F): 1.197 -0.434 ----- 1.228 0.249 1.093 RESID 19 (I): 0.526 0.348 ----- 1.902 0.909 0.694 RESID 20 (N): -2.559 -0.020 ----- 0.481 -0.039 -0.158 RESID 21 (S): 0.495 -0.003 ----- 1.320 0.014 -0.437 RESID 22 (F): 0.913 -0.236 ----- -0.271 -0.806 0.976 RESID 23 (I): -1.026 -0.637 ----- -0.745 -0.619 0.756 RESID 24 (S): -0.529 -0.087 ----- -0.033 0.442 -0.064 RESID 25 (A): -0.034 0.006 ----- 0.670 -0.060 0.228 RESID 26 (A): 0.542 0.082 ----- 1.478 -1.526 0.726 RESID 27 (S): 3.711 -0.124 ----- 1.544 -0.415 0.315 RESID 28 (N): 2.141 -0.251 ----- 1.396 -0.294 -0.033 RESID 29 (T): -6.335 -0.207 ----- 0.214 1.776 -0.070 RESID 30 (G): -1.399 ----- ----- 1.342 ----- -0.352 RESID 31 (S): 0.469 -0.377 ----- 2.277 -0.443 -0.028 RESID 32 (F): -4.630 0.365 ----- -2.602 3.107 0.235 RESID 33 (S): -0.932 -0.058 ----- -0.994 0.983 -0.222 RESID 34 (Q): 0.673 -0.012 ----- -0.359 -0.283 0.055 RESID 35 (D): -0.219 -0.058 ----- 0.412 0.920 0.227 RESID 36 (Q): -1.071 -0.120 ----- 0.861 0.959 0.093 RESID 37 (M): 0.870 0.043 ----- 0.513 -2.299 -0.270 RESID 38 (E): 2.185 0.073 ----- -0.146 -0.241 0.722 RESID 39 (N): 1.817 0.068 ----- 0.133 -0.084 0.096 RESID 40 (M): 4.788 -0.258 ----- 0.291 1.785 1.143 RESID 41 (S): 2.473 ----- ----- 1.036 ----- 0.388 RESID 42 (L): 2.424 -0.671 ----- 2.539 ----- 0.780 RESID 43 (I): 4.336 -0.142 ----- -3.308 0.520 0.263 RESID 44 (G): -3.399 ----- ----- 0.749 ----- -0.024 RESID 45 (N): -3.270 -0.129 ----- 0.363 -0.957 -0.626 RESID 46 (T): 1.621 0.257 ----- -3.777 1.343 -0.408 RESID 47 (L): 0.844 ----- ----- 4.576 0.566 0.522 RESID 48 (M): 7.806 0.092 ----- 0.299 ----- 0.688 RESID 49 (A): ----- 0.096 ----- -2.179 1.591 -0.350 RESID 50 (A): 2.185 0.049 ----- 0.170 0.007 -0.075 RESID 51 (M): 1.774 ----- ----- 0.479 -2.873 0.567 RESID 52 (D): -0.479 0.053 ----- -0.360 0.982 -0.225 RESID 53 (N): -0.699 0.082 ----- -0.549 1.008 -0.499 RESID 54 (M): 1.983 -0.031 ----- 1.138 0.946 -0.091 RESID 55 (G): 3.308 ----- ----- 1.218 ----- 0.335 RESID 56 (G): 0.471 ----- ----- 0.487 ----- 0.007 RESID 57 (R): 2.260 -0.250 ----- 0.596 -1.298 -0.152 RESID 58 (I): 0.434 -0.384 ----- 3.019 -1.468 -0.036 RESID 59 (T): -1.412 0.000 ----- -0.260 -1.977 -1.391 RESID 61 (S): ----- -0.029 ----- 0.496 ----- ----- RESID 62 (K): 3.012 ----- ----- 1.143 ----- -0.282 RESID 63 (L): -3.177 -0.091 ----- 0.395 -0.497 -0.484 RESID 64 (Q): -1.243 0.227 ----- -0.134 0.327 -0.282 RESID 65 (A): 0.595 -0.058 ----- 0.470 -0.562 -0.460 RESID 66 (L): ----- -0.436 ----- 0.527 -1.984 -0.025 RESID 67 (D): -0.706 0.238 ----- 1.212 0.505 0.619 RESID 68 (M): -1.303 -0.370 ----- -1.658 ----- 0.513 RESID 69 (A): 2.178 0.031 ----- 0.235 -0.550 0.781 RESID 70 (F): -0.516 -0.189 ----- 0.912 0.736 0.107 RESID 71 (A): -0.630 -0.221 ----- 0.393 1.834 1.229 RESID 72 (S): -4.135 -0.104 ----- 0.808 -0.702 0.892 RESID 73 (S): -0.218 -0.006 ----- 1.222 0.076 -0.276 RESID 74 (V): 1.750 -0.030 ----- 1.136 0.187 0.497 RESID 75 (A): 0.204 -0.040 ----- 0.597 0.036 0.801 RESID 76 (Q): -0.765 0.522 ----- -0.638 ----- 1.529 RESID 77 (I): ----- 0.102 ----- -0.315 0.661 -0.924 RESID 78 (A): 1.154 -0.384 ----- 0.114 0.204 0.799 RESID 79 (A): -3.935 0.238 ----- -0.923 1.337 -0.366 RESID 80 (S): 0.444 -0.089 ----- 1.187 0.762 -0.392 RESID 81 (Q): 0.179 0.310 ----- -1.903 0.556 -0.224 RESID 82 (G): 2.228 ----- ----- 0.582 ----- -0.229 RESID 83 (G): 0.078 ----- ----- 0.956 ----- 0.382 RESID 84 (D): 1.824 0.001 ----- 0.316 -0.016 0.127 RESID 85 (L): 0.637 -0.145 ----- 0.782 -0.343 0.294 RESID 86 (G): 4.612 ----- ----- 0.375 ----- 0.778 RESID 87 (V): 1.697 -0.157 ----- 1.558 0.047 0.481 RESID 88 (T): 0.117 -0.204 ----- -0.608 0.408 0.298 RESID 89 (T): 2.164 0.280 ----- 1.131 ----- 0.666 RESID 90 (N): -0.295 -0.103 ----- 0.062 -0.381 -0.126 RESID 91 (A): -1.385 0.258 ----- 0.099 -0.262 -0.355 RESID 92 (I): -0.656 0.003 ----- -0.269 ----- -0.569 RESID 93 (A): -0.377 0.005 ----- 0.405 -0.106 -0.175 RESID 94 (D): 1.996 0.074 ----- 0.415 -0.319 0.462 RESID 95 (A): 2.647 0.263 ----- 0.413 0.149 0.929 RESID 96 (L): -0.912 -0.314 ----- -0.452 1.078 0.664 RESID 97 (T): 0.909 0.413 ----- 1.433 0.129 -0.472 RESID 98 (S): -2.676 -0.001 ----- 0.387 -0.010 -0.547 RESID 99 (A): -1.494 0.292 ----- 0.525 0.118 0.118 RESID 100 (F): -1.514 0.095 ----- 1.864 0.524 0.729 RESID 101 (Y): 4.692 -0.368 ----- 2.637 0.021 1.429 RESID 102 (Q): -1.795 -0.246 ----- 0.350 0.516 0.246 RESID 103 (T): -1.485 -0.075 ----- -0.905 0.053 -0.614 RESID 104 (T): -1.045 -0.026 ----- -1.270 -1.600 0.546 RESID 105 (G): -2.253 ----- ----- 0.174 ----- -0.152 RESID 106 (V): 2.099 -0.113 ----- 1.447 0.254 0.177 RESID 107 (V): 10.239 -0.078 ----- 0.771 4.524 0.365 RESID 108 (N): ----- ----- ----- 1.016 0.067 ----- RESID 109 (S): -0.840 -0.109 ----- 0.068 -0.838 0.008 RESID 110 (R): 2.735 -0.113 ----- 0.062 -0.711 0.279 RESID 111 (F): 0.297 -0.294 ----- 0.921 -0.161 -0.476 RESID 112 (I): -2.834 -0.026 ----- -0.327 -0.095 -1.728 RESID 113 (S): 1.000 -0.205 ----- 0.478 0.275 0.261 RESID 114 (E): 0.614 -0.118 ----- 0.426 -0.455 0.822 RESID 115 (I): -0.519 -0.009 ----- -0.619 -1.186 -0.148 RESID 116 (R): -1.193 -0.108 ----- 0.764 0.332 -0.396 RESID 117 (S): 0.413 -0.159 ----- 0.209 -0.397 0.367 RESID 118 (L): 0.969 -0.217 ----- 0.015 0.419 0.320 RESID 119 (I): 0.077 -0.369 ----- 0.774 0.314 -0.443 RESID 120 (G): -3.499 ----- ----- 0.435 ----- 0.395 RESID 121 (M): -0.072 0.087 ----- -0.195 0.569 0.158 RESID 122 (F): 2.847 0.258 ----- -1.751 0.727 0.957 RESID 123 (A): 2.264 0.136 ----- -0.503 0.934 0.638 RESID 124 (Q): 0.352 0.144 ----- -0.894 0.417 -0.026 RESID 125 (A): 1.290 0.062 ----- -0.806 0.707 0.272 RESID 126 (S): -0.423 0.106 ----- -1.170 0.616 0.026 RESID 127 (A): -0.130 0.161 ----- -1.309 0.837 0.506 RESID 128 (N): 2.605 0.214 ----- -0.837 0.596 0.476 RESID 129 (D): 1.602 0.036 ----- -1.255 -0.158 0.353 RESID 130 (V): -0.336 -0.024 ----- -0.560 -0.173 0.334 RESID 131 (Y): 9.606 -0.089 ----- 1.617 -0.144 0.804 RESID 132 (A): -0.094 -0.366 ----- 0.803 0.407 -0.677 RESID 133 (S): -6.013 -0.020 ----- -2.109 0.511 -0.337 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 124 Average Difference: -0.345 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 133 Average Difference: 0.010 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 129 Average Difference: -0.239 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 110 Average Difference: -0.123 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 127 Average Difference: -0.147 +/- 0.534 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 107.782 0.368 RESID 3 (G): CA 45.500 45.500 44.213 1.287 RESID 3 (G): H 8.270 8.270 8.520 -0.250 RESID 4 (Q): N 119.700 119.700 118.234 1.466 RESID 4 (Q): HA 4.210 4.210 4.140 0.070 RESID 4 (Q): CA 55.900 55.900 57.240 -1.340 RESID 4 (Q): CB 29.490 29.490 29.032 0.458 RESID 4 (Q): H 8.140 8.140 8.520 -0.380 RESID 5 (A): N 124.130 124.130 118.363 5.767 RESID 5 (A): HA 4.170 4.170 4.418 -0.248 RESID 5 (A): CA 52.880 52.880 51.373 1.507 RESID 5 (A): CB 19.220 19.220 21.629 -2.409 RESID 5 (A): H 8.180 8.180 7.472 0.708 RESID 6 (N): N 118.550 118.550 116.710 1.840 RESID 6 (N): HA 4.500 4.500 4.687 -0.187 RESID 6 (N): CA 52.600 52.600 53.158 -0.558 RESID 6 (N): CB 37.980 37.980 38.907 -0.928 RESID 6 (N): H 8.340 8.340 8.605 -0.265 RESID 7 (T): N 115.300 115.300 112.268 3.032 RESID 7 (T): HA 4.580 4.580 4.372 0.208 RESID 7 (T): CA 56.790 56.790 58.828 -2.038 RESID 7 (T): CB 69.250 69.250 69.458 -0.208 RESID 7 (T): H 7.480 7.480 7.226 0.254 RESID 8 (P): HA 3.830 3.830 4.211 -0.381 RESID 9 (W): N 113.180 113.180 114.480 -1.300 RESID 9 (W): HA 4.810 4.810 4.456 0.354 RESID 9 (W): CA 52.900 52.900 57.024 -4.124 RESID 9 (W): CB 28.760 28.760 28.456 0.304 RESID 9 (W): H 7.190 7.190 6.931 0.259 RESID 10 (S): N 110.440 110.440 112.776 -2.336 RESID 10 (S): HA 4.710 4.710 4.270 0.440 RESID 10 (S): CA 59.760 59.760 58.913 0.846 RESID 10 (S): CB 63.220 63.220 62.744 0.476 RESID 10 (S): H 7.200 7.200 7.232 -0.032 RESID 11 (S): N 112.000 112.000 115.368 -3.368 RESID 11 (S): HA 4.520 4.520 4.618 -0.098 RESID 11 (S): CA 56.930 56.930 56.866 0.064 RESID 11 (S): CB 65.850 65.850 66.406 -0.556 RESID 11 (S): H 7.460 7.460 7.142 0.318 RESID 12 (K): N 120.310 120.310 124.815 -4.505 RESID 12 (K): HA 3.940 3.940 3.976 -0.036 RESID 12 (K): CA 60.630 60.630 59.867 0.763 RESID 12 (K): CB 32.100 32.100 32.281 -0.181 RESID 12 (K): H 7.990 7.990 8.855 -0.865 RESID 13 (A): N 119.830 119.830 120.451 -0.621 RESID 13 (A): HA 4.160 4.160 4.002 0.158 RESID 13 (A): CA 55.080 55.080 55.215 -0.134 RESID 13 (A): CB 18.150 18.150 18.335 -0.185 RESID 13 (A): H 8.360 8.360 8.625 -0.265 RESID 14 (N): N 119.060 119.060 116.732 2.328 RESID 14 (N): HA 4.360 4.360 4.383 -0.023 RESID 14 (N): CA 56.140 56.140 55.809 0.331 RESID 14 (N): CB 38.290 38.290 38.317 -0.027 RESID 14 (N): H 7.960 7.960 7.863 0.097 RESID 15 (A): N 125.510 125.510 123.388 2.122 RESID 15 (A): HA 4.340 4.340 3.890 0.450 RESID 15 (A): CA 55.870 55.870 55.173 0.697 RESID 15 (A): CB 19.550 19.550 18.164 1.386 RESID 15 (A): H 8.440 8.440 7.947 0.493 RESID 16 (D): N 118.080 118.080 119.517 -1.437 RESID 16 (D): HA 4.360 4.360 4.287 0.073 RESID 16 (D): CA 57.350 57.350 57.049 0.301 RESID 16 (D): CB 42.310 42.310 40.761 1.549 RESID 16 (D): H 8.390 8.390 7.787 0.603 RESID 17 (A): N 120.350 120.350 122.433 -2.083 RESID 17 (A): HA 4.110 4.110 3.926 0.184 RESID 17 (A): CA 55.100 55.100 55.288 -0.188 RESID 17 (A): CB 18.280 18.280 18.284 -0.004 RESID 17 (A): H 7.650 7.650 7.533 0.117 RESID 18 (F): N 121.310 121.310 118.462 2.848 RESID 18 (F): HA 3.770 3.770 4.028 -0.258 RESID 18 (F): CA 62.180 62.180 61.742 0.438 RESID 18 (F): CB 39.620 39.620 39.073 0.547 RESID 18 (F): H 8.650 8.650 8.256 0.394 RESID 19 (I): N 119.770 119.770 118.211 1.559 RESID 19 (I): HA 3.460 3.460 3.320 0.140 RESID 19 (I): CA 65.010 65.010 64.341 0.669 RESID 19 (I): CB 37.210 37.210 37.453 -0.243 RESID 19 (I): H 8.920 8.920 7.191 1.729 RESID 20 (N): N 116.910 116.910 119.614 -2.704 RESID 20 (N): HA 4.370 4.370 4.355 0.015 RESID 20 (N): CA 57.100 57.100 56.904 0.196 RESID 20 (N): CB 38.330 38.330 38.326 0.004 RESID 20 (N): H 8.440 8.440 8.401 0.039 RESID 21 (S): N 117.000 117.000 115.645 1.355 RESID 21 (S): HA 4.120 4.120 4.105 0.015 RESID 21 (S): CA 62.690 62.690 61.121 1.569 RESID 21 (S): CB 62.800 62.800 62.999 -0.199 RESID 21 (S): H 8.130 8.130 8.348 -0.218 RESID 22 (F): N 124.180 124.180 123.252 0.928 RESID 22 (F): HA 3.970 3.970 4.084 -0.114 RESID 22 (F): CA 60.920 60.920 61.523 -0.603 RESID 22 (F): CB 38.380 38.380 39.078 -0.698 RESID 22 (F): H 8.530 8.530 7.460 1.070 RESID 23 (I): N 120.160 120.160 120.377 -0.217 RESID 23 (I): HA 3.030 3.030 3.786 -0.756 RESID 23 (I): CA 64.560 64.560 63.487 1.073 RESID 23 (I): CB 37.200 37.200 36.451 0.749 RESID 23 (I): H 8.600 8.600 8.090 0.510 RESID 24 (S): N 114.900 114.900 115.161 -0.261 RESID 24 (S): HA 4.050 4.050 4.007 0.043 RESID 24 (S): CA 61.790 61.790 61.790 -0.000 RESID 24 (S): CB 62.840 62.840 63.082 -0.242 RESID 24 (S): H 7.890 7.890 8.060 -0.170 RESID 25 (A): N 123.190 123.190 123.310 -0.120 RESID 25 (A): HA 4.080 4.080 4.075 0.005 RESID 25 (A): CA 55.170 55.170 54.504 0.666 RESID 25 (A): CB 18.210 18.210 18.440 -0.230 RESID 25 (A): H 8.100 8.100 7.919 0.181 RESID 26 (A): N 122.040 122.040 121.786 0.254 RESID 26 (A): HA 4.100 4.100 4.053 0.047 RESID 26 (A): CA 55.550 55.550 54.297 1.253 RESID 26 (A): CB 16.390 16.390 18.106 -1.716 RESID 26 (A): H 8.850 8.850 8.366 0.484 RESID 27 (S): N 116.720 116.720 112.941 3.779 RESID 27 (S): HA 4.160 4.160 4.295 -0.135 RESID 27 (S): CA 62.110 62.110 61.415 0.695 RESID 27 (S): CB 62.930 62.930 63.414 -0.485 RESID 27 (S): H 8.550 8.550 8.282 0.268 RESID 28 (N): N 117.810 117.810 116.013 1.797 RESID 28 (N): HA 4.590 4.590 4.864 -0.274 RESID 28 (N): CA 54.810 54.810 53.360 1.450 RESID 28 (N): CB 39.030 39.030 39.606 -0.576 RESID 28 (N): H 7.680 7.680 7.656 0.024 RESID 29 (T): N 109.080 109.080 114.870 -5.790 RESID 29 (T): HA 4.170 4.170 4.335 -0.165 RESID 29 (T): CA 64.530 64.530 65.109 -0.579 RESID 29 (T): CB 71.260 71.260 69.582 1.679 RESID 29 (T): H 7.570 7.570 7.621 -0.051 RESID 30 (G): N 108.750 108.750 109.568 -0.818 RESID 30 (G): CA 46.210 46.210 44.823 1.387 RESID 30 (G): H 7.550 7.550 8.025 -0.475 RESID 31 (S): N 114.870 114.870 115.083 -0.213 RESID 31 (S): HA 4.120 4.120 4.419 -0.299 RESID 31 (S): CA 59.750 59.750 57.709 2.041 RESID 31 (S): CB 64.020 64.020 64.017 0.003 RESID 31 (S): H 7.820 7.820 7.959 -0.139 RESID 32 (F): N 117.840 117.840 120.526 -2.686 RESID 32 (F): HA 4.860 4.860 4.222 0.638 RESID 32 (F): CA 56.460 56.460 58.242 -1.782 RESID 32 (F): CB 41.230 41.230 38.496 2.734 RESID 32 (F): H 8.140 8.140 8.109 0.031 RESID 33 (S): N 120.050 120.050 116.960 3.090 RESID 33 (S): HA 4.470 4.470 4.418 0.052 RESID 33 (S): CA 56.880 56.880 58.919 -2.039 RESID 33 (S): CB 65.740 65.740 64.148 1.592 RESID 33 (S): H 9.410 9.410 8.227 1.183 RESID 34 (Q): N 121.440 121.440 122.059 -0.619 RESID 34 (Q): HA 3.980 3.980 3.948 0.032 RESID 34 (Q): CA 59.610 59.610 59.457 0.153 RESID 34 (Q): CB 28.160 28.160 28.505 -0.345 RESID 34 (Q): H 9.000 9.000 8.930 0.070 RESID 35 (D): N 118.150 118.150 117.373 0.777 RESID 35 (D): HA 4.370 4.370 4.456 -0.086 RESID 35 (D): CA 57.470 57.470 57.122 0.348 RESID 35 (D): CB 41.150 41.150 40.055 1.095 RESID 35 (D): H 8.390 8.390 8.636 -0.246 RESID 36 (Q): N 118.280 118.280 118.543 -0.263 RESID 36 (Q): HA 3.990 3.990 4.214 -0.224 RESID 36 (Q): CA 59.370 59.370 57.667 1.703 RESID 36 (Q): CB 29.930 29.930 28.691 1.239 RESID 36 (Q): H 7.690 7.690 7.905 -0.215 RESID 37 (M): N 117.430 117.430 118.490 -1.060 RESID 37 (M): HA 4.260 4.260 4.021 0.239 RESID 37 (M): CA 56.600 56.600 59.092 -2.491 RESID 37 (M): CB 29.410 29.410 32.259 -2.849 RESID 37 (M): H 8.320 8.320 8.277 0.043 RESID 38 (E): N 122.270 122.270 120.012 2.258 RESID 38 (E): HA 3.990 3.990 3.906 0.084 RESID 38 (E): CA 59.610 59.610 59.990 -0.380 RESID 38 (E): CB 29.090 29.090 29.422 -0.332 RESID 38 (E): H 8.480 8.480 7.805 0.675 RESID 39 (N): N 119.510 119.510 117.093 2.417 RESID 39 (N): HA 4.480 4.480 4.419 0.061 RESID 39 (N): CA 56.050 56.050 55.644 0.406 RESID 39 (N): CB 37.780 37.780 37.880 -0.100 RESID 39 (N): H 7.910 7.910 7.618 0.292 RESID 40 (M): N 121.400 121.400 116.663 4.737 RESID 40 (M): HA 3.810 3.810 4.071 -0.261 RESID 40 (M): CA 59.960 59.960 59.225 0.735 RESID 40 (M): CB 34.010 34.010 32.473 1.537 RESID 40 (M): H 8.570 8.570 7.452 1.118 RESID 41 (S): N 115.230 115.230 114.290 0.940 RESID 41 (S): CA 61.850 61.850 60.994 0.856 RESID 41 (S): H 7.970 7.970 7.878 0.092 RESID 42 (L): N 123.360 123.360 119.948 3.412 RESID 42 (L): HA 3.710 3.710 4.380 -0.670 RESID 42 (L): CA 58.180 58.180 55.470 2.710 RESID 42 (L): H 8.160 8.160 7.482 0.678 RESID 43 (I): N 120.360 120.360 116.522 3.838 RESID 43 (I): HA 4.170 4.170 4.285 -0.115 RESID 43 (I): CA 56.880 56.880 59.381 -2.501 RESID 43 (I): CB 42.050 42.050 39.941 2.109 RESID 43 (I): H 7.890 7.890 7.578 0.312 RESID 44 (G): N 108.000 108.000 113.859 -5.859 RESID 44 (G): CA 48.330 48.330 46.791 1.539 RESID 44 (G): H 8.620 8.620 8.586 0.034 RESID 45 (N): N 119.280 119.280 122.706 -3.426 RESID 45 (N): HA 4.410 4.410 4.525 -0.115 RESID 45 (N): CA 56.450 56.450 55.496 0.954 RESID 45 (N): CB 37.470 37.470 38.666 -1.196 RESID 45 (N): H 8.220 8.220 8.264 -0.044 RESID 46 (T): N 117.950 117.950 116.391 1.559 RESID 46 (T): HA 4.350 4.350 3.996 0.354 RESID 46 (T): CA 62.540 62.540 66.079 -3.539 RESID 46 (T): CB 69.950 69.950 68.844 1.106 RESID 46 (T): H 8.030 8.030 8.156 -0.126 RESID 47 (L): N 122.190 122.190 120.636 1.554 RESID 47 (L): CA 62.620 62.620 57.402 5.218 RESID 47 (L): CB 41.990 41.990 41.548 0.442 RESID 47 (L): H 7.910 7.910 7.651 0.259 RESID 48 (M): N 124.700 124.700 116.658 8.042 RESID 48 (M): HA 4.120 4.120 4.050 0.070 RESID 48 (M): CA 59.230 59.230 58.740 0.490 RESID 48 (M): H 8.250 8.250 7.621 0.629 RESID 49 (A): HA 4.170 4.170 4.099 0.071 RESID 49 (A): CA 52.590 52.590 54.536 -1.946 RESID 49 (A): CB 19.440 19.440 18.111 1.329 RESID 49 (A): H 7.580 7.580 7.713 -0.133 RESID 50 (A): N 123.320 123.320 121.532 1.788 RESID 50 (A): HA 4.140 4.140 4.072 0.068 RESID 50 (A): CA 54.850 54.850 54.796 0.054 RESID 50 (A): CB 18.140 18.140 18.158 -0.018 RESID 50 (A): H 7.860 7.860 7.895 -0.035 RESID 51 (M): N 119.320 119.320 116.925 2.395 RESID 51 (M): CA 59.580 59.580 59.217 0.363 RESID 51 (M): CB 29.030 29.030 31.875 -2.845 RESID 51 (M): H 8.390 8.390 7.602 0.788 RESID 52 (D): N 119.990 119.990 119.368 0.622 RESID 52 (D): HA 4.460 4.460 4.388 0.072 RESID 52 (D): CA 56.660 56.660 56.756 -0.096 RESID 52 (D): CB 40.860 40.860 39.990 0.870 RESID 52 (D): H 7.860 7.860 7.914 -0.054 RESID 53 (N): N 117.480 117.480 116.833 0.647 RESID 53 (N): HA 4.620 4.620 4.580 0.040 RESID 53 (N): CA 54.400 54.400 54.947 -0.547 RESID 53 (N): CB 39.160 39.160 38.755 0.404 RESID 53 (N): H 7.850 7.850 8.102 -0.252 RESID 54 (M): N 118.520 118.520 116.539 1.981 RESID 54 (M): HA 4.250 4.250 4.303 -0.053 RESID 54 (M): CA 57.250 57.250 55.941 1.310 RESID 54 (M): CB 33.180 33.180 32.408 0.772 RESID 54 (M): H 7.780 7.780 7.732 0.048 RESID 55 (G): N 107.550 107.550 103.860 3.690 RESID 55 (G): CA 46.270 46.270 44.982 1.288 RESID 55 (G): H 7.980 7.980 7.423 0.557 RESID 56 (G): N 107.940 107.940 107.508 0.432 RESID 56 (G): CA 45.440 45.440 45.001 0.439 RESID 56 (G): H 8.380 8.380 8.364 0.016 RESID 57 (R): N 121.290 121.290 119.115 2.175 RESID 57 (R): HA 4.420 4.420 4.675 -0.255 RESID 57 (R): CA 55.310 55.310 54.729 0.581 RESID 57 (R): CB 30.330 30.330 31.516 -1.186 RESID 57 (R): H 7.820 7.820 7.920 -0.100 RESID 58 (I): N 124.370 124.370 123.820 0.550 RESID 58 (I): HA 3.980 3.980 4.431 -0.451 RESID 58 (I): CA 62.090 62.090 59.276 2.813 RESID 58 (I): CB 37.880 37.880 39.723 -1.843 RESID 58 (I): H 8.340 8.340 8.559 -0.218 RESID 59 (T): N 116.580 116.580 115.739 0.841 RESID 59 (T): HA 4.770 4.770 4.866 -0.096 RESID 59 (T): CA 58.630 58.630 58.780 -0.150 RESID 59 (T): CB 69.270 69.270 71.022 -1.752 RESID 59 (T): H 6.790 6.790 7.993 -1.203 RESID 61 (S): HA 4.290 4.290 4.284 0.006 RESID 61 (S): CA 61.130 61.130 61.769 -0.639 RESID 62 (K): N 124.450 124.450 123.069 1.381 RESID 62 (K): CA 59.700 59.700 59.346 0.354 RESID 62 (K): H 7.580 7.580 7.486 0.094 RESID 63 (L): N 118.100 118.100 119.773 -1.673 RESID 63 (L): HA 3.920 3.920 4.036 -0.116 RESID 63 (L): CA 58.270 58.270 57.860 0.410 RESID 63 (L): CB 41.220 41.220 41.378 -0.158 RESID 63 (L): H 7.830 7.830 7.923 -0.093 RESID 64 (Q): N 116.980 116.980 119.547 -2.567 RESID 64 (Q): HA 4.070 4.070 3.850 0.220 RESID 64 (Q): CA 58.850 58.850 59.318 -0.468 RESID 64 (Q): CB 28.710 28.710 28.558 0.152 RESID 64 (Q): H 7.840 7.840 8.172 -0.332 RESID 65 (A): N 121.530 121.530 121.245 0.285 RESID 65 (A): HA 4.040 4.040 4.095 -0.055 RESID 65 (A): CA 55.270 55.270 54.633 0.638 RESID 65 (A): CB 17.700 17.700 18.609 -0.909 RESID 65 (A): H 7.510 7.510 7.642 -0.132 RESID 66 (L): HA 3.600 3.600 4.021 -0.421 RESID 66 (L): CA 58.030 58.030 57.547 0.483 RESID 66 (L): CB 39.950 39.950 41.613 -1.663 RESID 66 (L): H 7.660 7.660 8.337 -0.677 RESID 67 (D): N 119.370 119.370 119.209 0.161 RESID 67 (D): HA 4.410 4.410 4.224 0.186 RESID 67 (D): CA 58.340 58.340 57.113 1.227 RESID 67 (D): CB 40.740 40.740 40.417 0.323 RESID 67 (D): H 8.470 8.470 8.866 -0.396 RESID 68 (M): N 116.880 116.880 117.322 -0.442 RESID 68 (M): HA 3.780 3.780 4.195 -0.415 RESID 68 (M): CA 57.890 57.890 59.133 -1.243 RESID 68 (M): H 7.980 7.980 7.421 0.559 RESID 69 (A): N 125.040 125.040 123.721 1.319 RESID 69 (A): HA 4.080 4.080 4.183 -0.103 RESID 69 (A): CA 55.240 55.240 54.738 0.502 RESID 69 (A): CB 17.630 17.630 18.098 -0.468 RESID 69 (A): H 8.300 8.300 7.916 0.384 RESID 70 (F): N 118.720 118.720 119.520 -0.800 RESID 70 (F): HA 3.930 3.930 3.965 -0.035 RESID 70 (F): CA 62.040 62.040 61.441 0.599 RESID 70 (F): CB 39.820 39.820 39.081 0.739 RESID 70 (F): H 8.490 8.490 8.341 0.149 RESID 71 (A): N 119.680 119.680 120.234 -0.554 RESID 71 (A): HA 3.590 3.590 4.013 -0.423 RESID 71 (A): CA 55.520 55.520 55.209 0.312 RESID 71 (A): CB 19.660 19.660 18.097 1.563 RESID 71 (A): H 8.970 8.970 7.821 1.149 RESID 72 (S): N 110.850 110.850 113.988 -3.138 RESID 72 (S): HA 4.050 4.050 4.140 -0.090 RESID 72 (S): CA 62.460 62.460 61.629 0.831 RESID 72 (S): CB 62.430 62.430 63.088 -0.658 RESID 72 (S): H 8.560 8.560 7.893 0.667 RESID 73 (S): N 117.780 117.780 119.121 -1.341 RESID 73 (S): HA 4.100 4.100 4.080 0.020 RESID 73 (S): CA 62.770 62.770 62.480 0.290 RESID 73 (S): CB 62.980 62.980 63.028 -0.048 RESID 73 (S): H 7.390 7.390 8.018 -0.628 RESID 74 (V): N 120.390 120.390 118.755 1.635 RESID 74 (V): HA 3.380 3.380 3.516 -0.136 RESID 74 (V): CA 66.800 66.800 65.547 1.253 RESID 74 (V): CB 31.120 31.120 30.504 0.616 RESID 74 (V): H 7.980 7.980 7.246 0.734 RESID 75 (A): N 121.420 121.420 121.512 -0.092 RESID 75 (A): HA 3.850 3.850 4.021 -0.171 RESID 75 (A): CA 55.330 55.330 55.074 0.257 RESID 75 (A): CB 17.980 17.980 18.176 -0.196 RESID 75 (A): H 8.380 8.380 7.629 0.751 RESID 76 (Q): N 118.530 118.530 119.133 -0.603 RESID 76 (Q): HA 4.080 4.080 3.526 0.554 RESID 76 (Q): CA 57.910 57.910 58.356 -0.446 RESID 76 (Q): H 8.890 8.890 7.316 1.574 RESID 77 (I): HA 3.650 3.650 3.635 0.015 RESID 77 (I): CA 64.500 64.500 65.119 -0.619 RESID 77 (I): CB 38.410 38.410 37.897 0.513 RESID 77 (I): H 7.330 7.330 8.370 -1.040 RESID 78 (A): N 122.510 122.510 121.010 1.500 RESID 78 (A): HA 3.930 3.930 4.391 -0.461 RESID 78 (A): CA 55.190 55.190 54.720 0.470 RESID 78 (A): CB 18.680 18.680 18.613 0.067 RESID 78 (A): H 8.530 8.530 7.740 0.790 RESID 79 (A): N 116.840 116.840 121.638 -4.798 RESID 79 (A): HA 4.240 4.240 4.048 0.192 RESID 79 (A): CA 53.550 53.550 54.476 -0.926 RESID 79 (A): CB 19.380 19.380 18.566 0.814 RESID 79 (A): H 8.040 8.040 8.444 -0.404 RESID 80 (S): N 113.080 113.080 112.118 0.962 RESID 80 (S): HA 4.210 4.210 4.217 -0.007 RESID 80 (S): CA 60.780 60.780 60.064 0.716 RESID 80 (S): CB 63.880 63.880 63.300 0.580 RESID 80 (S): H 7.650 7.650 7.969 -0.319 RESID 81 (Q): N 119.980 119.980 120.954 -0.974 RESID 81 (Q): HA 4.360 4.360 4.150 0.210 RESID 81 (Q): CA 56.080 56.080 57.518 -1.438 RESID 81 (Q): CB 29.520 29.520 28.802 0.718 RESID 81 (Q): H 7.730 7.730 7.990 -0.260 RESID 82 (G): N 107.940 107.940 106.136 1.804 RESID 82 (G): CA 45.470 45.470 44.867 0.603 RESID 82 (G): H 7.970 7.970 8.051 -0.081 RESID 83 (G): N 108.530 108.530 107.625 0.905 RESID 83 (G): CA 45.040 45.040 44.090 0.950 RESID 83 (G): H 8.220 8.220 7.930 0.290 RESID 84 (D): N 121.660 121.660 119.705 1.955 RESID 84 (D): HA 4.570 4.570 4.528 0.042 RESID 84 (D): CA 54.090 54.090 54.128 -0.038 RESID 84 (D): CB 41.620 41.620 41.746 -0.126 RESID 84 (D): H 8.350 8.350 8.257 0.093 RESID 85 (L): N 128.240 128.240 127.672 0.568 RESID 85 (L): HA 4.150 4.150 4.237 -0.087 RESID 85 (L): CA 56.950 56.950 56.164 0.786 RESID 85 (L): CB 42.000 42.000 42.129 -0.129 RESID 85 (L): H 8.730 8.730 8.653 0.077 RESID 86 (G): N 111.510 111.510 107.734 3.776 RESID 86 (G): CA 47.670 47.670 47.391 0.279 RESID 86 (G): H 8.690 8.690 8.062 0.628 RESID 87 (V): N 123.050 123.050 121.238 1.812 RESID 87 (V): HA 3.700 3.700 3.808 -0.108 RESID 87 (V): CA 66.180 66.180 65.163 1.017 RESID 87 (V): CB 32.020 32.020 31.855 0.165 RESID 87 (V): H 7.820 7.820 7.367 0.453 RESID 88 (T): N 116.520 116.520 116.849 -0.329 RESID 88 (T): HA 3.680 3.680 3.807 -0.127 RESID 88 (T): CA 66.570 66.570 67.167 -0.597 RESID 88 (T): CB 68.640 68.640 68.027 0.613 RESID 88 (T): H 8.090 8.090 7.630 0.460 RESID 89 (T): N 117.190 117.190 116.959 0.231 RESID 89 (T): HA 4.210 4.210 3.988 0.222 RESID 89 (T): CA 68.070 68.070 67.292 0.778 RESID 89 (T): H 8.520 8.520 8.544 -0.024 RESID 90 (N): N 120.410 120.410 120.027 0.383 RESID 90 (N): HA 4.420 4.420 4.503 -0.083 RESID 90 (N): CA 56.150 56.150 55.786 0.364 RESID 90 (N): CB 37.880 37.880 37.490 0.390 RESID 90 (N): H 7.810 7.810 7.943 -0.133 RESID 91 (A): N 123.150 123.150 124.340 -1.190 RESID 91 (A): HA 4.320 4.320 4.071 0.249 RESID 91 (A): CA 55.500 55.500 55.301 0.199 RESID 91 (A): CB 18.450 18.450 18.580 -0.130 RESID 91 (A): H 8.070 8.070 8.404 -0.334 RESID 92 (I): N 117.980 117.980 118.506 -0.526 RESID 92 (I): HA 3.940 3.940 3.586 0.354 RESID 92 (I): CA 63.520 63.520 65.344 -1.825 RESID 92 (I): H 8.260 8.260 8.690 -0.430 RESID 93 (A): N 122.650 122.650 122.734 -0.084 RESID 93 (A): HA 4.070 4.070 4.085 -0.015 RESID 93 (A): CA 56.080 56.080 55.548 0.532 RESID 93 (A): CB 18.240 18.240 18.179 0.061 RESID 93 (A): H 8.390 8.390 8.410 -0.020 RESID 94 (D): N 122.060 122.060 120.052 2.008 RESID 94 (D): HA 4.400 4.400 4.319 0.081 RESID 94 (D): CA 57.790 57.790 57.217 0.573 RESID 94 (D): CB 40.140 40.140 40.401 -0.261 RESID 94 (D): H 8.840 8.840 8.550 0.290 RESID 95 (A): N 124.380 124.380 121.947 2.433 RESID 95 (A): HA 4.120 4.120 3.824 0.296 RESID 95 (A): CA 55.220 55.220 54.967 0.253 RESID 95 (A): CB 18.060 18.060 17.904 0.156 RESID 95 (A): H 8.410 8.410 7.509 0.901 RESID 96 (L): N 118.530 118.530 117.883 0.647 RESID 96 (L): HA 4.040 4.040 3.956 0.084 RESID 96 (L): CA 58.020 58.020 58.155 -0.135 RESID 96 (L): CB 43.390 43.390 42.202 1.188 RESID 96 (L): H 8.870 8.870 7.780 1.090 RESID 97 (T): N 117.790 117.790 116.894 0.896 RESID 97 (T): HA 4.540 4.540 4.006 0.534 RESID 97 (T): CA 68.730 68.730 67.740 0.990 RESID 97 (T): CB 68.650 68.650 68.838 -0.188 RESID 97 (T): H 8.450 8.450 8.800 -0.350 RESID 98 (S): N 115.210 115.210 117.675 -2.465 RESID 98 (S): HA 4.240 4.240 4.263 -0.023 RESID 98 (S): CA 61.890 61.890 61.834 0.056 RESID 98 (S): CB 63.040 63.040 63.210 -0.170 RESID 98 (S): H 7.900 7.900 8.521 -0.621 RESID 99 (A): N 123.150 123.150 125.136 -1.986 RESID 99 (A): HA 4.330 4.330 3.919 0.411 RESID 99 (A): CA 55.330 55.330 54.876 0.454 RESID 99 (A): CB 18.180 18.180 17.658 0.522 RESID 99 (A): H 8.050 8.050 8.123 -0.073 RESID 100 (F): N 118.170 118.170 118.542 -0.372 RESID 100 (F): HA 4.210 4.210 4.175 0.035 RESID 100 (F): CA 64.110 64.110 62.115 1.995 RESID 100 (F): CB 39.180 39.180 38.474 0.706 RESID 100 (F): H 8.630 8.630 8.318 0.312 RESID 101 (Y): N 120.660 120.660 115.187 5.473 RESID 101 (Y): HA 3.980 3.980 4.349 -0.369 RESID 101 (Y): CA 62.380 62.380 59.401 2.979 RESID 101 (Y): CB 37.680 37.680 37.549 0.131 RESID 101 (Y): H 8.530 8.530 6.896 1.634 RESID 102 (Q): N 114.920 114.920 116.508 -1.588 RESID 102 (Q): HA 4.070 4.070 4.300 -0.230 RESID 102 (Q): CA 57.860 57.860 57.697 0.163 RESID 102 (Q): CB 29.720 29.720 29.689 0.031 RESID 102 (Q): H 8.340 8.340 8.420 -0.080 RESID 103 (T): N 108.790 108.790 109.454 -0.664 RESID 103 (T): HA 4.380 4.380 4.528 -0.148 RESID 103 (T): CA 62.550 62.550 62.994 -0.444 RESID 103 (T): CB 70.160 70.160 70.314 -0.154 RESID 103 (T): H 7.530 7.530 8.182 -0.652 RESID 104 (T): N 112.180 112.180 113.800 -1.620 RESID 104 (T): HA 4.430 4.430 4.528 -0.098 RESID 104 (T): CA 62.230 62.230 63.354 -1.124 RESID 104 (T): CB 70.560 70.560 71.857 -1.297 RESID 104 (T): H 8.550 8.550 8.203 0.347 RESID 105 (G): N 109.480 109.480 110.512 -1.032 RESID 105 (G): CA 45.500 45.500 45.270 0.230 RESID 105 (G): H 8.330 8.330 8.561 -0.231 RESID 106 (V): N 119.710 119.710 118.739 0.971 RESID 106 (V): HA 4.170 4.170 4.449 -0.279 RESID 106 (V): CA 60.880 60.880 60.305 0.575 RESID 106 (V): CB 35.010 35.010 34.772 0.238 RESID 106 (V): H 7.690 7.690 7.995 -0.305 RESID 107 (V): N 125.410 125.410 117.104 8.306 RESID 107 (V): HA 4.000 4.000 4.149 -0.149 RESID 107 (V): CA 63.410 63.410 61.546 1.864 RESID 107 (V): CB 36.500 36.500 31.490 5.010 RESID 107 (V): H 8.480 8.480 8.145 0.335 RESID 108 (N): CA 56.390 56.390 55.811 0.579 RESID 108 (N): CB 37.720 37.720 38.079 -0.359 RESID 109 (S): N 114.880 114.880 115.774 -0.894 RESID 109 (S): HA 4.060 4.060 4.053 0.007 RESID 109 (S): CA 61.280 61.280 62.401 -1.121 RESID 109 (S): CB 61.880 61.880 63.058 -1.178 RESID 109 (S): H 8.400 8.400 8.544 -0.144 RESID 110 (R): N 124.470 124.470 121.598 2.872 RESID 110 (R): HA 4.040 4.040 4.079 -0.039 RESID 110 (R): CA 59.190 59.190 59.174 0.016 RESID 110 (R): CB 29.410 29.410 30.046 -0.636 RESID 110 (R): H 7.580 7.580 7.738 -0.158 RESID 111 (F): N 120.720 120.720 119.436 1.284 RESID 111 (F): HA 4.220 4.220 4.415 -0.195 RESID 111 (F): CA 60.480 60.480 60.938 -0.458 RESID 111 (F): CB 39.500 39.500 39.998 -0.499 RESID 111 (F): H 7.470 7.470 7.478 -0.008 RESID 112 (I): N 116.540 116.540 119.549 -3.009 RESID 112 (I): HA 3.550 3.550 3.723 -0.173 RESID 112 (I): CA 65.640 65.640 65.478 0.162 RESID 112 (I): CB 37.570 37.570 37.684 -0.114 RESID 112 (I): H 7.480 7.480 9.311 -1.831 RESID 113 (S): N 115.790 115.790 114.879 0.911 RESID 113 (S): HA 3.980 3.980 4.141 -0.161 RESID 113 (S): CA 62.450 62.450 61.827 0.623 RESID 113 (S): CB 62.710 62.710 62.458 0.252 RESID 113 (S): H 8.280 8.280 8.541 -0.261 RESID 114 (E): N 122.580 122.580 122.248 0.332 RESID 114 (E): HA 3.980 3.980 4.086 -0.106 RESID 114 (E): CA 59.560 59.560 58.917 0.643 RESID 114 (E): CB 29.190 29.190 29.327 -0.137 RESID 114 (E): H 8.330 8.330 7.634 0.696 RESID 115 (I): N 120.010 120.010 120.772 -0.762 RESID 115 (I): HA 3.610 3.610 3.724 -0.114 RESID 115 (I): CA 65.060 65.060 65.301 -0.241 RESID 115 (I): CB 36.510 36.510 37.879 -1.369 RESID 115 (I): H 7.810 7.810 7.234 0.576 RESID 116 (R): N 119.620 119.620 121.037 -1.417 RESID 116 (R): HA 3.730 3.730 3.915 -0.185 RESID 116 (R): CA 61.190 61.190 60.266 0.924 RESID 116 (R): CB 30.270 30.270 30.204 0.066 RESID 116 (R): H 8.350 8.350 8.851 -0.501 RESID 117 (S): N 115.200 115.200 115.142 0.058 RESID 117 (S): HA 4.140 4.140 4.260 -0.120 RESID 117 (S): CA 61.720 61.720 61.594 0.126 RESID 117 (S): CB 62.690 62.690 62.811 -0.121 RESID 117 (S): H 7.980 7.980 7.748 0.232 RESID 118 (L): N 123.530 123.530 123.783 -0.253 RESID 118 (L): HA 3.840 3.840 4.019 -0.179 RESID 118 (L): CA 58.050 58.050 58.156 -0.106 RESID 118 (L): CB 42.470 42.470 41.980 0.490 RESID 118 (L): H 8.170 8.170 7.337 0.833 RESID 119 (I): N 119.100 119.100 119.163 -0.063 RESID 119 (I): HA 3.510 3.510 3.932 -0.422 RESID 119 (I): CA 66.640 66.640 65.838 0.802 RESID 119 (I): CB 38.010 38.010 37.580 0.430 RESID 119 (I): H 8.380 8.380 8.750 -0.370 RESID 120 (G): N 103.740 103.740 106.790 -3.050 RESID 120 (G): CA 47.380 47.380 47.305 0.075 RESID 120 (G): H 8.170 8.170 7.845 0.325 RESID 121 (M): N 120.940 120.940 121.031 -0.091 RESID 121 (M): HA 4.070 4.070 4.057 0.013 RESID 121 (M): CA 58.730 58.730 58.238 0.492 RESID 121 (M): CB 32.990 32.990 32.331 0.659 RESID 121 (M): H 7.690 7.690 7.253 0.437 RESID 122 (F): N 119.500 119.500 117.553 1.947 RESID 122 (F): HA 4.390 4.390 4.146 0.244 RESID 122 (F): CA 59.720 59.720 61.359 -1.639 RESID 122 (F): CB 38.260 38.260 38.047 0.213 RESID 122 (F): H 8.470 8.470 7.680 0.790 RESID 123 (A): N 122.250 122.250 120.770 1.480 RESID 123 (A): HA 4.200 4.200 4.052 0.148 RESID 123 (A): CA 54.340 54.340 55.219 -0.879 RESID 123 (A): CB 19.140 19.140 18.247 0.893 RESID 123 (A): H 8.360 8.360 7.939 0.421 RESID 124 (Q): N 117.120 117.120 117.535 -0.415 RESID 124 (Q): HA 4.150 4.150 4.059 0.091 RESID 124 (Q): CA 57.170 57.170 57.853 -0.683 RESID 124 (Q): CB 29.040 29.040 28.122 0.918 RESID 124 (Q): H 7.720 7.720 7.526 0.194 RESID 125 (A): N 122.810 122.810 122.817 -0.007 RESID 125 (A): HA 4.210 4.210 4.081 0.129 RESID 125 (A): CA 53.650 53.650 54.822 -1.172 RESID 125 (A): CB 18.960 18.960 18.218 0.742 RESID 125 (A): H 7.890 7.890 7.566 0.324 RESID 126 (S): N 113.750 113.750 114.496 -0.746 RESID 126 (S): HA 4.360 4.360 4.181 0.179 RESID 126 (S): CA 59.090 59.090 60.866 -1.776 RESID 126 (S): CB 63.850 63.850 62.970 0.880 RESID 126 (S): H 7.980 7.980 7.905 0.075 RESID 127 (A): N 124.960 124.960 124.530 0.430 RESID 127 (A): HA 4.240 4.240 4.076 0.164 RESID 127 (A): CA 53.170 53.170 54.269 -1.099 RESID 127 (A): CB 19.010 19.010 18.192 0.818 RESID 127 (A): H 7.960 7.960 7.607 0.353 RESID 128 (N): N 116.910 116.910 114.773 2.137 RESID 128 (N): HA 4.630 4.630 4.481 0.149 RESID 128 (N): CA 53.550 53.550 54.743 -1.193 RESID 128 (N): CB 39.180 39.180 38.499 0.681 RESID 128 (N): H 8.100 8.100 7.768 0.332 RESID 129 (D): N 120.680 120.680 118.938 1.742 RESID 129 (D): HA 4.530 4.530 4.487 0.043 RESID 129 (D): CA 54.700 54.700 56.583 -1.883 RESID 129 (D): CB 41.150 41.150 41.085 0.065 RESID 129 (D): H 8.110 8.110 7.846 0.264 RESID 130 (V): N 119.670 119.670 115.018 4.652 RESID 130 (V): HA 3.870 3.870 3.939 -0.069 RESID 130 (V): CA 63.170 63.170 64.223 -1.053 RESID 130 (V): CB 32.410 32.410 32.345 0.065 RESID 130 (V): H 7.860 7.860 7.428 0.432 RESID 131 (Y): N 122.030 122.030 112.613 9.417 RESID 131 (Y): HA 4.470 4.470 4.609 -0.139 RESID 131 (Y): CA 58.090 58.090 56.307 1.783 RESID 131 (Y): CB 38.450 38.450 38.775 -0.325 RESID 131 (Y): H 8.040 8.040 7.298 0.742 RESID 132 (A): N 124.840 124.840 122.838 2.002 RESID 132 (A): HA 4.220 4.220 4.685 -0.465 RESID 132 (A): CA 52.840 52.840 52.091 0.749 RESID 132 (A): CB 19.240 19.240 18.894 0.346 RESID 132 (A): H 7.920 7.920 8.365 -0.445 RESID 133 (S): N 114.780 114.780 118.244 -3.464 RESID 133 (S): HA 4.340 4.340 4.593 -0.253 RESID 133 (S): CA 58.410 58.410 57.779 0.631 RESID 133 (S): CB 64.040 64.040 63.846 0.194 RESID 133 (S): H 8.100 8.100 8.160 -0.060 N HA C CA CB H RESID 4 (Q): 1.466 0.070 ----- -1.340 0.458 -0.380 RESID 5 (A): 5.767 -0.248 ----- 1.507 -2.409 0.708 RESID 6 (N): 1.840 -0.187 ----- -0.558 -0.928 -0.265 RESID 7 (T): 3.032 0.208 ----- -2.038 -0.208 0.254 RESID 8 (P): ----- -0.381 ----- ----- ----- ----- RESID 9 (W): -1.300 0.354 ----- -4.124 0.304 0.259 RESID 10 (S): -2.336 0.440 ----- 0.846 0.476 -0.032 RESID 11 (S): -3.368 -0.098 ----- 0.064 -0.556 0.318 RESID 12 (K): -4.505 -0.036 ----- 0.763 -0.181 -0.865 RESID 13 (A): -0.621 0.158 ----- -0.134 -0.185 -0.265 RESID 14 (N): 2.328 -0.023 ----- 0.331 -0.027 0.097 RESID 15 (A): 2.122 0.450 ----- 0.697 1.386 0.493 RESID 16 (D): -1.437 0.073 ----- 0.301 1.549 0.603 RESID 17 (A): -2.083 0.184 ----- -0.188 -0.004 0.117 RESID 18 (F): 2.848 -0.258 ----- 0.438 0.547 0.394 RESID 19 (I): 1.559 0.140 ----- 0.669 -0.243 1.729 RESID 20 (N): -2.704 0.015 ----- 0.196 0.004 0.039 RESID 21 (S): 1.355 0.015 ----- 1.569 -0.199 -0.218 RESID 22 (F): 0.928 -0.114 ----- -0.603 -0.698 1.070 RESID 23 (I): -0.217 -0.756 ----- 1.073 0.749 0.510 RESID 24 (S): -0.261 0.043 ----- -0.000 -0.242 -0.170 RESID 25 (A): -0.120 0.005 ----- 0.666 -0.230 0.181 RESID 26 (A): 0.254 0.047 ----- 1.253 -1.716 0.484 RESID 27 (S): 3.779 -0.135 ----- 0.695 -0.485 0.268 RESID 28 (N): 1.797 -0.274 ----- 1.450 -0.576 0.024 RESID 29 (T): -5.790 -0.165 ----- -0.579 1.679 -0.051 RESID 30 (G): -0.818 ----- ----- 1.387 ----- -0.475 RESID 31 (S): -0.213 -0.299 ----- 2.041 0.003 -0.139 RESID 32 (F): -2.686 0.638 ----- -1.782 2.734 0.031 RESID 33 (S): 3.090 0.052 ----- -2.039 1.592 1.183 RESID 34 (Q): -0.619 0.032 ----- 0.153 -0.345 0.070 RESID 35 (D): 0.777 -0.086 ----- 0.348 1.095 -0.246 RESID 36 (Q): -0.263 -0.224 ----- 1.703 1.239 -0.215 RESID 37 (M): -1.060 0.239 ----- -2.491 -2.849 0.043 RESID 38 (E): 2.258 0.084 ----- -0.380 -0.332 0.675 RESID 39 (N): 2.417 0.061 ----- 0.406 -0.100 0.292 RESID 40 (M): 4.737 -0.261 ----- 0.735 1.537 1.118 RESID 41 (S): 0.940 ----- ----- 0.856 ----- 0.092 RESID 42 (L): 3.412 -0.670 ----- 2.710 ----- 0.678 RESID 43 (I): 3.838 -0.115 ----- -2.501 2.109 0.312 RESID 44 (G): -5.859 ----- ----- 1.539 ----- 0.034 RESID 45 (N): -3.426 -0.115 ----- 0.954 -1.196 -0.044 RESID 46 (T): 1.559 0.354 ----- -3.539 1.106 -0.126 RESID 47 (L): 1.554 ----- ----- 5.218 0.442 0.259 RESID 48 (M): 8.042 0.070 ----- 0.490 ----- 0.629 RESID 49 (A): ----- 0.071 ----- -1.946 1.329 -0.133 RESID 50 (A): 1.788 0.068 ----- 0.054 -0.018 -0.035 RESID 51 (M): 2.395 ----- ----- 0.363 -2.845 0.788 RESID 52 (D): 0.622 0.072 ----- -0.096 0.870 -0.054 RESID 53 (N): 0.647 0.040 ----- -0.547 0.404 -0.252 RESID 54 (M): 1.981 -0.053 ----- 1.310 0.772 0.048 RESID 55 (G): 3.690 ----- ----- 1.288 ----- 0.557 RESID 56 (G): 0.432 ----- ----- 0.439 ----- 0.016 RESID 57 (R): 2.175 -0.255 ----- 0.581 -1.186 -0.100 RESID 58 (I): 0.550 -0.451 ----- 2.813 -1.843 -0.218 RESID 59 (T): 0.841 -0.096 ----- -0.150 -1.752 -1.203 RESID 61 (S): ----- 0.006 ----- -0.639 ----- ----- RESID 62 (K): 1.381 ----- ----- 0.354 ----- 0.094 RESID 63 (L): -1.673 -0.116 ----- 0.410 -0.158 -0.093 RESID 64 (Q): -2.567 0.220 ----- -0.468 0.152 -0.332 RESID 65 (A): 0.285 -0.055 ----- 0.638 -0.909 -0.132 RESID 66 (L): ----- -0.421 ----- 0.483 -1.663 -0.677 RESID 67 (D): 0.161 0.186 ----- 1.227 0.323 -0.396 RESID 68 (M): -0.442 -0.415 ----- -1.243 ----- 0.559 RESID 69 (A): 1.319 -0.103 ----- 0.502 -0.468 0.384 RESID 70 (F): -0.800 -0.035 ----- 0.599 0.739 0.149 RESID 71 (A): -0.554 -0.423 ----- 0.312 1.563 1.149 RESID 72 (S): -3.138 -0.090 ----- 0.831 -0.658 0.667 RESID 73 (S): -1.341 0.020 ----- 0.290 -0.048 -0.628 RESID 74 (V): 1.635 -0.136 ----- 1.253 0.616 0.734 RESID 75 (A): -0.092 -0.171 ----- 0.257 -0.196 0.751 RESID 76 (Q): -0.603 0.554 ----- -0.446 ----- 1.574 RESID 77 (I): ----- 0.015 ----- -0.619 0.513 -1.040 RESID 78 (A): 1.500 -0.461 ----- 0.470 0.067 0.790 RESID 79 (A): -4.798 0.192 ----- -0.926 0.814 -0.404 RESID 80 (S): 0.962 -0.007 ----- 0.716 0.580 -0.319 RESID 81 (Q): -0.974 0.210 ----- -1.438 0.718 -0.260 RESID 82 (G): 1.804 ----- ----- 0.603 ----- -0.081 RESID 83 (G): 0.905 ----- ----- 0.950 ----- 0.290 RESID 84 (D): 1.955 0.042 ----- -0.038 -0.126 0.093 RESID 85 (L): 0.568 -0.087 ----- 0.786 -0.129 0.077 RESID 86 (G): 3.776 ----- ----- 0.279 ----- 0.628 RESID 87 (V): 1.812 -0.108 ----- 1.017 0.165 0.453 RESID 88 (T): -0.329 -0.127 ----- -0.597 0.613 0.460 RESID 89 (T): 0.231 0.222 ----- 0.778 ----- -0.024 RESID 90 (N): 0.383 -0.083 ----- 0.364 0.390 -0.133 RESID 91 (A): -1.190 0.249 ----- 0.199 -0.130 -0.334 RESID 92 (I): -0.526 0.354 ----- -1.825 ----- -0.430 RESID 93 (A): -0.084 -0.015 ----- 0.532 0.061 -0.020 RESID 94 (D): 2.008 0.081 ----- 0.573 -0.261 0.290 RESID 95 (A): 2.433 0.296 ----- 0.253 0.156 0.901 RESID 96 (L): 0.647 0.084 ----- -0.135 1.188 1.090 RESID 97 (T): 0.896 0.534 ----- 0.990 -0.188 -0.350 RESID 98 (S): -2.465 -0.023 ----- 0.056 -0.170 -0.621 RESID 99 (A): -1.986 0.411 ----- 0.454 0.522 -0.073 RESID 100 (F): -0.372 0.035 ----- 1.995 0.706 0.312 RESID 101 (Y): 5.473 -0.369 ----- 2.979 0.131 1.634 RESID 102 (Q): -1.588 -0.230 ----- 0.163 0.031 -0.080 RESID 103 (T): -0.664 -0.148 ----- -0.444 -0.154 -0.652 RESID 104 (T): -1.620 -0.098 ----- -1.124 -1.297 0.347 RESID 105 (G): -1.032 ----- ----- 0.230 ----- -0.231 RESID 106 (V): 0.971 -0.279 ----- 0.575 0.238 -0.305 RESID 107 (V): 8.306 -0.149 ----- 1.864 5.010 0.335 RESID 108 (N): ----- ----- ----- 0.579 -0.359 ----- RESID 109 (S): -0.894 0.007 ----- -1.121 -1.178 -0.144 RESID 110 (R): 2.872 -0.039 ----- 0.016 -0.636 -0.158 RESID 111 (F): 1.284 -0.195 ----- -0.458 -0.499 -0.008 RESID 112 (I): -3.009 -0.173 ----- 0.162 -0.114 -1.831 RESID 113 (S): 0.911 -0.161 ----- 0.623 0.252 -0.261 RESID 114 (E): 0.332 -0.106 ----- 0.643 -0.137 0.696 RESID 115 (I): -0.762 -0.114 ----- -0.241 -1.369 0.576 RESID 116 (R): -1.417 -0.185 ----- 0.924 0.066 -0.501 RESID 117 (S): 0.058 -0.120 ----- 0.126 -0.121 0.232 RESID 118 (L): -0.253 -0.179 ----- -0.106 0.490 0.833 RESID 119 (I): -0.063 -0.422 ----- 0.802 0.430 -0.370 RESID 120 (G): -3.050 ----- ----- 0.075 ----- 0.325 RESID 121 (M): -0.091 0.013 ----- 0.492 0.659 0.437 RESID 122 (F): 1.947 0.244 ----- -1.639 0.213 0.790 RESID 123 (A): 1.480 0.148 ----- -0.879 0.893 0.421 RESID 124 (Q): -0.415 0.091 ----- -0.683 0.918 0.194 RESID 125 (A): -0.007 0.129 ----- -1.172 0.742 0.324 RESID 126 (S): -0.746 0.179 ----- -1.776 0.880 0.075 RESID 127 (A): 0.430 0.164 ----- -1.099 0.818 0.353 RESID 128 (N): 2.137 0.149 ----- -1.193 0.681 0.332 RESID 129 (D): 1.742 0.043 ----- -1.883 0.065 0.264 RESID 130 (V): 4.652 -0.069 ----- -1.053 0.065 0.432 RESID 131 (Y): 9.417 -0.139 ----- 1.783 -0.325 0.742 RESID 132 (A): 2.002 -0.465 ----- 0.749 0.346 -0.445 RESID 133 (S): -3.464 -0.253 ----- 0.631 0.194 -0.060 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 124 Average Difference: -0.509 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 133 Average Difference: 0.006 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 129 Average Difference: -0.174 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 110 Average Difference: -0.116 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 127 Average Difference: -0.142 +/- 0.537 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 105.130 3.020 RESID 3 (G): CA 45.500 45.500 45.295 0.205 RESID 3 (G): H 8.270 8.270 8.249 0.021 RESID 4 (Q): N 119.700 119.700 119.882 -0.182 RESID 4 (Q): HA 4.210 4.210 4.418 -0.208 RESID 4 (Q): CA 55.900 55.900 54.362 1.538 RESID 4 (Q): CB 29.490 29.490 31.177 -1.687 RESID 4 (Q): H 8.140 8.140 7.498 0.642 RESID 5 (A): N 124.130 124.130 125.286 -1.156 RESID 5 (A): HA 4.170 4.170 4.277 -0.107 RESID 5 (A): CA 52.880 52.880 52.010 0.870 RESID 5 (A): CB 19.220 19.220 19.945 -0.725 RESID 5 (A): H 8.180 8.180 8.165 0.015 RESID 6 (N): N 118.550 118.550 117.657 0.893 RESID 6 (N): HA 4.500 4.500 4.436 0.064 RESID 6 (N): CA 52.600 52.600 55.063 -2.463 RESID 6 (N): CB 37.980 37.980 38.830 -0.850 RESID 6 (N): H 8.340 8.340 8.771 -0.431 RESID 7 (T): N 115.300 115.300 109.129 6.171 RESID 7 (T): HA 4.580 4.580 4.352 0.228 RESID 7 (T): CA 56.790 56.790 58.329 -1.539 RESID 7 (T): CB 69.250 69.250 69.609 -0.359 RESID 7 (T): H 7.480 7.480 7.257 0.223 RESID 8 (P): HA 3.830 3.830 4.278 -0.448 RESID 9 (W): N 113.180 113.180 115.011 -1.831 RESID 9 (W): HA 4.810 4.810 4.580 0.230 RESID 9 (W): CA 52.900 52.900 56.726 -3.826 RESID 9 (W): CB 28.760 28.760 28.113 0.647 RESID 9 (W): H 7.190 7.190 6.856 0.334 RESID 10 (S): N 110.440 110.440 115.242 -4.802 RESID 10 (S): HA 4.710 4.710 4.279 0.431 RESID 10 (S): CA 59.760 59.760 59.508 0.252 RESID 10 (S): CB 63.220 63.220 62.903 0.318 RESID 10 (S): H 7.200 7.200 7.454 -0.254 RESID 11 (S): N 112.000 112.000 113.688 -1.688 RESID 11 (S): HA 4.520 4.520 4.623 -0.103 RESID 11 (S): CA 56.930 56.930 57.044 -0.114 RESID 11 (S): CB 65.850 65.850 65.952 -0.102 RESID 11 (S): H 7.460 7.460 7.182 0.278 RESID 12 (K): N 120.310 120.310 123.467 -3.157 RESID 12 (K): HA 3.940 3.940 3.999 -0.059 RESID 12 (K): CA 60.630 60.630 60.445 0.185 RESID 12 (K): CB 32.100 32.100 32.164 -0.064 RESID 12 (K): H 7.990 7.990 8.762 -0.772 RESID 13 (A): N 119.830 119.830 121.701 -1.871 RESID 13 (A): HA 4.160 4.160 4.290 -0.130 RESID 13 (A): CA 55.080 55.080 55.139 -0.059 RESID 13 (A): CB 18.150 18.150 18.526 -0.376 RESID 13 (A): H 8.360 8.360 8.237 0.123 RESID 14 (N): N 119.060 119.060 116.825 2.235 RESID 14 (N): HA 4.360 4.360 4.416 -0.056 RESID 14 (N): CA 56.140 56.140 56.022 0.118 RESID 14 (N): CB 38.290 38.290 38.019 0.271 RESID 14 (N): H 7.960 7.960 8.327 -0.367 RESID 15 (A): N 125.510 125.510 123.306 2.204 RESID 15 (A): HA 4.340 4.340 4.012 0.328 RESID 15 (A): CA 55.870 55.870 55.104 0.766 RESID 15 (A): CB 19.550 19.550 18.469 1.081 RESID 15 (A): H 8.440 8.440 7.834 0.606 RESID 16 (D): N 118.080 118.080 119.263 -1.183 RESID 16 (D): HA 4.360 4.360 4.236 0.124 RESID 16 (D): CA 57.350 57.350 56.862 0.488 RESID 16 (D): CB 42.310 42.310 40.077 2.233 RESID 16 (D): H 8.390 8.390 8.278 0.112 RESID 17 (A): N 120.350 120.350 121.382 -1.032 RESID 17 (A): HA 4.110 4.110 4.020 0.090 RESID 17 (A): CA 55.100 55.100 54.731 0.369 RESID 17 (A): CB 18.280 18.280 18.257 0.023 RESID 17 (A): H 7.650 7.650 7.619 0.031 RESID 18 (F): N 121.310 121.310 119.522 1.788 RESID 18 (F): HA 3.770 3.770 4.057 -0.287 RESID 18 (F): CA 62.180 62.180 61.464 0.716 RESID 18 (F): CB 39.620 39.620 39.329 0.291 RESID 18 (F): H 8.650 8.650 7.716 0.934 RESID 19 (I): N 119.770 119.770 118.917 0.853 RESID 19 (I): HA 3.460 3.460 3.065 0.395 RESID 19 (I): CA 65.010 65.010 62.998 2.012 RESID 19 (I): CB 37.210 37.210 36.114 1.096 RESID 19 (I): H 8.920 8.920 8.046 0.874 RESID 20 (N): N 116.910 116.910 119.511 -2.601 RESID 20 (N): HA 4.370 4.370 4.446 -0.076 RESID 20 (N): CA 57.100 57.100 56.166 0.934 RESID 20 (N): CB 38.330 38.330 37.972 0.358 RESID 20 (N): H 8.440 8.440 8.264 0.176 RESID 21 (S): N 117.000 117.000 115.464 1.536 RESID 21 (S): HA 4.120 4.120 4.222 -0.102 RESID 21 (S): CA 62.690 62.690 60.741 1.949 RESID 21 (S): CB 62.800 62.800 62.975 -0.175 RESID 21 (S): H 8.130 8.130 8.353 -0.223 RESID 22 (F): N 124.180 124.180 123.355 0.825 RESID 22 (F): HA 3.970 3.970 4.067 -0.097 RESID 22 (F): CA 60.920 60.920 61.291 -0.371 RESID 22 (F): CB 38.380 38.380 39.030 -0.650 RESID 22 (F): H 8.530 8.530 7.572 0.958 RESID 23 (I): N 120.160 120.160 120.503 -0.343 RESID 23 (I): HA 3.030 3.030 3.773 -0.743 RESID 23 (I): CA 64.560 64.560 63.671 0.889 RESID 23 (I): CB 37.200 37.200 36.592 0.608 RESID 23 (I): H 8.600 8.600 7.998 0.602 RESID 24 (S): N 114.900 114.900 115.538 -0.638 RESID 24 (S): HA 4.050 4.050 4.110 -0.060 RESID 24 (S): CA 61.790 61.790 61.963 -0.173 RESID 24 (S): CB 62.840 62.840 62.559 0.281 RESID 24 (S): H 7.890 7.890 7.854 0.036 RESID 25 (A): N 123.190 123.190 123.400 -0.210 RESID 25 (A): HA 4.080 4.080 4.038 0.042 RESID 25 (A): CA 55.170 55.170 54.484 0.685 RESID 25 (A): CB 18.210 18.210 18.213 -0.003 RESID 25 (A): H 8.100 8.100 7.832 0.268 RESID 26 (A): N 122.040 122.040 121.869 0.171 RESID 26 (A): HA 4.100 4.100 4.050 0.050 RESID 26 (A): CA 55.550 55.550 54.279 1.271 RESID 26 (A): CB 16.390 16.390 18.091 -1.701 RESID 26 (A): H 8.850 8.850 8.335 0.515 RESID 27 (S): N 116.720 116.720 113.062 3.658 RESID 27 (S): HA 4.160 4.160 4.259 -0.099 RESID 27 (S): CA 62.110 62.110 61.692 0.418 RESID 27 (S): CB 62.930 62.930 63.145 -0.215 RESID 27 (S): H 8.550 8.550 8.382 0.168 RESID 28 (N): N 117.810 117.810 115.716 2.094 RESID 28 (N): HA 4.590 4.590 4.939 -0.349 RESID 28 (N): CA 54.810 54.810 53.005 1.805 RESID 28 (N): CB 39.030 39.030 39.211 -0.181 RESID 28 (N): H 7.680 7.680 7.742 -0.062 RESID 29 (T): N 109.080 109.080 115.388 -6.308 RESID 29 (T): HA 4.170 4.170 4.312 -0.142 RESID 29 (T): CA 64.530 64.530 65.403 -0.873 RESID 29 (T): CB 71.260 71.260 69.307 1.953 RESID 29 (T): H 7.570 7.570 7.723 -0.153 RESID 30 (G): N 108.750 108.750 108.455 0.295 RESID 30 (G): CA 46.210 46.210 45.670 0.540 RESID 30 (G): H 7.550 7.550 8.179 -0.629 RESID 31 (S): N 114.870 114.870 114.385 0.485 RESID 31 (S): HA 4.120 4.120 4.438 -0.318 RESID 31 (S): CA 59.750 59.750 58.260 1.490 RESID 31 (S): CB 64.020 64.020 63.923 0.097 RESID 31 (S): H 7.820 7.820 7.626 0.194 RESID 32 (F): N 117.840 117.840 120.331 -2.491 RESID 32 (F): HA 4.860 4.860 4.449 0.411 RESID 32 (F): CA 56.460 56.460 58.411 -1.951 RESID 32 (F): CB 41.230 41.230 37.372 3.858 RESID 32 (F): H 8.140 8.140 7.919 0.221 RESID 33 (S): N 120.050 120.050 118.579 1.471 RESID 33 (S): HA 4.470 4.470 4.403 0.067 RESID 33 (S): CA 56.880 56.880 58.518 -1.638 RESID 33 (S): CB 65.740 65.740 64.841 0.899 RESID 33 (S): H 9.410 9.410 8.284 1.126 RESID 34 (Q): N 121.440 121.440 121.466 -0.026 RESID 34 (Q): HA 3.980 3.980 3.917 0.063 RESID 34 (Q): CA 59.610 59.610 59.764 -0.154 RESID 34 (Q): CB 28.160 28.160 28.259 -0.099 RESID 34 (Q): H 9.000 9.000 8.972 0.028 RESID 35 (D): N 118.150 118.150 117.591 0.559 RESID 35 (D): HA 4.370 4.370 4.394 -0.024 RESID 35 (D): CA 57.470 57.470 57.212 0.258 RESID 35 (D): CB 41.150 41.150 39.854 1.296 RESID 35 (D): H 8.390 8.390 8.519 -0.129 RESID 36 (Q): N 118.280 118.280 118.228 0.052 RESID 36 (Q): HA 3.990 3.990 4.189 -0.199 RESID 36 (Q): CA 59.370 59.370 57.781 1.589 RESID 36 (Q): CB 29.930 29.930 28.613 1.317 RESID 36 (Q): H 7.690 7.690 7.483 0.207 RESID 37 (M): N 117.430 117.430 118.839 -1.409 RESID 37 (M): HA 4.260 4.260 3.979 0.281 RESID 37 (M): CA 56.600 56.600 59.525 -2.925 RESID 37 (M): CB 29.410 29.410 32.214 -2.804 RESID 37 (M): H 8.320 8.320 8.148 0.172 RESID 38 (E): N 122.270 122.270 120.098 2.172 RESID 38 (E): HA 3.990 3.990 3.991 -0.001 RESID 38 (E): CA 59.610 59.610 59.590 0.020 RESID 38 (E): CB 29.090 29.090 29.234 -0.144 RESID 38 (E): H 8.480 8.480 7.913 0.567 RESID 39 (N): N 119.510 119.510 118.092 1.418 RESID 39 (N): HA 4.480 4.480 4.422 0.058 RESID 39 (N): CA 56.050 56.050 55.786 0.264 RESID 39 (N): CB 37.780 37.780 38.110 -0.330 RESID 39 (N): H 7.910 7.910 7.574 0.336 RESID 40 (M): N 121.400 121.400 118.437 2.963 RESID 40 (M): HA 3.810 3.810 4.142 -0.332 RESID 40 (M): CA 59.960 59.960 59.181 0.779 RESID 40 (M): CB 34.010 34.010 32.543 1.467 RESID 40 (M): H 8.570 8.570 7.860 0.710 RESID 41 (S): N 115.230 115.230 113.951 1.279 RESID 41 (S): CA 61.850 61.850 60.496 1.354 RESID 41 (S): H 7.970 7.970 7.776 0.194 RESID 42 (L): N 123.360 123.360 119.749 3.611 RESID 42 (L): HA 3.710 3.710 4.397 -0.687 RESID 42 (L): CA 58.180 58.180 55.846 2.334 RESID 42 (L): H 8.160 8.160 7.362 0.798 RESID 43 (I): N 120.360 120.360 116.919 3.441 RESID 43 (I): HA 4.170 4.170 4.326 -0.156 RESID 43 (I): CA 56.880 56.880 59.643 -2.763 RESID 43 (I): CB 42.050 42.050 39.048 3.002 RESID 43 (I): H 7.890 7.890 7.529 0.361 RESID 44 (G): N 108.000 108.000 113.076 -5.076 RESID 44 (G): CA 48.330 48.330 46.610 1.720 RESID 44 (G): H 8.620 8.620 8.803 -0.183 RESID 45 (N): N 119.280 119.280 121.665 -2.385 RESID 45 (N): HA 4.410 4.410 4.463 -0.053 RESID 45 (N): CA 56.450 56.450 55.878 0.572 RESID 45 (N): CB 37.470 37.470 38.097 -0.627 RESID 45 (N): H 8.220 8.220 8.271 -0.051 RESID 46 (T): N 117.950 117.950 116.666 1.284 RESID 46 (T): HA 4.350 4.350 4.069 0.281 RESID 46 (T): CA 62.540 62.540 65.761 -3.221 RESID 46 (T): CB 69.950 69.950 68.477 1.473 RESID 46 (T): H 8.030 8.030 8.151 -0.121 RESID 47 (L): N 122.190 122.190 122.612 -0.422 RESID 47 (L): CA 62.620 62.620 57.949 4.671 RESID 47 (L): CB 41.990 41.990 41.831 0.159 RESID 47 (L): H 7.910 7.910 7.501 0.409 RESID 48 (M): N 124.700 124.700 116.761 7.939 RESID 48 (M): HA 4.120 4.120 4.128 -0.008 RESID 48 (M): CA 59.230 59.230 56.751 2.479 RESID 48 (M): H 8.250 8.250 7.723 0.527 RESID 49 (A): HA 4.170 4.170 4.048 0.122 RESID 49 (A): CA 52.590 52.590 54.849 -2.260 RESID 49 (A): CB 19.440 19.440 17.840 1.601 RESID 49 (A): H 7.580 7.580 7.965 -0.385 RESID 50 (A): N 123.320 123.320 120.811 2.509 RESID 50 (A): HA 4.140 4.140 4.058 0.082 RESID 50 (A): CA 54.850 54.850 54.509 0.341 RESID 50 (A): CB 18.140 18.140 18.093 0.047 RESID 50 (A): H 7.860 7.860 7.859 0.001 RESID 51 (M): N 119.320 119.320 118.489 0.831 RESID 51 (M): CA 59.580 59.580 59.183 0.397 RESID 51 (M): CB 29.030 29.030 32.273 -3.243 RESID 51 (M): H 8.390 8.390 7.853 0.537 RESID 52 (D): N 119.990 119.990 119.191 0.799 RESID 52 (D): HA 4.460 4.460 4.422 0.038 RESID 52 (D): CA 56.660 56.660 56.971 -0.311 RESID 52 (D): CB 40.860 40.860 39.903 0.957 RESID 52 (D): H 7.860 7.860 8.114 -0.254 RESID 53 (N): N 117.480 117.480 118.740 -1.260 RESID 53 (N): HA 4.620 4.620 4.567 0.053 RESID 53 (N): CA 54.400 54.400 55.359 -0.959 RESID 53 (N): CB 39.160 39.160 38.600 0.560 RESID 53 (N): H 7.850 7.850 7.953 -0.103 RESID 54 (M): N 118.520 118.520 118.084 0.436 RESID 54 (M): HA 4.250 4.250 4.304 -0.054 RESID 54 (M): CA 57.250 57.250 56.627 0.623 RESID 54 (M): CB 33.180 33.180 31.969 1.211 RESID 54 (M): H 7.780 7.780 7.688 0.092 RESID 55 (G): N 107.550 107.550 105.812 1.738 RESID 55 (G): CA 46.270 46.270 44.871 1.399 RESID 55 (G): H 7.980 7.980 7.750 0.230 RESID 56 (G): N 107.940 107.940 107.282 0.658 RESID 56 (G): CA 45.440 45.440 44.998 0.442 RESID 56 (G): H 8.380 8.380 8.550 -0.170 RESID 57 (R): N 121.290 121.290 118.705 2.585 RESID 57 (R): HA 4.420 4.420 4.635 -0.215 RESID 57 (R): CA 55.310 55.310 54.744 0.566 RESID 57 (R): CB 30.330 30.330 31.863 -1.532 RESID 57 (R): H 7.820 7.820 7.955 -0.135 RESID 58 (I): N 124.370 124.370 123.407 0.963 RESID 58 (I): HA 3.980 3.980 4.422 -0.442 RESID 58 (I): CA 62.090 62.090 60.022 2.068 RESID 58 (I): CB 37.880 37.880 39.214 -1.334 RESID 58 (I): H 8.340 8.340 8.454 -0.114 RESID 59 (T): N 116.580 116.580 120.893 -4.313 RESID 59 (T): HA 4.770 4.770 4.839 -0.069 RESID 59 (T): CA 58.630 58.630 58.315 0.315 RESID 59 (T): CB 69.270 69.270 70.635 -1.365 RESID 59 (T): H 6.790 6.790 8.085 -1.295 RESID 61 (S): HA 4.290 4.290 4.189 0.101 RESID 61 (S): CA 61.130 61.130 61.140 -0.010 RESID 62 (K): N 124.450 124.450 121.126 3.324 RESID 62 (K): CA 59.700 59.700 58.837 0.863 RESID 62 (K): H 7.580 7.580 7.835 -0.255 RESID 63 (L): N 118.100 118.100 121.388 -3.288 RESID 63 (L): HA 3.920 3.920 4.034 -0.114 RESID 63 (L): CA 58.270 58.270 57.986 0.284 RESID 63 (L): CB 41.220 41.220 41.744 -0.524 RESID 63 (L): H 7.830 7.830 8.722 -0.892 RESID 64 (Q): N 116.980 116.980 117.997 -1.017 RESID 64 (Q): HA 4.070 4.070 3.919 0.151 RESID 64 (Q): CA 58.850 58.850 59.230 -0.380 RESID 64 (Q): CB 28.710 28.710 28.208 0.502 RESID 64 (Q): H 7.840 7.840 7.953 -0.113 RESID 65 (A): N 121.530 121.530 120.557 0.973 RESID 65 (A): HA 4.040 4.040 4.097 -0.057 RESID 65 (A): CA 55.270 55.270 54.744 0.526 RESID 65 (A): CB 17.700 17.700 18.195 -0.494 RESID 65 (A): H 7.510 7.510 7.405 0.105 RESID 66 (L): HA 3.600 3.600 4.043 -0.443 RESID 66 (L): CA 58.030 58.030 57.697 0.333 RESID 66 (L): CB 39.950 39.950 42.022 -2.072 RESID 66 (L): H 7.660 7.660 7.431 0.229 RESID 67 (D): N 119.370 119.370 118.972 0.398 RESID 67 (D): HA 4.410 4.410 4.161 0.249 RESID 67 (D): CA 58.340 58.340 57.282 1.058 RESID 67 (D): CB 40.740 40.740 40.633 0.107 RESID 67 (D): H 8.470 8.470 8.366 0.104 RESID 68 (M): N 116.880 116.880 117.658 -0.778 RESID 68 (M): HA 3.780 3.780 4.192 -0.412 RESID 68 (M): CA 57.890 57.890 59.322 -1.432 RESID 68 (M): H 7.980 7.980 7.560 0.420 RESID 69 (A): N 125.040 125.040 122.839 2.201 RESID 69 (A): HA 4.080 4.080 4.060 0.020 RESID 69 (A): CA 55.240 55.240 54.946 0.294 RESID 69 (A): CB 17.630 17.630 17.790 -0.160 RESID 69 (A): H 8.300 8.300 7.837 0.463 RESID 70 (F): N 118.720 118.720 118.946 -0.226 RESID 70 (F): HA 3.930 3.930 4.218 -0.288 RESID 70 (F): CA 62.040 62.040 60.157 1.883 RESID 70 (F): CB 39.820 39.820 38.979 0.841 RESID 70 (F): H 8.490 8.490 7.787 0.703 RESID 71 (A): N 119.680 119.680 121.007 -1.327 RESID 71 (A): HA 3.590 3.590 3.795 -0.205 RESID 71 (A): CA 55.520 55.520 54.840 0.680 RESID 71 (A): CB 19.660 19.660 17.838 1.822 RESID 71 (A): H 8.970 8.970 7.687 1.283 RESID 72 (S): N 110.850 110.850 114.046 -3.196 RESID 72 (S): HA 4.050 4.050 4.244 -0.194 RESID 72 (S): CA 62.460 62.460 61.612 0.848 RESID 72 (S): CB 62.430 62.430 63.101 -0.671 RESID 72 (S): H 8.560 8.560 7.877 0.683 RESID 73 (S): N 117.780 117.780 117.671 0.109 RESID 73 (S): HA 4.100 4.100 4.222 -0.122 RESID 73 (S): CA 62.770 62.770 61.377 1.393 RESID 73 (S): CB 62.980 62.980 63.339 -0.359 RESID 73 (S): H 7.390 7.390 7.707 -0.317 RESID 74 (V): N 120.390 120.390 118.399 1.991 RESID 74 (V): HA 3.380 3.380 3.492 -0.112 RESID 74 (V): CA 66.800 66.800 65.537 1.263 RESID 74 (V): CB 31.120 31.120 30.453 0.667 RESID 74 (V): H 7.980 7.980 7.408 0.572 RESID 75 (A): N 121.420 121.420 122.008 -0.588 RESID 75 (A): HA 3.850 3.850 4.008 -0.158 RESID 75 (A): CA 55.330 55.330 54.831 0.499 RESID 75 (A): CB 17.980 17.980 18.454 -0.474 RESID 75 (A): H 8.380 8.380 7.617 0.763 RESID 76 (Q): N 118.530 118.530 118.741 -0.211 RESID 76 (Q): HA 4.080 4.080 3.402 0.678 RESID 76 (Q): CA 57.910 57.910 58.624 -0.714 RESID 76 (Q): H 8.890 8.890 7.397 1.493 RESID 77 (I): HA 3.650 3.650 3.579 0.071 RESID 77 (I): CA 64.500 64.500 65.099 -0.599 RESID 77 (I): CB 38.410 38.410 37.754 0.656 RESID 77 (I): H 7.330 7.330 8.352 -1.022 RESID 78 (A): N 122.510 122.510 121.087 1.423 RESID 78 (A): HA 3.930 3.930 4.368 -0.438 RESID 78 (A): CA 55.190 55.190 54.554 0.636 RESID 78 (A): CB 18.680 18.680 18.801 -0.121 RESID 78 (A): H 8.530 8.530 7.552 0.978 RESID 79 (A): N 116.840 116.840 121.179 -4.339 RESID 79 (A): HA 4.240 4.240 4.017 0.223 RESID 79 (A): CA 53.550 53.550 54.447 -0.897 RESID 79 (A): CB 19.380 19.380 18.053 1.327 RESID 79 (A): H 8.040 8.040 8.474 -0.434 RESID 80 (S): N 113.080 113.080 112.879 0.201 RESID 80 (S): HA 4.210 4.210 4.242 -0.032 RESID 80 (S): CA 60.780 60.780 60.519 0.261 RESID 80 (S): CB 63.880 63.880 62.877 1.003 RESID 80 (S): H 7.650 7.650 8.027 -0.377 RESID 81 (Q): N 119.980 119.980 119.774 0.206 RESID 81 (Q): HA 4.360 4.360 4.111 0.249 RESID 81 (Q): CA 56.080 56.080 57.740 -1.660 RESID 81 (Q): CB 29.520 29.520 29.107 0.413 RESID 81 (Q): H 7.730 7.730 8.087 -0.357 RESID 82 (G): N 107.940 107.940 106.049 1.891 RESID 82 (G): CA 45.470 45.470 44.889 0.581 RESID 82 (G): H 7.970 7.970 7.913 0.057 RESID 83 (G): N 108.530 108.530 107.933 0.597 RESID 83 (G): CA 45.040 45.040 44.371 0.669 RESID 83 (G): H 8.220 8.220 8.033 0.187 RESID 84 (D): N 121.660 121.660 121.564 0.096 RESID 84 (D): HA 4.570 4.570 4.611 -0.041 RESID 84 (D): CA 54.090 54.090 54.052 0.038 RESID 84 (D): CB 41.620 41.620 41.392 0.228 RESID 84 (D): H 8.350 8.350 8.336 0.014 RESID 85 (L): N 128.240 128.240 127.177 1.063 RESID 85 (L): HA 4.150 4.150 4.238 -0.088 RESID 85 (L): CA 56.950 56.950 56.876 0.074 RESID 85 (L): CB 42.000 42.000 42.438 -0.438 RESID 85 (L): H 8.730 8.730 8.666 0.064 RESID 86 (G): N 111.510 111.510 104.993 6.517 RESID 86 (G): CA 47.670 47.670 46.785 0.885 RESID 86 (G): H 8.690 8.690 8.563 0.127 RESID 87 (V): N 123.050 123.050 122.631 0.419 RESID 87 (V): HA 3.700 3.700 3.525 0.175 RESID 87 (V): CA 66.180 66.180 66.668 -0.488 RESID 87 (V): CB 32.020 32.020 31.486 0.534 RESID 87 (V): H 7.820 7.820 7.420 0.400 RESID 88 (T): N 116.520 116.520 117.032 -0.512 RESID 88 (T): HA 3.680 3.680 3.626 0.054 RESID 88 (T): CA 66.570 66.570 67.415 -0.845 RESID 88 (T): CB 68.640 68.640 68.380 0.260 RESID 88 (T): H 8.090 8.090 7.622 0.468 RESID 89 (T): N 117.190 117.190 117.156 0.034 RESID 89 (T): HA 4.210 4.210 3.984 0.226 RESID 89 (T): CA 68.070 68.070 67.037 1.033 RESID 89 (T): H 8.520 8.520 7.723 0.797 RESID 90 (N): N 120.410 120.410 119.616 0.794 RESID 90 (N): HA 4.420 4.420 4.580 -0.160 RESID 90 (N): CA 56.150 56.150 55.714 0.436 RESID 90 (N): CB 37.880 37.880 38.022 -0.142 RESID 90 (N): H 7.810 7.810 7.755 0.055 RESID 91 (A): N 123.150 123.150 124.206 -1.056 RESID 91 (A): HA 4.320 4.320 4.187 0.133 RESID 91 (A): CA 55.500 55.500 55.003 0.497 RESID 91 (A): CB 18.450 18.450 18.803 -0.353 RESID 91 (A): H 8.070 8.070 8.479 -0.409 RESID 92 (I): N 117.980 117.980 119.337 -1.357 RESID 92 (I): HA 3.940 3.940 3.658 0.282 RESID 92 (I): CA 63.520 63.520 65.645 -2.125 RESID 92 (I): H 8.260 8.260 8.752 -0.492 RESID 93 (A): N 122.650 122.650 122.001 0.649 RESID 93 (A): HA 4.070 4.070 4.078 -0.008 RESID 93 (A): CA 56.080 56.080 55.720 0.360 RESID 93 (A): CB 18.240 18.240 18.076 0.164 RESID 93 (A): H 8.390 8.390 8.159 0.232 RESID 94 (D): N 122.060 122.060 119.832 2.228 RESID 94 (D): HA 4.400 4.400 4.343 0.057 RESID 94 (D): CA 57.790 57.790 57.073 0.717 RESID 94 (D): CB 40.140 40.140 40.337 -0.197 RESID 94 (D): H 8.840 8.840 7.691 1.149 RESID 95 (A): N 124.380 124.380 121.991 2.389 RESID 95 (A): HA 4.120 4.120 3.863 0.257 RESID 95 (A): CA 55.220 55.220 55.022 0.198 RESID 95 (A): CB 18.060 18.060 18.015 0.045 RESID 95 (A): H 8.410 8.410 7.610 0.800 RESID 96 (L): N 118.530 118.530 118.041 0.489 RESID 96 (L): HA 4.040 4.040 4.073 -0.033 RESID 96 (L): CA 58.020 58.020 58.278 -0.258 RESID 96 (L): CB 43.390 43.390 42.187 1.203 RESID 96 (L): H 8.870 8.870 8.102 0.768 RESID 97 (T): N 117.790 117.790 117.571 0.219 RESID 97 (T): HA 4.540 4.540 4.050 0.490 RESID 97 (T): CA 68.730 68.730 67.734 0.996 RESID 97 (T): CB 68.650 68.650 68.628 0.022 RESID 97 (T): H 8.450 8.450 8.926 -0.476 RESID 98 (S): N 115.210 115.210 117.126 -1.916 RESID 98 (S): HA 4.240 4.240 4.345 -0.105 RESID 98 (S): CA 61.890 61.890 61.794 0.097 RESID 98 (S): CB 63.040 63.040 62.776 0.264 RESID 98 (S): H 7.900 7.900 8.710 -0.810 RESID 99 (A): N 123.150 123.150 124.851 -1.701 RESID 99 (A): HA 4.330 4.330 4.075 0.255 RESID 99 (A): CA 55.330 55.330 54.716 0.614 RESID 99 (A): CB 18.180 18.180 17.831 0.349 RESID 99 (A): H 8.050 8.050 7.833 0.217 RESID 100 (F): N 118.170 118.170 119.833 -1.663 RESID 100 (F): HA 4.210 4.210 4.143 0.067 RESID 100 (F): CA 64.110 64.110 62.403 1.707 RESID 100 (F): CB 39.180 39.180 38.537 0.643 RESID 100 (F): H 8.630 8.630 8.609 0.021 RESID 101 (Y): N 120.660 120.660 115.700 4.960 RESID 101 (Y): HA 3.980 3.980 4.362 -0.382 RESID 101 (Y): CA 62.380 62.380 59.822 2.558 RESID 101 (Y): CB 37.680 37.680 37.680 0.000 RESID 101 (Y): H 8.530 8.530 7.098 1.432 RESID 102 (Q): N 114.920 114.920 116.873 -1.953 RESID 102 (Q): HA 4.070 4.070 4.328 -0.258 RESID 102 (Q): CA 57.860 57.860 57.509 0.351 RESID 102 (Q): CB 29.720 29.720 29.191 0.529 RESID 102 (Q): H 8.340 8.340 8.089 0.251 RESID 103 (T): N 108.790 108.790 110.723 -1.933 RESID 103 (T): HA 4.380 4.380 4.455 -0.075 RESID 103 (T): CA 62.550 62.550 63.579 -1.029 RESID 103 (T): CB 70.160 70.160 69.908 0.252 RESID 103 (T): H 7.530 7.530 8.385 -0.855 RESID 104 (T): N 112.180 112.180 115.050 -2.870 RESID 104 (T): HA 4.430 4.430 4.430 0.000 RESID 104 (T): CA 62.230 62.230 62.016 0.214 RESID 104 (T): CB 70.560 70.560 71.210 -0.650 RESID 104 (T): H 8.550 8.550 8.150 0.400 RESID 105 (G): N 109.480 109.480 111.144 -1.664 RESID 105 (G): CA 45.500 45.500 45.122 0.378 RESID 105 (G): H 8.330 8.330 8.447 -0.117 RESID 106 (V): N 119.710 119.710 118.929 0.781 RESID 106 (V): HA 4.170 4.170 4.390 -0.220 RESID 106 (V): CA 60.880 60.880 59.798 1.082 RESID 106 (V): CB 35.010 35.010 35.252 -0.242 RESID 106 (V): H 7.690 7.690 7.453 0.237 RESID 107 (V): N 125.410 125.410 117.588 7.822 RESID 107 (V): HA 4.000 4.000 4.100 -0.100 RESID 107 (V): CA 63.410 63.410 61.305 2.105 RESID 107 (V): CB 36.500 36.500 31.122 5.378 RESID 107 (V): H 8.480 8.480 8.115 0.365 RESID 108 (N): CA 56.390 56.390 55.322 1.068 RESID 108 (N): CB 37.720 37.720 38.349 -0.629 RESID 109 (S): N 114.880 114.880 115.477 -0.597 RESID 109 (S): HA 4.060 4.060 4.182 -0.122 RESID 109 (S): CA 61.280 61.280 61.443 -0.163 RESID 109 (S): CB 61.880 61.880 62.832 -0.952 RESID 109 (S): H 8.400 8.400 8.445 -0.045 RESID 110 (R): N 124.470 124.470 121.522 2.948 RESID 110 (R): HA 4.040 4.040 4.154 -0.114 RESID 110 (R): CA 59.190 59.190 58.755 0.435 RESID 110 (R): CB 29.410 29.410 29.500 -0.090 RESID 110 (R): H 7.580 7.580 7.375 0.205 RESID 111 (F): N 120.720 120.720 120.412 0.308 RESID 111 (F): HA 4.220 4.220 4.454 -0.234 RESID 111 (F): CA 60.480 60.480 60.696 -0.216 RESID 111 (F): CB 39.500 39.500 39.755 -0.255 RESID 111 (F): H 7.470 7.470 7.702 -0.232 RESID 112 (I): N 116.540 116.540 118.976 -2.436 RESID 112 (I): HA 3.550 3.550 3.618 -0.068 RESID 112 (I): CA 65.640 65.640 65.507 0.133 RESID 112 (I): CB 37.570 37.570 37.586 -0.015 RESID 112 (I): H 7.480 7.480 9.027 -1.547 RESID 113 (S): N 115.790 115.790 115.014 0.776 RESID 113 (S): HA 3.980 3.980 4.129 -0.149 RESID 113 (S): CA 62.450 62.450 61.812 0.638 RESID 113 (S): CB 62.710 62.710 62.710 0.000 RESID 113 (S): H 8.280 8.280 8.278 0.002 RESID 114 (E): N 122.580 122.580 122.317 0.263 RESID 114 (E): HA 3.980 3.980 4.021 -0.041 RESID 114 (E): CA 59.560 59.560 58.855 0.705 RESID 114 (E): CB 29.190 29.190 29.414 -0.224 RESID 114 (E): H 8.330 8.330 7.513 0.817 RESID 115 (I): N 120.010 120.010 120.207 -0.197 RESID 115 (I): HA 3.610 3.610 3.651 -0.041 RESID 115 (I): CA 65.060 65.060 65.293 -0.233 RESID 115 (I): CB 36.510 36.510 37.741 -1.231 RESID 115 (I): H 7.810 7.810 7.519 0.291 RESID 116 (R): N 119.620 119.620 120.873 -1.253 RESID 116 (R): HA 3.730 3.730 3.897 -0.167 RESID 116 (R): CA 61.190 61.190 60.037 1.153 RESID 116 (R): CB 30.270 30.270 29.980 0.290 RESID 116 (R): H 8.350 8.350 8.614 -0.264 RESID 117 (S): N 115.200 115.200 114.493 0.707 RESID 117 (S): HA 4.140 4.140 4.268 -0.128 RESID 117 (S): CA 61.720 61.720 61.435 0.285 RESID 117 (S): CB 62.690 62.690 63.048 -0.358 RESID 117 (S): H 7.980 7.980 7.644 0.336 RESID 118 (L): N 123.530 123.530 122.638 0.892 RESID 118 (L): HA 3.840 3.840 3.986 -0.146 RESID 118 (L): CA 58.050 58.050 58.100 -0.050 RESID 118 (L): CB 42.470 42.470 42.095 0.375 RESID 118 (L): H 8.170 8.170 7.486 0.684 RESID 119 (I): N 119.100 119.100 118.927 0.173 RESID 119 (I): HA 3.510 3.510 3.922 -0.412 RESID 119 (I): CA 66.640 66.640 65.860 0.780 RESID 119 (I): CB 38.010 38.010 37.555 0.455 RESID 119 (I): H 8.380 8.380 8.708 -0.328 RESID 120 (G): N 103.740 103.740 106.839 -3.099 RESID 120 (G): CA 47.380 47.380 47.260 0.120 RESID 120 (G): H 8.170 8.170 7.750 0.420 RESID 121 (M): N 120.940 120.940 121.579 -0.639 RESID 121 (M): HA 4.070 4.070 4.294 -0.224 RESID 121 (M): CA 58.730 58.730 57.879 0.851 RESID 121 (M): CB 32.990 32.990 32.397 0.593 RESID 121 (M): H 7.690 7.690 7.288 0.402 RESID 122 (F): N 119.500 119.500 118.203 1.297 RESID 122 (F): HA 4.390 4.390 4.029 0.361 RESID 122 (F): CA 59.720 59.720 61.984 -2.264 RESID 122 (F): CB 38.260 38.260 38.105 0.155 RESID 122 (F): H 8.470 8.470 7.858 0.612 RESID 123 (A): N 122.250 122.250 120.478 1.772 RESID 123 (A): HA 4.200 4.200 4.019 0.181 RESID 123 (A): CA 54.340 54.340 54.756 -0.416 RESID 123 (A): CB 19.140 19.140 18.385 0.755 RESID 123 (A): H 8.360 8.360 7.721 0.639 RESID 124 (Q): N 117.120 117.120 117.711 -0.591 RESID 124 (Q): HA 4.150 4.150 4.035 0.115 RESID 124 (Q): CA 57.170 57.170 58.127 -0.958 RESID 124 (Q): CB 29.040 29.040 28.711 0.329 RESID 124 (Q): H 7.720 7.720 7.742 -0.022 RESID 125 (A): N 122.810 122.810 123.498 -0.688 RESID 125 (A): HA 4.210 4.210 3.986 0.224 RESID 125 (A): CA 53.650 53.650 54.825 -1.175 RESID 125 (A): CB 18.960 18.960 18.125 0.835 RESID 125 (A): H 7.890 7.890 8.134 -0.244 RESID 126 (S): N 113.750 113.750 115.651 -1.901 RESID 126 (S): HA 4.360 4.360 4.100 0.260 RESID 126 (S): CA 59.090 59.090 61.489 -2.399 RESID 126 (S): CB 63.850 63.850 63.011 0.839 RESID 126 (S): H 7.980 7.980 7.902 0.078 RESID 127 (A): N 124.960 124.960 123.176 1.784 RESID 127 (A): HA 4.240 4.240 4.159 0.081 RESID 127 (A): CA 53.170 53.170 54.000 -0.830 RESID 127 (A): CB 19.010 19.010 18.140 0.870 RESID 127 (A): H 7.960 7.960 7.533 0.427 RESID 128 (N): N 116.910 116.910 115.857 1.053 RESID 128 (N): HA 4.630 4.630 4.563 0.067 RESID 128 (N): CA 53.550 53.550 54.996 -1.446 RESID 128 (N): CB 39.180 39.180 38.034 1.146 RESID 128 (N): H 8.100 8.100 8.044 0.056 RESID 129 (D): N 120.680 120.680 118.485 2.195 RESID 129 (D): HA 4.530 4.530 4.454 0.076 RESID 129 (D): CA 54.700 54.700 56.135 -1.435 RESID 129 (D): CB 41.150 41.150 40.697 0.453 RESID 129 (D): H 8.110 8.110 7.600 0.510 RESID 130 (V): N 119.670 119.670 118.760 0.910 RESID 130 (V): HA 3.870 3.870 3.969 -0.099 RESID 130 (V): CA 63.170 63.170 63.335 -0.165 RESID 130 (V): CB 32.410 32.410 32.938 -0.528 RESID 130 (V): H 7.860 7.860 7.752 0.108 RESID 131 (Y): N 122.030 122.030 112.424 9.606 RESID 131 (Y): HA 4.470 4.470 4.567 -0.097 RESID 131 (Y): CA 58.090 58.090 56.328 1.762 RESID 131 (Y): CB 38.450 38.450 39.139 -0.688 RESID 131 (Y): H 8.040 8.040 7.594 0.446 RESID 132 (A): N 124.840 124.840 123.928 0.912 RESID 132 (A): HA 4.220 4.220 4.256 -0.036 RESID 132 (A): CA 52.840 52.840 51.798 1.042 RESID 132 (A): CB 19.240 19.240 18.728 0.512 RESID 132 (A): H 7.920 7.920 8.554 -0.634 RESID 133 (S): N 114.780 114.780 118.573 -3.793 RESID 133 (S): HA 4.340 4.340 4.268 0.072 RESID 133 (S): CA 58.410 58.410 59.625 -1.215 RESID 133 (S): CB 64.040 64.040 63.682 0.358 RESID 133 (S): H 8.100 8.100 8.493 -0.393 N HA C CA CB H RESID 4 (Q): -0.182 -0.208 ----- 1.538 -1.687 0.642 RESID 5 (A): -1.156 -0.107 ----- 0.870 -0.725 0.015 RESID 6 (N): 0.893 0.064 ----- -2.463 -0.850 -0.431 RESID 7 (T): 6.171 0.228 ----- -1.539 -0.359 0.223 RESID 8 (P): ----- -0.448 ----- ----- ----- ----- RESID 9 (W): -1.831 0.230 ----- -3.826 0.647 0.334 RESID 10 (S): -4.802 0.431 ----- 0.252 0.318 -0.254 RESID 11 (S): -1.688 -0.103 ----- -0.114 -0.102 0.278 RESID 12 (K): -3.157 -0.059 ----- 0.185 -0.064 -0.772 RESID 13 (A): -1.871 -0.130 ----- -0.059 -0.376 0.123 RESID 14 (N): 2.235 -0.056 ----- 0.118 0.271 -0.367 RESID 15 (A): 2.204 0.328 ----- 0.766 1.081 0.606 RESID 16 (D): -1.183 0.124 ----- 0.488 2.233 0.112 RESID 17 (A): -1.032 0.090 ----- 0.369 0.023 0.031 RESID 18 (F): 1.788 -0.287 ----- 0.716 0.291 0.934 RESID 19 (I): 0.853 0.395 ----- 2.012 1.096 0.874 RESID 20 (N): -2.601 -0.076 ----- 0.934 0.358 0.176 RESID 21 (S): 1.536 -0.102 ----- 1.949 -0.175 -0.223 RESID 22 (F): 0.825 -0.097 ----- -0.371 -0.650 0.958 RESID 23 (I): -0.343 -0.743 ----- 0.889 0.608 0.602 RESID 24 (S): -0.638 -0.060 ----- -0.173 0.281 0.036 RESID 25 (A): -0.210 0.042 ----- 0.685 -0.003 0.268 RESID 26 (A): 0.171 0.050 ----- 1.271 -1.701 0.515 RESID 27 (S): 3.658 -0.099 ----- 0.418 -0.215 0.168 RESID 28 (N): 2.094 -0.349 ----- 1.805 -0.181 -0.062 RESID 29 (T): -6.308 -0.142 ----- -0.873 1.953 -0.153 RESID 30 (G): 0.295 ----- ----- 0.540 ----- -0.629 RESID 31 (S): 0.485 -0.318 ----- 1.490 0.097 0.194 RESID 32 (F): -2.491 0.411 ----- -1.951 3.858 0.221 RESID 33 (S): 1.471 0.067 ----- -1.638 0.899 1.126 RESID 34 (Q): -0.026 0.063 ----- -0.154 -0.099 0.028 RESID 35 (D): 0.559 -0.024 ----- 0.258 1.296 -0.129 RESID 36 (Q): 0.052 -0.199 ----- 1.589 1.317 0.207 RESID 37 (M): -1.409 0.281 ----- -2.925 -2.804 0.172 RESID 38 (E): 2.172 -0.001 ----- 0.020 -0.144 0.567 RESID 39 (N): 1.418 0.058 ----- 0.264 -0.330 0.336 RESID 40 (M): 2.963 -0.332 ----- 0.779 1.467 0.710 RESID 41 (S): 1.279 ----- ----- 1.354 ----- 0.194 RESID 42 (L): 3.611 -0.687 ----- 2.334 ----- 0.798 RESID 43 (I): 3.441 -0.156 ----- -2.763 3.002 0.361 RESID 44 (G): -5.076 ----- ----- 1.720 ----- -0.183 RESID 45 (N): -2.385 -0.053 ----- 0.572 -0.627 -0.051 RESID 46 (T): 1.284 0.281 ----- -3.221 1.473 -0.121 RESID 47 (L): -0.422 ----- ----- 4.671 0.159 0.409 RESID 48 (M): 7.939 -0.008 ----- 2.479 ----- 0.527 RESID 49 (A): ----- 0.122 ----- -2.260 1.601 -0.385 RESID 50 (A): 2.509 0.082 ----- 0.341 0.047 0.001 RESID 51 (M): 0.831 ----- ----- 0.397 -3.243 0.537 RESID 52 (D): 0.799 0.038 ----- -0.311 0.957 -0.254 RESID 53 (N): -1.260 0.053 ----- -0.959 0.560 -0.103 RESID 54 (M): 0.436 -0.054 ----- 0.623 1.211 0.092 RESID 55 (G): 1.738 ----- ----- 1.399 ----- 0.230 RESID 56 (G): 0.658 ----- ----- 0.442 ----- -0.170 RESID 57 (R): 2.585 -0.215 ----- 0.566 -1.532 -0.135 RESID 58 (I): 0.963 -0.442 ----- 2.068 -1.334 -0.114 RESID 59 (T): -4.313 -0.069 ----- 0.315 -1.365 -1.295 RESID 61 (S): ----- 0.101 ----- -0.010 ----- ----- RESID 62 (K): 3.324 ----- ----- 0.863 ----- -0.255 RESID 63 (L): -3.288 -0.114 ----- 0.284 -0.524 -0.892 RESID 64 (Q): -1.017 0.151 ----- -0.380 0.502 -0.113 RESID 65 (A): 0.973 -0.057 ----- 0.526 -0.494 0.105 RESID 66 (L): ----- -0.443 ----- 0.333 -2.072 0.229 RESID 67 (D): 0.398 0.249 ----- 1.058 0.107 0.104 RESID 68 (M): -0.778 -0.412 ----- -1.432 ----- 0.420 RESID 69 (A): 2.201 0.020 ----- 0.294 -0.160 0.463 RESID 70 (F): -0.226 -0.288 ----- 1.883 0.841 0.703 RESID 71 (A): -1.327 -0.205 ----- 0.680 1.822 1.283 RESID 72 (S): -3.196 -0.194 ----- 0.848 -0.671 0.683 RESID 73 (S): 0.109 -0.122 ----- 1.393 -0.359 -0.317 RESID 74 (V): 1.991 -0.112 ----- 1.263 0.667 0.572 RESID 75 (A): -0.588 -0.158 ----- 0.499 -0.474 0.763 RESID 76 (Q): -0.211 0.678 ----- -0.714 ----- 1.493 RESID 77 (I): ----- 0.071 ----- -0.599 0.656 -1.022 RESID 78 (A): 1.423 -0.438 ----- 0.636 -0.121 0.978 RESID 79 (A): -4.339 0.223 ----- -0.897 1.327 -0.434 RESID 80 (S): 0.201 -0.032 ----- 0.261 1.003 -0.377 RESID 81 (Q): 0.206 0.249 ----- -1.660 0.413 -0.357 RESID 82 (G): 1.891 ----- ----- 0.581 ----- 0.057 RESID 83 (G): 0.597 ----- ----- 0.669 ----- 0.187 RESID 84 (D): 0.096 -0.041 ----- 0.038 0.228 0.014 RESID 85 (L): 1.063 -0.088 ----- 0.074 -0.438 0.064 RESID 86 (G): 6.517 ----- ----- 0.885 ----- 0.127 RESID 87 (V): 0.419 0.175 ----- -0.488 0.534 0.400 RESID 88 (T): -0.512 0.054 ----- -0.845 0.260 0.468 RESID 89 (T): 0.034 0.226 ----- 1.033 ----- 0.797 RESID 90 (N): 0.794 -0.160 ----- 0.436 -0.142 0.055 RESID 91 (A): -1.056 0.133 ----- 0.497 -0.353 -0.409 RESID 92 (I): -1.357 0.282 ----- -2.125 ----- -0.492 RESID 93 (A): 0.649 -0.008 ----- 0.360 0.164 0.232 RESID 94 (D): 2.228 0.057 ----- 0.717 -0.197 1.149 RESID 95 (A): 2.389 0.257 ----- 0.198 0.045 0.800 RESID 96 (L): 0.489 -0.033 ----- -0.258 1.203 0.768 RESID 97 (T): 0.219 0.490 ----- 0.996 0.022 -0.476 RESID 98 (S): -1.916 -0.105 ----- 0.097 0.264 -0.810 RESID 99 (A): -1.701 0.255 ----- 0.614 0.349 0.217 RESID 100 (F): -1.663 0.067 ----- 1.707 0.643 0.021 RESID 101 (Y): 4.960 -0.382 ----- 2.558 0.000 1.432 RESID 102 (Q): -1.953 -0.258 ----- 0.351 0.529 0.251 RESID 103 (T): -1.933 -0.075 ----- -1.029 0.252 -0.855 RESID 104 (T): -2.870 0.000 ----- 0.214 -0.650 0.400 RESID 105 (G): -1.664 ----- ----- 0.378 ----- -0.117 RESID 106 (V): 0.781 -0.220 ----- 1.082 -0.242 0.237 RESID 107 (V): 7.822 -0.100 ----- 2.105 5.378 0.365 RESID 108 (N): ----- ----- ----- 1.068 -0.629 ----- RESID 109 (S): -0.597 -0.122 ----- -0.163 -0.952 -0.045 RESID 110 (R): 2.948 -0.114 ----- 0.435 -0.090 0.205 RESID 111 (F): 0.308 -0.234 ----- -0.216 -0.255 -0.232 RESID 112 (I): -2.436 -0.068 ----- 0.133 -0.015 -1.547 RESID 113 (S): 0.776 -0.149 ----- 0.638 0.000 0.002 RESID 114 (E): 0.263 -0.041 ----- 0.705 -0.224 0.817 RESID 115 (I): -0.197 -0.041 ----- -0.233 -1.231 0.291 RESID 116 (R): -1.253 -0.167 ----- 1.153 0.290 -0.264 RESID 117 (S): 0.707 -0.128 ----- 0.285 -0.358 0.336 RESID 118 (L): 0.892 -0.146 ----- -0.050 0.375 0.684 RESID 119 (I): 0.173 -0.412 ----- 0.780 0.455 -0.328 RESID 120 (G): -3.099 ----- ----- 0.120 ----- 0.420 RESID 121 (M): -0.639 -0.224 ----- 0.851 0.593 0.402 RESID 122 (F): 1.297 0.361 ----- -2.264 0.155 0.612 RESID 123 (A): 1.772 0.181 ----- -0.416 0.755 0.639 RESID 124 (Q): -0.591 0.115 ----- -0.958 0.329 -0.022 RESID 125 (A): -0.688 0.224 ----- -1.175 0.835 -0.244 RESID 126 (S): -1.901 0.260 ----- -2.399 0.839 0.078 RESID 127 (A): 1.784 0.081 ----- -0.830 0.870 0.427 RESID 128 (N): 1.053 0.067 ----- -1.446 1.146 0.056 RESID 129 (D): 2.195 0.076 ----- -1.435 0.453 0.510 RESID 130 (V): 0.910 -0.099 ----- -0.165 -0.528 0.108 RESID 131 (Y): 9.606 -0.097 ----- 1.762 -0.688 0.446 RESID 132 (A): 0.912 -0.036 ----- 1.042 0.512 -0.634 RESID 133 (S): -3.793 0.072 ----- -1.215 0.358 -0.393 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 124 Average Difference: -0.316 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 133 Average Difference: 0.007 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 129 Average Difference: -0.202 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 110 Average Difference: -0.199 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 127 Average Difference: -0.150 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 109.200 -1.050 RESID 3 (G): CA 45.500 45.500 44.824 0.676 RESID 3 (G): H 8.270 8.270 8.695 -0.425 RESID 4 (Q): N 119.700 119.700 119.668 0.032 RESID 4 (Q): HA 4.210 4.210 4.578 -0.368 RESID 4 (Q): CA 55.900 55.900 54.480 1.420 RESID 4 (Q): CB 29.490 29.490 30.224 -0.734 RESID 4 (Q): H 8.140 8.140 7.688 0.452 RESID 5 (A): N 124.130 124.130 126.251 -2.121 RESID 5 (A): HA 4.170 4.170 4.050 0.120 RESID 5 (A): CA 52.880 52.880 53.964 -1.084 RESID 5 (A): CB 19.220 19.220 18.953 0.266 RESID 5 (A): H 8.180 8.180 8.566 -0.386 RESID 6 (N): N 118.550 118.550 112.213 6.337 RESID 6 (N): HA 4.500 4.500 4.440 0.060 RESID 6 (N): CA 52.600 52.600 53.919 -1.319 RESID 6 (N): CB 37.980 37.980 36.659 1.321 RESID 6 (N): H 8.340 8.340 8.651 -0.311 RESID 7 (T): N 115.300 115.300 106.679 8.621 RESID 7 (T): HA 4.580 4.580 4.232 0.348 RESID 7 (T): CA 56.790 56.790 59.401 -2.611 RESID 7 (T): CB 69.250 69.250 70.249 -0.999 RESID 7 (T): H 7.480 7.480 7.169 0.311 RESID 8 (P): HA 3.830 3.830 4.209 -0.379 RESID 9 (W): N 113.180 113.180 114.162 -0.982 RESID 9 (W): HA 4.810 4.810 4.415 0.395 RESID 9 (W): CA 52.900 52.900 57.647 -4.747 RESID 9 (W): CB 28.760 28.760 28.245 0.515 RESID 9 (W): H 7.190 7.190 6.855 0.335 RESID 10 (S): N 110.440 110.440 113.468 -3.028 RESID 10 (S): HA 4.710 4.710 4.234 0.476 RESID 10 (S): CA 59.760 59.760 59.082 0.678 RESID 10 (S): CB 63.220 63.220 62.717 0.503 RESID 10 (S): H 7.200 7.200 7.211 -0.011 RESID 11 (S): N 112.000 112.000 116.933 -4.933 RESID 11 (S): HA 4.520 4.520 4.570 -0.050 RESID 11 (S): CA 56.930 56.930 56.703 0.227 RESID 11 (S): CB 65.850 65.850 66.189 -0.339 RESID 11 (S): H 7.460 7.460 7.137 0.323 RESID 12 (K): N 120.310 120.310 125.817 -5.507 RESID 12 (K): HA 3.940 3.940 4.078 -0.138 RESID 12 (K): CA 60.630 60.630 59.923 0.707 RESID 12 (K): CB 32.100 32.100 32.545 -0.445 RESID 12 (K): H 7.990 7.990 8.831 -0.841 RESID 13 (A): N 119.830 119.830 120.138 -0.308 RESID 13 (A): HA 4.160 4.160 4.309 -0.149 RESID 13 (A): CA 55.080 55.080 54.987 0.093 RESID 13 (A): CB 18.150 18.150 18.586 -0.436 RESID 13 (A): H 8.360 8.360 8.156 0.204 RESID 14 (N): N 119.060 119.060 116.661 2.399 RESID 14 (N): HA 4.360 4.360 4.373 -0.013 RESID 14 (N): CA 56.140 56.140 55.968 0.172 RESID 14 (N): CB 38.290 38.290 37.952 0.338 RESID 14 (N): H 7.960 7.960 8.289 -0.329 RESID 15 (A): N 125.510 125.510 122.914 2.596 RESID 15 (A): HA 4.340 4.340 3.889 0.451 RESID 15 (A): CA 55.870 55.870 55.112 0.758 RESID 15 (A): CB 19.550 19.550 18.321 1.229 RESID 15 (A): H 8.440 8.440 8.053 0.387 RESID 16 (D): N 118.080 118.080 118.311 -0.231 RESID 16 (D): HA 4.360 4.360 4.260 0.100 RESID 16 (D): CA 57.350 57.350 56.934 0.416 RESID 16 (D): CB 42.310 42.310 39.927 2.383 RESID 16 (D): H 8.390 8.390 7.891 0.499 RESID 17 (A): N 120.350 120.350 122.098 -1.748 RESID 17 (A): HA 4.110 4.110 3.970 0.140 RESID 17 (A): CA 55.100 55.100 54.933 0.167 RESID 17 (A): CB 18.280 18.280 18.449 -0.169 RESID 17 (A): H 7.650 7.650 7.557 0.093 RESID 18 (F): N 121.310 121.310 119.601 1.709 RESID 18 (F): HA 3.770 3.770 4.009 -0.239 RESID 18 (F): CA 62.180 62.180 61.906 0.274 RESID 18 (F): CB 39.620 39.620 39.126 0.494 RESID 18 (F): H 8.650 8.650 8.090 0.560 RESID 19 (I): N 119.770 119.770 119.181 0.589 RESID 19 (I): HA 3.460 3.460 3.274 0.186 RESID 19 (I): CA 65.010 65.010 65.490 -0.480 RESID 19 (I): CB 37.210 37.210 37.526 -0.316 RESID 19 (I): H 8.920 8.920 8.044 0.876 RESID 20 (N): N 116.910 116.910 118.692 -1.782 RESID 20 (N): HA 4.370 4.370 4.410 -0.040 RESID 20 (N): CA 57.100 57.100 56.398 0.702 RESID 20 (N): CB 38.330 38.330 38.363 -0.033 RESID 20 (N): H 8.440 8.440 8.717 -0.277 RESID 21 (S): N 117.000 117.000 116.966 0.034 RESID 21 (S): HA 4.120 4.120 4.080 0.040 RESID 21 (S): CA 62.690 62.690 61.993 0.697 RESID 21 (S): CB 62.800 62.800 63.032 -0.232 RESID 21 (S): H 8.130 8.130 8.667 -0.537 RESID 22 (F): N 124.180 124.180 123.548 0.632 RESID 22 (F): HA 3.970 3.970 4.118 -0.148 RESID 22 (F): CA 60.920 60.920 61.400 -0.480 RESID 22 (F): CB 38.380 38.380 38.928 -0.548 RESID 22 (F): H 8.530 8.530 7.916 0.614 RESID 23 (I): N 120.160 120.160 121.027 -0.867 RESID 23 (I): HA 3.030 3.030 3.138 -0.108 RESID 23 (I): CA 64.560 64.560 65.365 -0.805 RESID 23 (I): CB 37.200 37.200 37.637 -0.437 RESID 23 (I): H 8.600 8.600 8.431 0.169 RESID 24 (S): N 114.900 114.900 115.009 -0.109 RESID 24 (S): HA 4.050 4.050 4.034 0.016 RESID 24 (S): CA 61.790 61.790 61.780 0.010 RESID 24 (S): CB 62.840 62.840 62.425 0.415 RESID 24 (S): H 7.890 7.890 8.308 -0.418 RESID 25 (A): N 123.190 123.190 123.341 -0.151 RESID 25 (A): HA 4.080 4.080 4.102 -0.022 RESID 25 (A): CA 55.170 55.170 54.361 0.809 RESID 25 (A): CB 18.210 18.210 18.303 -0.093 RESID 25 (A): H 8.100 8.100 7.573 0.527 RESID 26 (A): N 122.040 122.040 122.375 -0.335 RESID 26 (A): HA 4.100 4.100 4.190 -0.090 RESID 26 (A): CA 55.550 55.550 54.436 1.114 RESID 26 (A): CB 16.390 16.390 17.906 -1.516 RESID 26 (A): H 8.850 8.850 8.438 0.412 RESID 27 (S): N 116.720 116.720 111.809 4.911 RESID 27 (S): HA 4.160 4.160 4.202 -0.042 RESID 27 (S): CA 62.110 62.110 60.794 1.317 RESID 27 (S): CB 62.930 62.930 63.477 -0.548 RESID 27 (S): H 8.550 8.550 8.221 0.329 RESID 28 (N): N 117.810 117.810 115.854 1.956 RESID 28 (N): HA 4.590 4.590 4.838 -0.248 RESID 28 (N): CA 54.810 54.810 53.241 1.569 RESID 28 (N): CB 39.030 39.030 39.225 -0.195 RESID 28 (N): H 7.680 7.680 7.726 -0.046 RESID 29 (T): N 109.080 109.080 115.176 -6.096 RESID 29 (T): HA 4.170 4.170 4.316 -0.146 RESID 29 (T): CA 64.530 64.530 65.223 -0.693 RESID 29 (T): CB 71.260 71.260 69.529 1.731 RESID 29 (T): H 7.570 7.570 7.509 0.061 RESID 30 (G): N 108.750 108.750 108.632 0.118 RESID 30 (G): CA 46.210 46.210 45.358 0.852 RESID 30 (G): H 7.550 7.550 7.924 -0.374 RESID 31 (S): N 114.870 114.870 114.101 0.769 RESID 31 (S): HA 4.120 4.120 4.464 -0.344 RESID 31 (S): CA 59.750 59.750 57.791 1.959 RESID 31 (S): CB 64.020 64.020 64.103 -0.083 RESID 31 (S): H 7.820 7.820 7.644 0.176 RESID 32 (F): N 117.840 117.840 120.179 -2.339 RESID 32 (F): HA 4.860 4.860 4.253 0.607 RESID 32 (F): CA 56.460 56.460 58.195 -1.735 RESID 32 (F): CB 41.230 41.230 38.326 2.904 RESID 32 (F): H 8.140 8.140 7.975 0.165 RESID 33 (S): N 120.050 120.050 117.020 3.030 RESID 33 (S): HA 4.470 4.470 4.380 0.090 RESID 33 (S): CA 56.880 56.880 58.095 -1.215 RESID 33 (S): CB 65.740 65.740 64.676 1.064 RESID 33 (S): H 9.410 9.410 8.083 1.327 RESID 34 (Q): N 121.440 121.440 121.456 -0.016 RESID 34 (Q): HA 3.980 3.980 3.981 -0.001 RESID 34 (Q): CA 59.610 59.610 59.372 0.238 RESID 34 (Q): CB 28.160 28.160 28.508 -0.348 RESID 34 (Q): H 9.000 9.000 8.953 0.047 RESID 35 (D): N 118.150 118.150 118.716 -0.566 RESID 35 (D): HA 4.370 4.370 4.501 -0.131 RESID 35 (D): CA 57.470 57.470 56.772 0.698 RESID 35 (D): CB 41.150 41.150 40.428 0.722 RESID 35 (D): H 8.390 8.390 7.789 0.601 RESID 36 (Q): N 118.280 118.280 118.657 -0.377 RESID 36 (Q): HA 3.990 3.990 4.473 -0.483 RESID 36 (Q): CA 59.370 59.370 57.403 1.967 RESID 36 (Q): CB 29.930 29.930 28.916 1.014 RESID 36 (Q): H 7.690 7.690 7.568 0.122 RESID 37 (M): N 117.430 117.430 118.819 -1.389 RESID 37 (M): HA 4.260 4.260 3.985 0.275 RESID 37 (M): CA 56.600 56.600 59.196 -2.596 RESID 37 (M): CB 29.410 29.410 32.394 -2.984 RESID 37 (M): H 8.320 8.320 8.753 -0.433 RESID 38 (E): N 122.270 122.270 120.139 2.131 RESID 38 (E): HA 3.990 3.990 3.896 0.094 RESID 38 (E): CA 59.610 59.610 60.124 -0.514 RESID 38 (E): CB 29.090 29.090 29.348 -0.258 RESID 38 (E): H 8.480 8.480 7.988 0.492 RESID 39 (N): N 119.510 119.510 116.839 2.671 RESID 39 (N): HA 4.480 4.480 4.415 0.065 RESID 39 (N): CA 56.050 56.050 56.010 0.040 RESID 39 (N): CB 37.780 37.780 38.081 -0.301 RESID 39 (N): H 7.910 7.910 7.745 0.165 RESID 40 (M): N 121.400 121.400 118.128 3.272 RESID 40 (M): HA 3.810 3.810 4.105 -0.295 RESID 40 (M): CA 59.960 59.960 58.856 1.103 RESID 40 (M): CB 34.010 34.010 32.295 1.715 RESID 40 (M): H 8.570 8.570 7.186 1.384 RESID 41 (S): N 115.230 115.230 113.419 1.811 RESID 41 (S): CA 61.850 61.850 60.612 1.238 RESID 41 (S): H 7.970 7.970 7.638 0.332 RESID 42 (L): N 123.360 123.360 120.112 3.248 RESID 42 (L): HA 3.710 3.710 4.374 -0.664 RESID 42 (L): CA 58.180 58.180 55.791 2.389 RESID 42 (L): H 8.160 8.160 7.124 1.036 RESID 43 (I): N 120.360 120.360 116.990 3.370 RESID 43 (I): HA 4.170 4.170 4.277 -0.106 RESID 43 (I): CA 56.880 56.880 60.415 -3.535 RESID 43 (I): CB 42.050 42.050 41.089 0.961 RESID 43 (I): H 7.890 7.890 7.636 0.254 RESID 44 (G): N 108.000 108.000 112.393 -4.393 RESID 44 (G): CA 48.330 48.330 47.223 1.107 RESID 44 (G): H 8.620 8.620 8.529 0.091 RESID 45 (N): N 119.280 119.280 121.944 -2.664 RESID 45 (N): HA 4.410 4.410 4.588 -0.178 RESID 45 (N): CA 56.450 56.450 56.124 0.326 RESID 45 (N): CB 37.470 37.470 38.390 -0.920 RESID 45 (N): H 8.220 8.220 8.446 -0.226 RESID 46 (T): N 117.950 117.950 116.021 1.929 RESID 46 (T): HA 4.350 4.350 3.995 0.355 RESID 46 (T): CA 62.540 62.540 66.107 -3.567 RESID 46 (T): CB 69.950 69.950 68.869 1.081 RESID 46 (T): H 8.030 8.030 7.698 0.332 RESID 47 (L): N 122.190 122.190 120.744 1.446 RESID 47 (L): CA 62.620 62.620 57.268 5.352 RESID 47 (L): CB 41.990 41.990 41.593 0.397 RESID 47 (L): H 7.910 7.910 7.948 -0.038 RESID 48 (M): N 124.700 124.700 118.594 6.106 RESID 48 (M): HA 4.120 4.120 3.999 0.121 RESID 48 (M): CA 59.230 59.230 58.617 0.613 RESID 48 (M): H 8.250 8.250 7.812 0.438 RESID 49 (A): HA 4.170 4.170 4.296 -0.126 RESID 49 (A): CA 52.590 52.590 54.586 -1.996 RESID 49 (A): CB 19.440 19.440 18.123 1.317 RESID 49 (A): H 7.580 7.580 7.624 -0.044 RESID 50 (A): N 123.320 123.320 121.371 1.949 RESID 50 (A): HA 4.140 4.140 4.075 0.065 RESID 50 (A): CA 54.850 54.850 54.687 0.163 RESID 50 (A): CB 18.140 18.140 18.328 -0.188 RESID 50 (A): H 7.860 7.860 7.854 0.006 RESID 51 (M): N 119.320 119.320 117.530 1.790 RESID 51 (M): CA 59.580 59.580 59.334 0.246 RESID 51 (M): CB 29.030 29.030 32.016 -2.986 RESID 51 (M): H 8.390 8.390 7.721 0.669 RESID 52 (D): N 119.990 119.990 120.293 -0.303 RESID 52 (D): HA 4.460 4.460 4.422 0.038 RESID 52 (D): CA 56.660 56.660 57.019 -0.359 RESID 52 (D): CB 40.860 40.860 39.821 1.039 RESID 52 (D): H 7.860 7.860 8.031 -0.171 RESID 53 (N): N 117.480 117.480 117.911 -0.431 RESID 53 (N): HA 4.620 4.620 4.555 0.065 RESID 53 (N): CA 54.400 54.400 54.778 -0.378 RESID 53 (N): CB 39.160 39.160 38.157 1.003 RESID 53 (N): H 7.850 7.850 7.997 -0.147 RESID 54 (M): N 118.520 118.520 116.168 2.352 RESID 54 (M): HA 4.250 4.250 4.316 -0.066 RESID 54 (M): CA 57.250 57.250 56.080 1.170 RESID 54 (M): CB 33.180 33.180 32.654 0.526 RESID 54 (M): H 7.780 7.780 7.884 -0.104 RESID 55 (G): N 107.550 107.550 103.690 3.860 RESID 55 (G): CA 46.270 46.270 44.980 1.290 RESID 55 (G): H 7.980 7.980 7.601 0.379 RESID 56 (G): N 107.940 107.940 107.615 0.325 RESID 56 (G): CA 45.440 45.440 44.963 0.477 RESID 56 (G): H 8.380 8.380 8.423 -0.043 RESID 57 (R): N 121.290 121.290 119.342 1.948 RESID 57 (R): HA 4.420 4.420 4.674 -0.254 RESID 57 (R): CA 55.310 55.310 54.586 0.725 RESID 57 (R): CB 30.330 30.330 31.506 -1.176 RESID 57 (R): H 7.820 7.820 7.919 -0.099 RESID 58 (I): N 124.370 124.370 124.999 -0.629 RESID 58 (I): HA 3.980 3.980 4.335 -0.355 RESID 58 (I): CA 62.090 62.090 58.791 3.299 RESID 58 (I): CB 37.880 37.880 39.890 -2.010 RESID 58 (I): H 8.340 8.340 8.559 -0.219 RESID 59 (T): N 116.580 116.580 118.230 -1.650 RESID 59 (T): HA 4.770 4.770 4.874 -0.104 RESID 59 (T): CA 58.630 58.630 59.160 -0.530 RESID 59 (T): CB 69.270 69.270 69.311 -0.041 RESID 59 (T): H 6.790 6.790 8.326 -1.536 RESID 61 (S): HA 4.290 4.290 4.336 -0.046 RESID 61 (S): CA 61.130 61.130 61.730 -0.600 RESID 62 (K): N 124.450 124.450 122.265 2.185 RESID 62 (K): CA 59.700 59.700 59.120 0.580 RESID 62 (K): H 7.580 7.580 8.113 -0.533 RESID 63 (L): N 118.100 118.100 119.905 -1.805 RESID 63 (L): HA 3.920 3.920 4.039 -0.119 RESID 63 (L): CA 58.270 58.270 57.805 0.465 RESID 63 (L): CB 41.220 41.220 41.922 -0.702 RESID 63 (L): H 7.830 7.830 7.955 -0.125 RESID 64 (Q): N 116.980 116.980 119.789 -2.809 RESID 64 (Q): HA 4.070 4.070 3.832 0.238 RESID 64 (Q): CA 58.850 58.850 59.311 -0.461 RESID 64 (Q): CB 28.710 28.710 28.546 0.164 RESID 64 (Q): H 7.840 7.840 8.303 -0.463 RESID 65 (A): N 121.530 121.530 121.505 0.025 RESID 65 (A): HA 4.040 4.040 4.068 -0.028 RESID 65 (A): CA 55.270 55.270 54.769 0.501 RESID 65 (A): CB 17.700 17.700 18.523 -0.822 RESID 65 (A): H 7.510 7.510 7.429 0.081 RESID 66 (L): HA 3.600 3.600 3.934 -0.334 RESID 66 (L): CA 58.030 58.030 58.778 -0.748 RESID 66 (L): CB 39.950 39.950 41.908 -1.958 RESID 66 (L): H 7.660 7.660 8.180 -0.520 RESID 67 (D): N 119.370 119.370 118.914 0.456 RESID 67 (D): HA 4.410 4.410 4.185 0.225 RESID 67 (D): CA 58.340 58.340 57.343 0.997 RESID 67 (D): CB 40.740 40.740 40.283 0.457 RESID 67 (D): H 8.470 8.470 8.705 -0.235 RESID 68 (M): N 116.880 116.880 117.992 -1.112 RESID 68 (M): HA 3.780 3.780 4.204 -0.424 RESID 68 (M): CA 57.890 57.890 58.487 -0.597 RESID 68 (M): H 7.980 7.980 7.297 0.683 RESID 69 (A): N 125.040 125.040 122.996 2.044 RESID 69 (A): HA 4.080 4.080 4.129 -0.049 RESID 69 (A): CA 55.240 55.240 54.877 0.363 RESID 69 (A): CB 17.630 17.630 18.009 -0.379 RESID 69 (A): H 8.300 8.300 8.033 0.267 RESID 70 (F): N 118.720 118.720 119.509 -0.789 RESID 70 (F): HA 3.930 3.930 4.029 -0.099 RESID 70 (F): CA 62.040 62.040 61.924 0.116 RESID 70 (F): CB 39.820 39.820 38.968 0.852 RESID 70 (F): H 8.490 8.490 8.624 -0.134 RESID 71 (A): N 119.680 119.680 119.816 -0.136 RESID 71 (A): HA 3.590 3.590 4.044 -0.454 RESID 71 (A): CA 55.520 55.520 55.094 0.426 RESID 71 (A): CB 19.660 19.660 17.873 1.787 RESID 71 (A): H 8.970 8.970 8.029 0.941 RESID 72 (S): N 110.850 110.850 114.749 -3.899 RESID 72 (S): HA 4.050 4.050 4.221 -0.171 RESID 72 (S): CA 62.460 62.460 61.509 0.951 RESID 72 (S): CB 62.430 62.430 63.356 -0.926 RESID 72 (S): H 8.560 8.560 7.994 0.566 RESID 73 (S): N 117.780 117.780 119.579 -1.799 RESID 73 (S): HA 4.100 4.100 4.134 -0.034 RESID 73 (S): CA 62.770 62.770 61.650 1.120 RESID 73 (S): CB 62.980 62.980 63.211 -0.231 RESID 73 (S): H 7.390 7.390 8.456 -1.066 RESID 74 (V): N 120.390 120.390 121.703 -1.313 RESID 74 (V): HA 3.380 3.380 3.482 -0.102 RESID 74 (V): CA 66.800 66.800 65.544 1.256 RESID 74 (V): CB 31.120 31.120 31.172 -0.052 RESID 74 (V): H 7.980 7.980 7.820 0.160 RESID 75 (A): N 121.420 121.420 120.848 0.572 RESID 75 (A): HA 3.850 3.850 3.984 -0.134 RESID 75 (A): CA 55.330 55.330 55.338 -0.008 RESID 75 (A): CB 17.980 17.980 18.268 -0.288 RESID 75 (A): H 8.380 8.380 7.647 0.733 RESID 76 (Q): N 118.530 118.530 117.737 0.793 RESID 76 (Q): HA 4.080 4.080 3.315 0.765 RESID 76 (Q): CA 57.910 57.910 58.357 -0.447 RESID 76 (Q): H 8.890 8.890 7.111 1.779 RESID 77 (I): HA 3.650 3.650 3.518 0.132 RESID 77 (I): CA 64.500 64.500 65.266 -0.766 RESID 77 (I): CB 38.410 38.410 37.703 0.707 RESID 77 (I): H 7.330 7.330 7.776 -0.446 RESID 78 (A): N 122.510 122.510 120.783 1.727 RESID 78 (A): HA 3.930 3.930 4.432 -0.502 RESID 78 (A): CA 55.190 55.190 54.563 0.627 RESID 78 (A): CB 18.680 18.680 18.770 -0.090 RESID 78 (A): H 8.530 8.530 7.560 0.970 RESID 79 (A): N 116.840 116.840 121.228 -4.388 RESID 79 (A): HA 4.240 4.240 4.036 0.204 RESID 79 (A): CA 53.550 53.550 54.624 -1.074 RESID 79 (A): CB 19.380 19.380 17.919 1.461 RESID 79 (A): H 8.040 8.040 8.396 -0.356 RESID 80 (S): N 113.080 113.080 112.136 0.944 RESID 80 (S): HA 4.210 4.210 4.237 -0.027 RESID 80 (S): CA 60.780 60.780 59.649 1.131 RESID 80 (S): CB 63.880 63.880 63.106 0.774 RESID 80 (S): H 7.650 7.650 7.822 -0.172 RESID 81 (Q): N 119.980 119.980 119.678 0.302 RESID 81 (Q): HA 4.360 4.360 4.234 0.126 RESID 81 (Q): CA 56.080 56.080 57.808 -1.728 RESID 81 (Q): CB 29.520 29.520 29.002 0.518 RESID 81 (Q): H 7.730 7.730 7.911 -0.181 RESID 82 (G): N 107.940 107.940 106.039 1.901 RESID 82 (G): CA 45.470 45.470 44.893 0.577 RESID 82 (G): H 7.970 7.970 8.373 -0.403 RESID 83 (G): N 108.530 108.530 108.894 -0.364 RESID 83 (G): CA 45.040 45.040 44.226 0.814 RESID 83 (G): H 8.220 8.220 7.914 0.306 RESID 84 (D): N 121.660 121.660 120.382 1.278 RESID 84 (D): HA 4.570 4.570 4.598 -0.028 RESID 84 (D): CA 54.090 54.090 54.003 0.087 RESID 84 (D): CB 41.620 41.620 41.788 -0.169 RESID 84 (D): H 8.350 8.350 8.212 0.138 RESID 85 (L): N 128.240 128.240 125.172 3.068 RESID 85 (L): HA 4.150 4.150 4.413 -0.263 RESID 85 (L): CA 56.950 56.950 56.829 0.121 RESID 85 (L): CB 42.000 42.000 42.339 -0.339 RESID 85 (L): H 8.730 8.730 8.330 0.400 RESID 86 (G): N 111.510 111.510 107.302 4.208 RESID 86 (G): CA 47.670 47.670 46.893 0.777 RESID 86 (G): H 8.690 8.690 8.374 0.316 RESID 87 (V): N 123.050 123.050 121.646 1.404 RESID 87 (V): HA 3.700 3.700 3.751 -0.051 RESID 87 (V): CA 66.180 66.180 65.248 0.932 RESID 87 (V): CB 32.020 32.020 32.017 0.004 RESID 87 (V): H 7.820 7.820 7.872 -0.052 RESID 88 (T): N 116.520 116.520 116.010 0.510 RESID 88 (T): HA 3.680 3.680 3.813 -0.133 RESID 88 (T): CA 66.570 66.570 67.219 -0.649 RESID 88 (T): CB 68.640 68.640 68.116 0.524 RESID 88 (T): H 8.090 8.090 7.739 0.351 RESID 89 (T): N 117.190 117.190 116.432 0.758 RESID 89 (T): HA 4.210 4.210 3.980 0.230 RESID 89 (T): CA 68.070 68.070 67.175 0.895 RESID 89 (T): H 8.520 8.520 7.787 0.733 RESID 90 (N): N 120.410 120.410 120.140 0.270 RESID 90 (N): HA 4.420 4.420 4.540 -0.120 RESID 90 (N): CA 56.150 56.150 55.916 0.234 RESID 90 (N): CB 37.880 37.880 37.354 0.526 RESID 90 (N): H 7.810 7.810 7.570 0.240 RESID 91 (A): N 123.150 123.150 124.265 -1.115 RESID 91 (A): HA 4.320 4.320 4.133 0.187 RESID 91 (A): CA 55.500 55.500 55.301 0.199 RESID 91 (A): CB 18.450 18.450 18.573 -0.123 RESID 91 (A): H 8.070 8.070 8.669 -0.599 RESID 92 (I): N 117.980 117.980 118.790 -0.810 RESID 92 (I): HA 3.940 3.940 4.084 -0.144 RESID 92 (I): CA 63.520 63.520 65.504 -1.984 RESID 92 (I): H 8.260 8.260 8.756 -0.496 RESID 93 (A): N 122.650 122.650 122.805 -0.155 RESID 93 (A): HA 4.070 4.070 4.054 0.016 RESID 93 (A): CA 56.080 56.080 55.832 0.248 RESID 93 (A): CB 18.240 18.240 17.980 0.260 RESID 93 (A): H 8.390 8.390 8.627 -0.237 RESID 94 (D): N 122.060 122.060 119.705 2.355 RESID 94 (D): HA 4.400 4.400 4.372 0.028 RESID 94 (D): CA 57.790 57.790 57.285 0.505 RESID 94 (D): CB 40.140 40.140 40.465 -0.325 RESID 94 (D): H 8.840 8.840 8.370 0.470 RESID 95 (A): N 124.380 124.380 122.111 2.269 RESID 95 (A): HA 4.120 4.120 4.003 0.117 RESID 95 (A): CA 55.220 55.220 55.153 0.067 RESID 95 (A): CB 18.060 18.060 18.518 -0.458 RESID 95 (A): H 8.410 8.410 7.483 0.927 RESID 96 (L): N 118.530 118.530 118.586 -0.056 RESID 96 (L): HA 4.040 4.040 3.753 0.287 RESID 96 (L): CA 58.020 58.020 58.069 -0.049 RESID 96 (L): CB 43.390 43.390 41.965 1.425 RESID 96 (L): H 8.870 8.870 8.393 0.477 RESID 97 (T): N 117.790 117.790 116.776 1.014 RESID 97 (T): HA 4.540 4.540 4.027 0.513 RESID 97 (T): CA 68.730 68.730 67.251 1.479 RESID 97 (T): CB 68.650 68.650 68.432 0.218 RESID 97 (T): H 8.450 8.450 8.766 -0.316 RESID 98 (S): N 115.210 115.210 117.475 -2.265 RESID 98 (S): HA 4.240 4.240 4.280 -0.040 RESID 98 (S): CA 61.890 61.890 61.925 -0.035 RESID 98 (S): CB 63.040 63.040 63.132 -0.091 RESID 98 (S): H 7.900 7.900 8.195 -0.295 RESID 99 (A): N 123.150 123.150 125.346 -2.196 RESID 99 (A): HA 4.330 4.330 3.967 0.363 RESID 99 (A): CA 55.330 55.330 54.858 0.472 RESID 99 (A): CB 18.180 18.180 17.743 0.437 RESID 99 (A): H 8.050 8.050 8.069 -0.019 RESID 100 (F): N 118.170 118.170 118.429 -0.259 RESID 100 (F): HA 4.210 4.210 4.157 0.053 RESID 100 (F): CA 64.110 64.110 62.317 1.793 RESID 100 (F): CB 39.180 39.180 38.533 0.647 RESID 100 (F): H 8.630 8.630 8.340 0.290 RESID 101 (Y): N 120.660 120.660 115.715 4.945 RESID 101 (Y): HA 3.980 3.980 4.353 -0.373 RESID 101 (Y): CA 62.380 62.380 59.781 2.599 RESID 101 (Y): CB 37.680 37.680 37.534 0.146 RESID 101 (Y): H 8.530 8.530 7.021 1.509 RESID 102 (Q): N 114.920 114.920 117.174 -2.254 RESID 102 (Q): HA 4.070 4.070 4.247 -0.177 RESID 102 (Q): CA 57.860 57.860 58.078 -0.218 RESID 102 (Q): CB 29.720 29.720 29.439 0.281 RESID 102 (Q): H 8.340 8.340 8.567 -0.227 RESID 103 (T): N 108.790 108.790 110.396 -1.606 RESID 103 (T): HA 4.380 4.380 4.476 -0.096 RESID 103 (T): CA 62.550 62.550 63.856 -1.306 RESID 103 (T): CB 70.160 70.160 70.041 0.119 RESID 103 (T): H 7.530 7.530 8.224 -0.694 RESID 104 (T): N 112.180 112.180 115.015 -2.835 RESID 104 (T): HA 4.430 4.430 4.522 -0.092 RESID 104 (T): CA 62.230 62.230 61.941 0.289 RESID 104 (T): CB 70.560 70.560 71.197 -0.637 RESID 104 (T): H 8.550 8.550 8.190 0.360 RESID 105 (G): N 109.480 109.480 110.541 -1.061 RESID 105 (G): CA 45.500 45.500 45.507 -0.007 RESID 105 (G): H 8.330 8.330 8.483 -0.153 RESID 106 (V): N 119.710 119.710 118.355 1.355 RESID 106 (V): HA 4.170 4.170 4.315 -0.145 RESID 106 (V): CA 60.880 60.880 59.655 1.225 RESID 106 (V): CB 35.010 35.010 34.676 0.334 RESID 106 (V): H 7.690 7.690 7.889 -0.199 RESID 107 (V): N 125.410 125.410 117.318 8.092 RESID 107 (V): HA 4.000 4.000 4.066 -0.066 RESID 107 (V): CA 63.410 63.410 62.754 0.656 RESID 107 (V): CB 36.500 36.500 31.444 5.056 RESID 107 (V): H 8.480 8.480 8.238 0.242 RESID 108 (N): CA 56.390 56.390 55.221 1.169 RESID 108 (N): CB 37.720 37.720 37.441 0.279 RESID 109 (S): N 114.880 114.880 116.186 -1.306 RESID 109 (S): HA 4.060 4.060 4.157 -0.097 RESID 109 (S): CA 61.280 61.280 61.406 -0.126 RESID 109 (S): CB 61.880 61.880 63.081 -1.200 RESID 109 (S): H 8.400 8.400 8.417 -0.017 RESID 110 (R): N 124.470 124.470 120.763 3.707 RESID 110 (R): HA 4.040 4.040 4.091 -0.051 RESID 110 (R): CA 59.190 59.190 59.140 0.050 RESID 110 (R): CB 29.410 29.410 30.206 -0.796 RESID 110 (R): H 7.580 7.580 7.421 0.159 RESID 111 (F): N 120.720 120.720 120.765 -0.045 RESID 111 (F): HA 4.220 4.220 4.451 -0.231 RESID 111 (F): CA 60.480 60.480 60.516 -0.036 RESID 111 (F): CB 39.500 39.500 39.898 -0.398 RESID 111 (F): H 7.470 7.470 7.862 -0.392 RESID 112 (I): N 116.540 116.540 119.161 -2.621 RESID 112 (I): HA 3.550 3.550 3.606 -0.056 RESID 112 (I): CA 65.640 65.640 65.960 -0.320 RESID 112 (I): CB 37.570 37.570 37.687 -0.117 RESID 112 (I): H 7.480 7.480 9.140 -1.660 RESID 113 (S): N 115.790 115.790 114.720 1.070 RESID 113 (S): HA 3.980 3.980 4.064 -0.084 RESID 113 (S): CA 62.450 62.450 62.326 0.124 RESID 113 (S): CB 62.710 62.710 62.733 -0.023 RESID 113 (S): H 8.280 8.280 7.870 0.410 RESID 114 (E): N 122.580 122.580 122.340 0.240 RESID 114 (E): HA 3.980 3.980 4.026 -0.045 RESID 114 (E): CA 59.560 59.560 59.091 0.469 RESID 114 (E): CB 29.190 29.190 29.272 -0.082 RESID 114 (E): H 8.330 8.330 7.334 0.996 RESID 115 (I): N 120.010 120.010 119.950 0.060 RESID 115 (I): HA 3.610 3.610 3.654 -0.044 RESID 115 (I): CA 65.060 65.060 65.293 -0.233 RESID 115 (I): CB 36.510 36.510 37.684 -1.174 RESID 115 (I): H 7.810 7.810 7.562 0.248 RESID 116 (R): N 119.620 119.620 121.021 -1.401 RESID 116 (R): HA 3.730 3.730 3.825 -0.095 RESID 116 (R): CA 61.190 61.190 60.558 0.632 RESID 116 (R): CB 30.270 30.270 29.968 0.302 RESID 116 (R): H 8.350 8.350 8.634 -0.284 RESID 117 (S): N 115.200 115.200 114.362 0.838 RESID 117 (S): HA 4.140 4.140 4.278 -0.138 RESID 117 (S): CA 61.720 61.720 61.088 0.632 RESID 117 (S): CB 62.690 62.690 62.920 -0.230 RESID 117 (S): H 7.980 7.980 7.677 0.303 RESID 118 (L): N 123.530 123.530 123.019 0.511 RESID 118 (L): HA 3.840 3.840 3.908 -0.068 RESID 118 (L): CA 58.050 58.050 58.012 0.038 RESID 118 (L): CB 42.470 42.470 42.053 0.417 RESID 118 (L): H 8.170 8.170 7.604 0.567 RESID 119 (I): N 119.100 119.100 118.419 0.681 RESID 119 (I): HA 3.510 3.510 3.988 -0.478 RESID 119 (I): CA 66.640 66.640 65.520 1.120 RESID 119 (I): CB 38.010 38.010 37.540 0.470 RESID 119 (I): H 8.380 8.380 8.902 -0.522 RESID 120 (G): N 103.740 103.740 107.255 -3.515 RESID 120 (G): CA 47.380 47.380 47.172 0.208 RESID 120 (G): H 8.170 8.170 7.654 0.516 RESID 121 (M): N 120.940 120.940 121.857 -0.917 RESID 121 (M): HA 4.070 4.070 4.143 -0.073 RESID 121 (M): CA 58.730 58.730 56.861 1.869 RESID 121 (M): CB 32.990 32.990 32.077 0.913 RESID 121 (M): H 7.690 7.690 7.318 0.372 RESID 122 (F): N 119.500 119.500 117.690 1.810 RESID 122 (F): HA 4.390 4.390 4.188 0.202 RESID 122 (F): CA 59.720 59.720 61.165 -1.445 RESID 122 (F): CB 38.260 38.260 37.995 0.265 RESID 122 (F): H 8.470 8.470 7.814 0.655 RESID 123 (A): N 122.250 122.250 120.892 1.358 RESID 123 (A): HA 4.200 4.200 4.035 0.165 RESID 123 (A): CA 54.340 54.340 55.049 -0.709 RESID 123 (A): CB 19.140 19.140 18.273 0.867 RESID 123 (A): H 8.360 8.360 7.643 0.717 RESID 124 (Q): N 117.120 117.120 117.879 -0.759 RESID 124 (Q): HA 4.150 4.150 4.060 0.090 RESID 124 (Q): CA 57.170 57.170 58.355 -1.185 RESID 124 (Q): CB 29.040 29.040 28.619 0.421 RESID 124 (Q): H 7.720 7.720 7.549 0.171 RESID 125 (A): N 122.810 122.810 122.378 0.432 RESID 125 (A): HA 4.210 4.210 4.128 0.082 RESID 125 (A): CA 53.650 53.650 54.794 -1.144 RESID 125 (A): CB 18.960 18.960 18.151 0.809 RESID 125 (A): H 7.890 7.890 7.632 0.258 RESID 126 (S): N 113.750 113.750 115.041 -1.291 RESID 126 (S): HA 4.360 4.360 4.207 0.153 RESID 126 (S): CA 59.090 59.090 61.172 -2.082 RESID 126 (S): CB 63.850 63.850 62.881 0.969 RESID 126 (S): H 7.980 7.980 7.801 0.179 RESID 127 (A): N 124.960 124.960 123.943 1.017 RESID 127 (A): HA 4.240 4.240 4.188 0.052 RESID 127 (A): CA 53.170 53.170 53.985 -0.815 RESID 127 (A): CB 19.010 19.010 18.240 0.770 RESID 127 (A): H 7.960 7.960 7.724 0.236 RESID 128 (N): N 116.910 116.910 117.360 -0.450 RESID 128 (N): HA 4.630 4.630 4.598 0.032 RESID 128 (N): CA 53.550 53.550 55.699 -2.149 RESID 128 (N): CB 39.180 39.180 38.155 1.025 RESID 128 (N): H 8.100 8.100 8.083 0.017 RESID 129 (D): N 120.680 120.680 118.827 1.853 RESID 129 (D): HA 4.530 4.530 4.493 0.037 RESID 129 (D): CA 54.700 54.700 55.568 -0.868 RESID 129 (D): CB 41.150 41.150 39.929 1.221 RESID 129 (D): H 8.110 8.110 7.929 0.181 RESID 130 (V): N 119.670 119.670 120.424 -0.754 RESID 130 (V): HA 3.870 3.870 3.837 0.033 RESID 130 (V): CA 63.170 63.170 64.205 -1.035 RESID 130 (V): CB 32.410 32.410 32.283 0.127 RESID 130 (V): H 7.860 7.860 7.713 0.147 RESID 131 (Y): N 122.030 122.030 114.966 7.064 RESID 131 (Y): HA 4.470 4.470 4.523 -0.053 RESID 131 (Y): CA 58.090 58.090 55.981 2.109 RESID 131 (Y): CB 38.450 38.450 38.829 -0.379 RESID 131 (Y): H 8.040 8.040 7.937 0.103 RESID 132 (A): N 124.840 124.840 122.117 2.723 RESID 132 (A): HA 4.220 4.220 4.538 -0.318 RESID 132 (A): CA 52.840 52.840 50.455 2.385 RESID 132 (A): CB 19.240 19.240 19.859 -0.619 RESID 132 (A): H 7.920 7.920 8.188 -0.268 RESID 133 (S): N 114.780 114.780 121.498 -6.718 RESID 133 (S): HA 4.340 4.340 3.570 0.770 RESID 133 (S): CA 58.410 58.410 60.741 -2.331 RESID 133 (S): CB 64.040 64.040 63.003 1.037 RESID 133 (S): H 8.100 8.100 8.775 -0.675 N HA C CA CB H RESID 4 (Q): 0.032 -0.368 ----- 1.420 -0.734 0.452 RESID 5 (A): -2.121 0.120 ----- -1.084 0.266 -0.386 RESID 6 (N): 6.337 0.060 ----- -1.319 1.321 -0.311 RESID 7 (T): 8.621 0.348 ----- -2.611 -0.999 0.311 RESID 8 (P): ----- -0.379 ----- ----- ----- ----- RESID 9 (W): -0.982 0.395 ----- -4.747 0.515 0.335 RESID 10 (S): -3.028 0.476 ----- 0.678 0.503 -0.011 RESID 11 (S): -4.933 -0.050 ----- 0.227 -0.339 0.323 RESID 12 (K): -5.507 -0.138 ----- 0.707 -0.445 -0.841 RESID 13 (A): -0.308 -0.149 ----- 0.093 -0.436 0.204 RESID 14 (N): 2.399 -0.013 ----- 0.172 0.338 -0.329 RESID 15 (A): 2.596 0.451 ----- 0.758 1.229 0.387 RESID 16 (D): -0.231 0.100 ----- 0.416 2.383 0.499 RESID 17 (A): -1.748 0.140 ----- 0.167 -0.169 0.093 RESID 18 (F): 1.709 -0.239 ----- 0.274 0.494 0.560 RESID 19 (I): 0.589 0.186 ----- -0.480 -0.316 0.876 RESID 20 (N): -1.782 -0.040 ----- 0.702 -0.033 -0.277 RESID 21 (S): 0.034 0.040 ----- 0.697 -0.232 -0.537 RESID 22 (F): 0.632 -0.148 ----- -0.480 -0.548 0.614 RESID 23 (I): -0.867 -0.108 ----- -0.805 -0.437 0.169 RESID 24 (S): -0.109 0.016 ----- 0.010 0.415 -0.418 RESID 25 (A): -0.151 -0.022 ----- 0.809 -0.093 0.527 RESID 26 (A): -0.335 -0.090 ----- 1.114 -1.516 0.412 RESID 27 (S): 4.911 -0.042 ----- 1.317 -0.548 0.329 RESID 28 (N): 1.956 -0.248 ----- 1.569 -0.195 -0.046 RESID 29 (T): -6.096 -0.146 ----- -0.693 1.731 0.061 RESID 30 (G): 0.118 ----- ----- 0.852 ----- -0.374 RESID 31 (S): 0.769 -0.344 ----- 1.959 -0.083 0.176 RESID 32 (F): -2.339 0.607 ----- -1.735 2.904 0.165 RESID 33 (S): 3.030 0.090 ----- -1.215 1.064 1.327 RESID 34 (Q): -0.016 -0.001 ----- 0.238 -0.348 0.047 RESID 35 (D): -0.566 -0.131 ----- 0.698 0.722 0.601 RESID 36 (Q): -0.377 -0.483 ----- 1.967 1.014 0.122 RESID 37 (M): -1.389 0.275 ----- -2.596 -2.984 -0.433 RESID 38 (E): 2.131 0.094 ----- -0.514 -0.258 0.492 RESID 39 (N): 2.671 0.065 ----- 0.040 -0.301 0.165 RESID 40 (M): 3.272 -0.295 ----- 1.103 1.715 1.384 RESID 41 (S): 1.811 ----- ----- 1.238 ----- 0.332 RESID 42 (L): 3.248 -0.664 ----- 2.389 ----- 1.036 RESID 43 (I): 3.370 -0.106 ----- -3.535 0.961 0.254 RESID 44 (G): -4.393 ----- ----- 1.107 ----- 0.091 RESID 45 (N): -2.664 -0.178 ----- 0.326 -0.920 -0.226 RESID 46 (T): 1.929 0.355 ----- -3.567 1.081 0.332 RESID 47 (L): 1.446 ----- ----- 5.352 0.397 -0.038 RESID 48 (M): 6.106 0.121 ----- 0.613 ----- 0.438 RESID 49 (A): ----- -0.126 ----- -1.996 1.317 -0.044 RESID 50 (A): 1.949 0.065 ----- 0.163 -0.188 0.006 RESID 51 (M): 1.790 ----- ----- 0.246 -2.986 0.669 RESID 52 (D): -0.303 0.038 ----- -0.359 1.039 -0.171 RESID 53 (N): -0.431 0.065 ----- -0.378 1.003 -0.147 RESID 54 (M): 2.352 -0.066 ----- 1.170 0.526 -0.104 RESID 55 (G): 3.860 ----- ----- 1.290 ----- 0.379 RESID 56 (G): 0.325 ----- ----- 0.477 ----- -0.043 RESID 57 (R): 1.948 -0.254 ----- 0.725 -1.176 -0.099 RESID 58 (I): -0.629 -0.355 ----- 3.299 -2.010 -0.219 RESID 59 (T): -1.650 -0.104 ----- -0.530 -0.041 -1.536 RESID 61 (S): ----- -0.046 ----- -0.600 ----- ----- RESID 62 (K): 2.185 ----- ----- 0.580 ----- -0.533 RESID 63 (L): -1.805 -0.119 ----- 0.465 -0.702 -0.125 RESID 64 (Q): -2.809 0.238 ----- -0.461 0.164 -0.463 RESID 65 (A): 0.025 -0.028 ----- 0.501 -0.822 0.081 RESID 66 (L): ----- -0.334 ----- -0.748 -1.958 -0.520 RESID 67 (D): 0.456 0.225 ----- 0.997 0.457 -0.235 RESID 68 (M): -1.112 -0.424 ----- -0.597 ----- 0.683 RESID 69 (A): 2.044 -0.049 ----- 0.363 -0.379 0.267 RESID 70 (F): -0.789 -0.099 ----- 0.116 0.852 -0.134 RESID 71 (A): -0.136 -0.454 ----- 0.426 1.787 0.941 RESID 72 (S): -3.899 -0.171 ----- 0.951 -0.926 0.566 RESID 73 (S): -1.799 -0.034 ----- 1.120 -0.231 -1.066 RESID 74 (V): -1.313 -0.102 ----- 1.256 -0.052 0.160 RESID 75 (A): 0.572 -0.134 ----- -0.008 -0.288 0.733 RESID 76 (Q): 0.793 0.765 ----- -0.447 ----- 1.779 RESID 77 (I): ----- 0.132 ----- -0.766 0.707 -0.446 RESID 78 (A): 1.727 -0.502 ----- 0.627 -0.090 0.970 RESID 79 (A): -4.388 0.204 ----- -1.074 1.461 -0.356 RESID 80 (S): 0.944 -0.027 ----- 1.131 0.774 -0.172 RESID 81 (Q): 0.302 0.126 ----- -1.728 0.518 -0.181 RESID 82 (G): 1.901 ----- ----- 0.577 ----- -0.403 RESID 83 (G): -0.364 ----- ----- 0.814 ----- 0.306 RESID 84 (D): 1.278 -0.028 ----- 0.087 -0.169 0.138 RESID 85 (L): 3.068 -0.263 ----- 0.121 -0.339 0.400 RESID 86 (G): 4.208 ----- ----- 0.777 ----- 0.316 RESID 87 (V): 1.404 -0.051 ----- 0.932 0.004 -0.052 RESID 88 (T): 0.510 -0.133 ----- -0.649 0.524 0.351 RESID 89 (T): 0.758 0.230 ----- 0.895 ----- 0.733 RESID 90 (N): 0.270 -0.120 ----- 0.234 0.526 0.240 RESID 91 (A): -1.115 0.187 ----- 0.199 -0.123 -0.599 RESID 92 (I): -0.810 -0.144 ----- -1.984 ----- -0.496 RESID 93 (A): -0.155 0.016 ----- 0.248 0.260 -0.237 RESID 94 (D): 2.355 0.028 ----- 0.505 -0.325 0.470 RESID 95 (A): 2.269 0.117 ----- 0.067 -0.458 0.927 RESID 96 (L): -0.056 0.287 ----- -0.049 1.425 0.477 RESID 97 (T): 1.014 0.513 ----- 1.479 0.218 -0.316 RESID 98 (S): -2.265 -0.040 ----- -0.035 -0.091 -0.295 RESID 99 (A): -2.196 0.363 ----- 0.472 0.437 -0.019 RESID 100 (F): -0.259 0.053 ----- 1.793 0.647 0.290 RESID 101 (Y): 4.945 -0.373 ----- 2.599 0.146 1.509 RESID 102 (Q): -2.254 -0.177 ----- -0.218 0.281 -0.227 RESID 103 (T): -1.606 -0.096 ----- -1.306 0.119 -0.694 RESID 104 (T): -2.835 -0.092 ----- 0.289 -0.637 0.360 RESID 105 (G): -1.061 ----- ----- -0.007 ----- -0.153 RESID 106 (V): 1.355 -0.145 ----- 1.225 0.334 -0.199 RESID 107 (V): 8.092 -0.066 ----- 0.656 5.056 0.242 RESID 108 (N): ----- ----- ----- 1.169 0.279 ----- RESID 109 (S): -1.306 -0.097 ----- -0.126 -1.200 -0.017 RESID 110 (R): 3.707 -0.051 ----- 0.050 -0.796 0.159 RESID 111 (F): -0.045 -0.231 ----- -0.036 -0.398 -0.392 RESID 112 (I): -2.621 -0.056 ----- -0.320 -0.117 -1.660 RESID 113 (S): 1.070 -0.084 ----- 0.124 -0.023 0.410 RESID 114 (E): 0.240 -0.045 ----- 0.469 -0.082 0.996 RESID 115 (I): 0.060 -0.044 ----- -0.233 -1.174 0.248 RESID 116 (R): -1.401 -0.095 ----- 0.632 0.302 -0.284 RESID 117 (S): 0.838 -0.138 ----- 0.632 -0.230 0.303 RESID 118 (L): 0.511 -0.068 ----- 0.038 0.417 0.567 RESID 119 (I): 0.681 -0.478 ----- 1.120 0.470 -0.522 RESID 120 (G): -3.515 ----- ----- 0.208 ----- 0.516 RESID 121 (M): -0.917 -0.073 ----- 1.869 0.913 0.372 RESID 122 (F): 1.810 0.202 ----- -1.445 0.265 0.655 RESID 123 (A): 1.358 0.165 ----- -0.709 0.867 0.717 RESID 124 (Q): -0.759 0.090 ----- -1.185 0.421 0.171 RESID 125 (A): 0.432 0.082 ----- -1.144 0.809 0.258 RESID 126 (S): -1.291 0.153 ----- -2.082 0.969 0.179 RESID 127 (A): 1.017 0.052 ----- -0.815 0.770 0.236 RESID 128 (N): -0.450 0.032 ----- -2.149 1.025 0.017 RESID 129 (D): 1.853 0.037 ----- -0.868 1.221 0.181 RESID 130 (V): -0.754 0.033 ----- -1.035 0.127 0.147 RESID 131 (Y): 7.064 -0.053 ----- 2.109 -0.379 0.103 RESID 132 (A): 2.723 -0.318 ----- 2.385 -0.619 -0.268 RESID 133 (S): -6.718 0.770 ----- -2.331 1.037 -0.675 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 124 Average Difference: -0.330 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 133 Average Difference: 0.005 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 129 Average Difference: -0.128 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 110 Average Difference: -0.169 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 127 Average Difference: -0.115 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 107.154 0.996 RESID 3 (G): CA 45.500 45.500 44.429 1.071 RESID 3 (G): H 8.270 8.270 8.283 -0.013 RESID 4 (Q): N 119.700 119.700 119.157 0.543 RESID 4 (Q): HA 4.210 4.210 4.055 0.155 RESID 4 (Q): CA 55.900 55.900 57.324 -1.424 RESID 4 (Q): CB 29.490 29.490 29.183 0.307 RESID 4 (Q): H 8.140 8.140 8.722 -0.582 RESID 5 (A): N 124.130 124.130 116.758 7.372 RESID 5 (A): HA 4.170 4.170 4.360 -0.190 RESID 5 (A): CA 52.880 52.880 51.202 1.678 RESID 5 (A): CB 19.220 19.220 20.916 -1.696 RESID 5 (A): H 8.180 8.180 7.253 0.927 RESID 6 (N): N 118.550 118.550 116.318 2.232 RESID 6 (N): HA 4.500 4.500 4.513 -0.013 RESID 6 (N): CA 52.600 52.600 55.024 -2.424 RESID 6 (N): CB 37.980 37.980 38.565 -0.585 RESID 6 (N): H 8.340 8.340 8.513 -0.173 RESID 7 (T): N 115.300 115.300 109.959 5.341 RESID 7 (T): HA 4.580 4.580 4.247 0.333 RESID 7 (T): CA 56.790 56.790 58.554 -1.764 RESID 7 (T): CB 69.250 69.250 69.728 -0.478 RESID 7 (T): H 7.480 7.480 6.947 0.533 RESID 8 (P): HA 3.830 3.830 4.450 -0.620 RESID 9 (W): N 113.180 113.180 113.329 -0.149 RESID 9 (W): HA 4.810 4.810 4.586 0.224 RESID 9 (W): CA 52.900 52.900 56.305 -3.405 RESID 9 (W): CB 28.760 28.760 27.446 1.314 RESID 9 (W): H 7.190 7.190 7.181 0.009 RESID 10 (S): N 110.440 110.440 114.401 -3.961 RESID 10 (S): HA 4.710 4.710 4.365 0.345 RESID 10 (S): CA 59.760 59.760 59.173 0.587 RESID 10 (S): CB 63.220 63.220 63.750 -0.530 RESID 10 (S): H 7.200 7.200 6.889 0.311 RESID 11 (S): N 112.000 112.000 114.388 -2.388 RESID 11 (S): HA 4.520 4.520 4.459 0.061 RESID 11 (S): CA 56.930 56.930 57.107 -0.177 RESID 11 (S): CB 65.850 65.850 64.716 1.134 RESID 11 (S): H 7.460 7.460 7.287 0.173 RESID 12 (K): N 120.310 120.310 126.024 -5.714 RESID 12 (K): HA 3.940 3.940 4.029 -0.089 RESID 12 (K): CA 60.630 60.630 59.777 0.853 RESID 12 (K): CB 32.100 32.100 32.404 -0.305 RESID 12 (K): H 7.990 7.990 8.955 -0.965 RESID 13 (A): N 119.830 119.830 121.688 -1.858 RESID 13 (A): HA 4.160 4.160 4.106 0.054 RESID 13 (A): CA 55.080 55.080 54.630 0.450 RESID 13 (A): CB 18.150 18.150 18.400 -0.250 RESID 13 (A): H 8.360 8.360 8.098 0.262 RESID 14 (N): N 119.060 119.060 116.717 2.343 RESID 14 (N): HA 4.360 4.360 4.465 -0.105 RESID 14 (N): CA 56.140 56.140 55.440 0.700 RESID 14 (N): CB 38.290 38.290 37.945 0.345 RESID 14 (N): H 7.960 7.960 8.414 -0.454 RESID 15 (A): N 125.510 125.510 122.111 3.399 RESID 15 (A): HA 4.340 4.340 3.911 0.429 RESID 15 (A): CA 55.870 55.870 55.148 0.722 RESID 15 (A): CB 19.550 19.550 18.552 0.998 RESID 15 (A): H 8.440 8.440 7.669 0.771 RESID 16 (D): N 118.080 118.080 120.120 -2.040 RESID 16 (D): HA 4.360 4.360 4.222 0.138 RESID 16 (D): CA 57.350 57.350 57.004 0.346 RESID 16 (D): CB 42.310 42.310 40.379 1.931 RESID 16 (D): H 8.390 8.390 7.557 0.833 RESID 17 (A): N 120.350 120.350 121.548 -1.198 RESID 17 (A): HA 4.110 4.110 3.979 0.131 RESID 17 (A): CA 55.100 55.100 55.073 0.027 RESID 17 (A): CB 18.280 18.280 18.127 0.153 RESID 17 (A): H 7.650 7.650 7.483 0.167 RESID 18 (F): N 121.310 121.310 117.865 3.445 RESID 18 (F): HA 3.770 3.770 4.048 -0.278 RESID 18 (F): CA 62.180 62.180 61.545 0.635 RESID 18 (F): CB 39.620 39.620 39.227 0.393 RESID 18 (F): H 8.650 8.650 7.636 1.014 RESID 19 (I): N 119.770 119.770 118.653 1.117 RESID 19 (I): HA 3.460 3.460 3.065 0.395 RESID 19 (I): CA 65.010 65.010 62.924 2.086 RESID 19 (I): CB 37.210 37.210 36.287 0.923 RESID 19 (I): H 8.920 8.920 7.535 1.385 RESID 20 (N): N 116.910 116.910 119.417 -2.507 RESID 20 (N): HA 4.370 4.370 4.445 -0.075 RESID 20 (N): CA 57.100 57.100 56.143 0.957 RESID 20 (N): CB 38.330 38.330 37.955 0.376 RESID 20 (N): H 8.440 8.440 8.212 0.228 RESID 21 (S): N 117.000 117.000 115.975 1.025 RESID 21 (S): HA 4.120 4.120 4.187 -0.067 RESID 21 (S): CA 62.690 62.690 61.367 1.323 RESID 21 (S): CB 62.800 62.800 63.021 -0.221 RESID 21 (S): H 8.130 8.130 8.363 -0.233 RESID 22 (F): N 124.180 124.180 123.360 0.820 RESID 22 (F): HA 3.970 3.970 4.266 -0.296 RESID 22 (F): CA 60.920 60.920 61.315 -0.395 RESID 22 (F): CB 38.380 38.380 39.040 -0.660 RESID 22 (F): H 8.530 8.530 7.616 0.914 RESID 23 (I): N 120.160 120.160 120.093 0.067 RESID 23 (I): HA 3.030 3.030 3.782 -0.752 RESID 23 (I): CA 64.560 64.560 63.355 1.204 RESID 23 (I): CB 37.200 37.200 36.652 0.548 RESID 23 (I): H 8.600 8.600 8.012 0.588 RESID 24 (S): N 114.900 114.900 115.768 -0.868 RESID 24 (S): HA 4.050 4.050 4.243 -0.193 RESID 24 (S): CA 61.790 61.790 61.135 0.655 RESID 24 (S): CB 62.840 62.840 62.788 0.052 RESID 24 (S): H 7.890 7.890 7.920 -0.030 RESID 25 (A): N 123.190 123.190 124.285 -1.095 RESID 25 (A): HA 4.080 4.080 4.046 0.034 RESID 25 (A): CA 55.170 55.170 54.437 0.733 RESID 25 (A): CB 18.210 18.210 18.327 -0.117 RESID 25 (A): H 8.100 8.100 8.003 0.097 RESID 26 (A): N 122.040 122.040 121.242 0.798 RESID 26 (A): HA 4.100 4.100 4.258 -0.158 RESID 26 (A): CA 55.550 55.550 54.173 1.377 RESID 26 (A): CB 16.390 16.390 18.414 -2.024 RESID 26 (A): H 8.850 8.850 8.510 0.340 RESID 27 (S): N 116.720 116.720 114.280 2.440 RESID 27 (S): HA 4.160 4.160 4.319 -0.159 RESID 27 (S): CA 62.110 62.110 61.167 0.943 RESID 27 (S): CB 62.930 62.930 63.035 -0.105 RESID 27 (S): H 8.550 8.550 8.396 0.154 RESID 28 (N): N 117.810 117.810 117.309 0.501 RESID 28 (N): HA 4.590 4.590 4.956 -0.366 RESID 28 (N): CA 54.810 54.810 53.173 1.637 RESID 28 (N): CB 39.030 39.030 39.259 -0.229 RESID 28 (N): H 7.680 7.680 7.729 -0.049 RESID 29 (T): N 109.080 109.080 116.051 -6.971 RESID 29 (T): HA 4.170 4.170 4.401 -0.231 RESID 29 (T): CA 64.530 64.530 63.953 0.577 RESID 29 (T): CB 71.260 71.260 69.455 1.805 RESID 29 (T): H 7.570 7.570 7.709 -0.139 RESID 30 (G): N 108.750 108.750 109.496 -0.746 RESID 30 (G): CA 46.210 46.210 45.023 1.187 RESID 30 (G): H 7.550 7.550 8.112 -0.562 RESID 31 (S): N 114.870 114.870 115.151 -0.281 RESID 31 (S): HA 4.120 4.120 4.432 -0.312 RESID 31 (S): CA 59.750 59.750 57.349 2.401 RESID 31 (S): CB 64.020 64.020 64.071 -0.051 RESID 31 (S): H 7.820 7.820 8.027 -0.207 RESID 32 (F): N 117.840 117.840 120.433 -2.593 RESID 32 (F): HA 4.860 4.860 4.235 0.625 RESID 32 (F): CA 56.460 56.460 58.187 -1.727 RESID 32 (F): CB 41.230 41.230 38.605 2.625 RESID 32 (F): H 8.140 8.140 7.984 0.156 RESID 33 (S): N 120.050 120.050 116.502 3.548 RESID 33 (S): HA 4.470 4.470 4.382 0.088 RESID 33 (S): CA 56.880 56.880 58.539 -1.659 RESID 33 (S): CB 65.740 65.740 64.633 1.107 RESID 33 (S): H 9.410 9.410 8.076 1.334 RESID 34 (Q): N 121.440 121.440 121.465 -0.025 RESID 34 (Q): HA 3.980 3.980 3.980 0.000 RESID 34 (Q): CA 59.610 59.610 59.501 0.109 RESID 34 (Q): CB 28.160 28.160 28.497 -0.337 RESID 34 (Q): H 9.000 9.000 8.866 0.134 RESID 35 (D): N 118.150 118.150 117.851 0.299 RESID 35 (D): HA 4.370 4.370 4.418 -0.048 RESID 35 (D): CA 57.470 57.470 56.966 0.504 RESID 35 (D): CB 41.150 41.150 40.037 1.113 RESID 35 (D): H 8.390 8.390 8.012 0.378 RESID 36 (Q): N 118.280 118.280 118.207 0.073 RESID 36 (Q): HA 3.990 3.990 4.211 -0.221 RESID 36 (Q): CA 59.370 59.370 57.587 1.783 RESID 36 (Q): CB 29.930 29.930 28.653 1.277 RESID 36 (Q): H 7.690 7.690 7.513 0.177 RESID 37 (M): N 117.430 117.430 118.808 -1.378 RESID 37 (M): HA 4.260 4.260 4.005 0.255 RESID 37 (M): CA 56.600 56.600 59.321 -2.721 RESID 37 (M): CB 29.410 29.410 32.234 -2.824 RESID 37 (M): H 8.320 8.320 8.246 0.074 RESID 38 (E): N 122.270 122.270 119.291 2.979 RESID 38 (E): HA 3.990 3.990 3.946 0.044 RESID 38 (E): CA 59.610 59.610 59.625 -0.015 RESID 38 (E): CB 29.090 29.090 29.265 -0.174 RESID 38 (E): H 8.480 8.480 7.738 0.742 RESID 39 (N): N 119.510 119.510 117.796 1.714 RESID 39 (N): HA 4.480 4.480 4.430 0.050 RESID 39 (N): CA 56.050 56.050 55.707 0.343 RESID 39 (N): CB 37.780 37.780 37.733 0.046 RESID 39 (N): H 7.910 7.910 7.658 0.252 RESID 40 (M): N 121.400 121.400 117.592 3.808 RESID 40 (M): HA 3.810 3.810 4.103 -0.293 RESID 40 (M): CA 59.960 59.960 59.324 0.636 RESID 40 (M): CB 34.010 34.010 32.560 1.450 RESID 40 (M): H 8.570 8.570 7.385 1.185 RESID 41 (S): N 115.230 115.230 113.739 1.491 RESID 41 (S): CA 61.850 61.850 60.845 1.005 RESID 41 (S): H 7.970 7.970 7.559 0.411 RESID 42 (L): N 123.360 123.360 121.667 1.693 RESID 42 (L): HA 3.710 3.710 4.336 -0.626 RESID 42 (L): CA 58.180 58.180 56.411 1.769 RESID 42 (L): H 8.160 8.160 7.430 0.730 RESID 43 (I): N 120.360 120.360 116.951 3.409 RESID 43 (I): HA 4.170 4.170 4.240 -0.070 RESID 43 (I): CA 56.880 56.880 60.403 -3.523 RESID 43 (I): CB 42.050 42.050 40.017 2.033 RESID 43 (I): H 7.890 7.890 7.737 0.153 RESID 44 (G): N 108.000 108.000 113.195 -5.195 RESID 44 (G): CA 48.330 48.330 46.326 2.004 RESID 44 (G): H 8.620 8.620 8.708 -0.088 RESID 45 (N): N 119.280 119.280 121.956 -2.676 RESID 45 (N): HA 4.410 4.410 4.524 -0.114 RESID 45 (N): CA 56.450 56.450 55.580 0.870 RESID 45 (N): CB 37.470 37.470 38.381 -0.911 RESID 45 (N): H 8.220 8.220 8.324 -0.104 RESID 46 (T): N 117.950 117.950 116.241 1.709 RESID 46 (T): HA 4.350 4.350 4.097 0.253 RESID 46 (T): CA 62.540 62.540 66.160 -3.620 RESID 46 (T): CB 69.950 69.950 68.700 1.250 RESID 46 (T): H 8.030 8.030 8.165 -0.135 RESID 47 (L): N 122.190 122.190 121.540 0.650 RESID 47 (L): CA 62.620 62.620 57.264 5.356 RESID 47 (L): CB 41.990 41.990 41.335 0.655 RESID 47 (L): H 7.910 7.910 7.699 0.211 RESID 48 (M): N 124.700 124.700 118.346 6.354 RESID 48 (M): HA 4.120 4.120 3.969 0.151 RESID 48 (M): CA 59.230 59.230 58.690 0.541 RESID 48 (M): H 8.250 8.250 7.619 0.631 RESID 49 (A): HA 4.170 4.170 4.068 0.102 RESID 49 (A): CA 52.590 52.590 54.788 -2.199 RESID 49 (A): CB 19.440 19.440 17.909 1.531 RESID 49 (A): H 7.580 7.580 7.960 -0.380 RESID 50 (A): N 123.320 123.320 120.957 2.363 RESID 50 (A): HA 4.140 4.140 4.094 0.046 RESID 50 (A): CA 54.850 54.850 54.661 0.189 RESID 50 (A): CB 18.140 18.140 18.068 0.072 RESID 50 (A): H 7.860 7.860 7.885 -0.025 RESID 51 (M): N 119.320 119.320 117.889 1.431 RESID 51 (M): CA 59.580 59.580 58.869 0.711 RESID 51 (M): CB 29.030 29.030 32.143 -3.113 RESID 51 (M): H 8.390 8.390 7.817 0.573 RESID 52 (D): N 119.990 119.990 119.185 0.805 RESID 52 (D): HA 4.460 4.460 4.577 -0.117 RESID 52 (D): CA 56.660 56.660 56.209 0.451 RESID 52 (D): CB 40.860 40.860 39.855 1.005 RESID 52 (D): H 7.860 7.860 8.026 -0.166 RESID 53 (N): N 117.480 117.480 119.095 -1.615 RESID 53 (N): HA 4.620 4.620 4.574 0.046 RESID 53 (N): CA 54.400 54.400 55.032 -0.632 RESID 53 (N): CB 39.160 39.160 38.261 0.899 RESID 53 (N): H 7.850 7.850 8.570 -0.720 RESID 54 (M): N 118.520 118.520 113.502 5.018 RESID 54 (M): HA 4.250 4.250 4.308 -0.058 RESID 54 (M): CA 57.250 57.250 56.918 0.332 RESID 54 (M): CB 33.180 33.180 32.392 0.788 RESID 54 (M): H 7.780 7.780 7.427 0.353 RESID 55 (G): N 107.550 107.550 104.778 2.772 RESID 55 (G): CA 46.270 46.270 45.105 1.165 RESID 55 (G): H 7.980 7.980 7.569 0.411 RESID 56 (G): N 107.940 107.940 106.311 1.629 RESID 56 (G): CA 45.440 45.440 44.778 0.662 RESID 56 (G): H 8.380 8.380 8.636 -0.256 RESID 57 (R): N 121.290 121.290 120.439 0.851 RESID 57 (R): HA 4.420 4.420 4.676 -0.256 RESID 57 (R): CA 55.310 55.310 54.897 0.413 RESID 57 (R): CB 30.330 30.330 31.177 -0.847 RESID 57 (R): H 7.820 7.820 7.381 0.439 RESID 58 (I): N 124.370 124.370 124.422 -0.052 RESID 58 (I): HA 3.980 3.980 4.369 -0.389 RESID 58 (I): CA 62.090 62.090 60.131 1.959 RESID 58 (I): CB 37.880 37.880 39.014 -1.134 RESID 58 (I): H 8.340 8.340 8.613 -0.273 RESID 59 (T): N 116.580 116.580 117.615 -1.035 RESID 59 (T): HA 4.770 4.770 4.898 -0.128 RESID 59 (T): CA 58.630 58.630 58.556 0.074 RESID 59 (T): CB 69.270 69.270 70.868 -1.598 RESID 59 (T): H 6.790 6.790 7.938 -1.148 RESID 61 (S): HA 4.290 4.290 4.469 -0.179 RESID 61 (S): CA 61.130 61.130 61.076 0.054 RESID 62 (K): N 124.450 124.450 122.756 1.694 RESID 62 (K): CA 59.700 59.700 59.084 0.616 RESID 62 (K): H 7.580 7.580 7.616 -0.036 RESID 63 (L): N 118.100 118.100 120.764 -2.664 RESID 63 (L): HA 3.920 3.920 3.993 -0.073 RESID 63 (L): CA 58.270 58.270 58.073 0.197 RESID 63 (L): CB 41.220 41.220 42.083 -0.863 RESID 63 (L): H 7.830 7.830 8.559 -0.729 RESID 64 (Q): N 116.980 116.980 118.781 -1.801 RESID 64 (Q): HA 4.070 4.070 3.943 0.127 RESID 64 (Q): CA 58.850 58.850 59.480 -0.630 RESID 64 (Q): CB 28.710 28.710 28.327 0.383 RESID 64 (Q): H 7.840 7.840 8.203 -0.363 RESID 65 (A): N 121.530 121.530 120.293 1.237 RESID 65 (A): HA 4.040 4.040 4.155 -0.115 RESID 65 (A): CA 55.270 55.270 54.574 0.696 RESID 65 (A): CB 17.700 17.700 18.378 -0.678 RESID 65 (A): H 7.510 7.510 7.604 -0.094 RESID 66 (L): HA 3.600 3.600 4.105 -0.505 RESID 66 (L): CA 58.030 58.030 57.284 0.746 RESID 66 (L): CB 39.950 39.950 41.762 -1.812 RESID 66 (L): H 7.660 7.660 7.575 0.085 RESID 67 (D): N 119.370 119.370 119.680 -0.310 RESID 67 (D): HA 4.410 4.410 4.224 0.186 RESID 67 (D): CA 58.340 58.340 57.171 1.169 RESID 67 (D): CB 40.740 40.740 40.480 0.260 RESID 67 (D): H 8.470 8.470 8.888 -0.418 RESID 68 (M): N 116.880 116.880 117.535 -0.655 RESID 68 (M): HA 3.780 3.780 4.234 -0.454 RESID 68 (M): CA 57.890 57.890 59.151 -1.261 RESID 68 (M): H 7.980 7.980 7.558 0.422 RESID 69 (A): N 125.040 125.040 123.856 1.184 RESID 69 (A): HA 4.080 4.080 4.114 -0.034 RESID 69 (A): CA 55.240 55.240 54.865 0.375 RESID 69 (A): CB 17.630 17.630 17.882 -0.252 RESID 69 (A): H 8.300 8.300 7.880 0.420 RESID 70 (F): N 118.720 118.720 119.056 -0.336 RESID 70 (F): HA 3.930 3.930 4.005 -0.075 RESID 70 (F): CA 62.040 62.040 61.264 0.776 RESID 70 (F): CB 39.820 39.820 39.008 0.812 RESID 70 (F): H 8.490 8.490 8.141 0.349 RESID 71 (A): N 119.680 119.680 119.368 0.312 RESID 71 (A): HA 3.590 3.590 3.966 -0.376 RESID 71 (A): CA 55.520 55.520 55.288 0.232 RESID 71 (A): CB 19.660 19.660 17.867 1.793 RESID 71 (A): H 8.970 8.970 7.818 1.152 RESID 72 (S): N 110.850 110.850 114.671 -3.821 RESID 72 (S): HA 4.050 4.050 4.202 -0.152 RESID 72 (S): CA 62.460 62.460 62.218 0.242 RESID 72 (S): CB 62.430 62.430 62.805 -0.375 RESID 72 (S): H 8.560 8.560 7.559 1.001 RESID 73 (S): N 117.780 117.780 118.276 -0.496 RESID 73 (S): HA 4.100 4.100 4.093 0.007 RESID 73 (S): CA 62.770 62.770 61.773 0.997 RESID 73 (S): CB 62.980 62.980 63.126 -0.146 RESID 73 (S): H 7.390 7.390 7.868 -0.478 RESID 74 (V): N 120.390 120.390 118.172 2.218 RESID 74 (V): HA 3.380 3.380 3.413 -0.033 RESID 74 (V): CA 66.800 66.800 65.722 1.078 RESID 74 (V): CB 31.120 31.120 30.216 0.904 RESID 74 (V): H 7.980 7.980 7.333 0.647 RESID 75 (A): N 121.420 121.420 122.559 -1.139 RESID 75 (A): HA 3.850 3.850 3.927 -0.077 RESID 75 (A): CA 55.330 55.330 55.051 0.279 RESID 75 (A): CB 17.980 17.980 18.156 -0.176 RESID 75 (A): H 8.380 8.380 7.699 0.681 RESID 76 (Q): N 118.530 118.530 118.249 0.281 RESID 76 (Q): HA 4.080 4.080 3.646 0.434 RESID 76 (Q): CA 57.910 57.910 58.783 -0.874 RESID 76 (Q): H 8.890 8.890 7.156 1.734 RESID 77 (I): HA 3.650 3.650 3.662 -0.012 RESID 77 (I): CA 64.500 64.500 65.062 -0.562 RESID 77 (I): CB 38.410 38.410 37.846 0.564 RESID 77 (I): H 7.330 7.330 8.259 -0.929 RESID 78 (A): N 122.510 122.510 121.005 1.505 RESID 78 (A): HA 3.930 3.930 4.629 -0.699 RESID 78 (A): CA 55.190 55.190 54.386 0.804 RESID 78 (A): CB 18.680 18.680 18.952 -0.272 RESID 78 (A): H 8.530 8.530 7.883 0.647 RESID 79 (A): N 116.840 116.840 121.881 -5.041 RESID 79 (A): HA 4.240 4.240 4.052 0.188 RESID 79 (A): CA 53.550 53.550 54.571 -1.021 RESID 79 (A): CB 19.380 19.380 18.411 0.969 RESID 79 (A): H 8.040 8.040 8.713 -0.673 RESID 80 (S): N 113.080 113.080 112.408 0.672 RESID 80 (S): HA 4.210 4.210 4.200 0.010 RESID 80 (S): CA 60.780 60.780 59.894 0.886 RESID 80 (S): CB 63.880 63.880 63.119 0.761 RESID 80 (S): H 7.650 7.650 8.166 -0.516 RESID 81 (Q): N 119.980 119.980 120.685 -0.705 RESID 81 (Q): HA 4.360 4.360 4.068 0.292 RESID 81 (Q): CA 56.080 56.080 57.547 -1.467 RESID 81 (Q): CB 29.520 29.520 29.026 0.494 RESID 81 (Q): H 7.730 7.730 7.909 -0.179 RESID 82 (G): N 107.940 107.940 106.422 1.518 RESID 82 (G): CA 45.470 45.470 44.956 0.513 RESID 82 (G): H 7.970 7.970 8.087 -0.117 RESID 83 (G): N 108.530 108.530 108.570 -0.040 RESID 83 (G): CA 45.040 45.040 44.233 0.807 RESID 83 (G): H 8.220 8.220 7.987 0.233 RESID 84 (D): N 121.660 121.660 119.782 1.878 RESID 84 (D): HA 4.570 4.570 4.586 -0.016 RESID 84 (D): CA 54.090 54.090 54.057 0.033 RESID 84 (D): CB 41.620 41.620 41.543 0.077 RESID 84 (D): H 8.350 8.350 8.284 0.066 RESID 85 (L): N 128.240 128.240 124.235 4.005 RESID 85 (L): HA 4.150 4.150 4.420 -0.270 RESID 85 (L): CA 56.950 56.950 56.638 0.312 RESID 85 (L): CB 42.000 42.000 42.491 -0.491 RESID 85 (L): H 8.730 8.730 8.398 0.332 RESID 86 (G): N 111.510 111.510 106.775 4.735 RESID 86 (G): CA 47.670 47.670 47.022 0.648 RESID 86 (G): H 8.690 8.690 8.304 0.386 RESID 87 (V): N 123.050 123.050 122.429 0.621 RESID 87 (V): HA 3.700 3.700 3.880 -0.180 RESID 87 (V): CA 66.180 66.180 65.276 0.904 RESID 87 (V): CB 32.020 32.020 31.609 0.411 RESID 87 (V): H 7.820 7.820 7.868 -0.048 RESID 88 (T): N 116.520 116.520 116.255 0.265 RESID 88 (T): HA 3.680 3.680 3.897 -0.217 RESID 88 (T): CA 66.570 66.570 67.292 -0.722 RESID 88 (T): CB 68.640 68.640 68.101 0.539 RESID 88 (T): H 8.090 8.090 7.709 0.381 RESID 89 (T): N 117.190 117.190 117.386 -0.196 RESID 89 (T): HA 4.210 4.210 3.988 0.222 RESID 89 (T): CA 68.070 68.070 67.389 0.681 RESID 89 (T): H 8.520 8.520 7.761 0.759 RESID 90 (N): N 120.410 120.410 120.239 0.171 RESID 90 (N): HA 4.420 4.420 4.518 -0.098 RESID 90 (N): CA 56.150 56.150 55.585 0.565 RESID 90 (N): CB 37.880 37.880 37.860 0.020 RESID 90 (N): H 7.810 7.810 7.913 -0.103 RESID 91 (A): N 123.150 123.150 124.509 -1.359 RESID 91 (A): HA 4.320 4.320 4.089 0.231 RESID 91 (A): CA 55.500 55.500 55.262 0.238 RESID 91 (A): CB 18.450 18.450 18.716 -0.266 RESID 91 (A): H 8.070 8.070 8.466 -0.396 RESID 92 (I): N 117.980 117.980 118.811 -0.831 RESID 92 (I): HA 3.940 3.940 3.765 0.175 RESID 92 (I): CA 63.520 63.520 63.810 -0.290 RESID 92 (I): H 8.260 8.260 8.757 -0.497 RESID 93 (A): N 122.650 122.650 123.633 -0.983 RESID 93 (A): HA 4.070 4.070 4.034 0.036 RESID 93 (A): CA 56.080 56.080 55.741 0.339 RESID 93 (A): CB 18.240 18.240 18.240 -0.000 RESID 93 (A): H 8.390 8.390 8.512 -0.122 RESID 94 (D): N 122.060 122.060 119.567 2.493 RESID 94 (D): HA 4.400 4.400 4.332 0.068 RESID 94 (D): CA 57.790 57.790 57.300 0.490 RESID 94 (D): CB 40.140 40.140 40.225 -0.085 RESID 94 (D): H 8.840 8.840 8.437 0.403 RESID 95 (A): N 124.380 124.380 122.449 1.931 RESID 95 (A): HA 4.120 4.120 3.840 0.280 RESID 95 (A): CA 55.220 55.220 54.908 0.312 RESID 95 (A): CB 18.060 18.060 17.900 0.160 RESID 95 (A): H 8.410 8.410 7.778 0.632 RESID 96 (L): N 118.530 118.530 118.044 0.486 RESID 96 (L): HA 4.040 4.040 4.001 0.039 RESID 96 (L): CA 58.020 58.020 58.182 -0.162 RESID 96 (L): CB 43.390 43.390 42.099 1.291 RESID 96 (L): H 8.870 8.870 8.092 0.778 RESID 97 (T): N 117.790 117.790 117.165 0.625 RESID 97 (T): HA 4.540 4.540 4.058 0.482 RESID 97 (T): CA 68.730 68.730 67.993 0.737 RESID 97 (T): CB 68.650 68.650 68.575 0.075 RESID 97 (T): H 8.450 8.450 8.726 -0.276 RESID 98 (S): N 115.210 115.210 116.884 -1.674 RESID 98 (S): HA 4.240 4.240 4.240 -0.000 RESID 98 (S): CA 61.890 61.890 61.542 0.348 RESID 98 (S): CB 63.040 63.040 63.052 -0.012 RESID 98 (S): H 7.900 7.900 8.247 -0.347 RESID 99 (A): N 123.150 123.150 124.420 -1.270 RESID 99 (A): HA 4.330 4.330 3.969 0.361 RESID 99 (A): CA 55.330 55.330 54.744 0.586 RESID 99 (A): CB 18.180 18.180 17.622 0.558 RESID 99 (A): H 8.050 8.050 7.605 0.445 RESID 100 (F): N 118.170 118.170 119.473 -1.303 RESID 100 (F): HA 4.210 4.210 4.219 -0.009 RESID 100 (F): CA 64.110 64.110 62.189 1.921 RESID 100 (F): CB 39.180 39.180 38.525 0.655 RESID 100 (F): H 8.630 8.630 8.410 0.220 RESID 101 (Y): N 120.660 120.660 115.745 4.915 RESID 101 (Y): HA 3.980 3.980 4.361 -0.381 RESID 101 (Y): CA 62.380 62.380 59.849 2.531 RESID 101 (Y): CB 37.680 37.680 37.591 0.089 RESID 101 (Y): H 8.530 8.530 7.039 1.491 RESID 102 (Q): N 114.920 114.920 116.791 -1.871 RESID 102 (Q): HA 4.070 4.070 4.308 -0.238 RESID 102 (Q): CA 57.860 57.860 58.054 -0.194 RESID 102 (Q): CB 29.720 29.720 29.582 0.138 RESID 102 (Q): H 8.340 8.340 8.208 0.132 RESID 103 (T): N 108.790 108.790 110.470 -1.680 RESID 103 (T): HA 4.380 4.380 4.474 -0.094 RESID 103 (T): CA 62.550 62.550 64.347 -1.797 RESID 103 (T): CB 70.160 70.160 70.514 -0.354 RESID 103 (T): H 7.530 7.530 8.314 -0.784 RESID 104 (T): N 112.180 112.180 115.321 -3.141 RESID 104 (T): HA 4.430 4.430 4.581 -0.151 RESID 104 (T): CA 62.230 62.230 63.268 -1.038 RESID 104 (T): CB 70.560 70.560 71.595 -1.035 RESID 104 (T): H 8.550 8.550 8.243 0.307 RESID 105 (G): N 109.480 109.480 110.316 -0.836 RESID 105 (G): CA 45.500 45.500 45.402 0.098 RESID 105 (G): H 8.330 8.330 8.518 -0.188 RESID 106 (V): N 119.710 119.710 118.303 1.407 RESID 106 (V): HA 4.170 4.170 4.460 -0.290 RESID 106 (V): CA 60.880 60.880 59.350 1.530 RESID 106 (V): CB 35.010 35.010 35.013 -0.003 RESID 106 (V): H 7.690 7.690 7.977 -0.287 RESID 107 (V): N 125.410 125.410 117.119 8.291 RESID 107 (V): HA 4.000 4.000 4.140 -0.140 RESID 107 (V): CA 63.410 63.410 62.589 0.821 RESID 107 (V): CB 36.500 36.500 31.825 4.675 RESID 107 (V): H 8.480 8.480 8.086 0.394 RESID 108 (N): CA 56.390 56.390 55.749 0.641 RESID 108 (N): CB 37.720 37.720 37.928 -0.208 RESID 109 (S): N 114.880 114.880 115.037 -0.157 RESID 109 (S): HA 4.060 4.060 4.151 -0.091 RESID 109 (S): CA 61.280 61.280 61.618 -0.338 RESID 109 (S): CB 61.880 61.880 63.113 -1.233 RESID 109 (S): H 8.400 8.400 8.511 -0.111 RESID 110 (R): N 124.470 124.470 121.823 2.647 RESID 110 (R): HA 4.040 4.040 4.136 -0.096 RESID 110 (R): CA 59.190 59.190 59.158 0.032 RESID 110 (R): CB 29.410 29.410 30.139 -0.729 RESID 110 (R): H 7.580 7.580 7.401 0.179 RESID 111 (F): N 120.720 120.720 119.768 0.952 RESID 111 (F): HA 4.220 4.220 4.443 -0.223 RESID 111 (F): CA 60.480 60.480 60.417 0.062 RESID 111 (F): CB 39.500 39.500 39.806 -0.306 RESID 111 (F): H 7.470 7.470 7.558 -0.088 RESID 112 (I): N 116.540 116.540 119.301 -2.761 RESID 112 (I): HA 3.550 3.550 3.555 -0.005 RESID 112 (I): CA 65.640 65.640 65.727 -0.087 RESID 112 (I): CB 37.570 37.570 37.517 0.053 RESID 112 (I): H 7.480 7.480 9.183 -1.703 RESID 113 (S): N 115.790 115.790 115.152 0.638 RESID 113 (S): HA 3.980 3.980 4.084 -0.104 RESID 113 (S): CA 62.450 62.450 62.264 0.186 RESID 113 (S): CB 62.710 62.710 62.728 -0.019 RESID 113 (S): H 8.280 8.280 7.892 0.388 RESID 114 (E): N 122.580 122.580 120.971 1.609 RESID 114 (E): HA 3.980 3.980 4.046 -0.066 RESID 114 (E): CA 59.560 59.560 58.959 0.601 RESID 114 (E): CB 29.190 29.190 29.459 -0.269 RESID 114 (E): H 8.330 8.330 7.474 0.856 RESID 115 (I): N 120.010 120.010 120.470 -0.460 RESID 115 (I): HA 3.610 3.610 3.596 0.014 RESID 115 (I): CA 65.060 65.060 65.450 -0.390 RESID 115 (I): CB 36.510 36.510 37.777 -1.267 RESID 115 (I): H 7.810 7.810 7.543 0.267 RESID 116 (R): N 119.620 119.620 120.607 -0.987 RESID 116 (R): HA 3.730 3.730 3.866 -0.136 RESID 116 (R): CA 61.190 61.190 60.338 0.852 RESID 116 (R): CB 30.270 30.270 30.189 0.082 RESID 116 (R): H 8.350 8.350 8.849 -0.499 RESID 117 (S): N 115.200 115.200 115.128 0.072 RESID 117 (S): HA 4.140 4.140 4.232 -0.092 RESID 117 (S): CA 61.720 61.720 61.500 0.220 RESID 117 (S): CB 62.690 62.690 62.895 -0.205 RESID 117 (S): H 7.980 7.980 7.673 0.307 RESID 118 (L): N 123.530 123.530 122.771 0.759 RESID 118 (L): HA 3.840 3.840 3.953 -0.113 RESID 118 (L): CA 58.050 58.050 57.708 0.342 RESID 118 (L): CB 42.470 42.470 41.801 0.669 RESID 118 (L): H 8.170 8.170 7.246 0.924 RESID 119 (I): N 119.100 119.100 118.661 0.439 RESID 119 (I): HA 3.510 3.510 3.945 -0.435 RESID 119 (I): CA 66.640 66.640 65.798 0.842 RESID 119 (I): CB 38.010 38.010 37.469 0.541 RESID 119 (I): H 8.380 8.380 8.426 -0.046 RESID 120 (G): N 103.740 103.740 107.097 -3.357 RESID 120 (G): CA 47.380 47.380 47.121 0.259 RESID 120 (G): H 8.170 8.170 7.712 0.458 RESID 121 (M): N 120.940 120.940 121.515 -0.575 RESID 121 (M): HA 4.070 4.070 4.021 0.049 RESID 121 (M): CA 58.730 58.730 58.276 0.454 RESID 121 (M): CB 32.990 32.990 32.336 0.655 RESID 121 (M): H 7.690 7.690 7.273 0.417 RESID 122 (F): N 119.500 119.500 117.557 1.943 RESID 122 (F): HA 4.390 4.390 4.113 0.277 RESID 122 (F): CA 59.720 59.720 61.514 -1.794 RESID 122 (F): CB 38.260 38.260 38.140 0.120 RESID 122 (F): H 8.470 8.470 7.771 0.699 RESID 123 (A): N 122.250 122.250 120.520 1.730 RESID 123 (A): HA 4.200 4.200 4.041 0.159 RESID 123 (A): CA 54.340 54.340 54.750 -0.410 RESID 123 (A): CB 19.140 19.140 18.393 0.747 RESID 123 (A): H 8.360 8.360 7.660 0.700 RESID 124 (Q): N 117.120 117.120 116.665 0.455 RESID 124 (Q): HA 4.150 4.150 4.048 0.102 RESID 124 (Q): CA 57.170 57.170 57.729 -0.559 RESID 124 (Q): CB 29.040 29.040 28.101 0.939 RESID 124 (Q): H 7.720 7.720 7.739 -0.019 RESID 125 (A): N 122.810 122.810 122.350 0.460 RESID 125 (A): HA 4.210 4.210 4.040 0.170 RESID 125 (A): CA 53.650 53.650 55.216 -1.566 RESID 125 (A): CB 18.960 18.960 17.980 0.980 RESID 125 (A): H 7.890 7.890 7.529 0.361 RESID 126 (S): N 113.750 113.750 114.502 -0.752 RESID 126 (S): HA 4.360 4.360 4.157 0.203 RESID 126 (S): CA 59.090 59.090 60.903 -1.813 RESID 126 (S): CB 63.850 63.850 62.557 1.293 RESID 126 (S): H 7.980 7.980 7.819 0.161 RESID 127 (A): N 124.960 124.960 124.190 0.770 RESID 127 (A): HA 4.240 4.240 4.121 0.119 RESID 127 (A): CA 53.170 53.170 54.356 -1.186 RESID 127 (A): CB 19.010 19.010 18.178 0.832 RESID 127 (A): H 7.960 7.960 7.687 0.273 RESID 128 (N): N 116.910 116.910 115.187 1.723 RESID 128 (N): HA 4.630 4.630 4.484 0.146 RESID 128 (N): CA 53.550 53.550 54.904 -1.353 RESID 128 (N): CB 39.180 39.180 37.813 1.367 RESID 128 (N): H 8.100 8.100 7.783 0.317 RESID 129 (D): N 120.680 120.680 118.832 1.848 RESID 129 (D): HA 4.530 4.530 4.464 0.066 RESID 129 (D): CA 54.700 54.700 56.152 -1.452 RESID 129 (D): CB 41.150 41.150 40.788 0.362 RESID 129 (D): H 8.110 8.110 7.589 0.521 RESID 130 (V): N 119.670 119.670 119.177 0.493 RESID 130 (V): HA 3.870 3.870 3.891 -0.021 RESID 130 (V): CA 63.170 63.170 64.012 -0.842 RESID 130 (V): CB 32.410 32.410 32.749 -0.339 RESID 130 (V): H 7.860 7.860 7.536 0.324 RESID 131 (Y): N 122.030 122.030 112.070 9.960 RESID 131 (Y): HA 4.470 4.470 4.578 -0.108 RESID 131 (Y): CA 58.090 58.090 56.367 1.723 RESID 131 (Y): CB 38.450 38.450 39.113 -0.663 RESID 131 (Y): H 8.040 8.040 7.373 0.667 RESID 132 (A): N 124.840 124.840 122.688 2.152 RESID 132 (A): HA 4.220 4.220 4.292 -0.072 RESID 132 (A): CA 52.840 52.840 52.378 0.462 RESID 132 (A): CB 19.240 19.240 18.683 0.556 RESID 132 (A): H 7.920 7.920 8.353 -0.433 RESID 133 (S): N 114.780 114.780 119.773 -4.993 RESID 133 (S): HA 4.340 4.340 4.587 -0.247 RESID 133 (S): CA 58.410 58.410 57.247 1.163 RESID 133 (S): CB 64.040 64.040 64.444 -0.404 RESID 133 (S): H 8.100 8.100 8.016 0.084 N HA C CA CB H RESID 4 (Q): 0.543 0.155 ----- -1.424 0.307 -0.582 RESID 5 (A): 7.372 -0.190 ----- 1.678 -1.696 0.927 RESID 6 (N): 2.232 -0.013 ----- -2.424 -0.585 -0.173 RESID 7 (T): 5.341 0.333 ----- -1.764 -0.478 0.533 RESID 8 (P): ----- -0.620 ----- ----- ----- ----- RESID 9 (W): -0.149 0.224 ----- -3.405 1.314 0.009 RESID 10 (S): -3.961 0.345 ----- 0.587 -0.530 0.311 RESID 11 (S): -2.388 0.061 ----- -0.177 1.134 0.173 RESID 12 (K): -5.714 -0.089 ----- 0.853 -0.305 -0.965 RESID 13 (A): -1.858 0.054 ----- 0.450 -0.250 0.262 RESID 14 (N): 2.343 -0.105 ----- 0.700 0.345 -0.454 RESID 15 (A): 3.399 0.429 ----- 0.722 0.998 0.771 RESID 16 (D): -2.040 0.138 ----- 0.346 1.931 0.833 RESID 17 (A): -1.198 0.131 ----- 0.027 0.153 0.167 RESID 18 (F): 3.445 -0.278 ----- 0.635 0.393 1.014 RESID 19 (I): 1.117 0.395 ----- 2.086 0.923 1.385 RESID 20 (N): -2.507 -0.075 ----- 0.957 0.376 0.228 RESID 21 (S): 1.025 -0.067 ----- 1.323 -0.221 -0.233 RESID 22 (F): 0.820 -0.296 ----- -0.395 -0.660 0.914 RESID 23 (I): 0.067 -0.752 ----- 1.204 0.548 0.588 RESID 24 (S): -0.868 -0.193 ----- 0.655 0.052 -0.030 RESID 25 (A): -1.095 0.034 ----- 0.733 -0.117 0.097 RESID 26 (A): 0.798 -0.158 ----- 1.377 -2.024 0.340 RESID 27 (S): 2.440 -0.159 ----- 0.943 -0.105 0.154 RESID 28 (N): 0.501 -0.366 ----- 1.637 -0.229 -0.049 RESID 29 (T): -6.971 -0.231 ----- 0.577 1.805 -0.139 RESID 30 (G): -0.746 ----- ----- 1.187 ----- -0.562 RESID 31 (S): -0.281 -0.312 ----- 2.401 -0.051 -0.207 RESID 32 (F): -2.593 0.625 ----- -1.727 2.625 0.156 RESID 33 (S): 3.548 0.088 ----- -1.659 1.107 1.334 RESID 34 (Q): -0.025 0.000 ----- 0.109 -0.337 0.134 RESID 35 (D): 0.299 -0.048 ----- 0.504 1.113 0.378 RESID 36 (Q): 0.073 -0.221 ----- 1.783 1.277 0.177 RESID 37 (M): -1.378 0.255 ----- -2.721 -2.824 0.074 RESID 38 (E): 2.979 0.044 ----- -0.015 -0.174 0.742 RESID 39 (N): 1.714 0.050 ----- 0.343 0.046 0.252 RESID 40 (M): 3.808 -0.293 ----- 0.636 1.450 1.185 RESID 41 (S): 1.491 ----- ----- 1.005 ----- 0.411 RESID 42 (L): 1.693 -0.626 ----- 1.769 ----- 0.730 RESID 43 (I): 3.409 -0.070 ----- -3.523 2.033 0.153 RESID 44 (G): -5.195 ----- ----- 2.004 ----- -0.088 RESID 45 (N): -2.676 -0.114 ----- 0.870 -0.911 -0.104 RESID 46 (T): 1.709 0.253 ----- -3.620 1.250 -0.135 RESID 47 (L): 0.650 ----- ----- 5.356 0.655 0.211 RESID 48 (M): 6.354 0.151 ----- 0.541 ----- 0.631 RESID 49 (A): ----- 0.102 ----- -2.199 1.531 -0.380 RESID 50 (A): 2.363 0.046 ----- 0.189 0.072 -0.025 RESID 51 (M): 1.431 ----- ----- 0.711 -3.113 0.573 RESID 52 (D): 0.805 -0.117 ----- 0.451 1.005 -0.166 RESID 53 (N): -1.615 0.046 ----- -0.632 0.899 -0.720 RESID 54 (M): 5.018 -0.058 ----- 0.332 0.788 0.353 RESID 55 (G): 2.772 ----- ----- 1.165 ----- 0.411 RESID 56 (G): 1.629 ----- ----- 0.662 ----- -0.256 RESID 57 (R): 0.851 -0.256 ----- 0.413 -0.847 0.439 RESID 58 (I): -0.052 -0.389 ----- 1.959 -1.134 -0.273 RESID 59 (T): -1.035 -0.128 ----- 0.074 -1.598 -1.148 RESID 61 (S): ----- -0.179 ----- 0.054 ----- ----- RESID 62 (K): 1.694 ----- ----- 0.616 ----- -0.036 RESID 63 (L): -2.664 -0.073 ----- 0.197 -0.863 -0.729 RESID 64 (Q): -1.801 0.127 ----- -0.630 0.383 -0.363 RESID 65 (A): 1.237 -0.115 ----- 0.696 -0.678 -0.094 RESID 66 (L): ----- -0.505 ----- 0.746 -1.812 0.085 RESID 67 (D): -0.310 0.186 ----- 1.169 0.260 -0.418 RESID 68 (M): -0.655 -0.454 ----- -1.261 ----- 0.422 RESID 69 (A): 1.184 -0.034 ----- 0.375 -0.252 0.420 RESID 70 (F): -0.336 -0.075 ----- 0.776 0.812 0.349 RESID 71 (A): 0.312 -0.376 ----- 0.232 1.793 1.152 RESID 72 (S): -3.821 -0.152 ----- 0.242 -0.375 1.001 RESID 73 (S): -0.496 0.007 ----- 0.997 -0.146 -0.478 RESID 74 (V): 2.218 -0.033 ----- 1.078 0.904 0.647 RESID 75 (A): -1.139 -0.077 ----- 0.279 -0.176 0.681 RESID 76 (Q): 0.281 0.434 ----- -0.874 ----- 1.734 RESID 77 (I): ----- -0.012 ----- -0.562 0.564 -0.929 RESID 78 (A): 1.505 -0.699 ----- 0.804 -0.272 0.647 RESID 79 (A): -5.041 0.188 ----- -1.021 0.969 -0.673 RESID 80 (S): 0.672 0.010 ----- 0.886 0.761 -0.516 RESID 81 (Q): -0.705 0.292 ----- -1.467 0.494 -0.179 RESID 82 (G): 1.518 ----- ----- 0.513 ----- -0.117 RESID 83 (G): -0.040 ----- ----- 0.807 ----- 0.233 RESID 84 (D): 1.878 -0.016 ----- 0.033 0.077 0.066 RESID 85 (L): 4.005 -0.270 ----- 0.312 -0.491 0.332 RESID 86 (G): 4.735 ----- ----- 0.648 ----- 0.386 RESID 87 (V): 0.621 -0.180 ----- 0.904 0.411 -0.048 RESID 88 (T): 0.265 -0.217 ----- -0.722 0.539 0.381 RESID 89 (T): -0.196 0.222 ----- 0.681 ----- 0.759 RESID 90 (N): 0.171 -0.098 ----- 0.565 0.020 -0.103 RESID 91 (A): -1.359 0.231 ----- 0.238 -0.266 -0.396 RESID 92 (I): -0.831 0.175 ----- -0.290 ----- -0.497 RESID 93 (A): -0.983 0.036 ----- 0.339 -0.000 -0.122 RESID 94 (D): 2.493 0.068 ----- 0.490 -0.085 0.403 RESID 95 (A): 1.931 0.280 ----- 0.312 0.160 0.632 RESID 96 (L): 0.486 0.039 ----- -0.162 1.291 0.778 RESID 97 (T): 0.625 0.482 ----- 0.737 0.075 -0.276 RESID 98 (S): -1.674 -0.000 ----- 0.348 -0.012 -0.347 RESID 99 (A): -1.270 0.361 ----- 0.586 0.558 0.445 RESID 100 (F): -1.303 -0.009 ----- 1.921 0.655 0.220 RESID 101 (Y): 4.915 -0.381 ----- 2.531 0.089 1.491 RESID 102 (Q): -1.871 -0.238 ----- -0.194 0.138 0.132 RESID 103 (T): -1.680 -0.094 ----- -1.797 -0.354 -0.784 RESID 104 (T): -3.141 -0.151 ----- -1.038 -1.035 0.307 RESID 105 (G): -0.836 ----- ----- 0.098 ----- -0.188 RESID 106 (V): 1.407 -0.290 ----- 1.530 -0.003 -0.287 RESID 107 (V): 8.291 -0.140 ----- 0.821 4.675 0.394 RESID 108 (N): ----- ----- ----- 0.641 -0.208 ----- RESID 109 (S): -0.157 -0.091 ----- -0.338 -1.233 -0.111 RESID 110 (R): 2.647 -0.096 ----- 0.032 -0.729 0.179 RESID 111 (F): 0.952 -0.223 ----- 0.062 -0.306 -0.088 RESID 112 (I): -2.761 -0.005 ----- -0.087 0.053 -1.703 RESID 113 (S): 0.638 -0.104 ----- 0.186 -0.019 0.388 RESID 114 (E): 1.609 -0.066 ----- 0.601 -0.269 0.856 RESID 115 (I): -0.460 0.014 ----- -0.390 -1.267 0.267 RESID 116 (R): -0.987 -0.136 ----- 0.852 0.082 -0.499 RESID 117 (S): 0.072 -0.092 ----- 0.220 -0.205 0.307 RESID 118 (L): 0.759 -0.113 ----- 0.342 0.669 0.924 RESID 119 (I): 0.439 -0.435 ----- 0.842 0.541 -0.046 RESID 120 (G): -3.357 ----- ----- 0.259 ----- 0.458 RESID 121 (M): -0.575 0.049 ----- 0.454 0.655 0.417 RESID 122 (F): 1.943 0.277 ----- -1.794 0.120 0.699 RESID 123 (A): 1.730 0.159 ----- -0.410 0.747 0.700 RESID 124 (Q): 0.455 0.102 ----- -0.559 0.939 -0.019 RESID 125 (A): 0.460 0.170 ----- -1.566 0.980 0.361 RESID 126 (S): -0.752 0.203 ----- -1.813 1.293 0.161 RESID 127 (A): 0.770 0.119 ----- -1.186 0.832 0.273 RESID 128 (N): 1.723 0.146 ----- -1.353 1.367 0.317 RESID 129 (D): 1.848 0.066 ----- -1.452 0.362 0.521 RESID 130 (V): 0.493 -0.021 ----- -0.842 -0.339 0.324 RESID 131 (Y): 9.960 -0.108 ----- 1.723 -0.663 0.667 RESID 132 (A): 2.152 -0.072 ----- 0.462 0.556 -0.433 RESID 133 (S): -4.993 -0.247 ----- 1.163 -0.404 0.084 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 124 Average Difference: -0.448 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 133 Average Difference: 0.021 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 129 Average Difference: -0.209 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 110 Average Difference: -0.185 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 127 Average Difference: -0.172 +/- 0.544 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 108.337 -0.187 RESID 3 (G): CA 45.500 45.500 44.744 0.756 RESID 3 (G): H 8.270 8.270 8.309 -0.039 RESID 4 (Q): N 119.700 119.700 119.363 0.337 RESID 4 (Q): HA 4.210 4.210 4.321 -0.111 RESID 4 (Q): CA 55.900 55.900 55.052 0.848 RESID 4 (Q): CB 29.490 29.490 29.831 -0.341 RESID 4 (Q): H 8.140 8.140 8.386 -0.246 RESID 5 (A): N 124.130 124.130 124.518 -0.388 RESID 5 (A): HA 4.170 4.170 3.910 0.260 RESID 5 (A): CA 52.880 52.880 52.452 0.428 RESID 5 (A): CB 19.220 19.220 17.717 1.503 RESID 5 (A): H 8.180 8.180 8.455 -0.275 RESID 6 (N): N 118.550 118.550 117.075 1.475 RESID 6 (N): HA 4.500 4.500 4.377 0.123 RESID 6 (N): CA 52.600 52.600 54.786 -2.186 RESID 6 (N): CB 37.980 37.980 38.994 -1.014 RESID 6 (N): H 8.340 8.340 8.362 -0.022 RESID 7 (T): N 115.300 115.300 111.809 3.491 RESID 7 (T): HA 4.580 4.580 4.445 0.135 RESID 7 (T): CA 56.790 56.790 58.096 -1.306 RESID 7 (T): CB 69.250 69.250 69.464 -0.214 RESID 7 (T): H 7.480 7.480 7.071 0.409 RESID 8 (P): HA 3.830 3.830 4.210 -0.380 RESID 9 (W): N 113.180 113.180 115.744 -2.564 RESID 9 (W): HA 4.810 4.810 4.542 0.268 RESID 9 (W): CA 52.900 52.900 56.823 -3.923 RESID 9 (W): CB 28.760 28.760 28.081 0.679 RESID 9 (W): H 7.190 7.190 6.840 0.350 RESID 10 (S): N 110.440 110.440 113.674 -3.234 RESID 10 (S): HA 4.710 4.710 4.415 0.295 RESID 10 (S): CA 59.760 59.760 58.770 0.990 RESID 10 (S): CB 63.220 63.220 64.074 -0.854 RESID 10 (S): H 7.200 7.200 7.063 0.137 RESID 11 (S): N 112.000 112.000 116.418 -4.418 RESID 11 (S): HA 4.520 4.520 4.613 -0.093 RESID 11 (S): CA 56.930 56.930 57.284 -0.354 RESID 11 (S): CB 65.850 65.850 66.224 -0.374 RESID 11 (S): H 7.460 7.460 7.369 0.091 RESID 12 (K): N 120.310 120.310 124.802 -4.492 RESID 12 (K): HA 3.940 3.940 4.116 -0.176 RESID 12 (K): CA 60.630 60.630 60.457 0.173 RESID 12 (K): CB 32.100 32.100 32.200 -0.100 RESID 12 (K): H 7.990 7.990 8.670 -0.680 RESID 13 (A): N 119.830 119.830 121.260 -1.430 RESID 13 (A): HA 4.160 4.160 4.009 0.151 RESID 13 (A): CA 55.080 55.080 55.392 -0.312 RESID 13 (A): CB 18.150 18.150 18.351 -0.201 RESID 13 (A): H 8.360 8.360 8.282 0.078 RESID 14 (N): N 119.060 119.060 117.445 1.615 RESID 14 (N): HA 4.360 4.360 4.471 -0.111 RESID 14 (N): CA 56.140 56.140 55.234 0.906 RESID 14 (N): CB 38.290 38.290 37.607 0.683 RESID 14 (N): H 7.960 7.960 8.063 -0.103 RESID 15 (A): N 125.510 125.510 123.591 1.919 RESID 15 (A): HA 4.340 4.340 3.870 0.470 RESID 15 (A): CA 55.870 55.870 55.198 0.672 RESID 15 (A): CB 19.550 19.550 18.424 1.126 RESID 15 (A): H 8.440 8.440 8.150 0.290 RESID 16 (D): N 118.080 118.080 119.487 -1.407 RESID 16 (D): HA 4.360 4.360 4.225 0.135 RESID 16 (D): CA 57.350 57.350 57.064 0.286 RESID 16 (D): CB 42.310 42.310 40.557 1.753 RESID 16 (D): H 8.390 8.390 8.241 0.149 RESID 17 (A): N 120.350 120.350 120.992 -0.642 RESID 17 (A): HA 4.110 4.110 3.943 0.167 RESID 17 (A): CA 55.100 55.100 55.173 -0.073 RESID 17 (A): CB 18.280 18.280 18.404 -0.124 RESID 17 (A): H 7.650 7.650 7.433 0.217 RESID 18 (F): N 121.310 121.310 120.156 1.154 RESID 18 (F): HA 3.770 3.770 4.278 -0.508 RESID 18 (F): CA 62.180 62.180 60.279 1.901 RESID 18 (F): CB 39.620 39.620 39.223 0.397 RESID 18 (F): H 8.650 8.650 7.774 0.876 RESID 19 (I): N 119.770 119.770 119.389 0.381 RESID 19 (I): HA 3.460 3.460 2.909 0.551 RESID 19 (I): CA 65.010 65.010 64.863 0.147 RESID 19 (I): CB 37.210 37.210 37.313 -0.103 RESID 19 (I): H 8.920 8.920 8.329 0.592 RESID 20 (N): N 116.910 116.910 119.416 -2.506 RESID 20 (N): HA 4.370 4.370 4.512 -0.142 RESID 20 (N): CA 57.100 57.100 55.979 1.121 RESID 20 (N): CB 38.330 38.330 38.231 0.099 RESID 20 (N): H 8.440 8.440 8.411 0.029 RESID 21 (S): N 117.000 117.000 116.130 0.870 RESID 21 (S): HA 4.120 4.120 4.133 -0.013 RESID 21 (S): CA 62.690 62.690 61.305 1.385 RESID 21 (S): CB 62.800 62.800 63.016 -0.216 RESID 21 (S): H 8.130 8.130 8.294 -0.164 RESID 22 (F): N 124.180 124.180 123.074 1.106 RESID 22 (F): HA 3.970 3.970 4.441 -0.471 RESID 22 (F): CA 60.920 60.920 60.759 0.161 RESID 22 (F): CB 38.380 38.380 39.141 -0.761 RESID 22 (F): H 8.530 8.530 7.638 0.892 RESID 23 (I): N 120.160 120.160 119.945 0.215 RESID 23 (I): HA 3.030 3.030 3.574 -0.544 RESID 23 (I): CA 64.560 64.560 65.370 -0.810 RESID 23 (I): CB 37.200 37.200 37.589 -0.389 RESID 23 (I): H 8.600 8.600 7.527 1.073 RESID 24 (S): N 114.900 114.900 115.683 -0.783 RESID 24 (S): HA 4.050 4.050 4.160 -0.110 RESID 24 (S): CA 61.790 61.790 61.734 0.056 RESID 24 (S): CB 62.840 62.840 62.673 0.167 RESID 24 (S): H 7.890 7.890 7.858 0.032 RESID 25 (A): N 123.190 123.190 123.140 0.050 RESID 25 (A): HA 4.080 4.080 4.094 -0.014 RESID 25 (A): CA 55.170 55.170 54.519 0.651 RESID 25 (A): CB 18.210 18.210 18.283 -0.073 RESID 25 (A): H 8.100 8.100 7.826 0.274 RESID 26 (A): N 122.040 122.040 122.048 -0.008 RESID 26 (A): HA 4.100 4.100 4.242 -0.142 RESID 26 (A): CA 55.550 55.550 54.288 1.262 RESID 26 (A): CB 16.390 16.390 18.434 -2.044 RESID 26 (A): H 8.850 8.850 8.002 0.848 RESID 27 (S): N 116.720 116.720 113.615 3.105 RESID 27 (S): HA 4.160 4.160 4.276 -0.116 RESID 27 (S): CA 62.110 62.110 61.155 0.955 RESID 27 (S): CB 62.930 62.930 63.358 -0.428 RESID 27 (S): H 8.550 8.550 8.392 0.158 RESID 28 (N): N 117.810 117.810 117.238 0.572 RESID 28 (N): HA 4.590 4.590 4.846 -0.256 RESID 28 (N): CA 54.810 54.810 53.265 1.545 RESID 28 (N): CB 39.030 39.030 39.228 -0.198 RESID 28 (N): H 7.680 7.680 7.547 0.133 RESID 29 (T): N 109.080 109.080 116.124 -7.044 RESID 29 (T): HA 4.170 4.170 4.402 -0.232 RESID 29 (T): CA 64.530 64.530 63.973 0.557 RESID 29 (T): CB 71.260 71.260 69.405 1.855 RESID 29 (T): H 7.570 7.570 7.755 -0.185 RESID 30 (G): N 108.750 108.750 109.120 -0.370 RESID 30 (G): CA 46.210 46.210 45.391 0.820 RESID 30 (G): H 7.550 7.550 7.982 -0.432 RESID 31 (S): N 114.870 114.870 114.852 0.018 RESID 31 (S): HA 4.120 4.120 4.435 -0.315 RESID 31 (S): CA 59.750 59.750 57.867 1.883 RESID 31 (S): CB 64.020 64.020 63.756 0.264 RESID 31 (S): H 7.820 7.820 7.598 0.222 RESID 32 (F): N 117.840 117.840 121.327 -3.487 RESID 32 (F): HA 4.860 4.860 4.283 0.577 RESID 32 (F): CA 56.460 56.460 58.235 -1.775 RESID 32 (F): CB 41.230 41.230 38.090 3.140 RESID 32 (F): H 8.140 8.140 8.073 0.067 RESID 33 (S): N 120.050 120.050 117.544 2.506 RESID 33 (S): HA 4.470 4.470 4.380 0.090 RESID 33 (S): CA 56.880 56.880 58.822 -1.942 RESID 33 (S): CB 65.740 65.740 64.190 1.550 RESID 33 (S): H 9.410 9.410 8.246 1.164 RESID 34 (Q): N 121.440 121.440 121.559 -0.119 RESID 34 (Q): HA 3.980 3.980 3.972 0.008 RESID 34 (Q): CA 59.610 59.610 60.406 -0.796 RESID 34 (Q): CB 28.160 28.160 28.570 -0.410 RESID 34 (Q): H 9.000 9.000 9.050 -0.050 RESID 35 (D): N 118.150 118.150 116.574 1.576 RESID 35 (D): HA 4.370 4.370 4.374 -0.004 RESID 35 (D): CA 57.470 57.470 57.314 0.156 RESID 35 (D): CB 41.150 41.150 39.837 1.313 RESID 35 (D): H 8.390 8.390 8.664 -0.274 RESID 36 (Q): N 118.280 118.280 118.172 0.108 RESID 36 (Q): HA 3.990 3.990 4.243 -0.253 RESID 36 (Q): CA 59.370 59.370 57.680 1.690 RESID 36 (Q): CB 29.930 29.930 28.720 1.210 RESID 36 (Q): H 7.690 7.690 7.841 -0.151 RESID 37 (M): N 117.430 117.430 119.497 -2.067 RESID 37 (M): HA 4.260 4.260 3.959 0.301 RESID 37 (M): CA 56.600 56.600 59.392 -2.792 RESID 37 (M): CB 29.410 29.410 32.505 -3.095 RESID 37 (M): H 8.320 8.320 8.459 -0.139 RESID 38 (E): N 122.270 122.270 119.692 2.578 RESID 38 (E): HA 3.990 3.990 3.950 0.040 RESID 38 (E): CA 59.610 59.610 59.617 -0.007 RESID 38 (E): CB 29.090 29.090 29.321 -0.231 RESID 38 (E): H 8.480 8.480 8.462 0.018 RESID 39 (N): N 119.510 119.510 117.903 1.607 RESID 39 (N): HA 4.480 4.480 4.419 0.061 RESID 39 (N): CA 56.050 56.050 55.959 0.090 RESID 39 (N): CB 37.780 37.780 37.782 -0.002 RESID 39 (N): H 7.910 7.910 7.725 0.185 RESID 40 (M): N 121.400 121.400 116.637 4.763 RESID 40 (M): HA 3.810 3.810 4.189 -0.379 RESID 40 (M): CA 59.960 59.960 57.835 2.125 RESID 40 (M): CB 34.010 34.010 31.111 2.899 RESID 40 (M): H 8.570 8.570 7.367 1.203 RESID 41 (S): N 115.230 115.230 113.913 1.317 RESID 41 (S): CA 61.850 61.850 60.178 1.672 RESID 41 (S): H 7.970 7.970 7.769 0.201 RESID 42 (L): N 123.360 123.360 119.726 3.634 RESID 42 (L): HA 3.710 3.710 4.365 -0.655 RESID 42 (L): CA 58.180 58.180 55.842 2.338 RESID 42 (L): H 8.160 8.160 7.627 0.533 RESID 43 (I): N 120.360 120.360 115.976 4.384 RESID 43 (I): HA 4.170 4.170 4.255 -0.085 RESID 43 (I): CA 56.880 56.880 59.694 -2.814 RESID 43 (I): CB 42.050 42.050 40.251 1.799 RESID 43 (I): H 7.890 7.890 7.623 0.267 RESID 44 (G): N 108.000 108.000 110.929 -2.929 RESID 44 (G): CA 48.330 48.330 47.546 0.784 RESID 44 (G): H 8.620 8.620 8.862 -0.242 RESID 45 (N): N 119.280 119.280 121.888 -2.608 RESID 45 (N): HA 4.410 4.410 4.500 -0.090 RESID 45 (N): CA 56.450 56.450 55.543 0.907 RESID 45 (N): CB 37.470 37.470 38.082 -0.612 RESID 45 (N): H 8.220 8.220 8.517 -0.297 RESID 46 (T): N 117.950 117.950 116.979 0.971 RESID 46 (T): HA 4.350 4.350 4.062 0.288 RESID 46 (T): CA 62.540 62.540 65.695 -3.155 RESID 46 (T): CB 69.950 69.950 68.380 1.570 RESID 46 (T): H 8.030 8.030 7.640 0.390 RESID 47 (L): N 122.190 122.190 120.944 1.246 RESID 47 (L): CA 62.620 62.620 57.275 5.346 RESID 47 (L): CB 41.990 41.990 41.358 0.633 RESID 47 (L): H 7.910 7.910 7.778 0.132 RESID 48 (M): N 124.700 124.700 118.351 6.349 RESID 48 (M): HA 4.120 4.120 4.049 0.071 RESID 48 (M): CA 59.230 59.230 58.647 0.583 RESID 48 (M): H 8.250 8.250 7.727 0.523 RESID 49 (A): HA 4.170 4.170 4.056 0.114 RESID 49 (A): CA 52.590 52.590 54.830 -2.240 RESID 49 (A): CB 19.440 19.440 17.849 1.591 RESID 49 (A): H 7.580 7.580 7.811 -0.231 RESID 50 (A): N 123.320 123.320 120.831 2.489 RESID 50 (A): HA 4.140 4.140 4.258 -0.118 RESID 50 (A): CA 54.850 54.850 54.736 0.114 RESID 50 (A): CB 18.140 18.140 18.204 -0.064 RESID 50 (A): H 7.860 7.860 7.582 0.278 RESID 51 (M): N 119.320 119.320 117.761 1.559 RESID 51 (M): CA 59.580 59.580 57.040 2.540 RESID 51 (M): CB 29.030 29.030 31.095 -2.065 RESID 51 (M): H 8.390 8.390 7.906 0.484 RESID 52 (D): N 119.990 119.990 119.434 0.556 RESID 52 (D): HA 4.460 4.460 4.561 -0.101 RESID 52 (D): CA 56.660 56.660 56.172 0.488 RESID 52 (D): CB 40.860 40.860 39.885 0.975 RESID 52 (D): H 7.860 7.860 8.014 -0.154 RESID 53 (N): N 117.480 117.480 119.043 -1.563 RESID 53 (N): HA 4.620 4.620 4.574 0.046 RESID 53 (N): CA 54.400 54.400 55.038 -0.638 RESID 53 (N): CB 39.160 39.160 38.268 0.892 RESID 53 (N): H 7.850 7.850 8.577 -0.727 RESID 54 (M): N 118.520 118.520 113.359 5.161 RESID 54 (M): HA 4.250 4.250 4.419 -0.169 RESID 54 (M): CA 57.250 57.250 56.959 0.291 RESID 54 (M): CB 33.180 33.180 32.531 0.650 RESID 54 (M): H 7.780 7.780 7.413 0.367 RESID 55 (G): N 107.550 107.550 107.050 0.500 RESID 55 (G): CA 46.270 46.270 45.673 0.597 RESID 55 (G): H 7.980 7.980 7.794 0.186 RESID 56 (G): N 107.940 107.940 106.518 1.422 RESID 56 (G): CA 45.440 45.440 44.749 0.691 RESID 56 (G): H 8.380 8.380 8.505 -0.125 RESID 57 (R): N 121.290 121.290 121.035 0.255 RESID 57 (R): HA 4.420 4.420 4.700 -0.280 RESID 57 (R): CA 55.310 55.310 55.073 0.237 RESID 57 (R): CB 30.330 30.330 31.162 -0.832 RESID 57 (R): H 7.820 7.820 7.597 0.223 RESID 58 (I): N 124.370 124.370 124.575 -0.205 RESID 58 (I): HA 3.980 3.980 4.409 -0.429 RESID 58 (I): CA 62.090 62.090 59.949 2.141 RESID 58 (I): CB 37.880 37.880 39.342 -1.462 RESID 58 (I): H 8.340 8.340 8.628 -0.288 RESID 59 (T): N 116.580 116.580 116.600 -0.020 RESID 59 (T): HA 4.770 4.770 4.875 -0.105 RESID 59 (T): CA 58.630 58.630 58.840 -0.210 RESID 59 (T): CB 69.270 69.270 70.303 -1.033 RESID 59 (T): H 6.790 6.790 7.806 -1.016 RESID 61 (S): HA 4.290 4.290 4.435 -0.145 RESID 61 (S): CA 61.130 61.130 60.664 0.466 RESID 62 (K): N 124.450 124.450 121.746 2.704 RESID 62 (K): CA 59.700 59.700 59.181 0.519 RESID 62 (K): H 7.580 7.580 7.762 -0.182 RESID 63 (L): N 118.100 118.100 120.786 -2.686 RESID 63 (L): HA 3.920 3.920 4.084 -0.164 RESID 63 (L): CA 58.270 58.270 58.571 -0.301 RESID 63 (L): CB 41.220 41.220 41.870 -0.650 RESID 63 (L): H 7.830 7.830 8.577 -0.747 RESID 64 (Q): N 116.980 116.980 118.471 -1.491 RESID 64 (Q): HA 4.070 4.070 3.936 0.134 RESID 64 (Q): CA 58.850 58.850 59.367 -0.517 RESID 64 (Q): CB 28.710 28.710 28.371 0.339 RESID 64 (Q): H 7.840 7.840 8.367 -0.527 RESID 65 (A): N 121.530 121.530 121.242 0.288 RESID 65 (A): HA 4.040 4.040 4.156 -0.116 RESID 65 (A): CA 55.270 55.270 54.558 0.712 RESID 65 (A): CB 17.700 17.700 18.558 -0.858 RESID 65 (A): H 7.510 7.510 7.458 0.052 RESID 66 (L): HA 3.600 3.600 4.060 -0.460 RESID 66 (L): CA 58.030 58.030 57.552 0.478 RESID 66 (L): CB 39.950 39.950 42.111 -2.161 RESID 66 (L): H 7.660 7.660 7.621 0.039 RESID 67 (D): N 119.370 119.370 119.973 -0.603 RESID 67 (D): HA 4.410 4.410 4.326 0.084 RESID 67 (D): CA 58.340 58.340 57.329 1.011 RESID 67 (D): CB 40.740 40.740 40.629 0.111 RESID 67 (D): H 8.470 8.470 8.934 -0.464 RESID 68 (M): N 116.880 116.880 117.478 -0.598 RESID 68 (M): HA 3.780 3.780 4.205 -0.425 RESID 68 (M): CA 57.890 57.890 59.285 -1.395 RESID 68 (M): H 7.980 7.980 7.588 0.392 RESID 69 (A): N 125.040 125.040 123.405 1.635 RESID 69 (A): HA 4.080 4.080 4.105 -0.025 RESID 69 (A): CA 55.240 55.240 55.049 0.191 RESID 69 (A): CB 17.630 17.630 17.815 -0.185 RESID 69 (A): H 8.300 8.300 8.071 0.229 RESID 70 (F): N 118.720 118.720 120.454 -1.734 RESID 70 (F): HA 3.930 3.930 4.095 -0.165 RESID 70 (F): CA 62.040 62.040 60.988 1.052 RESID 70 (F): CB 39.820 39.820 38.932 0.888 RESID 70 (F): H 8.490 8.490 8.054 0.436 RESID 71 (A): N 119.680 119.680 120.713 -1.033 RESID 71 (A): HA 3.590 3.590 3.778 -0.188 RESID 71 (A): CA 55.520 55.520 55.041 0.479 RESID 71 (A): CB 19.660 19.660 18.188 1.472 RESID 71 (A): H 8.970 8.970 7.912 1.058 RESID 72 (S): N 110.850 110.850 113.914 -3.064 RESID 72 (S): HA 4.050 4.050 4.286 -0.236 RESID 72 (S): CA 62.460 62.460 61.552 0.908 RESID 72 (S): CB 62.430 62.430 63.168 -0.738 RESID 72 (S): H 8.560 8.560 8.164 0.396 RESID 73 (S): N 117.780 117.780 117.589 0.191 RESID 73 (S): HA 4.100 4.100 4.190 -0.090 RESID 73 (S): CA 62.770 62.770 60.973 1.797 RESID 73 (S): CB 62.980 62.980 63.405 -0.425 RESID 73 (S): H 7.390 7.390 8.380 -0.990 RESID 74 (V): N 120.390 120.390 120.269 0.121 RESID 74 (V): HA 3.380 3.380 3.706 -0.326 RESID 74 (V): CA 66.800 66.800 63.755 3.045 RESID 74 (V): CB 31.120 31.120 29.778 1.342 RESID 74 (V): H 7.980 7.980 7.511 0.469 RESID 75 (A): N 121.420 121.420 122.260 -0.840 RESID 75 (A): HA 3.850 3.850 3.997 -0.147 RESID 75 (A): CA 55.330 55.330 55.184 0.146 RESID 75 (A): CB 17.980 17.980 18.266 -0.286 RESID 75 (A): H 8.380 8.380 7.761 0.619 RESID 76 (Q): N 118.530 118.530 118.442 0.088 RESID 76 (Q): HA 4.080 4.080 3.595 0.485 RESID 76 (Q): CA 57.910 57.910 58.625 -0.715 RESID 76 (Q): H 8.890 8.890 7.178 1.712 RESID 77 (I): HA 3.650 3.650 3.536 0.114 RESID 77 (I): CA 64.500 64.500 65.234 -0.734 RESID 77 (I): CB 38.410 38.410 37.689 0.721 RESID 77 (I): H 7.330 7.330 7.792 -0.462 RESID 78 (A): N 122.510 122.510 121.149 1.361 RESID 78 (A): HA 3.930 3.930 4.388 -0.458 RESID 78 (A): CA 55.190 55.190 54.540 0.650 RESID 78 (A): CB 18.680 18.680 18.737 -0.057 RESID 78 (A): H 8.530 8.530 7.747 0.783 RESID 79 (A): N 116.840 116.840 121.403 -4.563 RESID 79 (A): HA 4.240 4.240 4.035 0.205 RESID 79 (A): CA 53.550 53.550 54.578 -1.028 RESID 79 (A): CB 19.380 19.380 18.255 1.125 RESID 79 (A): H 8.040 8.040 8.631 -0.591 RESID 80 (S): N 113.080 113.080 113.235 -0.155 RESID 80 (S): HA 4.210 4.210 4.307 -0.097 RESID 80 (S): CA 60.780 60.780 60.183 0.597 RESID 80 (S): CB 63.880 63.880 62.854 1.026 RESID 80 (S): H 7.650 7.650 8.333 -0.683 RESID 81 (Q): N 119.980 119.980 120.102 -0.122 RESID 81 (Q): HA 4.360 4.360 4.094 0.266 RESID 81 (Q): CA 56.080 56.080 57.981 -1.901 RESID 81 (Q): CB 29.520 29.520 28.905 0.615 RESID 81 (Q): H 7.730 7.730 7.946 -0.216 RESID 82 (G): N 107.940 107.940 105.578 2.362 RESID 82 (G): CA 45.470 45.470 44.862 0.608 RESID 82 (G): H 7.970 7.970 8.185 -0.215 RESID 83 (G): N 108.530 108.530 107.980 0.550 RESID 83 (G): CA 45.040 45.040 44.260 0.780 RESID 83 (G): H 8.220 8.220 7.930 0.290 RESID 84 (D): N 121.660 121.660 121.035 0.625 RESID 84 (D): HA 4.570 4.570 4.518 0.052 RESID 84 (D): CA 54.090 54.090 53.761 0.329 RESID 84 (D): CB 41.620 41.620 40.617 1.003 RESID 84 (D): H 8.350 8.350 8.292 0.058 RESID 85 (L): N 128.240 128.240 129.235 -0.995 RESID 85 (L): HA 4.150 4.150 4.167 -0.017 RESID 85 (L): CA 56.950 56.950 55.992 0.958 RESID 85 (L): CB 42.000 42.000 42.083 -0.083 RESID 85 (L): H 8.730 8.730 8.210 0.520 RESID 86 (G): N 111.510 111.510 106.528 4.982 RESID 86 (G): CA 47.670 47.670 46.928 0.742 RESID 86 (G): H 8.690 8.690 8.211 0.479 RESID 87 (V): N 123.050 123.050 122.333 0.717 RESID 87 (V): HA 3.700 3.700 3.776 -0.076 RESID 87 (V): CA 66.180 66.180 65.314 0.866 RESID 87 (V): CB 32.020 32.020 32.056 -0.036 RESID 87 (V): H 7.820 7.820 7.777 0.043 RESID 88 (T): N 116.520 116.520 116.028 0.492 RESID 88 (T): HA 3.680 3.680 3.792 -0.112 RESID 88 (T): CA 66.570 66.570 67.724 -1.154 RESID 88 (T): CB 68.640 68.640 68.138 0.502 RESID 88 (T): H 8.090 8.090 7.745 0.345 RESID 89 (T): N 117.190 117.190 116.866 0.324 RESID 89 (T): HA 4.210 4.210 3.986 0.224 RESID 89 (T): CA 68.070 68.070 67.137 0.933 RESID 89 (T): H 8.520 8.520 7.647 0.873 RESID 90 (N): N 120.410 120.410 120.654 -0.244 RESID 90 (N): HA 4.420 4.420 4.540 -0.120 RESID 90 (N): CA 56.150 56.150 55.599 0.551 RESID 90 (N): CB 37.880 37.880 37.766 0.114 RESID 90 (N): H 7.810 7.810 7.968 -0.158 RESID 91 (A): N 123.150 123.150 124.148 -0.998 RESID 91 (A): HA 4.320 4.320 4.112 0.208 RESID 91 (A): CA 55.500 55.500 55.233 0.267 RESID 91 (A): CB 18.450 18.450 18.657 -0.207 RESID 91 (A): H 8.070 8.070 8.301 -0.231 RESID 92 (I): N 117.980 117.980 118.785 -0.805 RESID 92 (I): HA 3.940 3.940 3.712 0.228 RESID 92 (I): CA 63.520 63.520 65.346 -1.826 RESID 92 (I): H 8.260 8.260 8.792 -0.532 RESID 93 (A): N 122.650 122.650 123.243 -0.593 RESID 93 (A): HA 4.070 4.070 4.080 -0.010 RESID 93 (A): CA 56.080 56.080 55.762 0.318 RESID 93 (A): CB 18.240 18.240 18.076 0.164 RESID 93 (A): H 8.390 8.390 8.641 -0.251 RESID 94 (D): N 122.060 122.060 119.679 2.381 RESID 94 (D): HA 4.400 4.400 4.339 0.061 RESID 94 (D): CA 57.790 57.790 57.450 0.341 RESID 94 (D): CB 40.140 40.140 40.252 -0.112 RESID 94 (D): H 8.840 8.840 8.369 0.471 RESID 95 (A): N 124.380 124.380 122.704 1.676 RESID 95 (A): HA 4.120 4.120 4.061 0.059 RESID 95 (A): CA 55.220 55.220 54.507 0.714 RESID 95 (A): CB 18.060 18.060 18.206 -0.146 RESID 95 (A): H 8.410 8.410 7.506 0.904 RESID 96 (L): N 118.530 118.530 119.925 -1.395 RESID 96 (L): HA 4.040 4.040 4.412 -0.372 RESID 96 (L): CA 58.020 58.020 58.137 -0.117 RESID 96 (L): CB 43.390 43.390 41.376 2.014 RESID 96 (L): H 8.870 8.870 8.319 0.551 RESID 97 (T): N 117.790 117.790 116.415 1.375 RESID 97 (T): HA 4.540 4.540 4.053 0.487 RESID 97 (T): CA 68.730 68.730 68.203 0.528 RESID 97 (T): CB 68.650 68.650 69.004 -0.353 RESID 97 (T): H 8.450 8.450 9.004 -0.554 RESID 98 (S): N 115.210 115.210 117.279 -2.069 RESID 98 (S): HA 4.240 4.240 4.167 0.073 RESID 98 (S): CA 61.890 61.890 61.404 0.486 RESID 98 (S): CB 63.040 63.040 63.126 -0.086 RESID 98 (S): H 7.900 7.900 8.119 -0.219 RESID 99 (A): N 123.150 123.150 125.003 -1.853 RESID 99 (A): HA 4.330 4.330 4.042 0.288 RESID 99 (A): CA 55.330 55.330 54.989 0.341 RESID 99 (A): CB 18.180 18.180 18.372 -0.192 RESID 99 (A): H 8.050 8.050 7.881 0.169 RESID 100 (F): N 118.170 118.170 119.214 -1.044 RESID 100 (F): HA 4.210 4.210 4.031 0.179 RESID 100 (F): CA 64.110 64.110 61.393 2.717 RESID 100 (F): CB 39.180 39.180 38.327 0.854 RESID 100 (F): H 8.630 8.630 8.056 0.574 RESID 101 (Y): N 120.660 120.660 115.772 4.888 RESID 101 (Y): HA 3.980 3.980 4.365 -0.385 RESID 101 (Y): CA 62.380 62.380 59.282 3.098 RESID 101 (Y): CB 37.680 37.680 37.297 0.383 RESID 101 (Y): H 8.530 8.530 7.011 1.519 RESID 102 (Q): N 114.920 114.920 116.624 -1.704 RESID 102 (Q): HA 4.070 4.070 4.238 -0.168 RESID 102 (Q): CA 57.860 57.860 58.011 -0.151 RESID 102 (Q): CB 29.720 29.720 29.574 0.146 RESID 102 (Q): H 8.340 8.340 8.245 0.095 RESID 103 (T): N 108.790 108.790 110.217 -1.427 RESID 103 (T): HA 4.380 4.380 4.474 -0.094 RESID 103 (T): CA 62.550 62.550 63.828 -1.278 RESID 103 (T): CB 70.160 70.160 70.723 -0.563 RESID 103 (T): H 7.530 7.530 8.117 -0.587 RESID 104 (T): N 112.180 112.180 114.524 -2.344 RESID 104 (T): HA 4.430 4.430 4.562 -0.132 RESID 104 (T): CA 62.230 62.230 62.102 0.127 RESID 104 (T): CB 70.560 70.560 71.360 -0.800 RESID 104 (T): H 8.550 8.550 8.156 0.394 RESID 105 (G): N 109.480 109.480 111.350 -1.870 RESID 105 (G): CA 45.500 45.500 45.025 0.475 RESID 105 (G): H 8.330 8.330 8.482 -0.152 RESID 106 (V): N 119.710 119.710 118.479 1.231 RESID 106 (V): HA 4.170 4.170 4.196 -0.026 RESID 106 (V): CA 60.880 60.880 60.241 0.639 RESID 106 (V): CB 35.010 35.010 33.775 1.235 RESID 106 (V): H 7.690 7.690 7.670 0.020 RESID 107 (V): N 125.410 125.410 117.770 7.640 RESID 107 (V): HA 4.000 4.000 4.017 -0.017 RESID 107 (V): CA 63.410 63.410 62.220 1.190 RESID 107 (V): CB 36.500 36.500 31.669 4.831 RESID 107 (V): H 8.480 8.480 7.984 0.496 RESID 108 (N): CA 56.390 56.390 56.174 0.216 RESID 108 (N): CB 37.720 37.720 38.657 -0.937 RESID 109 (S): N 114.880 114.880 115.597 -0.717 RESID 109 (S): HA 4.060 4.060 4.227 -0.167 RESID 109 (S): CA 61.280 61.280 61.246 0.034 RESID 109 (S): CB 61.880 61.880 62.508 -0.628 RESID 109 (S): H 8.400 8.400 8.559 -0.159 RESID 110 (R): N 124.470 124.470 123.062 1.408 RESID 110 (R): HA 4.040 4.040 4.128 -0.088 RESID 110 (R): CA 59.190 59.190 59.185 0.004 RESID 110 (R): CB 29.410 29.410 30.098 -0.688 RESID 110 (R): H 7.580 7.580 7.459 0.121 RESID 111 (F): N 120.720 120.720 119.398 1.322 RESID 111 (F): HA 4.220 4.220 4.461 -0.241 RESID 111 (F): CA 60.480 60.480 61.091 -0.611 RESID 111 (F): CB 39.500 39.500 39.952 -0.452 RESID 111 (F): H 7.470 7.470 7.654 -0.184 RESID 112 (I): N 116.540 116.540 119.055 -2.515 RESID 112 (I): HA 3.550 3.550 3.643 -0.093 RESID 112 (I): CA 65.640 65.640 65.522 0.118 RESID 112 (I): CB 37.570 37.570 37.590 -0.020 RESID 112 (I): H 7.480 7.480 8.954 -1.474 RESID 113 (S): N 115.790 115.790 114.760 1.030 RESID 113 (S): HA 3.980 3.980 4.101 -0.121 RESID 113 (S): CA 62.450 62.450 62.075 0.375 RESID 113 (S): CB 62.710 62.710 62.798 -0.088 RESID 113 (S): H 8.280 8.280 8.096 0.184 RESID 114 (E): N 122.580 122.580 121.504 1.076 RESID 114 (E): HA 3.980 3.980 3.963 0.017 RESID 114 (E): CA 59.560 59.560 59.136 0.424 RESID 114 (E): CB 29.190 29.190 29.473 -0.283 RESID 114 (E): H 8.330 8.330 7.466 0.864 RESID 115 (I): N 120.010 120.010 120.300 -0.290 RESID 115 (I): HA 3.610 3.610 3.548 0.062 RESID 115 (I): CA 65.060 65.060 65.610 -0.550 RESID 115 (I): CB 36.510 36.510 37.464 -0.954 RESID 115 (I): H 7.810 7.810 7.610 0.200 RESID 116 (R): N 119.620 119.620 120.364 -0.744 RESID 116 (R): HA 3.730 3.730 3.903 -0.173 RESID 116 (R): CA 61.190 61.190 60.399 0.791 RESID 116 (R): CB 30.270 30.270 30.066 0.204 RESID 116 (R): H 8.350 8.350 8.607 -0.257 RESID 117 (S): N 115.200 115.200 114.791 0.409 RESID 117 (S): HA 4.140 4.140 4.249 -0.109 RESID 117 (S): CA 61.720 61.720 61.388 0.332 RESID 117 (S): CB 62.690 62.690 62.882 -0.192 RESID 117 (S): H 7.980 7.980 7.639 0.341 RESID 118 (L): N 123.530 123.530 124.050 -0.520 RESID 118 (L): HA 3.840 3.840 3.865 -0.025 RESID 118 (L): CA 58.050 58.050 58.199 -0.149 RESID 118 (L): CB 42.470 42.470 41.854 0.616 RESID 118 (L): H 8.170 8.170 7.724 0.446 RESID 119 (I): N 119.100 119.100 118.540 0.560 RESID 119 (I): HA 3.510 3.510 3.935 -0.425 RESID 119 (I): CA 66.640 66.640 65.699 0.941 RESID 119 (I): CB 38.010 38.010 37.686 0.324 RESID 119 (I): H 8.380 8.380 8.797 -0.417 RESID 120 (G): N 103.740 103.740 106.995 -3.255 RESID 120 (G): CA 47.380 47.380 46.563 0.817 RESID 120 (G): H 8.170 8.170 7.631 0.539 RESID 121 (M): N 120.940 120.940 122.532 -1.592 RESID 121 (M): HA 4.070 4.070 3.944 0.126 RESID 121 (M): CA 58.730 58.730 58.593 0.137 RESID 121 (M): CB 32.990 32.990 32.321 0.669 RESID 121 (M): H 7.690 7.690 7.732 -0.042 RESID 122 (F): N 119.500 119.500 116.017 3.483 RESID 122 (F): HA 4.390 4.390 4.201 0.189 RESID 122 (F): CA 59.720 59.720 60.804 -1.084 RESID 122 (F): CB 38.260 38.260 37.695 0.565 RESID 122 (F): H 8.470 8.470 7.688 0.782 RESID 123 (A): N 122.250 122.250 120.754 1.496 RESID 123 (A): HA 4.200 4.200 4.017 0.183 RESID 123 (A): CA 54.340 54.340 54.873 -0.533 RESID 123 (A): CB 19.140 19.140 18.225 0.915 RESID 123 (A): H 8.360 8.360 7.743 0.617 RESID 124 (Q): N 117.120 117.120 118.062 -0.942 RESID 124 (Q): HA 4.150 4.150 4.033 0.117 RESID 124 (Q): CA 57.170 57.170 58.293 -1.123 RESID 124 (Q): CB 29.040 29.040 28.649 0.391 RESID 124 (Q): H 7.720 7.720 7.583 0.137 RESID 125 (A): N 122.810 122.810 122.094 0.716 RESID 125 (A): HA 4.210 4.210 4.078 0.132 RESID 125 (A): CA 53.650 53.650 55.021 -1.371 RESID 125 (A): CB 18.960 18.960 18.252 0.708 RESID 125 (A): H 7.890 7.890 7.665 0.225 RESID 126 (S): N 113.750 113.750 114.337 -0.587 RESID 126 (S): HA 4.360 4.360 4.195 0.165 RESID 126 (S): CA 59.090 59.090 60.707 -1.617 RESID 126 (S): CB 63.850 63.850 62.870 0.980 RESID 126 (S): H 7.980 7.980 7.535 0.445 RESID 127 (A): N 124.960 124.960 124.203 0.757 RESID 127 (A): HA 4.240 4.240 4.079 0.161 RESID 127 (A): CA 53.170 53.170 54.444 -1.274 RESID 127 (A): CB 19.010 19.010 18.130 0.880 RESID 127 (A): H 7.960 7.960 7.659 0.301 RESID 128 (N): N 116.910 116.910 114.977 1.933 RESID 128 (N): HA 4.630 4.630 4.556 0.074 RESID 128 (N): CA 53.550 53.550 54.782 -1.232 RESID 128 (N): CB 39.180 39.180 38.003 1.177 RESID 128 (N): H 8.100 8.100 7.669 0.431 RESID 129 (D): N 120.680 120.680 118.245 2.435 RESID 129 (D): HA 4.530 4.530 4.464 0.066 RESID 129 (D): CA 54.700 54.700 56.315 -1.615 RESID 129 (D): CB 41.150 41.150 40.919 0.231 RESID 129 (D): H 8.110 8.110 7.762 0.348 RESID 130 (V): N 119.670 119.670 115.944 3.726 RESID 130 (V): HA 3.870 3.870 3.965 -0.095 RESID 130 (V): CA 63.170 63.170 64.160 -0.990 RESID 130 (V): CB 32.410 32.410 32.322 0.088 RESID 130 (V): H 7.860 7.860 7.563 0.297 RESID 131 (Y): N 122.030 122.030 112.634 9.396 RESID 131 (Y): HA 4.470 4.470 4.613 -0.143 RESID 131 (Y): CA 58.090 58.090 56.344 1.746 RESID 131 (Y): CB 38.450 38.450 39.063 -0.613 RESID 131 (Y): H 8.040 8.040 7.440 0.600 RESID 132 (A): N 124.840 124.840 122.341 2.499 RESID 132 (A): HA 4.220 4.220 4.490 -0.270 RESID 132 (A): CA 52.840 52.840 51.880 0.960 RESID 132 (A): CB 19.240 19.240 19.085 0.155 RESID 132 (A): H 7.920 7.920 8.366 -0.446 RESID 133 (S): N 114.780 114.780 121.006 -6.226 RESID 133 (S): HA 4.340 4.340 4.053 0.287 RESID 133 (S): CA 58.410 58.410 59.964 -1.554 RESID 133 (S): CB 64.040 64.040 63.193 0.847 RESID 133 (S): H 8.100 8.100 8.426 -0.326 N HA C CA CB H RESID 4 (Q): 0.337 -0.111 ----- 0.848 -0.341 -0.246 RESID 5 (A): -0.388 0.260 ----- 0.428 1.503 -0.275 RESID 6 (N): 1.475 0.123 ----- -2.186 -1.014 -0.022 RESID 7 (T): 3.491 0.135 ----- -1.306 -0.214 0.409 RESID 8 (P): ----- -0.380 ----- ----- ----- ----- RESID 9 (W): -2.564 0.268 ----- -3.923 0.679 0.350 RESID 10 (S): -3.234 0.295 ----- 0.990 -0.854 0.137 RESID 11 (S): -4.418 -0.093 ----- -0.354 -0.374 0.091 RESID 12 (K): -4.492 -0.176 ----- 0.173 -0.100 -0.680 RESID 13 (A): -1.430 0.151 ----- -0.312 -0.201 0.078 RESID 14 (N): 1.615 -0.111 ----- 0.906 0.683 -0.103 RESID 15 (A): 1.919 0.470 ----- 0.672 1.126 0.290 RESID 16 (D): -1.407 0.135 ----- 0.286 1.753 0.149 RESID 17 (A): -0.642 0.167 ----- -0.073 -0.124 0.217 RESID 18 (F): 1.154 -0.508 ----- 1.901 0.397 0.876 RESID 19 (I): 0.381 0.551 ----- 0.147 -0.103 0.592 RESID 20 (N): -2.506 -0.142 ----- 1.121 0.099 0.029 RESID 21 (S): 0.870 -0.013 ----- 1.385 -0.216 -0.164 RESID 22 (F): 1.106 -0.471 ----- 0.161 -0.761 0.892 RESID 23 (I): 0.215 -0.544 ----- -0.810 -0.389 1.073 RESID 24 (S): -0.783 -0.110 ----- 0.056 0.167 0.032 RESID 25 (A): 0.050 -0.014 ----- 0.651 -0.073 0.274 RESID 26 (A): -0.008 -0.142 ----- 1.262 -2.044 0.848 RESID 27 (S): 3.105 -0.116 ----- 0.955 -0.428 0.158 RESID 28 (N): 0.572 -0.256 ----- 1.545 -0.198 0.133 RESID 29 (T): -7.044 -0.232 ----- 0.557 1.855 -0.185 RESID 30 (G): -0.370 ----- ----- 0.820 ----- -0.432 RESID 31 (S): 0.018 -0.315 ----- 1.883 0.264 0.222 RESID 32 (F): -3.487 0.577 ----- -1.775 3.140 0.067 RESID 33 (S): 2.506 0.090 ----- -1.942 1.550 1.164 RESID 34 (Q): -0.119 0.008 ----- -0.796 -0.410 -0.050 RESID 35 (D): 1.576 -0.004 ----- 0.156 1.313 -0.274 RESID 36 (Q): 0.108 -0.253 ----- 1.690 1.210 -0.151 RESID 37 (M): -2.067 0.301 ----- -2.792 -3.095 -0.139 RESID 38 (E): 2.578 0.040 ----- -0.007 -0.231 0.018 RESID 39 (N): 1.607 0.061 ----- 0.090 -0.002 0.185 RESID 40 (M): 4.763 -0.379 ----- 2.125 2.899 1.203 RESID 41 (S): 1.317 ----- ----- 1.672 ----- 0.201 RESID 42 (L): 3.634 -0.655 ----- 2.338 ----- 0.533 RESID 43 (I): 4.384 -0.085 ----- -2.814 1.799 0.267 RESID 44 (G): -2.929 ----- ----- 0.784 ----- -0.242 RESID 45 (N): -2.608 -0.090 ----- 0.907 -0.612 -0.297 RESID 46 (T): 0.971 0.288 ----- -3.155 1.570 0.390 RESID 47 (L): 1.246 ----- ----- 5.346 0.633 0.132 RESID 48 (M): 6.349 0.071 ----- 0.583 ----- 0.523 RESID 49 (A): ----- 0.114 ----- -2.240 1.591 -0.231 RESID 50 (A): 2.489 -0.118 ----- 0.114 -0.064 0.278 RESID 51 (M): 1.559 ----- ----- 2.540 -2.065 0.484 RESID 52 (D): 0.556 -0.101 ----- 0.488 0.975 -0.154 RESID 53 (N): -1.563 0.046 ----- -0.638 0.892 -0.727 RESID 54 (M): 5.161 -0.169 ----- 0.291 0.650 0.367 RESID 55 (G): 0.500 ----- ----- 0.597 ----- 0.186 RESID 56 (G): 1.422 ----- ----- 0.691 ----- -0.125 RESID 57 (R): 0.255 -0.280 ----- 0.237 -0.832 0.223 RESID 58 (I): -0.205 -0.429 ----- 2.141 -1.462 -0.288 RESID 59 (T): -0.020 -0.105 ----- -0.210 -1.033 -1.016 RESID 61 (S): ----- -0.145 ----- 0.466 ----- ----- RESID 62 (K): 2.704 ----- ----- 0.519 ----- -0.182 RESID 63 (L): -2.686 -0.164 ----- -0.301 -0.650 -0.747 RESID 64 (Q): -1.491 0.134 ----- -0.517 0.339 -0.527 RESID 65 (A): 0.288 -0.116 ----- 0.712 -0.858 0.052 RESID 66 (L): ----- -0.460 ----- 0.478 -2.161 0.039 RESID 67 (D): -0.603 0.084 ----- 1.011 0.111 -0.464 RESID 68 (M): -0.598 -0.425 ----- -1.395 ----- 0.392 RESID 69 (A): 1.635 -0.025 ----- 0.191 -0.185 0.229 RESID 70 (F): -1.734 -0.165 ----- 1.052 0.888 0.436 RESID 71 (A): -1.033 -0.188 ----- 0.479 1.472 1.058 RESID 72 (S): -3.064 -0.236 ----- 0.908 -0.738 0.396 RESID 73 (S): 0.191 -0.090 ----- 1.797 -0.425 -0.990 RESID 74 (V): 0.121 -0.326 ----- 3.045 1.342 0.469 RESID 75 (A): -0.840 -0.147 ----- 0.146 -0.286 0.619 RESID 76 (Q): 0.088 0.485 ----- -0.715 ----- 1.712 RESID 77 (I): ----- 0.114 ----- -0.734 0.721 -0.462 RESID 78 (A): 1.361 -0.458 ----- 0.650 -0.057 0.783 RESID 79 (A): -4.563 0.205 ----- -1.028 1.125 -0.591 RESID 80 (S): -0.155 -0.097 ----- 0.597 1.026 -0.683 RESID 81 (Q): -0.122 0.266 ----- -1.901 0.615 -0.216 RESID 82 (G): 2.362 ----- ----- 0.608 ----- -0.215 RESID 83 (G): 0.550 ----- ----- 0.780 ----- 0.290 RESID 84 (D): 0.625 0.052 ----- 0.329 1.003 0.058 RESID 85 (L): -0.995 -0.017 ----- 0.958 -0.083 0.520 RESID 86 (G): 4.982 ----- ----- 0.742 ----- 0.479 RESID 87 (V): 0.717 -0.076 ----- 0.866 -0.036 0.043 RESID 88 (T): 0.492 -0.112 ----- -1.154 0.502 0.345 RESID 89 (T): 0.324 0.224 ----- 0.933 ----- 0.873 RESID 90 (N): -0.244 -0.120 ----- 0.551 0.114 -0.158 RESID 91 (A): -0.998 0.208 ----- 0.267 -0.207 -0.231 RESID 92 (I): -0.805 0.228 ----- -1.826 ----- -0.532 RESID 93 (A): -0.593 -0.010 ----- 0.318 0.164 -0.251 RESID 94 (D): 2.381 0.061 ----- 0.341 -0.112 0.471 RESID 95 (A): 1.676 0.059 ----- 0.714 -0.146 0.904 RESID 96 (L): -1.395 -0.372 ----- -0.117 2.014 0.551 RESID 97 (T): 1.375 0.487 ----- 0.528 -0.353 -0.554 RESID 98 (S): -2.069 0.073 ----- 0.486 -0.086 -0.219 RESID 99 (A): -1.853 0.288 ----- 0.341 -0.192 0.169 RESID 100 (F): -1.044 0.179 ----- 2.717 0.854 0.574 RESID 101 (Y): 4.888 -0.385 ----- 3.098 0.383 1.519 RESID 102 (Q): -1.704 -0.168 ----- -0.151 0.146 0.095 RESID 103 (T): -1.427 -0.094 ----- -1.278 -0.563 -0.587 RESID 104 (T): -2.344 -0.132 ----- 0.127 -0.800 0.394 RESID 105 (G): -1.870 ----- ----- 0.475 ----- -0.152 RESID 106 (V): 1.231 -0.026 ----- 0.639 1.235 0.020 RESID 107 (V): 7.640 -0.017 ----- 1.190 4.831 0.496 RESID 108 (N): ----- ----- ----- 0.216 -0.937 ----- RESID 109 (S): -0.717 -0.167 ----- 0.034 -0.628 -0.159 RESID 110 (R): 1.408 -0.088 ----- 0.004 -0.688 0.121 RESID 111 (F): 1.322 -0.241 ----- -0.611 -0.452 -0.184 RESID 112 (I): -2.515 -0.093 ----- 0.118 -0.020 -1.474 RESID 113 (S): 1.030 -0.121 ----- 0.375 -0.088 0.184 RESID 114 (E): 1.076 0.017 ----- 0.424 -0.283 0.864 RESID 115 (I): -0.290 0.062 ----- -0.550 -0.954 0.200 RESID 116 (R): -0.744 -0.173 ----- 0.791 0.204 -0.257 RESID 117 (S): 0.409 -0.109 ----- 0.332 -0.192 0.341 RESID 118 (L): -0.520 -0.025 ----- -0.149 0.616 0.446 RESID 119 (I): 0.560 -0.425 ----- 0.941 0.324 -0.417 RESID 120 (G): -3.255 ----- ----- 0.817 ----- 0.539 RESID 121 (M): -1.592 0.126 ----- 0.137 0.669 -0.042 RESID 122 (F): 3.483 0.189 ----- -1.084 0.565 0.782 RESID 123 (A): 1.496 0.183 ----- -0.533 0.915 0.617 RESID 124 (Q): -0.942 0.117 ----- -1.123 0.391 0.137 RESID 125 (A): 0.716 0.132 ----- -1.371 0.708 0.225 RESID 126 (S): -0.587 0.165 ----- -1.617 0.980 0.445 RESID 127 (A): 0.757 0.161 ----- -1.274 0.880 0.301 RESID 128 (N): 1.933 0.074 ----- -1.232 1.177 0.431 RESID 129 (D): 2.435 0.066 ----- -1.615 0.231 0.348 RESID 130 (V): 3.726 -0.095 ----- -0.990 0.088 0.297 RESID 131 (Y): 9.396 -0.143 ----- 1.746 -0.613 0.600 RESID 132 (A): 2.499 -0.270 ----- 0.960 0.155 -0.446 RESID 133 (S): -6.226 0.287 ----- -1.554 0.847 -0.326 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 124 Average Difference: -0.267 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 133 Average Difference: 0.015 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 129 Average Difference: -0.202 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 110 Average Difference: -0.221 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 127 Average Difference: -0.134 +/- 0.501 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 105.362 2.788 RESID 3 (G): CA 45.500 45.500 43.616 1.884 RESID 3 (G): H 8.270 8.270 7.769 0.501 RESID 4 (Q): N 119.700 119.700 117.712 1.988 RESID 4 (Q): HA 4.210 4.210 4.099 0.111 RESID 4 (Q): CA 55.900 55.900 57.404 -1.504 RESID 4 (Q): CB 29.490 29.490 29.105 0.385 RESID 4 (Q): H 8.140 8.140 8.637 -0.497 RESID 5 (A): N 124.130 124.130 118.336 5.794 RESID 5 (A): HA 4.170 4.170 4.401 -0.231 RESID 5 (A): CA 52.880 52.880 51.324 1.556 RESID 5 (A): CB 19.220 19.220 21.163 -1.943 RESID 5 (A): H 8.180 8.180 7.598 0.582 RESID 6 (N): N 118.550 118.550 117.913 0.637 RESID 6 (N): HA 4.500 4.500 4.366 0.134 RESID 6 (N): CA 52.600 52.600 55.061 -2.461 RESID 6 (N): CB 37.980 37.980 38.881 -0.901 RESID 6 (N): H 8.340 8.340 8.388 -0.048 RESID 7 (T): N 115.300 115.300 110.572 4.728 RESID 7 (T): HA 4.580 4.580 4.242 0.338 RESID 7 (T): CA 56.790 56.790 58.095 -1.305 RESID 7 (T): CB 69.250 69.250 69.248 0.002 RESID 7 (T): H 7.480 7.480 7.303 0.177 RESID 8 (P): HA 3.830 3.830 4.127 -0.297 RESID 9 (W): N 113.180 113.180 112.445 0.735 RESID 9 (W): HA 4.810 4.810 4.528 0.282 RESID 9 (W): CA 52.900 52.900 55.874 -2.974 RESID 9 (W): CB 28.760 28.760 27.777 0.983 RESID 9 (W): H 7.190 7.190 6.731 0.459 RESID 10 (S): N 110.440 110.440 114.333 -3.893 RESID 10 (S): HA 4.710 4.710 4.361 0.349 RESID 10 (S): CA 59.760 59.760 59.361 0.398 RESID 10 (S): CB 63.220 63.220 64.314 -1.094 RESID 10 (S): H 7.200 7.200 7.126 0.074 RESID 11 (S): N 112.000 112.000 113.542 -1.542 RESID 11 (S): HA 4.520 4.520 4.812 -0.292 RESID 11 (S): CA 56.930 56.930 56.523 0.408 RESID 11 (S): CB 65.850 65.850 66.164 -0.314 RESID 11 (S): H 7.460 7.460 7.277 0.183 RESID 12 (K): N 120.310 120.310 121.632 -1.322 RESID 12 (K): HA 3.940 3.940 3.986 -0.046 RESID 12 (K): CA 60.630 60.630 59.991 0.639 RESID 12 (K): CB 32.100 32.100 32.207 -0.107 RESID 12 (K): H 7.990 7.990 8.807 -0.817 RESID 13 (A): N 119.830 119.830 122.174 -2.344 RESID 13 (A): HA 4.160 4.160 4.064 0.096 RESID 13 (A): CA 55.080 55.080 54.916 0.164 RESID 13 (A): CB 18.150 18.150 18.020 0.130 RESID 13 (A): H 8.360 8.360 8.218 0.142 RESID 14 (N): N 119.060 119.060 116.834 2.226 RESID 14 (N): HA 4.360 4.360 4.442 -0.082 RESID 14 (N): CA 56.140 56.140 55.426 0.714 RESID 14 (N): CB 38.290 38.290 38.278 0.012 RESID 14 (N): H 7.960 7.960 7.859 0.101 RESID 15 (A): N 125.510 125.510 122.227 3.283 RESID 15 (A): HA 4.340 4.340 3.911 0.429 RESID 15 (A): CA 55.870 55.870 54.922 0.948 RESID 15 (A): CB 19.550 19.550 18.239 1.311 RESID 15 (A): H 8.440 8.440 7.952 0.488 RESID 16 (D): N 118.080 118.080 120.403 -2.323 RESID 16 (D): HA 4.360 4.360 4.211 0.149 RESID 16 (D): CA 57.350 57.350 57.250 0.100 RESID 16 (D): CB 42.310 42.310 40.361 1.949 RESID 16 (D): H 8.390 8.390 8.380 0.010 RESID 17 (A): N 120.350 120.350 121.398 -1.048 RESID 17 (A): HA 4.110 4.110 4.001 0.109 RESID 17 (A): CA 55.100 55.100 54.977 0.123 RESID 17 (A): CB 18.280 18.280 18.162 0.118 RESID 17 (A): H 7.650 7.650 7.468 0.182 RESID 18 (F): N 121.310 121.310 119.604 1.706 RESID 18 (F): HA 3.770 3.770 4.013 -0.243 RESID 18 (F): CA 62.180 62.180 61.819 0.361 RESID 18 (F): CB 39.620 39.620 39.314 0.306 RESID 18 (F): H 8.650 8.650 7.486 1.164 RESID 19 (I): N 119.770 119.770 118.761 1.009 RESID 19 (I): HA 3.460 3.460 3.144 0.316 RESID 19 (I): CA 65.010 65.010 62.967 2.043 RESID 19 (I): CB 37.210 37.210 36.147 1.063 RESID 19 (I): H 8.920 8.920 8.473 0.447 RESID 20 (N): N 116.910 116.910 119.379 -2.469 RESID 20 (N): HA 4.370 4.370 4.433 -0.063 RESID 20 (N): CA 57.100 57.100 56.156 0.944 RESID 20 (N): CB 38.330 38.330 38.520 -0.190 RESID 20 (N): H 8.440 8.440 8.612 -0.172 RESID 21 (S): N 117.000 117.000 115.672 1.328 RESID 21 (S): HA 4.120 4.120 4.127 -0.007 RESID 21 (S): CA 62.690 62.690 61.006 1.684 RESID 21 (S): CB 62.800 62.800 62.825 -0.025 RESID 21 (S): H 8.130 8.130 8.611 -0.481 RESID 22 (F): N 124.180 124.180 123.151 1.029 RESID 22 (F): HA 3.970 3.970 4.297 -0.327 RESID 22 (F): CA 60.920 60.920 61.511 -0.591 RESID 22 (F): CB 38.380 38.380 39.191 -0.811 RESID 22 (F): H 8.530 8.530 7.798 0.732 RESID 23 (I): N 120.160 120.160 121.218 -1.058 RESID 23 (I): HA 3.030 3.030 3.532 -0.502 RESID 23 (I): CA 64.560 64.560 65.613 -1.053 RESID 23 (I): CB 37.200 37.200 37.856 -0.656 RESID 23 (I): H 8.600 8.600 8.379 0.221 RESID 24 (S): N 114.900 114.900 114.795 0.105 RESID 24 (S): HA 4.050 4.050 4.048 0.002 RESID 24 (S): CA 61.790 61.790 61.869 -0.079 RESID 24 (S): CB 62.840 62.840 62.764 0.076 RESID 24 (S): H 7.890 7.890 8.201 -0.311 RESID 25 (A): N 123.190 123.190 123.209 -0.019 RESID 25 (A): HA 4.080 4.080 4.183 -0.103 RESID 25 (A): CA 55.170 55.170 54.437 0.733 RESID 25 (A): CB 18.210 18.210 18.300 -0.090 RESID 25 (A): H 8.100 8.100 7.536 0.564 RESID 26 (A): N 122.040 122.040 122.095 -0.055 RESID 26 (A): HA 4.100 4.100 4.159 -0.059 RESID 26 (A): CA 55.550 55.550 54.299 1.251 RESID 26 (A): CB 16.390 16.390 17.999 -1.609 RESID 26 (A): H 8.850 8.850 8.468 0.382 RESID 27 (S): N 116.720 116.720 113.228 3.492 RESID 27 (S): HA 4.160 4.160 4.257 -0.097 RESID 27 (S): CA 62.110 62.110 61.116 0.994 RESID 27 (S): CB 62.930 62.930 63.381 -0.451 RESID 27 (S): H 8.550 8.550 8.349 0.201 RESID 28 (N): N 117.810 117.810 115.424 2.386 RESID 28 (N): HA 4.590 4.590 4.890 -0.300 RESID 28 (N): CA 54.810 54.810 53.319 1.491 RESID 28 (N): CB 39.030 39.030 38.910 0.120 RESID 28 (N): H 7.680 7.680 7.638 0.042 RESID 29 (T): N 109.080 109.080 115.990 -6.910 RESID 29 (T): HA 4.170 4.170 4.401 -0.231 RESID 29 (T): CA 64.530 64.530 63.861 0.669 RESID 29 (T): CB 71.260 71.260 69.500 1.760 RESID 29 (T): H 7.570 7.570 7.710 -0.140 RESID 30 (G): N 108.750 108.750 109.717 -0.967 RESID 30 (G): CA 46.210 46.210 45.186 1.024 RESID 30 (G): H 7.550 7.550 8.073 -0.523 RESID 31 (S): N 114.870 114.870 114.668 0.202 RESID 31 (S): HA 4.120 4.120 4.414 -0.294 RESID 31 (S): CA 59.750 59.750 57.980 1.770 RESID 31 (S): CB 64.020 64.020 64.476 -0.456 RESID 31 (S): H 7.820 7.820 7.934 -0.114 RESID 32 (F): N 117.840 117.840 120.612 -2.772 RESID 32 (F): HA 4.860 4.860 4.238 0.622 RESID 32 (F): CA 56.460 56.460 58.240 -1.780 RESID 32 (F): CB 41.230 41.230 38.445 2.785 RESID 32 (F): H 8.140 8.140 7.899 0.241 RESID 33 (S): N 120.050 120.050 116.961 3.089 RESID 33 (S): HA 4.470 4.470 4.384 0.086 RESID 33 (S): CA 56.880 56.880 58.432 -1.552 RESID 33 (S): CB 65.740 65.740 64.591 1.149 RESID 33 (S): H 9.410 9.410 8.095 1.315 RESID 34 (Q): N 121.440 121.440 121.470 -0.030 RESID 34 (Q): HA 3.980 3.980 3.960 0.020 RESID 34 (Q): CA 59.610 59.610 59.817 -0.207 RESID 34 (Q): CB 28.160 28.160 28.490 -0.330 RESID 34 (Q): H 9.000 9.000 8.865 0.135 RESID 35 (D): N 118.150 118.150 117.171 0.979 RESID 35 (D): HA 4.370 4.370 4.382 -0.012 RESID 35 (D): CA 57.470 57.470 57.119 0.351 RESID 35 (D): CB 41.150 41.150 39.885 1.265 RESID 35 (D): H 8.390 8.390 8.309 0.081 RESID 36 (Q): N 118.280 118.280 118.027 0.253 RESID 36 (Q): HA 3.990 3.990 4.205 -0.215 RESID 36 (Q): CA 59.370 59.370 57.711 1.659 RESID 36 (Q): CB 29.930 29.930 28.599 1.331 RESID 36 (Q): H 7.690 7.690 7.465 0.225 RESID 37 (M): N 117.430 117.430 119.142 -1.712 RESID 37 (M): HA 4.260 4.260 4.023 0.237 RESID 37 (M): CA 56.600 56.600 59.452 -2.852 RESID 37 (M): CB 29.410 29.410 32.328 -2.918 RESID 37 (M): H 8.320 8.320 8.012 0.308 RESID 38 (E): N 122.270 122.270 119.118 3.152 RESID 38 (E): HA 3.990 3.990 3.970 0.020 RESID 38 (E): CA 59.610 59.610 59.633 -0.023 RESID 38 (E): CB 29.090 29.090 28.894 0.196 RESID 38 (E): H 8.480 8.480 7.808 0.672 RESID 39 (N): N 119.510 119.510 117.263 2.247 RESID 39 (N): HA 4.480 4.480 4.440 0.040 RESID 39 (N): CA 56.050 56.050 55.844 0.205 RESID 39 (N): CB 37.780 37.780 37.753 0.027 RESID 39 (N): H 7.910 7.910 7.648 0.262 RESID 40 (M): N 121.400 121.400 116.887 4.513 RESID 40 (M): HA 3.810 3.810 4.134 -0.324 RESID 40 (M): CA 59.960 59.960 59.447 0.513 RESID 40 (M): CB 34.010 34.010 32.515 1.495 RESID 40 (M): H 8.570 8.570 7.525 1.045 RESID 41 (S): N 115.230 115.230 113.736 1.494 RESID 41 (S): CA 61.850 61.850 60.592 1.258 RESID 41 (S): H 7.970 7.970 7.779 0.191 RESID 42 (L): N 123.360 123.360 121.941 1.419 RESID 42 (L): HA 3.710 3.710 4.352 -0.642 RESID 42 (L): CA 58.180 58.180 55.980 2.200 RESID 42 (L): H 8.160 8.160 7.484 0.676 RESID 43 (I): N 120.360 120.360 116.945 3.415 RESID 43 (I): HA 4.170 4.170 4.267 -0.097 RESID 43 (I): CA 56.880 56.880 60.282 -3.402 RESID 43 (I): CB 42.050 42.050 40.267 1.783 RESID 43 (I): H 7.890 7.890 7.748 0.142 RESID 44 (G): N 108.000 108.000 113.345 -5.345 RESID 44 (G): CA 48.330 48.330 46.591 1.739 RESID 44 (G): H 8.620 8.620 8.754 -0.134 RESID 45 (N): N 119.280 119.280 122.224 -2.944 RESID 45 (N): HA 4.410 4.410 4.517 -0.107 RESID 45 (N): CA 56.450 56.450 55.808 0.642 RESID 45 (N): CB 37.470 37.470 38.455 -0.985 RESID 45 (N): H 8.220 8.220 8.240 -0.020 RESID 46 (T): N 117.950 117.950 116.369 1.581 RESID 46 (T): HA 4.350 4.350 4.115 0.235 RESID 46 (T): CA 62.540 62.540 66.461 -3.921 RESID 46 (T): CB 69.950 69.950 68.738 1.212 RESID 46 (T): H 8.030 8.030 8.192 -0.162 RESID 47 (L): N 122.190 122.190 120.940 1.250 RESID 47 (L): CA 62.620 62.620 57.537 5.083 RESID 47 (L): CB 41.990 41.990 41.166 0.824 RESID 47 (L): H 7.910 7.910 7.519 0.391 RESID 48 (M): N 124.700 124.700 118.577 6.123 RESID 48 (M): HA 4.120 4.120 4.033 0.087 RESID 48 (M): CA 59.230 59.230 58.819 0.411 RESID 48 (M): H 8.250 8.250 7.558 0.692 RESID 49 (A): HA 4.170 4.170 4.092 0.078 RESID 49 (A): CA 52.590 52.590 54.458 -1.868 RESID 49 (A): CB 19.440 19.440 17.974 1.466 RESID 49 (A): H 7.580 7.580 7.714 -0.134 RESID 50 (A): N 123.320 123.320 122.272 1.048 RESID 50 (A): HA 4.140 4.140 4.339 -0.199 RESID 50 (A): CA 54.850 54.850 54.393 0.457 RESID 50 (A): CB 18.140 18.140 18.655 -0.515 RESID 50 (A): H 7.860 7.860 7.521 0.339 RESID 51 (M): N 119.320 119.320 116.153 3.167 RESID 51 (M): CA 59.580 59.580 56.253 3.327 RESID 51 (M): CB 29.030 29.030 30.544 -1.514 RESID 51 (M): H 8.390 8.390 8.034 0.356 RESID 52 (D): N 119.990 119.990 120.756 -0.766 RESID 52 (D): HA 4.460 4.460 4.410 0.050 RESID 52 (D): CA 56.660 56.660 56.862 -0.202 RESID 52 (D): CB 40.860 40.860 40.403 0.457 RESID 52 (D): H 7.860 7.860 7.869 -0.009 RESID 53 (N): N 117.480 117.480 117.822 -0.342 RESID 53 (N): HA 4.620 4.620 4.525 0.095 RESID 53 (N): CA 54.400 54.400 54.931 -0.531 RESID 53 (N): CB 39.160 39.160 38.527 0.633 RESID 53 (N): H 7.850 7.850 8.362 -0.512 RESID 54 (M): N 118.520 118.520 116.260 2.260 RESID 54 (M): HA 4.250 4.250 4.255 -0.005 RESID 54 (M): CA 57.250 57.250 56.473 0.777 RESID 54 (M): CB 33.180 33.180 31.743 1.437 RESID 54 (M): H 7.780 7.780 7.878 -0.098 RESID 55 (G): N 107.550 107.550 103.943 3.607 RESID 55 (G): CA 46.270 46.270 44.998 1.272 RESID 55 (G): H 7.980 7.980 7.577 0.403 RESID 56 (G): N 107.940 107.940 107.334 0.606 RESID 56 (G): CA 45.440 45.440 44.959 0.481 RESID 56 (G): H 8.380 8.380 8.510 -0.130 RESID 57 (R): N 121.290 121.290 118.790 2.500 RESID 57 (R): HA 4.420 4.420 4.641 -0.221 RESID 57 (R): CA 55.310 55.310 54.743 0.567 RESID 57 (R): CB 30.330 30.330 31.790 -1.460 RESID 57 (R): H 7.820 7.820 7.980 -0.160 RESID 58 (I): N 124.370 124.370 124.388 -0.018 RESID 58 (I): HA 3.980 3.980 4.423 -0.443 RESID 58 (I): CA 62.090 62.090 59.651 2.439 RESID 58 (I): CB 37.880 37.880 39.473 -1.593 RESID 58 (I): H 8.340 8.340 8.330 0.010 RESID 59 (T): N 116.580 116.580 117.872 -1.292 RESID 59 (T): HA 4.770 4.770 4.854 -0.084 RESID 59 (T): CA 58.630 58.630 58.971 -0.341 RESID 59 (T): CB 69.270 69.270 70.536 -1.266 RESID 59 (T): H 6.790 6.790 7.922 -1.132 RESID 61 (S): HA 4.290 4.290 4.204 0.086 RESID 61 (S): CA 61.130 61.130 61.734 -0.604 RESID 62 (K): N 124.450 124.450 120.719 3.731 RESID 62 (K): CA 59.700 59.700 58.451 1.249 RESID 62 (K): H 7.580 7.580 7.502 0.078 RESID 63 (L): N 118.100 118.100 122.558 -4.458 RESID 63 (L): HA 3.920 3.920 4.049 -0.129 RESID 63 (L): CA 58.270 58.270 57.639 0.631 RESID 63 (L): CB 41.220 41.220 41.861 -0.641 RESID 63 (L): H 7.830 7.830 8.778 -0.948 RESID 64 (Q): N 116.980 116.980 118.591 -1.611 RESID 64 (Q): HA 4.070 4.070 3.966 0.104 RESID 64 (Q): CA 58.850 58.850 59.039 -0.189 RESID 64 (Q): CB 28.710 28.710 28.608 0.102 RESID 64 (Q): H 7.840 7.840 8.942 -1.102 RESID 65 (A): N 121.530 121.530 121.059 0.471 RESID 65 (A): HA 4.040 4.040 4.117 -0.077 RESID 65 (A): CA 55.270 55.270 54.784 0.486 RESID 65 (A): CB 17.700 17.700 18.242 -0.542 RESID 65 (A): H 7.510 7.510 7.775 -0.265 RESID 66 (L): HA 3.600 3.600 4.013 -0.413 RESID 66 (L): CA 58.030 58.030 57.532 0.498 RESID 66 (L): CB 39.950 39.950 41.891 -1.941 RESID 66 (L): H 7.660 7.660 7.643 0.017 RESID 67 (D): N 119.370 119.370 119.918 -0.548 RESID 67 (D): HA 4.410 4.410 4.179 0.231 RESID 67 (D): CA 58.340 58.340 57.208 1.132 RESID 67 (D): CB 40.740 40.740 40.368 0.372 RESID 67 (D): H 8.470 8.470 7.906 0.564 RESID 68 (M): N 116.880 116.880 118.224 -1.344 RESID 68 (M): HA 3.780 3.780 4.040 -0.260 RESID 68 (M): CA 57.890 57.890 59.602 -1.712 RESID 68 (M): H 7.980 7.980 7.525 0.455 RESID 69 (A): N 125.040 125.040 122.683 2.357 RESID 69 (A): HA 4.080 4.080 4.071 0.009 RESID 69 (A): CA 55.240 55.240 54.989 0.251 RESID 69 (A): CB 17.630 17.630 18.142 -0.512 RESID 69 (A): H 8.300 8.300 7.539 0.761 RESID 70 (F): N 118.720 118.720 119.633 -0.913 RESID 70 (F): HA 3.930 3.930 4.031 -0.101 RESID 70 (F): CA 62.040 62.040 61.130 0.910 RESID 70 (F): CB 39.820 39.820 39.126 0.694 RESID 70 (F): H 8.490 8.490 8.311 0.179 RESID 71 (A): N 119.680 119.680 120.859 -1.179 RESID 71 (A): HA 3.590 3.590 3.880 -0.290 RESID 71 (A): CA 55.520 55.520 55.158 0.362 RESID 71 (A): CB 19.660 19.660 17.891 1.769 RESID 71 (A): H 8.970 8.970 7.861 1.109 RESID 72 (S): N 110.850 110.850 114.899 -4.049 RESID 72 (S): HA 4.050 4.050 4.258 -0.208 RESID 72 (S): CA 62.460 62.460 62.144 0.316 RESID 72 (S): CB 62.430 62.430 63.303 -0.873 RESID 72 (S): H 8.560 8.560 7.862 0.698 RESID 73 (S): N 117.780 117.780 118.464 -0.684 RESID 73 (S): HA 4.100 4.100 4.262 -0.162 RESID 73 (S): CA 62.770 62.770 62.148 0.622 RESID 73 (S): CB 62.980 62.980 63.199 -0.219 RESID 73 (S): H 7.390 7.390 7.824 -0.434 RESID 74 (V): N 120.390 120.390 118.258 2.132 RESID 74 (V): HA 3.380 3.380 3.461 -0.081 RESID 74 (V): CA 66.800 66.800 66.116 0.684 RESID 74 (V): CB 31.120 31.120 31.008 0.112 RESID 74 (V): H 7.980 7.980 7.698 0.282 RESID 75 (A): N 121.420 121.420 121.724 -0.304 RESID 75 (A): HA 3.850 3.850 4.012 -0.162 RESID 75 (A): CA 55.330 55.330 54.884 0.446 RESID 75 (A): CB 17.980 17.980 18.203 -0.223 RESID 75 (A): H 8.380 8.380 7.634 0.746 RESID 76 (Q): N 118.530 118.530 118.575 -0.045 RESID 76 (Q): HA 4.080 4.080 3.538 0.542 RESID 76 (Q): CA 57.910 57.910 58.868 -0.958 RESID 76 (Q): H 8.890 8.890 7.320 1.570 RESID 77 (I): HA 3.650 3.650 3.697 -0.047 RESID 77 (I): CA 64.500 64.500 64.929 -0.429 RESID 77 (I): CB 38.410 38.410 37.824 0.586 RESID 77 (I): H 7.330 7.330 8.489 -1.159 RESID 78 (A): N 122.510 122.510 122.152 0.358 RESID 78 (A): HA 3.930 3.930 4.590 -0.660 RESID 78 (A): CA 55.190 55.190 54.591 0.599 RESID 78 (A): CB 18.680 18.680 18.725 -0.045 RESID 78 (A): H 8.530 8.530 7.828 0.702 RESID 79 (A): N 116.840 116.840 121.570 -4.730 RESID 79 (A): HA 4.240 4.240 4.054 0.186 RESID 79 (A): CA 53.550 53.550 54.660 -1.109 RESID 79 (A): CB 19.380 19.380 18.433 0.947 RESID 79 (A): H 8.040 8.040 8.737 -0.697 RESID 80 (S): N 113.080 113.080 113.253 -0.173 RESID 80 (S): HA 4.210 4.210 4.260 -0.050 RESID 80 (S): CA 60.780 60.780 60.674 0.106 RESID 80 (S): CB 63.880 63.880 62.854 1.026 RESID 80 (S): H 7.650 7.650 8.331 -0.681 RESID 81 (Q): N 119.980 119.980 120.900 -0.920 RESID 81 (Q): HA 4.360 4.360 4.064 0.296 RESID 81 (Q): CA 56.080 56.080 57.701 -1.621 RESID 81 (Q): CB 29.520 29.520 28.959 0.561 RESID 81 (Q): H 7.730 7.730 7.954 -0.224 RESID 82 (G): N 107.940 107.940 105.895 2.045 RESID 82 (G): CA 45.470 45.470 44.935 0.535 RESID 82 (G): H 7.970 7.970 8.194 -0.224 RESID 83 (G): N 108.530 108.530 108.627 -0.097 RESID 83 (G): CA 45.040 45.040 43.728 1.312 RESID 83 (G): H 8.220 8.220 7.731 0.489 RESID 84 (D): N 121.660 121.660 119.188 2.472 RESID 84 (D): HA 4.570 4.570 4.557 0.013 RESID 84 (D): CA 54.090 54.090 54.531 -0.441 RESID 84 (D): CB 41.620 41.620 41.610 0.010 RESID 84 (D): H 8.350 8.350 8.285 0.065 RESID 85 (L): N 128.240 128.240 127.840 0.400 RESID 85 (L): HA 4.150 4.150 4.467 -0.317 RESID 85 (L): CA 56.950 56.950 56.282 0.668 RESID 85 (L): CB 42.000 42.000 42.341 -0.341 RESID 85 (L): H 8.730 8.730 8.650 0.080 RESID 86 (G): N 111.510 111.510 107.506 4.004 RESID 86 (G): CA 47.670 47.670 46.969 0.701 RESID 86 (G): H 8.690 8.690 7.963 0.727 RESID 87 (V): N 123.050 123.050 122.425 0.625 RESID 87 (V): HA 3.700 3.700 3.722 -0.022 RESID 87 (V): CA 66.180 66.180 65.023 1.157 RESID 87 (V): CB 32.020 32.020 31.998 0.022 RESID 87 (V): H 7.820 7.820 8.156 -0.336 RESID 88 (T): N 116.520 116.520 116.270 0.250 RESID 88 (T): HA 3.680 3.680 3.804 -0.124 RESID 88 (T): CA 66.570 66.570 67.682 -1.112 RESID 88 (T): CB 68.640 68.640 68.154 0.486 RESID 88 (T): H 8.090 8.090 7.675 0.415 RESID 89 (T): N 117.190 117.190 116.992 0.198 RESID 89 (T): HA 4.210 4.210 3.955 0.255 RESID 89 (T): CA 68.070 68.070 67.175 0.895 RESID 89 (T): H 8.520 8.520 7.701 0.819 RESID 90 (N): N 120.410 120.410 120.636 -0.226 RESID 90 (N): HA 4.420 4.420 4.512 -0.092 RESID 90 (N): CA 56.150 56.150 56.241 -0.091 RESID 90 (N): CB 37.880 37.880 38.291 -0.410 RESID 90 (N): H 7.810 7.810 7.963 -0.153 RESID 91 (A): N 123.150 123.150 124.059 -0.909 RESID 91 (A): HA 4.320 4.320 4.072 0.247 RESID 91 (A): CA 55.500 55.500 55.243 0.257 RESID 91 (A): CB 18.450 18.450 18.603 -0.153 RESID 91 (A): H 8.070 8.070 8.334 -0.264 RESID 92 (I): N 117.980 117.980 118.711 -0.731 RESID 92 (I): HA 3.940 3.940 3.751 0.189 RESID 92 (I): CA 63.520 63.520 65.457 -1.937 RESID 92 (I): H 8.260 8.260 8.775 -0.515 RESID 93 (A): N 122.650 122.650 123.379 -0.729 RESID 93 (A): HA 4.070 4.070 4.064 0.006 RESID 93 (A): CA 56.080 56.080 55.821 0.259 RESID 93 (A): CB 18.240 18.240 18.043 0.197 RESID 93 (A): H 8.390 8.390 8.635 -0.245 RESID 94 (D): N 122.060 122.060 119.369 2.691 RESID 94 (D): HA 4.400 4.400 4.350 0.050 RESID 94 (D): CA 57.790 57.790 57.354 0.436 RESID 94 (D): CB 40.140 40.140 40.208 -0.068 RESID 94 (D): H 8.840 8.840 8.419 0.421 RESID 95 (A): N 124.380 124.380 122.704 1.676 RESID 95 (A): HA 4.120 4.120 3.967 0.153 RESID 95 (A): CA 55.220 55.220 54.849 0.371 RESID 95 (A): CB 18.060 18.060 18.116 -0.056 RESID 95 (A): H 8.410 8.410 7.552 0.858 RESID 96 (L): N 118.530 118.530 117.705 0.825 RESID 96 (L): HA 4.040 4.040 3.927 0.113 RESID 96 (L): CA 58.020 58.020 58.101 -0.081 RESID 96 (L): CB 43.390 43.390 42.165 1.225 RESID 96 (L): H 8.870 8.870 8.350 0.520 RESID 97 (T): N 117.790 117.790 117.130 0.660 RESID 97 (T): HA 4.540 4.540 4.024 0.516 RESID 97 (T): CA 68.730 68.730 68.383 0.347 RESID 97 (T): CB 68.650 68.650 68.879 -0.229 RESID 97 (T): H 8.450 8.450 8.616 -0.166 RESID 98 (S): N 115.210 115.210 117.228 -2.018 RESID 98 (S): HA 4.240 4.240 4.221 0.019 RESID 98 (S): CA 61.890 61.890 61.503 0.387 RESID 98 (S): CB 63.040 63.040 63.159 -0.119 RESID 98 (S): H 7.900 7.900 8.462 -0.562 RESID 99 (A): N 123.150 123.150 125.009 -1.859 RESID 99 (A): HA 4.330 4.330 4.066 0.264 RESID 99 (A): CA 55.330 55.330 54.409 0.921 RESID 99 (A): CB 18.180 18.180 17.796 0.384 RESID 99 (A): H 8.050 8.050 7.624 0.426 RESID 100 (F): N 118.170 118.170 119.699 -1.529 RESID 100 (F): HA 4.210 4.210 4.188 0.022 RESID 100 (F): CA 64.110 64.110 62.400 1.710 RESID 100 (F): CB 39.180 39.180 38.572 0.608 RESID 100 (F): H 8.630 8.630 8.206 0.424 RESID 101 (Y): N 120.660 120.660 115.403 5.257 RESID 101 (Y): HA 3.980 3.980 4.372 -0.392 RESID 101 (Y): CA 62.380 62.380 59.593 2.787 RESID 101 (Y): CB 37.680 37.680 37.676 0.004 RESID 101 (Y): H 8.530 8.530 7.096 1.434 RESID 102 (Q): N 114.920 114.920 116.748 -1.828 RESID 102 (Q): HA 4.070 4.070 4.284 -0.214 RESID 102 (Q): CA 57.860 57.860 57.690 0.171 RESID 102 (Q): CB 29.720 29.720 29.345 0.375 RESID 102 (Q): H 8.340 8.340 8.110 0.230 RESID 103 (T): N 108.790 108.790 110.310 -1.520 RESID 103 (T): HA 4.380 4.380 4.405 -0.025 RESID 103 (T): CA 62.550 62.550 64.266 -1.716 RESID 103 (T): CB 70.160 70.160 69.898 0.262 RESID 103 (T): H 7.530 7.530 8.325 -0.795 RESID 104 (T): N 112.180 112.180 114.256 -2.076 RESID 104 (T): HA 4.430 4.430 4.410 0.020 RESID 104 (T): CA 62.230 62.230 61.981 0.249 RESID 104 (T): CB 70.560 70.560 71.089 -0.529 RESID 104 (T): H 8.550 8.550 7.997 0.553 RESID 105 (G): N 109.480 109.480 111.931 -2.451 RESID 105 (G): CA 45.500 45.500 45.186 0.314 RESID 105 (G): H 8.330 8.330 8.350 -0.020 RESID 106 (V): N 119.710 119.710 119.060 0.650 RESID 106 (V): HA 4.170 4.170 4.460 -0.290 RESID 106 (V): CA 60.880 60.880 60.001 0.879 RESID 106 (V): CB 35.010 35.010 35.281 -0.271 RESID 106 (V): H 7.690 7.690 7.552 0.138 RESID 107 (V): N 125.410 125.410 115.728 9.682 RESID 107 (V): HA 4.000 4.000 4.099 -0.099 RESID 107 (V): CA 63.410 63.410 62.083 1.327 RESID 107 (V): CB 36.500 36.500 31.931 4.569 RESID 107 (V): H 8.480 8.480 8.103 0.377 RESID 108 (N): CA 56.390 56.390 55.224 1.166 RESID 108 (N): CB 37.720 37.720 38.288 -0.569 RESID 109 (S): N 114.880 114.880 116.492 -1.612 RESID 109 (S): HA 4.060 4.060 4.088 -0.028 RESID 109 (S): CA 61.280 61.280 62.695 -1.415 RESID 109 (S): CB 61.880 61.880 62.739 -0.859 RESID 109 (S): H 8.400 8.400 8.395 0.005 RESID 110 (R): N 124.470 124.470 122.287 2.183 RESID 110 (R): HA 4.040 4.040 4.078 -0.038 RESID 110 (R): CA 59.190 59.190 59.275 -0.085 RESID 110 (R): CB 29.410 29.410 29.968 -0.558 RESID 110 (R): H 7.580 7.580 7.589 -0.009 RESID 111 (F): N 120.720 120.720 119.205 1.515 RESID 111 (F): HA 4.220 4.220 4.406 -0.186 RESID 111 (F): CA 60.480 60.480 60.734 -0.254 RESID 111 (F): CB 39.500 39.500 39.821 -0.321 RESID 111 (F): H 7.470 7.470 7.520 -0.050 RESID 112 (I): N 116.540 116.540 119.499 -2.959 RESID 112 (I): HA 3.550 3.550 3.546 0.004 RESID 112 (I): CA 65.640 65.640 65.664 -0.024 RESID 112 (I): CB 37.570 37.570 37.575 -0.005 RESID 112 (I): H 7.480 7.480 9.133 -1.653 RESID 113 (S): N 115.790 115.790 115.650 0.140 RESID 113 (S): HA 3.980 3.980 4.061 -0.081 RESID 113 (S): CA 62.450 62.450 62.019 0.431 RESID 113 (S): CB 62.710 62.710 62.765 -0.055 RESID 113 (S): H 8.280 8.280 8.629 -0.349 RESID 114 (E): N 122.580 122.580 121.092 1.488 RESID 114 (E): HA 3.980 3.980 4.042 -0.062 RESID 114 (E): CA 59.560 59.560 58.767 0.793 RESID 114 (E): CB 29.190 29.190 29.539 -0.349 RESID 114 (E): H 8.330 8.330 7.495 0.835 RESID 115 (I): N 120.010 120.010 121.044 -1.034 RESID 115 (I): HA 3.610 3.610 3.508 0.102 RESID 115 (I): CA 65.060 65.060 65.618 -0.558 RESID 115 (I): CB 36.510 36.510 37.416 -0.906 RESID 115 (I): H 7.810 7.810 7.624 0.186 RESID 116 (R): N 119.620 119.620 119.665 -0.045 RESID 116 (R): HA 3.730 3.730 3.828 -0.098 RESID 116 (R): CA 61.190 61.190 60.451 0.739 RESID 116 (R): CB 30.270 30.270 30.011 0.259 RESID 116 (R): H 8.350 8.350 8.564 -0.214 RESID 117 (S): N 115.200 115.200 115.009 0.191 RESID 117 (S): HA 4.140 4.140 4.186 -0.046 RESID 117 (S): CA 61.720 61.720 61.721 -0.001 RESID 117 (S): CB 62.690 62.690 62.694 -0.004 RESID 117 (S): H 7.980 7.980 7.779 0.201 RESID 118 (L): N 123.530 123.530 122.894 0.636 RESID 118 (L): HA 3.840 3.840 4.066 -0.226 RESID 118 (L): CA 58.050 58.050 57.722 0.328 RESID 118 (L): CB 42.470 42.470 41.877 0.593 RESID 118 (L): H 8.170 8.170 7.081 1.089 RESID 119 (I): N 119.100 119.100 119.646 -0.546 RESID 119 (I): HA 3.510 3.510 3.946 -0.436 RESID 119 (I): CA 66.640 66.640 65.875 0.765 RESID 119 (I): CB 38.010 38.010 37.524 0.486 RESID 119 (I): H 8.380 8.380 8.643 -0.263 RESID 120 (G): N 103.740 103.740 107.361 -3.621 RESID 120 (G): CA 47.380 47.380 46.754 0.626 RESID 120 (G): H 8.170 8.170 8.059 0.111 RESID 121 (M): N 120.940 120.940 122.622 -1.682 RESID 121 (M): HA 4.070 4.070 4.233 -0.163 RESID 121 (M): CA 58.730 58.730 58.366 0.364 RESID 121 (M): CB 32.990 32.990 32.337 0.653 RESID 121 (M): H 7.690 7.690 7.429 0.261 RESID 122 (F): N 119.500 119.500 117.206 2.294 RESID 122 (F): HA 4.390 4.390 4.088 0.302 RESID 122 (F): CA 59.720 59.720 61.542 -1.822 RESID 122 (F): CB 38.260 38.260 38.123 0.137 RESID 122 (F): H 8.470 8.470 7.702 0.768 RESID 123 (A): N 122.250 122.250 120.264 1.986 RESID 123 (A): HA 4.200 4.200 4.047 0.153 RESID 123 (A): CA 54.340 54.340 54.531 -0.191 RESID 123 (A): CB 19.140 19.140 18.367 0.773 RESID 123 (A): H 8.360 8.360 7.719 0.641 RESID 124 (Q): N 117.120 117.120 117.915 -0.795 RESID 124 (Q): HA 4.150 4.150 4.048 0.102 RESID 124 (Q): CA 57.170 57.170 58.372 -1.202 RESID 124 (Q): CB 29.040 29.040 28.571 0.469 RESID 124 (Q): H 7.720 7.720 7.935 -0.215 RESID 125 (A): N 122.810 122.810 122.033 0.777 RESID 125 (A): HA 4.210 4.210 4.091 0.119 RESID 125 (A): CA 53.650 53.650 54.859 -1.209 RESID 125 (A): CB 18.960 18.960 17.983 0.977 RESID 125 (A): H 7.890 7.890 7.720 0.170 RESID 126 (S): N 113.750 113.750 115.576 -1.826 RESID 126 (S): HA 4.360 4.360 4.197 0.163 RESID 126 (S): CA 59.090 59.090 60.942 -1.852 RESID 126 (S): CB 63.850 63.850 62.765 1.085 RESID 126 (S): H 7.980 7.980 7.684 0.296 RESID 127 (A): N 124.960 124.960 124.409 0.551 RESID 127 (A): HA 4.240 4.240 4.153 0.087 RESID 127 (A): CA 53.170 53.170 54.524 -1.354 RESID 127 (A): CB 19.010 19.010 18.102 0.908 RESID 127 (A): H 7.960 7.960 8.134 -0.174 RESID 128 (N): N 116.910 116.910 117.106 -0.196 RESID 128 (N): HA 4.630 4.630 4.593 0.037 RESID 128 (N): CA 53.550 53.550 55.374 -1.824 RESID 128 (N): CB 39.180 39.180 38.155 1.025 RESID 128 (N): H 8.100 8.100 8.023 0.077 RESID 129 (D): N 120.680 120.680 120.212 0.468 RESID 129 (D): HA 4.530 4.530 4.457 0.073 RESID 129 (D): CA 54.700 54.700 56.702 -2.002 RESID 129 (D): CB 41.150 41.150 40.571 0.579 RESID 129 (D): H 8.110 8.110 7.976 0.134 RESID 130 (V): N 119.670 119.670 119.009 0.661 RESID 130 (V): HA 3.870 3.870 3.865 0.005 RESID 130 (V): CA 63.170 63.170 63.843 -0.673 RESID 130 (V): CB 32.410 32.410 32.655 -0.245 RESID 130 (V): H 7.860 7.860 7.838 0.022 RESID 131 (Y): N 122.030 122.030 113.777 8.253 RESID 131 (Y): HA 4.470 4.470 4.532 -0.062 RESID 131 (Y): CA 58.090 58.090 55.616 2.474 RESID 131 (Y): CB 38.450 38.450 38.862 -0.412 RESID 131 (Y): H 8.040 8.040 7.976 0.064 RESID 132 (A): N 124.840 124.840 121.945 2.895 RESID 132 (A): HA 4.220 4.220 4.681 -0.461 RESID 132 (A): CA 52.840 52.840 50.943 1.897 RESID 132 (A): CB 19.240 19.240 19.807 -0.567 RESID 132 (A): H 7.920 7.920 8.215 -0.295 RESID 133 (S): N 114.780 114.780 120.523 -5.743 RESID 133 (S): HA 4.340 4.340 3.678 0.662 RESID 133 (S): CA 58.410 58.410 61.101 -2.691 RESID 133 (S): CB 64.040 64.040 62.889 1.151 RESID 133 (S): H 8.100 8.100 8.538 -0.438 N HA C CA CB H RESID 4 (Q): 1.988 0.111 ----- -1.504 0.385 -0.497 RESID 5 (A): 5.794 -0.231 ----- 1.556 -1.943 0.582 RESID 6 (N): 0.637 0.134 ----- -2.461 -0.901 -0.048 RESID 7 (T): 4.728 0.338 ----- -1.305 0.002 0.177 RESID 8 (P): ----- -0.297 ----- ----- ----- ----- RESID 9 (W): 0.735 0.282 ----- -2.974 0.983 0.459 RESID 10 (S): -3.893 0.349 ----- 0.398 -1.094 0.074 RESID 11 (S): -1.542 -0.292 ----- 0.408 -0.314 0.183 RESID 12 (K): -1.322 -0.046 ----- 0.639 -0.107 -0.817 RESID 13 (A): -2.344 0.096 ----- 0.164 0.130 0.142 RESID 14 (N): 2.226 -0.082 ----- 0.714 0.012 0.101 RESID 15 (A): 3.283 0.429 ----- 0.948 1.311 0.488 RESID 16 (D): -2.323 0.149 ----- 0.100 1.949 0.010 RESID 17 (A): -1.048 0.109 ----- 0.123 0.118 0.182 RESID 18 (F): 1.706 -0.243 ----- 0.361 0.306 1.164 RESID 19 (I): 1.009 0.316 ----- 2.043 1.063 0.447 RESID 20 (N): -2.469 -0.063 ----- 0.944 -0.190 -0.172 RESID 21 (S): 1.328 -0.007 ----- 1.684 -0.025 -0.481 RESID 22 (F): 1.029 -0.327 ----- -0.591 -0.811 0.732 RESID 23 (I): -1.058 -0.502 ----- -1.053 -0.656 0.221 RESID 24 (S): 0.105 0.002 ----- -0.079 0.076 -0.311 RESID 25 (A): -0.019 -0.103 ----- 0.733 -0.090 0.564 RESID 26 (A): -0.055 -0.059 ----- 1.251 -1.609 0.382 RESID 27 (S): 3.492 -0.097 ----- 0.994 -0.451 0.201 RESID 28 (N): 2.386 -0.300 ----- 1.491 0.120 0.042 RESID 29 (T): -6.910 -0.231 ----- 0.669 1.760 -0.140 RESID 30 (G): -0.967 ----- ----- 1.024 ----- -0.523 RESID 31 (S): 0.202 -0.294 ----- 1.770 -0.456 -0.114 RESID 32 (F): -2.772 0.622 ----- -1.780 2.785 0.241 RESID 33 (S): 3.089 0.086 ----- -1.552 1.149 1.315 RESID 34 (Q): -0.030 0.020 ----- -0.207 -0.330 0.135 RESID 35 (D): 0.979 -0.012 ----- 0.351 1.265 0.081 RESID 36 (Q): 0.253 -0.215 ----- 1.659 1.331 0.225 RESID 37 (M): -1.712 0.237 ----- -2.852 -2.918 0.308 RESID 38 (E): 3.152 0.020 ----- -0.023 0.196 0.672 RESID 39 (N): 2.247 0.040 ----- 0.205 0.027 0.262 RESID 40 (M): 4.513 -0.324 ----- 0.513 1.495 1.045 RESID 41 (S): 1.494 ----- ----- 1.258 ----- 0.191 RESID 42 (L): 1.419 -0.642 ----- 2.200 ----- 0.676 RESID 43 (I): 3.415 -0.097 ----- -3.402 1.783 0.142 RESID 44 (G): -5.345 ----- ----- 1.739 ----- -0.134 RESID 45 (N): -2.944 -0.107 ----- 0.642 -0.985 -0.020 RESID 46 (T): 1.581 0.235 ----- -3.921 1.212 -0.162 RESID 47 (L): 1.250 ----- ----- 5.083 0.824 0.391 RESID 48 (M): 6.123 0.087 ----- 0.411 ----- 0.692 RESID 49 (A): ----- 0.078 ----- -1.868 1.466 -0.134 RESID 50 (A): 1.048 -0.199 ----- 0.457 -0.515 0.339 RESID 51 (M): 3.167 ----- ----- 3.327 -1.514 0.356 RESID 52 (D): -0.766 0.050 ----- -0.202 0.457 -0.009 RESID 53 (N): -0.342 0.095 ----- -0.531 0.633 -0.512 RESID 54 (M): 2.260 -0.005 ----- 0.777 1.437 -0.098 RESID 55 (G): 3.607 ----- ----- 1.272 ----- 0.403 RESID 56 (G): 0.606 ----- ----- 0.481 ----- -0.130 RESID 57 (R): 2.500 -0.221 ----- 0.567 -1.460 -0.160 RESID 58 (I): -0.018 -0.443 ----- 2.439 -1.593 0.010 RESID 59 (T): -1.292 -0.084 ----- -0.341 -1.266 -1.132 RESID 61 (S): ----- 0.086 ----- -0.604 ----- ----- RESID 62 (K): 3.731 ----- ----- 1.249 ----- 0.078 RESID 63 (L): -4.458 -0.129 ----- 0.631 -0.641 -0.948 RESID 64 (Q): -1.611 0.104 ----- -0.189 0.102 -1.102 RESID 65 (A): 0.471 -0.077 ----- 0.486 -0.542 -0.265 RESID 66 (L): ----- -0.413 ----- 0.498 -1.941 0.017 RESID 67 (D): -0.548 0.231 ----- 1.132 0.372 0.564 RESID 68 (M): -1.344 -0.260 ----- -1.712 ----- 0.455 RESID 69 (A): 2.357 0.009 ----- 0.251 -0.512 0.761 RESID 70 (F): -0.913 -0.101 ----- 0.910 0.694 0.179 RESID 71 (A): -1.179 -0.290 ----- 0.362 1.769 1.109 RESID 72 (S): -4.049 -0.208 ----- 0.316 -0.873 0.698 RESID 73 (S): -0.684 -0.162 ----- 0.622 -0.219 -0.434 RESID 74 (V): 2.132 -0.081 ----- 0.684 0.112 0.282 RESID 75 (A): -0.304 -0.162 ----- 0.446 -0.223 0.746 RESID 76 (Q): -0.045 0.542 ----- -0.958 ----- 1.570 RESID 77 (I): ----- -0.047 ----- -0.429 0.586 -1.159 RESID 78 (A): 0.358 -0.660 ----- 0.599 -0.045 0.702 RESID 79 (A): -4.730 0.186 ----- -1.109 0.947 -0.697 RESID 80 (S): -0.173 -0.050 ----- 0.106 1.026 -0.681 RESID 81 (Q): -0.920 0.296 ----- -1.621 0.561 -0.224 RESID 82 (G): 2.045 ----- ----- 0.535 ----- -0.224 RESID 83 (G): -0.097 ----- ----- 1.312 ----- 0.489 RESID 84 (D): 2.472 0.013 ----- -0.441 0.010 0.065 RESID 85 (L): 0.400 -0.317 ----- 0.668 -0.341 0.080 RESID 86 (G): 4.004 ----- ----- 0.701 ----- 0.727 RESID 87 (V): 0.625 -0.022 ----- 1.157 0.022 -0.336 RESID 88 (T): 0.250 -0.124 ----- -1.112 0.486 0.415 RESID 89 (T): 0.198 0.255 ----- 0.895 ----- 0.819 RESID 90 (N): -0.226 -0.092 ----- -0.091 -0.410 -0.153 RESID 91 (A): -0.909 0.247 ----- 0.257 -0.153 -0.264 RESID 92 (I): -0.731 0.189 ----- -1.937 ----- -0.515 RESID 93 (A): -0.729 0.006 ----- 0.259 0.197 -0.245 RESID 94 (D): 2.691 0.050 ----- 0.436 -0.068 0.421 RESID 95 (A): 1.676 0.153 ----- 0.371 -0.056 0.858 RESID 96 (L): 0.825 0.113 ----- -0.081 1.225 0.520 RESID 97 (T): 0.660 0.516 ----- 0.347 -0.229 -0.166 RESID 98 (S): -2.018 0.019 ----- 0.387 -0.119 -0.562 RESID 99 (A): -1.859 0.264 ----- 0.921 0.384 0.426 RESID 100 (F): -1.529 0.022 ----- 1.710 0.608 0.424 RESID 101 (Y): 5.257 -0.392 ----- 2.787 0.004 1.434 RESID 102 (Q): -1.828 -0.214 ----- 0.171 0.375 0.230 RESID 103 (T): -1.520 -0.025 ----- -1.716 0.262 -0.795 RESID 104 (T): -2.076 0.020 ----- 0.249 -0.529 0.553 RESID 105 (G): -2.451 ----- ----- 0.314 ----- -0.020 RESID 106 (V): 0.650 -0.290 ----- 0.879 -0.271 0.138 RESID 107 (V): 9.682 -0.099 ----- 1.327 4.569 0.377 RESID 108 (N): ----- ----- ----- 1.166 -0.569 ----- RESID 109 (S): -1.612 -0.028 ----- -1.415 -0.859 0.005 RESID 110 (R): 2.183 -0.038 ----- -0.085 -0.558 -0.009 RESID 111 (F): 1.515 -0.186 ----- -0.254 -0.321 -0.050 RESID 112 (I): -2.959 0.004 ----- -0.024 -0.005 -1.653 RESID 113 (S): 0.140 -0.081 ----- 0.431 -0.055 -0.349 RESID 114 (E): 1.488 -0.062 ----- 0.793 -0.349 0.835 RESID 115 (I): -1.034 0.102 ----- -0.558 -0.906 0.186 RESID 116 (R): -0.045 -0.098 ----- 0.739 0.259 -0.214 RESID 117 (S): 0.191 -0.046 ----- -0.001 -0.004 0.201 RESID 118 (L): 0.636 -0.226 ----- 0.328 0.593 1.089 RESID 119 (I): -0.546 -0.436 ----- 0.765 0.486 -0.263 RESID 120 (G): -3.621 ----- ----- 0.626 ----- 0.111 RESID 121 (M): -1.682 -0.163 ----- 0.364 0.653 0.261 RESID 122 (F): 2.294 0.302 ----- -1.822 0.137 0.768 RESID 123 (A): 1.986 0.153 ----- -0.191 0.773 0.641 RESID 124 (Q): -0.795 0.102 ----- -1.202 0.469 -0.215 RESID 125 (A): 0.777 0.119 ----- -1.209 0.977 0.170 RESID 126 (S): -1.826 0.163 ----- -1.852 1.085 0.296 RESID 127 (A): 0.551 0.087 ----- -1.354 0.908 -0.174 RESID 128 (N): -0.196 0.037 ----- -1.824 1.025 0.077 RESID 129 (D): 0.468 0.073 ----- -2.002 0.579 0.134 RESID 130 (V): 0.661 0.005 ----- -0.673 -0.245 0.022 RESID 131 (Y): 8.253 -0.062 ----- 2.474 -0.412 0.064 RESID 132 (A): 2.895 -0.461 ----- 1.897 -0.567 -0.295 RESID 133 (S): -5.743 0.662 ----- -2.691 1.151 -0.438 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 124 Average Difference: -0.359 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 133 Average Difference: 0.003 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 129 Average Difference: -0.163 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 110 Average Difference: -0.149 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 127 Average Difference: -0.127 +/- 0.528 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 108.565 -0.415 RESID 3 (G): CA 45.500 45.500 44.862 0.638 RESID 3 (G): H 8.270 8.270 8.715 -0.445 RESID 4 (Q): N 119.700 119.700 118.742 0.958 RESID 4 (Q): HA 4.210 4.210 4.522 -0.312 RESID 4 (Q): CA 55.900 55.900 54.945 0.955 RESID 4 (Q): CB 29.490 29.490 30.458 -0.968 RESID 4 (Q): H 8.140 8.140 7.799 0.341 RESID 5 (A): N 124.130 124.130 123.599 0.531 RESID 5 (A): HA 4.170 4.170 4.496 -0.326 RESID 5 (A): CA 52.880 52.880 51.473 1.407 RESID 5 (A): CB 19.220 19.220 21.060 -1.840 RESID 5 (A): H 8.180 8.180 8.084 0.096 RESID 6 (N): N 118.550 118.550 115.855 2.695 RESID 6 (N): HA 4.500 4.500 4.567 -0.067 RESID 6 (N): CA 52.600 52.600 53.681 -1.081 RESID 6 (N): CB 37.980 37.980 38.871 -0.891 RESID 6 (N): H 8.340 8.340 8.467 -0.128 RESID 7 (T): N 115.300 115.300 109.919 5.381 RESID 7 (T): HA 4.580 4.580 4.233 0.347 RESID 7 (T): CA 56.790 56.790 58.931 -2.141 RESID 7 (T): CB 69.250 69.250 69.402 -0.152 RESID 7 (T): H 7.480 7.480 7.129 0.351 RESID 8 (P): HA 3.830 3.830 4.165 -0.335 RESID 9 (W): N 113.180 113.180 112.873 0.307 RESID 9 (W): HA 4.810 4.810 4.593 0.217 RESID 9 (W): CA 52.900 52.900 56.809 -3.909 RESID 9 (W): CB 28.760 28.760 27.819 0.942 RESID 9 (W): H 7.190 7.190 6.640 0.550 RESID 10 (S): N 110.440 110.440 114.271 -3.831 RESID 10 (S): HA 4.710 4.710 4.303 0.407 RESID 10 (S): CA 59.760 59.760 60.228 -0.469 RESID 10 (S): CB 63.220 63.220 62.943 0.277 RESID 10 (S): H 7.200 7.200 7.225 -0.025 RESID 11 (S): N 112.000 112.000 112.765 -0.765 RESID 11 (S): HA 4.520 4.520 4.659 -0.139 RESID 11 (S): CA 56.930 56.930 56.916 0.014 RESID 11 (S): CB 65.850 65.850 65.308 0.542 RESID 11 (S): H 7.460 7.460 7.126 0.334 RESID 12 (K): N 120.310 120.310 123.161 -2.851 RESID 12 (K): HA 3.940 3.940 4.048 -0.108 RESID 12 (K): CA 60.630 60.630 59.473 1.157 RESID 12 (K): CB 32.100 32.100 32.349 -0.249 RESID 12 (K): H 7.990 7.990 8.774 -0.784 RESID 13 (A): N 119.830 119.830 122.210 -2.380 RESID 13 (A): HA 4.160 4.160 3.919 0.241 RESID 13 (A): CA 55.080 55.080 55.445 -0.365 RESID 13 (A): CB 18.150 18.150 18.260 -0.110 RESID 13 (A): H 8.360 8.360 8.007 0.353 RESID 14 (N): N 119.060 119.060 116.557 2.503 RESID 14 (N): HA 4.360 4.360 4.425 -0.065 RESID 14 (N): CA 56.140 56.140 55.321 0.819 RESID 14 (N): CB 38.290 38.290 37.321 0.969 RESID 14 (N): H 7.960 7.960 8.355 -0.395 RESID 15 (A): N 125.510 125.510 123.796 1.714 RESID 15 (A): HA 4.340 4.340 3.990 0.350 RESID 15 (A): CA 55.870 55.870 55.051 0.819 RESID 15 (A): CB 19.550 19.550 18.460 1.090 RESID 15 (A): H 8.440 8.440 7.790 0.650 RESID 16 (D): N 118.080 118.080 119.539 -1.459 RESID 16 (D): HA 4.360 4.360 4.245 0.115 RESID 16 (D): CA 57.350 57.350 56.996 0.354 RESID 16 (D): CB 42.310 42.310 40.578 1.732 RESID 16 (D): H 8.390 8.390 8.281 0.109 RESID 17 (A): N 120.350 120.350 121.292 -0.942 RESID 17 (A): HA 4.110 4.110 4.021 0.089 RESID 17 (A): CA 55.100 55.100 55.014 0.086 RESID 17 (A): CB 18.280 18.280 18.204 0.076 RESID 17 (A): H 7.650 7.650 7.595 0.055 RESID 18 (F): N 121.310 121.310 119.377 1.933 RESID 18 (F): HA 3.770 3.770 4.136 -0.366 RESID 18 (F): CA 62.180 62.180 61.500 0.680 RESID 18 (F): CB 39.620 39.620 39.172 0.448 RESID 18 (F): H 8.650 8.650 7.601 1.049 RESID 19 (I): N 119.770 119.770 119.220 0.550 RESID 19 (I): HA 3.460 3.460 3.232 0.228 RESID 19 (I): CA 65.010 65.010 65.015 -0.005 RESID 19 (I): CB 37.210 37.210 37.421 -0.211 RESID 19 (I): H 8.920 8.920 8.178 0.742 RESID 20 (N): N 116.910 116.910 119.305 -2.395 RESID 20 (N): HA 4.370 4.370 4.411 -0.041 RESID 20 (N): CA 57.100 57.100 56.336 0.764 RESID 20 (N): CB 38.330 38.330 37.864 0.466 RESID 20 (N): H 8.440 8.440 8.686 -0.246 RESID 21 (S): N 117.000 117.000 116.075 0.925 RESID 21 (S): HA 4.120 4.120 4.253 -0.133 RESID 21 (S): CA 62.690 62.690 61.138 1.552 RESID 21 (S): CB 62.800 62.800 62.830 -0.030 RESID 21 (S): H 8.130 8.130 8.287 -0.157 RESID 22 (F): N 124.180 124.180 123.220 0.960 RESID 22 (F): HA 3.970 3.970 4.177 -0.207 RESID 22 (F): CA 60.920 60.920 61.390 -0.470 RESID 22 (F): CB 38.380 38.380 38.968 -0.588 RESID 22 (F): H 8.530 8.530 7.466 1.064 RESID 23 (I): N 120.160 120.160 119.943 0.217 RESID 23 (I): HA 3.030 3.030 3.524 -0.494 RESID 23 (I): CA 64.560 64.560 65.496 -0.936 RESID 23 (I): CB 37.200 37.200 37.919 -0.719 RESID 23 (I): H 8.600 8.600 7.909 0.691 RESID 24 (S): N 114.900 114.900 115.365 -0.465 RESID 24 (S): HA 4.050 4.050 4.091 -0.041 RESID 24 (S): CA 61.790 61.790 61.209 0.581 RESID 24 (S): CB 62.840 62.840 63.063 -0.223 RESID 24 (S): H 7.890 7.890 7.895 -0.005 RESID 25 (A): N 123.190 123.190 123.803 -0.613 RESID 25 (A): HA 4.080 4.080 4.063 0.017 RESID 25 (A): CA 55.170 55.170 54.344 0.826 RESID 25 (A): CB 18.210 18.210 18.480 -0.270 RESID 25 (A): H 8.100 8.100 7.700 0.400 RESID 26 (A): N 122.040 122.040 122.481 -0.441 RESID 26 (A): HA 4.100 4.100 4.188 -0.088 RESID 26 (A): CA 55.550 55.550 54.398 1.152 RESID 26 (A): CB 16.390 16.390 18.421 -2.031 RESID 26 (A): H 8.850 8.850 8.286 0.564 RESID 27 (S): N 116.720 116.720 112.988 3.732 RESID 27 (S): HA 4.160 4.160 4.230 -0.070 RESID 27 (S): CA 62.110 62.110 61.069 1.041 RESID 27 (S): CB 62.930 62.930 63.406 -0.476 RESID 27 (S): H 8.550 8.550 8.514 0.036 RESID 28 (N): N 117.810 117.810 117.226 0.584 RESID 28 (N): HA 4.590 4.590 4.885 -0.295 RESID 28 (N): CA 54.810 54.810 53.150 1.660 RESID 28 (N): CB 39.030 39.030 39.338 -0.308 RESID 28 (N): H 7.680 7.680 7.720 -0.040 RESID 29 (T): N 109.080 109.080 115.622 -6.542 RESID 29 (T): HA 4.170 4.170 4.330 -0.160 RESID 29 (T): CA 64.530 64.530 65.245 -0.715 RESID 29 (T): CB 71.260 71.260 69.473 1.787 RESID 29 (T): H 7.570 7.570 7.765 -0.195 RESID 30 (G): N 108.750 108.750 109.031 -0.281 RESID 30 (G): CA 46.210 46.210 45.582 0.628 RESID 30 (G): H 7.550 7.550 8.133 -0.583 RESID 31 (S): N 114.870 114.870 113.974 0.896 RESID 31 (S): HA 4.120 4.120 4.415 -0.295 RESID 31 (S): CA 59.750 59.750 57.740 2.010 RESID 31 (S): CB 64.020 64.020 64.096 -0.076 RESID 31 (S): H 7.820 7.820 7.543 0.277 RESID 32 (F): N 117.840 117.840 121.018 -3.178 RESID 32 (F): HA 4.860 4.860 4.521 0.339 RESID 32 (F): CA 56.460 56.460 58.249 -1.790 RESID 32 (F): CB 41.230 41.230 37.379 3.851 RESID 32 (F): H 8.140 8.140 7.803 0.337 RESID 33 (S): N 120.050 120.050 118.735 1.315 RESID 33 (S): HA 4.470 4.470 4.415 0.055 RESID 33 (S): CA 56.880 56.880 58.102 -1.222 RESID 33 (S): CB 65.740 65.740 65.096 0.644 RESID 33 (S): H 9.410 9.410 8.323 1.087 RESID 34 (Q): N 121.440 121.440 121.926 -0.486 RESID 34 (Q): HA 3.980 3.980 3.965 0.015 RESID 34 (Q): CA 59.610 59.610 59.613 -0.003 RESID 34 (Q): CB 28.160 28.160 28.516 -0.356 RESID 34 (Q): H 9.000 9.000 8.934 0.066 RESID 35 (D): N 118.150 118.150 118.570 -0.420 RESID 35 (D): HA 4.370 4.370 4.343 0.027 RESID 35 (D): CA 57.470 57.470 57.242 0.228 RESID 35 (D): CB 41.150 41.150 40.708 0.442 RESID 35 (D): H 8.390 8.390 7.961 0.429 RESID 36 (Q): N 118.280 118.280 117.753 0.527 RESID 36 (Q): HA 3.990 3.990 4.178 -0.188 RESID 36 (Q): CA 59.370 59.370 57.753 1.617 RESID 36 (Q): CB 29.930 29.930 28.764 1.166 RESID 36 (Q): H 7.690 7.690 7.486 0.204 RESID 37 (M): N 117.430 117.430 119.174 -1.744 RESID 37 (M): HA 4.260 4.260 4.017 0.243 RESID 37 (M): CA 56.600 56.600 59.279 -2.679 RESID 37 (M): CB 29.410 29.410 32.452 -3.042 RESID 37 (M): H 8.320 8.320 8.237 0.083 RESID 38 (E): N 122.270 122.270 118.884 3.386 RESID 38 (E): HA 3.990 3.990 4.035 -0.045 RESID 38 (E): CA 59.610 59.610 58.948 0.662 RESID 38 (E): CB 29.090 29.090 28.875 0.215 RESID 38 (E): H 8.480 8.480 7.966 0.514 RESID 39 (N): N 119.510 119.510 118.853 0.657 RESID 39 (N): HA 4.480 4.480 4.433 0.047 RESID 39 (N): CA 56.050 56.050 55.616 0.434 RESID 39 (N): CB 37.780 37.780 37.897 -0.117 RESID 39 (N): H 7.910 7.910 7.670 0.240 RESID 40 (M): N 121.400 121.400 118.185 3.215 RESID 40 (M): HA 3.810 3.810 4.041 -0.231 RESID 40 (M): CA 59.960 59.960 59.185 0.775 RESID 40 (M): CB 34.010 34.010 32.277 1.733 RESID 40 (M): H 8.570 8.570 7.522 1.048 RESID 41 (S): N 115.230 115.230 113.387 1.843 RESID 41 (S): CA 61.850 61.850 60.231 1.619 RESID 41 (S): H 7.970 7.970 7.819 0.151 RESID 42 (L): N 123.360 123.360 118.839 4.521 RESID 42 (L): HA 3.710 3.710 4.314 -0.604 RESID 42 (L): CA 58.180 58.180 55.377 2.803 RESID 42 (L): H 8.160 8.160 7.543 0.617 RESID 43 (I): N 120.360 120.360 116.304 4.056 RESID 43 (I): HA 4.170 4.170 4.392 -0.222 RESID 43 (I): CA 56.880 56.880 59.437 -2.557 RESID 43 (I): CB 42.050 42.050 40.123 1.927 RESID 43 (I): H 7.890 7.890 7.648 0.242 RESID 44 (G): N 108.000 108.000 111.714 -3.714 RESID 44 (G): CA 48.330 48.330 47.078 1.252 RESID 44 (G): H 8.620 8.620 8.599 0.021 RESID 45 (N): N 119.280 119.280 123.347 -4.067 RESID 45 (N): HA 4.410 4.410 4.439 -0.029 RESID 45 (N): CA 56.450 56.450 56.222 0.228 RESID 45 (N): CB 37.470 37.470 38.473 -1.003 RESID 45 (N): H 8.220 8.220 8.392 -0.172 RESID 46 (T): N 117.950 117.950 117.041 0.909 RESID 46 (T): HA 4.350 4.350 4.039 0.311 RESID 46 (T): CA 62.540 62.540 65.958 -3.418 RESID 46 (T): CB 69.950 69.950 68.638 1.312 RESID 46 (T): H 8.030 8.030 7.605 0.425 RESID 47 (L): N 122.190 122.190 122.953 -0.763 RESID 47 (L): CA 62.620 62.620 57.543 5.077 RESID 47 (L): CB 41.990 41.990 41.627 0.363 RESID 47 (L): H 7.910 7.910 7.840 0.070 RESID 48 (M): N 124.700 124.700 117.855 6.845 RESID 48 (M): HA 4.120 4.120 4.010 0.110 RESID 48 (M): CA 59.230 59.230 58.402 0.828 RESID 48 (M): H 8.250 8.250 7.708 0.542 RESID 49 (A): HA 4.170 4.170 4.047 0.123 RESID 49 (A): CA 52.590 52.590 54.731 -2.141 RESID 49 (A): CB 19.440 19.440 18.112 1.328 RESID 49 (A): H 7.580 7.580 7.980 -0.400 RESID 50 (A): N 123.320 123.320 120.878 2.442 RESID 50 (A): HA 4.140 4.140 4.092 0.048 RESID 50 (A): CA 54.850 54.850 54.492 0.358 RESID 50 (A): CB 18.140 18.140 18.128 0.012 RESID 50 (A): H 7.860 7.860 7.923 -0.063 RESID 51 (M): N 119.320 119.320 117.993 1.327 RESID 51 (M): CA 59.580 59.580 58.624 0.956 RESID 51 (M): CB 29.030 29.030 32.359 -3.329 RESID 51 (M): H 8.390 8.390 7.718 0.672 RESID 52 (D): N 119.990 119.990 119.151 0.839 RESID 52 (D): HA 4.460 4.460 4.517 -0.057 RESID 52 (D): CA 56.660 56.660 56.710 -0.050 RESID 52 (D): CB 40.860 40.860 40.027 0.833 RESID 52 (D): H 7.860 7.860 8.034 -0.174 RESID 53 (N): N 117.480 117.480 118.676 -1.196 RESID 53 (N): HA 4.620 4.620 4.535 0.085 RESID 53 (N): CA 54.400 54.400 55.300 -0.900 RESID 53 (N): CB 39.160 39.160 38.595 0.565 RESID 53 (N): H 7.850 7.850 7.991 -0.141 RESID 54 (M): N 118.520 118.520 116.158 2.362 RESID 54 (M): HA 4.250 4.250 4.289 -0.039 RESID 54 (M): CA 57.250 57.250 56.238 1.012 RESID 54 (M): CB 33.180 33.180 32.509 0.671 RESID 54 (M): H 7.780 7.780 7.279 0.501 RESID 55 (G): N 107.550 107.550 104.473 3.077 RESID 55 (G): CA 46.270 46.270 45.188 1.081 RESID 55 (G): H 7.980 7.980 7.736 0.244 RESID 56 (G): N 107.940 107.940 107.244 0.696 RESID 56 (G): CA 45.440 45.440 44.980 0.460 RESID 56 (G): H 8.380 8.380 8.543 -0.163 RESID 57 (R): N 121.290 121.290 118.957 2.333 RESID 57 (R): HA 4.420 4.420 4.678 -0.258 RESID 57 (R): CA 55.310 55.310 54.693 0.617 RESID 57 (R): CB 30.330 30.330 31.555 -1.225 RESID 57 (R): H 7.820 7.820 7.927 -0.107 RESID 58 (I): N 124.370 124.370 123.661 0.709 RESID 58 (I): HA 3.980 3.980 4.450 -0.470 RESID 58 (I): CA 62.090 62.090 59.865 2.225 RESID 58 (I): CB 37.880 37.880 39.768 -1.888 RESID 58 (I): H 8.340 8.340 8.576 -0.236 RESID 59 (T): N 116.580 116.580 116.279 0.301 RESID 59 (T): HA 4.770 4.770 4.854 -0.084 RESID 59 (T): CA 58.630 58.630 58.784 -0.154 RESID 59 (T): CB 69.270 69.270 70.719 -1.450 RESID 59 (T): H 6.790 6.790 7.827 -1.037 RESID 61 (S): HA 4.290 4.290 4.229 0.061 RESID 61 (S): CA 61.130 61.130 61.543 -0.413 RESID 62 (K): N 124.450 124.450 122.791 1.659 RESID 62 (K): CA 59.700 59.700 58.484 1.216 RESID 62 (K): H 7.580 7.580 7.624 -0.044 RESID 63 (L): N 118.100 118.100 120.432 -2.332 RESID 63 (L): HA 3.920 3.920 4.080 -0.160 RESID 63 (L): CA 58.270 58.270 58.231 0.039 RESID 63 (L): CB 41.220 41.220 41.588 -0.368 RESID 63 (L): H 7.830 7.830 8.421 -0.591 RESID 64 (Q): N 116.980 116.980 119.204 -2.224 RESID 64 (Q): HA 4.070 4.070 3.825 0.245 RESID 64 (Q): CA 58.850 58.850 59.070 -0.220 RESID 64 (Q): CB 28.710 28.710 28.181 0.529 RESID 64 (Q): H 7.840 7.840 8.701 -0.861 RESID 65 (A): N 121.530 121.530 121.110 0.420 RESID 65 (A): HA 4.040 4.040 4.129 -0.089 RESID 65 (A): CA 55.270 55.270 54.731 0.539 RESID 65 (A): CB 17.700 17.700 18.422 -0.722 RESID 65 (A): H 7.510 7.510 7.431 0.079 RESID 66 (L): HA 3.600 3.600 3.948 -0.348 RESID 66 (L): CA 58.030 58.030 58.114 -0.084 RESID 66 (L): CB 39.950 39.950 41.699 -1.748 RESID 66 (L): H 7.660 7.660 7.939 -0.279 RESID 67 (D): N 119.370 119.370 119.750 -0.380 RESID 67 (D): HA 4.410 4.410 4.209 0.201 RESID 67 (D): CA 58.340 58.340 57.361 0.979 RESID 67 (D): CB 40.740 40.740 40.208 0.532 RESID 67 (D): H 8.470 8.470 8.823 -0.353 RESID 68 (M): N 116.880 116.880 117.848 -0.968 RESID 68 (M): HA 3.780 3.780 4.265 -0.485 RESID 68 (M): CA 57.890 57.890 59.103 -1.213 RESID 68 (M): H 7.980 7.980 7.525 0.455 RESID 69 (A): N 125.040 125.040 123.122 1.918 RESID 69 (A): HA 4.080 4.080 4.052 0.028 RESID 69 (A): CA 55.240 55.240 55.182 0.058 RESID 69 (A): CB 17.630 17.630 18.004 -0.374 RESID 69 (A): H 8.300 8.300 8.057 0.243 RESID 70 (F): N 118.720 118.720 119.714 -0.994 RESID 70 (F): HA 3.930 3.930 3.970 -0.040 RESID 70 (F): CA 62.040 62.040 61.208 0.832 RESID 70 (F): CB 39.820 39.820 38.931 0.889 RESID 70 (F): H 8.490 8.490 9.065 -0.575 RESID 71 (A): N 119.680 119.680 120.582 -0.902 RESID 71 (A): HA 3.590 3.590 3.793 -0.203 RESID 71 (A): CA 55.520 55.520 55.042 0.478 RESID 71 (A): CB 19.660 19.660 18.122 1.538 RESID 71 (A): H 8.970 8.970 7.796 1.174 RESID 72 (S): N 110.850 110.850 115.174 -4.324 RESID 72 (S): HA 4.050 4.050 4.332 -0.282 RESID 72 (S): CA 62.460 62.460 62.037 0.423 RESID 72 (S): CB 62.430 62.430 62.811 -0.381 RESID 72 (S): H 8.560 8.560 8.427 0.133 RESID 73 (S): N 117.780 117.780 119.208 -1.428 RESID 73 (S): HA 4.100 4.100 4.129 -0.029 RESID 73 (S): CA 62.770 62.770 61.526 1.244 RESID 73 (S): CB 62.980 62.980 63.231 -0.251 RESID 73 (S): H 7.390 7.390 8.656 -1.266 RESID 74 (V): N 120.390 120.390 121.853 -1.463 RESID 74 (V): HA 3.380 3.380 3.460 -0.080 RESID 74 (V): CA 66.800 66.800 65.372 1.428 RESID 74 (V): CB 31.120 31.120 31.356 -0.236 RESID 74 (V): H 7.980 7.980 7.534 0.446 RESID 75 (A): N 121.420 121.420 121.538 -0.118 RESID 75 (A): HA 3.850 3.850 3.942 -0.093 RESID 75 (A): CA 55.330 55.330 55.336 -0.006 RESID 75 (A): CB 17.980 17.980 18.293 -0.313 RESID 75 (A): H 8.380 8.380 8.004 0.376 RESID 76 (Q): N 118.530 118.530 117.797 0.733 RESID 76 (Q): HA 4.080 4.080 3.536 0.544 RESID 76 (Q): CA 57.910 57.910 58.564 -0.654 RESID 76 (Q): H 8.890 8.890 7.289 1.601 RESID 77 (I): HA 3.650 3.650 3.559 0.091 RESID 77 (I): CA 64.500 64.500 65.189 -0.689 RESID 77 (I): CB 38.410 38.410 37.726 0.684 RESID 77 (I): H 7.330 7.330 7.522 -0.192 RESID 78 (A): N 122.510 122.510 121.190 1.320 RESID 78 (A): HA 3.930 3.930 4.303 -0.373 RESID 78 (A): CA 55.190 55.190 54.666 0.524 RESID 78 (A): CB 18.680 18.680 18.656 0.024 RESID 78 (A): H 8.530 8.530 7.858 0.672 RESID 79 (A): N 116.840 116.840 121.506 -4.666 RESID 79 (A): HA 4.240 4.240 4.018 0.222 RESID 79 (A): CA 53.550 53.550 54.607 -1.057 RESID 79 (A): CB 19.380 19.380 18.020 1.360 RESID 79 (A): H 8.040 8.040 8.547 -0.507 RESID 80 (S): N 113.080 113.080 112.114 0.966 RESID 80 (S): HA 4.210 4.210 4.165 0.045 RESID 80 (S): CA 60.780 60.780 59.297 1.483 RESID 80 (S): CB 63.880 63.880 62.981 0.899 RESID 80 (S): H 7.650 7.650 7.961 -0.311 RESID 81 (Q): N 119.980 119.980 119.628 0.352 RESID 81 (Q): HA 4.360 4.360 4.083 0.277 RESID 81 (Q): CA 56.080 56.080 57.623 -1.543 RESID 81 (Q): CB 29.520 29.520 28.893 0.627 RESID 81 (Q): H 7.730 7.730 7.930 -0.200 RESID 82 (G): N 107.940 107.940 106.443 1.497 RESID 82 (G): CA 45.470 45.470 45.171 0.299 RESID 82 (G): H 7.970 7.970 8.014 -0.044 RESID 83 (G): N 108.530 108.530 108.457 0.073 RESID 83 (G): CA 45.040 45.040 43.687 1.353 RESID 83 (G): H 8.220 8.220 7.723 0.497 RESID 84 (D): N 121.660 121.660 119.388 2.272 RESID 84 (D): HA 4.570 4.570 4.560 0.010 RESID 84 (D): CA 54.090 54.090 54.447 -0.357 RESID 84 (D): CB 41.620 41.620 41.218 0.402 RESID 84 (D): H 8.350 8.350 8.285 0.065 RESID 85 (L): N 128.240 128.240 128.436 -0.196 RESID 85 (L): HA 4.150 4.150 4.444 -0.294 RESID 85 (L): CA 56.950 56.950 56.187 0.763 RESID 85 (L): CB 42.000 42.000 42.415 -0.415 RESID 85 (L): H 8.730 8.730 8.585 0.145 RESID 86 (G): N 111.510 111.510 107.575 3.935 RESID 86 (G): CA 47.670 47.670 47.039 0.631 RESID 86 (G): H 8.690 8.690 8.063 0.627 RESID 87 (V): N 123.050 123.050 122.411 0.639 RESID 87 (V): HA 3.700 3.700 3.758 -0.058 RESID 87 (V): CA 66.180 66.180 64.722 1.458 RESID 87 (V): CB 32.020 32.020 32.074 -0.054 RESID 87 (V): H 7.820 7.820 7.921 -0.101 RESID 88 (T): N 116.520 116.520 115.895 0.625 RESID 88 (T): HA 3.680 3.680 3.864 -0.184 RESID 88 (T): CA 66.570 66.570 67.466 -0.896 RESID 88 (T): CB 68.640 68.640 68.028 0.612 RESID 88 (T): H 8.090 8.090 7.729 0.361 RESID 89 (T): N 117.190 117.190 117.190 0.000 RESID 89 (T): HA 4.210 4.210 3.979 0.231 RESID 89 (T): CA 68.070 68.070 67.752 0.318 RESID 89 (T): H 8.520 8.520 7.686 0.834 RESID 90 (N): N 120.410 120.410 120.580 -0.170 RESID 90 (N): HA 4.420 4.420 4.506 -0.086 RESID 90 (N): CA 56.150 56.150 56.277 -0.127 RESID 90 (N): CB 37.880 37.880 38.341 -0.461 RESID 90 (N): H 7.810 7.810 7.780 0.030 RESID 91 (A): N 123.150 123.150 124.027 -0.877 RESID 91 (A): HA 4.320 4.320 4.085 0.235 RESID 91 (A): CA 55.500 55.500 55.203 0.298 RESID 91 (A): CB 18.450 18.450 18.627 -0.177 RESID 91 (A): H 8.070 8.070 8.407 -0.337 RESID 92 (I): N 117.980 117.980 118.715 -0.735 RESID 92 (I): HA 3.940 3.940 3.732 0.208 RESID 92 (I): CA 63.520 63.520 65.289 -1.769 RESID 92 (I): H 8.260 8.260 8.773 -0.513 RESID 93 (A): N 122.650 122.650 123.204 -0.554 RESID 93 (A): HA 4.070 4.070 4.074 -0.004 RESID 93 (A): CA 56.080 56.080 55.716 0.364 RESID 93 (A): CB 18.240 18.240 18.078 0.161 RESID 93 (A): H 8.390 8.390 8.705 -0.315 RESID 94 (D): N 122.060 122.060 119.771 2.289 RESID 94 (D): HA 4.400 4.400 4.323 0.077 RESID 94 (D): CA 57.790 57.790 57.493 0.297 RESID 94 (D): CB 40.140 40.140 40.194 -0.054 RESID 94 (D): H 8.840 8.840 8.363 0.477 RESID 95 (A): N 124.380 124.380 121.472 2.908 RESID 95 (A): HA 4.120 4.120 3.973 0.147 RESID 95 (A): CA 55.220 55.220 54.618 0.602 RESID 95 (A): CB 18.060 18.060 18.196 -0.136 RESID 95 (A): H 8.410 8.410 7.296 1.114 RESID 96 (L): N 118.530 118.530 119.362 -0.832 RESID 96 (L): HA 4.040 4.040 4.333 -0.293 RESID 96 (L): CA 58.020 58.020 58.164 -0.144 RESID 96 (L): CB 43.390 43.390 42.366 1.024 RESID 96 (L): H 8.870 8.870 8.380 0.490 RESID 97 (T): N 117.790 117.790 116.062 1.728 RESID 97 (T): HA 4.540 4.540 4.211 0.329 RESID 97 (T): CA 68.730 68.730 66.745 1.985 RESID 97 (T): CB 68.650 68.650 68.380 0.270 RESID 97 (T): H 8.450 8.450 8.666 -0.216 RESID 98 (S): N 115.210 115.210 117.576 -2.366 RESID 98 (S): HA 4.240 4.240 4.321 -0.081 RESID 98 (S): CA 61.890 61.890 61.887 0.003 RESID 98 (S): CB 63.040 63.040 63.120 -0.080 RESID 98 (S): H 7.900 7.900 7.812 0.088 RESID 99 (A): N 123.150 123.150 123.687 -0.537 RESID 99 (A): HA 4.330 4.330 4.020 0.310 RESID 99 (A): CA 55.330 55.330 54.795 0.534 RESID 99 (A): CB 18.180 18.180 17.647 0.533 RESID 99 (A): H 8.050 8.050 7.871 0.179 RESID 100 (F): N 118.170 118.170 119.112 -0.942 RESID 100 (F): HA 4.210 4.210 4.246 -0.036 RESID 100 (F): CA 64.110 64.110 61.705 2.405 RESID 100 (F): CB 39.180 39.180 38.651 0.529 RESID 100 (F): H 8.630 8.630 7.468 1.162 RESID 101 (Y): N 120.660 120.660 116.105 4.555 RESID 101 (Y): HA 3.980 3.980 4.432 -0.452 RESID 101 (Y): CA 62.380 62.380 59.494 2.886 RESID 101 (Y): CB 37.680 37.680 37.567 0.113 RESID 101 (Y): H 8.530 8.530 6.924 1.606 RESID 102 (Q): N 114.920 114.920 116.127 -1.207 RESID 102 (Q): HA 4.070 4.070 4.326 -0.256 RESID 102 (Q): CA 57.860 57.860 57.533 0.327 RESID 102 (Q): CB 29.720 29.720 29.226 0.494 RESID 102 (Q): H 8.340 8.340 8.497 -0.157 RESID 103 (T): N 108.790 108.790 109.486 -0.696 RESID 103 (T): HA 4.380 4.380 4.571 -0.191 RESID 103 (T): CA 62.550 62.550 63.433 -0.883 RESID 103 (T): CB 70.160 70.160 70.677 -0.517 RESID 103 (T): H 7.530 7.530 7.907 -0.377 RESID 104 (T): N 112.180 112.180 113.213 -1.033 RESID 104 (T): HA 4.430 4.430 4.497 -0.067 RESID 104 (T): CA 62.230 62.230 61.827 0.403 RESID 104 (T): CB 70.560 70.560 71.448 -0.888 RESID 104 (T): H 8.550 8.550 8.141 0.409 RESID 105 (G): N 109.480 109.480 111.427 -1.947 RESID 105 (G): CA 45.500 45.500 45.202 0.298 RESID 105 (G): H 8.330 8.330 8.492 -0.162 RESID 106 (V): N 119.710 119.710 118.824 0.886 RESID 106 (V): HA 4.170 4.170 4.401 -0.231 RESID 106 (V): CA 60.880 60.880 60.550 0.330 RESID 106 (V): CB 35.010 35.010 34.778 0.232 RESID 106 (V): H 7.690 7.690 8.003 -0.313 RESID 107 (V): N 125.410 125.410 116.289 9.121 RESID 107 (V): HA 4.000 4.000 4.057 -0.057 RESID 107 (V): CA 63.410 63.410 62.584 0.826 RESID 107 (V): CB 36.500 36.500 31.981 4.519 RESID 107 (V): H 8.480 8.480 8.070 0.410 RESID 108 (N): CA 56.390 56.390 55.760 0.630 RESID 108 (N): CB 37.720 37.720 38.135 -0.415 RESID 109 (S): N 114.880 114.880 116.605 -1.725 RESID 109 (S): HA 4.060 4.060 4.160 -0.100 RESID 109 (S): CA 61.280 61.280 62.434 -1.154 RESID 109 (S): CB 61.880 61.880 62.739 -0.859 RESID 109 (S): H 8.400 8.400 8.576 -0.176 RESID 110 (R): N 124.470 124.470 122.482 1.988 RESID 110 (R): HA 4.040 4.040 4.159 -0.119 RESID 110 (R): CA 59.190 59.190 59.209 -0.019 RESID 110 (R): CB 29.410 29.410 30.032 -0.622 RESID 110 (R): H 7.580 7.580 7.461 0.119 RESID 111 (F): N 120.720 120.720 120.267 0.453 RESID 111 (F): HA 4.220 4.220 4.518 -0.298 RESID 111 (F): CA 60.480 60.480 60.290 0.190 RESID 111 (F): CB 39.500 39.500 39.899 -0.399 RESID 111 (F): H 7.470 7.470 7.523 -0.053 RESID 112 (I): N 116.540 116.540 119.369 -2.829 RESID 112 (I): HA 3.550 3.550 3.540 0.010 RESID 112 (I): CA 65.640 65.640 65.975 -0.335 RESID 112 (I): CB 37.570 37.570 37.667 -0.097 RESID 112 (I): H 7.480 7.480 9.208 -1.728 RESID 113 (S): N 115.790 115.790 115.145 0.645 RESID 113 (S): HA 3.980 3.980 4.038 -0.058 RESID 113 (S): CA 62.450 62.450 62.015 0.435 RESID 113 (S): CB 62.710 62.710 62.717 -0.007 RESID 113 (S): H 8.280 8.280 8.015 0.265 RESID 114 (E): N 122.580 122.580 122.517 0.063 RESID 114 (E): HA 3.980 3.980 3.982 -0.002 RESID 114 (E): CA 59.560 59.560 59.149 0.411 RESID 114 (E): CB 29.190 29.190 29.422 -0.231 RESID 114 (E): H 8.330 8.330 7.292 1.038 RESID 115 (I): N 120.010 120.010 119.650 0.360 RESID 115 (I): HA 3.610 3.610 3.596 0.014 RESID 115 (I): CA 65.060 65.060 65.158 -0.098 RESID 115 (I): CB 36.510 36.510 37.556 -1.046 RESID 115 (I): H 7.810 7.810 7.550 0.260 RESID 116 (R): N 119.620 119.620 121.392 -1.772 RESID 116 (R): HA 3.730 3.730 3.811 -0.081 RESID 116 (R): CA 61.190 61.190 60.499 0.691 RESID 116 (R): CB 30.270 30.270 30.194 0.076 RESID 116 (R): H 8.350 8.350 8.517 -0.167 RESID 117 (S): N 115.200 115.200 114.843 0.357 RESID 117 (S): HA 4.140 4.140 4.217 -0.077 RESID 117 (S): CA 61.720 61.720 61.363 0.357 RESID 117 (S): CB 62.690 62.690 63.033 -0.343 RESID 117 (S): H 7.980 7.980 7.769 0.211 RESID 118 (L): N 123.530 123.530 123.841 -0.311 RESID 118 (L): HA 3.840 3.840 3.849 -0.009 RESID 118 (L): CA 58.050 58.050 58.016 0.034 RESID 118 (L): CB 42.470 42.470 41.782 0.688 RESID 118 (L): H 8.170 8.170 7.423 0.747 RESID 119 (I): N 119.100 119.100 118.954 0.146 RESID 119 (I): HA 3.510 3.510 3.900 -0.390 RESID 119 (I): CA 66.640 66.640 65.945 0.695 RESID 119 (I): CB 38.010 38.010 37.647 0.363 RESID 119 (I): H 8.380 8.380 8.749 -0.369 RESID 120 (G): N 103.740 103.740 107.095 -3.355 RESID 120 (G): CA 47.380 47.380 46.699 0.681 RESID 120 (G): H 8.170 8.170 7.719 0.451 RESID 121 (M): N 120.940 120.940 122.978 -2.038 RESID 121 (M): HA 4.070 4.070 4.160 -0.090 RESID 121 (M): CA 58.730 58.730 58.526 0.204 RESID 121 (M): CB 32.990 32.990 32.285 0.705 RESID 121 (M): H 7.690 7.690 8.007 -0.317 RESID 122 (F): N 119.500 119.500 117.577 1.923 RESID 122 (F): HA 4.390 4.390 4.080 0.310 RESID 122 (F): CA 59.720 59.720 61.462 -1.742 RESID 122 (F): CB 38.260 38.260 37.920 0.339 RESID 122 (F): H 8.470 8.470 7.714 0.756 RESID 123 (A): N 122.250 122.250 120.600 1.650 RESID 123 (A): HA 4.200 4.200 4.048 0.152 RESID 123 (A): CA 54.340 54.340 54.555 -0.215 RESID 123 (A): CB 19.140 19.140 18.430 0.710 RESID 123 (A): H 8.360 8.360 7.648 0.712 RESID 124 (Q): N 117.120 117.120 117.865 -0.745 RESID 124 (Q): HA 4.150 4.150 3.962 0.188 RESID 124 (Q): CA 57.170 57.170 58.275 -1.105 RESID 124 (Q): CB 29.040 29.040 28.739 0.301 RESID 124 (Q): H 7.720 7.720 8.128 -0.408 RESID 125 (A): N 122.810 122.810 122.480 0.330 RESID 125 (A): HA 4.210 4.210 4.000 0.210 RESID 125 (A): CA 53.650 53.650 54.920 -1.270 RESID 125 (A): CB 18.960 18.960 18.148 0.812 RESID 125 (A): H 7.890 7.890 7.973 -0.083 RESID 126 (S): N 113.750 113.750 114.704 -0.954 RESID 126 (S): HA 4.360 4.360 4.110 0.250 RESID 126 (S): CA 59.090 59.090 61.760 -2.670 RESID 126 (S): CB 63.850 63.850 62.644 1.206 RESID 126 (S): H 7.980 7.980 7.859 0.121 RESID 127 (A): N 124.960 124.960 122.348 2.612 RESID 127 (A): HA 4.240 4.240 4.140 0.100 RESID 127 (A): CA 53.170 53.170 53.882 -0.712 RESID 127 (A): CB 19.010 19.010 18.141 0.869 RESID 127 (A): H 7.960 7.960 7.569 0.391 RESID 128 (N): N 116.910 116.910 116.111 0.799 RESID 128 (N): HA 4.630 4.630 4.515 0.115 RESID 128 (N): CA 53.550 53.550 55.322 -1.772 RESID 128 (N): CB 39.180 39.180 38.281 0.899 RESID 128 (N): H 8.100 8.100 7.962 0.138 RESID 129 (D): N 120.680 120.680 119.085 1.595 RESID 129 (D): HA 4.530 4.530 4.411 0.119 RESID 129 (D): CA 54.700 54.700 56.423 -1.723 RESID 129 (D): CB 41.150 41.150 40.767 0.383 RESID 129 (D): H 8.110 8.110 7.609 0.501 RESID 130 (V): N 119.670 119.670 118.485 1.185 RESID 130 (V): HA 3.870 3.870 3.893 -0.023 RESID 130 (V): CA 63.170 63.170 64.040 -0.870 RESID 130 (V): CB 32.410 32.410 32.786 -0.376 RESID 130 (V): H 7.860 7.860 7.532 0.328 RESID 131 (Y): N 122.030 122.030 112.231 9.799 RESID 131 (Y): HA 4.470 4.470 4.612 -0.142 RESID 131 (Y): CA 58.090 58.090 56.263 1.827 RESID 131 (Y): CB 38.450 38.450 39.267 -0.817 RESID 131 (Y): H 8.040 8.040 7.665 0.375 RESID 132 (A): N 124.840 124.840 123.894 0.946 RESID 132 (A): HA 4.220 4.220 4.382 -0.162 RESID 132 (A): CA 52.840 52.840 51.809 1.031 RESID 132 (A): CB 19.240 19.240 18.509 0.730 RESID 132 (A): H 7.920 7.920 8.588 -0.668 RESID 133 (S): N 114.780 114.780 118.821 -4.041 RESID 133 (S): HA 4.340 4.340 4.411 -0.071 RESID 133 (S): CA 58.410 58.410 58.739 -0.329 RESID 133 (S): CB 64.040 64.040 63.841 0.199 RESID 133 (S): H 8.100 8.100 8.412 -0.312 N HA C CA CB H RESID 4 (Q): 0.958 -0.312 ----- 0.955 -0.968 0.341 RESID 5 (A): 0.531 -0.326 ----- 1.407 -1.840 0.096 RESID 6 (N): 2.695 -0.067 ----- -1.081 -0.891 -0.128 RESID 7 (T): 5.381 0.347 ----- -2.141 -0.152 0.351 RESID 8 (P): ----- -0.335 ----- ----- ----- ----- RESID 9 (W): 0.307 0.217 ----- -3.909 0.942 0.550 RESID 10 (S): -3.831 0.407 ----- -0.469 0.277 -0.025 RESID 11 (S): -0.765 -0.139 ----- 0.014 0.542 0.334 RESID 12 (K): -2.851 -0.108 ----- 1.157 -0.249 -0.784 RESID 13 (A): -2.380 0.241 ----- -0.365 -0.110 0.353 RESID 14 (N): 2.503 -0.065 ----- 0.819 0.969 -0.395 RESID 15 (A): 1.714 0.350 ----- 0.819 1.090 0.650 RESID 16 (D): -1.459 0.115 ----- 0.354 1.732 0.109 RESID 17 (A): -0.942 0.089 ----- 0.086 0.076 0.055 RESID 18 (F): 1.933 -0.366 ----- 0.680 0.448 1.049 RESID 19 (I): 0.550 0.228 ----- -0.005 -0.211 0.742 RESID 20 (N): -2.395 -0.041 ----- 0.764 0.466 -0.246 RESID 21 (S): 0.925 -0.133 ----- 1.552 -0.030 -0.157 RESID 22 (F): 0.960 -0.207 ----- -0.470 -0.588 1.064 RESID 23 (I): 0.217 -0.494 ----- -0.936 -0.719 0.691 RESID 24 (S): -0.465 -0.041 ----- 0.581 -0.223 -0.005 RESID 25 (A): -0.613 0.017 ----- 0.826 -0.270 0.400 RESID 26 (A): -0.441 -0.088 ----- 1.152 -2.031 0.564 RESID 27 (S): 3.732 -0.070 ----- 1.041 -0.476 0.036 RESID 28 (N): 0.584 -0.295 ----- 1.660 -0.308 -0.040 RESID 29 (T): -6.542 -0.160 ----- -0.715 1.787 -0.195 RESID 30 (G): -0.281 ----- ----- 0.628 ----- -0.583 RESID 31 (S): 0.896 -0.295 ----- 2.010 -0.076 0.277 RESID 32 (F): -3.178 0.339 ----- -1.790 3.851 0.337 RESID 33 (S): 1.315 0.055 ----- -1.222 0.644 1.087 RESID 34 (Q): -0.486 0.015 ----- -0.003 -0.356 0.066 RESID 35 (D): -0.420 0.027 ----- 0.228 0.442 0.429 RESID 36 (Q): 0.527 -0.188 ----- 1.617 1.166 0.204 RESID 37 (M): -1.744 0.243 ----- -2.679 -3.042 0.083 RESID 38 (E): 3.386 -0.045 ----- 0.662 0.215 0.514 RESID 39 (N): 0.657 0.047 ----- 0.434 -0.117 0.240 RESID 40 (M): 3.215 -0.231 ----- 0.775 1.733 1.048 RESID 41 (S): 1.843 ----- ----- 1.619 ----- 0.151 RESID 42 (L): 4.521 -0.604 ----- 2.803 ----- 0.617 RESID 43 (I): 4.056 -0.222 ----- -2.557 1.927 0.242 RESID 44 (G): -3.714 ----- ----- 1.252 ----- 0.021 RESID 45 (N): -4.067 -0.029 ----- 0.228 -1.003 -0.172 RESID 46 (T): 0.909 0.311 ----- -3.418 1.312 0.425 RESID 47 (L): -0.763 ----- ----- 5.077 0.363 0.070 RESID 48 (M): 6.845 0.110 ----- 0.828 ----- 0.542 RESID 49 (A): ----- 0.123 ----- -2.141 1.328 -0.400 RESID 50 (A): 2.442 0.048 ----- 0.358 0.012 -0.063 RESID 51 (M): 1.327 ----- ----- 0.956 -3.329 0.672 RESID 52 (D): 0.839 -0.057 ----- -0.050 0.833 -0.174 RESID 53 (N): -1.196 0.085 ----- -0.900 0.565 -0.141 RESID 54 (M): 2.362 -0.039 ----- 1.012 0.671 0.501 RESID 55 (G): 3.077 ----- ----- 1.081 ----- 0.244 RESID 56 (G): 0.696 ----- ----- 0.460 ----- -0.163 RESID 57 (R): 2.333 -0.258 ----- 0.617 -1.225 -0.107 RESID 58 (I): 0.709 -0.470 ----- 2.225 -1.888 -0.236 RESID 59 (T): 0.301 -0.084 ----- -0.154 -1.450 -1.037 RESID 61 (S): ----- 0.061 ----- -0.413 ----- ----- RESID 62 (K): 1.659 ----- ----- 1.216 ----- -0.044 RESID 63 (L): -2.332 -0.160 ----- 0.039 -0.368 -0.591 RESID 64 (Q): -2.224 0.245 ----- -0.220 0.529 -0.861 RESID 65 (A): 0.420 -0.089 ----- 0.539 -0.722 0.079 RESID 66 (L): ----- -0.348 ----- -0.084 -1.748 -0.279 RESID 67 (D): -0.380 0.201 ----- 0.979 0.532 -0.353 RESID 68 (M): -0.968 -0.485 ----- -1.213 ----- 0.455 RESID 69 (A): 1.918 0.028 ----- 0.058 -0.374 0.243 RESID 70 (F): -0.994 -0.040 ----- 0.832 0.889 -0.575 RESID 71 (A): -0.902 -0.203 ----- 0.478 1.538 1.174 RESID 72 (S): -4.324 -0.282 ----- 0.423 -0.381 0.133 RESID 73 (S): -1.428 -0.029 ----- 1.244 -0.251 -1.266 RESID 74 (V): -1.463 -0.080 ----- 1.428 -0.236 0.446 RESID 75 (A): -0.118 -0.093 ----- -0.006 -0.313 0.376 RESID 76 (Q): 0.733 0.544 ----- -0.654 ----- 1.601 RESID 77 (I): ----- 0.091 ----- -0.689 0.684 -0.192 RESID 78 (A): 1.320 -0.373 ----- 0.524 0.024 0.672 RESID 79 (A): -4.666 0.222 ----- -1.057 1.360 -0.507 RESID 80 (S): 0.966 0.045 ----- 1.483 0.899 -0.311 RESID 81 (Q): 0.352 0.277 ----- -1.543 0.627 -0.200 RESID 82 (G): 1.497 ----- ----- 0.299 ----- -0.044 RESID 83 (G): 0.073 ----- ----- 1.353 ----- 0.497 RESID 84 (D): 2.272 0.010 ----- -0.357 0.402 0.065 RESID 85 (L): -0.196 -0.294 ----- 0.763 -0.415 0.145 RESID 86 (G): 3.935 ----- ----- 0.631 ----- 0.627 RESID 87 (V): 0.639 -0.058 ----- 1.458 -0.054 -0.101 RESID 88 (T): 0.625 -0.184 ----- -0.896 0.612 0.361 RESID 89 (T): 0.000 0.231 ----- 0.318 ----- 0.834 RESID 90 (N): -0.170 -0.086 ----- -0.127 -0.461 0.030 RESID 91 (A): -0.877 0.235 ----- 0.298 -0.177 -0.337 RESID 92 (I): -0.735 0.208 ----- -1.769 ----- -0.513 RESID 93 (A): -0.554 -0.004 ----- 0.364 0.161 -0.315 RESID 94 (D): 2.289 0.077 ----- 0.297 -0.054 0.477 RESID 95 (A): 2.908 0.147 ----- 0.602 -0.136 1.114 RESID 96 (L): -0.832 -0.293 ----- -0.144 1.024 0.490 RESID 97 (T): 1.728 0.329 ----- 1.985 0.270 -0.216 RESID 98 (S): -2.366 -0.081 ----- 0.003 -0.080 0.088 RESID 99 (A): -0.537 0.310 ----- 0.534 0.533 0.179 RESID 100 (F): -0.942 -0.036 ----- 2.405 0.529 1.162 RESID 101 (Y): 4.555 -0.452 ----- 2.886 0.113 1.606 RESID 102 (Q): -1.207 -0.256 ----- 0.327 0.494 -0.157 RESID 103 (T): -0.696 -0.191 ----- -0.883 -0.517 -0.377 RESID 104 (T): -1.033 -0.067 ----- 0.403 -0.888 0.409 RESID 105 (G): -1.947 ----- ----- 0.298 ----- -0.162 RESID 106 (V): 0.886 -0.231 ----- 0.330 0.232 -0.313 RESID 107 (V): 9.121 -0.057 ----- 0.826 4.519 0.410 RESID 108 (N): ----- ----- ----- 0.630 -0.415 ----- RESID 109 (S): -1.725 -0.100 ----- -1.154 -0.859 -0.176 RESID 110 (R): 1.988 -0.119 ----- -0.019 -0.622 0.119 RESID 111 (F): 0.453 -0.298 ----- 0.190 -0.399 -0.053 RESID 112 (I): -2.829 0.010 ----- -0.335 -0.097 -1.728 RESID 113 (S): 0.645 -0.058 ----- 0.435 -0.007 0.265 RESID 114 (E): 0.063 -0.002 ----- 0.411 -0.231 1.038 RESID 115 (I): 0.360 0.014 ----- -0.098 -1.046 0.260 RESID 116 (R): -1.772 -0.081 ----- 0.691 0.076 -0.167 RESID 117 (S): 0.357 -0.077 ----- 0.357 -0.343 0.211 RESID 118 (L): -0.311 -0.009 ----- 0.034 0.688 0.747 RESID 119 (I): 0.146 -0.390 ----- 0.695 0.363 -0.369 RESID 120 (G): -3.355 ----- ----- 0.681 ----- 0.451 RESID 121 (M): -2.038 -0.090 ----- 0.204 0.705 -0.317 RESID 122 (F): 1.923 0.310 ----- -1.742 0.339 0.756 RESID 123 (A): 1.650 0.152 ----- -0.215 0.710 0.712 RESID 124 (Q): -0.745 0.188 ----- -1.105 0.301 -0.408 RESID 125 (A): 0.330 0.210 ----- -1.270 0.812 -0.083 RESID 126 (S): -0.954 0.250 ----- -2.670 1.206 0.121 RESID 127 (A): 2.612 0.100 ----- -0.712 0.869 0.391 RESID 128 (N): 0.799 0.115 ----- -1.772 0.899 0.138 RESID 129 (D): 1.595 0.119 ----- -1.723 0.383 0.501 RESID 130 (V): 1.185 -0.023 ----- -0.870 -0.376 0.328 RESID 131 (Y): 9.799 -0.142 ----- 1.827 -0.817 0.375 RESID 132 (A): 0.946 -0.162 ----- 1.031 0.730 -0.668 RESID 133 (S): -4.041 -0.071 ----- -0.329 0.199 -0.312 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 124 Average Difference: -0.318 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 133 Average Difference: 0.014 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 129 Average Difference: -0.179 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 110 Average Difference: -0.125 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 127 Average Difference: -0.140 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 108.772 -0.622 RESID 3 (G): CA 45.500 45.500 45.568 -0.068 RESID 3 (G): H 8.270 8.270 8.671 -0.401 RESID 4 (Q): N 119.700 119.700 119.224 0.476 RESID 4 (Q): HA 4.210 4.210 4.131 0.079 RESID 4 (Q): CA 55.900 55.900 56.864 -0.964 RESID 4 (Q): CB 29.490 29.490 28.975 0.515 RESID 4 (Q): H 8.140 8.140 8.066 0.074 RESID 5 (A): N 124.130 124.130 119.884 4.246 RESID 5 (A): HA 4.170 4.170 4.432 -0.262 RESID 5 (A): CA 52.880 52.880 51.841 1.039 RESID 5 (A): CB 19.220 19.220 20.885 -1.665 RESID 5 (A): H 8.180 8.180 7.298 0.882 RESID 6 (N): N 118.550 118.550 117.365 1.185 RESID 6 (N): HA 4.500 4.500 4.764 -0.264 RESID 6 (N): CA 52.600 52.600 52.682 -0.082 RESID 6 (N): CB 37.980 37.980 38.565 -0.585 RESID 6 (N): H 8.340 8.340 8.563 -0.223 RESID 7 (T): N 115.300 115.300 111.498 3.802 RESID 7 (T): HA 4.580 4.580 4.384 0.196 RESID 7 (T): CA 56.790 56.790 57.693 -0.903 RESID 7 (T): CB 69.250 69.250 70.391 -1.141 RESID 7 (T): H 7.480 7.480 7.073 0.407 RESID 8 (P): HA 3.830 3.830 4.148 -0.318 RESID 9 (W): N 113.180 113.180 115.214 -2.034 RESID 9 (W): HA 4.810 4.810 4.356 0.454 RESID 9 (W): CA 52.900 52.900 58.214 -5.314 RESID 9 (W): CB 28.760 28.760 27.245 1.515 RESID 9 (W): H 7.190 7.190 6.790 0.400 RESID 10 (S): N 110.440 110.440 114.750 -4.310 RESID 10 (S): HA 4.710 4.710 4.213 0.497 RESID 10 (S): CA 59.760 59.760 59.974 -0.214 RESID 10 (S): CB 63.220 63.220 62.761 0.459 RESID 10 (S): H 7.200 7.200 7.210 -0.010 RESID 11 (S): N 112.000 112.000 113.932 -1.932 RESID 11 (S): HA 4.520 4.520 4.514 0.006 RESID 11 (S): CA 56.930 56.930 56.652 0.278 RESID 11 (S): CB 65.850 65.850 64.648 1.202 RESID 11 (S): H 7.460 7.460 7.272 0.188 RESID 12 (K): N 120.310 120.310 128.843 -8.533 RESID 12 (K): HA 3.940 3.940 3.985 -0.045 RESID 12 (K): CA 60.630 60.630 60.001 0.629 RESID 12 (K): CB 32.100 32.100 32.528 -0.428 RESID 12 (K): H 7.990 7.990 8.932 -0.942 RESID 13 (A): N 119.830 119.830 121.074 -1.244 RESID 13 (A): HA 4.160 4.160 4.256 -0.096 RESID 13 (A): CA 55.080 55.080 54.812 0.268 RESID 13 (A): CB 18.150 18.150 18.544 -0.394 RESID 13 (A): H 8.360 8.360 8.079 0.281 RESID 14 (N): N 119.060 119.060 116.733 2.327 RESID 14 (N): HA 4.360 4.360 4.391 -0.031 RESID 14 (N): CA 56.140 56.140 55.834 0.306 RESID 14 (N): CB 38.290 38.290 38.042 0.248 RESID 14 (N): H 7.960 7.960 8.208 -0.248 RESID 15 (A): N 125.510 125.510 122.833 2.677 RESID 15 (A): HA 4.340 4.340 4.020 0.320 RESID 15 (A): CA 55.870 55.870 54.987 0.883 RESID 15 (A): CB 19.550 19.550 18.395 1.155 RESID 15 (A): H 8.440 8.440 8.303 0.137 RESID 16 (D): N 118.080 118.080 119.091 -1.011 RESID 16 (D): HA 4.360 4.360 4.246 0.114 RESID 16 (D): CA 57.350 57.350 57.106 0.244 RESID 16 (D): CB 42.310 42.310 39.861 2.450 RESID 16 (D): H 8.390 8.390 7.892 0.498 RESID 17 (A): N 120.350 120.350 121.762 -1.412 RESID 17 (A): HA 4.110 4.110 4.018 0.092 RESID 17 (A): CA 55.100 55.100 54.751 0.349 RESID 17 (A): CB 18.280 18.280 18.486 -0.206 RESID 17 (A): H 7.650 7.650 7.545 0.105 RESID 18 (F): N 121.310 121.310 119.712 1.598 RESID 18 (F): HA 3.770 3.770 4.060 -0.290 RESID 18 (F): CA 62.180 62.180 61.643 0.537 RESID 18 (F): CB 39.620 39.620 39.361 0.259 RESID 18 (F): H 8.650 8.650 7.983 0.667 RESID 19 (I): N 119.770 119.770 119.472 0.298 RESID 19 (I): HA 3.460 3.460 3.229 0.231 RESID 19 (I): CA 65.010 65.010 65.222 -0.212 RESID 19 (I): CB 37.210 37.210 37.632 -0.422 RESID 19 (I): H 8.920 8.920 8.499 0.421 RESID 20 (N): N 116.910 116.910 118.700 -1.790 RESID 20 (N): HA 4.370 4.370 4.470 -0.100 RESID 20 (N): CA 57.100 57.100 56.419 0.681 RESID 20 (N): CB 38.330 38.330 38.337 -0.007 RESID 20 (N): H 8.440 8.440 8.853 -0.413 RESID 21 (S): N 117.000 117.000 116.880 0.120 RESID 21 (S): HA 4.120 4.120 4.129 -0.009 RESID 21 (S): CA 62.690 62.690 61.453 1.237 RESID 21 (S): CB 62.800 62.800 63.005 -0.205 RESID 21 (S): H 8.130 8.130 8.393 -0.263 RESID 22 (F): N 124.180 124.180 123.337 0.843 RESID 22 (F): HA 3.970 3.970 4.305 -0.335 RESID 22 (F): CA 60.920 60.920 61.262 -0.342 RESID 22 (F): CB 38.380 38.380 39.089 -0.709 RESID 22 (F): H 8.530 8.530 7.530 1.000 RESID 23 (I): N 120.160 120.160 121.000 -0.840 RESID 23 (I): HA 3.030 3.030 3.744 -0.714 RESID 23 (I): CA 64.560 64.560 63.433 1.127 RESID 23 (I): CB 37.200 37.200 36.784 0.416 RESID 23 (I): H 8.600 8.600 8.553 0.047 RESID 24 (S): N 114.900 114.900 115.987 -1.087 RESID 24 (S): HA 4.050 4.050 4.091 -0.041 RESID 24 (S): CA 61.790 61.790 61.459 0.331 RESID 24 (S): CB 62.840 62.840 63.033 -0.193 RESID 24 (S): H 7.890 7.890 8.560 -0.670 RESID 25 (A): N 123.190 123.190 124.362 -1.172 RESID 25 (A): HA 4.080 4.080 4.099 -0.019 RESID 25 (A): CA 55.170 55.170 54.145 1.025 RESID 25 (A): CB 18.210 18.210 18.514 -0.304 RESID 25 (A): H 8.100 8.100 7.633 0.467 RESID 26 (A): N 122.040 122.040 122.788 -0.748 RESID 26 (A): HA 4.100 4.100 4.161 -0.061 RESID 26 (A): CA 55.550 55.550 54.449 1.101 RESID 26 (A): CB 16.390 16.390 18.311 -1.921 RESID 26 (A): H 8.850 8.850 8.450 0.400 RESID 27 (S): N 116.720 116.720 112.558 4.162 RESID 27 (S): HA 4.160 4.160 4.273 -0.113 RESID 27 (S): CA 62.110 62.110 60.735 1.375 RESID 27 (S): CB 62.930 62.930 63.441 -0.511 RESID 27 (S): H 8.550 8.550 8.433 0.117 RESID 28 (N): N 117.810 117.810 117.473 0.337 RESID 28 (N): HA 4.590 4.590 4.873 -0.283 RESID 28 (N): CA 54.810 54.810 53.192 1.618 RESID 28 (N): CB 39.030 39.030 39.509 -0.479 RESID 28 (N): H 7.680 7.680 7.788 -0.108 RESID 29 (T): N 109.080 109.080 115.202 -6.122 RESID 29 (T): HA 4.170 4.170 4.320 -0.150 RESID 29 (T): CA 64.530 64.530 65.137 -0.607 RESID 29 (T): CB 71.260 71.260 69.580 1.680 RESID 29 (T): H 7.570 7.570 7.631 -0.061 RESID 30 (G): N 108.750 108.750 109.045 -0.295 RESID 30 (G): CA 46.210 46.210 45.590 0.620 RESID 30 (G): H 7.550 7.550 7.998 -0.448 RESID 31 (S): N 114.870 114.870 114.926 -0.056 RESID 31 (S): HA 4.120 4.120 4.475 -0.355 RESID 31 (S): CA 59.750 59.750 58.025 1.725 RESID 31 (S): CB 64.020 64.020 64.245 -0.225 RESID 31 (S): H 7.820 7.820 7.757 0.063 RESID 32 (F): N 117.840 117.840 119.626 -1.786 RESID 32 (F): HA 4.860 4.860 4.475 0.385 RESID 32 (F): CA 56.460 56.460 58.168 -1.708 RESID 32 (F): CB 41.230 41.230 37.420 3.810 RESID 32 (F): H 8.140 8.140 7.642 0.498 RESID 33 (S): N 120.050 120.050 118.545 1.505 RESID 33 (S): HA 4.470 4.470 4.398 0.072 RESID 33 (S): CA 56.880 56.880 57.823 -0.943 RESID 33 (S): CB 65.740 65.740 64.772 0.968 RESID 33 (S): H 9.410 9.410 8.375 1.035 RESID 34 (Q): N 121.440 121.440 122.690 -1.250 RESID 34 (Q): HA 3.980 3.980 4.005 -0.025 RESID 34 (Q): CA 59.610 59.610 59.507 0.103 RESID 34 (Q): CB 28.160 28.160 28.702 -0.542 RESID 34 (Q): H 9.000 9.000 8.870 0.130 RESID 35 (D): N 118.150 118.150 117.855 0.295 RESID 35 (D): HA 4.370 4.370 4.433 -0.063 RESID 35 (D): CA 57.470 57.470 56.969 0.501 RESID 35 (D): CB 41.150 41.150 40.308 0.842 RESID 35 (D): H 8.390 8.390 7.928 0.462 RESID 36 (Q): N 118.280 118.280 118.345 -0.065 RESID 36 (Q): HA 3.990 3.990 4.214 -0.224 RESID 36 (Q): CA 59.370 59.370 57.785 1.585 RESID 36 (Q): CB 29.930 29.930 28.643 1.287 RESID 36 (Q): H 7.690 7.690 7.840 -0.150 RESID 37 (M): N 117.430 117.430 119.489 -2.059 RESID 37 (M): HA 4.260 4.260 3.985 0.275 RESID 37 (M): CA 56.600 56.600 59.527 -2.927 RESID 37 (M): CB 29.410 29.410 32.361 -2.951 RESID 37 (M): H 8.320 8.320 8.352 -0.032 RESID 38 (E): N 122.270 122.270 120.102 2.168 RESID 38 (E): HA 3.990 3.990 3.868 0.122 RESID 38 (E): CA 59.610 59.610 59.780 -0.170 RESID 38 (E): CB 29.090 29.090 29.622 -0.532 RESID 38 (E): H 8.480 8.480 7.926 0.554 RESID 39 (N): N 119.510 119.510 117.453 2.057 RESID 39 (N): HA 4.480 4.480 4.404 0.076 RESID 39 (N): CA 56.050 56.050 55.766 0.284 RESID 39 (N): CB 37.780 37.780 38.120 -0.340 RESID 39 (N): H 7.910 7.910 7.543 0.367 RESID 40 (M): N 121.400 121.400 116.902 4.498 RESID 40 (M): HA 3.810 3.810 4.017 -0.207 RESID 40 (M): CA 59.960 59.960 59.495 0.466 RESID 40 (M): CB 34.010 34.010 32.331 1.679 RESID 40 (M): H 8.570 8.570 7.626 0.944 RESID 41 (S): N 115.230 115.230 113.534 1.696 RESID 41 (S): CA 61.850 61.850 60.517 1.333 RESID 41 (S): H 7.970 7.970 7.555 0.415 RESID 42 (L): N 123.360 123.360 120.373 2.987 RESID 42 (L): HA 3.710 3.710 4.315 -0.605 RESID 42 (L): CA 58.180 58.180 55.768 2.412 RESID 42 (L): H 8.160 8.160 7.524 0.636 RESID 43 (I): N 120.360 120.360 117.078 3.282 RESID 43 (I): HA 4.170 4.170 4.177 -0.007 RESID 43 (I): CA 56.880 56.880 60.393 -3.513 RESID 43 (I): CB 42.050 42.050 40.008 2.042 RESID 43 (I): H 7.890 7.890 7.563 0.327 RESID 44 (G): N 108.000 108.000 113.618 -5.618 RESID 44 (G): CA 48.330 48.330 46.385 1.946 RESID 44 (G): H 8.620 8.620 8.678 -0.058 RESID 45 (N): N 119.280 119.280 121.860 -2.580 RESID 45 (N): HA 4.410 4.410 4.459 -0.049 RESID 45 (N): CA 56.450 56.450 55.803 0.647 RESID 45 (N): CB 37.470 37.470 38.440 -0.970 RESID 45 (N): H 8.220 8.220 8.430 -0.210 RESID 46 (T): N 117.950 117.950 116.733 1.217 RESID 46 (T): HA 4.350 4.350 4.046 0.304 RESID 46 (T): CA 62.540 62.540 65.844 -3.304 RESID 46 (T): CB 69.950 69.950 68.659 1.291 RESID 46 (T): H 8.030 8.030 8.125 -0.095 RESID 47 (L): N 122.190 122.190 120.882 1.308 RESID 47 (L): CA 62.620 62.620 57.692 4.928 RESID 47 (L): CB 41.990 41.990 41.661 0.329 RESID 47 (L): H 7.910 7.910 7.627 0.283 RESID 48 (M): N 124.700 124.700 116.787 7.913 RESID 48 (M): HA 4.120 4.120 4.163 -0.043 RESID 48 (M): CA 59.230 59.230 57.512 1.718 RESID 48 (M): H 8.250 8.250 7.592 0.658 RESID 49 (A): HA 4.170 4.170 4.248 -0.078 RESID 49 (A): CA 52.590 52.590 54.587 -1.997 RESID 49 (A): CB 19.440 19.440 18.143 1.297 RESID 49 (A): H 7.580 7.580 7.445 0.135 RESID 50 (A): N 123.320 123.320 120.789 2.531 RESID 50 (A): HA 4.140 4.140 4.343 -0.203 RESID 50 (A): CA 54.850 54.850 54.547 0.303 RESID 50 (A): CB 18.140 18.140 18.575 -0.435 RESID 50 (A): H 7.860 7.860 7.937 -0.077 RESID 51 (M): N 119.320 119.320 116.635 2.685 RESID 51 (M): CA 59.580 59.580 59.130 0.450 RESID 51 (M): CB 29.030 29.030 31.746 -2.716 RESID 51 (M): H 8.390 8.390 7.584 0.806 RESID 52 (D): N 119.990 119.990 120.116 -0.126 RESID 52 (D): HA 4.460 4.460 4.412 0.048 RESID 52 (D): CA 56.660 56.660 57.184 -0.524 RESID 52 (D): CB 40.860 40.860 39.775 1.085 RESID 52 (D): H 7.860 7.860 7.912 -0.052 RESID 53 (N): N 117.480 117.480 117.954 -0.474 RESID 53 (N): HA 4.620 4.620 4.501 0.119 RESID 53 (N): CA 54.400 54.400 55.013 -0.613 RESID 53 (N): CB 39.160 39.160 38.455 0.705 RESID 53 (N): H 7.850 7.850 7.941 -0.091 RESID 54 (M): N 118.520 118.520 115.541 2.979 RESID 54 (M): HA 4.250 4.250 4.234 0.016 RESID 54 (M): CA 57.250 57.250 56.374 0.876 RESID 54 (M): CB 33.180 33.180 32.534 0.646 RESID 54 (M): H 7.780 7.780 7.863 -0.083 RESID 55 (G): N 107.550 107.550 103.774 3.776 RESID 55 (G): CA 46.270 46.270 44.941 1.329 RESID 55 (G): H 7.980 7.980 7.704 0.276 RESID 56 (G): N 107.940 107.940 107.705 0.235 RESID 56 (G): CA 45.440 45.440 44.944 0.496 RESID 56 (G): H 8.380 8.380 8.497 -0.117 RESID 57 (R): N 121.290 121.290 119.274 2.016 RESID 57 (R): HA 4.420 4.420 4.689 -0.269 RESID 57 (R): CA 55.310 55.310 54.681 0.629 RESID 57 (R): CB 30.330 30.330 31.643 -1.313 RESID 57 (R): H 7.820 7.820 7.950 -0.130 RESID 58 (I): N 124.370 124.370 123.963 0.407 RESID 58 (I): HA 3.980 3.980 4.426 -0.446 RESID 58 (I): CA 62.090 62.090 59.383 2.707 RESID 58 (I): CB 37.880 37.880 39.634 -1.754 RESID 58 (I): H 8.340 8.340 8.563 -0.223 RESID 59 (T): N 116.580 116.580 116.641 -0.061 RESID 59 (T): HA 4.770 4.770 4.905 -0.135 RESID 59 (T): CA 58.630 58.630 58.425 0.205 RESID 59 (T): CB 69.270 69.270 69.792 -0.522 RESID 59 (T): H 6.790 6.790 8.144 -1.354 RESID 61 (S): HA 4.290 4.290 4.312 -0.022 RESID 61 (S): CA 61.130 61.130 61.166 -0.035 RESID 62 (K): N 124.450 124.450 122.792 1.658 RESID 62 (K): CA 59.700 59.700 59.165 0.535 RESID 62 (K): H 7.580 7.580 7.623 -0.043 RESID 63 (L): N 118.100 118.100 119.263 -1.163 RESID 63 (L): HA 3.920 3.920 4.037 -0.117 RESID 63 (L): CA 58.270 58.270 57.813 0.457 RESID 63 (L): CB 41.220 41.220 41.414 -0.194 RESID 63 (L): H 7.830 7.830 7.806 0.024 RESID 64 (Q): N 116.980 116.980 119.165 -2.185 RESID 64 (Q): HA 4.070 4.070 4.070 -0.000 RESID 64 (Q): CA 58.850 58.850 58.999 -0.149 RESID 64 (Q): CB 28.710 28.710 28.476 0.234 RESID 64 (Q): H 7.840 7.840 7.936 -0.096 RESID 65 (A): N 121.530 121.530 121.175 0.355 RESID 65 (A): HA 4.040 4.040 4.095 -0.055 RESID 65 (A): CA 55.270 55.270 54.895 0.375 RESID 65 (A): CB 17.700 17.700 18.764 -1.064 RESID 65 (A): H 7.510 7.510 7.471 0.039 RESID 66 (L): HA 3.600 3.600 4.025 -0.425 RESID 66 (L): CA 58.030 58.030 57.972 0.058 RESID 66 (L): CB 39.950 39.950 41.354 -1.404 RESID 66 (L): H 7.660 7.660 7.783 -0.123 RESID 67 (D): N 119.370 119.370 119.756 -0.386 RESID 67 (D): HA 4.410 4.410 4.171 0.239 RESID 67 (D): CA 58.340 58.340 56.881 1.459 RESID 67 (D): CB 40.740 40.740 39.727 1.013 RESID 67 (D): H 8.470 8.470 8.891 -0.421 RESID 68 (M): N 116.880 116.880 119.024 -2.144 RESID 68 (M): HA 3.780 3.780 4.188 -0.408 RESID 68 (M): CA 57.890 57.890 58.733 -0.843 RESID 68 (M): H 7.980 7.980 7.351 0.629 RESID 69 (A): N 125.040 125.040 123.341 1.699 RESID 69 (A): HA 4.080 4.080 4.217 -0.137 RESID 69 (A): CA 55.240 55.240 54.575 0.665 RESID 69 (A): CB 17.630 17.630 18.119 -0.489 RESID 69 (A): H 8.300 8.300 8.011 0.289 RESID 70 (F): N 118.720 118.720 119.243 -0.523 RESID 70 (F): HA 3.930 3.930 3.972 -0.042 RESID 70 (F): CA 62.040 62.040 61.708 0.332 RESID 70 (F): CB 39.820 39.820 39.027 0.793 RESID 70 (F): H 8.490 8.490 8.251 0.239 RESID 71 (A): N 119.680 119.680 120.476 -0.796 RESID 71 (A): HA 3.590 3.590 4.107 -0.517 RESID 71 (A): CA 55.520 55.520 55.352 0.168 RESID 71 (A): CB 19.660 19.660 18.171 1.489 RESID 71 (A): H 8.970 8.970 7.891 1.079 RESID 72 (S): N 110.850 110.850 114.174 -3.324 RESID 72 (S): HA 4.050 4.050 4.308 -0.258 RESID 72 (S): CA 62.460 62.460 61.362 1.098 RESID 72 (S): CB 62.430 62.430 62.379 0.051 RESID 72 (S): H 8.560 8.560 7.771 0.789 RESID 73 (S): N 117.780 117.780 120.147 -2.367 RESID 73 (S): HA 4.100 4.100 4.131 -0.031 RESID 73 (S): CA 62.770 62.770 62.068 0.702 RESID 73 (S): CB 62.980 62.980 63.005 -0.025 RESID 73 (S): H 7.390 7.390 8.449 -1.059 RESID 74 (V): N 120.390 120.390 121.680 -1.290 RESID 74 (V): HA 3.380 3.380 3.392 -0.012 RESID 74 (V): CA 66.800 66.800 65.210 1.590 RESID 74 (V): CB 31.120 31.120 31.294 -0.174 RESID 74 (V): H 7.980 7.980 7.363 0.617 RESID 75 (A): N 121.420 121.420 121.566 -0.146 RESID 75 (A): HA 3.850 3.850 3.900 -0.050 RESID 75 (A): CA 55.330 55.330 55.288 0.042 RESID 75 (A): CB 17.980 17.980 18.065 -0.085 RESID 75 (A): H 8.380 8.380 7.896 0.484 RESID 76 (Q): N 118.530 118.530 117.998 0.532 RESID 76 (Q): HA 4.080 4.080 3.192 0.888 RESID 76 (Q): CA 57.910 57.910 58.053 -0.143 RESID 76 (Q): H 8.890 8.890 7.179 1.711 RESID 77 (I): HA 3.650 3.650 3.566 0.084 RESID 77 (I): CA 64.500 64.500 64.777 -0.277 RESID 77 (I): CB 38.410 38.410 37.844 0.566 RESID 77 (I): H 7.330 7.330 7.395 -0.065 RESID 78 (A): N 122.510 122.510 120.871 1.639 RESID 78 (A): HA 3.930 3.930 4.325 -0.395 RESID 78 (A): CA 55.190 55.190 54.577 0.613 RESID 78 (A): CB 18.680 18.680 18.777 -0.097 RESID 78 (A): H 8.530 8.530 7.805 0.725 RESID 79 (A): N 116.840 116.840 121.581 -4.741 RESID 79 (A): HA 4.240 4.240 4.011 0.229 RESID 79 (A): CA 53.550 53.550 54.637 -1.087 RESID 79 (A): CB 19.380 19.380 17.978 1.402 RESID 79 (A): H 8.040 8.040 8.326 -0.286 RESID 80 (S): N 113.080 113.080 112.204 0.876 RESID 80 (S): HA 4.210 4.210 4.213 -0.003 RESID 80 (S): CA 60.780 60.780 60.018 0.762 RESID 80 (S): CB 63.880 63.880 62.959 0.921 RESID 80 (S): H 7.650 7.650 7.836 -0.186 RESID 81 (Q): N 119.980 119.980 119.620 0.360 RESID 81 (Q): HA 4.360 4.360 4.094 0.266 RESID 81 (Q): CA 56.080 56.080 57.511 -1.431 RESID 81 (Q): CB 29.520 29.520 28.979 0.541 RESID 81 (Q): H 7.730 7.730 7.867 -0.137 RESID 82 (G): N 107.940 107.940 106.179 1.761 RESID 82 (G): CA 45.470 45.470 44.995 0.475 RESID 82 (G): H 7.970 7.970 8.148 -0.178 RESID 83 (G): N 108.530 108.530 108.156 0.374 RESID 83 (G): CA 45.040 45.040 44.374 0.666 RESID 83 (G): H 8.220 8.220 7.922 0.298 RESID 84 (D): N 121.660 121.660 120.825 0.835 RESID 84 (D): HA 4.570 4.570 4.524 0.046 RESID 84 (D): CA 54.090 54.090 54.049 0.041 RESID 84 (D): CB 41.620 41.620 41.521 0.099 RESID 84 (D): H 8.350 8.350 8.245 0.105 RESID 85 (L): N 128.240 128.240 128.835 -0.595 RESID 85 (L): HA 4.150 4.150 4.363 -0.213 RESID 85 (L): CA 56.950 56.950 56.357 0.593 RESID 85 (L): CB 42.000 42.000 42.358 -0.358 RESID 85 (L): H 8.730 8.730 8.619 0.111 RESID 86 (G): N 111.510 111.510 107.304 4.206 RESID 86 (G): CA 47.670 47.670 47.087 0.582 RESID 86 (G): H 8.690 8.690 8.020 0.670 RESID 87 (V): N 123.050 123.050 122.335 0.715 RESID 87 (V): HA 3.700 3.700 3.906 -0.206 RESID 87 (V): CA 66.180 66.180 64.944 1.236 RESID 87 (V): CB 32.020 32.020 31.556 0.464 RESID 87 (V): H 7.820 7.820 7.887 -0.067 RESID 88 (T): N 116.520 116.520 115.665 0.855 RESID 88 (T): HA 3.680 3.680 3.838 -0.158 RESID 88 (T): CA 66.570 66.570 67.772 -1.202 RESID 88 (T): CB 68.640 68.640 68.029 0.611 RESID 88 (T): H 8.090 8.090 7.815 0.275 RESID 89 (T): N 117.190 117.190 116.360 0.830 RESID 89 (T): HA 4.210 4.210 4.039 0.171 RESID 89 (T): CA 68.070 68.070 67.286 0.784 RESID 89 (T): H 8.520 8.520 7.708 0.812 RESID 90 (N): N 120.410 120.410 120.237 0.173 RESID 90 (N): HA 4.420 4.420 4.580 -0.160 RESID 90 (N): CA 56.150 56.150 55.782 0.368 RESID 90 (N): CB 37.880 37.880 37.758 0.122 RESID 90 (N): H 7.810 7.810 7.585 0.225 RESID 91 (A): N 123.150 123.150 124.124 -0.974 RESID 91 (A): HA 4.320 4.320 4.124 0.196 RESID 91 (A): CA 55.500 55.500 55.340 0.160 RESID 91 (A): CB 18.450 18.450 18.658 -0.208 RESID 91 (A): H 8.070 8.070 8.486 -0.416 RESID 92 (I): N 117.980 117.980 118.271 -0.291 RESID 92 (I): HA 3.940 3.940 3.657 0.283 RESID 92 (I): CA 63.520 63.520 65.057 -1.537 RESID 92 (I): H 8.260 8.260 8.760 -0.500 RESID 93 (A): N 122.650 122.650 122.951 -0.301 RESID 93 (A): HA 4.070 4.070 4.126 -0.056 RESID 93 (A): CA 56.080 56.080 55.590 0.490 RESID 93 (A): CB 18.240 18.240 18.265 -0.025 RESID 93 (A): H 8.390 8.390 8.604 -0.214 RESID 94 (D): N 122.060 122.060 119.909 2.151 RESID 94 (D): HA 4.400 4.400 4.330 0.070 RESID 94 (D): CA 57.790 57.790 57.341 0.449 RESID 94 (D): CB 40.140 40.140 40.482 -0.342 RESID 94 (D): H 8.840 8.840 8.457 0.383 RESID 95 (A): N 124.380 124.380 121.552 2.828 RESID 95 (A): HA 4.120 4.120 3.925 0.195 RESID 95 (A): CA 55.220 55.220 54.651 0.569 RESID 95 (A): CB 18.060 18.060 18.120 -0.060 RESID 95 (A): H 8.410 8.410 7.274 1.136 RESID 96 (L): N 118.530 118.530 119.839 -1.309 RESID 96 (L): HA 4.040 4.040 4.151 -0.111 RESID 96 (L): CA 58.020 58.020 57.836 0.184 RESID 96 (L): CB 43.390 43.390 41.301 2.089 RESID 96 (L): H 8.870 8.870 7.859 1.010 RESID 97 (T): N 117.790 117.790 117.005 0.785 RESID 97 (T): HA 4.540 4.540 4.080 0.460 RESID 97 (T): CA 68.730 68.730 67.938 0.793 RESID 97 (T): CB 68.650 68.650 68.859 -0.209 RESID 97 (T): H 8.450 8.450 9.061 -0.611 RESID 98 (S): N 115.210 115.210 117.403 -2.193 RESID 98 (S): HA 4.240 4.240 4.211 0.029 RESID 98 (S): CA 61.890 61.890 62.016 -0.126 RESID 98 (S): CB 63.040 63.040 62.638 0.402 RESID 98 (S): H 7.900 7.900 7.968 -0.068 RESID 99 (A): N 123.150 123.150 125.026 -1.876 RESID 99 (A): HA 4.330 4.330 3.933 0.397 RESID 99 (A): CA 55.330 55.330 54.618 0.712 RESID 99 (A): CB 18.180 18.180 17.781 0.399 RESID 99 (A): H 8.050 8.050 7.768 0.282 RESID 100 (F): N 118.170 118.170 118.717 -0.547 RESID 100 (F): HA 4.210 4.210 4.157 0.053 RESID 100 (F): CA 64.110 64.110 61.807 2.303 RESID 100 (F): CB 39.180 39.180 38.391 0.789 RESID 100 (F): H 8.630 8.630 7.754 0.876 RESID 101 (Y): N 120.660 120.660 115.641 5.019 RESID 101 (Y): HA 3.980 3.980 4.385 -0.405 RESID 101 (Y): CA 62.380 62.380 59.144 3.236 RESID 101 (Y): CB 37.680 37.680 37.313 0.367 RESID 101 (Y): H 8.530 8.530 6.875 1.655 RESID 102 (Q): N 114.920 114.920 116.651 -1.731 RESID 102 (Q): HA 4.070 4.070 4.215 -0.145 RESID 102 (Q): CA 57.860 57.860 58.090 -0.230 RESID 102 (Q): CB 29.720 29.720 29.429 0.291 RESID 102 (Q): H 8.340 8.340 8.443 -0.103 RESID 103 (T): N 108.790 108.790 109.050 -0.260 RESID 103 (T): HA 4.380 4.380 4.496 -0.116 RESID 103 (T): CA 62.550 62.550 63.842 -1.292 RESID 103 (T): CB 70.160 70.160 70.597 -0.437 RESID 103 (T): H 7.530 7.530 8.080 -0.550 RESID 104 (T): N 112.180 112.180 112.371 -0.191 RESID 104 (T): HA 4.430 4.430 4.528 -0.098 RESID 104 (T): CA 62.230 62.230 62.198 0.032 RESID 104 (T): CB 70.560 70.560 71.888 -1.328 RESID 104 (T): H 8.550 8.550 8.174 0.376 RESID 105 (G): N 109.480 109.480 111.205 -1.725 RESID 105 (G): CA 45.500 45.500 45.252 0.249 RESID 105 (G): H 8.330 8.330 8.325 0.005 RESID 106 (V): N 119.710 119.710 119.162 0.548 RESID 106 (V): HA 4.170 4.170 4.330 -0.160 RESID 106 (V): CA 60.880 60.880 60.077 0.803 RESID 106 (V): CB 35.010 35.010 34.028 0.982 RESID 106 (V): H 7.690 7.690 7.929 -0.239 RESID 107 (V): N 125.410 125.410 116.848 8.562 RESID 107 (V): HA 4.000 4.000 4.097 -0.097 RESID 107 (V): CA 63.410 63.410 62.863 0.547 RESID 107 (V): CB 36.500 36.500 32.168 4.332 RESID 107 (V): H 8.480 8.480 7.920 0.560 RESID 108 (N): CA 56.390 56.390 55.938 0.452 RESID 108 (N): CB 37.720 37.720 38.152 -0.432 RESID 109 (S): N 114.880 114.880 116.801 -1.921 RESID 109 (S): HA 4.060 4.060 4.102 -0.042 RESID 109 (S): CA 61.280 61.280 61.916 -0.636 RESID 109 (S): CB 61.880 61.880 62.673 -0.793 RESID 109 (S): H 8.400 8.400 8.591 -0.191 RESID 110 (R): N 124.470 124.470 121.942 2.528 RESID 110 (R): HA 4.040 4.040 4.122 -0.082 RESID 110 (R): CA 59.190 59.190 59.353 -0.163 RESID 110 (R): CB 29.410 29.410 29.871 -0.461 RESID 110 (R): H 7.580 7.580 8.131 -0.551 RESID 111 (F): N 120.720 120.720 119.455 1.265 RESID 111 (F): HA 4.220 4.220 4.468 -0.248 RESID 111 (F): CA 60.480 60.480 61.322 -0.842 RESID 111 (F): CB 39.500 39.500 40.172 -0.672 RESID 111 (F): H 7.470 7.470 7.608 -0.138 RESID 112 (I): N 116.540 116.540 119.651 -3.111 RESID 112 (I): HA 3.550 3.550 3.845 -0.294 RESID 112 (I): CA 65.640 65.640 65.610 0.030 RESID 112 (I): CB 37.570 37.570 37.823 -0.253 RESID 112 (I): H 7.480 7.480 9.407 -1.927 RESID 113 (S): N 115.790 115.790 115.255 0.535 RESID 113 (S): HA 3.980 3.980 4.169 -0.189 RESID 113 (S): CA 62.450 62.450 62.287 0.163 RESID 113 (S): CB 62.710 62.710 62.597 0.113 RESID 113 (S): H 8.280 8.280 8.774 -0.494 RESID 114 (E): N 122.580 122.580 121.513 1.067 RESID 114 (E): HA 3.980 3.980 4.093 -0.113 RESID 114 (E): CA 59.560 59.560 59.008 0.553 RESID 114 (E): CB 29.190 29.190 29.492 -0.302 RESID 114 (E): H 8.330 8.330 7.481 0.849 RESID 115 (I): N 120.010 120.010 120.468 -0.458 RESID 115 (I): HA 3.610 3.610 3.705 -0.095 RESID 115 (I): CA 65.060 65.060 65.706 -0.646 RESID 115 (I): CB 36.510 36.510 37.892 -1.382 RESID 115 (I): H 7.810 7.810 7.326 0.484 RESID 116 (R): N 119.620 119.620 120.889 -1.269 RESID 116 (R): HA 3.730 3.730 3.940 -0.210 RESID 116 (R): CA 61.190 61.190 60.365 0.825 RESID 116 (R): CB 30.270 30.270 30.261 0.009 RESID 116 (R): H 8.350 8.350 8.774 -0.424 RESID 117 (S): N 115.200 115.200 115.061 0.139 RESID 117 (S): HA 4.140 4.140 4.279 -0.139 RESID 117 (S): CA 61.720 61.720 61.563 0.157 RESID 117 (S): CB 62.690 62.690 63.045 -0.355 RESID 117 (S): H 7.980 7.980 7.737 0.243 RESID 118 (L): N 123.530 123.530 123.311 0.219 RESID 118 (L): HA 3.840 3.840 3.974 -0.134 RESID 118 (L): CA 58.050 58.050 57.853 0.197 RESID 118 (L): CB 42.470 42.470 41.928 0.542 RESID 118 (L): H 8.170 8.170 7.746 0.424 RESID 119 (I): N 119.100 119.100 118.847 0.253 RESID 119 (I): HA 3.510 3.510 3.993 -0.483 RESID 119 (I): CA 66.640 66.640 65.808 0.832 RESID 119 (I): CB 38.010 38.010 37.577 0.433 RESID 119 (I): H 8.380 8.380 8.851 -0.471 RESID 120 (G): N 103.740 103.740 107.157 -3.417 RESID 120 (G): CA 47.380 47.380 47.319 0.061 RESID 120 (G): H 8.170 8.170 7.828 0.342 RESID 121 (M): N 120.940 120.940 121.783 -0.843 RESID 121 (M): HA 4.070 4.070 4.307 -0.237 RESID 121 (M): CA 58.730 58.730 56.991 1.739 RESID 121 (M): CB 32.990 32.990 32.136 0.854 RESID 121 (M): H 7.690 7.690 7.301 0.389 RESID 122 (F): N 119.500 119.500 117.822 1.678 RESID 122 (F): HA 4.390 4.390 4.154 0.236 RESID 122 (F): CA 59.720 59.720 61.533 -1.813 RESID 122 (F): CB 38.260 38.260 38.172 0.088 RESID 122 (F): H 8.470 8.470 7.656 0.814 RESID 123 (A): N 122.250 122.250 121.901 0.349 RESID 123 (A): HA 4.200 4.200 4.125 0.075 RESID 123 (A): CA 54.340 54.340 54.687 -0.346 RESID 123 (A): CB 19.140 19.140 18.394 0.746 RESID 123 (A): H 8.360 8.360 8.143 0.217 RESID 124 (Q): N 117.120 117.120 117.489 -0.369 RESID 124 (Q): HA 4.150 4.150 3.909 0.241 RESID 124 (Q): CA 57.170 57.170 58.691 -1.521 RESID 124 (Q): CB 29.040 29.040 28.509 0.532 RESID 124 (Q): H 7.720 7.720 7.839 -0.119 RESID 125 (A): N 122.810 122.810 121.439 1.371 RESID 125 (A): HA 4.210 4.210 4.310 -0.100 RESID 125 (A): CA 53.650 53.650 54.490 -0.840 RESID 125 (A): CB 18.960 18.960 18.492 0.468 RESID 125 (A): H 7.890 7.890 7.386 0.504 RESID 126 (S): N 113.750 113.750 114.600 -0.850 RESID 126 (S): HA 4.360 4.360 4.253 0.107 RESID 126 (S): CA 59.090 59.090 60.654 -1.564 RESID 126 (S): CB 63.850 63.850 63.378 0.472 RESID 126 (S): H 7.980 7.980 7.782 0.198 RESID 127 (A): N 124.960 124.960 122.992 1.968 RESID 127 (A): HA 4.240 4.240 4.114 0.126 RESID 127 (A): CA 53.170 53.170 54.157 -0.987 RESID 127 (A): CB 19.010 19.010 18.180 0.830 RESID 127 (A): H 7.960 7.960 8.161 -0.201 RESID 128 (N): N 116.910 116.910 114.625 2.285 RESID 128 (N): HA 4.630 4.630 4.605 0.025 RESID 128 (N): CA 53.550 53.550 54.947 -1.397 RESID 128 (N): CB 39.180 39.180 38.623 0.557 RESID 128 (N): H 8.100 8.100 7.479 0.621 RESID 129 (D): N 120.680 120.680 118.794 1.886 RESID 129 (D): HA 4.530 4.530 4.451 0.079 RESID 129 (D): CA 54.700 54.700 56.273 -1.573 RESID 129 (D): CB 41.150 41.150 40.819 0.331 RESID 129 (D): H 8.110 8.110 7.542 0.568 RESID 130 (V): N 119.670 119.670 118.324 1.346 RESID 130 (V): HA 3.870 3.870 3.924 -0.054 RESID 130 (V): CA 63.170 63.170 63.966 -0.796 RESID 130 (V): CB 32.410 32.410 32.807 -0.397 RESID 130 (V): H 7.860 7.860 7.426 0.434 RESID 131 (Y): N 122.030 122.030 112.325 9.705 RESID 131 (Y): HA 4.470 4.470 4.565 -0.095 RESID 131 (Y): CA 58.090 58.090 56.454 1.636 RESID 131 (Y): CB 38.450 38.450 39.090 -0.640 RESID 131 (Y): H 8.040 8.040 7.310 0.730 RESID 132 (A): N 124.840 124.840 122.910 1.930 RESID 132 (A): HA 4.220 4.220 4.444 -0.224 RESID 132 (A): CA 52.840 52.840 51.471 1.369 RESID 132 (A): CB 19.240 19.240 18.853 0.387 RESID 132 (A): H 7.920 7.920 8.388 -0.468 RESID 133 (S): N 114.780 114.780 120.187 -5.407 RESID 133 (S): HA 4.340 4.340 4.194 0.146 RESID 133 (S): CA 58.410 58.410 59.329 -0.919 RESID 133 (S): CB 64.040 64.040 63.605 0.435 RESID 133 (S): H 8.100 8.100 8.413 -0.313 N HA C CA CB H RESID 4 (Q): 0.476 0.079 ----- -0.964 0.515 0.074 RESID 5 (A): 4.246 -0.262 ----- 1.039 -1.665 0.882 RESID 6 (N): 1.185 -0.264 ----- -0.082 -0.585 -0.223 RESID 7 (T): 3.802 0.196 ----- -0.903 -1.141 0.407 RESID 8 (P): ----- -0.318 ----- ----- ----- ----- RESID 9 (W): -2.034 0.454 ----- -5.314 1.515 0.400 RESID 10 (S): -4.310 0.497 ----- -0.214 0.459 -0.010 RESID 11 (S): -1.932 0.006 ----- 0.278 1.202 0.188 RESID 12 (K): -8.533 -0.045 ----- 0.629 -0.428 -0.942 RESID 13 (A): -1.244 -0.096 ----- 0.268 -0.394 0.281 RESID 14 (N): 2.327 -0.031 ----- 0.306 0.248 -0.248 RESID 15 (A): 2.677 0.320 ----- 0.883 1.155 0.137 RESID 16 (D): -1.011 0.114 ----- 0.244 2.450 0.498 RESID 17 (A): -1.412 0.092 ----- 0.349 -0.206 0.105 RESID 18 (F): 1.598 -0.290 ----- 0.537 0.259 0.667 RESID 19 (I): 0.298 0.231 ----- -0.212 -0.422 0.421 RESID 20 (N): -1.790 -0.100 ----- 0.681 -0.007 -0.413 RESID 21 (S): 0.120 -0.009 ----- 1.237 -0.205 -0.263 RESID 22 (F): 0.843 -0.335 ----- -0.342 -0.709 1.000 RESID 23 (I): -0.840 -0.714 ----- 1.127 0.416 0.047 RESID 24 (S): -1.087 -0.041 ----- 0.331 -0.193 -0.670 RESID 25 (A): -1.172 -0.019 ----- 1.025 -0.304 0.467 RESID 26 (A): -0.748 -0.061 ----- 1.101 -1.921 0.400 RESID 27 (S): 4.162 -0.113 ----- 1.375 -0.511 0.117 RESID 28 (N): 0.337 -0.283 ----- 1.618 -0.479 -0.108 RESID 29 (T): -6.122 -0.150 ----- -0.607 1.680 -0.061 RESID 30 (G): -0.295 ----- ----- 0.620 ----- -0.448 RESID 31 (S): -0.056 -0.355 ----- 1.725 -0.225 0.063 RESID 32 (F): -1.786 0.385 ----- -1.708 3.810 0.498 RESID 33 (S): 1.505 0.072 ----- -0.943 0.968 1.035 RESID 34 (Q): -1.250 -0.025 ----- 0.103 -0.542 0.130 RESID 35 (D): 0.295 -0.063 ----- 0.501 0.842 0.462 RESID 36 (Q): -0.065 -0.224 ----- 1.585 1.287 -0.150 RESID 37 (M): -2.059 0.275 ----- -2.927 -2.951 -0.032 RESID 38 (E): 2.168 0.122 ----- -0.170 -0.532 0.554 RESID 39 (N): 2.057 0.076 ----- 0.284 -0.340 0.367 RESID 40 (M): 4.498 -0.207 ----- 0.466 1.679 0.944 RESID 41 (S): 1.696 ----- ----- 1.333 ----- 0.415 RESID 42 (L): 2.987 -0.605 ----- 2.412 ----- 0.636 RESID 43 (I): 3.282 -0.007 ----- -3.513 2.042 0.327 RESID 44 (G): -5.618 ----- ----- 1.946 ----- -0.058 RESID 45 (N): -2.580 -0.049 ----- 0.647 -0.970 -0.210 RESID 46 (T): 1.217 0.304 ----- -3.304 1.291 -0.095 RESID 47 (L): 1.308 ----- ----- 4.928 0.329 0.283 RESID 48 (M): 7.913 -0.043 ----- 1.718 ----- 0.658 RESID 49 (A): ----- -0.078 ----- -1.997 1.297 0.135 RESID 50 (A): 2.531 -0.203 ----- 0.303 -0.435 -0.077 RESID 51 (M): 2.685 ----- ----- 0.450 -2.716 0.806 RESID 52 (D): -0.126 0.048 ----- -0.524 1.085 -0.052 RESID 53 (N): -0.474 0.119 ----- -0.613 0.705 -0.091 RESID 54 (M): 2.979 0.016 ----- 0.876 0.646 -0.083 RESID 55 (G): 3.776 ----- ----- 1.329 ----- 0.276 RESID 56 (G): 0.235 ----- ----- 0.496 ----- -0.117 RESID 57 (R): 2.016 -0.269 ----- 0.629 -1.313 -0.130 RESID 58 (I): 0.407 -0.446 ----- 2.707 -1.754 -0.223 RESID 59 (T): -0.061 -0.135 ----- 0.205 -0.522 -1.354 RESID 61 (S): ----- -0.022 ----- -0.035 ----- ----- RESID 62 (K): 1.658 ----- ----- 0.535 ----- -0.043 RESID 63 (L): -1.163 -0.117 ----- 0.457 -0.194 0.024 RESID 64 (Q): -2.185 -0.000 ----- -0.149 0.234 -0.096 RESID 65 (A): 0.355 -0.055 ----- 0.375 -1.064 0.039 RESID 66 (L): ----- -0.425 ----- 0.058 -1.404 -0.123 RESID 67 (D): -0.386 0.239 ----- 1.459 1.013 -0.421 RESID 68 (M): -2.144 -0.408 ----- -0.843 ----- 0.629 RESID 69 (A): 1.699 -0.137 ----- 0.665 -0.489 0.289 RESID 70 (F): -0.523 -0.042 ----- 0.332 0.793 0.239 RESID 71 (A): -0.796 -0.517 ----- 0.168 1.489 1.079 RESID 72 (S): -3.324 -0.258 ----- 1.098 0.051 0.789 RESID 73 (S): -2.367 -0.031 ----- 0.702 -0.025 -1.059 RESID 74 (V): -1.290 -0.012 ----- 1.590 -0.174 0.617 RESID 75 (A): -0.146 -0.050 ----- 0.042 -0.085 0.484 RESID 76 (Q): 0.532 0.888 ----- -0.143 ----- 1.711 RESID 77 (I): ----- 0.084 ----- -0.277 0.566 -0.065 RESID 78 (A): 1.639 -0.395 ----- 0.613 -0.097 0.725 RESID 79 (A): -4.741 0.229 ----- -1.087 1.402 -0.286 RESID 80 (S): 0.876 -0.003 ----- 0.762 0.921 -0.186 RESID 81 (Q): 0.360 0.266 ----- -1.431 0.541 -0.137 RESID 82 (G): 1.761 ----- ----- 0.475 ----- -0.178 RESID 83 (G): 0.374 ----- ----- 0.666 ----- 0.298 RESID 84 (D): 0.835 0.046 ----- 0.041 0.099 0.105 RESID 85 (L): -0.595 -0.213 ----- 0.593 -0.358 0.111 RESID 86 (G): 4.206 ----- ----- 0.582 ----- 0.670 RESID 87 (V): 0.715 -0.206 ----- 1.236 0.464 -0.067 RESID 88 (T): 0.855 -0.158 ----- -1.202 0.611 0.275 RESID 89 (T): 0.830 0.171 ----- 0.784 ----- 0.812 RESID 90 (N): 0.173 -0.160 ----- 0.368 0.122 0.225 RESID 91 (A): -0.974 0.196 ----- 0.160 -0.208 -0.416 RESID 92 (I): -0.291 0.283 ----- -1.537 ----- -0.500 RESID 93 (A): -0.301 -0.056 ----- 0.490 -0.025 -0.214 RESID 94 (D): 2.151 0.070 ----- 0.449 -0.342 0.383 RESID 95 (A): 2.828 0.195 ----- 0.569 -0.060 1.136 RESID 96 (L): -1.309 -0.111 ----- 0.184 2.089 1.010 RESID 97 (T): 0.785 0.460 ----- 0.793 -0.209 -0.611 RESID 98 (S): -2.193 0.029 ----- -0.126 0.402 -0.068 RESID 99 (A): -1.876 0.397 ----- 0.712 0.399 0.282 RESID 100 (F): -0.547 0.053 ----- 2.303 0.789 0.876 RESID 101 (Y): 5.019 -0.405 ----- 3.236 0.367 1.655 RESID 102 (Q): -1.731 -0.145 ----- -0.230 0.291 -0.103 RESID 103 (T): -0.260 -0.116 ----- -1.292 -0.437 -0.550 RESID 104 (T): -0.191 -0.098 ----- 0.032 -1.328 0.376 RESID 105 (G): -1.725 ----- ----- 0.249 ----- 0.005 RESID 106 (V): 0.548 -0.160 ----- 0.803 0.982 -0.239 RESID 107 (V): 8.562 -0.097 ----- 0.547 4.332 0.560 RESID 108 (N): ----- ----- ----- 0.452 -0.432 ----- RESID 109 (S): -1.921 -0.042 ----- -0.636 -0.793 -0.191 RESID 110 (R): 2.528 -0.082 ----- -0.163 -0.461 -0.551 RESID 111 (F): 1.265 -0.248 ----- -0.842 -0.672 -0.138 RESID 112 (I): -3.111 -0.294 ----- 0.030 -0.253 -1.927 RESID 113 (S): 0.535 -0.189 ----- 0.163 0.113 -0.494 RESID 114 (E): 1.067 -0.113 ----- 0.553 -0.302 0.849 RESID 115 (I): -0.458 -0.095 ----- -0.646 -1.382 0.484 RESID 116 (R): -1.269 -0.210 ----- 0.825 0.009 -0.424 RESID 117 (S): 0.139 -0.139 ----- 0.157 -0.355 0.243 RESID 118 (L): 0.219 -0.134 ----- 0.197 0.542 0.424 RESID 119 (I): 0.253 -0.483 ----- 0.832 0.433 -0.471 RESID 120 (G): -3.417 ----- ----- 0.061 ----- 0.342 RESID 121 (M): -0.843 -0.237 ----- 1.739 0.854 0.389 RESID 122 (F): 1.678 0.236 ----- -1.813 0.088 0.814 RESID 123 (A): 0.349 0.075 ----- -0.346 0.746 0.217 RESID 124 (Q): -0.369 0.241 ----- -1.521 0.532 -0.119 RESID 125 (A): 1.371 -0.100 ----- -0.840 0.468 0.504 RESID 126 (S): -0.850 0.107 ----- -1.564 0.472 0.198 RESID 127 (A): 1.968 0.126 ----- -0.987 0.830 -0.201 RESID 128 (N): 2.285 0.025 ----- -1.397 0.557 0.621 RESID 129 (D): 1.886 0.079 ----- -1.573 0.331 0.568 RESID 130 (V): 1.346 -0.054 ----- -0.796 -0.397 0.434 RESID 131 (Y): 9.705 -0.095 ----- 1.636 -0.640 0.730 RESID 132 (A): 1.930 -0.224 ----- 1.369 0.387 -0.468 RESID 133 (S): -5.407 0.146 ----- -0.919 0.435 -0.313 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 124 Average Difference: -0.282 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 133 Average Difference: 0.024 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 129 Average Difference: -0.183 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 110 Average Difference: -0.154 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 127 Average Difference: -0.148 +/- 0.531 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 111.881 -3.731 RESID 3 (G): CA 45.500 45.500 44.669 0.831 RESID 3 (G): H 8.270 8.270 8.798 -0.528 RESID 4 (Q): N 119.700 119.700 119.923 -0.223 RESID 4 (Q): HA 4.210 4.210 4.439 -0.229 RESID 4 (Q): CA 55.900 55.900 54.494 1.406 RESID 4 (Q): CB 29.490 29.490 30.922 -1.432 RESID 4 (Q): H 8.140 8.140 7.670 0.470 RESID 5 (A): N 124.130 124.130 124.622 -0.492 RESID 5 (A): HA 4.170 4.170 4.324 -0.154 RESID 5 (A): CA 52.880 52.880 51.491 1.389 RESID 5 (A): CB 19.220 19.220 19.518 -0.298 RESID 5 (A): H 8.180 8.180 8.384 -0.204 RESID 6 (N): N 118.550 118.550 118.280 0.270 RESID 6 (N): HA 4.500 4.500 4.427 0.073 RESID 6 (N): CA 52.600 52.600 55.054 -2.454 RESID 6 (N): CB 37.980 37.980 38.634 -0.654 RESID 6 (N): H 8.340 8.340 8.609 -0.269 RESID 7 (T): N 115.300 115.300 109.264 6.036 RESID 7 (T): HA 4.580 4.580 4.435 0.145 RESID 7 (T): CA 56.790 56.790 57.986 -1.196 RESID 7 (T): CB 69.250 69.250 69.665 -0.415 RESID 7 (T): H 7.480 7.480 7.083 0.397 RESID 8 (P): HA 3.830 3.830 4.257 -0.427 RESID 9 (W): N 113.180 113.180 114.798 -1.618 RESID 9 (W): HA 4.810 4.810 4.598 0.212 RESID 9 (W): CA 52.900 52.900 56.489 -3.589 RESID 9 (W): CB 28.760 28.760 27.808 0.952 RESID 9 (W): H 7.190 7.190 6.855 0.335 RESID 10 (S): N 110.440 110.440 114.143 -3.703 RESID 10 (S): HA 4.710 4.710 4.356 0.354 RESID 10 (S): CA 59.760 59.760 59.745 0.015 RESID 10 (S): CB 63.220 63.220 64.242 -1.022 RESID 10 (S): H 7.200 7.200 7.116 0.084 RESID 11 (S): N 112.000 112.000 114.748 -2.748 RESID 11 (S): HA 4.520 4.520 4.640 -0.120 RESID 11 (S): CA 56.930 56.930 56.720 0.210 RESID 11 (S): CB 65.850 65.850 65.456 0.394 RESID 11 (S): H 7.460 7.460 7.369 0.091 RESID 12 (K): N 120.310 120.310 124.505 -4.195 RESID 12 (K): HA 3.940 3.940 4.046 -0.106 RESID 12 (K): CA 60.630 60.630 59.924 0.706 RESID 12 (K): CB 32.100 32.100 32.268 -0.168 RESID 12 (K): H 7.990 7.990 8.812 -0.822 RESID 13 (A): N 119.830 119.830 121.155 -1.325 RESID 13 (A): HA 4.160 4.160 4.095 0.065 RESID 13 (A): CA 55.080 55.080 55.137 -0.057 RESID 13 (A): CB 18.150 18.150 18.376 -0.226 RESID 13 (A): H 8.360 8.360 8.225 0.135 RESID 14 (N): N 119.060 119.060 116.288 2.772 RESID 14 (N): HA 4.360 4.360 4.380 -0.020 RESID 14 (N): CA 56.140 56.140 56.058 0.082 RESID 14 (N): CB 38.290 38.290 38.402 -0.112 RESID 14 (N): H 7.960 7.960 8.433 -0.473 RESID 15 (A): N 125.510 125.510 123.845 1.665 RESID 15 (A): HA 4.340 4.340 3.898 0.442 RESID 15 (A): CA 55.870 55.870 55.103 0.767 RESID 15 (A): CB 19.550 19.550 18.493 1.057 RESID 15 (A): H 8.440 8.440 7.943 0.497 RESID 16 (D): N 118.080 118.080 119.991 -1.911 RESID 16 (D): HA 4.360 4.360 4.261 0.099 RESID 16 (D): CA 57.350 57.350 57.357 -0.007 RESID 16 (D): CB 42.310 42.310 40.152 2.158 RESID 16 (D): H 8.390 8.390 8.058 0.332 RESID 17 (A): N 120.350 120.350 122.326 -1.976 RESID 17 (A): HA 4.110 4.110 3.934 0.176 RESID 17 (A): CA 55.100 55.100 55.293 -0.193 RESID 17 (A): CB 18.280 18.280 18.491 -0.211 RESID 17 (A): H 7.650 7.650 7.507 0.143 RESID 18 (F): N 121.310 121.310 118.646 2.664 RESID 18 (F): HA 3.770 3.770 4.181 -0.411 RESID 18 (F): CA 62.180 62.180 60.879 1.301 RESID 18 (F): CB 39.620 39.620 39.269 0.351 RESID 18 (F): H 8.650 8.650 7.910 0.740 RESID 19 (I): N 119.770 119.770 119.141 0.629 RESID 19 (I): HA 3.460 3.460 3.261 0.199 RESID 19 (I): CA 65.010 65.010 62.875 2.135 RESID 19 (I): CB 37.210 37.210 36.539 0.671 RESID 19 (I): H 8.920 8.920 7.594 1.326 RESID 20 (N): N 116.910 116.910 119.527 -2.617 RESID 20 (N): HA 4.370 4.370 4.444 -0.074 RESID 20 (N): CA 57.100 57.100 56.195 0.905 RESID 20 (N): CB 38.330 38.330 38.228 0.102 RESID 20 (N): H 8.440 8.440 8.365 0.075 RESID 21 (S): N 117.000 117.000 116.446 0.554 RESID 21 (S): HA 4.120 4.120 4.100 0.020 RESID 21 (S): CA 62.690 62.690 61.397 1.293 RESID 21 (S): CB 62.800 62.800 62.811 -0.011 RESID 21 (S): H 8.130 8.130 8.514 -0.384 RESID 22 (F): N 124.180 124.180 123.347 0.833 RESID 22 (F): HA 3.970 3.970 4.199 -0.229 RESID 22 (F): CA 60.920 60.920 61.051 -0.131 RESID 22 (F): CB 38.380 38.380 39.186 -0.806 RESID 22 (F): H 8.530 8.530 7.378 1.152 RESID 23 (I): N 120.160 120.160 121.132 -0.972 RESID 23 (I): HA 3.030 3.030 3.606 -0.576 RESID 23 (I): CA 64.560 64.560 65.412 -0.852 RESID 23 (I): CB 37.200 37.200 37.983 -0.783 RESID 23 (I): H 8.600 8.600 7.954 0.646 RESID 24 (S): N 114.900 114.900 114.928 -0.028 RESID 24 (S): HA 4.050 4.050 3.995 0.055 RESID 24 (S): CA 61.790 61.790 61.647 0.143 RESID 24 (S): CB 62.840 62.840 63.080 -0.240 RESID 24 (S): H 7.890 7.890 7.867 0.023 RESID 25 (A): N 123.190 123.190 122.808 0.382 RESID 25 (A): HA 4.080 4.080 4.144 -0.064 RESID 25 (A): CA 55.170 55.170 54.491 0.679 RESID 25 (A): CB 18.210 18.210 18.427 -0.217 RESID 25 (A): H 8.100 8.100 7.641 0.459 RESID 26 (A): N 122.040 122.040 121.602 0.438 RESID 26 (A): HA 4.100 4.100 4.195 -0.095 RESID 26 (A): CA 55.550 55.550 54.112 1.438 RESID 26 (A): CB 16.390 16.390 18.042 -1.652 RESID 26 (A): H 8.850 8.850 8.000 0.850 RESID 27 (S): N 116.720 116.720 113.371 3.349 RESID 27 (S): HA 4.160 4.160 4.265 -0.105 RESID 27 (S): CA 62.110 62.110 61.307 0.803 RESID 27 (S): CB 62.930 62.930 63.395 -0.465 RESID 27 (S): H 8.550 8.550 8.351 0.199 RESID 28 (N): N 117.810 117.810 114.976 2.834 RESID 28 (N): HA 4.590 4.590 4.930 -0.340 RESID 28 (N): CA 54.810 54.810 53.292 1.518 RESID 28 (N): CB 39.030 39.030 38.909 0.121 RESID 28 (N): H 7.680 7.680 7.693 -0.013 RESID 29 (T): N 109.080 109.080 115.701 -6.621 RESID 29 (T): HA 4.170 4.170 4.403 -0.233 RESID 29 (T): CA 64.530 64.530 63.952 0.578 RESID 29 (T): CB 71.260 71.260 69.441 1.819 RESID 29 (T): H 7.570 7.570 7.764 -0.194 RESID 30 (G): N 108.750 108.750 110.093 -1.343 RESID 30 (G): CA 46.210 46.210 45.271 0.939 RESID 30 (G): H 7.550 7.550 7.998 -0.448 RESID 31 (S): N 114.870 114.870 114.943 -0.073 RESID 31 (S): HA 4.120 4.120 4.478 -0.358 RESID 31 (S): CA 59.750 59.750 57.390 2.360 RESID 31 (S): CB 64.020 64.020 63.709 0.311 RESID 31 (S): H 7.820 7.820 8.019 -0.199 RESID 32 (F): N 117.840 117.840 122.445 -4.605 RESID 32 (F): HA 4.860 4.860 4.457 0.403 RESID 32 (F): CA 56.460 56.460 59.299 -2.839 RESID 32 (F): CB 41.230 41.230 37.556 3.674 RESID 32 (F): H 8.140 8.140 7.954 0.186 RESID 33 (S): N 120.050 120.050 120.332 -0.282 RESID 33 (S): HA 4.470 4.470 4.403 0.067 RESID 33 (S): CA 56.880 56.880 57.977 -1.097 RESID 33 (S): CB 65.740 65.740 65.189 0.551 RESID 33 (S): H 9.410 9.410 8.261 1.149 RESID 34 (Q): N 121.440 121.440 121.357 0.083 RESID 34 (Q): HA 3.980 3.980 3.934 0.046 RESID 34 (Q): CA 59.610 59.610 60.309 -0.699 RESID 34 (Q): CB 28.160 28.160 28.481 -0.321 RESID 34 (Q): H 9.000 9.000 8.877 0.123 RESID 35 (D): N 118.150 118.150 117.349 0.801 RESID 35 (D): HA 4.370 4.370 4.365 0.005 RESID 35 (D): CA 57.470 57.470 57.209 0.261 RESID 35 (D): CB 41.150 41.150 40.453 0.697 RESID 35 (D): H 8.390 8.390 8.390 -0.000 RESID 36 (Q): N 118.280 118.280 117.775 0.505 RESID 36 (Q): HA 3.990 3.990 4.205 -0.215 RESID 36 (Q): CA 59.370 59.370 57.874 1.496 RESID 36 (Q): CB 29.930 29.930 28.957 0.973 RESID 36 (Q): H 7.690 7.690 7.469 0.221 RESID 37 (M): N 117.430 117.430 119.141 -1.711 RESID 37 (M): HA 4.260 4.260 4.039 0.221 RESID 37 (M): CA 56.600 56.600 59.568 -2.968 RESID 37 (M): CB 29.410 29.410 32.595 -3.185 RESID 37 (M): H 8.320 8.320 8.628 -0.308 RESID 38 (E): N 122.270 122.270 119.437 2.833 RESID 38 (E): HA 3.990 3.990 3.905 0.085 RESID 38 (E): CA 59.610 59.610 59.710 -0.100 RESID 38 (E): CB 29.090 29.090 29.236 -0.146 RESID 38 (E): H 8.480 8.480 8.339 0.141 RESID 39 (N): N 119.510 119.510 116.401 3.109 RESID 39 (N): HA 4.480 4.480 4.426 0.054 RESID 39 (N): CA 56.050 56.050 55.801 0.249 RESID 39 (N): CB 37.780 37.780 37.824 -0.044 RESID 39 (N): H 7.910 7.910 7.619 0.291 RESID 40 (M): N 121.400 121.400 116.874 4.526 RESID 40 (M): HA 3.810 3.810 4.189 -0.379 RESID 40 (M): CA 59.960 59.960 59.144 0.816 RESID 40 (M): CB 34.010 34.010 32.575 1.435 RESID 40 (M): H 8.570 8.570 7.591 0.979 RESID 41 (S): N 115.230 115.230 114.287 0.943 RESID 41 (S): CA 61.850 61.850 60.761 1.089 RESID 41 (S): H 7.970 7.970 7.919 0.051 RESID 42 (L): N 123.360 123.360 121.251 2.109 RESID 42 (L): HA 3.710 3.710 4.374 -0.664 RESID 42 (L): CA 58.180 58.180 55.778 2.402 RESID 42 (L): H 8.160 8.160 7.379 0.781 RESID 43 (I): N 120.360 120.360 116.905 3.455 RESID 43 (I): HA 4.170 4.170 4.238 -0.068 RESID 43 (I): CA 56.880 56.880 60.256 -3.376 RESID 43 (I): CB 42.050 42.050 40.453 1.597 RESID 43 (I): H 7.890 7.890 7.721 0.169 RESID 44 (G): N 108.000 108.000 113.597 -5.597 RESID 44 (G): CA 48.330 48.330 46.581 1.749 RESID 44 (G): H 8.620 8.620 8.731 -0.111 RESID 45 (N): N 119.280 119.280 122.235 -2.955 RESID 45 (N): HA 4.410 4.410 4.658 -0.248 RESID 45 (N): CA 56.450 56.450 55.350 1.100 RESID 45 (N): CB 37.470 37.470 38.448 -0.978 RESID 45 (N): H 8.220 8.220 8.111 0.109 RESID 46 (T): N 117.950 117.950 115.155 2.795 RESID 46 (T): HA 4.350 4.350 4.151 0.199 RESID 46 (T): CA 62.540 62.540 65.287 -2.747 RESID 46 (T): CB 69.950 69.950 68.282 1.668 RESID 46 (T): H 8.030 8.030 8.187 -0.157 RESID 47 (L): N 122.190 122.190 122.494 -0.304 RESID 47 (L): CA 62.620 62.620 58.271 4.349 RESID 47 (L): CB 41.990 41.990 41.732 0.258 RESID 47 (L): H 7.910 7.910 7.967 -0.057 RESID 48 (M): N 124.700 124.700 116.133 8.567 RESID 48 (M): HA 4.120 4.120 4.042 0.078 RESID 48 (M): CA 59.230 59.230 58.775 0.455 RESID 48 (M): H 8.250 8.250 7.630 0.620 RESID 49 (A): HA 4.170 4.170 4.094 0.076 RESID 49 (A): CA 52.590 52.590 54.673 -2.083 RESID 49 (A): CB 19.440 19.440 18.028 1.412 RESID 49 (A): H 7.580 7.580 8.056 -0.476 RESID 50 (A): N 123.320 123.320 121.488 1.832 RESID 50 (A): HA 4.140 4.140 4.301 -0.161 RESID 50 (A): CA 54.850 54.850 54.490 0.360 RESID 50 (A): CB 18.140 18.140 18.465 -0.326 RESID 50 (A): H 7.860 7.860 8.157 -0.297 RESID 51 (M): N 119.320 119.320 117.017 2.303 RESID 51 (M): CA 59.580 59.580 59.069 0.511 RESID 51 (M): CB 29.030 29.030 31.893 -2.863 RESID 51 (M): H 8.390 8.390 7.611 0.779 RESID 52 (D): N 119.990 119.990 120.474 -0.484 RESID 52 (D): HA 4.460 4.460 4.398 0.062 RESID 52 (D): CA 56.660 56.660 57.023 -0.363 RESID 52 (D): CB 40.860 40.860 40.333 0.527 RESID 52 (D): H 7.860 7.860 7.958 -0.098 RESID 53 (N): N 117.480 117.480 117.677 -0.197 RESID 53 (N): HA 4.620 4.620 4.476 0.144 RESID 53 (N): CA 54.400 54.400 55.148 -0.748 RESID 53 (N): CB 39.160 39.160 38.488 0.672 RESID 53 (N): H 7.850 7.850 8.106 -0.256 RESID 54 (M): N 118.520 118.520 116.032 2.488 RESID 54 (M): HA 4.250 4.250 4.236 0.014 RESID 54 (M): CA 57.250 57.250 55.920 1.329 RESID 54 (M): CB 33.180 33.180 32.299 0.881 RESID 54 (M): H 7.780 7.780 8.086 -0.306 RESID 55 (G): N 107.550 107.550 103.808 3.742 RESID 55 (G): CA 46.270 46.270 45.092 1.178 RESID 55 (G): H 7.980 7.980 7.809 0.171 RESID 56 (G): N 107.940 107.940 107.426 0.514 RESID 56 (G): CA 45.440 45.440 44.927 0.513 RESID 56 (G): H 8.380 8.380 8.422 -0.042 RESID 57 (R): N 121.290 121.290 119.087 2.203 RESID 57 (R): HA 4.420 4.420 4.675 -0.255 RESID 57 (R): CA 55.310 55.310 54.686 0.624 RESID 57 (R): CB 30.330 30.330 31.590 -1.260 RESID 57 (R): H 7.820 7.820 7.977 -0.157 RESID 58 (I): N 124.370 124.370 123.411 0.959 RESID 58 (I): HA 3.980 3.980 4.369 -0.389 RESID 58 (I): CA 62.090 62.090 59.091 2.999 RESID 58 (I): CB 37.880 37.880 39.692 -1.812 RESID 58 (I): H 8.340 8.340 8.489 -0.149 RESID 59 (T): N 116.580 116.580 118.570 -1.990 RESID 59 (T): HA 4.770 4.770 4.844 -0.074 RESID 59 (T): CA 58.630 58.630 57.952 0.678 RESID 59 (T): CB 69.270 69.270 71.090 -1.820 RESID 59 (T): H 6.790 6.790 8.199 -1.409 RESID 61 (S): HA 4.290 4.290 4.229 0.061 RESID 61 (S): CA 61.130 61.130 61.463 -0.333 RESID 62 (K): N 124.450 124.450 119.963 4.487 RESID 62 (K): CA 59.700 59.700 58.590 1.110 RESID 62 (K): H 7.580 7.580 7.986 -0.406 RESID 63 (L): N 118.100 118.100 121.660 -3.560 RESID 63 (L): HA 3.920 3.920 3.988 -0.068 RESID 63 (L): CA 58.270 58.270 58.066 0.204 RESID 63 (L): CB 41.220 41.220 41.718 -0.498 RESID 63 (L): H 7.830 7.830 8.662 -0.832 RESID 64 (Q): N 116.980 116.980 117.506 -0.526 RESID 64 (Q): HA 4.070 4.070 4.090 -0.020 RESID 64 (Q): CA 58.850 58.850 58.983 -0.133 RESID 64 (Q): CB 28.710 28.710 28.529 0.181 RESID 64 (Q): H 7.840 7.840 7.840 0.000 RESID 65 (A): N 121.530 121.530 120.795 0.735 RESID 65 (A): HA 4.040 4.040 4.177 -0.137 RESID 65 (A): CA 55.270 55.270 54.675 0.595 RESID 65 (A): CB 17.700 17.700 18.534 -0.834 RESID 65 (A): H 7.510 7.510 8.338 -0.828 RESID 66 (L): HA 3.600 3.600 4.127 -0.527 RESID 66 (L): CA 58.030 58.030 57.507 0.523 RESID 66 (L): CB 39.950 39.950 42.102 -2.152 RESID 66 (L): H 7.660 7.660 7.400 0.260 RESID 67 (D): N 119.370 119.370 119.969 -0.599 RESID 67 (D): HA 4.410 4.410 4.249 0.161 RESID 67 (D): CA 58.340 58.340 57.119 1.221 RESID 67 (D): CB 40.740 40.740 40.582 0.158 RESID 67 (D): H 8.470 8.470 8.298 0.172 RESID 68 (M): N 116.880 116.880 117.624 -0.744 RESID 68 (M): HA 3.780 3.780 4.040 -0.260 RESID 68 (M): CA 57.890 57.890 59.499 -1.609 RESID 68 (M): H 7.980 7.980 7.550 0.430 RESID 69 (A): N 125.040 125.040 121.467 3.573 RESID 69 (A): HA 4.080 4.080 4.112 -0.032 RESID 69 (A): CA 55.240 55.240 54.803 0.437 RESID 69 (A): CB 17.630 17.630 17.921 -0.291 RESID 69 (A): H 8.300 8.300 7.847 0.453 RESID 70 (F): N 118.720 118.720 119.160 -0.440 RESID 70 (F): HA 3.930 3.930 4.079 -0.149 RESID 70 (F): CA 62.040 62.040 60.923 1.117 RESID 70 (F): CB 39.820 39.820 39.027 0.793 RESID 70 (F): H 8.490 8.490 7.916 0.574 RESID 71 (A): N 119.680 119.680 120.377 -0.697 RESID 71 (A): HA 3.590 3.590 4.117 -0.527 RESID 71 (A): CA 55.520 55.520 55.423 0.097 RESID 71 (A): CB 19.660 19.660 17.732 1.928 RESID 71 (A): H 8.970 8.970 7.978 0.992 RESID 72 (S): N 110.850 110.850 114.869 -4.019 RESID 72 (S): HA 4.050 4.050 4.285 -0.235 RESID 72 (S): CA 62.460 62.460 62.390 0.070 RESID 72 (S): CB 62.430 62.430 62.950 -0.520 RESID 72 (S): H 8.560 8.560 7.471 1.089 RESID 73 (S): N 117.780 117.780 118.460 -0.680 RESID 73 (S): HA 4.100 4.100 4.069 0.030 RESID 73 (S): CA 62.770 62.770 61.490 1.280 RESID 73 (S): CB 62.980 62.980 63.017 -0.037 RESID 73 (S): H 7.390 7.390 7.552 -0.162 RESID 74 (V): N 120.390 120.390 121.606 -1.216 RESID 74 (V): HA 3.380 3.380 3.464 -0.084 RESID 74 (V): CA 66.800 66.800 65.734 1.066 RESID 74 (V): CB 31.120 31.120 31.175 -0.055 RESID 74 (V): H 7.980 7.980 7.577 0.403 RESID 75 (A): N 121.420 121.420 120.573 0.847 RESID 75 (A): HA 3.850 3.850 3.935 -0.085 RESID 75 (A): CA 55.330 55.330 54.828 0.502 RESID 75 (A): CB 17.980 17.980 18.152 -0.172 RESID 75 (A): H 8.380 8.380 7.600 0.780 RESID 76 (Q): N 118.530 118.530 118.315 0.215 RESID 76 (Q): HA 4.080 4.080 3.603 0.477 RESID 76 (Q): CA 57.910 57.910 58.651 -0.741 RESID 76 (Q): H 8.890 8.890 7.218 1.672 RESID 77 (I): HA 3.650 3.650 3.681 -0.031 RESID 77 (I): CA 64.500 64.500 65.121 -0.621 RESID 77 (I): CB 38.410 38.410 37.846 0.564 RESID 77 (I): H 7.330 7.330 8.582 -1.252 RESID 78 (A): N 122.510 122.510 121.274 1.236 RESID 78 (A): HA 3.930 3.930 4.204 -0.274 RESID 78 (A): CA 55.190 55.190 54.628 0.562 RESID 78 (A): CB 18.680 18.680 18.562 0.118 RESID 78 (A): H 8.530 8.530 7.717 0.813 RESID 79 (A): N 116.840 116.840 121.753 -4.913 RESID 79 (A): HA 4.240 4.240 4.026 0.214 RESID 79 (A): CA 53.550 53.550 54.477 -0.927 RESID 79 (A): CB 19.380 19.380 18.442 0.938 RESID 79 (A): H 8.040 8.040 8.171 -0.131 RESID 80 (S): N 113.080 113.080 111.712 1.368 RESID 80 (S): HA 4.210 4.210 4.166 0.044 RESID 80 (S): CA 60.780 60.780 59.591 1.189 RESID 80 (S): CB 63.880 63.880 63.431 0.449 RESID 80 (S): H 7.650 7.650 8.080 -0.430 RESID 81 (Q): N 119.980 119.980 120.648 -0.668 RESID 81 (Q): HA 4.360 4.360 4.091 0.269 RESID 81 (Q): CA 56.080 56.080 57.723 -1.643 RESID 81 (Q): CB 29.520 29.520 28.899 0.621 RESID 81 (Q): H 7.730 7.730 7.894 -0.164 RESID 82 (G): N 107.940 107.940 106.103 1.837 RESID 82 (G): CA 45.470 45.470 45.011 0.459 RESID 82 (G): H 7.970 7.970 8.164 -0.194 RESID 83 (G): N 108.530 108.530 108.296 0.234 RESID 83 (G): CA 45.040 45.040 44.293 0.747 RESID 83 (G): H 8.220 8.220 7.895 0.325 RESID 84 (D): N 121.660 121.660 120.462 1.198 RESID 84 (D): HA 4.570 4.570 4.498 0.072 RESID 84 (D): CA 54.090 54.090 54.300 -0.210 RESID 84 (D): CB 41.620 41.620 41.431 0.189 RESID 84 (D): H 8.350 8.350 8.320 0.030 RESID 85 (L): N 128.240 128.240 128.850 -0.610 RESID 85 (L): HA 4.150 4.150 4.181 -0.031 RESID 85 (L): CA 56.950 56.950 56.691 0.259 RESID 85 (L): CB 42.000 42.000 42.258 -0.258 RESID 85 (L): H 8.730 8.730 8.584 0.146 RESID 86 (G): N 111.510 111.510 104.657 6.853 RESID 86 (G): CA 47.670 47.670 46.707 0.963 RESID 86 (G): H 8.690 8.690 7.673 1.017 RESID 87 (V): N 123.050 123.050 121.294 1.756 RESID 87 (V): HA 3.700 3.700 3.853 -0.153 RESID 87 (V): CA 66.180 66.180 65.131 1.049 RESID 87 (V): CB 32.020 32.020 31.367 0.653 RESID 87 (V): H 7.820 7.820 7.694 0.126 RESID 88 (T): N 116.520 116.520 114.551 1.969 RESID 88 (T): HA 3.680 3.680 3.941 -0.261 RESID 88 (T): CA 66.570 66.570 67.971 -1.401 RESID 88 (T): CB 68.640 68.640 68.096 0.544 RESID 88 (T): H 8.090 8.090 8.088 0.002 RESID 89 (T): N 117.190 117.190 117.168 0.022 RESID 89 (T): HA 4.210 4.210 4.027 0.183 RESID 89 (T): CA 68.070 68.070 68.064 0.006 RESID 89 (T): H 8.520 8.520 7.658 0.862 RESID 90 (N): N 120.410 120.410 119.728 0.682 RESID 90 (N): HA 4.420 4.420 4.539 -0.119 RESID 90 (N): CA 56.150 56.150 55.713 0.437 RESID 90 (N): CB 37.880 37.880 37.725 0.155 RESID 90 (N): H 7.810 7.810 7.595 0.215 RESID 91 (A): N 123.150 123.150 124.255 -1.105 RESID 91 (A): HA 4.320 4.320 4.180 0.140 RESID 91 (A): CA 55.500 55.500 55.343 0.157 RESID 91 (A): CB 18.450 18.450 18.791 -0.341 RESID 91 (A): H 8.070 8.070 8.533 -0.463 RESID 92 (I): N 117.980 117.980 119.281 -1.301 RESID 92 (I): HA 3.940 3.940 3.841 0.099 RESID 92 (I): CA 63.520 63.520 65.532 -2.012 RESID 92 (I): H 8.260 8.260 8.813 -0.553 RESID 93 (A): N 122.650 122.650 122.809 -0.159 RESID 93 (A): HA 4.070 4.070 4.095 -0.025 RESID 93 (A): CA 56.080 56.080 55.761 0.319 RESID 93 (A): CB 18.240 18.240 17.949 0.291 RESID 93 (A): H 8.390 8.390 8.614 -0.224 RESID 94 (D): N 122.060 122.060 119.963 2.097 RESID 94 (D): HA 4.400 4.400 4.339 0.061 RESID 94 (D): CA 57.790 57.790 57.714 0.076 RESID 94 (D): CB 40.140 40.140 40.245 -0.105 RESID 94 (D): H 8.840 8.840 8.020 0.820 RESID 95 (A): N 124.380 124.380 121.920 2.460 RESID 95 (A): HA 4.120 4.120 3.933 0.187 RESID 95 (A): CA 55.220 55.220 54.783 0.437 RESID 95 (A): CB 18.060 18.060 18.064 -0.004 RESID 95 (A): H 8.410 8.410 7.395 1.015 RESID 96 (L): N 118.530 118.530 119.827 -1.297 RESID 96 (L): HA 4.040 4.040 4.478 -0.438 RESID 96 (L): CA 58.020 58.020 58.148 -0.127 RESID 96 (L): CB 43.390 43.390 41.385 2.005 RESID 96 (L): H 8.870 8.870 8.739 0.131 RESID 97 (T): N 117.790 117.790 116.991 0.799 RESID 97 (T): HA 4.540 4.540 4.148 0.392 RESID 97 (T): CA 68.730 68.730 67.909 0.821 RESID 97 (T): CB 68.650 68.650 68.808 -0.158 RESID 97 (T): H 8.450 8.450 9.050 -0.600 RESID 98 (S): N 115.210 115.210 117.477 -2.267 RESID 98 (S): HA 4.240 4.240 4.248 -0.008 RESID 98 (S): CA 61.890 61.890 61.934 -0.044 RESID 98 (S): CB 63.040 63.040 62.732 0.308 RESID 98 (S): H 7.900 7.900 8.128 -0.228 RESID 99 (A): N 123.150 123.150 125.180 -2.030 RESID 99 (A): HA 4.330 4.330 4.034 0.296 RESID 99 (A): CA 55.330 55.330 54.714 0.616 RESID 99 (A): CB 18.180 18.180 18.022 0.158 RESID 99 (A): H 8.050 8.050 7.854 0.196 RESID 100 (F): N 118.170 118.170 118.901 -0.731 RESID 100 (F): HA 4.210 4.210 4.131 0.079 RESID 100 (F): CA 64.110 64.110 62.079 2.031 RESID 100 (F): CB 39.180 39.180 38.540 0.640 RESID 100 (F): H 8.630 8.630 7.931 0.699 RESID 101 (Y): N 120.660 120.660 115.613 5.047 RESID 101 (Y): HA 3.980 3.980 4.399 -0.419 RESID 101 (Y): CA 62.380 62.380 59.114 3.266 RESID 101 (Y): CB 37.680 37.680 37.316 0.364 RESID 101 (Y): H 8.530 8.530 6.947 1.583 RESID 102 (Q): N 114.920 114.920 116.436 -1.516 RESID 102 (Q): HA 4.070 4.070 4.281 -0.211 RESID 102 (Q): CA 57.860 57.860 57.939 -0.079 RESID 102 (Q): CB 29.720 29.720 29.576 0.144 RESID 102 (Q): H 8.340 8.340 8.368 -0.028 RESID 103 (T): N 108.790 108.790 108.920 -0.130 RESID 103 (T): HA 4.380 4.380 4.527 -0.147 RESID 103 (T): CA 62.550 62.550 63.598 -1.048 RESID 103 (T): CB 70.160 70.160 70.881 -0.721 RESID 103 (T): H 7.530 7.530 8.155 -0.625 RESID 104 (T): N 112.180 112.180 112.869 -0.689 RESID 104 (T): HA 4.430 4.430 4.506 -0.076 RESID 104 (T): CA 62.230 62.230 62.271 -0.041 RESID 104 (T): CB 70.560 70.560 71.705 -1.145 RESID 104 (T): H 8.550 8.550 8.266 0.284 RESID 105 (G): N 109.480 109.480 111.863 -2.383 RESID 105 (G): CA 45.500 45.500 45.080 0.420 RESID 105 (G): H 8.330 8.330 8.545 -0.215 RESID 106 (V): N 119.710 119.710 118.456 1.254 RESID 106 (V): HA 4.170 4.170 4.427 -0.257 RESID 106 (V): CA 60.880 60.880 60.145 0.735 RESID 106 (V): CB 35.010 35.010 34.479 0.531 RESID 106 (V): H 7.690 7.690 8.013 -0.323 RESID 107 (V): N 125.410 125.410 116.214 9.196 RESID 107 (V): HA 4.000 4.000 4.097 -0.097 RESID 107 (V): CA 63.410 63.410 62.428 0.982 RESID 107 (V): CB 36.500 36.500 32.290 4.210 RESID 107 (V): H 8.480 8.480 8.034 0.446 RESID 108 (N): CA 56.390 56.390 55.300 1.090 RESID 108 (N): CB 37.720 37.720 37.947 -0.227 RESID 109 (S): N 114.880 114.880 115.446 -0.566 RESID 109 (S): HA 4.060 4.060 4.124 -0.064 RESID 109 (S): CA 61.280 61.280 61.358 -0.078 RESID 109 (S): CB 61.880 61.880 62.874 -0.994 RESID 109 (S): H 8.400 8.400 8.288 0.112 RESID 110 (R): N 124.470 124.470 122.052 2.418 RESID 110 (R): HA 4.040 4.040 4.088 -0.048 RESID 110 (R): CA 59.190 59.190 59.264 -0.074 RESID 110 (R): CB 29.410 29.410 30.169 -0.759 RESID 110 (R): H 7.580 7.580 7.415 0.165 RESID 111 (F): N 120.720 120.720 119.606 1.114 RESID 111 (F): HA 4.220 4.220 4.420 -0.200 RESID 111 (F): CA 60.480 60.480 60.740 -0.260 RESID 111 (F): CB 39.500 39.500 39.813 -0.313 RESID 111 (F): H 7.470 7.470 7.592 -0.122 RESID 112 (I): N 116.540 116.540 119.256 -2.716 RESID 112 (I): HA 3.550 3.550 3.593 -0.043 RESID 112 (I): CA 65.640 65.640 65.560 0.080 RESID 112 (I): CB 37.570 37.570 37.507 0.063 RESID 112 (I): H 7.480 7.480 9.015 -1.535 RESID 113 (S): N 115.790 115.790 115.376 0.414 RESID 113 (S): HA 3.980 3.980 4.082 -0.102 RESID 113 (S): CA 62.450 62.450 62.749 -0.299 RESID 113 (S): CB 62.710 62.710 62.540 0.170 RESID 113 (S): H 8.280 8.280 7.928 0.352 RESID 114 (E): N 122.580 122.580 121.329 1.251 RESID 114 (E): HA 3.980 3.980 4.015 -0.035 RESID 114 (E): CA 59.560 59.560 59.111 0.449 RESID 114 (E): CB 29.190 29.190 29.414 -0.224 RESID 114 (E): H 8.330 8.330 7.503 0.827 RESID 115 (I): N 120.010 120.010 120.230 -0.220 RESID 115 (I): HA 3.610 3.610 3.679 -0.069 RESID 115 (I): CA 65.060 65.060 63.339 1.721 RESID 115 (I): CB 36.510 36.510 36.612 -0.102 RESID 115 (I): H 7.810 7.810 7.666 0.144 RESID 116 (R): N 119.620 119.620 120.803 -1.183 RESID 116 (R): HA 3.730 3.730 3.936 -0.206 RESID 116 (R): CA 61.190 61.190 60.279 0.911 RESID 116 (R): CB 30.270 30.270 30.076 0.194 RESID 116 (R): H 8.350 8.350 8.804 -0.454 RESID 117 (S): N 115.200 115.200 115.672 -0.472 RESID 117 (S): HA 4.140 4.140 4.268 -0.128 RESID 117 (S): CA 61.720 61.720 62.125 -0.405 RESID 117 (S): CB 62.690 62.690 62.952 -0.262 RESID 117 (S): H 7.980 7.980 7.744 0.236 RESID 118 (L): N 123.530 123.530 123.424 0.106 RESID 118 (L): HA 3.840 3.840 3.980 -0.140 RESID 118 (L): CA 58.050 58.050 58.348 -0.298 RESID 118 (L): CB 42.470 42.470 41.936 0.534 RESID 118 (L): H 8.170 8.170 8.059 0.111 RESID 119 (I): N 119.100 119.100 119.037 0.063 RESID 119 (I): HA 3.510 3.510 3.886 -0.377 RESID 119 (I): CA 66.640 66.640 66.007 0.633 RESID 119 (I): CB 38.010 38.010 37.535 0.474 RESID 119 (I): H 8.380 8.380 8.735 -0.355 RESID 120 (G): N 103.740 103.740 106.989 -3.249 RESID 120 (G): CA 47.380 47.380 47.351 0.029 RESID 120 (G): H 8.170 8.170 7.776 0.394 RESID 121 (M): N 120.940 120.940 121.648 -0.708 RESID 121 (M): HA 4.070 4.070 4.253 -0.183 RESID 121 (M): CA 58.730 58.730 57.978 0.752 RESID 121 (M): CB 32.990 32.990 32.385 0.605 RESID 121 (M): H 7.690 7.690 7.320 0.370 RESID 122 (F): N 119.500 119.500 118.018 1.482 RESID 122 (F): HA 4.390 4.390 3.992 0.398 RESID 122 (F): CA 59.720 59.720 61.964 -2.244 RESID 122 (F): CB 38.260 38.260 38.087 0.173 RESID 122 (F): H 8.470 8.470 7.734 0.736 RESID 123 (A): N 122.250 122.250 119.941 2.309 RESID 123 (A): HA 4.200 4.200 4.030 0.170 RESID 123 (A): CA 54.340 54.340 54.888 -0.548 RESID 123 (A): CB 19.140 19.140 18.420 0.720 RESID 123 (A): H 8.360 8.360 7.809 0.551 RESID 124 (Q): N 117.120 117.120 117.058 0.062 RESID 124 (Q): HA 4.150 4.150 4.067 0.083 RESID 124 (Q): CA 57.170 57.170 58.102 -0.932 RESID 124 (Q): CB 29.040 29.040 28.406 0.634 RESID 124 (Q): H 7.720 7.720 7.629 0.091 RESID 125 (A): N 122.810 122.810 123.455 -0.645 RESID 125 (A): HA 4.210 4.210 4.281 -0.071 RESID 125 (A): CA 53.650 53.650 54.985 -1.335 RESID 125 (A): CB 18.960 18.960 18.159 0.801 RESID 125 (A): H 7.890 7.890 7.745 0.145 RESID 126 (S): N 113.750 113.750 115.000 -1.250 RESID 126 (S): HA 4.360 4.360 4.118 0.242 RESID 126 (S): CA 59.090 59.090 61.656 -2.566 RESID 126 (S): CB 63.850 63.850 62.579 1.271 RESID 126 (S): H 7.980 7.980 7.926 0.054 RESID 127 (A): N 124.960 124.960 123.883 1.077 RESID 127 (A): HA 4.240 4.240 4.043 0.198 RESID 127 (A): CA 53.170 53.170 54.325 -1.155 RESID 127 (A): CB 19.010 19.010 18.117 0.892 RESID 127 (A): H 7.960 7.960 7.799 0.161 RESID 128 (N): N 116.910 116.910 115.250 1.660 RESID 128 (N): HA 4.630 4.630 4.533 0.097 RESID 128 (N): CA 53.550 53.550 55.278 -1.728 RESID 128 (N): CB 39.180 39.180 38.425 0.755 RESID 128 (N): H 8.100 8.100 8.119 -0.019 RESID 129 (D): N 120.680 120.680 118.517 2.163 RESID 129 (D): HA 4.530 4.530 4.483 0.047 RESID 129 (D): CA 54.700 54.700 56.227 -1.527 RESID 129 (D): CB 41.150 41.150 40.837 0.313 RESID 129 (D): H 8.110 8.110 7.620 0.490 RESID 130 (V): N 119.670 119.670 118.947 0.723 RESID 130 (V): HA 3.870 3.870 3.926 -0.056 RESID 130 (V): CA 63.170 63.170 63.717 -0.547 RESID 130 (V): CB 32.410 32.410 32.817 -0.407 RESID 130 (V): H 7.860 7.860 7.705 0.155 RESID 131 (Y): N 122.030 122.030 112.564 9.466 RESID 131 (Y): HA 4.470 4.470 4.583 -0.113 RESID 131 (Y): CA 58.090 58.090 56.665 1.425 RESID 131 (Y): CB 38.450 38.450 38.849 -0.399 RESID 131 (Y): H 8.040 8.040 7.637 0.403 RESID 132 (A): N 124.840 124.840 123.514 1.326 RESID 132 (A): HA 4.220 4.220 4.445 -0.225 RESID 132 (A): CA 52.840 52.840 51.781 1.059 RESID 132 (A): CB 19.240 19.240 18.465 0.775 RESID 132 (A): H 7.920 7.920 8.292 -0.372 RESID 133 (S): N 114.780 114.780 119.998 -5.218 RESID 133 (S): HA 4.340 4.340 4.476 -0.136 RESID 133 (S): CA 58.410 58.410 57.624 0.786 RESID 133 (S): CB 64.040 64.040 64.344 -0.304 RESID 133 (S): H 8.100 8.100 8.193 -0.093 N HA C CA CB H RESID 4 (Q): -0.223 -0.229 ----- 1.406 -1.432 0.470 RESID 5 (A): -0.492 -0.154 ----- 1.389 -0.298 -0.204 RESID 6 (N): 0.270 0.073 ----- -2.454 -0.654 -0.269 RESID 7 (T): 6.036 0.145 ----- -1.196 -0.415 0.397 RESID 8 (P): ----- -0.427 ----- ----- ----- ----- RESID 9 (W): -1.618 0.212 ----- -3.589 0.952 0.335 RESID 10 (S): -3.703 0.354 ----- 0.015 -1.022 0.084 RESID 11 (S): -2.748 -0.120 ----- 0.210 0.394 0.091 RESID 12 (K): -4.195 -0.106 ----- 0.706 -0.168 -0.822 RESID 13 (A): -1.325 0.065 ----- -0.057 -0.226 0.135 RESID 14 (N): 2.772 -0.020 ----- 0.082 -0.112 -0.473 RESID 15 (A): 1.665 0.442 ----- 0.767 1.057 0.497 RESID 16 (D): -1.911 0.099 ----- -0.007 2.158 0.332 RESID 17 (A): -1.976 0.176 ----- -0.193 -0.211 0.143 RESID 18 (F): 2.664 -0.411 ----- 1.301 0.351 0.740 RESID 19 (I): 0.629 0.199 ----- 2.135 0.671 1.326 RESID 20 (N): -2.617 -0.074 ----- 0.905 0.102 0.075 RESID 21 (S): 0.554 0.020 ----- 1.293 -0.011 -0.384 RESID 22 (F): 0.833 -0.229 ----- -0.131 -0.806 1.152 RESID 23 (I): -0.972 -0.576 ----- -0.852 -0.783 0.646 RESID 24 (S): -0.028 0.055 ----- 0.143 -0.240 0.023 RESID 25 (A): 0.382 -0.064 ----- 0.679 -0.217 0.459 RESID 26 (A): 0.438 -0.095 ----- 1.438 -1.652 0.850 RESID 27 (S): 3.349 -0.105 ----- 0.803 -0.465 0.199 RESID 28 (N): 2.834 -0.340 ----- 1.518 0.121 -0.013 RESID 29 (T): -6.621 -0.233 ----- 0.578 1.819 -0.194 RESID 30 (G): -1.343 ----- ----- 0.939 ----- -0.448 RESID 31 (S): -0.073 -0.358 ----- 2.360 0.311 -0.199 RESID 32 (F): -4.605 0.403 ----- -2.839 3.674 0.186 RESID 33 (S): -0.282 0.067 ----- -1.097 0.551 1.149 RESID 34 (Q): 0.083 0.046 ----- -0.699 -0.321 0.123 RESID 35 (D): 0.801 0.005 ----- 0.261 0.697 -0.000 RESID 36 (Q): 0.505 -0.215 ----- 1.496 0.973 0.221 RESID 37 (M): -1.711 0.221 ----- -2.968 -3.185 -0.308 RESID 38 (E): 2.833 0.085 ----- -0.100 -0.146 0.141 RESID 39 (N): 3.109 0.054 ----- 0.249 -0.044 0.291 RESID 40 (M): 4.526 -0.379 ----- 0.816 1.435 0.979 RESID 41 (S): 0.943 ----- ----- 1.089 ----- 0.051 RESID 42 (L): 2.109 -0.664 ----- 2.402 ----- 0.781 RESID 43 (I): 3.455 -0.068 ----- -3.376 1.597 0.169 RESID 44 (G): -5.597 ----- ----- 1.749 ----- -0.111 RESID 45 (N): -2.955 -0.248 ----- 1.100 -0.978 0.109 RESID 46 (T): 2.795 0.199 ----- -2.747 1.668 -0.157 RESID 47 (L): -0.304 ----- ----- 4.349 0.258 -0.057 RESID 48 (M): 8.567 0.078 ----- 0.455 ----- 0.620 RESID 49 (A): ----- 0.076 ----- -2.083 1.412 -0.476 RESID 50 (A): 1.832 -0.161 ----- 0.360 -0.326 -0.297 RESID 51 (M): 2.303 ----- ----- 0.511 -2.863 0.779 RESID 52 (D): -0.484 0.062 ----- -0.363 0.527 -0.098 RESID 53 (N): -0.197 0.144 ----- -0.748 0.672 -0.256 RESID 54 (M): 2.488 0.014 ----- 1.329 0.881 -0.306 RESID 55 (G): 3.742 ----- ----- 1.178 ----- 0.171 RESID 56 (G): 0.514 ----- ----- 0.513 ----- -0.042 RESID 57 (R): 2.203 -0.255 ----- 0.624 -1.260 -0.157 RESID 58 (I): 0.959 -0.389 ----- 2.999 -1.812 -0.149 RESID 59 (T): -1.990 -0.074 ----- 0.678 -1.820 -1.409 RESID 61 (S): ----- 0.061 ----- -0.333 ----- ----- RESID 62 (K): 4.487 ----- ----- 1.110 ----- -0.406 RESID 63 (L): -3.560 -0.068 ----- 0.204 -0.498 -0.832 RESID 64 (Q): -0.526 -0.020 ----- -0.133 0.181 0.000 RESID 65 (A): 0.735 -0.137 ----- 0.595 -0.834 -0.828 RESID 66 (L): ----- -0.527 ----- 0.523 -2.152 0.260 RESID 67 (D): -0.599 0.161 ----- 1.221 0.158 0.172 RESID 68 (M): -0.744 -0.260 ----- -1.609 ----- 0.430 RESID 69 (A): 3.573 -0.032 ----- 0.437 -0.291 0.453 RESID 70 (F): -0.440 -0.149 ----- 1.117 0.793 0.574 RESID 71 (A): -0.697 -0.527 ----- 0.097 1.928 0.992 RESID 72 (S): -4.019 -0.235 ----- 0.070 -0.520 1.089 RESID 73 (S): -0.680 0.030 ----- 1.280 -0.037 -0.162 RESID 74 (V): -1.216 -0.084 ----- 1.066 -0.055 0.403 RESID 75 (A): 0.847 -0.085 ----- 0.502 -0.172 0.780 RESID 76 (Q): 0.215 0.477 ----- -0.741 ----- 1.672 RESID 77 (I): ----- -0.031 ----- -0.621 0.564 -1.252 RESID 78 (A): 1.236 -0.274 ----- 0.562 0.118 0.813 RESID 79 (A): -4.913 0.214 ----- -0.927 0.938 -0.131 RESID 80 (S): 1.368 0.044 ----- 1.189 0.449 -0.430 RESID 81 (Q): -0.668 0.269 ----- -1.643 0.621 -0.164 RESID 82 (G): 1.837 ----- ----- 0.459 ----- -0.194 RESID 83 (G): 0.234 ----- ----- 0.747 ----- 0.325 RESID 84 (D): 1.198 0.072 ----- -0.210 0.189 0.030 RESID 85 (L): -0.610 -0.031 ----- 0.259 -0.258 0.146 RESID 86 (G): 6.853 ----- ----- 0.963 ----- 1.017 RESID 87 (V): 1.756 -0.153 ----- 1.049 0.653 0.126 RESID 88 (T): 1.969 -0.261 ----- -1.401 0.544 0.002 RESID 89 (T): 0.022 0.183 ----- 0.006 ----- 0.862 RESID 90 (N): 0.682 -0.119 ----- 0.437 0.155 0.215 RESID 91 (A): -1.105 0.140 ----- 0.157 -0.341 -0.463 RESID 92 (I): -1.301 0.099 ----- -2.012 ----- -0.553 RESID 93 (A): -0.159 -0.025 ----- 0.319 0.291 -0.224 RESID 94 (D): 2.097 0.061 ----- 0.076 -0.105 0.820 RESID 95 (A): 2.460 0.187 ----- 0.437 -0.004 1.015 RESID 96 (L): -1.297 -0.438 ----- -0.127 2.005 0.131 RESID 97 (T): 0.799 0.392 ----- 0.821 -0.158 -0.600 RESID 98 (S): -2.267 -0.008 ----- -0.044 0.308 -0.228 RESID 99 (A): -2.030 0.296 ----- 0.616 0.158 0.196 RESID 100 (F): -0.731 0.079 ----- 2.031 0.640 0.699 RESID 101 (Y): 5.047 -0.419 ----- 3.266 0.364 1.583 RESID 102 (Q): -1.516 -0.211 ----- -0.079 0.144 -0.028 RESID 103 (T): -0.130 -0.147 ----- -1.048 -0.721 -0.625 RESID 104 (T): -0.689 -0.076 ----- -0.041 -1.145 0.284 RESID 105 (G): -2.383 ----- ----- 0.420 ----- -0.215 RESID 106 (V): 1.254 -0.257 ----- 0.735 0.531 -0.323 RESID 107 (V): 9.196 -0.097 ----- 0.982 4.210 0.446 RESID 108 (N): ----- ----- ----- 1.090 -0.227 ----- RESID 109 (S): -0.566 -0.064 ----- -0.078 -0.994 0.112 RESID 110 (R): 2.418 -0.048 ----- -0.074 -0.759 0.165 RESID 111 (F): 1.114 -0.200 ----- -0.260 -0.313 -0.122 RESID 112 (I): -2.716 -0.043 ----- 0.080 0.063 -1.535 RESID 113 (S): 0.414 -0.102 ----- -0.299 0.170 0.352 RESID 114 (E): 1.251 -0.035 ----- 0.449 -0.224 0.827 RESID 115 (I): -0.220 -0.069 ----- 1.721 -0.102 0.144 RESID 116 (R): -1.183 -0.206 ----- 0.911 0.194 -0.454 RESID 117 (S): -0.472 -0.128 ----- -0.405 -0.262 0.236 RESID 118 (L): 0.106 -0.140 ----- -0.298 0.534 0.111 RESID 119 (I): 0.063 -0.377 ----- 0.633 0.474 -0.355 RESID 120 (G): -3.249 ----- ----- 0.029 ----- 0.394 RESID 121 (M): -0.708 -0.183 ----- 0.752 0.605 0.370 RESID 122 (F): 1.482 0.398 ----- -2.244 0.173 0.736 RESID 123 (A): 2.309 0.170 ----- -0.548 0.720 0.551 RESID 124 (Q): 0.062 0.083 ----- -0.932 0.634 0.091 RESID 125 (A): -0.645 -0.071 ----- -1.335 0.801 0.145 RESID 126 (S): -1.250 0.242 ----- -2.566 1.271 0.054 RESID 127 (A): 1.077 0.198 ----- -1.155 0.892 0.161 RESID 128 (N): 1.660 0.097 ----- -1.728 0.755 -0.019 RESID 129 (D): 2.163 0.047 ----- -1.527 0.313 0.490 RESID 130 (V): 0.723 -0.056 ----- -0.547 -0.407 0.155 RESID 131 (Y): 9.466 -0.113 ----- 1.425 -0.399 0.403 RESID 132 (A): 1.326 -0.225 ----- 1.059 0.775 -0.372 RESID 133 (S): -5.218 -0.136 ----- 0.786 -0.304 -0.093 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 124 Average Difference: -0.318 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 133 Average Difference: 0.024 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 129 Average Difference: -0.185 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 110 Average Difference: -0.126 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 127 Average Difference: -0.132 +/- 0.540 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 106.650 1.500 RESID 3 (G): CA 45.500 45.500 44.444 1.056 RESID 3 (G): H 8.270 8.270 7.945 0.325 RESID 4 (Q): N 119.700 119.700 120.044 -0.344 RESID 4 (Q): HA 4.210 4.210 4.466 -0.256 RESID 4 (Q): CA 55.900 55.900 54.738 1.162 RESID 4 (Q): CB 29.490 29.490 29.995 -0.505 RESID 4 (Q): H 8.140 8.140 8.327 -0.187 RESID 5 (A): N 124.130 124.130 123.868 0.262 RESID 5 (A): HA 4.170 4.170 4.258 -0.088 RESID 5 (A): CA 52.880 52.880 51.772 1.108 RESID 5 (A): CB 19.220 19.220 19.442 -0.222 RESID 5 (A): H 8.180 8.180 8.330 -0.150 RESID 6 (N): N 118.550 118.550 119.438 -0.888 RESID 6 (N): HA 4.500 4.500 4.504 -0.004 RESID 6 (N): CA 52.600 52.600 54.096 -1.496 RESID 6 (N): CB 37.980 37.980 38.687 -0.707 RESID 6 (N): H 8.340 8.340 8.667 -0.327 RESID 7 (T): N 115.300 115.300 108.784 6.516 RESID 7 (T): HA 4.580 4.580 4.246 0.334 RESID 7 (T): CA 56.790 56.790 58.712 -1.922 RESID 7 (T): CB 69.250 69.250 69.624 -0.374 RESID 7 (T): H 7.480 7.480 6.921 0.559 RESID 8 (P): HA 3.830 3.830 4.099 -0.269 RESID 9 (W): N 113.180 113.180 114.070 -0.890 RESID 9 (W): HA 4.810 4.810 4.447 0.363 RESID 9 (W): CA 52.900 52.900 57.052 -4.152 RESID 9 (W): CB 28.760 28.760 28.196 0.564 RESID 9 (W): H 7.190 7.190 6.731 0.459 RESID 10 (S): N 110.440 110.440 114.878 -4.438 RESID 10 (S): HA 4.710 4.710 4.318 0.392 RESID 10 (S): CA 59.760 59.760 59.924 -0.164 RESID 10 (S): CB 63.220 63.220 62.990 0.230 RESID 10 (S): H 7.200 7.200 7.386 -0.186 RESID 11 (S): N 112.000 112.000 114.442 -2.442 RESID 11 (S): HA 4.520 4.520 4.668 -0.148 RESID 11 (S): CA 56.930 56.930 57.346 -0.416 RESID 11 (S): CB 65.850 65.850 65.369 0.481 RESID 11 (S): H 7.460 7.460 7.178 0.282 RESID 12 (K): N 120.310 120.310 127.561 -7.251 RESID 12 (K): HA 3.940 3.940 3.949 -0.009 RESID 12 (K): CA 60.630 60.630 59.705 0.926 RESID 12 (K): CB 32.100 32.100 32.031 0.070 RESID 12 (K): H 7.990 7.990 8.832 -0.842 RESID 13 (A): N 119.830 119.830 120.203 -0.373 RESID 13 (A): HA 4.160 4.160 4.258 -0.098 RESID 13 (A): CA 55.080 55.080 54.877 0.203 RESID 13 (A): CB 18.150 18.150 18.010 0.140 RESID 13 (A): H 8.360 8.360 8.304 0.056 RESID 14 (N): N 119.060 119.060 116.582 2.478 RESID 14 (N): HA 4.360 4.360 4.440 -0.080 RESID 14 (N): CA 56.140 56.140 55.097 1.043 RESID 14 (N): CB 38.290 38.290 38.014 0.276 RESID 14 (N): H 7.960 7.960 7.419 0.541 RESID 15 (A): N 125.510 125.510 122.458 3.052 RESID 15 (A): HA 4.340 4.340 3.885 0.455 RESID 15 (A): CA 55.870 55.870 54.715 1.155 RESID 15 (A): CB 19.550 19.550 18.473 1.077 RESID 15 (A): H 8.440 8.440 8.373 0.067 RESID 16 (D): N 118.080 118.080 120.283 -2.203 RESID 16 (D): HA 4.360 4.360 4.231 0.129 RESID 16 (D): CA 57.350 57.350 57.543 -0.193 RESID 16 (D): CB 42.310 42.310 39.889 2.421 RESID 16 (D): H 8.390 8.390 7.867 0.523 RESID 17 (A): N 120.350 120.350 120.754 -0.404 RESID 17 (A): HA 4.110 4.110 4.057 0.053 RESID 17 (A): CA 55.100 55.100 54.643 0.457 RESID 17 (A): CB 18.280 18.280 18.340 -0.060 RESID 17 (A): H 7.650 7.650 8.057 -0.407 RESID 18 (F): N 121.310 121.310 119.353 1.957 RESID 18 (F): HA 3.770 3.770 4.119 -0.349 RESID 18 (F): CA 62.180 62.180 61.207 0.973 RESID 18 (F): CB 39.620 39.620 39.559 0.061 RESID 18 (F): H 8.650 8.650 7.339 1.311 RESID 19 (I): N 119.770 119.770 119.465 0.305 RESID 19 (I): HA 3.460 3.460 3.086 0.374 RESID 19 (I): CA 65.010 65.010 62.629 2.381 RESID 19 (I): CB 37.210 37.210 36.234 0.976 RESID 19 (I): H 8.920 8.920 8.452 0.468 RESID 20 (N): N 116.910 116.910 119.296 -2.386 RESID 20 (N): HA 4.370 4.370 4.387 -0.017 RESID 20 (N): CA 57.100 57.100 56.770 0.330 RESID 20 (N): CB 38.330 38.330 38.002 0.328 RESID 20 (N): H 8.440 8.440 8.586 -0.146 RESID 21 (S): N 117.000 117.000 115.238 1.762 RESID 21 (S): HA 4.120 4.120 4.156 -0.036 RESID 21 (S): CA 62.690 62.690 60.961 1.729 RESID 21 (S): CB 62.800 62.800 63.004 -0.204 RESID 21 (S): H 8.130 8.130 7.965 0.165 RESID 22 (F): N 124.180 124.180 123.043 1.137 RESID 22 (F): HA 3.970 3.970 4.348 -0.378 RESID 22 (F): CA 60.920 60.920 61.299 -0.379 RESID 22 (F): CB 38.380 38.380 39.302 -0.922 RESID 22 (F): H 8.530 8.530 7.451 1.079 RESID 23 (I): N 120.160 120.160 120.380 -0.220 RESID 23 (I): HA 3.030 3.030 3.707 -0.677 RESID 23 (I): CA 64.560 64.560 63.663 0.897 RESID 23 (I): CB 37.200 37.200 36.305 0.895 RESID 23 (I): H 8.600 8.600 8.520 0.080 RESID 24 (S): N 114.900 114.900 115.633 -0.733 RESID 24 (S): HA 4.050 4.050 4.159 -0.109 RESID 24 (S): CA 61.790 61.790 61.630 0.160 RESID 24 (S): CB 62.840 62.840 62.501 0.339 RESID 24 (S): H 7.890 7.890 8.018 -0.128 RESID 25 (A): N 123.190 123.190 123.575 -0.385 RESID 25 (A): HA 4.080 4.080 4.069 0.011 RESID 25 (A): CA 55.170 55.170 54.552 0.618 RESID 25 (A): CB 18.210 18.210 18.369 -0.159 RESID 25 (A): H 8.100 8.100 7.606 0.494 RESID 26 (A): N 122.040 122.040 122.387 -0.347 RESID 26 (A): HA 4.100 4.100 4.014 0.086 RESID 26 (A): CA 55.550 55.550 54.401 1.149 RESID 26 (A): CB 16.390 16.390 18.305 -1.915 RESID 26 (A): H 8.850 8.850 8.540 0.310 RESID 27 (S): N 116.720 116.720 113.195 3.525 RESID 27 (S): HA 4.160 4.160 4.300 -0.140 RESID 27 (S): CA 62.110 62.110 61.025 1.085 RESID 27 (S): CB 62.930 62.930 63.343 -0.413 RESID 27 (S): H 8.550 8.550 8.482 0.068 RESID 28 (N): N 117.810 117.810 117.340 0.470 RESID 28 (N): HA 4.590 4.590 4.938 -0.348 RESID 28 (N): CA 54.810 54.810 53.258 1.552 RESID 28 (N): CB 39.030 39.030 39.256 -0.226 RESID 28 (N): H 7.680 7.680 7.656 0.024 RESID 29 (T): N 109.080 109.080 115.997 -6.917 RESID 29 (T): HA 4.170 4.170 4.415 -0.245 RESID 29 (T): CA 64.530 64.530 63.818 0.712 RESID 29 (T): CB 71.260 71.260 69.472 1.788 RESID 29 (T): H 7.570 7.570 7.861 -0.291 RESID 30 (G): N 108.750 108.750 109.699 -0.949 RESID 30 (G): CA 46.210 46.210 45.436 0.774 RESID 30 (G): H 7.550 7.550 7.898 -0.348 RESID 31 (S): N 114.870 114.870 113.452 1.418 RESID 31 (S): HA 4.120 4.120 4.449 -0.329 RESID 31 (S): CA 59.750 59.750 57.912 1.838 RESID 31 (S): CB 64.020 64.020 63.944 0.075 RESID 31 (S): H 7.820 7.820 7.584 0.236 RESID 32 (F): N 117.840 117.840 123.295 -5.455 RESID 32 (F): HA 4.860 4.860 4.482 0.378 RESID 32 (F): CA 56.460 56.460 59.596 -3.136 RESID 32 (F): CB 41.230 41.230 37.524 3.706 RESID 32 (F): H 8.140 8.140 8.158 -0.018 RESID 33 (S): N 120.050 120.050 119.869 0.181 RESID 33 (S): HA 4.470 4.470 4.404 0.066 RESID 33 (S): CA 56.880 56.880 58.997 -2.117 RESID 33 (S): CB 65.740 65.740 64.163 1.577 RESID 33 (S): H 9.410 9.410 8.281 1.129 RESID 34 (Q): N 121.440 121.440 122.135 -0.695 RESID 34 (Q): HA 3.980 3.980 3.932 0.048 RESID 34 (Q): CA 59.610 59.610 59.806 -0.196 RESID 34 (Q): CB 28.160 28.160 28.413 -0.253 RESID 34 (Q): H 9.000 9.000 8.897 0.103 RESID 35 (D): N 118.150 118.150 117.661 0.489 RESID 35 (D): HA 4.370 4.370 4.369 0.001 RESID 35 (D): CA 57.470 57.470 57.712 -0.242 RESID 35 (D): CB 41.150 41.150 39.916 1.234 RESID 35 (D): H 8.390 8.390 8.697 -0.307 RESID 36 (Q): N 118.280 118.280 118.378 -0.098 RESID 36 (Q): HA 3.990 3.990 4.222 -0.232 RESID 36 (Q): CA 59.370 59.370 58.018 1.352 RESID 36 (Q): CB 29.930 29.930 28.602 1.328 RESID 36 (Q): H 7.690 7.690 7.522 0.168 RESID 37 (M): N 117.430 117.430 119.329 -1.899 RESID 37 (M): HA 4.260 4.260 4.078 0.182 RESID 37 (M): CA 56.600 56.600 59.378 -2.778 RESID 37 (M): CB 29.410 29.410 32.330 -2.920 RESID 37 (M): H 8.320 8.320 8.603 -0.283 RESID 38 (E): N 122.270 122.270 120.407 1.863 RESID 38 (E): HA 3.990 3.990 3.885 0.105 RESID 38 (E): CA 59.610 59.610 60.252 -0.642 RESID 38 (E): CB 29.090 29.090 29.560 -0.470 RESID 38 (E): H 8.480 8.480 7.951 0.529 RESID 39 (N): N 119.510 119.510 116.772 2.738 RESID 39 (N): HA 4.480 4.480 4.444 0.036 RESID 39 (N): CA 56.050 56.050 55.809 0.241 RESID 39 (N): CB 37.780 37.780 37.795 -0.015 RESID 39 (N): H 7.910 7.910 7.758 0.152 RESID 40 (M): N 121.400 121.400 118.092 3.308 RESID 40 (M): HA 3.810 3.810 3.938 -0.128 RESID 40 (M): CA 59.960 59.960 59.635 0.325 RESID 40 (M): CB 34.010 34.010 32.473 1.537 RESID 40 (M): H 8.570 8.570 7.731 0.839 RESID 41 (S): N 115.230 115.230 113.187 2.043 RESID 41 (S): CA 61.850 61.850 60.675 1.175 RESID 41 (S): H 7.970 7.970 8.238 -0.268 RESID 42 (L): N 123.360 123.360 121.156 2.204 RESID 42 (L): HA 3.710 3.710 4.384 -0.674 RESID 42 (L): CA 58.180 58.180 55.803 2.377 RESID 42 (L): H 8.160 8.160 7.381 0.779 RESID 43 (I): N 120.360 120.360 116.973 3.387 RESID 43 (I): HA 4.170 4.170 4.320 -0.150 RESID 43 (I): CA 56.880 56.880 59.448 -2.568 RESID 43 (I): CB 42.050 42.050 39.335 2.715 RESID 43 (I): H 7.890 7.890 7.569 0.321 RESID 44 (G): N 108.000 108.000 113.346 -5.346 RESID 44 (G): CA 48.330 48.330 46.423 1.907 RESID 44 (G): H 8.620 8.620 8.815 -0.195 RESID 45 (N): N 119.280 119.280 121.824 -2.544 RESID 45 (N): HA 4.410 4.410 4.515 -0.105 RESID 45 (N): CA 56.450 56.450 55.592 0.858 RESID 45 (N): CB 37.470 37.470 37.828 -0.358 RESID 45 (N): H 8.220 8.220 8.198 0.022 RESID 46 (T): N 117.950 117.950 116.304 1.646 RESID 46 (T): HA 4.350 4.350 4.093 0.257 RESID 46 (T): CA 62.540 62.540 65.963 -3.423 RESID 46 (T): CB 69.950 69.950 68.374 1.575 RESID 46 (T): H 8.030 8.030 8.311 -0.281 RESID 47 (L): N 122.190 122.190 121.995 0.195 RESID 47 (L): CA 62.620 62.620 57.751 4.869 RESID 47 (L): CB 41.990 41.990 41.711 0.279 RESID 47 (L): H 7.910 7.910 7.954 -0.044 RESID 48 (M): N 124.700 124.700 116.921 7.779 RESID 48 (M): HA 4.120 4.120 3.978 0.142 RESID 48 (M): CA 59.230 59.230 59.200 0.030 RESID 48 (M): H 8.250 8.250 7.517 0.733 RESID 49 (A): HA 4.170 4.170 4.262 -0.092 RESID 49 (A): CA 52.590 52.590 54.656 -2.066 RESID 49 (A): CB 19.440 19.440 18.080 1.360 RESID 49 (A): H 7.580 7.580 7.682 -0.102 RESID 50 (A): N 123.320 123.320 121.521 1.799 RESID 50 (A): HA 4.140 4.140 4.069 0.071 RESID 50 (A): CA 54.850 54.850 54.694 0.156 RESID 50 (A): CB 18.140 18.140 18.368 -0.228 RESID 50 (A): H 7.860 7.860 7.819 0.041 RESID 51 (M): N 119.320 119.320 117.326 1.994 RESID 51 (M): CA 59.580 59.580 59.291 0.289 RESID 51 (M): CB 29.030 29.030 32.056 -3.026 RESID 51 (M): H 8.390 8.390 7.926 0.464 RESID 52 (D): N 119.990 119.990 119.912 0.078 RESID 52 (D): HA 4.460 4.460 4.382 0.078 RESID 52 (D): CA 56.660 56.660 57.008 -0.348 RESID 52 (D): CB 40.860 40.860 39.762 1.098 RESID 52 (D): H 7.860 7.860 8.288 -0.428 RESID 53 (N): N 117.480 117.480 117.359 0.121 RESID 53 (N): HA 4.620 4.620 4.512 0.108 RESID 53 (N): CA 54.400 54.400 54.739 -0.339 RESID 53 (N): CB 39.160 39.160 38.249 0.911 RESID 53 (N): H 7.850 7.850 7.945 -0.095 RESID 54 (M): N 118.520 118.520 116.307 2.213 RESID 54 (M): HA 4.250 4.250 4.220 0.030 RESID 54 (M): CA 57.250 57.250 56.871 0.379 RESID 54 (M): CB 33.180 33.180 32.484 0.696 RESID 54 (M): H 7.780 7.780 7.737 0.043 RESID 55 (G): N 107.550 107.550 103.151 4.399 RESID 55 (G): CA 46.270 46.270 44.866 1.404 RESID 55 (G): H 7.980 7.980 7.659 0.321 RESID 56 (G): N 107.940 107.940 107.572 0.368 RESID 56 (G): CA 45.440 45.440 45.083 0.357 RESID 56 (G): H 8.380 8.380 8.612 -0.232 RESID 57 (R): N 121.290 121.290 119.255 2.035 RESID 57 (R): HA 4.420 4.420 4.610 -0.190 RESID 57 (R): CA 55.310 55.310 54.803 0.507 RESID 57 (R): CB 30.330 30.330 30.850 -0.520 RESID 57 (R): H 7.820 7.820 7.913 -0.093 RESID 58 (I): N 124.370 124.370 123.517 0.853 RESID 58 (I): HA 3.980 3.980 4.413 -0.433 RESID 58 (I): CA 62.090 62.090 59.422 2.668 RESID 58 (I): CB 37.880 37.880 40.142 -2.261 RESID 58 (I): H 8.340 8.340 8.571 -0.231 RESID 59 (T): N 116.580 116.580 114.034 2.546 RESID 59 (T): HA 4.770 4.770 4.892 -0.122 RESID 59 (T): CA 58.630 58.630 58.144 0.486 RESID 59 (T): CB 69.270 69.270 70.541 -1.271 RESID 59 (T): H 6.790 6.790 8.030 -1.240 RESID 61 (S): HA 4.290 4.290 4.369 -0.079 RESID 61 (S): CA 61.130 61.130 60.829 0.301 RESID 62 (K): N 124.450 124.450 123.427 1.023 RESID 62 (K): CA 59.700 59.700 58.933 0.767 RESID 62 (K): H 7.580 7.580 7.496 0.084 RESID 63 (L): N 118.100 118.100 119.813 -1.713 RESID 63 (L): HA 3.920 3.920 3.989 -0.069 RESID 63 (L): CA 58.270 58.270 57.635 0.635 RESID 63 (L): CB 41.220 41.220 41.881 -0.661 RESID 63 (L): H 7.830 7.830 8.049 -0.219 RESID 64 (Q): N 116.980 116.980 119.360 -2.380 RESID 64 (Q): HA 4.070 4.070 3.830 0.240 RESID 64 (Q): CA 58.850 58.850 59.456 -0.607 RESID 64 (Q): CB 28.710 28.710 28.417 0.293 RESID 64 (Q): H 7.840 7.840 7.961 -0.121 RESID 65 (A): N 121.530 121.530 120.967 0.563 RESID 65 (A): HA 4.040 4.040 4.142 -0.102 RESID 65 (A): CA 55.270 55.270 54.513 0.757 RESID 65 (A): CB 17.700 17.700 18.308 -0.608 RESID 65 (A): H 7.510 7.510 7.652 -0.142 RESID 66 (L): HA 3.600 3.600 3.997 -0.397 RESID 66 (L): CA 58.030 58.030 58.007 0.023 RESID 66 (L): CB 39.950 39.950 41.984 -2.034 RESID 66 (L): H 7.660 7.660 7.659 0.001 RESID 67 (D): N 119.370 119.370 119.690 -0.320 RESID 67 (D): HA 4.410 4.410 4.310 0.100 RESID 67 (D): CA 58.340 58.340 57.389 0.951 RESID 67 (D): CB 40.740 40.740 40.394 0.346 RESID 67 (D): H 8.470 8.470 8.821 -0.351 RESID 68 (M): N 116.880 116.880 117.891 -1.011 RESID 68 (M): HA 3.780 3.780 4.299 -0.519 RESID 68 (M): CA 57.890 57.890 58.968 -1.078 RESID 68 (M): H 7.980 7.980 7.580 0.400 RESID 69 (A): N 125.040 125.040 123.482 1.558 RESID 69 (A): HA 4.080 4.080 4.024 0.056 RESID 69 (A): CA 55.240 55.240 55.209 0.031 RESID 69 (A): CB 17.630 17.630 17.970 -0.340 RESID 69 (A): H 8.300 8.300 8.219 0.081 RESID 70 (F): N 118.720 118.720 119.164 -0.444 RESID 70 (F): HA 3.930 3.930 4.056 -0.126 RESID 70 (F): CA 62.040 62.040 60.727 1.313 RESID 70 (F): CB 39.820 39.820 39.090 0.730 RESID 70 (F): H 8.490 8.490 8.494 -0.004 RESID 71 (A): N 119.680 119.680 120.871 -1.191 RESID 71 (A): HA 3.590 3.590 3.655 -0.065 RESID 71 (A): CA 55.520 55.520 54.795 0.725 RESID 71 (A): CB 19.660 19.660 17.764 1.896 RESID 71 (A): H 8.970 8.970 7.692 1.278 RESID 72 (S): N 110.850 110.850 114.342 -3.492 RESID 72 (S): HA 4.050 4.050 4.211 -0.161 RESID 72 (S): CA 62.460 62.460 60.959 1.501 RESID 72 (S): CB 62.430 62.430 62.833 -0.403 RESID 72 (S): H 8.560 8.560 8.387 0.173 RESID 73 (S): N 117.780 117.780 117.663 0.117 RESID 73 (S): HA 4.100 4.100 4.155 -0.055 RESID 73 (S): CA 62.770 62.770 61.832 0.938 RESID 73 (S): CB 62.980 62.980 63.016 -0.036 RESID 73 (S): H 7.390 7.390 7.966 -0.576 RESID 74 (V): N 120.390 120.390 119.311 1.079 RESID 74 (V): HA 3.380 3.380 3.602 -0.222 RESID 74 (V): CA 66.800 66.800 64.230 2.570 RESID 74 (V): CB 31.120 31.120 29.630 1.490 RESID 74 (V): H 7.980 7.980 7.340 0.640 RESID 75 (A): N 121.420 121.420 122.647 -1.227 RESID 75 (A): HA 3.850 3.850 4.079 -0.229 RESID 75 (A): CA 55.330 55.330 55.420 -0.090 RESID 75 (A): CB 17.980 17.980 18.369 -0.389 RESID 75 (A): H 8.380 8.380 8.117 0.263 RESID 76 (Q): N 118.530 118.530 118.890 -0.360 RESID 76 (Q): HA 4.080 4.080 3.934 0.146 RESID 76 (Q): CA 57.910 57.910 58.904 -0.994 RESID 76 (Q): H 8.890 8.890 7.580 1.310 RESID 77 (I): HA 3.650 3.650 3.600 0.050 RESID 77 (I): CA 64.500 64.500 65.263 -0.763 RESID 77 (I): CB 38.410 38.410 37.873 0.537 RESID 77 (I): H 7.330 7.330 7.994 -0.664 RESID 78 (A): N 122.510 122.510 121.973 0.537 RESID 78 (A): HA 3.930 3.930 4.126 -0.196 RESID 78 (A): CA 55.190 55.190 55.100 0.090 RESID 78 (A): CB 18.680 18.680 18.396 0.284 RESID 78 (A): H 8.530 8.530 8.071 0.459 RESID 79 (A): N 116.840 116.840 120.921 -4.081 RESID 79 (A): HA 4.240 4.240 4.043 0.197 RESID 79 (A): CA 53.550 53.550 54.537 -0.987 RESID 79 (A): CB 19.380 19.380 18.361 1.019 RESID 79 (A): H 8.040 8.040 8.478 -0.438 RESID 80 (S): N 113.080 113.080 113.641 -0.561 RESID 80 (S): HA 4.210 4.210 4.285 -0.075 RESID 80 (S): CA 60.780 60.780 60.635 0.145 RESID 80 (S): CB 63.880 63.880 62.830 1.050 RESID 80 (S): H 7.650 7.650 8.185 -0.535 RESID 81 (Q): N 119.980 119.980 120.225 -0.245 RESID 81 (Q): HA 4.360 4.360 4.071 0.289 RESID 81 (Q): CA 56.080 56.080 57.621 -1.541 RESID 81 (Q): CB 29.520 29.520 28.847 0.673 RESID 81 (Q): H 7.730 7.730 7.913 -0.183 RESID 82 (G): N 107.940 107.940 106.221 1.719 RESID 82 (G): CA 45.470 45.470 44.982 0.488 RESID 82 (G): H 7.970 7.970 8.016 -0.046 RESID 83 (G): N 108.530 108.530 108.109 0.421 RESID 83 (G): CA 45.040 45.040 44.237 0.803 RESID 83 (G): H 8.220 8.220 7.911 0.309 RESID 84 (D): N 121.660 121.660 120.673 0.987 RESID 84 (D): HA 4.570 4.570 4.524 0.046 RESID 84 (D): CA 54.090 54.090 54.130 -0.040 RESID 84 (D): CB 41.620 41.620 41.177 0.443 RESID 84 (D): H 8.350 8.350 8.325 0.025 RESID 85 (L): N 128.240 128.240 128.980 -0.740 RESID 85 (L): HA 4.150 4.150 4.109 0.041 RESID 85 (L): CA 56.950 56.950 56.624 0.326 RESID 85 (L): CB 42.000 42.000 41.961 0.039 RESID 85 (L): H 8.730 8.730 8.304 0.426 RESID 86 (G): N 111.510 111.510 105.052 6.458 RESID 86 (G): CA 47.670 47.670 46.936 0.734 RESID 86 (G): H 8.690 8.690 8.310 0.380 RESID 87 (V): N 123.050 123.050 121.240 1.810 RESID 87 (V): HA 3.700 3.700 3.886 -0.186 RESID 87 (V): CA 66.180 66.180 65.047 1.133 RESID 87 (V): CB 32.020 32.020 31.940 0.080 RESID 87 (V): H 7.820 7.820 8.128 -0.308 RESID 88 (T): N 116.520 116.520 115.028 1.492 RESID 88 (T): HA 3.680 3.680 3.847 -0.167 RESID 88 (T): CA 66.570 66.570 68.002 -1.432 RESID 88 (T): CB 68.640 68.640 68.166 0.474 RESID 88 (T): H 8.090 8.090 7.692 0.398 RESID 89 (T): N 117.190 117.190 117.704 -0.514 RESID 89 (T): HA 4.210 4.210 3.910 0.300 RESID 89 (T): CA 68.070 68.070 67.361 0.709 RESID 89 (T): H 8.520 8.520 7.681 0.839 RESID 90 (N): N 120.410 120.410 120.280 0.130 RESID 90 (N): HA 4.420 4.420 4.506 -0.086 RESID 90 (N): CA 56.150 56.150 56.196 -0.046 RESID 90 (N): CB 37.880 37.880 38.375 -0.495 RESID 90 (N): H 7.810 7.810 7.992 -0.182 RESID 91 (A): N 123.150 123.150 124.412 -1.262 RESID 91 (A): HA 4.320 4.320 4.111 0.209 RESID 91 (A): CA 55.500 55.500 55.294 0.206 RESID 91 (A): CB 18.450 18.450 18.744 -0.294 RESID 91 (A): H 8.070 8.070 8.315 -0.244 RESID 92 (I): N 117.980 117.980 118.782 -0.802 RESID 92 (I): HA 3.940 3.940 3.860 0.080 RESID 92 (I): CA 63.520 63.520 63.715 -0.195 RESID 92 (I): H 8.260 8.260 8.783 -0.523 RESID 93 (A): N 122.650 122.650 123.609 -0.959 RESID 93 (A): HA 4.070 4.070 4.070 0.000 RESID 93 (A): CA 56.080 56.080 55.680 0.400 RESID 93 (A): CB 18.240 18.240 18.365 -0.125 RESID 93 (A): H 8.390 8.390 8.477 -0.087 RESID 94 (D): N 122.060 122.060 119.788 2.272 RESID 94 (D): HA 4.400 4.400 4.325 0.075 RESID 94 (D): CA 57.790 57.790 57.365 0.425 RESID 94 (D): CB 40.140 40.140 40.291 -0.151 RESID 94 (D): H 8.840 8.840 8.343 0.497 RESID 95 (A): N 124.380 124.380 122.212 2.168 RESID 95 (A): HA 4.120 4.120 3.917 0.203 RESID 95 (A): CA 55.220 55.220 54.669 0.551 RESID 95 (A): CB 18.060 18.060 18.079 -0.019 RESID 95 (A): H 8.410 8.410 7.790 0.620 RESID 96 (L): N 118.530 118.530 119.793 -1.263 RESID 96 (L): HA 4.040 4.040 4.106 -0.066 RESID 96 (L): CA 58.020 58.020 58.648 -0.628 RESID 96 (L): CB 43.390 43.390 42.547 0.843 RESID 96 (L): H 8.870 8.870 8.202 0.668 RESID 97 (T): N 117.790 117.790 116.262 1.528 RESID 97 (T): HA 4.540 4.540 4.040 0.500 RESID 97 (T): CA 68.730 68.730 67.516 1.214 RESID 97 (T): CB 68.650 68.650 68.224 0.426 RESID 97 (T): H 8.450 8.450 8.987 -0.537 RESID 98 (S): N 115.210 115.210 116.308 -1.098 RESID 98 (S): HA 4.240 4.240 4.244 -0.004 RESID 98 (S): CA 61.890 61.890 61.340 0.550 RESID 98 (S): CB 63.040 63.040 62.924 0.116 RESID 98 (S): H 7.900 7.900 7.948 -0.048 RESID 99 (A): N 123.150 123.150 124.641 -1.491 RESID 99 (A): HA 4.330 4.330 4.075 0.255 RESID 99 (A): CA 55.330 55.330 54.700 0.630 RESID 99 (A): CB 18.180 18.180 17.961 0.219 RESID 99 (A): H 8.050 8.050 7.485 0.565 RESID 100 (F): N 118.170 118.170 119.889 -1.719 RESID 100 (F): HA 4.210 4.210 4.193 0.017 RESID 100 (F): CA 64.110 64.110 62.146 1.964 RESID 100 (F): CB 39.180 39.180 38.520 0.659 RESID 100 (F): H 8.630 8.630 8.467 0.163 RESID 101 (Y): N 120.660 120.660 115.806 4.854 RESID 101 (Y): HA 3.980 3.980 4.351 -0.371 RESID 101 (Y): CA 62.380 62.380 59.812 2.568 RESID 101 (Y): CB 37.680 37.680 37.581 0.099 RESID 101 (Y): H 8.530 8.530 7.080 1.450 RESID 102 (Q): N 114.920 114.920 117.661 -2.741 RESID 102 (Q): HA 4.070 4.070 4.319 -0.249 RESID 102 (Q): CA 57.860 57.860 57.780 0.080 RESID 102 (Q): CB 29.720 29.720 29.106 0.614 RESID 102 (Q): H 8.340 8.340 8.055 0.285 RESID 103 (T): N 108.790 108.790 110.207 -1.417 RESID 103 (T): HA 4.380 4.380 4.467 -0.087 RESID 103 (T): CA 62.550 62.550 63.354 -0.804 RESID 103 (T): CB 70.160 70.160 69.859 0.301 RESID 103 (T): H 7.530 7.530 8.408 -0.878 RESID 104 (T): N 112.180 112.180 113.875 -1.695 RESID 104 (T): HA 4.430 4.430 4.546 -0.116 RESID 104 (T): CA 62.230 62.230 62.574 -0.344 RESID 104 (T): CB 70.560 70.560 71.646 -1.086 RESID 104 (T): H 8.550 8.550 8.205 0.345 RESID 105 (G): N 109.480 109.480 110.498 -1.018 RESID 105 (G): CA 45.500 45.500 45.420 0.080 RESID 105 (G): H 8.330 8.330 8.537 -0.207 RESID 106 (V): N 119.710 119.710 118.805 0.905 RESID 106 (V): HA 4.170 4.170 4.440 -0.270 RESID 106 (V): CA 60.880 60.880 60.203 0.677 RESID 106 (V): CB 35.010 35.010 35.106 -0.096 RESID 106 (V): H 7.690 7.690 7.990 -0.300 RESID 107 (V): N 125.410 125.410 117.307 8.103 RESID 107 (V): HA 4.000 4.000 4.068 -0.068 RESID 107 (V): CA 63.410 63.410 62.632 0.778 RESID 107 (V): CB 36.500 36.500 31.790 4.710 RESID 107 (V): H 8.480 8.480 8.025 0.455 RESID 108 (N): CA 56.390 56.390 55.687 0.703 RESID 108 (N): CB 37.720 37.720 38.097 -0.377 RESID 109 (S): N 114.880 114.880 115.718 -0.838 RESID 109 (S): HA 4.060 4.060 4.252 -0.192 RESID 109 (S): CA 61.280 61.280 60.697 0.583 RESID 109 (S): CB 61.880 61.880 63.047 -1.167 RESID 109 (S): H 8.400 8.400 8.451 -0.051 RESID 110 (R): N 124.470 124.470 122.258 2.212 RESID 110 (R): HA 4.040 4.040 4.151 -0.111 RESID 110 (R): CA 59.190 59.190 59.351 -0.161 RESID 110 (R): CB 29.410 29.410 30.036 -0.626 RESID 110 (R): H 7.580 7.580 7.436 0.144 RESID 111 (F): N 120.720 120.720 119.761 0.959 RESID 111 (F): HA 4.220 4.220 4.497 -0.277 RESID 111 (F): CA 60.480 60.480 60.037 0.443 RESID 111 (F): CB 39.500 39.500 39.825 -0.325 RESID 111 (F): H 7.470 7.470 7.643 -0.173 RESID 112 (I): N 116.540 116.540 119.214 -2.674 RESID 112 (I): HA 3.550 3.550 3.592 -0.042 RESID 112 (I): CA 65.640 65.640 65.722 -0.081 RESID 112 (I): CB 37.570 37.570 37.538 0.032 RESID 112 (I): H 7.480 7.480 8.803 -1.323 RESID 113 (S): N 115.790 115.790 114.930 0.860 RESID 113 (S): HA 3.980 3.980 4.110 -0.130 RESID 113 (S): CA 62.450 62.450 62.530 -0.080 RESID 113 (S): CB 62.710 62.710 62.650 0.060 RESID 113 (S): H 8.280 8.280 7.990 0.290 RESID 114 (E): N 122.580 122.580 122.178 0.402 RESID 114 (E): HA 3.980 3.980 4.058 -0.077 RESID 114 (E): CA 59.560 59.560 59.089 0.471 RESID 114 (E): CB 29.190 29.190 29.280 -0.090 RESID 114 (E): H 8.330 8.330 7.419 0.911 RESID 115 (I): N 120.010 120.010 120.284 -0.274 RESID 115 (I): HA 3.610 3.610 3.552 0.058 RESID 115 (I): CA 65.060 65.060 65.454 -0.394 RESID 115 (I): CB 36.510 36.510 37.748 -1.238 RESID 115 (I): H 7.810 7.810 7.832 -0.022 RESID 116 (R): N 119.620 119.620 120.553 -0.933 RESID 116 (R): HA 3.730 3.730 3.879 -0.149 RESID 116 (R): CA 61.190 61.190 60.218 0.972 RESID 116 (R): CB 30.270 30.270 30.076 0.194 RESID 116 (R): H 8.350 8.350 8.697 -0.347 RESID 117 (S): N 115.200 115.200 115.598 -0.398 RESID 117 (S): HA 4.140 4.140 4.208 -0.068 RESID 117 (S): CA 61.720 61.720 62.070 -0.350 RESID 117 (S): CB 62.690 62.690 62.754 -0.064 RESID 117 (S): H 7.980 7.980 7.629 0.351 RESID 118 (L): N 123.530 123.530 123.107 0.423 RESID 118 (L): HA 3.840 3.840 3.545 0.295 RESID 118 (L): CA 58.050 58.050 57.939 0.111 RESID 118 (L): CB 42.470 42.470 41.491 0.979 RESID 118 (L): H 8.170 8.170 7.428 0.742 RESID 119 (I): N 119.100 119.100 118.803 0.297 RESID 119 (I): HA 3.510 3.510 3.824 -0.314 RESID 119 (I): CA 66.640 66.640 65.731 0.909 RESID 119 (I): CB 38.010 38.010 37.523 0.487 RESID 119 (I): H 8.380 8.380 8.371 0.009 RESID 120 (G): N 103.740 103.740 107.201 -3.461 RESID 120 (G): CA 47.380 47.380 46.753 0.627 RESID 120 (G): H 8.170 8.170 7.555 0.615 RESID 121 (M): N 120.940 120.940 122.076 -1.136 RESID 121 (M): HA 4.070 4.070 4.036 0.034 RESID 121 (M): CA 58.730 58.730 58.275 0.455 RESID 121 (M): CB 32.990 32.990 32.392 0.598 RESID 121 (M): H 7.690 7.690 7.503 0.187 RESID 122 (F): N 119.500 119.500 117.586 1.914 RESID 122 (F): HA 4.390 4.390 4.182 0.208 RESID 122 (F): CA 59.720 59.720 59.807 -0.087 RESID 122 (F): CB 38.260 38.260 37.556 0.704 RESID 122 (F): H 8.470 8.470 7.697 0.773 RESID 123 (A): N 122.250 122.250 120.880 1.370 RESID 123 (A): HA 4.200 4.200 4.129 0.071 RESID 123 (A): CA 54.340 54.340 54.917 -0.577 RESID 123 (A): CB 19.140 19.140 18.381 0.759 RESID 123 (A): H 8.360 8.360 7.535 0.825 RESID 124 (Q): N 117.120 117.120 117.842 -0.722 RESID 124 (Q): HA 4.150 4.150 4.049 0.101 RESID 124 (Q): CA 57.170 57.170 58.365 -1.195 RESID 124 (Q): CB 29.040 29.040 28.458 0.582 RESID 124 (Q): H 7.720 7.720 7.617 0.103 RESID 125 (A): N 122.810 122.810 121.531 1.279 RESID 125 (A): HA 4.210 4.210 4.070 0.140 RESID 125 (A): CA 53.650 53.650 54.674 -1.024 RESID 125 (A): CB 18.960 18.960 18.441 0.519 RESID 125 (A): H 7.890 7.890 7.548 0.342 RESID 126 (S): N 113.750 113.750 115.700 -1.950 RESID 126 (S): HA 4.360 4.360 4.202 0.158 RESID 126 (S): CA 59.090 59.090 61.058 -1.968 RESID 126 (S): CB 63.850 63.850 62.823 1.027 RESID 126 (S): H 7.980 7.980 7.835 0.145 RESID 127 (A): N 124.960 124.960 123.366 1.594 RESID 127 (A): HA 4.240 4.240 4.189 0.051 RESID 127 (A): CA 53.170 53.170 54.312 -1.142 RESID 127 (A): CB 19.010 19.010 18.218 0.792 RESID 127 (A): H 7.960 7.960 7.565 0.395 RESID 128 (N): N 116.910 116.910 114.908 2.002 RESID 128 (N): HA 4.630 4.630 4.584 0.046 RESID 128 (N): CA 53.550 53.550 54.128 -0.578 RESID 128 (N): CB 39.180 39.180 38.518 0.662 RESID 128 (N): H 8.100 8.100 7.696 0.404 RESID 129 (D): N 120.680 120.680 119.022 1.658 RESID 129 (D): HA 4.530 4.530 4.468 0.062 RESID 129 (D): CA 54.700 54.700 56.546 -1.846 RESID 129 (D): CB 41.150 41.150 41.062 0.088 RESID 129 (D): H 8.110 8.110 7.712 0.398 RESID 130 (V): N 119.670 119.670 114.465 5.205 RESID 130 (V): HA 3.870 3.870 3.932 -0.062 RESID 130 (V): CA 63.170 63.170 64.100 -0.930 RESID 130 (V): CB 32.410 32.410 32.481 -0.071 RESID 130 (V): H 7.860 7.860 7.480 0.380 RESID 131 (Y): N 122.030 122.030 111.927 10.103 RESID 131 (Y): HA 4.470 4.470 4.688 -0.218 RESID 131 (Y): CA 58.090 58.090 56.669 1.421 RESID 131 (Y): CB 38.450 38.450 38.764 -0.314 RESID 131 (Y): H 8.040 8.040 7.076 0.964 RESID 132 (A): N 124.840 124.840 122.079 2.761 RESID 132 (A): HA 4.220 4.220 4.993 -0.773 RESID 132 (A): CA 52.840 52.840 50.489 2.351 RESID 132 (A): CB 19.240 19.240 19.425 -0.185 RESID 132 (A): H 7.920 7.920 8.697 -0.777 RESID 133 (S): N 114.780 114.780 122.434 -7.654 RESID 133 (S): HA 4.340 4.340 3.961 0.379 RESID 133 (S): CA 58.410 58.410 61.496 -3.086 RESID 133 (S): CB 64.040 64.040 62.955 1.085 RESID 133 (S): H 8.100 8.100 8.685 -0.585 N HA C CA CB H RESID 4 (Q): -0.344 -0.256 ----- 1.162 -0.505 -0.187 RESID 5 (A): 0.262 -0.088 ----- 1.108 -0.222 -0.150 RESID 6 (N): -0.888 -0.004 ----- -1.496 -0.707 -0.327 RESID 7 (T): 6.516 0.334 ----- -1.922 -0.374 0.559 RESID 8 (P): ----- -0.269 ----- ----- ----- ----- RESID 9 (W): -0.890 0.363 ----- -4.152 0.564 0.459 RESID 10 (S): -4.438 0.392 ----- -0.164 0.230 -0.186 RESID 11 (S): -2.442 -0.148 ----- -0.416 0.481 0.282 RESID 12 (K): -7.251 -0.009 ----- 0.926 0.070 -0.842 RESID 13 (A): -0.373 -0.098 ----- 0.203 0.140 0.056 RESID 14 (N): 2.478 -0.080 ----- 1.043 0.276 0.541 RESID 15 (A): 3.052 0.455 ----- 1.155 1.077 0.067 RESID 16 (D): -2.203 0.129 ----- -0.193 2.421 0.523 RESID 17 (A): -0.404 0.053 ----- 0.457 -0.060 -0.407 RESID 18 (F): 1.957 -0.349 ----- 0.973 0.061 1.311 RESID 19 (I): 0.305 0.374 ----- 2.381 0.976 0.468 RESID 20 (N): -2.386 -0.017 ----- 0.330 0.328 -0.146 RESID 21 (S): 1.762 -0.036 ----- 1.729 -0.204 0.165 RESID 22 (F): 1.137 -0.378 ----- -0.379 -0.922 1.079 RESID 23 (I): -0.220 -0.677 ----- 0.897 0.895 0.080 RESID 24 (S): -0.733 -0.109 ----- 0.160 0.339 -0.128 RESID 25 (A): -0.385 0.011 ----- 0.618 -0.159 0.494 RESID 26 (A): -0.347 0.086 ----- 1.149 -1.915 0.310 RESID 27 (S): 3.525 -0.140 ----- 1.085 -0.413 0.068 RESID 28 (N): 0.470 -0.348 ----- 1.552 -0.226 0.024 RESID 29 (T): -6.917 -0.245 ----- 0.712 1.788 -0.291 RESID 30 (G): -0.949 ----- ----- 0.774 ----- -0.348 RESID 31 (S): 1.418 -0.329 ----- 1.838 0.075 0.236 RESID 32 (F): -5.455 0.378 ----- -3.136 3.706 -0.018 RESID 33 (S): 0.181 0.066 ----- -2.117 1.577 1.129 RESID 34 (Q): -0.695 0.048 ----- -0.196 -0.253 0.103 RESID 35 (D): 0.489 0.001 ----- -0.242 1.234 -0.307 RESID 36 (Q): -0.098 -0.232 ----- 1.352 1.328 0.168 RESID 37 (M): -1.899 0.182 ----- -2.778 -2.920 -0.283 RESID 38 (E): 1.863 0.105 ----- -0.642 -0.470 0.529 RESID 39 (N): 2.738 0.036 ----- 0.241 -0.015 0.152 RESID 40 (M): 3.308 -0.128 ----- 0.325 1.537 0.839 RESID 41 (S): 2.043 ----- ----- 1.175 ----- -0.268 RESID 42 (L): 2.204 -0.674 ----- 2.377 ----- 0.779 RESID 43 (I): 3.387 -0.150 ----- -2.568 2.715 0.321 RESID 44 (G): -5.346 ----- ----- 1.907 ----- -0.195 RESID 45 (N): -2.544 -0.105 ----- 0.858 -0.358 0.022 RESID 46 (T): 1.646 0.257 ----- -3.423 1.575 -0.281 RESID 47 (L): 0.195 ----- ----- 4.869 0.279 -0.044 RESID 48 (M): 7.779 0.142 ----- 0.030 ----- 0.733 RESID 49 (A): ----- -0.092 ----- -2.066 1.360 -0.102 RESID 50 (A): 1.799 0.071 ----- 0.156 -0.228 0.041 RESID 51 (M): 1.994 ----- ----- 0.289 -3.026 0.464 RESID 52 (D): 0.078 0.078 ----- -0.348 1.098 -0.428 RESID 53 (N): 0.121 0.108 ----- -0.339 0.911 -0.095 RESID 54 (M): 2.213 0.030 ----- 0.379 0.696 0.043 RESID 55 (G): 4.399 ----- ----- 1.404 ----- 0.321 RESID 56 (G): 0.368 ----- ----- 0.357 ----- -0.232 RESID 57 (R): 2.035 -0.190 ----- 0.507 -0.520 -0.093 RESID 58 (I): 0.853 -0.433 ----- 2.668 -2.261 -0.231 RESID 59 (T): 2.546 -0.122 ----- 0.486 -1.271 -1.240 RESID 61 (S): ----- -0.079 ----- 0.301 ----- ----- RESID 62 (K): 1.023 ----- ----- 0.767 ----- 0.084 RESID 63 (L): -1.713 -0.069 ----- 0.635 -0.661 -0.219 RESID 64 (Q): -2.380 0.240 ----- -0.607 0.293 -0.121 RESID 65 (A): 0.563 -0.102 ----- 0.757 -0.608 -0.142 RESID 66 (L): ----- -0.397 ----- 0.023 -2.034 0.001 RESID 67 (D): -0.320 0.100 ----- 0.951 0.346 -0.351 RESID 68 (M): -1.011 -0.519 ----- -1.078 ----- 0.400 RESID 69 (A): 1.558 0.056 ----- 0.031 -0.340 0.081 RESID 70 (F): -0.444 -0.126 ----- 1.313 0.730 -0.004 RESID 71 (A): -1.191 -0.065 ----- 0.725 1.896 1.278 RESID 72 (S): -3.492 -0.161 ----- 1.501 -0.403 0.173 RESID 73 (S): 0.117 -0.055 ----- 0.938 -0.036 -0.576 RESID 74 (V): 1.079 -0.222 ----- 2.570 1.490 0.640 RESID 75 (A): -1.227 -0.229 ----- -0.090 -0.389 0.263 RESID 76 (Q): -0.360 0.146 ----- -0.994 ----- 1.310 RESID 77 (I): ----- 0.050 ----- -0.763 0.537 -0.664 RESID 78 (A): 0.537 -0.196 ----- 0.090 0.284 0.459 RESID 79 (A): -4.081 0.197 ----- -0.987 1.019 -0.438 RESID 80 (S): -0.561 -0.075 ----- 0.145 1.050 -0.535 RESID 81 (Q): -0.245 0.289 ----- -1.541 0.673 -0.183 RESID 82 (G): 1.719 ----- ----- 0.488 ----- -0.046 RESID 83 (G): 0.421 ----- ----- 0.803 ----- 0.309 RESID 84 (D): 0.987 0.046 ----- -0.040 0.443 0.025 RESID 85 (L): -0.740 0.041 ----- 0.326 0.039 0.426 RESID 86 (G): 6.458 ----- ----- 0.734 ----- 0.380 RESID 87 (V): 1.810 -0.186 ----- 1.133 0.080 -0.308 RESID 88 (T): 1.492 -0.167 ----- -1.432 0.474 0.398 RESID 89 (T): -0.514 0.300 ----- 0.709 ----- 0.839 RESID 90 (N): 0.130 -0.086 ----- -0.046 -0.495 -0.182 RESID 91 (A): -1.262 0.209 ----- 0.206 -0.294 -0.244 RESID 92 (I): -0.802 0.080 ----- -0.195 ----- -0.523 RESID 93 (A): -0.959 0.000 ----- 0.400 -0.125 -0.087 RESID 94 (D): 2.272 0.075 ----- 0.425 -0.151 0.497 RESID 95 (A): 2.168 0.203 ----- 0.551 -0.019 0.620 RESID 96 (L): -1.263 -0.066 ----- -0.628 0.843 0.668 RESID 97 (T): 1.528 0.500 ----- 1.214 0.426 -0.537 RESID 98 (S): -1.098 -0.004 ----- 0.550 0.116 -0.048 RESID 99 (A): -1.491 0.255 ----- 0.630 0.219 0.565 RESID 100 (F): -1.719 0.017 ----- 1.964 0.659 0.163 RESID 101 (Y): 4.854 -0.371 ----- 2.568 0.099 1.450 RESID 102 (Q): -2.741 -0.249 ----- 0.080 0.614 0.285 RESID 103 (T): -1.417 -0.087 ----- -0.804 0.301 -0.878 RESID 104 (T): -1.695 -0.116 ----- -0.344 -1.086 0.345 RESID 105 (G): -1.018 ----- ----- 0.080 ----- -0.207 RESID 106 (V): 0.905 -0.270 ----- 0.677 -0.096 -0.300 RESID 107 (V): 8.103 -0.068 ----- 0.778 4.710 0.455 RESID 108 (N): ----- ----- ----- 0.703 -0.377 ----- RESID 109 (S): -0.838 -0.192 ----- 0.583 -1.167 -0.051 RESID 110 (R): 2.212 -0.111 ----- -0.161 -0.626 0.144 RESID 111 (F): 0.959 -0.277 ----- 0.443 -0.325 -0.173 RESID 112 (I): -2.674 -0.042 ----- -0.081 0.032 -1.323 RESID 113 (S): 0.860 -0.130 ----- -0.080 0.060 0.290 RESID 114 (E): 0.402 -0.077 ----- 0.471 -0.090 0.911 RESID 115 (I): -0.274 0.058 ----- -0.394 -1.238 -0.022 RESID 116 (R): -0.933 -0.149 ----- 0.972 0.194 -0.347 RESID 117 (S): -0.398 -0.068 ----- -0.350 -0.064 0.351 RESID 118 (L): 0.423 0.295 ----- 0.111 0.979 0.742 RESID 119 (I): 0.297 -0.314 ----- 0.909 0.487 0.009 RESID 120 (G): -3.461 ----- ----- 0.627 ----- 0.615 RESID 121 (M): -1.136 0.034 ----- 0.455 0.598 0.187 RESID 122 (F): 1.914 0.208 ----- -0.087 0.704 0.773 RESID 123 (A): 1.370 0.071 ----- -0.577 0.759 0.825 RESID 124 (Q): -0.722 0.101 ----- -1.195 0.582 0.103 RESID 125 (A): 1.279 0.140 ----- -1.024 0.519 0.342 RESID 126 (S): -1.950 0.158 ----- -1.968 1.027 0.145 RESID 127 (A): 1.594 0.051 ----- -1.142 0.792 0.395 RESID 128 (N): 2.002 0.046 ----- -0.578 0.662 0.404 RESID 129 (D): 1.658 0.062 ----- -1.846 0.088 0.398 RESID 130 (V): 5.205 -0.062 ----- -0.930 -0.071 0.380 RESID 131 (Y): 10.103 -0.218 ----- 1.421 -0.314 0.964 RESID 132 (A): 2.761 -0.773 ----- 2.351 -0.185 -0.777 RESID 133 (S): -7.654 0.379 ----- -3.086 1.085 -0.585 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 124 Average Difference: -0.293 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 133 Average Difference: 0.011 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 129 Average Difference: -0.195 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 110 Average Difference: -0.231 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 127 Average Difference: -0.127 +/- 0.493 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 105.473 2.677 RESID 3 (G): CA 45.500 45.500 44.049 1.451 RESID 3 (G): H 8.270 8.270 7.724 0.546 RESID 4 (Q): N 119.700 119.700 118.035 1.665 RESID 4 (Q): HA 4.210 4.210 4.125 0.085 RESID 4 (Q): CA 55.900 55.900 57.100 -1.200 RESID 4 (Q): CB 29.490 29.490 28.839 0.651 RESID 4 (Q): H 8.140 8.140 8.669 -0.529 RESID 5 (A): N 124.130 124.130 118.656 5.474 RESID 5 (A): HA 4.170 4.170 4.356 -0.186 RESID 5 (A): CA 52.880 52.880 51.302 1.578 RESID 5 (A): CB 19.220 19.220 20.926 -1.706 RESID 5 (A): H 8.180 8.180 7.017 1.163 RESID 6 (N): N 118.550 118.550 117.738 0.812 RESID 6 (N): HA 4.500 4.500 4.604 -0.104 RESID 6 (N): CA 52.600 52.600 54.362 -1.762 RESID 6 (N): CB 37.980 37.980 39.210 -1.230 RESID 6 (N): H 8.340 8.340 8.413 -0.073 RESID 7 (T): N 115.300 115.300 112.122 3.178 RESID 7 (T): HA 4.580 4.580 4.324 0.256 RESID 7 (T): CA 56.790 56.790 58.709 -1.919 RESID 7 (T): CB 69.250 69.250 69.333 -0.083 RESID 7 (T): H 7.480 7.480 7.212 0.268 RESID 8 (P): HA 3.830 3.830 4.219 -0.389 RESID 9 (W): N 113.180 113.180 115.239 -2.059 RESID 9 (W): HA 4.810 4.810 4.615 0.195 RESID 9 (W): CA 52.900 52.900 55.999 -3.099 RESID 9 (W): CB 28.760 28.760 27.827 0.933 RESID 9 (W): H 7.190 7.190 6.723 0.467 RESID 10 (S): N 110.440 110.440 114.851 -4.411 RESID 10 (S): HA 4.710 4.710 4.477 0.233 RESID 10 (S): CA 59.760 59.760 58.557 1.203 RESID 10 (S): CB 63.220 63.220 64.195 -0.975 RESID 10 (S): H 7.200 7.200 7.131 0.069 RESID 11 (S): N 112.000 112.000 114.822 -2.822 RESID 11 (S): HA 4.520 4.520 4.655 -0.135 RESID 11 (S): CA 56.930 56.930 57.100 -0.170 RESID 11 (S): CB 65.850 65.850 66.272 -0.422 RESID 11 (S): H 7.460 7.460 7.287 0.173 RESID 12 (K): N 120.310 120.310 125.529 -5.219 RESID 12 (K): HA 3.940 3.940 3.887 0.053 RESID 12 (K): CA 60.630 60.630 60.389 0.241 RESID 12 (K): CB 32.100 32.100 32.115 -0.015 RESID 12 (K): H 7.990 7.990 8.947 -0.957 RESID 13 (A): N 119.830 119.830 120.060 -0.230 RESID 13 (A): HA 4.160 4.160 4.096 0.064 RESID 13 (A): CA 55.080 55.080 55.133 -0.053 RESID 13 (A): CB 18.150 18.150 18.066 0.084 RESID 13 (A): H 8.360 8.360 8.485 -0.125 RESID 14 (N): N 119.060 119.060 116.638 2.422 RESID 14 (N): HA 4.360 4.360 4.464 -0.104 RESID 14 (N): CA 56.140 56.140 54.707 1.433 RESID 14 (N): CB 38.290 38.290 38.006 0.284 RESID 14 (N): H 7.960 7.960 7.715 0.245 RESID 15 (A): N 125.510 125.510 123.208 2.302 RESID 15 (A): HA 4.340 4.340 3.945 0.395 RESID 15 (A): CA 55.870 55.870 55.040 0.830 RESID 15 (A): CB 19.550 19.550 18.366 1.184 RESID 15 (A): H 8.440 8.440 8.293 0.147 RESID 16 (D): N 118.080 118.080 119.711 -1.631 RESID 16 (D): HA 4.360 4.360 4.334 0.026 RESID 16 (D): CA 57.350 57.350 56.727 0.623 RESID 16 (D): CB 42.310 42.310 40.602 1.708 RESID 16 (D): H 8.390 8.390 7.943 0.447 RESID 17 (A): N 120.350 120.350 121.752 -1.402 RESID 17 (A): HA 4.110 4.110 3.965 0.145 RESID 17 (A): CA 55.100 55.100 55.017 0.083 RESID 17 (A): CB 18.280 18.280 18.316 -0.036 RESID 17 (A): H 7.650 7.650 7.443 0.207 RESID 18 (F): N 121.310 121.310 118.358 2.952 RESID 18 (F): HA 3.770 3.770 4.053 -0.283 RESID 18 (F): CA 62.180 62.180 61.636 0.544 RESID 18 (F): CB 39.620 39.620 39.493 0.127 RESID 18 (F): H 8.650 8.650 7.559 1.091 RESID 19 (I): N 119.770 119.770 119.037 0.733 RESID 19 (I): HA 3.460 3.460 3.232 0.228 RESID 19 (I): CA 65.010 65.010 62.602 2.409 RESID 19 (I): CB 37.210 37.210 36.323 0.887 RESID 19 (I): H 8.920 8.920 7.471 1.449 RESID 20 (N): N 116.910 116.910 119.583 -2.673 RESID 20 (N): HA 4.370 4.370 4.433 -0.063 RESID 20 (N): CA 57.100 57.100 56.422 0.678 RESID 20 (N): CB 38.330 38.330 38.453 -0.123 RESID 20 (N): H 8.440 8.440 8.624 -0.184 RESID 21 (S): N 117.000 117.000 116.767 0.233 RESID 21 (S): HA 4.120 4.120 4.097 0.023 RESID 21 (S): CA 62.690 62.690 61.590 1.100 RESID 21 (S): CB 62.800 62.800 63.048 -0.249 RESID 21 (S): H 8.130 8.130 8.387 -0.257 RESID 22 (F): N 124.180 124.180 123.343 0.837 RESID 22 (F): HA 3.970 3.970 4.291 -0.321 RESID 22 (F): CA 60.920 60.920 61.447 -0.527 RESID 22 (F): CB 38.380 38.380 39.198 -0.818 RESID 22 (F): H 8.530 8.530 7.679 0.851 RESID 23 (I): N 120.160 120.160 120.547 -0.387 RESID 23 (I): HA 3.030 3.030 3.667 -0.637 RESID 23 (I): CA 64.560 64.560 63.919 0.641 RESID 23 (I): CB 37.200 37.200 36.558 0.642 RESID 23 (I): H 8.600 8.600 8.507 0.093 RESID 24 (S): N 114.900 114.900 115.137 -0.237 RESID 24 (S): HA 4.050 4.050 4.030 0.020 RESID 24 (S): CA 61.790 61.790 61.862 -0.072 RESID 24 (S): CB 62.840 62.840 63.025 -0.185 RESID 24 (S): H 7.890 7.890 8.320 -0.430 RESID 25 (A): N 123.190 123.190 123.152 0.038 RESID 25 (A): HA 4.080 4.080 4.111 -0.031 RESID 25 (A): CA 55.170 55.170 54.421 0.749 RESID 25 (A): CB 18.210 18.210 18.461 -0.251 RESID 25 (A): H 8.100 8.100 7.486 0.614 RESID 26 (A): N 122.040 122.040 121.661 0.379 RESID 26 (A): HA 4.100 4.100 4.115 -0.015 RESID 26 (A): CA 55.550 55.550 54.308 1.242 RESID 26 (A): CB 16.390 16.390 17.952 -1.562 RESID 26 (A): H 8.850 8.850 8.323 0.527 RESID 27 (S): N 116.720 116.720 111.530 5.190 RESID 27 (S): HA 4.160 4.160 4.205 -0.045 RESID 27 (S): CA 62.110 62.110 60.941 1.169 RESID 27 (S): CB 62.930 62.930 63.581 -0.651 RESID 27 (S): H 8.550 8.550 8.273 0.277 RESID 28 (N): N 117.810 117.810 115.559 2.251 RESID 28 (N): HA 4.590 4.590 4.872 -0.282 RESID 28 (N): CA 54.810 54.810 53.132 1.678 RESID 28 (N): CB 39.030 39.030 38.556 0.473 RESID 28 (N): H 7.680 7.680 7.697 -0.017 RESID 29 (T): N 109.080 109.080 117.235 -8.155 RESID 29 (T): HA 4.170 4.170 4.282 -0.112 RESID 29 (T): CA 64.530 64.530 65.683 -1.153 RESID 29 (T): CB 71.260 71.260 69.429 1.831 RESID 29 (T): H 7.570 7.570 7.534 0.036 RESID 30 (G): N 108.750 108.750 109.049 -0.299 RESID 30 (G): CA 46.210 46.210 45.197 1.013 RESID 30 (G): H 7.550 7.550 8.151 -0.601 RESID 31 (S): N 114.870 114.870 115.318 -0.448 RESID 31 (S): HA 4.120 4.120 4.387 -0.267 RESID 31 (S): CA 59.750 59.750 57.643 2.107 RESID 31 (S): CB 64.020 64.020 64.502 -0.482 RESID 31 (S): H 7.820 7.820 7.986 -0.166 RESID 32 (F): N 117.840 117.840 121.742 -3.902 RESID 32 (F): HA 4.860 4.860 4.339 0.521 RESID 32 (F): CA 56.460 56.460 58.259 -1.799 RESID 32 (F): CB 41.230 41.230 38.652 2.578 RESID 32 (F): H 8.140 8.140 7.986 0.154 RESID 33 (S): N 120.050 120.050 117.300 2.750 RESID 33 (S): HA 4.470 4.470 4.406 0.064 RESID 33 (S): CA 56.880 56.880 59.028 -2.148 RESID 33 (S): CB 65.740 65.740 64.175 1.565 RESID 33 (S): H 9.410 9.410 8.262 1.148 RESID 34 (Q): N 121.440 121.440 121.812 -0.372 RESID 34 (Q): HA 3.980 3.980 3.925 0.055 RESID 34 (Q): CA 59.610 59.610 59.586 0.024 RESID 34 (Q): CB 28.160 28.160 28.370 -0.210 RESID 34 (Q): H 9.000 9.000 8.844 0.156 RESID 35 (D): N 118.150 118.150 116.925 1.225 RESID 35 (D): HA 4.370 4.370 4.375 -0.005 RESID 35 (D): CA 57.470 57.470 57.086 0.384 RESID 35 (D): CB 41.150 41.150 39.506 1.644 RESID 35 (D): H 8.390 8.390 8.715 -0.325 RESID 36 (Q): N 118.280 118.280 118.837 -0.557 RESID 36 (Q): HA 3.990 3.990 4.196 -0.206 RESID 36 (Q): CA 59.370 59.370 57.844 1.526 RESID 36 (Q): CB 29.930 29.930 28.346 1.584 RESID 36 (Q): H 7.690 7.690 7.828 -0.138 RESID 37 (M): N 117.430 117.430 118.990 -1.560 RESID 37 (M): HA 4.260 4.260 3.968 0.292 RESID 37 (M): CA 56.600 56.600 60.037 -3.437 RESID 37 (M): CB 29.410 29.410 32.322 -2.912 RESID 37 (M): H 8.320 8.320 7.966 0.354 RESID 38 (E): N 122.270 122.270 119.260 3.010 RESID 38 (E): HA 3.990 3.990 3.938 0.052 RESID 38 (E): CA 59.610 59.610 59.293 0.317 RESID 38 (E): CB 29.090 29.090 28.843 0.247 RESID 38 (E): H 8.480 8.480 7.771 0.709 RESID 39 (N): N 119.510 119.510 118.573 0.937 RESID 39 (N): HA 4.480 4.480 4.487 -0.007 RESID 39 (N): CA 56.050 56.050 55.639 0.411 RESID 39 (N): CB 37.780 37.780 38.368 -0.588 RESID 39 (N): H 7.910 7.910 7.542 0.368 RESID 40 (M): N 121.400 121.400 118.350 3.050 RESID 40 (M): HA 3.810 3.810 4.043 -0.233 RESID 40 (M): CA 59.960 59.960 59.449 0.511 RESID 40 (M): CB 34.010 34.010 32.453 1.557 RESID 40 (M): H 8.570 8.570 8.018 0.552 RESID 41 (S): N 115.230 115.230 113.029 2.201 RESID 41 (S): CA 61.850 61.850 60.738 1.112 RESID 41 (S): H 7.970 7.970 8.249 -0.279 RESID 42 (L): N 123.360 123.360 120.307 3.053 RESID 42 (L): HA 3.710 3.710 4.340 -0.630 RESID 42 (L): CA 58.180 58.180 55.745 2.435 RESID 42 (L): H 8.160 8.160 7.255 0.905 RESID 43 (I): N 120.360 120.360 116.924 3.436 RESID 43 (I): HA 4.170 4.170 4.311 -0.141 RESID 43 (I): CA 56.880 56.880 59.342 -2.462 RESID 43 (I): CB 42.050 42.050 39.165 2.885 RESID 43 (I): H 7.890 7.890 7.549 0.341 RESID 44 (G): N 108.000 108.000 114.253 -6.253 RESID 44 (G): CA 48.330 48.330 46.741 1.589 RESID 44 (G): H 8.620 8.620 8.761 -0.141 RESID 45 (N): N 119.280 119.280 121.865 -2.585 RESID 45 (N): HA 4.410 4.410 4.573 -0.163 RESID 45 (N): CA 56.450 56.450 55.646 0.804 RESID 45 (N): CB 37.470 37.470 38.194 -0.724 RESID 45 (N): H 8.220 8.220 8.228 -0.008 RESID 46 (T): N 117.950 117.950 114.860 3.090 RESID 46 (T): HA 4.350 4.350 4.141 0.209 RESID 46 (T): CA 62.540 62.540 65.563 -3.023 RESID 46 (T): CB 69.950 69.950 68.273 1.677 RESID 46 (T): H 8.030 8.030 8.027 0.003 RESID 47 (L): N 122.190 122.190 122.347 -0.157 RESID 47 (L): CA 62.620 62.620 58.142 4.478 RESID 47 (L): CB 41.990 41.990 41.710 0.280 RESID 47 (L): H 7.910 7.910 7.915 -0.005 RESID 48 (M): N 124.700 124.700 116.713 7.987 RESID 48 (M): HA 4.120 4.120 4.084 0.036 RESID 48 (M): CA 59.230 59.230 57.042 2.188 RESID 48 (M): H 8.250 8.250 7.602 0.648 RESID 49 (A): HA 4.170 4.170 4.080 0.090 RESID 49 (A): CA 52.590 52.590 54.729 -2.139 RESID 49 (A): CB 19.440 19.440 18.073 1.367 RESID 49 (A): H 7.580 7.580 7.896 -0.316 RESID 50 (A): N 123.320 123.320 122.058 1.262 RESID 50 (A): HA 4.140 4.140 4.077 0.063 RESID 50 (A): CA 54.850 54.850 54.760 0.090 RESID 50 (A): CB 18.140 18.140 18.356 -0.216 RESID 50 (A): H 7.860 7.860 8.036 -0.176 RESID 51 (M): N 119.320 119.320 115.924 3.396 RESID 51 (M): CA 59.580 59.580 57.436 2.144 RESID 51 (M): CB 29.030 29.030 30.874 -1.844 RESID 51 (M): H 8.390 8.390 7.715 0.675 RESID 52 (D): N 119.990 119.990 120.770 -0.780 RESID 52 (D): HA 4.460 4.460 4.381 0.079 RESID 52 (D): CA 56.660 56.660 57.073 -0.413 RESID 52 (D): CB 40.860 40.860 40.452 0.408 RESID 52 (D): H 7.860 7.860 7.891 -0.031 RESID 53 (N): N 117.480 117.480 117.869 -0.389 RESID 53 (N): HA 4.620 4.620 4.484 0.136 RESID 53 (N): CA 54.400 54.400 54.965 -0.565 RESID 53 (N): CB 39.160 39.160 38.140 1.020 RESID 53 (N): H 7.850 7.850 8.344 -0.494 RESID 54 (M): N 118.520 118.520 115.872 2.648 RESID 54 (M): HA 4.250 4.250 4.254 -0.004 RESID 54 (M): CA 57.250 57.250 56.096 1.154 RESID 54 (M): CB 33.180 33.180 32.306 0.874 RESID 54 (M): H 7.780 7.780 7.925 -0.145 RESID 55 (G): N 107.550 107.550 103.859 3.691 RESID 55 (G): CA 46.270 46.270 44.865 1.405 RESID 55 (G): H 7.980 7.980 7.806 0.174 RESID 56 (G): N 107.940 107.940 107.703 0.237 RESID 56 (G): CA 45.440 45.440 44.938 0.502 RESID 56 (G): H 8.380 8.380 8.306 0.074 RESID 57 (R): N 121.290 121.290 118.817 2.473 RESID 57 (R): HA 4.420 4.420 4.641 -0.221 RESID 57 (R): CA 55.310 55.310 54.800 0.510 RESID 57 (R): CB 30.330 30.330 31.841 -1.511 RESID 57 (R): H 7.820 7.820 7.962 -0.142 RESID 58 (I): N 124.370 124.370 123.345 1.025 RESID 58 (I): HA 3.980 3.980 4.487 -0.507 RESID 58 (I): CA 62.090 62.090 58.949 3.141 RESID 58 (I): CB 37.880 37.880 39.851 -1.971 RESID 58 (I): H 8.340 8.340 8.337 0.003 RESID 59 (T): N 116.580 116.580 114.058 2.522 RESID 59 (T): HA 4.770 4.770 4.804 -0.034 RESID 59 (T): CA 58.630 58.630 58.859 -0.229 RESID 59 (T): CB 69.270 69.270 70.656 -1.386 RESID 59 (T): H 6.790 6.790 8.063 -1.273 RESID 61 (S): HA 4.290 4.290 4.498 -0.208 RESID 61 (S): CA 61.130 61.130 61.633 -0.502 RESID 62 (K): N 124.450 124.450 122.406 2.044 RESID 62 (K): CA 59.700 59.700 59.087 0.612 RESID 62 (K): H 7.580 7.580 7.674 -0.094 RESID 63 (L): N 118.100 118.100 120.189 -2.089 RESID 63 (L): HA 3.920 3.920 3.982 -0.062 RESID 63 (L): CA 58.270 58.270 57.833 0.438 RESID 63 (L): CB 41.220 41.220 41.616 -0.396 RESID 63 (L): H 7.830 7.830 8.148 -0.318 RESID 64 (Q): N 116.980 116.980 118.636 -1.656 RESID 64 (Q): HA 4.070 4.070 3.929 0.141 RESID 64 (Q): CA 58.850 58.850 59.374 -0.524 RESID 64 (Q): CB 28.710 28.710 28.289 0.421 RESID 64 (Q): H 7.840 7.840 8.552 -0.712 RESID 65 (A): N 121.530 121.530 121.022 0.508 RESID 65 (A): HA 4.040 4.040 4.141 -0.101 RESID 65 (A): CA 55.270 55.270 54.567 0.703 RESID 65 (A): CB 17.700 17.700 18.498 -0.798 RESID 65 (A): H 7.510 7.510 7.584 -0.074 RESID 66 (L): HA 3.600 3.600 4.046 -0.446 RESID 66 (L): CA 58.030 58.030 57.855 0.175 RESID 66 (L): CB 39.950 39.950 42.175 -2.225 RESID 66 (L): H 7.660 7.660 7.449 0.211 RESID 67 (D): N 119.370 119.370 119.832 -0.462 RESID 67 (D): HA 4.410 4.410 4.154 0.256 RESID 67 (D): CA 58.340 58.340 57.130 1.210 RESID 67 (D): CB 40.740 40.740 40.380 0.360 RESID 67 (D): H 8.470 8.470 8.859 -0.389 RESID 68 (M): N 116.880 116.880 117.548 -0.668 RESID 68 (M): HA 3.780 3.780 4.164 -0.384 RESID 68 (M): CA 57.890 57.890 59.328 -1.438 RESID 68 (M): H 7.980 7.980 7.483 0.497 RESID 69 (A): N 125.040 125.040 122.830 2.210 RESID 69 (A): HA 4.080 4.080 4.102 -0.022 RESID 69 (A): CA 55.240 55.240 54.859 0.381 RESID 69 (A): CB 17.630 17.630 17.799 -0.169 RESID 69 (A): H 8.300 8.300 7.357 0.943 RESID 70 (F): N 118.720 118.720 118.911 -0.191 RESID 70 (F): HA 3.930 3.930 4.027 -0.097 RESID 70 (F): CA 62.040 62.040 61.119 0.921 RESID 70 (F): CB 39.820 39.820 39.018 0.802 RESID 70 (F): H 8.490 8.490 8.137 0.353 RESID 71 (A): N 119.680 119.680 119.970 -0.290 RESID 71 (A): HA 3.590 3.590 4.037 -0.447 RESID 71 (A): CA 55.520 55.520 55.205 0.316 RESID 71 (A): CB 19.660 19.660 17.649 2.011 RESID 71 (A): H 8.970 8.970 7.773 1.197 RESID 72 (S): N 110.850 110.850 114.245 -3.395 RESID 72 (S): HA 4.050 4.050 4.443 -0.393 RESID 72 (S): CA 62.460 62.460 61.478 0.982 RESID 72 (S): CB 62.430 62.430 62.635 -0.205 RESID 72 (S): H 8.560 8.560 7.419 1.141 RESID 73 (S): N 117.780 117.780 117.517 0.263 RESID 73 (S): HA 4.100 4.100 4.164 -0.064 RESID 73 (S): CA 62.770 62.770 61.122 1.648 RESID 73 (S): CB 62.980 62.980 62.778 0.202 RESID 73 (S): H 7.390 7.390 7.513 -0.123 RESID 74 (V): N 120.390 120.390 118.330 2.060 RESID 74 (V): HA 3.380 3.380 3.504 -0.124 RESID 74 (V): CA 66.800 66.800 66.189 0.611 RESID 74 (V): CB 31.120 31.120 31.016 0.104 RESID 74 (V): H 7.980 7.980 7.409 0.571 RESID 75 (A): N 121.420 121.420 121.327 0.093 RESID 75 (A): HA 3.850 3.850 3.953 -0.103 RESID 75 (A): CA 55.330 55.330 54.738 0.592 RESID 75 (A): CB 17.980 17.980 18.032 -0.052 RESID 75 (A): H 8.380 8.380 7.542 0.838 RESID 76 (Q): N 118.530 118.530 118.716 -0.186 RESID 76 (Q): HA 4.080 4.080 3.474 0.606 RESID 76 (Q): CA 57.910 57.910 58.444 -0.534 RESID 76 (Q): H 8.890 8.890 7.119 1.771 RESID 77 (I): HA 3.650 3.650 3.652 -0.002 RESID 77 (I): CA 64.500 64.500 65.074 -0.574 RESID 77 (I): CB 38.410 38.410 37.915 0.495 RESID 77 (I): H 7.330 7.330 8.480 -1.150 RESID 78 (A): N 122.510 122.510 121.182 1.328 RESID 78 (A): HA 3.930 3.930 4.500 -0.570 RESID 78 (A): CA 55.190 55.190 54.523 0.667 RESID 78 (A): CB 18.680 18.680 18.660 0.020 RESID 78 (A): H 8.530 8.530 7.615 0.915 RESID 79 (A): N 116.840 116.840 121.182 -4.342 RESID 79 (A): HA 4.240 4.240 4.042 0.198 RESID 79 (A): CA 53.550 53.550 54.479 -0.929 RESID 79 (A): CB 19.380 19.380 18.540 0.840 RESID 79 (A): H 8.040 8.040 8.473 -0.433 RESID 80 (S): N 113.080 113.080 112.693 0.387 RESID 80 (S): HA 4.210 4.210 4.246 -0.036 RESID 80 (S): CA 60.780 60.780 60.359 0.421 RESID 80 (S): CB 63.880 63.880 62.952 0.928 RESID 80 (S): H 7.650 7.650 7.972 -0.322 RESID 81 (Q): N 119.980 119.980 120.758 -0.778 RESID 81 (Q): HA 4.360 4.360 4.029 0.331 RESID 81 (Q): CA 56.080 56.080 57.826 -1.746 RESID 81 (Q): CB 29.520 29.520 29.012 0.508 RESID 81 (Q): H 7.730 7.730 7.928 -0.198 RESID 82 (G): N 107.940 107.940 105.331 2.609 RESID 82 (G): CA 45.470 45.470 44.794 0.676 RESID 82 (G): H 7.970 7.970 8.026 -0.056 RESID 83 (G): N 108.530 108.530 108.947 -0.417 RESID 83 (G): CA 45.040 45.040 44.325 0.715 RESID 83 (G): H 8.220 8.220 8.083 0.137 RESID 84 (D): N 121.660 121.660 120.197 1.463 RESID 84 (D): HA 4.570 4.570 4.607 -0.037 RESID 84 (D): CA 54.090 54.090 53.672 0.418 RESID 84 (D): CB 41.620 41.620 41.886 -0.266 RESID 84 (D): H 8.350 8.350 8.236 0.114 RESID 85 (L): N 128.240 128.240 124.387 3.853 RESID 85 (L): HA 4.150 4.150 4.410 -0.260 RESID 85 (L): CA 56.950 56.950 56.608 0.342 RESID 85 (L): CB 42.000 42.000 42.493 -0.493 RESID 85 (L): H 8.730 8.730 8.399 0.331 RESID 86 (G): N 111.510 111.510 107.141 4.369 RESID 86 (G): CA 47.670 47.670 46.799 0.871 RESID 86 (G): H 8.690 8.690 8.336 0.354 RESID 87 (V): N 123.050 123.050 122.325 0.725 RESID 87 (V): HA 3.700 3.700 3.751 -0.051 RESID 87 (V): CA 66.180 66.180 64.744 1.436 RESID 87 (V): CB 32.020 32.020 32.092 -0.072 RESID 87 (V): H 7.820 7.820 7.886 -0.066 RESID 88 (T): N 116.520 116.520 116.617 -0.097 RESID 88 (T): HA 3.680 3.680 3.730 -0.050 RESID 88 (T): CA 66.570 66.570 67.345 -0.775 RESID 88 (T): CB 68.640 68.640 68.417 0.223 RESID 88 (T): H 8.090 8.090 7.653 0.437 RESID 89 (T): N 117.190 117.190 117.110 0.080 RESID 89 (T): HA 4.210 4.210 3.908 0.302 RESID 89 (T): CA 68.070 68.070 67.534 0.536 RESID 89 (T): H 8.520 8.520 7.677 0.843 RESID 90 (N): N 120.410 120.410 120.422 -0.012 RESID 90 (N): HA 4.420 4.420 4.519 -0.099 RESID 90 (N): CA 56.150 56.150 56.215 -0.065 RESID 90 (N): CB 37.880 37.880 38.274 -0.394 RESID 90 (N): H 7.810 7.810 7.896 -0.086 RESID 91 (A): N 123.150 123.150 124.122 -0.972 RESID 91 (A): HA 4.320 4.320 4.087 0.233 RESID 91 (A): CA 55.500 55.500 55.219 0.281 RESID 91 (A): CB 18.450 18.450 18.625 -0.175 RESID 91 (A): H 8.070 8.070 8.365 -0.295 RESID 92 (I): N 117.980 117.980 118.828 -0.848 RESID 92 (I): HA 3.940 3.940 3.633 0.307 RESID 92 (I): CA 63.520 63.520 65.457 -1.937 RESID 92 (I): H 8.260 8.260 8.711 -0.451 RESID 93 (A): N 122.650 122.650 123.196 -0.546 RESID 93 (A): HA 4.070 4.070 4.082 -0.012 RESID 93 (A): CA 56.080 56.080 55.753 0.327 RESID 93 (A): CB 18.240 18.240 18.128 0.112 RESID 93 (A): H 8.390 8.390 8.531 -0.141 RESID 94 (D): N 122.060 122.060 119.756 2.304 RESID 94 (D): HA 4.400 4.400 4.332 0.068 RESID 94 (D): CA 57.790 57.790 57.377 0.413 RESID 94 (D): CB 40.140 40.140 40.144 -0.004 RESID 94 (D): H 8.840 8.840 8.397 0.443 RESID 95 (A): N 124.380 124.380 122.642 1.738 RESID 95 (A): HA 4.120 4.120 3.907 0.213 RESID 95 (A): CA 55.220 55.220 54.892 0.328 RESID 95 (A): CB 18.060 18.060 18.009 0.050 RESID 95 (A): H 8.410 8.410 7.606 0.804 RESID 96 (L): N 118.530 118.530 118.027 0.503 RESID 96 (L): HA 4.040 4.040 3.805 0.235 RESID 96 (L): CA 58.020 58.020 57.980 0.041 RESID 96 (L): CB 43.390 43.390 42.089 1.301 RESID 96 (L): H 8.870 8.870 8.086 0.784 RESID 97 (T): N 117.790 117.790 117.287 0.503 RESID 97 (T): HA 4.540 4.540 4.054 0.486 RESID 97 (T): CA 68.730 68.730 67.854 0.876 RESID 97 (T): CB 68.650 68.650 68.832 -0.182 RESID 97 (T): H 8.450 8.450 8.871 -0.421 RESID 98 (S): N 115.210 115.210 117.382 -2.172 RESID 98 (S): HA 4.240 4.240 4.270 -0.030 RESID 98 (S): CA 61.890 61.890 61.999 -0.110 RESID 98 (S): CB 63.040 63.040 62.853 0.187 RESID 98 (S): H 7.900 7.900 8.329 -0.429 RESID 99 (A): N 123.150 123.150 125.048 -1.898 RESID 99 (A): HA 4.330 4.330 3.951 0.379 RESID 99 (A): CA 55.330 55.330 54.733 0.597 RESID 99 (A): CB 18.180 18.180 17.727 0.453 RESID 99 (A): H 8.050 8.050 7.792 0.258 RESID 100 (F): N 118.170 118.170 118.952 -0.782 RESID 100 (F): HA 4.210 4.210 4.189 0.021 RESID 100 (F): CA 64.110 64.110 61.788 2.321 RESID 100 (F): CB 39.180 39.180 38.368 0.812 RESID 100 (F): H 8.630 8.630 8.062 0.568 RESID 101 (Y): N 120.660 120.660 115.614 5.046 RESID 101 (Y): HA 3.980 3.980 4.394 -0.414 RESID 101 (Y): CA 62.380 62.380 59.536 2.844 RESID 101 (Y): CB 37.680 37.680 37.492 0.188 RESID 101 (Y): H 8.530 8.530 6.969 1.561 RESID 102 (Q): N 114.920 114.920 116.311 -1.391 RESID 102 (Q): HA 4.070 4.070 4.290 -0.220 RESID 102 (Q): CA 57.860 57.860 57.867 -0.007 RESID 102 (Q): CB 29.720 29.720 29.620 0.100 RESID 102 (Q): H 8.340 8.340 8.391 -0.051 RESID 103 (T): N 108.790 108.790 109.892 -1.102 RESID 103 (T): HA 4.380 4.380 4.469 -0.089 RESID 103 (T): CA 62.550 62.550 64.299 -1.749 RESID 103 (T): CB 70.160 70.160 70.708 -0.548 RESID 103 (T): H 7.530 7.530 8.158 -0.628 RESID 104 (T): N 112.180 112.180 114.577 -2.397 RESID 104 (T): HA 4.430 4.430 4.460 -0.030 RESID 104 (T): CA 62.230 62.230 62.449 -0.219 RESID 104 (T): CB 70.560 70.560 70.703 -0.143 RESID 104 (T): H 8.550 8.550 8.419 0.131 RESID 105 (G): N 109.480 109.480 110.070 -0.590 RESID 105 (G): CA 45.500 45.500 45.193 0.307 RESID 105 (G): H 8.330 8.330 8.352 -0.022 RESID 106 (V): N 119.710 119.710 119.146 0.564 RESID 106 (V): HA 4.170 4.170 4.376 -0.206 RESID 106 (V): CA 60.880 60.880 60.651 0.229 RESID 106 (V): CB 35.010 35.010 34.930 0.080 RESID 106 (V): H 7.690 7.690 7.976 -0.286 RESID 107 (V): N 125.410 125.410 116.980 8.430 RESID 107 (V): HA 4.000 4.000 4.044 -0.044 RESID 107 (V): CA 63.410 63.410 62.648 0.762 RESID 107 (V): CB 36.500 36.500 31.923 4.577 RESID 107 (V): H 8.480 8.480 8.023 0.457 RESID 108 (N): CA 56.390 56.390 55.668 0.722 RESID 108 (N): CB 37.720 37.720 38.353 -0.633 RESID 109 (S): N 114.880 114.880 115.941 -1.061 RESID 109 (S): HA 4.060 4.060 4.245 -0.185 RESID 109 (S): CA 61.280 61.280 61.365 -0.085 RESID 109 (S): CB 61.880 61.880 62.717 -0.837 RESID 109 (S): H 8.400 8.400 8.459 -0.059 RESID 110 (R): N 124.470 124.470 123.297 1.173 RESID 110 (R): HA 4.040 4.040 4.128 -0.088 RESID 110 (R): CA 59.190 59.190 58.812 0.378 RESID 110 (R): CB 29.410 29.410 29.792 -0.382 RESID 110 (R): H 7.580 7.580 7.444 0.136 RESID 111 (F): N 120.720 120.720 119.409 1.311 RESID 111 (F): HA 4.220 4.220 4.453 -0.233 RESID 111 (F): CA 60.480 60.480 61.270 -0.790 RESID 111 (F): CB 39.500 39.500 40.009 -0.509 RESID 111 (F): H 7.470 7.470 7.571 -0.101 RESID 112 (I): N 116.540 116.540 118.932 -2.392 RESID 112 (I): HA 3.550 3.550 3.669 -0.119 RESID 112 (I): CA 65.640 65.640 65.054 0.586 RESID 112 (I): CB 37.570 37.570 37.455 0.115 RESID 112 (I): H 7.480 7.480 8.660 -1.180 RESID 113 (S): N 115.790 115.790 115.489 0.301 RESID 113 (S): HA 3.980 3.980 4.104 -0.124 RESID 113 (S): CA 62.450 62.450 62.176 0.274 RESID 113 (S): CB 62.710 62.710 62.921 -0.211 RESID 113 (S): H 8.280 8.280 8.200 0.080 RESID 114 (E): N 122.580 122.580 121.228 1.352 RESID 114 (E): HA 3.980 3.980 4.054 -0.074 RESID 114 (E): CA 59.560 59.560 58.850 0.710 RESID 114 (E): CB 29.190 29.190 29.584 -0.394 RESID 114 (E): H 8.330 8.330 7.490 0.840 RESID 115 (I): N 120.010 120.010 120.060 -0.050 RESID 115 (I): HA 3.610 3.610 3.634 -0.024 RESID 115 (I): CA 65.060 65.060 65.441 -0.381 RESID 115 (I): CB 36.510 36.510 37.678 -1.168 RESID 115 (I): H 7.810 7.810 7.342 0.468 RESID 116 (R): N 119.620 119.620 120.415 -0.795 RESID 116 (R): HA 3.730 3.730 3.914 -0.184 RESID 116 (R): CA 61.190 61.190 59.930 1.260 RESID 116 (R): CB 30.270 30.270 29.759 0.511 RESID 116 (R): H 8.350 8.350 8.561 -0.211 RESID 117 (S): N 115.200 115.200 115.657 -0.457 RESID 117 (S): HA 4.140 4.140 4.272 -0.132 RESID 117 (S): CA 61.720 61.720 60.886 0.834 RESID 117 (S): CB 62.690 62.690 63.237 -0.547 RESID 117 (S): H 7.980 7.980 7.599 0.381 RESID 118 (L): N 123.530 123.530 123.377 0.153 RESID 118 (L): HA 3.840 3.840 4.056 -0.216 RESID 118 (L): CA 58.050 58.050 57.965 0.085 RESID 118 (L): CB 42.470 42.470 41.905 0.565 RESID 118 (L): H 8.170 8.170 7.433 0.737 RESID 119 (I): N 119.100 119.100 118.839 0.261 RESID 119 (I): HA 3.510 3.510 3.954 -0.444 RESID 119 (I): CA 66.640 66.640 65.888 0.752 RESID 119 (I): CB 38.010 38.010 37.544 0.466 RESID 119 (I): H 8.380 8.380 8.604 -0.224 RESID 120 (G): N 103.740 103.740 107.356 -3.616 RESID 120 (G): CA 47.380 47.380 47.284 0.096 RESID 120 (G): H 8.170 8.170 7.636 0.534 RESID 121 (M): N 120.940 120.940 121.202 -0.262 RESID 121 (M): HA 4.070 4.070 4.047 0.023 RESID 121 (M): CA 58.730 58.730 58.211 0.519 RESID 121 (M): CB 32.990 32.990 32.339 0.651 RESID 121 (M): H 7.690 7.690 7.304 0.386 RESID 122 (F): N 119.500 119.500 117.526 1.974 RESID 122 (F): HA 4.390 4.390 4.039 0.351 RESID 122 (F): CA 59.720 59.720 61.704 -1.984 RESID 122 (F): CB 38.260 38.260 38.126 0.134 RESID 122 (F): H 8.470 8.470 7.613 0.857 RESID 123 (A): N 122.250 122.250 119.976 2.274 RESID 123 (A): HA 4.200 4.200 3.970 0.230 RESID 123 (A): CA 54.340 54.340 54.860 -0.520 RESID 123 (A): CB 19.140 19.140 18.346 0.794 RESID 123 (A): H 8.360 8.360 7.670 0.690 RESID 124 (Q): N 117.120 117.120 116.340 0.780 RESID 124 (Q): HA 4.150 4.150 4.095 0.055 RESID 124 (Q): CA 57.170 57.170 57.835 -0.665 RESID 124 (Q): CB 29.040 29.040 28.239 0.801 RESID 124 (Q): H 7.720 7.720 7.778 -0.058 RESID 125 (A): N 122.810 122.810 122.860 -0.050 RESID 125 (A): HA 4.210 4.210 4.048 0.162 RESID 125 (A): CA 53.650 53.650 54.986 -1.336 RESID 125 (A): CB 18.960 18.960 17.791 1.169 RESID 125 (A): H 7.890 7.890 7.848 0.042 RESID 126 (S): N 113.750 113.750 115.104 -1.354 RESID 126 (S): HA 4.360 4.360 4.165 0.195 RESID 126 (S): CA 59.090 59.090 61.079 -1.989 RESID 126 (S): CB 63.850 63.850 62.473 1.377 RESID 126 (S): H 7.980 7.980 7.639 0.341 RESID 127 (A): N 124.960 124.960 123.791 1.169 RESID 127 (A): HA 4.240 4.240 4.061 0.179 RESID 127 (A): CA 53.170 53.170 54.805 -1.635 RESID 127 (A): CB 19.010 19.010 18.139 0.871 RESID 127 (A): H 7.960 7.960 7.786 0.174 RESID 128 (N): N 116.910 116.910 116.444 0.466 RESID 128 (N): HA 4.630 4.630 4.322 0.308 RESID 128 (N): CA 53.550 53.550 55.016 -1.466 RESID 128 (N): CB 39.180 39.180 37.642 1.538 RESID 128 (N): H 8.100 8.100 7.972 0.128 RESID 129 (D): N 120.680 120.680 120.186 0.494 RESID 129 (D): HA 4.530 4.530 4.424 0.106 RESID 129 (D): CA 54.700 54.700 56.449 -1.748 RESID 129 (D): CB 41.150 41.150 40.533 0.617 RESID 129 (D): H 8.110 8.110 7.975 0.135 RESID 130 (V): N 119.670 119.670 118.583 1.087 RESID 130 (V): HA 3.870 3.870 3.903 -0.033 RESID 130 (V): CA 63.170 63.170 64.053 -0.883 RESID 130 (V): CB 32.410 32.410 32.673 -0.263 RESID 130 (V): H 7.860 7.860 7.738 0.122 RESID 131 (Y): N 122.030 122.030 112.285 9.745 RESID 131 (Y): HA 4.470 4.470 4.535 -0.065 RESID 131 (Y): CA 58.090 58.090 56.494 1.596 RESID 131 (Y): CB 38.450 38.450 38.697 -0.247 RESID 131 (Y): H 8.040 8.040 7.046 0.994 RESID 132 (A): N 124.840 124.840 125.240 -0.400 RESID 132 (A): HA 4.220 4.220 4.293 -0.073 RESID 132 (A): CA 52.840 52.840 52.226 0.614 RESID 132 (A): CB 19.240 19.240 18.681 0.559 RESID 132 (A): H 7.920 7.920 8.418 -0.498 RESID 133 (S): N 114.780 114.780 119.518 -4.738 RESID 133 (S): HA 4.340 4.340 4.469 -0.129 RESID 133 (S): CA 58.410 58.410 58.810 -0.400 RESID 133 (S): CB 64.040 64.040 64.250 -0.210 RESID 133 (S): H 8.100 8.100 8.400 -0.300 N HA C CA CB H RESID 4 (Q): 1.665 0.085 ----- -1.200 0.651 -0.529 RESID 5 (A): 5.474 -0.186 ----- 1.578 -1.706 1.163 RESID 6 (N): 0.812 -0.104 ----- -1.762 -1.230 -0.073 RESID 7 (T): 3.178 0.256 ----- -1.919 -0.083 0.268 RESID 8 (P): ----- -0.389 ----- ----- ----- ----- RESID 9 (W): -2.059 0.195 ----- -3.099 0.933 0.467 RESID 10 (S): -4.411 0.233 ----- 1.203 -0.975 0.069 RESID 11 (S): -2.822 -0.135 ----- -0.170 -0.422 0.173 RESID 12 (K): -5.219 0.053 ----- 0.241 -0.015 -0.957 RESID 13 (A): -0.230 0.064 ----- -0.053 0.084 -0.125 RESID 14 (N): 2.422 -0.104 ----- 1.433 0.284 0.245 RESID 15 (A): 2.302 0.395 ----- 0.830 1.184 0.147 RESID 16 (D): -1.631 0.026 ----- 0.623 1.708 0.447 RESID 17 (A): -1.402 0.145 ----- 0.083 -0.036 0.207 RESID 18 (F): 2.952 -0.283 ----- 0.544 0.127 1.091 RESID 19 (I): 0.733 0.228 ----- 2.409 0.887 1.449 RESID 20 (N): -2.673 -0.063 ----- 0.678 -0.123 -0.184 RESID 21 (S): 0.233 0.023 ----- 1.100 -0.249 -0.257 RESID 22 (F): 0.837 -0.321 ----- -0.527 -0.818 0.851 RESID 23 (I): -0.387 -0.637 ----- 0.641 0.642 0.093 RESID 24 (S): -0.237 0.020 ----- -0.072 -0.185 -0.430 RESID 25 (A): 0.038 -0.031 ----- 0.749 -0.251 0.614 RESID 26 (A): 0.379 -0.015 ----- 1.242 -1.562 0.527 RESID 27 (S): 5.190 -0.045 ----- 1.169 -0.651 0.277 RESID 28 (N): 2.251 -0.282 ----- 1.678 0.473 -0.017 RESID 29 (T): -8.155 -0.112 ----- -1.153 1.831 0.036 RESID 30 (G): -0.299 ----- ----- 1.013 ----- -0.601 RESID 31 (S): -0.448 -0.267 ----- 2.107 -0.482 -0.166 RESID 32 (F): -3.902 0.521 ----- -1.799 2.578 0.154 RESID 33 (S): 2.750 0.064 ----- -2.148 1.565 1.148 RESID 34 (Q): -0.372 0.055 ----- 0.024 -0.210 0.156 RESID 35 (D): 1.225 -0.005 ----- 0.384 1.644 -0.325 RESID 36 (Q): -0.557 -0.206 ----- 1.526 1.584 -0.138 RESID 37 (M): -1.560 0.292 ----- -3.437 -2.912 0.354 RESID 38 (E): 3.010 0.052 ----- 0.317 0.247 0.709 RESID 39 (N): 0.937 -0.007 ----- 0.411 -0.588 0.368 RESID 40 (M): 3.050 -0.233 ----- 0.511 1.557 0.552 RESID 41 (S): 2.201 ----- ----- 1.112 ----- -0.279 RESID 42 (L): 3.053 -0.630 ----- 2.435 ----- 0.905 RESID 43 (I): 3.436 -0.141 ----- -2.462 2.885 0.341 RESID 44 (G): -6.253 ----- ----- 1.589 ----- -0.141 RESID 45 (N): -2.585 -0.163 ----- 0.804 -0.724 -0.008 RESID 46 (T): 3.090 0.209 ----- -3.023 1.677 0.003 RESID 47 (L): -0.157 ----- ----- 4.478 0.280 -0.005 RESID 48 (M): 7.987 0.036 ----- 2.188 ----- 0.648 RESID 49 (A): ----- 0.090 ----- -2.139 1.367 -0.316 RESID 50 (A): 1.262 0.063 ----- 0.090 -0.216 -0.176 RESID 51 (M): 3.396 ----- ----- 2.144 -1.844 0.675 RESID 52 (D): -0.780 0.079 ----- -0.413 0.408 -0.031 RESID 53 (N): -0.389 0.136 ----- -0.565 1.020 -0.494 RESID 54 (M): 2.648 -0.004 ----- 1.154 0.874 -0.145 RESID 55 (G): 3.691 ----- ----- 1.405 ----- 0.174 RESID 56 (G): 0.237 ----- ----- 0.502 ----- 0.074 RESID 57 (R): 2.473 -0.221 ----- 0.510 -1.511 -0.142 RESID 58 (I): 1.025 -0.507 ----- 3.141 -1.971 0.003 RESID 59 (T): 2.522 -0.034 ----- -0.229 -1.386 -1.273 RESID 61 (S): ----- -0.208 ----- -0.502 ----- ----- RESID 62 (K): 2.044 ----- ----- 0.612 ----- -0.094 RESID 63 (L): -2.089 -0.062 ----- 0.438 -0.396 -0.318 RESID 64 (Q): -1.656 0.141 ----- -0.524 0.421 -0.712 RESID 65 (A): 0.508 -0.101 ----- 0.703 -0.798 -0.074 RESID 66 (L): ----- -0.446 ----- 0.175 -2.225 0.211 RESID 67 (D): -0.462 0.256 ----- 1.210 0.360 -0.389 RESID 68 (M): -0.668 -0.384 ----- -1.438 ----- 0.497 RESID 69 (A): 2.210 -0.022 ----- 0.381 -0.169 0.943 RESID 70 (F): -0.191 -0.097 ----- 0.921 0.802 0.353 RESID 71 (A): -0.290 -0.447 ----- 0.316 2.011 1.197 RESID 72 (S): -3.395 -0.393 ----- 0.982 -0.205 1.141 RESID 73 (S): 0.263 -0.064 ----- 1.648 0.202 -0.123 RESID 74 (V): 2.060 -0.124 ----- 0.611 0.104 0.571 RESID 75 (A): 0.093 -0.103 ----- 0.592 -0.052 0.838 RESID 76 (Q): -0.186 0.606 ----- -0.534 ----- 1.771 RESID 77 (I): ----- -0.002 ----- -0.574 0.495 -1.150 RESID 78 (A): 1.328 -0.570 ----- 0.667 0.020 0.915 RESID 79 (A): -4.342 0.198 ----- -0.929 0.840 -0.433 RESID 80 (S): 0.387 -0.036 ----- 0.421 0.928 -0.322 RESID 81 (Q): -0.778 0.331 ----- -1.746 0.508 -0.198 RESID 82 (G): 2.609 ----- ----- 0.676 ----- -0.056 RESID 83 (G): -0.417 ----- ----- 0.715 ----- 0.137 RESID 84 (D): 1.463 -0.037 ----- 0.418 -0.266 0.114 RESID 85 (L): 3.853 -0.260 ----- 0.342 -0.493 0.331 RESID 86 (G): 4.369 ----- ----- 0.871 ----- 0.354 RESID 87 (V): 0.725 -0.051 ----- 1.436 -0.072 -0.066 RESID 88 (T): -0.097 -0.050 ----- -0.775 0.223 0.437 RESID 89 (T): 0.080 0.302 ----- 0.536 ----- 0.843 RESID 90 (N): -0.012 -0.099 ----- -0.065 -0.394 -0.086 RESID 91 (A): -0.972 0.233 ----- 0.281 -0.175 -0.295 RESID 92 (I): -0.848 0.307 ----- -1.937 ----- -0.451 RESID 93 (A): -0.546 -0.012 ----- 0.327 0.112 -0.141 RESID 94 (D): 2.304 0.068 ----- 0.413 -0.004 0.443 RESID 95 (A): 1.738 0.213 ----- 0.328 0.050 0.804 RESID 96 (L): 0.503 0.235 ----- 0.041 1.301 0.784 RESID 97 (T): 0.503 0.486 ----- 0.876 -0.182 -0.421 RESID 98 (S): -2.172 -0.030 ----- -0.110 0.187 -0.429 RESID 99 (A): -1.898 0.379 ----- 0.597 0.453 0.258 RESID 100 (F): -0.782 0.021 ----- 2.321 0.812 0.568 RESID 101 (Y): 5.046 -0.414 ----- 2.844 0.188 1.561 RESID 102 (Q): -1.391 -0.220 ----- -0.007 0.100 -0.051 RESID 103 (T): -1.102 -0.089 ----- -1.749 -0.548 -0.628 RESID 104 (T): -2.397 -0.030 ----- -0.219 -0.143 0.131 RESID 105 (G): -0.590 ----- ----- 0.307 ----- -0.022 RESID 106 (V): 0.564 -0.206 ----- 0.229 0.080 -0.286 RESID 107 (V): 8.430 -0.044 ----- 0.762 4.577 0.457 RESID 108 (N): ----- ----- ----- 0.722 -0.633 ----- RESID 109 (S): -1.061 -0.185 ----- -0.085 -0.837 -0.059 RESID 110 (R): 1.173 -0.088 ----- 0.378 -0.382 0.136 RESID 111 (F): 1.311 -0.233 ----- -0.790 -0.509 -0.101 RESID 112 (I): -2.392 -0.119 ----- 0.586 0.115 -1.180 RESID 113 (S): 0.301 -0.124 ----- 0.274 -0.211 0.080 RESID 114 (E): 1.352 -0.074 ----- 0.710 -0.394 0.840 RESID 115 (I): -0.050 -0.024 ----- -0.381 -1.168 0.468 RESID 116 (R): -0.795 -0.184 ----- 1.260 0.511 -0.211 RESID 117 (S): -0.457 -0.132 ----- 0.834 -0.547 0.381 RESID 118 (L): 0.153 -0.216 ----- 0.085 0.565 0.737 RESID 119 (I): 0.261 -0.444 ----- 0.752 0.466 -0.224 RESID 120 (G): -3.616 ----- ----- 0.096 ----- 0.534 RESID 121 (M): -0.262 0.023 ----- 0.519 0.651 0.386 RESID 122 (F): 1.974 0.351 ----- -1.984 0.134 0.857 RESID 123 (A): 2.274 0.230 ----- -0.520 0.794 0.690 RESID 124 (Q): 0.780 0.055 ----- -0.665 0.801 -0.058 RESID 125 (A): -0.050 0.162 ----- -1.336 1.169 0.042 RESID 126 (S): -1.354 0.195 ----- -1.989 1.377 0.341 RESID 127 (A): 1.169 0.179 ----- -1.635 0.871 0.174 RESID 128 (N): 0.466 0.308 ----- -1.466 1.538 0.128 RESID 129 (D): 0.494 0.106 ----- -1.748 0.617 0.135 RESID 130 (V): 1.087 -0.033 ----- -0.883 -0.263 0.122 RESID 131 (Y): 9.745 -0.065 ----- 1.596 -0.247 0.994 RESID 132 (A): -0.400 -0.073 ----- 0.614 0.559 -0.498 RESID 133 (S): -4.738 -0.129 ----- -0.400 -0.210 -0.300 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 124 Average Difference: -0.434 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 133 Average Difference: 0.010 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 129 Average Difference: -0.207 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 110 Average Difference: -0.180 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 127 Average Difference: -0.169 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 105.301 2.849 RESID 3 (G): CA 45.500 45.500 44.945 0.555 RESID 3 (G): H 8.270 8.270 8.329 -0.059 RESID 4 (Q): N 119.700 119.700 118.739 0.961 RESID 4 (Q): HA 4.210 4.210 4.595 -0.385 RESID 4 (Q): CA 55.900 55.900 54.783 1.117 RESID 4 (Q): CB 29.490 29.490 30.743 -1.253 RESID 4 (Q): H 8.140 8.140 7.958 0.182 RESID 5 (A): N 124.130 124.130 123.779 0.351 RESID 5 (A): HA 4.170 4.170 4.585 -0.415 RESID 5 (A): CA 52.880 52.880 52.095 0.785 RESID 5 (A): CB 19.220 19.220 19.630 -0.410 RESID 5 (A): H 8.180 8.180 8.336 -0.156 RESID 6 (N): N 118.550 118.550 118.326 0.224 RESID 6 (N): HA 4.500 4.500 4.361 0.139 RESID 6 (N): CA 52.600 52.600 54.717 -2.117 RESID 6 (N): CB 37.980 37.980 38.709 -0.729 RESID 6 (N): H 8.340 8.340 8.516 -0.176 RESID 7 (T): N 115.300 115.300 108.228 7.072 RESID 7 (T): HA 4.580 4.580 4.175 0.405 RESID 7 (T): CA 56.790 56.790 57.901 -1.111 RESID 7 (T): CB 69.250 69.250 70.519 -1.270 RESID 7 (T): H 7.480 7.480 7.089 0.391 RESID 8 (P): HA 3.830 3.830 4.456 -0.626 RESID 9 (W): N 113.180 113.180 112.310 0.870 RESID 9 (W): HA 4.810 4.810 4.634 0.176 RESID 9 (W): CA 52.900 52.900 56.757 -3.857 RESID 9 (W): CB 28.760 28.760 27.702 1.058 RESID 9 (W): H 7.190 7.190 6.710 0.480 RESID 10 (S): N 110.440 110.440 114.802 -4.362 RESID 10 (S): HA 4.710 4.710 4.361 0.349 RESID 10 (S): CA 59.760 59.760 60.098 -0.338 RESID 10 (S): CB 63.220 63.220 62.826 0.394 RESID 10 (S): H 7.200 7.200 7.252 -0.052 RESID 11 (S): N 112.000 112.000 113.565 -1.565 RESID 11 (S): HA 4.520 4.520 4.581 -0.061 RESID 11 (S): CA 56.930 56.930 56.410 0.520 RESID 11 (S): CB 65.850 65.850 64.455 1.395 RESID 11 (S): H 7.460 7.460 7.213 0.247 RESID 12 (K): N 120.310 120.310 125.758 -5.448 RESID 12 (K): HA 3.940 3.940 4.170 -0.230 RESID 12 (K): CA 60.630 60.630 59.660 0.971 RESID 12 (K): CB 32.100 32.100 32.601 -0.501 RESID 12 (K): H 7.990 7.990 8.844 -0.854 RESID 13 (A): N 119.830 119.830 121.462 -1.632 RESID 13 (A): HA 4.160 4.160 4.120 0.040 RESID 13 (A): CA 55.080 55.080 54.572 0.508 RESID 13 (A): CB 18.150 18.150 18.085 0.065 RESID 13 (A): H 8.360 8.360 8.057 0.303 RESID 14 (N): N 119.060 119.060 117.047 2.013 RESID 14 (N): HA 4.360 4.360 4.476 -0.116 RESID 14 (N): CA 56.140 56.140 54.727 1.413 RESID 14 (N): CB 38.290 38.290 37.930 0.360 RESID 14 (N): H 7.960 7.960 8.128 -0.168 RESID 15 (A): N 125.510 125.510 122.300 3.210 RESID 15 (A): HA 4.340 4.340 3.973 0.367 RESID 15 (A): CA 55.870 55.870 55.015 0.855 RESID 15 (A): CB 19.550 19.550 18.382 1.168 RESID 15 (A): H 8.440 8.440 7.650 0.790 RESID 16 (D): N 118.080 118.080 120.163 -2.083 RESID 16 (D): HA 4.360 4.360 4.223 0.137 RESID 16 (D): CA 57.350 57.350 57.174 0.176 RESID 16 (D): CB 42.310 42.310 40.319 1.991 RESID 16 (D): H 8.390 8.390 7.609 0.781 RESID 17 (A): N 120.350 120.350 121.286 -0.936 RESID 17 (A): HA 4.110 4.110 4.003 0.107 RESID 17 (A): CA 55.100 55.100 54.993 0.107 RESID 17 (A): CB 18.280 18.280 18.220 0.060 RESID 17 (A): H 7.650 7.650 7.498 0.152 RESID 18 (F): N 121.310 121.310 119.533 1.777 RESID 18 (F): HA 3.770 3.770 4.019 -0.249 RESID 18 (F): CA 62.180 62.180 61.647 0.534 RESID 18 (F): CB 39.620 39.620 39.365 0.254 RESID 18 (F): H 8.650 8.650 7.361 1.289 RESID 19 (I): N 119.770 119.770 118.943 0.827 RESID 19 (I): HA 3.460 3.460 3.186 0.274 RESID 19 (I): CA 65.010 65.010 62.978 2.032 RESID 19 (I): CB 37.210 37.210 36.082 1.128 RESID 19 (I): H 8.920 8.920 8.616 0.304 RESID 20 (N): N 116.910 116.910 119.040 -2.130 RESID 20 (N): HA 4.370 4.370 4.383 -0.013 RESID 20 (N): CA 57.100 57.100 56.532 0.568 RESID 20 (N): CB 38.330 38.330 38.447 -0.117 RESID 20 (N): H 8.440 8.440 8.737 -0.297 RESID 21 (S): N 117.000 117.000 115.849 1.151 RESID 21 (S): HA 4.120 4.120 4.110 0.010 RESID 21 (S): CA 62.690 62.690 61.356 1.334 RESID 21 (S): CB 62.800 62.800 62.800 0.000 RESID 21 (S): H 8.130 8.130 8.298 -0.168 RESID 22 (F): N 124.180 124.180 123.262 0.918 RESID 22 (F): HA 3.970 3.970 4.343 -0.373 RESID 22 (F): CA 60.920 60.920 61.350 -0.430 RESID 22 (F): CB 38.380 38.380 39.091 -0.711 RESID 22 (F): H 8.530 8.530 7.994 0.536 RESID 23 (I): N 120.160 120.160 120.411 -0.251 RESID 23 (I): HA 3.030 3.030 3.411 -0.381 RESID 23 (I): CA 64.560 64.560 66.057 -1.497 RESID 23 (I): CB 37.200 37.200 37.706 -0.506 RESID 23 (I): H 8.600 8.600 8.695 -0.095 RESID 24 (S): N 114.900 114.900 115.113 -0.213 RESID 24 (S): HA 4.050 4.050 4.066 -0.017 RESID 24 (S): CA 61.790 61.790 61.823 -0.033 RESID 24 (S): CB 62.840 62.840 62.889 -0.049 RESID 24 (S): H 7.890 7.890 8.348 -0.458 RESID 25 (A): N 123.190 123.190 124.377 -1.187 RESID 25 (A): HA 4.080 4.080 4.049 0.031 RESID 25 (A): CA 55.170 55.170 54.579 0.591 RESID 25 (A): CB 18.210 18.210 18.216 -0.006 RESID 25 (A): H 8.100 8.100 7.566 0.534 RESID 26 (A): N 122.040 122.040 121.587 0.453 RESID 26 (A): HA 4.100 4.100 4.077 0.023 RESID 26 (A): CA 55.550 55.550 54.387 1.163 RESID 26 (A): CB 16.390 16.390 18.081 -1.692 RESID 26 (A): H 8.850 8.850 8.472 0.378 RESID 27 (S): N 116.720 116.720 112.733 3.987 RESID 27 (S): HA 4.160 4.160 4.247 -0.087 RESID 27 (S): CA 62.110 62.110 61.113 0.997 RESID 27 (S): CB 62.930 62.930 63.042 -0.112 RESID 27 (S): H 8.550 8.550 8.368 0.182 RESID 28 (N): N 117.810 117.810 118.218 -0.408 RESID 28 (N): HA 4.590 4.590 4.950 -0.360 RESID 28 (N): CA 54.810 54.810 53.110 1.700 RESID 28 (N): CB 39.030 39.030 39.239 -0.209 RESID 28 (N): H 7.680 7.680 7.773 -0.093 RESID 29 (T): N 109.080 109.080 116.020 -6.940 RESID 29 (T): HA 4.170 4.170 4.312 -0.142 RESID 29 (T): CA 64.530 64.530 64.970 -0.440 RESID 29 (T): CB 71.260 71.260 69.091 2.168 RESID 29 (T): H 7.570 7.570 7.638 -0.068 RESID 30 (G): N 108.750 108.750 109.653 -0.903 RESID 30 (G): CA 46.210 46.210 45.483 0.728 RESID 30 (G): H 7.550 7.550 8.114 -0.564 RESID 31 (S): N 114.870 114.870 114.346 0.524 RESID 31 (S): HA 4.120 4.120 4.378 -0.258 RESID 31 (S): CA 59.750 59.750 57.588 2.162 RESID 31 (S): CB 64.020 64.020 64.081 -0.061 RESID 31 (S): H 7.820 7.820 7.887 -0.067 RESID 32 (F): N 117.840 117.840 121.563 -3.723 RESID 32 (F): HA 4.860 4.860 4.254 0.606 RESID 32 (F): CA 56.460 56.460 58.341 -1.881 RESID 32 (F): CB 41.230 41.230 38.047 3.183 RESID 32 (F): H 8.140 8.140 7.878 0.262 RESID 33 (S): N 120.050 120.050 117.475 2.575 RESID 33 (S): HA 4.470 4.470 4.342 0.128 RESID 33 (S): CA 56.880 56.880 58.331 -1.451 RESID 33 (S): CB 65.740 65.740 64.647 1.093 RESID 33 (S): H 9.410 9.410 8.405 1.005 RESID 34 (Q): N 121.440 121.440 123.667 -2.227 RESID 34 (Q): HA 3.980 3.980 4.035 -0.055 RESID 34 (Q): CA 59.610 59.610 59.791 -0.181 RESID 34 (Q): CB 28.160 28.160 28.692 -0.531 RESID 34 (Q): H 9.000 9.000 8.999 0.001 RESID 35 (D): N 118.150 118.150 118.132 0.018 RESID 35 (D): HA 4.370 4.370 4.444 -0.074 RESID 35 (D): CA 57.470 57.470 57.218 0.252 RESID 35 (D): CB 41.150 41.150 40.283 0.867 RESID 35 (D): H 8.390 8.390 8.034 0.356 RESID 36 (Q): N 118.280 118.280 118.367 -0.087 RESID 36 (Q): HA 3.990 3.990 4.249 -0.259 RESID 36 (Q): CA 59.370 59.370 57.718 1.652 RESID 36 (Q): CB 29.930 29.930 28.759 1.171 RESID 36 (Q): H 7.690 7.690 7.815 -0.125 RESID 37 (M): N 117.430 117.430 119.448 -2.018 RESID 37 (M): HA 4.260 4.260 3.984 0.276 RESID 37 (M): CA 56.600 56.600 59.305 -2.705 RESID 37 (M): CB 29.410 29.410 32.445 -3.035 RESID 37 (M): H 8.320 8.320 8.636 -0.316 RESID 38 (E): N 122.270 122.270 119.117 3.153 RESID 38 (E): HA 3.990 3.990 3.954 0.036 RESID 38 (E): CA 59.610 59.610 59.447 0.163 RESID 38 (E): CB 29.090 29.090 29.362 -0.272 RESID 38 (E): H 8.480 8.480 8.117 0.363 RESID 39 (N): N 119.510 119.510 117.927 1.583 RESID 39 (N): HA 4.480 4.480 4.474 0.006 RESID 39 (N): CA 56.050 56.050 55.750 0.300 RESID 39 (N): CB 37.780 37.780 37.846 -0.066 RESID 39 (N): H 7.910 7.910 7.695 0.215 RESID 40 (M): N 121.400 121.400 116.726 4.674 RESID 40 (M): HA 3.810 3.810 4.140 -0.330 RESID 40 (M): CA 59.960 59.960 57.327 2.633 RESID 40 (M): CB 34.010 34.010 31.363 2.647 RESID 40 (M): H 8.570 8.570 7.740 0.830 RESID 41 (S): N 115.230 115.230 114.284 0.946 RESID 41 (S): CA 61.850 61.850 61.272 0.578 RESID 41 (S): H 7.970 7.970 8.002 -0.032 RESID 42 (L): N 123.360 123.360 119.457 3.903 RESID 42 (L): HA 3.710 3.710 4.263 -0.553 RESID 42 (L): CA 58.180 58.180 55.825 2.355 RESID 42 (L): H 8.160 8.160 7.601 0.559 RESID 43 (I): N 120.360 120.360 116.572 3.788 RESID 43 (I): HA 4.170 4.170 4.206 -0.036 RESID 43 (I): CA 56.880 56.880 60.336 -3.456 RESID 43 (I): CB 42.050 42.050 40.122 1.928 RESID 43 (I): H 7.890 7.890 7.814 0.076 RESID 44 (G): N 108.000 108.000 112.848 -4.848 RESID 44 (G): CA 48.330 48.330 46.874 1.456 RESID 44 (G): H 8.620 8.620 8.575 0.045 RESID 45 (N): N 119.280 119.280 123.509 -4.229 RESID 45 (N): HA 4.410 4.410 4.538 -0.128 RESID 45 (N): CA 56.450 56.450 55.602 0.848 RESID 45 (N): CB 37.470 37.470 38.400 -0.930 RESID 45 (N): H 8.220 8.220 8.265 -0.045 RESID 46 (T): N 117.950 117.950 115.517 2.433 RESID 46 (T): HA 4.350 4.350 4.084 0.266 RESID 46 (T): CA 62.540 62.540 66.083 -3.543 RESID 46 (T): CB 69.950 69.950 68.680 1.270 RESID 46 (T): H 8.030 8.030 8.176 -0.146 RESID 47 (L): N 122.190 122.190 123.272 -1.082 RESID 47 (L): CA 62.620 62.620 57.967 4.654 RESID 47 (L): CB 41.990 41.990 41.731 0.259 RESID 47 (L): H 7.910 7.910 7.606 0.304 RESID 48 (M): N 124.700 124.700 117.883 6.817 RESID 48 (M): HA 4.120 4.120 3.991 0.129 RESID 48 (M): CA 59.230 59.230 58.653 0.577 RESID 48 (M): H 8.250 8.250 7.483 0.767 RESID 49 (A): HA 4.170 4.170 4.303 -0.133 RESID 49 (A): CA 52.590 52.590 54.645 -2.055 RESID 49 (A): CB 19.440 19.440 18.102 1.339 RESID 49 (A): H 7.580 7.580 7.839 -0.259 RESID 50 (A): N 123.320 123.320 121.479 1.841 RESID 50 (A): HA 4.140 4.140 4.060 0.080 RESID 50 (A): CA 54.850 54.850 54.730 0.120 RESID 50 (A): CB 18.140 18.140 18.320 -0.180 RESID 50 (A): H 7.860 7.860 7.840 0.020 RESID 51 (M): N 119.320 119.320 117.433 1.887 RESID 51 (M): CA 59.580 59.580 59.304 0.276 RESID 51 (M): CB 29.030 29.030 31.997 -2.967 RESID 51 (M): H 8.390 8.390 7.775 0.615 RESID 52 (D): N 119.990 119.990 120.319 -0.329 RESID 52 (D): HA 4.460 4.460 4.409 0.051 RESID 52 (D): CA 56.660 56.660 57.091 -0.431 RESID 52 (D): CB 40.860 40.860 39.826 1.034 RESID 52 (D): H 7.860 7.860 8.089 -0.229 RESID 53 (N): N 117.480 117.480 118.095 -0.615 RESID 53 (N): HA 4.620 4.620 4.505 0.115 RESID 53 (N): CA 54.400 54.400 54.980 -0.580 RESID 53 (N): CB 39.160 39.160 38.108 1.052 RESID 53 (N): H 7.850 7.850 8.039 -0.189 RESID 54 (M): N 118.520 118.520 116.232 2.288 RESID 54 (M): HA 4.250 4.250 4.272 -0.022 RESID 54 (M): CA 57.250 57.250 56.276 0.974 RESID 54 (M): CB 33.180 33.180 32.614 0.566 RESID 54 (M): H 7.780 7.780 7.818 -0.038 RESID 55 (G): N 107.550 107.550 103.318 4.232 RESID 55 (G): CA 46.270 46.270 44.921 1.349 RESID 55 (G): H 7.980 7.980 7.737 0.243 RESID 56 (G): N 107.940 107.940 107.598 0.342 RESID 56 (G): CA 45.440 45.440 45.002 0.438 RESID 56 (G): H 8.380 8.380 8.420 -0.040 RESID 57 (R): N 121.290 121.290 119.341 1.949 RESID 57 (R): HA 4.420 4.420 4.669 -0.249 RESID 57 (R): CA 55.310 55.310 54.611 0.699 RESID 57 (R): CB 30.330 30.330 31.506 -1.176 RESID 57 (R): H 7.820 7.820 7.909 -0.089 RESID 58 (I): N 124.370 124.370 124.366 0.004 RESID 58 (I): HA 3.980 3.980 4.355 -0.375 RESID 58 (I): CA 62.090 62.090 59.097 2.993 RESID 58 (I): CB 37.880 37.880 40.251 -2.371 RESID 58 (I): H 8.340 8.340 8.529 -0.189 RESID 59 (T): N 116.580 116.580 116.417 0.163 RESID 59 (T): HA 4.770 4.770 4.884 -0.114 RESID 59 (T): CA 58.630 58.630 58.833 -0.203 RESID 59 (T): CB 69.270 69.270 70.174 -0.904 RESID 59 (T): H 6.790 6.790 8.305 -1.515 RESID 61 (S): HA 4.290 4.290 4.499 -0.209 RESID 61 (S): CA 61.130 61.130 61.476 -0.346 RESID 62 (K): N 124.450 124.450 122.565 1.885 RESID 62 (K): CA 59.700 59.700 59.323 0.377 RESID 62 (K): H 7.580 7.580 7.991 -0.411 RESID 63 (L): N 118.100 118.100 119.584 -1.484 RESID 63 (L): HA 3.920 3.920 3.945 -0.025 RESID 63 (L): CA 58.270 58.270 57.829 0.441 RESID 63 (L): CB 41.220 41.220 41.939 -0.719 RESID 63 (L): H 7.830 7.830 7.955 -0.125 RESID 64 (Q): N 116.980 116.980 118.120 -1.140 RESID 64 (Q): HA 4.070 4.070 3.844 0.226 RESID 64 (Q): CA 58.850 58.850 59.199 -0.349 RESID 64 (Q): CB 28.710 28.710 28.160 0.550 RESID 64 (Q): H 7.840 7.840 7.883 -0.043 RESID 65 (A): N 121.530 121.530 121.807 -0.277 RESID 65 (A): HA 4.040 4.040 4.101 -0.061 RESID 65 (A): CA 55.270 55.270 54.484 0.785 RESID 65 (A): CB 17.700 17.700 18.548 -0.848 RESID 65 (A): H 7.510 7.510 7.573 -0.063 RESID 66 (L): HA 3.600 3.600 3.974 -0.374 RESID 66 (L): CA 58.030 58.030 58.246 -0.216 RESID 66 (L): CB 39.950 39.950 42.033 -2.083 RESID 66 (L): H 7.660 7.660 8.296 -0.636 RESID 67 (D): N 119.370 119.370 119.580 -0.210 RESID 67 (D): HA 4.410 4.410 4.289 0.121 RESID 67 (D): CA 58.340 58.340 57.287 1.053 RESID 67 (D): CB 40.740 40.740 40.328 0.412 RESID 67 (D): H 8.470 8.470 8.778 -0.308 RESID 68 (M): N 116.880 116.880 116.704 0.176 RESID 68 (M): HA 3.780 3.780 4.210 -0.430 RESID 68 (M): CA 57.890 57.890 58.429 -0.539 RESID 68 (M): H 7.980 7.980 7.295 0.685 RESID 69 (A): N 125.040 125.040 123.304 1.736 RESID 69 (A): HA 4.080 4.080 4.056 0.024 RESID 69 (A): CA 55.240 55.240 55.107 0.133 RESID 69 (A): CB 17.630 17.630 17.826 -0.196 RESID 69 (A): H 8.300 8.300 8.210 0.090 RESID 70 (F): N 118.720 118.720 119.231 -0.511 RESID 70 (F): HA 3.930 3.930 3.989 -0.059 RESID 70 (F): CA 62.040 62.040 61.462 0.577 RESID 70 (F): CB 39.820 39.820 38.882 0.938 RESID 70 (F): H 8.490 8.490 7.922 0.568 RESID 71 (A): N 119.680 119.680 120.603 -0.923 RESID 71 (A): HA 3.590 3.590 4.004 -0.414 RESID 71 (A): CA 55.520 55.520 55.148 0.372 RESID 71 (A): CB 19.660 19.660 18.059 1.601 RESID 71 (A): H 8.970 8.970 7.700 1.270 RESID 72 (S): N 110.850 110.850 115.427 -4.577 RESID 72 (S): HA 4.050 4.050 4.279 -0.229 RESID 72 (S): CA 62.460 62.460 62.296 0.164 RESID 72 (S): CB 62.430 62.430 63.021 -0.591 RESID 72 (S): H 8.560 8.560 7.950 0.610 RESID 73 (S): N 117.780 117.780 119.214 -1.434 RESID 73 (S): HA 4.100 4.100 4.085 0.015 RESID 73 (S): CA 62.770 62.770 61.751 1.020 RESID 73 (S): CB 62.980 62.980 62.952 0.028 RESID 73 (S): H 7.390 7.390 8.450 -1.060 RESID 74 (V): N 120.390 120.390 122.813 -2.423 RESID 74 (V): HA 3.380 3.380 3.378 0.002 RESID 74 (V): CA 66.800 66.800 65.616 1.184 RESID 74 (V): CB 31.120 31.120 31.152 -0.032 RESID 74 (V): H 7.980 7.980 7.856 0.124 RESID 75 (A): N 121.420 121.420 120.549 0.871 RESID 75 (A): HA 3.850 3.850 3.876 -0.026 RESID 75 (A): CA 55.330 55.330 55.021 0.309 RESID 75 (A): CB 17.980 17.980 18.025 -0.045 RESID 75 (A): H 8.380 8.380 7.776 0.604 RESID 76 (Q): N 118.530 118.530 118.683 -0.153 RESID 76 (Q): HA 4.080 4.080 3.504 0.576 RESID 76 (Q): CA 57.910 57.910 58.499 -0.589 RESID 76 (Q): H 8.890 8.890 7.250 1.640 RESID 77 (I): HA 3.650 3.650 3.641 0.009 RESID 77 (I): CA 64.500 64.500 65.102 -0.602 RESID 77 (I): CB 38.410 38.410 37.907 0.503 RESID 77 (I): H 7.330 7.330 8.181 -0.851 RESID 78 (A): N 122.510 122.510 120.996 1.514 RESID 78 (A): HA 3.930 3.930 4.356 -0.426 RESID 78 (A): CA 55.190 55.190 54.838 0.352 RESID 78 (A): CB 18.680 18.680 18.656 0.024 RESID 78 (A): H 8.530 8.530 7.697 0.833 RESID 79 (A): N 116.840 116.840 121.574 -4.734 RESID 79 (A): HA 4.240 4.240 4.011 0.229 RESID 79 (A): CA 53.550 53.550 54.539 -0.989 RESID 79 (A): CB 19.380 19.380 18.323 1.057 RESID 79 (A): H 8.040 8.040 8.530 -0.490 RESID 80 (S): N 113.080 113.080 112.371 0.709 RESID 80 (S): HA 4.210 4.210 4.170 0.040 RESID 80 (S): CA 60.780 60.780 60.067 0.713 RESID 80 (S): CB 63.880 63.880 63.130 0.750 RESID 80 (S): H 7.650 7.650 8.079 -0.429 RESID 81 (Q): N 119.980 119.980 120.819 -0.839 RESID 81 (Q): HA 4.360 4.360 4.181 0.179 RESID 81 (Q): CA 56.080 56.080 57.779 -1.699 RESID 81 (Q): CB 29.520 29.520 28.787 0.733 RESID 81 (Q): H 7.730 7.730 7.928 -0.198 RESID 82 (G): N 107.940 107.940 105.692 2.248 RESID 82 (G): CA 45.470 45.470 44.915 0.555 RESID 82 (G): H 7.970 7.970 8.125 -0.155 RESID 83 (G): N 108.530 108.530 107.993 0.537 RESID 83 (G): CA 45.040 45.040 44.250 0.790 RESID 83 (G): H 8.220 8.220 7.894 0.326 RESID 84 (D): N 121.660 121.660 119.983 1.677 RESID 84 (D): HA 4.570 4.570 4.544 0.026 RESID 84 (D): CA 54.090 54.090 53.908 0.182 RESID 84 (D): CB 41.620 41.620 41.270 0.350 RESID 84 (D): H 8.350 8.350 8.318 0.032 RESID 85 (L): N 128.240 128.240 128.108 0.132 RESID 85 (L): HA 4.150 4.150 4.152 -0.002 RESID 85 (L): CA 56.950 56.950 56.560 0.390 RESID 85 (L): CB 42.000 42.000 42.055 -0.055 RESID 85 (L): H 8.730 8.730 8.758 -0.028 RESID 86 (G): N 111.510 111.510 107.745 3.765 RESID 86 (G): CA 47.670 47.670 47.279 0.391 RESID 86 (G): H 8.690 8.690 8.077 0.613 RESID 87 (V): N 123.050 123.050 122.530 0.520 RESID 87 (V): HA 3.700 3.700 3.626 0.074 RESID 87 (V): CA 66.180 66.180 66.593 -0.413 RESID 87 (V): CB 32.020 32.020 31.367 0.653 RESID 87 (V): H 7.820 7.820 7.503 0.317 RESID 88 (T): N 116.520 116.520 117.344 -0.824 RESID 88 (T): HA 3.680 3.680 3.803 -0.123 RESID 88 (T): CA 66.570 66.570 67.337 -0.767 RESID 88 (T): CB 68.640 68.640 68.135 0.505 RESID 88 (T): H 8.090 8.090 7.656 0.434 RESID 89 (T): N 117.190 117.190 118.197 -1.007 RESID 89 (T): HA 4.210 4.210 3.973 0.237 RESID 89 (T): CA 68.070 68.070 67.424 0.646 RESID 89 (T): H 8.520 8.520 8.727 -0.207 RESID 90 (N): N 120.410 120.410 119.896 0.514 RESID 90 (N): HA 4.420 4.420 4.526 -0.106 RESID 90 (N): CA 56.150 56.150 55.524 0.626 RESID 90 (N): CB 37.880 37.880 37.990 -0.111 RESID 90 (N): H 7.810 7.810 7.746 0.064 RESID 91 (A): N 123.150 123.150 124.365 -1.215 RESID 91 (A): HA 4.320 4.320 4.144 0.176 RESID 91 (A): CA 55.500 55.500 55.226 0.274 RESID 91 (A): CB 18.450 18.450 18.793 -0.343 RESID 91 (A): H 8.070 8.070 8.541 -0.471 RESID 92 (I): N 117.980 117.980 119.153 -1.173 RESID 92 (I): HA 3.940 3.940 3.725 0.215 RESID 92 (I): CA 63.520 63.520 65.695 -2.175 RESID 92 (I): H 8.260 8.260 8.808 -0.548 RESID 93 (A): N 122.650 122.650 122.921 -0.271 RESID 93 (A): HA 4.070 4.070 4.070 0.000 RESID 93 (A): CA 56.080 56.080 55.807 0.273 RESID 93 (A): CB 18.240 18.240 18.070 0.170 RESID 93 (A): H 8.390 8.390 8.377 0.013 RESID 94 (D): N 122.060 122.060 119.595 2.465 RESID 94 (D): HA 4.400 4.400 4.346 0.054 RESID 94 (D): CA 57.790 57.790 57.222 0.568 RESID 94 (D): CB 40.140 40.140 40.206 -0.066 RESID 94 (D): H 8.840 8.840 7.994 0.846 RESID 95 (A): N 124.380 124.380 122.322 2.058 RESID 95 (A): HA 4.120 4.120 3.942 0.178 RESID 95 (A): CA 55.220 55.220 54.898 0.322 RESID 95 (A): CB 18.060 18.060 18.152 -0.093 RESID 95 (A): H 8.410 8.410 7.777 0.633 RESID 96 (L): N 118.530 118.530 118.219 0.311 RESID 96 (L): HA 4.040 4.040 3.887 0.153 RESID 96 (L): CA 58.020 58.020 58.125 -0.105 RESID 96 (L): CB 43.390 43.390 42.065 1.325 RESID 96 (L): H 8.870 8.870 8.316 0.554 RESID 97 (T): N 117.790 117.790 117.780 0.010 RESID 97 (T): HA 4.540 4.540 4.083 0.457 RESID 97 (T): CA 68.730 68.730 67.895 0.835 RESID 97 (T): CB 68.650 68.650 68.691 -0.041 RESID 97 (T): H 8.450 8.450 8.616 -0.166 RESID 98 (S): N 115.210 115.210 117.593 -2.383 RESID 98 (S): HA 4.240 4.240 4.273 -0.033 RESID 98 (S): CA 61.890 61.890 61.722 0.168 RESID 98 (S): CB 63.040 63.040 62.922 0.118 RESID 98 (S): H 7.900 7.900 8.101 -0.201 RESID 99 (A): N 123.150 123.150 124.924 -1.774 RESID 99 (A): HA 4.330 4.330 4.067 0.263 RESID 99 (A): CA 55.330 55.330 54.462 0.868 RESID 99 (A): CB 18.180 18.180 17.838 0.342 RESID 99 (A): H 8.050 8.050 7.486 0.564 RESID 100 (F): N 118.170 118.170 119.478 -1.308 RESID 100 (F): HA 4.210 4.210 4.161 0.049 RESID 100 (F): CA 64.110 64.110 62.202 1.908 RESID 100 (F): CB 39.180 39.180 38.482 0.698 RESID 100 (F): H 8.630 8.630 8.251 0.379 RESID 101 (Y): N 120.660 120.660 115.385 5.275 RESID 101 (Y): HA 3.980 3.980 4.361 -0.381 RESID 101 (Y): CA 62.380 62.380 59.345 3.035 RESID 101 (Y): CB 37.680 37.680 37.540 0.140 RESID 101 (Y): H 8.530 8.530 7.002 1.528 RESID 102 (Q): N 114.920 114.920 116.806 -1.886 RESID 102 (Q): HA 4.070 4.070 4.285 -0.215 RESID 102 (Q): CA 57.860 57.860 57.688 0.172 RESID 102 (Q): CB 29.720 29.720 29.366 0.354 RESID 102 (Q): H 8.340 8.340 8.109 0.231 RESID 103 (T): N 108.790 108.790 109.837 -1.047 RESID 103 (T): HA 4.380 4.380 4.426 -0.046 RESID 103 (T): CA 62.550 62.550 63.810 -1.260 RESID 103 (T): CB 70.160 70.160 70.004 0.157 RESID 103 (T): H 7.530 7.530 8.366 -0.836 RESID 104 (T): N 112.180 112.180 114.503 -2.323 RESID 104 (T): HA 4.430 4.430 4.451 -0.021 RESID 104 (T): CA 62.230 62.230 62.583 -0.353 RESID 104 (T): CB 70.560 70.560 71.270 -0.710 RESID 104 (T): H 8.550 8.550 8.225 0.325 RESID 105 (G): N 109.480 109.480 111.688 -2.208 RESID 105 (G): CA 45.500 45.500 45.025 0.475 RESID 105 (G): H 8.330 8.330 8.426 -0.096 RESID 106 (V): N 119.710 119.710 118.912 0.798 RESID 106 (V): HA 4.170 4.170 4.346 -0.176 RESID 106 (V): CA 60.880 60.880 59.956 0.924 RESID 106 (V): CB 35.010 35.010 35.005 0.005 RESID 106 (V): H 7.690 7.690 7.487 0.203 RESID 107 (V): N 125.410 125.410 115.615 9.795 RESID 107 (V): HA 4.000 4.000 4.085 -0.085 RESID 107 (V): CA 63.410 63.410 62.250 1.160 RESID 107 (V): CB 36.500 36.500 31.972 4.528 RESID 107 (V): H 8.480 8.480 8.062 0.418 RESID 108 (N): CA 56.390 56.390 55.659 0.731 RESID 108 (N): CB 37.720 37.720 38.301 -0.581 RESID 109 (S): N 114.880 114.880 116.407 -1.527 RESID 109 (S): HA 4.060 4.060 4.076 -0.016 RESID 109 (S): CA 61.280 61.280 62.637 -1.357 RESID 109 (S): CB 61.880 61.880 62.579 -0.699 RESID 109 (S): H 8.400 8.400 8.584 -0.184 RESID 110 (R): N 124.470 124.470 122.314 2.156 RESID 110 (R): HA 4.040 4.040 4.109 -0.069 RESID 110 (R): CA 59.190 59.190 59.241 -0.051 RESID 110 (R): CB 29.410 29.410 29.984 -0.574 RESID 110 (R): H 7.580 7.580 7.798 -0.218 RESID 111 (F): N 120.720 120.720 119.711 1.009 RESID 111 (F): HA 4.220 4.220 4.457 -0.237 RESID 111 (F): CA 60.480 60.480 60.832 -0.352 RESID 111 (F): CB 39.500 39.500 39.983 -0.483 RESID 111 (F): H 7.470 7.470 7.460 0.010 RESID 112 (I): N 116.540 116.540 119.545 -3.005 RESID 112 (I): HA 3.550 3.550 3.633 -0.083 RESID 112 (I): CA 65.640 65.640 65.837 -0.197 RESID 112 (I): CB 37.570 37.570 37.743 -0.173 RESID 112 (I): H 7.480 7.480 9.325 -1.845 RESID 113 (S): N 115.790 115.790 115.087 0.703 RESID 113 (S): HA 3.980 3.980 4.067 -0.087 RESID 113 (S): CA 62.450 62.450 62.327 0.123 RESID 113 (S): CB 62.710 62.710 62.711 -0.001 RESID 113 (S): H 8.280 8.280 8.652 -0.372 RESID 114 (E): N 122.580 122.580 121.801 0.779 RESID 114 (E): HA 3.980 3.980 4.064 -0.084 RESID 114 (E): CA 59.560 59.560 59.066 0.494 RESID 114 (E): CB 29.190 29.190 29.375 -0.184 RESID 114 (E): H 8.330 8.330 7.400 0.930 RESID 115 (I): N 120.010 120.010 120.178 -0.168 RESID 115 (I): HA 3.610 3.610 3.629 -0.019 RESID 115 (I): CA 65.060 65.060 65.409 -0.349 RESID 115 (I): CB 36.510 36.510 37.814 -1.304 RESID 115 (I): H 7.810 7.810 7.511 0.299 RESID 116 (R): N 119.620 119.620 120.896 -1.276 RESID 116 (R): HA 3.730 3.730 3.848 -0.118 RESID 116 (R): CA 61.190 61.190 60.386 0.804 RESID 116 (R): CB 30.270 30.270 29.974 0.296 RESID 116 (R): H 8.350 8.350 8.855 -0.505 RESID 117 (S): N 115.200 115.200 114.235 0.965 RESID 117 (S): HA 4.140 4.140 4.282 -0.142 RESID 117 (S): CA 61.720 61.720 61.072 0.648 RESID 117 (S): CB 62.690 62.690 62.968 -0.278 RESID 117 (S): H 7.980 7.980 7.696 0.284 RESID 118 (L): N 123.530 123.530 122.743 0.787 RESID 118 (L): HA 3.840 3.840 4.001 -0.161 RESID 118 (L): CA 58.050 58.050 58.131 -0.081 RESID 118 (L): CB 42.470 42.470 42.141 0.329 RESID 118 (L): H 8.170 8.170 7.465 0.705 RESID 119 (I): N 119.100 119.100 118.907 0.193 RESID 119 (I): HA 3.510 3.510 3.906 -0.396 RESID 119 (I): CA 66.640 66.640 65.851 0.789 RESID 119 (I): CB 38.010 38.010 37.672 0.338 RESID 119 (I): H 8.380 8.380 8.829 -0.449 RESID 120 (G): N 103.740 103.740 106.412 -2.672 RESID 120 (G): CA 47.380 47.380 46.924 0.456 RESID 120 (G): H 8.170 8.170 7.730 0.440 RESID 121 (M): N 120.940 120.940 121.519 -0.579 RESID 121 (M): HA 4.070 4.070 4.090 -0.020 RESID 121 (M): CA 58.730 58.730 58.033 0.697 RESID 121 (M): CB 32.990 32.990 32.393 0.597 RESID 121 (M): H 7.690 7.690 7.294 0.396 RESID 122 (F): N 119.500 119.500 117.449 2.051 RESID 122 (F): HA 4.390 4.390 4.086 0.304 RESID 122 (F): CA 59.720 59.720 61.640 -1.920 RESID 122 (F): CB 38.260 38.260 38.169 0.091 RESID 122 (F): H 8.470 8.470 7.808 0.662 RESID 123 (A): N 122.250 122.250 119.378 2.872 RESID 123 (A): HA 4.200 4.200 3.981 0.219 RESID 123 (A): CA 54.340 54.340 54.794 -0.454 RESID 123 (A): CB 19.140 19.140 18.248 0.892 RESID 123 (A): H 8.360 8.360 7.735 0.625 RESID 124 (Q): N 117.120 117.120 117.417 -0.297 RESID 124 (Q): HA 4.150 4.150 4.046 0.104 RESID 124 (Q): CA 57.170 57.170 58.263 -1.093 RESID 124 (Q): CB 29.040 29.040 28.670 0.370 RESID 124 (Q): H 7.720 7.720 7.707 0.013 RESID 125 (A): N 122.810 122.810 121.886 0.924 RESID 125 (A): HA 4.210 4.210 4.128 0.082 RESID 125 (A): CA 53.650 53.650 54.699 -1.049 RESID 125 (A): CB 18.960 18.960 18.000 0.960 RESID 125 (A): H 7.890 7.890 7.653 0.237 RESID 126 (S): N 113.750 113.750 115.036 -1.286 RESID 126 (S): HA 4.360 4.360 4.137 0.223 RESID 126 (S): CA 59.090 59.090 60.875 -1.785 RESID 126 (S): CB 63.850 63.850 62.780 1.070 RESID 126 (S): H 7.980 7.980 7.559 0.421 RESID 127 (A): N 124.960 124.960 124.309 0.651 RESID 127 (A): HA 4.240 4.240 4.073 0.167 RESID 127 (A): CA 53.170 53.170 54.294 -1.124 RESID 127 (A): CB 19.010 19.010 18.491 0.519 RESID 127 (A): H 7.960 7.960 7.717 0.243 RESID 128 (N): N 116.910 116.910 117.333 -0.423 RESID 128 (N): HA 4.630 4.630 4.584 0.046 RESID 128 (N): CA 53.550 53.550 55.637 -2.087 RESID 128 (N): CB 39.180 39.180 37.951 1.229 RESID 128 (N): H 8.100 8.100 8.006 0.094 RESID 129 (D): N 120.680 120.680 116.765 3.915 RESID 129 (D): HA 4.530 4.530 4.520 0.010 RESID 129 (D): CA 54.700 54.700 55.984 -1.284 RESID 129 (D): CB 41.150 41.150 41.542 -0.392 RESID 129 (D): H 8.110 8.110 7.630 0.480 RESID 130 (V): N 119.670 119.670 114.671 4.999 RESID 130 (V): HA 3.870 3.870 3.759 0.111 RESID 130 (V): CA 63.170 63.170 61.307 1.863 RESID 130 (V): CB 32.410 32.410 32.231 0.179 RESID 130 (V): H 7.860 7.860 7.361 0.499 RESID 131 (Y): N 122.030 122.030 118.473 3.557 RESID 131 (Y): HA 4.470 4.470 4.010 0.460 RESID 131 (Y): CA 58.090 58.090 60.148 -2.058 RESID 131 (Y): CB 38.450 38.450 36.209 2.241 RESID 131 (Y): H 8.040 8.040 7.650 0.390 RESID 132 (A): N 124.840 124.840 124.807 0.033 RESID 132 (A): HA 4.220 4.220 4.713 -0.493 RESID 132 (A): CA 52.840 52.840 51.368 1.472 RESID 132 (A): CB 19.240 19.240 19.762 -0.522 RESID 132 (A): H 7.920 7.920 8.354 -0.434 RESID 133 (S): N 114.780 114.780 118.446 -3.666 RESID 133 (S): HA 4.340 4.340 4.333 0.007 RESID 133 (S): CA 58.410 58.410 58.574 -0.164 RESID 133 (S): CB 64.040 64.040 63.788 0.252 RESID 133 (S): H 8.100 8.100 8.013 0.087 N HA C CA CB H RESID 4 (Q): 0.961 -0.385 ----- 1.117 -1.253 0.182 RESID 5 (A): 0.351 -0.415 ----- 0.785 -0.410 -0.156 RESID 6 (N): 0.224 0.139 ----- -2.117 -0.729 -0.176 RESID 7 (T): 7.072 0.405 ----- -1.111 -1.270 0.391 RESID 8 (P): ----- -0.626 ----- ----- ----- ----- RESID 9 (W): 0.870 0.176 ----- -3.857 1.058 0.480 RESID 10 (S): -4.362 0.349 ----- -0.338 0.394 -0.052 RESID 11 (S): -1.565 -0.061 ----- 0.520 1.395 0.247 RESID 12 (K): -5.448 -0.230 ----- 0.971 -0.501 -0.854 RESID 13 (A): -1.632 0.040 ----- 0.508 0.065 0.303 RESID 14 (N): 2.013 -0.116 ----- 1.413 0.360 -0.168 RESID 15 (A): 3.210 0.367 ----- 0.855 1.168 0.790 RESID 16 (D): -2.083 0.137 ----- 0.176 1.991 0.781 RESID 17 (A): -0.936 0.107 ----- 0.107 0.060 0.152 RESID 18 (F): 1.777 -0.249 ----- 0.534 0.254 1.289 RESID 19 (I): 0.827 0.274 ----- 2.032 1.128 0.304 RESID 20 (N): -2.130 -0.013 ----- 0.568 -0.117 -0.297 RESID 21 (S): 1.151 0.010 ----- 1.334 0.000 -0.168 RESID 22 (F): 0.918 -0.373 ----- -0.430 -0.711 0.536 RESID 23 (I): -0.251 -0.381 ----- -1.497 -0.506 -0.095 RESID 24 (S): -0.213 -0.017 ----- -0.033 -0.049 -0.458 RESID 25 (A): -1.187 0.031 ----- 0.591 -0.006 0.534 RESID 26 (A): 0.453 0.023 ----- 1.163 -1.692 0.378 RESID 27 (S): 3.987 -0.087 ----- 0.997 -0.112 0.182 RESID 28 (N): -0.408 -0.360 ----- 1.700 -0.209 -0.093 RESID 29 (T): -6.940 -0.142 ----- -0.440 2.168 -0.068 RESID 30 (G): -0.903 ----- ----- 0.728 ----- -0.564 RESID 31 (S): 0.524 -0.258 ----- 2.162 -0.061 -0.067 RESID 32 (F): -3.723 0.606 ----- -1.881 3.183 0.262 RESID 33 (S): 2.575 0.128 ----- -1.451 1.093 1.005 RESID 34 (Q): -2.227 -0.055 ----- -0.181 -0.531 0.001 RESID 35 (D): 0.018 -0.074 ----- 0.252 0.867 0.356 RESID 36 (Q): -0.087 -0.259 ----- 1.652 1.171 -0.125 RESID 37 (M): -2.018 0.276 ----- -2.705 -3.035 -0.316 RESID 38 (E): 3.153 0.036 ----- 0.163 -0.272 0.363 RESID 39 (N): 1.583 0.006 ----- 0.300 -0.066 0.215 RESID 40 (M): 4.674 -0.330 ----- 2.633 2.647 0.830 RESID 41 (S): 0.946 ----- ----- 0.578 ----- -0.032 RESID 42 (L): 3.903 -0.553 ----- 2.355 ----- 0.559 RESID 43 (I): 3.788 -0.036 ----- -3.456 1.928 0.076 RESID 44 (G): -4.848 ----- ----- 1.456 ----- 0.045 RESID 45 (N): -4.229 -0.128 ----- 0.848 -0.930 -0.045 RESID 46 (T): 2.433 0.266 ----- -3.543 1.270 -0.146 RESID 47 (L): -1.082 ----- ----- 4.654 0.259 0.304 RESID 48 (M): 6.817 0.129 ----- 0.577 ----- 0.767 RESID 49 (A): ----- -0.133 ----- -2.055 1.339 -0.259 RESID 50 (A): 1.841 0.080 ----- 0.120 -0.180 0.020 RESID 51 (M): 1.887 ----- ----- 0.276 -2.967 0.615 RESID 52 (D): -0.329 0.051 ----- -0.431 1.034 -0.229 RESID 53 (N): -0.615 0.115 ----- -0.580 1.052 -0.189 RESID 54 (M): 2.288 -0.022 ----- 0.974 0.566 -0.038 RESID 55 (G): 4.232 ----- ----- 1.349 ----- 0.243 RESID 56 (G): 0.342 ----- ----- 0.438 ----- -0.040 RESID 57 (R): 1.949 -0.249 ----- 0.699 -1.176 -0.089 RESID 58 (I): 0.004 -0.375 ----- 2.993 -2.371 -0.189 RESID 59 (T): 0.163 -0.114 ----- -0.203 -0.904 -1.515 RESID 61 (S): ----- -0.209 ----- -0.346 ----- ----- RESID 62 (K): 1.885 ----- ----- 0.377 ----- -0.411 RESID 63 (L): -1.484 -0.025 ----- 0.441 -0.719 -0.125 RESID 64 (Q): -1.140 0.226 ----- -0.349 0.550 -0.043 RESID 65 (A): -0.277 -0.061 ----- 0.785 -0.848 -0.063 RESID 66 (L): ----- -0.374 ----- -0.216 -2.083 -0.636 RESID 67 (D): -0.210 0.121 ----- 1.053 0.412 -0.308 RESID 68 (M): 0.176 -0.430 ----- -0.539 ----- 0.685 RESID 69 (A): 1.736 0.024 ----- 0.133 -0.196 0.090 RESID 70 (F): -0.511 -0.059 ----- 0.577 0.938 0.568 RESID 71 (A): -0.923 -0.414 ----- 0.372 1.601 1.270 RESID 72 (S): -4.577 -0.229 ----- 0.164 -0.591 0.610 RESID 73 (S): -1.434 0.015 ----- 1.020 0.028 -1.060 RESID 74 (V): -2.423 0.002 ----- 1.184 -0.032 0.124 RESID 75 (A): 0.871 -0.026 ----- 0.309 -0.045 0.604 RESID 76 (Q): -0.153 0.576 ----- -0.589 ----- 1.640 RESID 77 (I): ----- 0.009 ----- -0.602 0.503 -0.851 RESID 78 (A): 1.514 -0.426 ----- 0.352 0.024 0.833 RESID 79 (A): -4.734 0.229 ----- -0.989 1.057 -0.490 RESID 80 (S): 0.709 0.040 ----- 0.713 0.750 -0.429 RESID 81 (Q): -0.839 0.179 ----- -1.699 0.733 -0.198 RESID 82 (G): 2.248 ----- ----- 0.555 ----- -0.155 RESID 83 (G): 0.537 ----- ----- 0.790 ----- 0.326 RESID 84 (D): 1.677 0.026 ----- 0.182 0.350 0.032 RESID 85 (L): 0.132 -0.002 ----- 0.390 -0.055 -0.028 RESID 86 (G): 3.765 ----- ----- 0.391 ----- 0.613 RESID 87 (V): 0.520 0.074 ----- -0.413 0.653 0.317 RESID 88 (T): -0.824 -0.123 ----- -0.767 0.505 0.434 RESID 89 (T): -1.007 0.237 ----- 0.646 ----- -0.207 RESID 90 (N): 0.514 -0.106 ----- 0.626 -0.111 0.064 RESID 91 (A): -1.215 0.176 ----- 0.274 -0.343 -0.471 RESID 92 (I): -1.173 0.215 ----- -2.175 ----- -0.548 RESID 93 (A): -0.271 0.000 ----- 0.273 0.170 0.013 RESID 94 (D): 2.465 0.054 ----- 0.568 -0.066 0.846 RESID 95 (A): 2.058 0.178 ----- 0.322 -0.093 0.633 RESID 96 (L): 0.311 0.153 ----- -0.105 1.325 0.554 RESID 97 (T): 0.010 0.457 ----- 0.835 -0.041 -0.166 RESID 98 (S): -2.383 -0.033 ----- 0.168 0.118 -0.201 RESID 99 (A): -1.774 0.263 ----- 0.868 0.342 0.564 RESID 100 (F): -1.308 0.049 ----- 1.908 0.698 0.379 RESID 101 (Y): 5.275 -0.381 ----- 3.035 0.140 1.528 RESID 102 (Q): -1.886 -0.215 ----- 0.172 0.354 0.231 RESID 103 (T): -1.047 -0.046 ----- -1.260 0.157 -0.836 RESID 104 (T): -2.323 -0.021 ----- -0.353 -0.710 0.325 RESID 105 (G): -2.208 ----- ----- 0.475 ----- -0.096 RESID 106 (V): 0.798 -0.176 ----- 0.924 0.005 0.203 RESID 107 (V): 9.795 -0.085 ----- 1.160 4.528 0.418 RESID 108 (N): ----- ----- ----- 0.731 -0.581 ----- RESID 109 (S): -1.527 -0.016 ----- -1.357 -0.699 -0.184 RESID 110 (R): 2.156 -0.069 ----- -0.051 -0.574 -0.218 RESID 111 (F): 1.009 -0.237 ----- -0.352 -0.483 0.010 RESID 112 (I): -3.005 -0.083 ----- -0.197 -0.173 -1.845 RESID 113 (S): 0.703 -0.087 ----- 0.123 -0.001 -0.372 RESID 114 (E): 0.779 -0.084 ----- 0.494 -0.184 0.930 RESID 115 (I): -0.168 -0.019 ----- -0.349 -1.304 0.299 RESID 116 (R): -1.276 -0.118 ----- 0.804 0.296 -0.505 RESID 117 (S): 0.965 -0.142 ----- 0.648 -0.278 0.284 RESID 118 (L): 0.787 -0.161 ----- -0.081 0.329 0.705 RESID 119 (I): 0.193 -0.396 ----- 0.789 0.338 -0.449 RESID 120 (G): -2.672 ----- ----- 0.456 ----- 0.440 RESID 121 (M): -0.579 -0.020 ----- 0.697 0.597 0.396 RESID 122 (F): 2.051 0.304 ----- -1.920 0.091 0.662 RESID 123 (A): 2.872 0.219 ----- -0.454 0.892 0.625 RESID 124 (Q): -0.297 0.104 ----- -1.093 0.370 0.013 RESID 125 (A): 0.924 0.082 ----- -1.049 0.960 0.237 RESID 126 (S): -1.286 0.223 ----- -1.785 1.070 0.421 RESID 127 (A): 0.651 0.167 ----- -1.124 0.519 0.243 RESID 128 (N): -0.423 0.046 ----- -2.087 1.229 0.094 RESID 129 (D): 3.915 0.010 ----- -1.284 -0.392 0.480 RESID 130 (V): 4.999 0.111 ----- 1.863 0.179 0.499 RESID 131 (Y): 3.557 0.460 ----- -2.058 2.241 0.390 RESID 132 (A): 0.033 -0.493 ----- 1.472 -0.522 -0.434 RESID 133 (S): -3.666 0.007 ----- -0.164 0.252 0.087 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 124 Average Difference: -0.275 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 133 Average Difference: 0.005 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 129 Average Difference: -0.148 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 110 Average Difference: -0.187 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 127 Average Difference: -0.119 +/- 0.522 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 109.614 -1.464 RESID 3 (G): CA 45.500 45.500 46.038 -0.538 RESID 3 (G): H 8.270 8.270 8.718 -0.448 RESID 4 (Q): N 119.700 119.700 118.489 1.211 RESID 4 (Q): HA 4.210 4.210 4.491 -0.281 RESID 4 (Q): CA 55.900 55.900 54.180 1.720 RESID 4 (Q): CB 29.490 29.490 30.524 -1.034 RESID 4 (Q): H 8.140 8.140 7.724 0.416 RESID 5 (A): N 124.130 124.130 123.559 0.571 RESID 5 (A): HA 4.170 4.170 4.177 -0.007 RESID 5 (A): CA 52.880 52.880 52.176 0.704 RESID 5 (A): CB 19.220 19.220 19.549 -0.329 RESID 5 (A): H 8.180 8.180 8.256 -0.076 RESID 6 (N): N 118.550 118.550 117.109 1.441 RESID 6 (N): HA 4.500 4.500 4.607 -0.107 RESID 6 (N): CA 52.600 52.600 54.175 -1.575 RESID 6 (N): CB 37.980 37.980 38.821 -0.841 RESID 6 (N): H 8.340 8.340 8.544 -0.204 RESID 7 (T): N 115.300 115.300 112.144 3.156 RESID 7 (T): HA 4.580 4.580 4.327 0.253 RESID 7 (T): CA 56.790 56.790 58.765 -1.975 RESID 7 (T): CB 69.250 69.250 69.204 0.046 RESID 7 (T): H 7.480 7.480 7.170 0.310 RESID 8 (P): HA 3.830 3.830 4.474 -0.644 RESID 9 (W): N 113.180 113.180 114.339 -1.159 RESID 9 (W): HA 4.810 4.810 4.570 0.240 RESID 9 (W): CA 52.900 52.900 55.867 -2.967 RESID 9 (W): CB 28.760 28.760 27.837 0.923 RESID 9 (W): H 7.190 7.190 6.709 0.481 RESID 10 (S): N 110.440 110.440 113.059 -2.619 RESID 10 (S): HA 4.710 4.710 4.477 0.233 RESID 10 (S): CA 59.760 59.760 58.278 1.482 RESID 10 (S): CB 63.220 63.220 64.151 -0.931 RESID 10 (S): H 7.200 7.200 7.068 0.132 RESID 11 (S): N 112.000 112.000 117.034 -5.034 RESID 11 (S): HA 4.520 4.520 4.604 -0.084 RESID 11 (S): CA 56.930 56.930 56.927 0.003 RESID 11 (S): CB 65.850 65.850 65.557 0.293 RESID 11 (S): H 7.460 7.460 7.397 0.062 RESID 12 (K): N 120.310 120.310 124.728 -4.418 RESID 12 (K): HA 3.940 3.940 4.069 -0.129 RESID 12 (K): CA 60.630 60.630 59.762 0.868 RESID 12 (K): CB 32.100 32.100 32.692 -0.592 RESID 12 (K): H 7.990 7.990 8.693 -0.703 RESID 13 (A): N 119.830 119.830 120.262 -0.432 RESID 13 (A): HA 4.160 4.160 4.513 -0.353 RESID 13 (A): CA 55.080 55.080 54.357 0.723 RESID 13 (A): CB 18.150 18.150 18.546 -0.396 RESID 13 (A): H 8.360 8.360 8.093 0.267 RESID 14 (N): N 119.060 119.060 116.900 2.160 RESID 14 (N): HA 4.360 4.360 4.455 -0.095 RESID 14 (N): CA 56.140 56.140 55.324 0.816 RESID 14 (N): CB 38.290 38.290 37.633 0.657 RESID 14 (N): H 7.960 7.960 8.277 -0.317 RESID 15 (A): N 125.510 125.510 121.556 3.954 RESID 15 (A): HA 4.340 4.340 4.077 0.263 RESID 15 (A): CA 55.870 55.870 54.939 0.931 RESID 15 (A): CB 19.550 19.550 18.678 0.872 RESID 15 (A): H 8.440 8.440 7.516 0.924 RESID 16 (D): N 118.080 118.080 119.072 -0.992 RESID 16 (D): HA 4.360 4.360 4.240 0.120 RESID 16 (D): CA 57.350 57.350 56.844 0.506 RESID 16 (D): CB 42.310 42.310 40.006 2.304 RESID 16 (D): H 8.390 8.390 7.662 0.728 RESID 17 (A): N 120.350 120.350 121.573 -1.223 RESID 17 (A): HA 4.110 4.110 3.969 0.141 RESID 17 (A): CA 55.100 55.100 54.827 0.273 RESID 17 (A): CB 18.280 18.280 18.166 0.114 RESID 17 (A): H 7.650 7.650 7.587 0.063 RESID 18 (F): N 121.310 121.310 119.510 1.800 RESID 18 (F): HA 3.770 3.770 3.996 -0.226 RESID 18 (F): CA 62.180 62.180 61.730 0.450 RESID 18 (F): CB 39.620 39.620 39.230 0.390 RESID 18 (F): H 8.650 8.650 7.399 1.251 RESID 19 (I): N 119.770 119.770 118.489 1.281 RESID 19 (I): HA 3.460 3.460 2.938 0.522 RESID 19 (I): CA 65.010 65.010 63.056 1.954 RESID 19 (I): CB 37.210 37.210 36.048 1.162 RESID 19 (I): H 8.920 8.920 8.054 0.866 RESID 20 (N): N 116.910 116.910 119.125 -2.215 RESID 20 (N): HA 4.370 4.370 4.381 -0.011 RESID 20 (N): CA 57.100 57.100 56.498 0.602 RESID 20 (N): CB 38.330 38.330 38.543 -0.213 RESID 20 (N): H 8.440 8.440 8.556 -0.116 RESID 21 (S): N 117.000 117.000 115.991 1.009 RESID 21 (S): HA 4.120 4.120 4.134 -0.014 RESID 21 (S): CA 62.690 62.690 61.478 1.212 RESID 21 (S): CB 62.800 62.800 62.506 0.294 RESID 21 (S): H 8.130 8.130 8.587 -0.457 RESID 22 (F): N 124.180 124.180 123.454 0.726 RESID 22 (F): HA 3.970 3.970 4.268 -0.298 RESID 22 (F): CA 60.920 60.920 61.537 -0.617 RESID 22 (F): CB 38.380 38.380 39.102 -0.722 RESID 22 (F): H 8.530 8.530 7.880 0.650 RESID 23 (I): N 120.160 120.160 121.200 -1.040 RESID 23 (I): HA 3.030 3.030 3.535 -0.505 RESID 23 (I): CA 64.560 64.560 65.592 -1.032 RESID 23 (I): CB 37.200 37.200 37.847 -0.647 RESID 23 (I): H 8.600 8.600 8.462 0.138 RESID 24 (S): N 114.900 114.900 115.188 -0.288 RESID 24 (S): HA 4.050 4.050 4.140 -0.090 RESID 24 (S): CA 61.790 61.790 61.883 -0.093 RESID 24 (S): CB 62.840 62.840 62.779 0.061 RESID 24 (S): H 7.890 7.890 8.207 -0.317 RESID 25 (A): N 123.190 123.190 123.459 -0.269 RESID 25 (A): HA 4.080 4.080 4.056 0.024 RESID 25 (A): CA 55.170 55.170 54.501 0.669 RESID 25 (A): CB 18.210 18.210 18.250 -0.040 RESID 25 (A): H 8.100 8.100 7.420 0.680 RESID 26 (A): N 122.040 122.040 122.575 -0.535 RESID 26 (A): HA 4.100 4.100 4.182 -0.082 RESID 26 (A): CA 55.550 55.550 54.396 1.154 RESID 26 (A): CB 16.390 16.390 18.226 -1.836 RESID 26 (A): H 8.850 8.850 8.448 0.402 RESID 27 (S): N 116.720 116.720 112.406 4.314 RESID 27 (S): HA 4.160 4.160 4.230 -0.070 RESID 27 (S): CA 62.110 62.110 60.811 1.299 RESID 27 (S): CB 62.930 62.930 63.274 -0.344 RESID 27 (S): H 8.550 8.550 8.392 0.158 RESID 28 (N): N 117.810 117.810 117.249 0.561 RESID 28 (N): HA 4.590 4.590 4.904 -0.314 RESID 28 (N): CA 54.810 54.810 53.140 1.670 RESID 28 (N): CB 39.030 39.030 39.338 -0.308 RESID 28 (N): H 7.680 7.680 7.639 0.041 RESID 29 (T): N 109.080 109.080 115.853 -6.773 RESID 29 (T): HA 4.170 4.170 4.348 -0.178 RESID 29 (T): CA 64.530 64.530 65.130 -0.600 RESID 29 (T): CB 71.260 71.260 69.517 1.743 RESID 29 (T): H 7.570 7.570 8.022 -0.452 RESID 30 (G): N 108.750 108.750 109.479 -0.729 RESID 30 (G): CA 46.210 46.210 45.202 1.008 RESID 30 (G): H 7.550 7.550 8.072 -0.522 RESID 31 (S): N 114.870 114.870 115.507 -0.637 RESID 31 (S): HA 4.120 4.120 4.364 -0.244 RESID 31 (S): CA 59.750 59.750 57.634 2.116 RESID 31 (S): CB 64.020 64.020 64.358 -0.338 RESID 31 (S): H 7.820 7.820 7.901 -0.081 RESID 32 (F): N 117.840 117.840 122.375 -4.535 RESID 32 (F): HA 4.860 4.860 4.403 0.457 RESID 32 (F): CA 56.460 56.460 58.301 -1.841 RESID 32 (F): CB 41.230 41.230 38.227 3.003 RESID 32 (F): H 8.140 8.140 8.086 0.054 RESID 33 (S): N 120.050 120.050 118.690 1.360 RESID 33 (S): HA 4.470 4.470 4.417 0.053 RESID 33 (S): CA 56.880 56.880 58.615 -1.735 RESID 33 (S): CB 65.740 65.740 64.340 1.400 RESID 33 (S): H 9.410 9.410 8.426 0.984 RESID 34 (Q): N 121.440 121.440 121.995 -0.555 RESID 34 (Q): HA 3.980 3.980 3.929 0.051 RESID 34 (Q): CA 59.610 59.610 59.792 -0.182 RESID 34 (Q): CB 28.160 28.160 28.442 -0.282 RESID 34 (Q): H 9.000 9.000 8.939 0.061 RESID 35 (D): N 118.150 118.150 116.957 1.193 RESID 35 (D): HA 4.370 4.370 4.394 -0.024 RESID 35 (D): CA 57.470 57.470 57.256 0.214 RESID 35 (D): CB 41.150 41.150 39.740 1.410 RESID 35 (D): H 8.390 8.390 8.627 -0.237 RESID 36 (Q): N 118.280 118.280 118.410 -0.130 RESID 36 (Q): HA 3.990 3.990 4.185 -0.195 RESID 36 (Q): CA 59.370 59.370 57.807 1.563 RESID 36 (Q): CB 29.930 29.930 28.618 1.312 RESID 36 (Q): H 7.690 7.690 7.786 -0.096 RESID 37 (M): N 117.430 117.430 119.132 -1.702 RESID 37 (M): HA 4.260 4.260 3.997 0.263 RESID 37 (M): CA 56.600 56.600 59.269 -2.669 RESID 37 (M): CB 29.410 29.410 32.393 -2.983 RESID 37 (M): H 8.320 8.320 8.299 0.021 RESID 38 (E): N 122.270 122.270 118.788 3.482 RESID 38 (E): HA 3.990 3.990 4.056 -0.066 RESID 38 (E): CA 59.610 59.610 59.161 0.449 RESID 38 (E): CB 29.090 29.090 28.829 0.261 RESID 38 (E): H 8.480 8.480 7.785 0.695 RESID 39 (N): N 119.510 119.510 117.982 1.528 RESID 39 (N): HA 4.480 4.480 4.446 0.034 RESID 39 (N): CA 56.050 56.050 56.007 0.043 RESID 39 (N): CB 37.780 37.780 37.670 0.110 RESID 39 (N): H 7.910 7.910 7.628 0.282 RESID 40 (M): N 121.400 121.400 117.849 3.551 RESID 40 (M): HA 3.810 3.810 4.148 -0.338 RESID 40 (M): CA 59.960 59.960 59.485 0.475 RESID 40 (M): CB 34.010 34.010 32.623 1.387 RESID 40 (M): H 8.570 8.570 7.348 1.222 RESID 41 (S): N 115.230 115.230 114.056 1.174 RESID 41 (S): CA 61.850 61.850 60.833 1.017 RESID 41 (S): H 7.970 7.970 7.524 0.446 RESID 42 (L): N 123.360 123.360 119.454 3.906 RESID 42 (L): HA 3.710 3.710 4.388 -0.678 RESID 42 (L): CA 58.180 58.180 55.290 2.890 RESID 42 (L): H 8.160 8.160 7.314 0.846 RESID 43 (I): N 120.360 120.360 115.174 5.186 RESID 43 (I): HA 4.170 4.170 4.314 -0.144 RESID 43 (I): CA 56.880 56.880 59.370 -2.490 RESID 43 (I): CB 42.050 42.050 40.616 1.434 RESID 43 (I): H 7.890 7.890 7.389 0.501 RESID 44 (G): N 108.000 108.000 111.829 -3.829 RESID 44 (G): CA 48.330 48.330 47.616 0.714 RESID 44 (G): H 8.620 8.620 8.699 -0.079 RESID 45 (N): N 119.280 119.280 122.034 -2.754 RESID 45 (N): HA 4.410 4.410 4.629 -0.219 RESID 45 (N): CA 56.450 56.450 55.468 0.982 RESID 45 (N): CB 37.470 37.470 38.745 -1.275 RESID 45 (N): H 8.220 8.220 8.839 -0.619 RESID 46 (T): N 117.950 117.950 116.715 1.235 RESID 46 (T): HA 4.350 4.350 4.051 0.299 RESID 46 (T): CA 62.540 62.540 66.346 -3.806 RESID 46 (T): CB 69.950 69.950 68.521 1.429 RESID 46 (T): H 8.030 8.030 7.561 0.469 RESID 47 (L): N 122.190 122.190 119.887 2.303 RESID 47 (L): CA 62.620 62.620 57.557 5.063 RESID 47 (L): CB 41.990 41.990 41.391 0.599 RESID 47 (L): H 7.910 7.910 8.184 -0.274 RESID 48 (M): N 124.700 124.700 116.365 8.335 RESID 48 (M): HA 4.120 4.120 4.129 -0.009 RESID 48 (M): CA 59.230 59.230 56.928 2.302 RESID 48 (M): H 8.250 8.250 7.883 0.367 RESID 49 (A): HA 4.170 4.170 4.050 0.120 RESID 49 (A): CA 52.590 52.590 54.874 -2.284 RESID 49 (A): CB 19.440 19.440 18.039 1.401 RESID 49 (A): H 7.580 7.580 7.858 -0.278 RESID 50 (A): N 123.320 123.320 120.767 2.553 RESID 50 (A): HA 4.140 4.140 4.085 0.055 RESID 50 (A): CA 54.850 54.850 54.275 0.575 RESID 50 (A): CB 18.140 18.140 18.181 -0.041 RESID 50 (A): H 7.860 7.860 7.869 -0.009 RESID 51 (M): N 119.320 119.320 118.216 1.104 RESID 51 (M): CA 59.580 59.580 58.868 0.712 RESID 51 (M): CB 29.030 29.030 32.469 -3.439 RESID 51 (M): H 8.390 8.390 7.813 0.577 RESID 52 (D): N 119.990 119.990 118.708 1.282 RESID 52 (D): HA 4.460 4.460 4.454 0.006 RESID 52 (D): CA 56.660 56.660 56.131 0.529 RESID 52 (D): CB 40.860 40.860 39.524 1.336 RESID 52 (D): H 7.860 7.860 8.156 -0.296 RESID 53 (N): N 117.480 117.480 118.928 -1.448 RESID 53 (N): HA 4.620 4.620 4.567 0.053 RESID 53 (N): CA 54.400 54.400 54.617 -0.217 RESID 53 (N): CB 39.160 39.160 38.108 1.052 RESID 53 (N): H 7.850 7.850 8.220 -0.370 RESID 54 (M): N 118.520 118.520 116.104 2.416 RESID 54 (M): HA 4.250 4.250 4.245 0.005 RESID 54 (M): CA 57.250 57.250 56.440 0.810 RESID 54 (M): CB 33.180 33.180 32.344 0.835 RESID 54 (M): H 7.780 7.780 7.553 0.227 RESID 55 (G): N 107.550 107.550 104.202 3.348 RESID 55 (G): CA 46.270 46.270 45.082 1.188 RESID 55 (G): H 7.980 7.980 7.681 0.299 RESID 56 (G): N 107.940 107.940 107.276 0.664 RESID 56 (G): CA 45.440 45.440 44.987 0.453 RESID 56 (G): H 8.380 8.380 8.510 -0.130 RESID 57 (R): N 121.290 121.290 119.142 2.148 RESID 57 (R): HA 4.420 4.420 4.687 -0.267 RESID 57 (R): CA 55.310 55.310 54.735 0.575 RESID 57 (R): CB 30.330 30.330 31.593 -1.263 RESID 57 (R): H 7.820 7.820 7.897 -0.077 RESID 58 (I): N 124.370 124.370 124.043 0.327 RESID 58 (I): HA 3.980 3.980 4.445 -0.465 RESID 58 (I): CA 62.090 62.090 59.496 2.594 RESID 58 (I): CB 37.880 37.880 40.126 -2.246 RESID 58 (I): H 8.340 8.340 8.581 -0.241 RESID 59 (T): N 116.580 116.580 116.726 -0.146 RESID 59 (T): HA 4.770 4.770 4.828 -0.058 RESID 59 (T): CA 58.630 58.630 59.239 -0.609 RESID 59 (T): CB 69.270 69.270 70.263 -0.993 RESID 59 (T): H 6.790 6.790 7.761 -0.971 RESID 61 (S): HA 4.290 4.290 4.305 -0.015 RESID 61 (S): CA 61.130 61.130 61.074 0.056 RESID 62 (K): N 124.450 124.450 121.242 3.208 RESID 62 (K): CA 59.700 59.700 58.961 0.739 RESID 62 (K): H 7.580 7.580 7.896 -0.316 RESID 63 (L): N 118.100 118.100 120.110 -2.010 RESID 63 (L): HA 3.920 3.920 4.104 -0.184 RESID 63 (L): CA 58.270 58.270 57.427 0.843 RESID 63 (L): CB 41.220 41.220 41.487 -0.267 RESID 63 (L): H 7.830 7.830 8.151 -0.321 RESID 64 (Q): N 116.980 116.980 119.944 -2.964 RESID 64 (Q): HA 4.070 4.070 3.919 0.151 RESID 64 (Q): CA 58.850 58.850 59.545 -0.695 RESID 64 (Q): CB 28.710 28.710 28.553 0.157 RESID 64 (Q): H 7.840 7.840 8.771 -0.931 RESID 65 (A): N 121.530 121.530 120.956 0.574 RESID 65 (A): HA 4.040 4.040 4.144 -0.104 RESID 65 (A): CA 55.270 55.270 54.558 0.712 RESID 65 (A): CB 17.700 17.700 18.303 -0.603 RESID 65 (A): H 7.510 7.510 7.540 -0.030 RESID 66 (L): HA 3.600 3.600 4.075 -0.475 RESID 66 (L): CA 58.030 58.030 57.886 0.144 RESID 66 (L): CB 39.950 39.950 42.025 -2.075 RESID 66 (L): H 7.660 7.660 7.410 0.250 RESID 67 (D): N 119.370 119.370 119.727 -0.357 RESID 67 (D): HA 4.410 4.410 4.203 0.207 RESID 67 (D): CA 58.340 58.340 57.166 1.174 RESID 67 (D): CB 40.740 40.740 40.407 0.333 RESID 67 (D): H 8.470 8.470 8.916 -0.446 RESID 68 (M): N 116.880 116.880 117.441 -0.561 RESID 68 (M): HA 3.780 3.780 4.259 -0.479 RESID 68 (M): CA 57.890 57.890 57.014 0.876 RESID 68 (M): H 7.980 7.980 7.474 0.506 RESID 69 (A): N 125.040 125.040 123.550 1.490 RESID 69 (A): HA 4.080 4.080 4.103 -0.023 RESID 69 (A): CA 55.240 55.240 54.903 0.337 RESID 69 (A): CB 17.630 17.630 18.142 -0.512 RESID 69 (A): H 8.300 8.300 7.524 0.776 RESID 70 (F): N 118.720 118.720 118.974 -0.254 RESID 70 (F): HA 3.930 3.930 3.954 -0.024 RESID 70 (F): CA 62.040 62.040 61.637 0.403 RESID 70 (F): CB 39.820 39.820 39.012 0.808 RESID 70 (F): H 8.490 8.490 8.434 0.056 RESID 71 (A): N 119.680 119.680 119.342 0.338 RESID 71 (A): HA 3.590 3.590 3.968 -0.378 RESID 71 (A): CA 55.520 55.520 55.403 0.117 RESID 71 (A): CB 19.660 19.660 17.802 1.858 RESID 71 (A): H 8.970 8.970 7.821 1.149 RESID 72 (S): N 110.850 110.850 113.628 -2.778 RESID 72 (S): HA 4.050 4.050 4.086 -0.036 RESID 72 (S): CA 62.460 62.460 61.256 1.204 RESID 72 (S): CB 62.430 62.430 62.925 -0.495 RESID 72 (S): H 8.560 8.560 7.777 0.783 RESID 73 (S): N 117.780 117.780 118.411 -0.631 RESID 73 (S): HA 4.100 4.100 4.100 0.000 RESID 73 (S): CA 62.770 62.770 60.970 1.800 RESID 73 (S): CB 62.980 62.980 62.936 0.044 RESID 73 (S): H 7.390 7.390 7.596 -0.206 RESID 74 (V): N 120.390 120.390 118.310 2.080 RESID 74 (V): HA 3.380 3.380 3.565 -0.185 RESID 74 (V): CA 66.800 66.800 65.483 1.317 RESID 74 (V): CB 31.120 31.120 30.970 0.150 RESID 74 (V): H 7.980 7.980 7.310 0.670 RESID 75 (A): N 121.420 121.420 122.077 -0.657 RESID 75 (A): HA 3.850 3.850 4.037 -0.187 RESID 75 (A): CA 55.330 55.330 55.070 0.260 RESID 75 (A): CB 17.980 17.980 18.172 -0.192 RESID 75 (A): H 8.380 8.380 7.739 0.641 RESID 76 (Q): N 118.530 118.530 118.519 0.011 RESID 76 (Q): HA 4.080 4.080 3.707 0.373 RESID 76 (Q): CA 57.910 57.910 58.639 -0.729 RESID 76 (Q): H 8.890 8.890 7.436 1.454 RESID 77 (I): HA 3.650 3.650 3.608 0.042 RESID 77 (I): CA 64.500 64.500 65.115 -0.615 RESID 77 (I): CB 38.410 38.410 37.792 0.618 RESID 77 (I): H 7.330 7.330 8.128 -0.798 RESID 78 (A): N 122.510 122.510 121.159 1.351 RESID 78 (A): HA 3.930 3.930 4.665 -0.735 RESID 78 (A): CA 55.190 55.190 54.319 0.871 RESID 78 (A): CB 18.680 18.680 18.894 -0.214 RESID 78 (A): H 8.530 8.530 7.838 0.692 RESID 79 (A): N 116.840 116.840 121.012 -4.172 RESID 79 (A): HA 4.240 4.240 4.024 0.216 RESID 79 (A): CA 53.550 53.550 54.446 -0.896 RESID 79 (A): CB 19.380 19.380 18.400 0.980 RESID 79 (A): H 8.040 8.040 8.450 -0.410 RESID 80 (S): N 113.080 113.080 111.830 1.250 RESID 80 (S): HA 4.210 4.210 4.213 -0.003 RESID 80 (S): CA 60.780 60.780 60.204 0.576 RESID 80 (S): CB 63.880 63.880 63.483 0.397 RESID 80 (S): H 7.650 7.650 8.185 -0.535 RESID 81 (Q): N 119.980 119.980 120.405 -0.425 RESID 81 (Q): HA 4.360 4.360 4.101 0.259 RESID 81 (Q): CA 56.080 56.080 57.664 -1.584 RESID 81 (Q): CB 29.520 29.520 29.039 0.481 RESID 81 (Q): H 7.730 7.730 7.883 -0.153 RESID 82 (G): N 107.940 107.940 106.206 1.734 RESID 82 (G): CA 45.470 45.470 44.941 0.530 RESID 82 (G): H 7.970 7.970 8.192 -0.222 RESID 83 (G): N 108.530 108.530 107.969 0.561 RESID 83 (G): CA 45.040 45.040 44.400 0.640 RESID 83 (G): H 8.220 8.220 8.037 0.183 RESID 84 (D): N 121.660 121.660 121.370 0.290 RESID 84 (D): HA 4.570 4.570 4.578 -0.008 RESID 84 (D): CA 54.090 54.090 53.574 0.516 RESID 84 (D): CB 41.620 41.620 40.913 0.707 RESID 84 (D): H 8.350 8.350 8.269 0.081 RESID 85 (L): N 128.240 128.240 129.093 -0.853 RESID 85 (L): HA 4.150 4.150 4.186 -0.036 RESID 85 (L): CA 56.950 56.950 56.612 0.338 RESID 85 (L): CB 42.000 42.000 42.169 -0.169 RESID 85 (L): H 8.730 8.730 8.418 0.312 RESID 86 (G): N 111.510 111.510 105.869 5.641 RESID 86 (G): CA 47.670 47.670 46.866 0.804 RESID 86 (G): H 8.690 8.690 8.125 0.565 RESID 87 (V): N 123.050 123.050 122.135 0.915 RESID 87 (V): HA 3.700 3.700 3.644 0.056 RESID 87 (V): CA 66.180 66.180 65.148 1.032 RESID 87 (V): CB 32.020 32.020 31.768 0.252 RESID 87 (V): H 7.820 7.820 7.410 0.410 RESID 88 (T): N 116.520 116.520 116.277 0.243 RESID 88 (T): HA 3.680 3.680 3.771 -0.091 RESID 88 (T): CA 66.570 66.570 67.651 -1.081 RESID 88 (T): CB 68.640 68.640 68.466 0.174 RESID 88 (T): H 8.090 8.090 7.741 0.349 RESID 89 (T): N 117.190 117.190 116.961 0.229 RESID 89 (T): HA 4.210 4.210 3.945 0.265 RESID 89 (T): CA 68.070 68.070 67.442 0.628 RESID 89 (T): H 8.520 8.520 7.609 0.911 RESID 90 (N): N 120.410 120.410 119.780 0.630 RESID 90 (N): HA 4.420 4.420 4.525 -0.105 RESID 90 (N): CA 56.150 56.150 55.857 0.293 RESID 90 (N): CB 37.880 37.880 38.270 -0.390 RESID 90 (N): H 7.810 7.810 7.684 0.126 RESID 91 (A): N 123.150 123.150 123.303 -0.153 RESID 91 (A): HA 4.320 4.320 4.116 0.204 RESID 91 (A): CA 55.500 55.500 55.250 0.250 RESID 91 (A): CB 18.450 18.450 18.628 -0.178 RESID 91 (A): H 8.070 8.070 8.411 -0.341 RESID 92 (I): N 117.980 117.980 118.961 -0.981 RESID 92 (I): HA 3.940 3.940 3.798 0.142 RESID 92 (I): CA 63.520 63.520 65.505 -1.985 RESID 92 (I): H 8.260 8.260 8.755 -0.495 RESID 93 (A): N 122.650 122.650 123.288 -0.638 RESID 93 (A): HA 4.070 4.070 4.078 -0.008 RESID 93 (A): CA 56.080 56.080 55.853 0.227 RESID 93 (A): CB 18.240 18.240 18.034 0.206 RESID 93 (A): H 8.390 8.390 8.759 -0.369 RESID 94 (D): N 122.060 122.060 119.447 2.613 RESID 94 (D): HA 4.400 4.400 4.347 0.053 RESID 94 (D): CA 57.790 57.790 57.274 0.516 RESID 94 (D): CB 40.140 40.140 40.148 -0.008 RESID 94 (D): H 8.840 8.840 8.293 0.547 RESID 95 (A): N 124.380 124.380 122.674 1.706 RESID 95 (A): HA 4.120 4.120 3.933 0.187 RESID 95 (A): CA 55.220 55.220 54.905 0.315 RESID 95 (A): CB 18.060 18.060 18.127 -0.067 RESID 95 (A): H 8.410 8.410 7.487 0.923 RESID 96 (L): N 118.530 118.530 117.148 1.382 RESID 96 (L): HA 4.040 4.040 3.954 0.086 RESID 96 (L): CA 58.020 58.020 57.948 0.072 RESID 96 (L): CB 43.390 43.390 41.984 1.406 RESID 96 (L): H 8.870 8.870 8.431 0.439 RESID 97 (T): N 117.790 117.790 117.318 0.472 RESID 97 (T): HA 4.540 4.540 4.215 0.325 RESID 97 (T): CA 68.730 68.730 67.990 0.740 RESID 97 (T): CB 68.650 68.650 68.894 -0.244 RESID 97 (T): H 8.450 8.450 8.729 -0.279 RESID 98 (S): N 115.210 115.210 117.356 -2.146 RESID 98 (S): HA 4.240 4.240 4.321 -0.081 RESID 98 (S): CA 61.890 61.890 62.060 -0.170 RESID 98 (S): CB 63.040 63.040 62.936 0.104 RESID 98 (S): H 7.900 7.900 8.194 -0.294 RESID 99 (A): N 123.150 123.150 125.587 -2.437 RESID 99 (A): HA 4.330 4.330 3.983 0.347 RESID 99 (A): CA 55.330 55.330 54.742 0.588 RESID 99 (A): CB 18.180 18.180 17.530 0.650 RESID 99 (A): H 8.050 8.050 7.757 0.293 RESID 100 (F): N 118.170 118.170 118.886 -0.716 RESID 100 (F): HA 4.210 4.210 4.193 0.017 RESID 100 (F): CA 64.110 64.110 62.092 2.018 RESID 100 (F): CB 39.180 39.180 38.481 0.699 RESID 100 (F): H 8.630 8.630 8.003 0.627 RESID 101 (Y): N 120.660 120.660 116.026 4.634 RESID 101 (Y): HA 3.980 3.980 4.356 -0.376 RESID 101 (Y): CA 62.380 62.380 60.090 2.290 RESID 101 (Y): CB 37.680 37.680 37.705 -0.025 RESID 101 (Y): H 8.530 8.530 7.049 1.481 RESID 102 (Q): N 114.920 114.920 116.777 -1.857 RESID 102 (Q): HA 4.070 4.070 4.286 -0.216 RESID 102 (Q): CA 57.860 57.860 58.164 -0.304 RESID 102 (Q): CB 29.720 29.720 29.502 0.218 RESID 102 (Q): H 8.340 8.340 8.712 -0.372 RESID 103 (T): N 108.790 108.790 110.043 -1.253 RESID 103 (T): HA 4.380 4.380 4.486 -0.106 RESID 103 (T): CA 62.550 62.550 63.680 -1.130 RESID 103 (T): CB 70.160 70.160 70.339 -0.179 RESID 103 (T): H 7.530 7.530 8.254 -0.724 RESID 104 (T): N 112.180 112.180 115.040 -2.860 RESID 104 (T): HA 4.430 4.430 4.560 -0.130 RESID 104 (T): CA 62.230 62.230 62.872 -0.642 RESID 104 (T): CB 70.560 70.560 71.707 -1.147 RESID 104 (T): H 8.550 8.550 8.254 0.296 RESID 105 (G): N 109.480 109.480 110.633 -1.153 RESID 105 (G): CA 45.500 45.500 45.579 -0.079 RESID 105 (G): H 8.330 8.330 8.488 -0.158 RESID 106 (V): N 119.710 119.710 118.393 1.317 RESID 106 (V): HA 4.170 4.170 4.459 -0.289 RESID 106 (V): CA 60.880 60.880 59.818 1.062 RESID 106 (V): CB 35.010 35.010 35.010 -0.000 RESID 106 (V): H 7.690 7.690 7.847 -0.157 RESID 107 (V): N 125.410 125.410 115.329 10.081 RESID 107 (V): HA 4.000 4.000 4.042 -0.042 RESID 107 (V): CA 63.410 63.410 62.447 0.963 RESID 107 (V): CB 36.500 36.500 31.805 4.695 RESID 107 (V): H 8.480 8.480 7.967 0.513 RESID 108 (N): CA 56.390 56.390 55.901 0.489 RESID 108 (N): CB 37.720 37.720 38.546 -0.826 RESID 109 (S): N 114.880 114.880 115.070 -0.190 RESID 109 (S): HA 4.060 4.060 4.162 -0.102 RESID 109 (S): CA 61.280 61.280 62.254 -0.974 RESID 109 (S): CB 61.880 61.880 62.899 -1.019 RESID 109 (S): H 8.400 8.400 8.644 -0.244 RESID 110 (R): N 124.470 124.470 122.754 1.716 RESID 110 (R): HA 4.040 4.040 4.177 -0.137 RESID 110 (R): CA 59.190 59.190 58.621 0.569 RESID 110 (R): CB 29.410 29.410 29.886 -0.476 RESID 110 (R): H 7.580 7.580 7.413 0.167 RESID 111 (F): N 120.720 120.720 119.638 1.082 RESID 111 (F): HA 4.220 4.220 4.464 -0.244 RESID 111 (F): CA 60.480 60.480 61.067 -0.587 RESID 111 (F): CB 39.500 39.500 39.972 -0.472 RESID 111 (F): H 7.470 7.470 7.582 -0.112 RESID 112 (I): N 116.540 116.540 119.153 -2.613 RESID 112 (I): HA 3.550 3.550 3.650 -0.100 RESID 112 (I): CA 65.640 65.640 65.811 -0.171 RESID 112 (I): CB 37.570 37.570 37.617 -0.048 RESID 112 (I): H 7.480 7.480 9.169 -1.689 RESID 113 (S): N 115.790 115.790 114.900 0.890 RESID 113 (S): HA 3.980 3.980 4.066 -0.086 RESID 113 (S): CA 62.450 62.450 62.058 0.392 RESID 113 (S): CB 62.710 62.710 62.838 -0.128 RESID 113 (S): H 8.280 8.280 7.827 0.453 RESID 114 (E): N 122.580 122.580 121.128 1.452 RESID 114 (E): HA 3.980 3.980 3.910 0.070 RESID 114 (E): CA 59.560 59.560 59.287 0.273 RESID 114 (E): CB 29.190 29.190 29.461 -0.271 RESID 114 (E): H 8.330 8.330 7.366 0.964 RESID 115 (I): N 120.010 120.010 119.711 0.299 RESID 115 (I): HA 3.610 3.610 3.552 0.058 RESID 115 (I): CA 65.060 65.060 65.381 -0.321 RESID 115 (I): CB 36.510 36.510 37.607 -1.097 RESID 115 (I): H 7.810 7.810 7.652 0.158 RESID 116 (R): N 119.620 119.620 121.154 -1.534 RESID 116 (R): HA 3.730 3.730 3.813 -0.083 RESID 116 (R): CA 61.190 61.190 60.519 0.671 RESID 116 (R): CB 30.270 30.270 29.900 0.370 RESID 116 (R): H 8.350 8.350 8.551 -0.201 RESID 117 (S): N 115.200 115.200 114.386 0.814 RESID 117 (S): HA 4.140 4.140 4.262 -0.122 RESID 117 (S): CA 61.720 61.720 61.563 0.157 RESID 117 (S): CB 62.690 62.690 62.993 -0.303 RESID 117 (S): H 7.980 7.980 7.641 0.339 RESID 118 (L): N 123.530 123.530 122.643 0.887 RESID 118 (L): HA 3.840 3.840 3.938 -0.098 RESID 118 (L): CA 58.050 58.050 58.332 -0.282 RESID 118 (L): CB 42.470 42.470 42.136 0.334 RESID 118 (L): H 8.170 8.170 7.437 0.733 RESID 119 (I): N 119.100 119.100 118.802 0.298 RESID 119 (I): HA 3.510 3.510 3.920 -0.410 RESID 119 (I): CA 66.640 66.640 65.879 0.761 RESID 119 (I): CB 38.010 38.010 37.550 0.459 RESID 119 (I): H 8.380 8.380 8.849 -0.469 RESID 120 (G): N 103.740 103.740 106.404 -2.664 RESID 120 (G): CA 47.380 47.380 46.817 0.563 RESID 120 (G): H 8.170 8.170 7.743 0.427 RESID 121 (M): N 120.940 120.940 121.909 -0.969 RESID 121 (M): HA 4.070 4.070 4.227 -0.157 RESID 121 (M): CA 58.730 58.730 58.013 0.717 RESID 121 (M): CB 32.990 32.990 32.352 0.638 RESID 121 (M): H 7.690 7.690 7.412 0.278 RESID 122 (F): N 119.500 119.500 117.512 1.988 RESID 122 (F): HA 4.390 4.390 4.156 0.234 RESID 122 (F): CA 59.720 59.720 61.321 -1.601 RESID 122 (F): CB 38.260 38.260 38.126 0.134 RESID 122 (F): H 8.470 8.470 7.829 0.641 RESID 123 (A): N 122.250 122.250 120.535 1.715 RESID 123 (A): HA 4.200 4.200 4.147 0.053 RESID 123 (A): CA 54.340 54.340 54.699 -0.359 RESID 123 (A): CB 19.140 19.140 18.370 0.770 RESID 123 (A): H 8.360 8.360 7.735 0.625 RESID 124 (Q): N 117.120 117.120 118.017 -0.897 RESID 124 (Q): HA 4.150 4.150 4.043 0.107 RESID 124 (Q): CA 57.170 57.170 58.245 -1.075 RESID 124 (Q): CB 29.040 29.040 28.481 0.559 RESID 124 (Q): H 7.720 7.720 7.502 0.218 RESID 125 (A): N 122.810 122.810 122.720 0.090 RESID 125 (A): HA 4.210 4.210 4.113 0.097 RESID 125 (A): CA 53.650 53.650 54.742 -1.092 RESID 125 (A): CB 18.960 18.960 18.286 0.674 RESID 125 (A): H 7.890 7.890 7.547 0.343 RESID 126 (S): N 113.750 113.750 115.097 -1.347 RESID 126 (S): HA 4.360 4.360 4.182 0.178 RESID 126 (S): CA 59.090 59.090 61.518 -2.428 RESID 126 (S): CB 63.850 63.850 62.789 1.061 RESID 126 (S): H 7.980 7.980 7.850 0.130 RESID 127 (A): N 124.960 124.960 123.358 1.602 RESID 127 (A): HA 4.240 4.240 4.147 0.093 RESID 127 (A): CA 53.170 53.170 54.159 -0.989 RESID 127 (A): CB 19.010 19.010 18.246 0.764 RESID 127 (A): H 7.960 7.960 7.442 0.518 RESID 128 (N): N 116.910 116.910 114.769 2.141 RESID 128 (N): HA 4.630 4.630 4.522 0.108 RESID 128 (N): CA 53.550 53.550 54.332 -0.782 RESID 128 (N): CB 39.180 39.180 38.455 0.725 RESID 128 (N): H 8.100 8.100 7.806 0.294 RESID 129 (D): N 120.680 120.680 120.016 0.664 RESID 129 (D): HA 4.530 4.530 4.509 0.021 RESID 129 (D): CA 54.700 54.700 56.113 -1.413 RESID 129 (D): CB 41.150 41.150 41.301 -0.151 RESID 129 (D): H 8.110 8.110 7.565 0.545 RESID 130 (V): N 119.670 119.670 119.268 0.402 RESID 130 (V): HA 3.870 3.870 3.878 -0.008 RESID 130 (V): CA 63.170 63.170 64.048 -0.878 RESID 130 (V): CB 32.410 32.410 32.553 -0.143 RESID 130 (V): H 7.860 7.860 7.460 0.400 RESID 131 (Y): N 122.030 122.030 112.208 9.822 RESID 131 (Y): HA 4.470 4.470 4.529 -0.059 RESID 131 (Y): CA 58.090 58.090 56.370 1.720 RESID 131 (Y): CB 38.450 38.450 39.231 -0.781 RESID 131 (Y): H 8.040 8.040 7.102 0.938 RESID 132 (A): N 124.840 124.840 122.179 2.661 RESID 132 (A): HA 4.220 4.220 4.541 -0.321 RESID 132 (A): CA 52.840 52.840 51.467 1.373 RESID 132 (A): CB 19.240 19.240 19.032 0.208 RESID 132 (A): H 7.920 7.920 8.601 -0.681 RESID 133 (S): N 114.780 114.780 121.021 -6.241 RESID 133 (S): HA 4.340 4.340 4.213 0.127 RESID 133 (S): CA 58.410 58.410 60.800 -2.390 RESID 133 (S): CB 64.040 64.040 63.256 0.784 RESID 133 (S): H 8.100 8.100 8.877 -0.777 N HA C CA CB H RESID 4 (Q): 1.211 -0.281 ----- 1.720 -1.034 0.416 RESID 5 (A): 0.571 -0.007 ----- 0.704 -0.329 -0.076 RESID 6 (N): 1.441 -0.107 ----- -1.575 -0.841 -0.204 RESID 7 (T): 3.156 0.253 ----- -1.975 0.046 0.310 RESID 8 (P): ----- -0.644 ----- ----- ----- ----- RESID 9 (W): -1.159 0.240 ----- -2.967 0.923 0.481 RESID 10 (S): -2.619 0.233 ----- 1.482 -0.931 0.132 RESID 11 (S): -5.034 -0.084 ----- 0.003 0.293 0.062 RESID 12 (K): -4.418 -0.129 ----- 0.868 -0.592 -0.703 RESID 13 (A): -0.432 -0.353 ----- 0.723 -0.396 0.267 RESID 14 (N): 2.160 -0.095 ----- 0.816 0.657 -0.317 RESID 15 (A): 3.954 0.263 ----- 0.931 0.872 0.924 RESID 16 (D): -0.992 0.120 ----- 0.506 2.304 0.728 RESID 17 (A): -1.223 0.141 ----- 0.273 0.114 0.063 RESID 18 (F): 1.800 -0.226 ----- 0.450 0.390 1.251 RESID 19 (I): 1.281 0.522 ----- 1.954 1.162 0.866 RESID 20 (N): -2.215 -0.011 ----- 0.602 -0.213 -0.116 RESID 21 (S): 1.009 -0.014 ----- 1.212 0.294 -0.457 RESID 22 (F): 0.726 -0.298 ----- -0.617 -0.722 0.650 RESID 23 (I): -1.040 -0.505 ----- -1.032 -0.647 0.138 RESID 24 (S): -0.288 -0.090 ----- -0.093 0.061 -0.317 RESID 25 (A): -0.269 0.024 ----- 0.669 -0.040 0.680 RESID 26 (A): -0.535 -0.082 ----- 1.154 -1.836 0.402 RESID 27 (S): 4.314 -0.070 ----- 1.299 -0.344 0.158 RESID 28 (N): 0.561 -0.314 ----- 1.670 -0.308 0.041 RESID 29 (T): -6.773 -0.178 ----- -0.600 1.743 -0.452 RESID 30 (G): -0.729 ----- ----- 1.008 ----- -0.522 RESID 31 (S): -0.637 -0.244 ----- 2.116 -0.338 -0.081 RESID 32 (F): -4.535 0.457 ----- -1.841 3.003 0.054 RESID 33 (S): 1.360 0.053 ----- -1.735 1.400 0.984 RESID 34 (Q): -0.555 0.051 ----- -0.182 -0.282 0.061 RESID 35 (D): 1.193 -0.024 ----- 0.214 1.410 -0.237 RESID 36 (Q): -0.130 -0.195 ----- 1.563 1.312 -0.096 RESID 37 (M): -1.702 0.263 ----- -2.669 -2.983 0.021 RESID 38 (E): 3.482 -0.066 ----- 0.449 0.261 0.695 RESID 39 (N): 1.528 0.034 ----- 0.043 0.110 0.282 RESID 40 (M): 3.551 -0.338 ----- 0.475 1.387 1.222 RESID 41 (S): 1.174 ----- ----- 1.017 ----- 0.446 RESID 42 (L): 3.906 -0.678 ----- 2.890 ----- 0.846 RESID 43 (I): 5.186 -0.144 ----- -2.490 1.434 0.501 RESID 44 (G): -3.829 ----- ----- 0.714 ----- -0.079 RESID 45 (N): -2.754 -0.219 ----- 0.982 -1.275 -0.619 RESID 46 (T): 1.235 0.299 ----- -3.806 1.429 0.469 RESID 47 (L): 2.303 ----- ----- 5.063 0.599 -0.274 RESID 48 (M): 8.335 -0.009 ----- 2.302 ----- 0.367 RESID 49 (A): ----- 0.120 ----- -2.284 1.401 -0.278 RESID 50 (A): 2.553 0.055 ----- 0.575 -0.041 -0.009 RESID 51 (M): 1.104 ----- ----- 0.712 -3.439 0.577 RESID 52 (D): 1.282 0.006 ----- 0.529 1.336 -0.296 RESID 53 (N): -1.448 0.053 ----- -0.217 1.052 -0.370 RESID 54 (M): 2.416 0.005 ----- 0.810 0.835 0.227 RESID 55 (G): 3.348 ----- ----- 1.188 ----- 0.299 RESID 56 (G): 0.664 ----- ----- 0.453 ----- -0.130 RESID 57 (R): 2.148 -0.267 ----- 0.575 -1.263 -0.077 RESID 58 (I): 0.327 -0.465 ----- 2.594 -2.246 -0.241 RESID 59 (T): -0.146 -0.058 ----- -0.609 -0.993 -0.971 RESID 61 (S): ----- -0.015 ----- 0.056 ----- ----- RESID 62 (K): 3.208 ----- ----- 0.739 ----- -0.316 RESID 63 (L): -2.010 -0.184 ----- 0.843 -0.267 -0.321 RESID 64 (Q): -2.964 0.151 ----- -0.695 0.157 -0.931 RESID 65 (A): 0.574 -0.104 ----- 0.712 -0.603 -0.030 RESID 66 (L): ----- -0.475 ----- 0.144 -2.075 0.250 RESID 67 (D): -0.357 0.207 ----- 1.174 0.333 -0.446 RESID 68 (M): -0.561 -0.479 ----- 0.876 ----- 0.506 RESID 69 (A): 1.490 -0.023 ----- 0.337 -0.512 0.776 RESID 70 (F): -0.254 -0.024 ----- 0.403 0.808 0.056 RESID 71 (A): 0.338 -0.378 ----- 0.117 1.858 1.149 RESID 72 (S): -2.778 -0.036 ----- 1.204 -0.495 0.783 RESID 73 (S): -0.631 0.000 ----- 1.800 0.044 -0.206 RESID 74 (V): 2.080 -0.185 ----- 1.317 0.150 0.670 RESID 75 (A): -0.657 -0.187 ----- 0.260 -0.192 0.641 RESID 76 (Q): 0.011 0.373 ----- -0.729 ----- 1.454 RESID 77 (I): ----- 0.042 ----- -0.615 0.618 -0.798 RESID 78 (A): 1.351 -0.735 ----- 0.871 -0.214 0.692 RESID 79 (A): -4.172 0.216 ----- -0.896 0.980 -0.410 RESID 80 (S): 1.250 -0.003 ----- 0.576 0.397 -0.535 RESID 81 (Q): -0.425 0.259 ----- -1.584 0.481 -0.153 RESID 82 (G): 1.734 ----- ----- 0.530 ----- -0.222 RESID 83 (G): 0.561 ----- ----- 0.640 ----- 0.183 RESID 84 (D): 0.290 -0.008 ----- 0.516 0.707 0.081 RESID 85 (L): -0.853 -0.036 ----- 0.338 -0.169 0.312 RESID 86 (G): 5.641 ----- ----- 0.804 ----- 0.565 RESID 87 (V): 0.915 0.056 ----- 1.032 0.252 0.410 RESID 88 (T): 0.243 -0.091 ----- -1.081 0.174 0.349 RESID 89 (T): 0.229 0.265 ----- 0.628 ----- 0.911 RESID 90 (N): 0.630 -0.105 ----- 0.293 -0.390 0.126 RESID 91 (A): -0.153 0.204 ----- 0.250 -0.178 -0.341 RESID 92 (I): -0.981 0.142 ----- -1.985 ----- -0.495 RESID 93 (A): -0.638 -0.008 ----- 0.227 0.206 -0.369 RESID 94 (D): 2.613 0.053 ----- 0.516 -0.008 0.547 RESID 95 (A): 1.706 0.187 ----- 0.315 -0.067 0.923 RESID 96 (L): 1.382 0.086 ----- 0.072 1.406 0.439 RESID 97 (T): 0.472 0.325 ----- 0.740 -0.244 -0.279 RESID 98 (S): -2.146 -0.081 ----- -0.170 0.104 -0.294 RESID 99 (A): -2.437 0.347 ----- 0.588 0.650 0.293 RESID 100 (F): -0.716 0.017 ----- 2.018 0.699 0.627 RESID 101 (Y): 4.634 -0.376 ----- 2.290 -0.025 1.481 RESID 102 (Q): -1.857 -0.216 ----- -0.304 0.218 -0.372 RESID 103 (T): -1.253 -0.106 ----- -1.130 -0.179 -0.724 RESID 104 (T): -2.860 -0.130 ----- -0.642 -1.147 0.296 RESID 105 (G): -1.153 ----- ----- -0.079 ----- -0.158 RESID 106 (V): 1.317 -0.289 ----- 1.062 -0.000 -0.157 RESID 107 (V): 10.081 -0.042 ----- 0.963 4.695 0.513 RESID 108 (N): ----- ----- ----- 0.489 -0.826 ----- RESID 109 (S): -0.190 -0.102 ----- -0.974 -1.019 -0.244 RESID 110 (R): 1.716 -0.137 ----- 0.569 -0.476 0.167 RESID 111 (F): 1.082 -0.244 ----- -0.587 -0.472 -0.112 RESID 112 (I): -2.613 -0.100 ----- -0.171 -0.048 -1.689 RESID 113 (S): 0.890 -0.086 ----- 0.392 -0.128 0.453 RESID 114 (E): 1.452 0.070 ----- 0.273 -0.271 0.964 RESID 115 (I): 0.299 0.058 ----- -0.321 -1.097 0.158 RESID 116 (R): -1.534 -0.083 ----- 0.671 0.370 -0.201 RESID 117 (S): 0.814 -0.122 ----- 0.157 -0.303 0.339 RESID 118 (L): 0.887 -0.098 ----- -0.282 0.334 0.733 RESID 119 (I): 0.298 -0.410 ----- 0.761 0.459 -0.469 RESID 120 (G): -2.664 ----- ----- 0.563 ----- 0.427 RESID 121 (M): -0.969 -0.157 ----- 0.717 0.638 0.278 RESID 122 (F): 1.988 0.234 ----- -1.601 0.134 0.641 RESID 123 (A): 1.715 0.053 ----- -0.359 0.770 0.625 RESID 124 (Q): -0.897 0.107 ----- -1.075 0.559 0.218 RESID 125 (A): 0.090 0.097 ----- -1.092 0.674 0.343 RESID 126 (S): -1.347 0.178 ----- -2.428 1.061 0.130 RESID 127 (A): 1.602 0.093 ----- -0.989 0.764 0.518 RESID 128 (N): 2.141 0.108 ----- -0.782 0.725 0.294 RESID 129 (D): 0.664 0.021 ----- -1.413 -0.151 0.545 RESID 130 (V): 0.402 -0.008 ----- -0.878 -0.143 0.400 RESID 131 (Y): 9.822 -0.059 ----- 1.720 -0.781 0.938 RESID 132 (A): 2.661 -0.321 ----- 1.373 0.208 -0.681 RESID 133 (S): -6.241 0.127 ----- -2.390 0.784 -0.777 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 124 Average Difference: -0.398 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 133 Average Difference: 0.019 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 129 Average Difference: -0.200 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 110 Average Difference: -0.133 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 127 Average Difference: -0.147 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 109.549 -1.399 RESID 3 (G): CA 45.500 45.500 45.000 0.500 RESID 3 (G): H 8.270 8.270 8.563 -0.293 RESID 4 (Q): N 119.700 119.700 121.654 -1.954 RESID 4 (Q): HA 4.210 4.210 4.490 -0.280 RESID 4 (Q): CA 55.900 55.900 54.521 1.379 RESID 4 (Q): CB 29.490 29.490 30.403 -0.913 RESID 4 (Q): H 8.140 8.140 8.221 -0.081 RESID 5 (A): N 124.130 124.130 123.844 0.286 RESID 5 (A): HA 4.170 4.170 4.226 -0.056 RESID 5 (A): CA 52.880 52.880 52.223 0.657 RESID 5 (A): CB 19.220 19.220 19.462 -0.242 RESID 5 (A): H 8.180 8.180 8.250 -0.070 RESID 6 (N): N 118.550 118.550 117.075 1.475 RESID 6 (N): HA 4.500 4.500 4.630 -0.130 RESID 6 (N): CA 52.600 52.600 53.253 -0.653 RESID 6 (N): CB 37.980 37.980 38.684 -0.704 RESID 6 (N): H 8.340 8.340 8.398 -0.058 RESID 7 (T): N 115.300 115.300 111.275 4.025 RESID 7 (T): HA 4.580 4.580 4.260 0.320 RESID 7 (T): CA 56.790 56.790 58.614 -1.824 RESID 7 (T): CB 69.250 69.250 69.387 -0.137 RESID 7 (T): H 7.480 7.480 7.078 0.402 RESID 8 (P): HA 3.830 3.830 4.449 -0.619 RESID 9 (W): N 113.180 113.180 115.980 -2.800 RESID 9 (W): HA 4.810 4.810 4.429 0.381 RESID 9 (W): CA 52.900 52.900 56.607 -3.707 RESID 9 (W): CB 28.760 28.760 27.772 0.988 RESID 9 (W): H 7.190 7.190 6.805 0.385 RESID 10 (S): N 110.440 110.440 115.125 -4.685 RESID 10 (S): HA 4.710 4.710 4.354 0.356 RESID 10 (S): CA 59.760 59.760 58.797 0.963 RESID 10 (S): CB 63.220 63.220 62.928 0.292 RESID 10 (S): H 7.200 7.200 6.761 0.439 RESID 11 (S): N 112.000 112.000 114.151 -2.151 RESID 11 (S): HA 4.520 4.520 4.620 -0.100 RESID 11 (S): CA 56.930 56.930 57.486 -0.556 RESID 11 (S): CB 65.850 65.850 64.754 1.096 RESID 11 (S): H 7.460 7.460 7.213 0.247 RESID 12 (K): N 120.310 120.310 123.951 -3.641 RESID 12 (K): HA 3.940 3.940 4.065 -0.125 RESID 12 (K): CA 60.630 60.630 59.426 1.204 RESID 12 (K): CB 32.100 32.100 32.589 -0.489 RESID 12 (K): H 7.990 7.990 8.765 -0.775 RESID 13 (A): N 119.830 119.830 121.015 -1.185 RESID 13 (A): HA 4.160 4.160 4.422 -0.262 RESID 13 (A): CA 55.080 55.080 54.063 1.017 RESID 13 (A): CB 18.150 18.150 18.501 -0.351 RESID 13 (A): H 8.360 8.360 8.213 0.147 RESID 14 (N): N 119.060 119.060 116.723 2.337 RESID 14 (N): HA 4.360 4.360 4.443 -0.083 RESID 14 (N): CA 56.140 56.140 55.164 0.976 RESID 14 (N): CB 38.290 38.290 37.631 0.659 RESID 14 (N): H 7.960 7.960 8.223 -0.263 RESID 15 (A): N 125.510 125.510 122.009 3.501 RESID 15 (A): HA 4.340 4.340 3.895 0.445 RESID 15 (A): CA 55.870 55.870 55.138 0.732 RESID 15 (A): CB 19.550 19.550 18.730 0.820 RESID 15 (A): H 8.440 8.440 7.720 0.720 RESID 16 (D): N 118.080 118.080 118.480 -0.400 RESID 16 (D): HA 4.360 4.360 4.168 0.192 RESID 16 (D): CA 57.350 57.350 57.087 0.263 RESID 16 (D): CB 42.310 42.310 39.794 2.517 RESID 16 (D): H 8.390 8.390 7.759 0.631 RESID 17 (A): N 120.350 120.350 121.920 -1.570 RESID 17 (A): HA 4.110 4.110 3.975 0.135 RESID 17 (A): CA 55.100 55.100 55.025 0.075 RESID 17 (A): CB 18.280 18.280 18.490 -0.210 RESID 17 (A): H 7.650 7.650 7.326 0.324 RESID 18 (F): N 121.310 121.310 119.583 1.727 RESID 18 (F): HA 3.770 3.770 4.013 -0.243 RESID 18 (F): CA 62.180 62.180 61.648 0.532 RESID 18 (F): CB 39.620 39.620 39.278 0.342 RESID 18 (F): H 8.650 8.650 7.391 1.259 RESID 19 (I): N 119.770 119.770 118.582 1.188 RESID 19 (I): HA 3.460 3.460 3.203 0.257 RESID 19 (I): CA 65.010 65.010 62.825 2.185 RESID 19 (I): CB 37.210 37.210 36.081 1.129 RESID 19 (I): H 8.920 8.920 8.457 0.463 RESID 20 (N): N 116.910 116.910 119.760 -2.850 RESID 20 (N): HA 4.370 4.370 4.438 -0.068 RESID 20 (N): CA 57.100 57.100 56.333 0.767 RESID 20 (N): CB 38.330 38.330 38.482 -0.152 RESID 20 (N): H 8.440 8.440 8.510 -0.070 RESID 21 (S): N 117.000 117.000 116.691 0.309 RESID 21 (S): HA 4.120 4.120 4.094 0.026 RESID 21 (S): CA 62.690 62.690 61.803 0.887 RESID 21 (S): CB 62.800 62.800 62.840 -0.040 RESID 21 (S): H 8.130 8.130 8.692 -0.562 RESID 22 (F): N 124.180 124.180 123.667 0.513 RESID 22 (F): HA 3.970 3.970 4.249 -0.279 RESID 22 (F): CA 60.920 60.920 61.491 -0.571 RESID 22 (F): CB 38.380 38.380 39.071 -0.691 RESID 22 (F): H 8.530 8.530 7.849 0.681 RESID 23 (I): N 120.160 120.160 121.255 -1.095 RESID 23 (I): HA 3.030 3.030 3.576 -0.546 RESID 23 (I): CA 64.560 64.560 65.668 -1.108 RESID 23 (I): CB 37.200 37.200 37.985 -0.785 RESID 23 (I): H 8.600 8.600 8.609 -0.009 RESID 24 (S): N 114.900 114.900 115.016 -0.116 RESID 24 (S): HA 4.050 4.050 4.040 0.010 RESID 24 (S): CA 61.790 61.790 61.730 0.060 RESID 24 (S): CB 62.840 62.840 62.971 -0.132 RESID 24 (S): H 7.890 7.890 8.224 -0.334 RESID 25 (A): N 123.190 123.190 123.129 0.061 RESID 25 (A): HA 4.080 4.080 4.203 -0.123 RESID 25 (A): CA 55.170 55.170 54.386 0.783 RESID 25 (A): CB 18.210 18.210 18.314 -0.104 RESID 25 (A): H 8.100 8.100 7.544 0.556 RESID 26 (A): N 122.040 122.040 121.427 0.613 RESID 26 (A): HA 4.100 4.100 4.124 -0.024 RESID 26 (A): CA 55.550 55.550 54.237 1.313 RESID 26 (A): CB 16.390 16.390 17.862 -1.472 RESID 26 (A): H 8.850 8.850 8.475 0.375 RESID 27 (S): N 116.720 116.720 112.345 4.375 RESID 27 (S): HA 4.160 4.160 4.238 -0.078 RESID 27 (S): CA 62.110 62.110 61.495 0.615 RESID 27 (S): CB 62.930 62.930 63.484 -0.554 RESID 27 (S): H 8.550 8.550 8.166 0.384 RESID 28 (N): N 117.810 117.810 115.549 2.261 RESID 28 (N): HA 4.590 4.590 4.901 -0.311 RESID 28 (N): CA 54.810 54.810 53.333 1.477 RESID 28 (N): CB 39.030 39.030 39.011 0.019 RESID 28 (N): H 7.680 7.680 7.773 -0.093 RESID 29 (T): N 109.080 109.080 114.869 -5.789 RESID 29 (T): HA 4.170 4.170 4.284 -0.114 RESID 29 (T): CA 64.530 64.530 65.291 -0.761 RESID 29 (T): CB 71.260 71.260 69.318 1.942 RESID 29 (T): H 7.570 7.570 7.262 0.308 RESID 30 (G): N 108.750 108.750 109.655 -0.905 RESID 30 (G): CA 46.210 46.210 45.242 0.968 RESID 30 (G): H 7.550 7.550 7.967 -0.417 RESID 31 (S): N 114.870 114.870 114.265 0.605 RESID 31 (S): HA 4.120 4.120 4.434 -0.314 RESID 31 (S): CA 59.750 59.750 57.634 2.116 RESID 31 (S): CB 64.020 64.020 64.080 -0.060 RESID 31 (S): H 7.820 7.820 8.002 -0.182 RESID 32 (F): N 117.840 117.840 119.161 -1.321 RESID 32 (F): HA 4.860 4.860 4.413 0.447 RESID 32 (F): CA 56.460 56.460 58.464 -2.003 RESID 32 (F): CB 41.230 41.230 37.216 4.014 RESID 32 (F): H 8.140 8.140 7.986 0.154 RESID 33 (S): N 120.050 120.050 118.616 1.434 RESID 33 (S): HA 4.470 4.470 4.402 0.068 RESID 33 (S): CA 56.880 56.880 58.858 -1.978 RESID 33 (S): CB 65.740 65.740 64.190 1.550 RESID 33 (S): H 9.410 9.410 9.352 0.058 RESID 34 (Q): N 121.440 121.440 122.231 -0.791 RESID 34 (Q): HA 3.980 3.980 3.954 0.026 RESID 34 (Q): CA 59.610 59.610 59.746 -0.136 RESID 34 (Q): CB 28.160 28.160 28.476 -0.316 RESID 34 (Q): H 9.000 9.000 9.008 -0.008 RESID 35 (D): N 118.150 118.150 117.407 0.743 RESID 35 (D): HA 4.370 4.370 4.444 -0.074 RESID 35 (D): CA 57.470 57.470 57.079 0.391 RESID 35 (D): CB 41.150 41.150 39.999 1.151 RESID 35 (D): H 8.390 8.390 8.671 -0.281 RESID 36 (Q): N 118.280 118.280 118.989 -0.709 RESID 36 (Q): HA 3.990 3.990 4.197 -0.207 RESID 36 (Q): CA 59.370 59.370 58.447 0.923 RESID 36 (Q): CB 29.930 29.930 29.113 0.817 RESID 36 (Q): H 7.690 7.690 7.587 0.103 RESID 37 (M): N 117.430 117.430 118.790 -1.360 RESID 37 (M): HA 4.260 4.260 3.967 0.293 RESID 37 (M): CA 56.600 56.600 59.213 -2.613 RESID 37 (M): CB 29.410 29.410 32.488 -3.078 RESID 37 (M): H 8.320 8.320 8.696 -0.376 RESID 38 (E): N 122.270 122.270 119.688 2.582 RESID 38 (E): HA 3.990 3.990 3.947 0.043 RESID 38 (E): CA 59.610 59.610 59.811 -0.201 RESID 38 (E): CB 29.090 29.090 29.315 -0.225 RESID 38 (E): H 8.480 8.480 7.905 0.575 RESID 39 (N): N 119.510 119.510 117.599 1.911 RESID 39 (N): HA 4.480 4.480 4.448 0.032 RESID 39 (N): CA 56.050 56.050 55.764 0.286 RESID 39 (N): CB 37.780 37.780 37.604 0.176 RESID 39 (N): H 7.910 7.910 7.943 -0.033 RESID 40 (M): N 121.400 121.400 118.140 3.260 RESID 40 (M): HA 3.810 3.810 4.114 -0.304 RESID 40 (M): CA 59.960 59.960 58.845 1.115 RESID 40 (M): CB 34.010 34.010 32.284 1.726 RESID 40 (M): H 8.570 8.570 7.653 0.917 RESID 41 (S): N 115.230 115.230 113.663 1.567 RESID 41 (S): CA 61.850 61.850 60.144 1.706 RESID 41 (S): H 7.970 7.970 7.863 0.107 RESID 42 (L): N 123.360 123.360 119.992 3.368 RESID 42 (L): HA 3.710 3.710 4.362 -0.652 RESID 42 (L): CA 58.180 58.180 56.310 1.870 RESID 42 (L): H 8.160 8.160 7.387 0.773 RESID 43 (I): N 120.360 120.360 116.923 3.437 RESID 43 (I): HA 4.170 4.170 4.266 -0.096 RESID 43 (I): CA 56.880 56.880 60.495 -3.615 RESID 43 (I): CB 42.050 42.050 40.709 1.341 RESID 43 (I): H 7.890 7.890 7.677 0.213 RESID 44 (G): N 108.000 108.000 111.013 -3.013 RESID 44 (G): CA 48.330 48.330 47.174 1.156 RESID 44 (G): H 8.620 8.620 8.584 0.036 RESID 45 (N): N 119.280 119.280 123.159 -3.879 RESID 45 (N): HA 4.410 4.410 4.410 -0.000 RESID 45 (N): CA 56.450 56.450 55.875 0.575 RESID 45 (N): CB 37.470 37.470 38.576 -1.106 RESID 45 (N): H 8.220 8.220 8.446 -0.226 RESID 46 (T): N 117.950 117.950 117.454 0.496 RESID 46 (T): HA 4.350 4.350 3.970 0.380 RESID 46 (T): CA 62.540 62.540 66.685 -4.145 RESID 46 (T): CB 69.950 69.950 68.760 1.190 RESID 46 (T): H 8.030 8.030 7.564 0.466 RESID 47 (L): N 122.190 122.190 120.753 1.437 RESID 47 (L): CA 62.620 62.620 57.523 5.097 RESID 47 (L): CB 41.990 41.990 41.501 0.489 RESID 47 (L): H 7.910 7.910 8.007 -0.097 RESID 48 (M): N 124.700 124.700 116.788 7.912 RESID 48 (M): HA 4.120 4.120 4.069 0.051 RESID 48 (M): CA 59.230 59.230 58.701 0.529 RESID 48 (M): H 8.250 8.250 7.751 0.499 RESID 49 (A): HA 4.170 4.170 4.103 0.067 RESID 49 (A): CA 52.590 52.590 54.478 -1.888 RESID 49 (A): CB 19.440 19.440 18.217 1.223 RESID 49 (A): H 7.580 7.580 7.656 -0.076 RESID 50 (A): N 123.320 123.320 120.470 2.850 RESID 50 (A): HA 4.140 4.140 4.106 0.034 RESID 50 (A): CA 54.850 54.850 54.722 0.128 RESID 50 (A): CB 18.140 18.140 18.320 -0.180 RESID 50 (A): H 7.860 7.860 7.832 0.028 RESID 51 (M): N 119.320 119.320 116.891 2.429 RESID 51 (M): CA 59.580 59.580 59.144 0.436 RESID 51 (M): CB 29.030 29.030 31.874 -2.844 RESID 51 (M): H 8.390 8.390 7.584 0.806 RESID 52 (D): N 119.990 119.990 119.823 0.167 RESID 52 (D): HA 4.460 4.460 4.377 0.083 RESID 52 (D): CA 56.660 56.660 56.938 -0.278 RESID 52 (D): CB 40.860 40.860 39.800 1.060 RESID 52 (D): H 7.860 7.860 7.857 0.003 RESID 53 (N): N 117.480 117.480 117.287 0.193 RESID 53 (N): HA 4.620 4.620 4.547 0.073 RESID 53 (N): CA 54.400 54.400 54.671 -0.271 RESID 53 (N): CB 39.160 39.160 38.307 0.853 RESID 53 (N): H 7.850 7.850 8.101 -0.251 RESID 54 (M): N 118.520 118.520 116.378 2.142 RESID 54 (M): HA 4.250 4.250 4.342 -0.092 RESID 54 (M): CA 57.250 57.250 56.190 1.060 RESID 54 (M): CB 33.180 33.180 32.643 0.537 RESID 54 (M): H 7.780 7.780 7.919 -0.139 RESID 55 (G): N 107.550 107.550 103.467 4.083 RESID 55 (G): CA 46.270 46.270 44.864 1.406 RESID 55 (G): H 7.980 7.980 7.473 0.507 RESID 56 (G): N 107.940 107.940 107.886 0.054 RESID 56 (G): CA 45.440 45.440 44.963 0.477 RESID 56 (G): H 8.380 8.380 8.433 -0.053 RESID 57 (R): N 121.290 121.290 118.895 2.395 RESID 57 (R): HA 4.420 4.420 4.628 -0.208 RESID 57 (R): CA 55.310 55.310 54.611 0.699 RESID 57 (R): CB 30.330 30.330 31.934 -1.604 RESID 57 (R): H 7.820 7.820 7.938 -0.118 RESID 58 (I): N 124.370 124.370 125.023 -0.653 RESID 58 (I): HA 3.980 3.980 4.328 -0.348 RESID 58 (I): CA 62.090 62.090 58.877 3.213 RESID 58 (I): CB 37.880 37.880 38.697 -0.817 RESID 58 (I): H 8.340 8.340 8.449 -0.109 RESID 59 (T): N 116.580 116.580 119.241 -2.661 RESID 59 (T): HA 4.770 4.770 4.770 -0.000 RESID 59 (T): CA 58.630 58.630 59.021 -0.391 RESID 59 (T): CB 69.270 69.270 69.828 -0.558 RESID 59 (T): H 6.790 6.790 8.411 -1.621 RESID 61 (S): HA 4.290 4.290 4.281 0.009 RESID 61 (S): CA 61.130 61.130 61.543 -0.413 RESID 62 (K): N 124.450 124.450 122.150 2.300 RESID 62 (K): CA 59.700 59.700 58.953 0.747 RESID 62 (K): H 7.580 7.580 7.465 0.115 RESID 63 (L): N 118.100 118.100 121.154 -3.054 RESID 63 (L): HA 3.920 3.920 4.011 -0.091 RESID 63 (L): CA 58.270 58.270 58.630 -0.360 RESID 63 (L): CB 41.220 41.220 41.729 -0.509 RESID 63 (L): H 7.830 7.830 8.119 -0.289 RESID 64 (Q): N 116.980 116.980 118.264 -1.284 RESID 64 (Q): HA 4.070 4.070 4.096 -0.026 RESID 64 (Q): CA 58.850 58.850 58.686 0.164 RESID 64 (Q): CB 28.710 28.710 28.552 0.158 RESID 64 (Q): H 7.840 7.840 7.655 0.185 RESID 65 (A): N 121.530 121.530 123.158 -1.628 RESID 65 (A): HA 4.040 4.040 3.988 0.052 RESID 65 (A): CA 55.270 55.270 55.124 0.146 RESID 65 (A): CB 17.700 17.700 18.254 -0.554 RESID 65 (A): H 7.510 7.510 7.820 -0.310 RESID 66 (L): HA 3.600 3.600 3.925 -0.325 RESID 66 (L): CA 58.030 58.030 58.316 -0.286 RESID 66 (L): CB 39.950 39.950 41.713 -1.763 RESID 66 (L): H 7.660 7.660 8.652 -0.992 RESID 67 (D): N 119.370 119.370 119.310 0.060 RESID 67 (D): HA 4.410 4.410 4.145 0.265 RESID 67 (D): CA 58.340 58.340 57.086 1.254 RESID 67 (D): CB 40.740 40.740 40.425 0.315 RESID 67 (D): H 8.470 8.470 7.649 0.821 RESID 68 (M): N 116.880 116.880 118.545 -1.665 RESID 68 (M): HA 3.780 3.780 4.015 -0.235 RESID 68 (M): CA 57.890 57.890 59.875 -1.985 RESID 68 (M): H 7.980 7.980 8.045 -0.065 RESID 69 (A): N 125.040 125.040 122.734 2.306 RESID 69 (A): HA 4.080 4.080 4.005 0.075 RESID 69 (A): CA 55.240 55.240 55.314 -0.074 RESID 69 (A): CB 17.630 17.630 18.171 -0.541 RESID 69 (A): H 8.300 8.300 8.024 0.276 RESID 70 (F): N 118.720 118.720 119.771 -1.051 RESID 70 (F): HA 3.930 3.930 3.983 -0.053 RESID 70 (F): CA 62.040 62.040 61.291 0.749 RESID 70 (F): CB 39.820 39.820 38.985 0.835 RESID 70 (F): H 8.490 8.490 8.260 0.230 RESID 71 (A): N 119.680 119.680 120.793 -1.113 RESID 71 (A): HA 3.590 3.590 3.959 -0.369 RESID 71 (A): CA 55.520 55.520 55.215 0.305 RESID 71 (A): CB 19.660 19.660 18.023 1.637 RESID 71 (A): H 8.970 8.970 8.123 0.847 RESID 72 (S): N 110.850 110.850 115.858 -5.008 RESID 72 (S): HA 4.050 4.050 4.241 -0.191 RESID 72 (S): CA 62.460 62.460 62.288 0.172 RESID 72 (S): CB 62.430 62.430 63.189 -0.759 RESID 72 (S): H 8.560 8.560 8.409 0.151 RESID 73 (S): N 117.780 117.780 118.343 -0.563 RESID 73 (S): HA 4.100 4.100 4.192 -0.092 RESID 73 (S): CA 62.770 62.770 61.648 1.122 RESID 73 (S): CB 62.980 62.980 63.009 -0.029 RESID 73 (S): H 7.390 7.390 8.498 -1.108 RESID 74 (V): N 120.390 120.390 121.636 -1.246 RESID 74 (V): HA 3.380 3.380 3.432 -0.052 RESID 74 (V): CA 66.800 66.800 65.168 1.632 RESID 74 (V): CB 31.120 31.120 30.977 0.143 RESID 74 (V): H 7.980 7.980 7.868 0.112 RESID 75 (A): N 121.420 121.420 120.517 0.903 RESID 75 (A): HA 3.850 3.850 3.946 -0.096 RESID 75 (A): CA 55.330 55.330 54.993 0.337 RESID 75 (A): CB 17.980 17.980 18.299 -0.320 RESID 75 (A): H 8.380 8.380 7.731 0.649 RESID 76 (Q): N 118.530 118.530 117.940 0.590 RESID 76 (Q): HA 4.080 4.080 3.342 0.738 RESID 76 (Q): CA 57.910 57.910 58.488 -0.578 RESID 76 (Q): H 8.890 8.890 7.157 1.733 RESID 77 (I): HA 3.650 3.650 3.648 0.002 RESID 77 (I): CA 64.500 64.500 65.076 -0.576 RESID 77 (I): CB 38.410 38.410 37.805 0.605 RESID 77 (I): H 7.330 7.330 7.851 -0.521 RESID 78 (A): N 122.510 122.510 121.663 0.847 RESID 78 (A): HA 3.930 3.930 4.408 -0.478 RESID 78 (A): CA 55.190 55.190 55.004 0.186 RESID 78 (A): CB 18.680 18.680 18.530 0.150 RESID 78 (A): H 8.530 8.530 7.753 0.777 RESID 79 (A): N 116.840 116.840 121.525 -4.685 RESID 79 (A): HA 4.240 4.240 4.031 0.209 RESID 79 (A): CA 53.550 53.550 54.779 -1.228 RESID 79 (A): CB 19.380 19.380 18.315 1.065 RESID 79 (A): H 8.040 8.040 8.349 -0.309 RESID 80 (S): N 113.080 113.080 112.973 0.107 RESID 80 (S): HA 4.210 4.210 4.225 -0.015 RESID 80 (S): CA 60.780 60.780 60.377 0.404 RESID 80 (S): CB 63.880 63.880 62.527 1.353 RESID 80 (S): H 7.650 7.650 8.167 -0.517 RESID 81 (Q): N 119.980 119.980 121.553 -1.573 RESID 81 (Q): HA 4.360 4.360 4.093 0.267 RESID 81 (Q): CA 56.080 56.080 57.694 -1.614 RESID 81 (Q): CB 29.520 29.520 28.820 0.700 RESID 81 (Q): H 7.730 7.730 7.914 -0.184 RESID 82 (G): N 107.940 107.940 106.019 1.921 RESID 82 (G): CA 45.470 45.470 45.050 0.420 RESID 82 (G): H 7.970 7.970 7.810 0.160 RESID 83 (G): N 108.530 108.530 107.720 0.810 RESID 83 (G): CA 45.040 45.040 44.192 0.848 RESID 83 (G): H 8.220 8.220 7.929 0.291 RESID 84 (D): N 121.660 121.660 120.986 0.674 RESID 84 (D): HA 4.570 4.570 4.595 -0.025 RESID 84 (D): CA 54.090 54.090 54.352 -0.263 RESID 84 (D): CB 41.620 41.620 40.803 0.817 RESID 84 (D): H 8.350 8.350 8.372 -0.022 RESID 85 (L): N 128.240 128.240 127.127 1.113 RESID 85 (L): HA 4.150 4.150 4.113 0.037 RESID 85 (L): CA 56.950 56.950 57.202 -0.252 RESID 85 (L): CB 42.000 42.000 42.015 -0.015 RESID 85 (L): H 8.730 8.730 8.392 0.338 RESID 86 (G): N 111.510 111.510 107.046 4.464 RESID 86 (G): CA 47.670 47.670 47.269 0.401 RESID 86 (G): H 8.690 8.690 8.511 0.179 RESID 87 (V): N 123.050 123.050 122.175 0.875 RESID 87 (V): HA 3.700 3.700 3.689 0.011 RESID 87 (V): CA 66.180 66.180 65.766 0.414 RESID 87 (V): CB 32.020 32.020 31.101 0.919 RESID 87 (V): H 7.820 7.820 7.571 0.249 RESID 88 (T): N 116.520 116.520 117.691 -1.171 RESID 88 (T): HA 3.680 3.680 3.635 0.045 RESID 88 (T): CA 66.570 66.570 67.650 -1.080 RESID 88 (T): CB 68.640 68.640 68.475 0.165 RESID 88 (T): H 8.090 8.090 7.616 0.474 RESID 89 (T): N 117.190 117.190 116.789 0.401 RESID 89 (T): HA 4.210 4.210 3.925 0.285 RESID 89 (T): CA 68.070 68.070 67.363 0.707 RESID 89 (T): H 8.520 8.520 8.380 0.140 RESID 90 (N): N 120.410 120.410 119.653 0.757 RESID 90 (N): HA 4.420 4.420 4.384 0.036 RESID 90 (N): CA 56.150 56.150 56.326 -0.176 RESID 90 (N): CB 37.880 37.880 38.541 -0.661 RESID 90 (N): H 7.810 7.810 7.659 0.151 RESID 91 (A): N 123.150 123.150 124.076 -0.926 RESID 91 (A): HA 4.320 4.320 4.117 0.203 RESID 91 (A): CA 55.500 55.500 55.214 0.286 RESID 91 (A): CB 18.450 18.450 18.773 -0.323 RESID 91 (A): H 8.070 8.070 8.530 -0.460 RESID 92 (I): N 117.980 117.980 119.310 -1.330 RESID 92 (I): HA 3.940 3.940 3.620 0.320 RESID 92 (I): CA 63.520 63.520 65.666 -2.146 RESID 92 (I): H 8.260 8.260 8.786 -0.526 RESID 93 (A): N 122.650 122.650 122.404 0.246 RESID 93 (A): HA 4.070 4.070 4.036 0.034 RESID 93 (A): CA 56.080 56.080 55.843 0.237 RESID 93 (A): CB 18.240 18.240 17.960 0.280 RESID 93 (A): H 8.390 8.390 8.364 0.026 RESID 94 (D): N 122.060 122.060 119.623 2.437 RESID 94 (D): HA 4.400 4.400 4.339 0.061 RESID 94 (D): CA 57.790 57.790 57.055 0.735 RESID 94 (D): CB 40.140 40.140 40.383 -0.243 RESID 94 (D): H 8.840 8.840 7.906 0.934 RESID 95 (A): N 124.380 124.380 122.247 2.133 RESID 95 (A): HA 4.120 4.120 3.859 0.261 RESID 95 (A): CA 55.220 55.220 54.955 0.265 RESID 95 (A): CB 18.060 18.060 17.992 0.067 RESID 95 (A): H 8.410 8.410 7.745 0.665 RESID 96 (L): N 118.530 118.530 117.975 0.555 RESID 96 (L): HA 4.040 4.040 3.792 0.248 RESID 96 (L): CA 58.020 58.020 58.110 -0.090 RESID 96 (L): CB 43.390 43.390 42.157 1.233 RESID 96 (L): H 8.870 8.870 8.288 0.582 RESID 97 (T): N 117.790 117.790 117.622 0.168 RESID 97 (T): HA 4.540 4.540 3.984 0.556 RESID 97 (T): CA 68.730 68.730 67.849 0.881 RESID 97 (T): CB 68.650 68.650 68.607 0.043 RESID 97 (T): H 8.450 8.450 8.769 -0.319 RESID 98 (S): N 115.210 115.210 117.382 -2.172 RESID 98 (S): HA 4.240 4.240 4.269 -0.029 RESID 98 (S): CA 61.890 61.890 61.271 0.619 RESID 98 (S): CB 63.040 63.040 63.102 -0.062 RESID 98 (S): H 7.900 7.900 8.609 -0.709 RESID 99 (A): N 123.150 123.150 124.996 -1.846 RESID 99 (A): HA 4.330 4.330 3.920 0.410 RESID 99 (A): CA 55.330 55.330 54.686 0.644 RESID 99 (A): CB 18.180 18.180 17.629 0.551 RESID 99 (A): H 8.050 8.050 7.588 0.462 RESID 100 (F): N 118.170 118.170 119.520 -1.350 RESID 100 (F): HA 4.210 4.210 4.211 -0.001 RESID 100 (F): CA 64.110 64.110 62.429 1.681 RESID 100 (F): CB 39.180 39.180 38.604 0.576 RESID 100 (F): H 8.630 8.630 8.340 0.290 RESID 101 (Y): N 120.660 120.660 115.395 5.265 RESID 101 (Y): HA 3.980 3.980 4.372 -0.392 RESID 101 (Y): CA 62.380 62.380 59.392 2.988 RESID 101 (Y): CB 37.680 37.680 37.571 0.109 RESID 101 (Y): H 8.530 8.530 6.961 1.569 RESID 102 (Q): N 114.920 114.920 116.168 -1.248 RESID 102 (Q): HA 4.070 4.070 4.294 -0.224 RESID 102 (Q): CA 57.860 57.860 57.694 0.166 RESID 102 (Q): CB 29.720 29.720 29.522 0.198 RESID 102 (Q): H 8.340 8.340 7.981 0.359 RESID 103 (T): N 108.790 108.790 111.614 -2.824 RESID 103 (T): HA 4.380 4.380 4.464 -0.084 RESID 103 (T): CA 62.550 62.550 64.014 -1.464 RESID 103 (T): CB 70.160 70.160 70.266 -0.106 RESID 103 (T): H 7.530 7.530 8.386 -0.856 RESID 104 (T): N 112.180 112.180 115.155 -2.975 RESID 104 (T): HA 4.430 4.430 4.505 -0.075 RESID 104 (T): CA 62.230 62.230 62.059 0.171 RESID 104 (T): CB 70.560 70.560 71.485 -0.925 RESID 104 (T): H 8.550 8.550 8.157 0.393 RESID 105 (G): N 109.480 109.480 111.349 -1.869 RESID 105 (G): CA 45.500 45.500 45.247 0.253 RESID 105 (G): H 8.330 8.330 8.474 -0.144 RESID 106 (V): N 119.710 119.710 118.791 0.919 RESID 106 (V): HA 4.170 4.170 4.585 -0.415 RESID 106 (V): CA 60.880 60.880 60.309 0.571 RESID 106 (V): CB 35.010 35.010 35.312 -0.302 RESID 106 (V): H 7.690 7.690 8.135 -0.445 RESID 107 (V): N 125.410 125.410 116.607 8.803 RESID 107 (V): HA 4.000 4.000 4.155 -0.155 RESID 107 (V): CA 63.410 63.410 62.541 0.869 RESID 107 (V): CB 36.500 36.500 31.622 4.878 RESID 107 (V): H 8.480 8.480 8.203 0.277 RESID 108 (N): CA 56.390 56.390 55.065 1.325 RESID 108 (N): CB 37.720 37.720 37.724 -0.004 RESID 109 (S): N 114.880 114.880 115.296 -0.416 RESID 109 (S): HA 4.060 4.060 4.165 -0.105 RESID 109 (S): CA 61.280 61.280 61.454 -0.174 RESID 109 (S): CB 61.880 61.880 62.791 -0.911 RESID 109 (S): H 8.400 8.400 8.431 -0.031 RESID 110 (R): N 124.470 124.470 120.444 4.026 RESID 110 (R): HA 4.040 4.040 4.112 -0.072 RESID 110 (R): CA 59.190 59.190 58.789 0.401 RESID 110 (R): CB 29.410 29.410 29.711 -0.301 RESID 110 (R): H 7.580 7.580 7.436 0.144 RESID 111 (F): N 120.720 120.720 120.570 0.150 RESID 111 (F): HA 4.220 4.220 4.402 -0.182 RESID 111 (F): CA 60.480 60.480 60.712 -0.232 RESID 111 (F): CB 39.500 39.500 39.605 -0.105 RESID 111 (F): H 7.470 7.470 7.740 -0.270 RESID 112 (I): N 116.540 116.540 118.983 -2.443 RESID 112 (I): HA 3.550 3.550 3.618 -0.068 RESID 112 (I): CA 65.640 65.640 65.694 -0.054 RESID 112 (I): CB 37.570 37.570 37.600 -0.030 RESID 112 (I): H 7.480 7.480 9.081 -1.601 RESID 113 (S): N 115.790 115.790 115.160 0.630 RESID 113 (S): HA 3.980 3.980 4.038 -0.058 RESID 113 (S): CA 62.450 62.450 62.224 0.227 RESID 113 (S): CB 62.710 62.710 62.868 -0.158 RESID 113 (S): H 8.280 8.280 7.885 0.395 RESID 114 (E): N 122.580 122.580 121.605 0.975 RESID 114 (E): HA 3.980 3.980 3.921 0.059 RESID 114 (E): CA 59.560 59.560 59.303 0.257 RESID 114 (E): CB 29.190 29.190 29.510 -0.320 RESID 114 (E): H 8.330 8.330 7.400 0.930 RESID 115 (I): N 120.010 120.010 119.791 0.219 RESID 115 (I): HA 3.610 3.610 3.600 0.010 RESID 115 (I): CA 65.060 65.060 65.376 -0.316 RESID 115 (I): CB 36.510 36.510 37.519 -1.009 RESID 115 (I): H 7.810 7.810 7.634 0.176 RESID 116 (R): N 119.620 119.620 121.315 -1.695 RESID 116 (R): HA 3.730 3.730 3.837 -0.107 RESID 116 (R): CA 61.190 61.190 60.510 0.680 RESID 116 (R): CB 30.270 30.270 30.342 -0.072 RESID 116 (R): H 8.350 8.350 8.678 -0.328 RESID 117 (S): N 115.200 115.200 114.956 0.244 RESID 117 (S): HA 4.140 4.140 4.265 -0.125 RESID 117 (S): CA 61.720 61.720 61.723 -0.003 RESID 117 (S): CB 62.690 62.690 62.935 -0.245 RESID 117 (S): H 7.980 7.980 7.847 0.133 RESID 118 (L): N 123.530 123.530 123.476 0.054 RESID 118 (L): HA 3.840 3.840 3.967 -0.127 RESID 118 (L): CA 58.050 58.050 58.115 -0.065 RESID 118 (L): CB 42.470 42.470 41.927 0.543 RESID 118 (L): H 8.170 8.170 7.489 0.681 RESID 119 (I): N 119.100 119.100 118.671 0.429 RESID 119 (I): HA 3.510 3.510 3.959 -0.449 RESID 119 (I): CA 66.640 66.640 65.626 1.014 RESID 119 (I): CB 38.010 38.010 37.670 0.340 RESID 119 (I): H 8.380 8.380 8.813 -0.433 RESID 120 (G): N 103.740 103.740 107.063 -3.323 RESID 120 (G): CA 47.380 47.380 46.704 0.676 RESID 120 (G): H 8.170 8.170 7.705 0.465 RESID 121 (M): N 120.940 120.940 122.154 -1.214 RESID 121 (M): HA 4.070 4.070 4.152 -0.082 RESID 121 (M): CA 58.730 58.730 58.480 0.250 RESID 121 (M): CB 32.990 32.990 32.311 0.679 RESID 121 (M): H 7.690 7.690 7.502 0.188 RESID 122 (F): N 119.500 119.500 117.208 2.292 RESID 122 (F): HA 4.390 4.390 4.148 0.242 RESID 122 (F): CA 59.720 59.720 61.413 -1.692 RESID 122 (F): CB 38.260 38.260 38.169 0.090 RESID 122 (F): H 8.470 8.470 7.677 0.793 RESID 123 (A): N 122.250 122.250 120.747 1.503 RESID 123 (A): HA 4.200 4.200 4.093 0.107 RESID 123 (A): CA 54.340 54.340 54.849 -0.509 RESID 123 (A): CB 19.140 19.140 18.358 0.782 RESID 123 (A): H 8.360 8.360 7.635 0.725 RESID 124 (Q): N 117.120 117.120 116.982 0.138 RESID 124 (Q): HA 4.150 4.150 3.984 0.166 RESID 124 (Q): CA 57.170 57.170 58.380 -1.210 RESID 124 (Q): CB 29.040 29.040 28.457 0.583 RESID 124 (Q): H 7.720 7.720 7.630 0.090 RESID 125 (A): N 122.810 122.810 121.164 1.646 RESID 125 (A): HA 4.210 4.210 4.138 0.072 RESID 125 (A): CA 53.650 53.650 54.463 -0.813 RESID 125 (A): CB 18.960 18.960 18.173 0.787 RESID 125 (A): H 7.890 7.890 7.409 0.481 RESID 126 (S): N 113.750 113.750 113.779 -0.029 RESID 126 (S): HA 4.360 4.360 4.227 0.133 RESID 126 (S): CA 59.090 59.090 60.117 -1.027 RESID 126 (S): CB 63.850 63.850 63.286 0.563 RESID 126 (S): H 7.980 7.980 7.801 0.179 RESID 127 (A): N 124.960 124.960 123.448 1.512 RESID 127 (A): HA 4.240 4.240 4.115 0.125 RESID 127 (A): CA 53.170 53.170 54.307 -1.137 RESID 127 (A): CB 19.010 19.010 18.179 0.831 RESID 127 (A): H 7.960 7.960 7.420 0.540 RESID 128 (N): N 116.910 116.910 115.108 1.802 RESID 128 (N): HA 4.630 4.630 4.554 0.076 RESID 128 (N): CA 53.550 53.550 54.790 -1.240 RESID 128 (N): CB 39.180 39.180 38.335 0.845 RESID 128 (N): H 8.100 8.100 7.584 0.516 RESID 129 (D): N 120.680 120.680 118.862 1.818 RESID 129 (D): HA 4.530 4.530 4.424 0.106 RESID 129 (D): CA 54.700 54.700 56.340 -1.640 RESID 129 (D): CB 41.150 41.150 40.790 0.360 RESID 129 (D): H 8.110 8.110 7.601 0.509 RESID 130 (V): N 119.670 119.670 118.864 0.806 RESID 130 (V): HA 3.870 3.870 3.949 -0.079 RESID 130 (V): CA 63.170 63.170 63.596 -0.426 RESID 130 (V): CB 32.410 32.410 32.847 -0.437 RESID 130 (V): H 7.860 7.860 7.494 0.366 RESID 131 (Y): N 122.030 122.030 112.154 9.876 RESID 131 (Y): HA 4.470 4.470 4.553 -0.083 RESID 131 (Y): CA 58.090 58.090 56.317 1.773 RESID 131 (Y): CB 38.450 38.450 39.144 -0.694 RESID 131 (Y): H 8.040 8.040 7.376 0.664 RESID 132 (A): N 124.840 124.840 123.354 1.486 RESID 132 (A): HA 4.220 4.220 4.837 -0.617 RESID 132 (A): CA 52.840 52.840 51.685 1.155 RESID 132 (A): CB 19.240 19.240 19.293 -0.053 RESID 132 (A): H 7.920 7.920 8.587 -0.667 RESID 133 (S): N 114.780 114.780 122.415 -7.635 RESID 133 (S): HA 4.340 4.340 4.074 0.266 RESID 133 (S): CA 58.410 58.410 61.181 -2.771 RESID 133 (S): CB 64.040 64.040 62.881 1.159 RESID 133 (S): H 8.100 8.100 8.900 -0.800 N HA C CA CB H RESID 4 (Q): -1.954 -0.280 ----- 1.379 -0.913 -0.081 RESID 5 (A): 0.286 -0.056 ----- 0.657 -0.242 -0.070 RESID 6 (N): 1.475 -0.130 ----- -0.653 -0.704 -0.058 RESID 7 (T): 4.025 0.320 ----- -1.824 -0.137 0.402 RESID 8 (P): ----- -0.619 ----- ----- ----- ----- RESID 9 (W): -2.800 0.381 ----- -3.707 0.988 0.385 RESID 10 (S): -4.685 0.356 ----- 0.963 0.292 0.439 RESID 11 (S): -2.151 -0.100 ----- -0.556 1.096 0.247 RESID 12 (K): -3.641 -0.125 ----- 1.204 -0.489 -0.775 RESID 13 (A): -1.185 -0.262 ----- 1.017 -0.351 0.147 RESID 14 (N): 2.337 -0.083 ----- 0.976 0.659 -0.263 RESID 15 (A): 3.501 0.445 ----- 0.732 0.820 0.720 RESID 16 (D): -0.400 0.192 ----- 0.263 2.517 0.631 RESID 17 (A): -1.570 0.135 ----- 0.075 -0.210 0.324 RESID 18 (F): 1.727 -0.243 ----- 0.532 0.342 1.259 RESID 19 (I): 1.188 0.257 ----- 2.185 1.129 0.463 RESID 20 (N): -2.850 -0.068 ----- 0.767 -0.152 -0.070 RESID 21 (S): 0.309 0.026 ----- 0.887 -0.040 -0.562 RESID 22 (F): 0.513 -0.279 ----- -0.571 -0.691 0.681 RESID 23 (I): -1.095 -0.546 ----- -1.108 -0.785 -0.009 RESID 24 (S): -0.116 0.010 ----- 0.060 -0.132 -0.334 RESID 25 (A): 0.061 -0.123 ----- 0.783 -0.104 0.556 RESID 26 (A): 0.613 -0.024 ----- 1.313 -1.472 0.375 RESID 27 (S): 4.375 -0.078 ----- 0.615 -0.554 0.384 RESID 28 (N): 2.261 -0.311 ----- 1.477 0.019 -0.093 RESID 29 (T): -5.789 -0.114 ----- -0.761 1.942 0.308 RESID 30 (G): -0.905 ----- ----- 0.968 ----- -0.417 RESID 31 (S): 0.605 -0.314 ----- 2.116 -0.060 -0.182 RESID 32 (F): -1.321 0.447 ----- -2.003 4.014 0.154 RESID 33 (S): 1.434 0.068 ----- -1.978 1.550 0.058 RESID 34 (Q): -0.791 0.026 ----- -0.136 -0.316 -0.008 RESID 35 (D): 0.743 -0.074 ----- 0.391 1.151 -0.281 RESID 36 (Q): -0.709 -0.207 ----- 0.923 0.817 0.103 RESID 37 (M): -1.360 0.293 ----- -2.613 -3.078 -0.376 RESID 38 (E): 2.582 0.043 ----- -0.201 -0.225 0.575 RESID 39 (N): 1.911 0.032 ----- 0.286 0.176 -0.033 RESID 40 (M): 3.260 -0.304 ----- 1.115 1.726 0.917 RESID 41 (S): 1.567 ----- ----- 1.706 ----- 0.107 RESID 42 (L): 3.368 -0.652 ----- 1.870 ----- 0.773 RESID 43 (I): 3.437 -0.096 ----- -3.615 1.341 0.213 RESID 44 (G): -3.013 ----- ----- 1.156 ----- 0.036 RESID 45 (N): -3.879 -0.000 ----- 0.575 -1.106 -0.226 RESID 46 (T): 0.496 0.380 ----- -4.145 1.190 0.466 RESID 47 (L): 1.437 ----- ----- 5.097 0.489 -0.097 RESID 48 (M): 7.912 0.051 ----- 0.529 ----- 0.499 RESID 49 (A): ----- 0.067 ----- -1.888 1.223 -0.076 RESID 50 (A): 2.850 0.034 ----- 0.128 -0.180 0.028 RESID 51 (M): 2.429 ----- ----- 0.436 -2.844 0.806 RESID 52 (D): 0.167 0.083 ----- -0.278 1.060 0.003 RESID 53 (N): 0.193 0.073 ----- -0.271 0.853 -0.251 RESID 54 (M): 2.142 -0.092 ----- 1.060 0.537 -0.139 RESID 55 (G): 4.083 ----- ----- 1.406 ----- 0.507 RESID 56 (G): 0.054 ----- ----- 0.477 ----- -0.053 RESID 57 (R): 2.395 -0.208 ----- 0.699 -1.604 -0.118 RESID 58 (I): -0.653 -0.348 ----- 3.213 -0.817 -0.109 RESID 59 (T): -2.661 -0.000 ----- -0.391 -0.558 -1.621 RESID 61 (S): ----- 0.009 ----- -0.413 ----- ----- RESID 62 (K): 2.300 ----- ----- 0.747 ----- 0.115 RESID 63 (L): -3.054 -0.091 ----- -0.360 -0.509 -0.289 RESID 64 (Q): -1.284 -0.026 ----- 0.164 0.158 0.185 RESID 65 (A): -1.628 0.052 ----- 0.146 -0.554 -0.310 RESID 66 (L): ----- -0.325 ----- -0.286 -1.763 -0.992 RESID 67 (D): 0.060 0.265 ----- 1.254 0.315 0.821 RESID 68 (M): -1.665 -0.235 ----- -1.985 ----- -0.065 RESID 69 (A): 2.306 0.075 ----- -0.074 -0.541 0.276 RESID 70 (F): -1.051 -0.053 ----- 0.749 0.835 0.230 RESID 71 (A): -1.113 -0.369 ----- 0.305 1.637 0.847 RESID 72 (S): -5.008 -0.191 ----- 0.172 -0.759 0.151 RESID 73 (S): -0.563 -0.092 ----- 1.122 -0.029 -1.108 RESID 74 (V): -1.246 -0.052 ----- 1.632 0.143 0.112 RESID 75 (A): 0.903 -0.096 ----- 0.337 -0.320 0.649 RESID 76 (Q): 0.590 0.738 ----- -0.578 ----- 1.733 RESID 77 (I): ----- 0.002 ----- -0.576 0.605 -0.521 RESID 78 (A): 0.847 -0.478 ----- 0.186 0.150 0.777 RESID 79 (A): -4.685 0.209 ----- -1.228 1.065 -0.309 RESID 80 (S): 0.107 -0.015 ----- 0.404 1.353 -0.517 RESID 81 (Q): -1.573 0.267 ----- -1.614 0.700 -0.184 RESID 82 (G): 1.921 ----- ----- 0.420 ----- 0.160 RESID 83 (G): 0.810 ----- ----- 0.848 ----- 0.291 RESID 84 (D): 0.674 -0.025 ----- -0.263 0.817 -0.022 RESID 85 (L): 1.113 0.037 ----- -0.252 -0.015 0.338 RESID 86 (G): 4.464 ----- ----- 0.401 ----- 0.179 RESID 87 (V): 0.875 0.011 ----- 0.414 0.919 0.249 RESID 88 (T): -1.171 0.045 ----- -1.080 0.165 0.474 RESID 89 (T): 0.401 0.285 ----- 0.707 ----- 0.140 RESID 90 (N): 0.757 0.036 ----- -0.176 -0.661 0.151 RESID 91 (A): -0.926 0.203 ----- 0.286 -0.323 -0.460 RESID 92 (I): -1.330 0.320 ----- -2.146 ----- -0.526 RESID 93 (A): 0.246 0.034 ----- 0.237 0.280 0.026 RESID 94 (D): 2.437 0.061 ----- 0.735 -0.243 0.934 RESID 95 (A): 2.133 0.261 ----- 0.265 0.067 0.665 RESID 96 (L): 0.555 0.248 ----- -0.090 1.233 0.582 RESID 97 (T): 0.168 0.556 ----- 0.881 0.043 -0.319 RESID 98 (S): -2.172 -0.029 ----- 0.619 -0.062 -0.709 RESID 99 (A): -1.846 0.410 ----- 0.644 0.551 0.462 RESID 100 (F): -1.350 -0.001 ----- 1.681 0.576 0.290 RESID 101 (Y): 5.265 -0.392 ----- 2.988 0.109 1.569 RESID 102 (Q): -1.248 -0.224 ----- 0.166 0.198 0.359 RESID 103 (T): -2.824 -0.084 ----- -1.464 -0.106 -0.856 RESID 104 (T): -2.975 -0.075 ----- 0.171 -0.925 0.393 RESID 105 (G): -1.869 ----- ----- 0.253 ----- -0.144 RESID 106 (V): 0.919 -0.415 ----- 0.571 -0.302 -0.445 RESID 107 (V): 8.803 -0.155 ----- 0.869 4.878 0.277 RESID 108 (N): ----- ----- ----- 1.325 -0.004 ----- RESID 109 (S): -0.416 -0.105 ----- -0.174 -0.911 -0.031 RESID 110 (R): 4.026 -0.072 ----- 0.401 -0.301 0.144 RESID 111 (F): 0.150 -0.182 ----- -0.232 -0.105 -0.270 RESID 112 (I): -2.443 -0.068 ----- -0.054 -0.030 -1.601 RESID 113 (S): 0.630 -0.058 ----- 0.227 -0.158 0.395 RESID 114 (E): 0.975 0.059 ----- 0.257 -0.320 0.930 RESID 115 (I): 0.219 0.010 ----- -0.316 -1.009 0.176 RESID 116 (R): -1.695 -0.107 ----- 0.680 -0.072 -0.328 RESID 117 (S): 0.244 -0.125 ----- -0.003 -0.245 0.133 RESID 118 (L): 0.054 -0.127 ----- -0.065 0.543 0.681 RESID 119 (I): 0.429 -0.449 ----- 1.014 0.340 -0.433 RESID 120 (G): -3.323 ----- ----- 0.676 ----- 0.465 RESID 121 (M): -1.214 -0.082 ----- 0.250 0.679 0.188 RESID 122 (F): 2.292 0.242 ----- -1.692 0.090 0.793 RESID 123 (A): 1.503 0.107 ----- -0.509 0.782 0.725 RESID 124 (Q): 0.138 0.166 ----- -1.210 0.583 0.090 RESID 125 (A): 1.646 0.072 ----- -0.813 0.787 0.481 RESID 126 (S): -0.029 0.133 ----- -1.027 0.563 0.179 RESID 127 (A): 1.512 0.125 ----- -1.137 0.831 0.540 RESID 128 (N): 1.802 0.076 ----- -1.240 0.845 0.516 RESID 129 (D): 1.818 0.106 ----- -1.640 0.360 0.509 RESID 130 (V): 0.806 -0.079 ----- -0.426 -0.437 0.366 RESID 131 (Y): 9.876 -0.083 ----- 1.773 -0.694 0.664 RESID 132 (A): 1.486 -0.617 ----- 1.155 -0.053 -0.667 RESID 133 (S): -7.635 0.266 ----- -2.771 1.159 -0.800 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 124 Average Difference: -0.256 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 133 Average Difference: 0.001 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 129 Average Difference: -0.125 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 110 Average Difference: -0.192 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 127 Average Difference: -0.122 +/- 0.528 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.150 108.150 107.521 0.629 RESID 3 (G): CA 45.500 45.500 44.285 1.215 RESID 3 (G): H 8.270 8.270 7.856 0.414 RESID 4 (Q): N 119.700 119.700 116.532 3.168 RESID 4 (Q): HA 4.210 4.210 4.508 -0.298 RESID 4 (Q): CA 55.900 55.900 54.254 1.647 RESID 4 (Q): CB 29.490 29.490 30.594 -1.104 RESID 4 (Q): H 8.140 8.140 8.129 0.011 RESID 5 (A): N 124.130 124.130 123.654 0.476 RESID 5 (A): HA 4.170 4.170 4.286 -0.116 RESID 5 (A): CA 52.880 52.880 52.104 0.776 RESID 5 (A): CB 19.220 19.220 19.428 -0.208 RESID 5 (A): H 8.180 8.180 8.326 -0.146 RESID 6 (N): N 118.550 118.550 117.462 1.088 RESID 6 (N): HA 4.500 4.500 4.471 0.029 RESID 6 (N): CA 52.600 52.600 54.713 -2.113 RESID 6 (N): CB 37.980 37.980 38.709 -0.729 RESID 6 (N): H 8.340 8.340 8.489 -0.149 RESID 7 (T): N 115.300 115.300 109.484 5.816 RESID 7 (T): HA 4.580 4.580 4.461 0.119 RESID 7 (T): CA 56.790 56.790 57.909 -1.119 RESID 7 (T): CB 69.250 69.250 69.739 -0.489 RESID 7 (T): H 7.480 7.480 7.096 0.384 RESID 8 (P): HA 3.830 3.830 4.235 -0.405 RESID 9 (W): N 113.180 113.180 114.350 -1.170 RESID 9 (W): HA 4.810 4.810 4.551 0.259 RESID 9 (W): CA 52.900 52.900 56.735 -3.835 RESID 9 (W): CB 28.760 28.760 27.883 0.877 RESID 9 (W): H 7.190 7.190 6.725 0.465 RESID 10 (S): N 110.440 110.440 114.497 -4.057 RESID 10 (S): HA 4.710 4.710 4.365 0.345 RESID 10 (S): CA 59.760 59.760 60.000 -0.240 RESID 10 (S): CB 63.220 63.220 63.754 -0.534 RESID 10 (S): H 7.200 7.200 6.997 0.203 RESID 11 (S): N 112.000 112.000 115.058 -3.058 RESID 11 (S): HA 4.520 4.520 4.623 -0.103 RESID 11 (S): CA 56.930 56.930 57.351 -0.421 RESID 11 (S): CB 65.850 65.850 65.776 0.074 RESID 11 (S): H 7.460 7.460 7.282 0.178 RESID 12 (K): N 120.310 120.310 124.523 -4.213 RESID 12 (K): HA 3.940 3.940 4.001 -0.061 RESID 12 (K): CA 60.630 60.630 60.451 0.179 RESID 12 (K): CB 32.100 32.100 32.400 -0.300 RESID 12 (K): H 7.990 7.990 8.807 -0.817 RESID 13 (A): N 119.830 119.830 120.918 -1.088 RESID 13 (A): HA 4.160 4.160 4.281 -0.121 RESID 13 (A): CA 55.080 55.080 55.098 -0.018 RESID 13 (A): CB 18.150 18.150 18.604 -0.454 RESID 13 (A): H 8.360 8.360 8.174 0.186 RESID 14 (N): N 119.060 119.060 116.821 2.239 RESID 14 (N): HA 4.360 4.360 4.424 -0.064 RESID 14 (N): CA 56.140 56.140 55.283 0.857 RESID 14 (N): CB 38.290 38.290 37.340 0.950 RESID 14 (N): H 7.960 7.960 8.188 -0.228 RESID 15 (A): N 125.510 125.510 123.520 1.990 RESID 15 (A): HA 4.340 4.340 3.851 0.489 RESID 15 (A): CA 55.870 55.870 55.140 0.730 RESID 15 (A): CB 19.550 19.550 18.579 0.970 RESID 15 (A): H 8.440 8.440 7.964 0.476 RESID 16 (D): N 118.080 118.080 118.997 -0.917 RESID 16 (D): HA 4.360 4.360 4.167 0.193 RESID 16 (D): CA 57.350 57.350 57.217 0.133 RESID 16 (D): CB 42.310 42.310 39.806 2.504 RESID 16 (D): H 8.390 8.390 8.036 0.354 RESID 17 (A): N 120.350 120.350 121.421 -1.071 RESID 17 (A): HA 4.110 4.110 3.942 0.168 RESID 17 (A): CA 55.100 55.100 54.904 0.195 RESID 17 (A): CB 18.280 18.280 18.515 -0.235 RESID 17 (A): H 7.650 7.650 7.359 0.291 RESID 18 (F): N 121.310 121.310 119.234 2.076 RESID 18 (F): HA 3.770 3.770 4.017 -0.247 RESID 18 (F): CA 62.180 62.180 61.528 0.652 RESID 18 (F): CB 39.620 39.620 39.291 0.329 RESID 18 (F): H 8.650 8.650 7.659 0.991 RESID 19 (I): N 119.770 119.770 118.887 0.883 RESID 19 (I): HA 3.460 3.460 3.212 0.248 RESID 19 (I): CA 65.010 65.010 62.988 2.022 RESID 19 (I): CB 37.210 37.210 36.337 0.873 RESID 19 (I): H 8.920 8.920 7.910 1.010 RESID 20 (N): N 116.910 116.910 119.721 -2.811 RESID 20 (N): HA 4.370 4.370 4.420 -0.050 RESID 20 (N): CA 57.100 57.100 56.501 0.599 RESID 20 (N): CB 38.330 38.330 37.998 0.332 RESID 20 (N): H 8.440 8.440 8.469 -0.029 RESID 21 (S): N 117.000 117.000 115.660 1.340 RESID 21 (S): HA 4.120 4.120 4.139 -0.019 RESID 21 (S): CA 62.690 62.690 61.106 1.584 RESID 21 (S): CB 62.800 62.800 63.023 -0.223 RESID 21 (S): H 8.130 8.130 8.405 -0.275 RESID 22 (F): N 124.180 124.180 122.739 1.441 RESID 22 (F): HA 3.970 3.970 4.357 -0.387 RESID 22 (F): CA 60.920 60.920 61.331 -0.411 RESID 22 (F): CB 38.380 38.380 39.188 -0.808 RESID 22 (F): H 8.530 8.530 7.413 1.117 RESID 23 (I): N 120.160 120.160 120.747 -0.587 RESID 23 (I): HA 3.030 3.030 3.550 -0.520 RESID 23 (I): CA 64.560 64.560 65.571 -1.011 RESID 23 (I): CB 37.200 37.200 37.870 -0.670 RESID 23 (I): H 8.600 8.600 8.220 0.380 RESID 24 (S): N 114.900 114.900 114.907 -0.007 RESID 24 (S): HA 4.050 4.050 4.098 -0.048 RESID 24 (S): CA 61.790 61.790 61.953 -0.163 RESID 24 (S): CB 62.840 62.840 62.625 0.215 RESID 24 (S): H 7.890 7.890 8.136 -0.246 RESID 25 (A): N 123.190 123.190 123.774 -0.584 RESID 25 (A): HA 4.080 4.080 4.119 -0.039 RESID 25 (A): CA 55.170 55.170 54.532 0.637 RESID 25 (A): CB 18.210 18.210 18.295 -0.085 RESID 25 (A): H 8.100 8.100 7.593 0.507 RESID 26 (A): N 122.040 122.040 121.503 0.537 RESID 26 (A): HA 4.100 4.100 4.184 -0.084 RESID 26 (A): CA 55.550 55.550 54.215 1.335 RESID 26 (A): CB 16.390 16.390 18.201 -1.811 RESID 26 (A): H 8.850 8.850 8.340 0.510 RESID 27 (S): N 116.720 116.720 112.991 3.729 RESID 27 (S): HA 4.160 4.160 4.229 -0.069 RESID 27 (S): CA 62.110 62.110 61.516 0.594 RESID 27 (S): CB 62.930 62.930 63.507 -0.577 RESID 27 (S): H 8.550 8.550 8.517 0.033 RESID 28 (N): N 117.810 117.810 115.285 2.525 RESID 28 (N): HA 4.590 4.590 4.886 -0.295 RESID 28 (N): CA 54.810 54.810 53.212 1.598 RESID 28 (N): CB 39.030 39.030 38.526 0.504 RESID 28 (N): H 7.680 7.680 7.741 -0.061 RESID 29 (T): N 109.080 109.080 116.961 -7.881 RESID 29 (T): HA 4.170 4.170 4.329 -0.159 RESID 29 (T): CA 64.530 64.530 65.499 -0.968 RESID 29 (T): CB 71.260 71.260 69.518 1.742 RESID 29 (T): H 7.570 7.570 7.661 -0.091 RESID 30 (G): N 108.750 108.750 109.333 -0.583 RESID 30 (G): CA 46.210 46.210 45.028 1.182 RESID 30 (G): H 7.550 7.550 8.083 -0.533 RESID 31 (S): N 114.870 114.870 114.545 0.325 RESID 31 (S): HA 4.120 4.120 4.471 -0.351 RESID 31 (S): CA 59.750 59.750 57.975 1.775 RESID 31 (S): CB 64.020 64.020 64.405 -0.385 RESID 31 (S): H 7.820 7.820 8.049 -0.229 RESID 32 (F): N 117.840 117.840 119.298 -1.458 RESID 32 (F): HA 4.860 4.860 4.237 0.623 RESID 32 (F): CA 56.460 56.460 58.422 -1.962 RESID 32 (F): CB 41.230 41.230 37.659 3.571 RESID 32 (F): H 8.140 8.140 7.909 0.231 RESID 33 (S): N 120.050 120.050 118.580 1.470 RESID 33 (S): HA 4.470 4.470 4.403 0.067 RESID 33 (S): CA 56.880 56.880 58.348 -1.468 RESID 33 (S): CB 65.740 65.740 64.985 0.755 RESID 33 (S): H 9.410 9.410 9.042 0.368 RESID 34 (Q): N 121.440 121.440 121.588 -0.148 RESID 34 (Q): HA 3.980 3.980 3.950 0.030 RESID 34 (Q): CA 59.610 59.610 59.441 0.169 RESID 34 (Q): CB 28.160 28.160 28.540 -0.380 RESID 34 (Q): H 9.000 9.000 8.874 0.126 RESID 35 (D): N 118.150 118.150 119.138 -0.988 RESID 35 (D): HA 4.370 4.370 4.363 0.007 RESID 35 (D): CA 57.470 57.470 56.969 0.501 RESID 35 (D): CB 41.150 41.150 40.150 1.000 RESID 35 (D): H 8.390 8.390 7.848 0.542 RESID 36 (Q): N 118.280 118.280 118.656 -0.376 RESID 36 (Q): HA 3.990 3.990 4.073 -0.083 RESID 36 (Q): CA 59.370 59.370 58.755 0.615 RESID 36 (Q): CB 29.930 29.930 28.669 1.261 RESID 36 (Q): H 7.690 7.690 7.465 0.225 RESID 37 (M): N 117.430 117.430 118.871 -1.441 RESID 37 (M): HA 4.260 4.260 3.977 0.283 RESID 37 (M): CA 56.600 56.600 59.283 -2.683 RESID 37 (M): CB 29.410 29.410 32.369 -2.959 RESID 37 (M): H 8.320 8.320 7.859 0.461 RESID 38 (E): N 122.270 122.270 119.322 2.948 RESID 38 (E): HA 3.990 3.990 3.991 -0.001 RESID 38 (E): CA 59.610 59.610 59.260 0.351 RESID 38 (E): CB 29.090 29.090 29.486 -0.396 RESID 38 (E): H 8.480 8.480 7.942 0.538 RESID 39 (N): N 119.510 119.510 118.188 1.322 RESID 39 (N): HA 4.480 4.480 4.478 0.002 RESID 39 (N): CA 56.050 56.050 55.527 0.523 RESID 39 (N): CB 37.780 37.780 38.264 -0.484 RESID 39 (N): H 7.910 7.910 7.654 0.256 RESID 40 (M): N 121.400 121.400 118.063 3.337 RESID 40 (M): HA 3.810 3.810 4.023 -0.213 RESID 40 (M): CA 59.960 59.960 59.696 0.264 RESID 40 (M): CB 34.010 34.010 32.426 1.583 RESID 40 (M): H 8.570 8.570 8.313 0.257 RESID 41 (S): N 115.230 115.230 113.938 1.292 RESID 41 (S): CA 61.850 61.850 60.765 1.085 RESID 41 (S): H 7.970 7.970 7.598 0.372 RESID 42 (L): N 123.360 123.360 119.562 3.798 RESID 42 (L): HA 3.710 3.710 4.381 -0.671 RESID 42 (L): CA 58.180 58.180 56.012 2.168 RESID 42 (L): H 8.160 8.160 7.538 0.622 RESID 43 (I): N 120.360 120.360 116.251 4.109 RESID 43 (I): HA 4.170 4.170 4.179 -0.009 RESID 43 (I): CA 56.880 56.880 60.405 -3.525 RESID 43 (I): CB 42.050 42.050 40.008 2.042 RESID 43 (I): H 7.890 7.890 7.820 0.070 RESID 44 (G): N 108.000 108.000 112.527 -4.527 RESID 44 (G): CA 48.330 48.330 46.935 1.395 RESID 44 (G): H 8.620 8.620 8.711 -0.091 RESID 45 (N): N 119.280 119.280 121.338 -2.058 RESID 45 (N): HA 4.410 4.410 4.547 -0.137 RESID 45 (N): CA 56.450 56.450 55.742 0.709 RESID 45 (N): CB 37.470 37.470 38.065 -0.595 RESID 45 (N): H 8.220 8.220 8.298 -0.078 RESID 46 (T): N 117.950 117.950 116.173 1.777 RESID 46 (T): HA 4.350 4.350 4.094 0.256 RESID 46 (T): CA 62.540 62.540 65.841 -3.301 RESID 46 (T): CB 69.950 69.950 68.320 1.630 RESID 46 (T): H 8.030 8.030 8.320 -0.290 RESID 47 (L): N 122.190 122.190 120.487 1.703 RESID 47 (L): CA 62.620 62.620 57.235 5.385 RESID 47 (L): CB 41.990 41.990 41.468 0.522 RESID 47 (L): H 7.910 7.910 7.283 0.627 RESID 48 (M): N 124.700 124.700 118.637 6.063 RESID 48 (M): HA 4.120 4.120 4.079 0.041 RESID 48 (M): CA 59.230 59.230 58.552 0.678 RESID 48 (M): H 8.250 8.250 7.812 0.438 RESID 49 (A): HA 4.170 4.170 4.076 0.094 RESID 49 (A): CA 52.590 52.590 54.692 -2.102 RESID 49 (A): CB 19.440 19.440 17.906 1.534 RESID 49 (A): H 7.580 7.580 7.783 -0.203 RESID 50 (A): N 123.320 123.320 120.848 2.472 RESID 50 (A): HA 4.140 4.140 4.127 0.013 RESID 50 (A): CA 54.850 54.850 54.586 0.264 RESID 50 (A): CB 18.140 18.140 18.158 -0.018 RESID 50 (A): H 7.860 7.860 7.882 -0.022 RESID 51 (M): N 119.320 119.320 117.667 1.653 RESID 51 (M): CA 59.580 59.580 58.881 0.699 RESID 51 (M): CB 29.030 29.030 32.162 -3.132 RESID 51 (M): H 8.390 8.390 7.843 0.547 RESID 52 (D): N 119.990 119.990 118.113 1.877 RESID 52 (D): HA 4.460 4.460 4.611 -0.151 RESID 52 (D): CA 56.660 56.660 55.638 1.022 RESID 52 (D): CB 40.860 40.860 39.887 0.973 RESID 52 (D): H 7.860 7.860 7.851 0.009 RESID 53 (N): N 117.480 117.480 119.260 -1.780 RESID 53 (N): HA 4.620 4.620 4.561 0.059 RESID 53 (N): CA 54.400 54.400 55.194 -0.794 RESID 53 (N): CB 39.160 39.160 38.200 0.960 RESID 53 (N): H 7.850 7.850 8.309 -0.459 RESID 54 (M): N 118.520 118.520 113.896 4.624 RESID 54 (M): HA 4.250 4.250 4.225 0.025 RESID 54 (M): CA 57.250 57.250 56.483 0.766 RESID 54 (M): CB 33.180 33.180 31.651 1.528 RESID 54 (M): H 7.780 7.780 7.582 0.198 RESID 55 (G): N 107.550 107.550 105.918 1.632 RESID 55 (G): CA 46.270 46.270 45.328 0.942 RESID 55 (G): H 7.980 7.980 7.714 0.266 RESID 56 (G): N 107.940 107.940 106.822 1.118 RESID 56 (G): CA 45.440 45.440 44.755 0.685 RESID 56 (G): H 8.380 8.380 7.585 0.795 RESID 57 (R): N 121.290 121.290 118.821 2.469 RESID 57 (R): HA 4.420 4.420 4.698 -0.278 RESID 57 (R): CA 55.310 55.310 54.750 0.560 RESID 57 (R): CB 30.330 30.330 31.834 -1.504 RESID 57 (R): H 7.820 7.820 7.964 -0.144 RESID 58 (I): N 124.370 124.370 123.781 0.589 RESID 58 (I): HA 3.980 3.980 4.523 -0.543 RESID 58 (I): CA 62.090 62.090 59.775 2.315 RESID 58 (I): CB 37.880 37.880 39.638 -1.758 RESID 58 (I): H 8.340 8.340 8.509 -0.169 RESID 59 (T): N 116.580 116.580 116.263 0.317 RESID 59 (T): HA 4.770 4.770 4.852 -0.082 RESID 59 (T): CA 58.630 58.630 58.666 -0.036 RESID 59 (T): CB 69.270 69.270 70.205 -0.935 RESID 59 (T): H 6.790 6.790 7.939 -1.149 RESID 61 (S): HA 4.290 4.290 4.263 0.027 RESID 61 (S): CA 61.130 61.130 61.525 -0.395 RESID 62 (K): N 124.450 124.450 121.560 2.890 RESID 62 (K): CA 59.700 59.700 58.866 0.834 RESID 62 (K): H 7.580 7.580 7.902 -0.322 RESID 63 (L): N 118.100 118.100 120.602 -2.502 RESID 63 (L): HA 3.920 3.920 4.106 -0.186 RESID 63 (L): CA 58.270 58.270 58.041 0.229 RESID 63 (L): CB 41.220 41.220 41.890 -0.670 RESID 63 (L): H 7.830 7.830 8.237 -0.407 RESID 64 (Q): N 116.980 116.980 118.699 -1.719 RESID 64 (Q): HA 4.070 4.070 4.083 -0.013 RESID 64 (Q): CA 58.850 58.850 59.321 -0.471 RESID 64 (Q): CB 28.710 28.710 28.457 0.253 RESID 64 (Q): H 7.840 7.840 8.989 -1.149 RESID 65 (A): N 121.530 121.530 120.730 0.800 RESID 65 (A): HA 4.040 4.040 4.139 -0.099 RESID 65 (A): CA 55.270 55.270 54.450 0.820 RESID 65 (A): CB 17.700 17.700 18.708 -1.008 RESID 65 (A): H 7.510 7.510 7.549 -0.039 RESID 66 (L): HA 3.600 3.600 4.138 -0.538 RESID 66 (L): CA 58.030 58.030 57.921 0.109 RESID 66 (L): CB 39.950 39.950 42.042 -2.092 RESID 66 (L): H 7.660 7.660 7.678 -0.018 RESID 67 (D): N 119.370 119.370 119.862 -0.492 RESID 67 (D): HA 4.410 4.410 4.208 0.202 RESID 67 (D): CA 58.340 58.340 57.085 1.255 RESID 67 (D): CB 40.740 40.740 39.819 0.921 RESID 67 (D): H 8.470 8.470 9.016 -0.546 RESID 68 (M): N 116.880 116.880 118.244 -1.364 RESID 68 (M): HA 3.780 3.780 4.319 -0.539 RESID 68 (M): CA 57.890 57.890 58.073 -0.183 RESID 68 (M): H 7.980 7.980 7.335 0.645 RESID 69 (A): N 125.040 125.040 122.657 2.383 RESID 69 (A): HA 4.080 4.080 4.201 -0.121 RESID 69 (A): CA 55.240 55.240 54.612 0.628 RESID 69 (A): CB 17.630 17.630 18.177 -0.547 RESID 69 (A): H 8.300 8.300 8.546 -0.246 RESID 70 (F): N 118.720 118.720 119.797 -1.077 RESID 70 (F): HA 3.930 3.930 3.965 -0.035 RESID 70 (F): CA 62.040 62.040 61.302 0.738 RESID 70 (F): CB 39.820 39.820 39.016 0.804 RESID 70 (F): H 8.490 8.490 7.743 0.747 RESID 71 (A): N 119.680 119.680 120.355 -0.675 RESID 71 (A): HA 3.590 3.590 4.019 -0.429 RESID 71 (A): CA 55.520 55.520 55.504 0.016 RESID 71 (A): CB 19.660 19.660 17.793 1.867 RESID 71 (A): H 8.970 8.970 8.175 0.795 RESID 72 (S): N 110.850 110.850 114.511 -3.661 RESID 72 (S): HA 4.050 4.050 4.221 -0.171 RESID 72 (S): CA 62.460 62.460 61.941 0.520 RESID 72 (S): CB 62.430 62.430 63.003 -0.573 RESID 72 (S): H 8.560 8.560 7.587 0.973 RESID 73 (S): N 117.780 117.780 117.945 -0.165 RESID 73 (S): HA 4.100 4.100 4.139 -0.039 RESID 73 (S): CA 62.770 62.770 62.467 0.303 RESID 73 (S): CB 62.980 62.980 62.943 0.037 RESID 73 (S): H 7.390 7.390 7.972 -0.582 RESID 74 (V): N 120.390 120.390 118.489 1.901 RESID 74 (V): HA 3.380 3.380 3.547 -0.167 RESID 74 (V): CA 66.800 66.800 66.010 0.790 RESID 74 (V): CB 31.120 31.120 30.551 0.569 RESID 74 (V): H 7.980 7.980 7.487 0.493 RESID 75 (A): N 121.420 121.420 122.497 -1.077 RESID 75 (A): HA 3.850 3.850 3.964 -0.114 RESID 75 (A): CA 55.330 55.330 54.965 0.365 RESID 75 (A): CB 17.980 17.980 18.455 -0.475 RESID 75 (A): H 8.380 8.380 7.693 0.687 RESID 76 (Q): N 118.530 118.530 118.303 0.227 RESID 76 (Q): HA 4.080 4.080 3.209 0.871 RESID 76 (Q): CA 57.910 57.910 58.650 -0.740 RESID 76 (Q): H 8.890 8.890 7.405 1.485 RESID 77 (I): HA 3.650 3.650 3.659 -0.009 RESID 77 (I): CA 64.500 64.500 64.936 -0.436 RESID 77 (I): CB 38.410 38.410 37.820 0.590 RESID 77 (I): H 7.330 7.330 8.335 -1.005 RESID 78 (A): N 122.510 122.510 120.827 1.683 RESID 78 (A): HA 3.930 3.930 4.597 -0.667 RESID 78 (A): CA 55.190 55.190 54.411 0.779 RESID 78 (A): CB 18.680 18.680 18.951 -0.271 RESID 78 (A): H 8.530 8.530 7.727 0.803 RESID 79 (A): N 116.840 116.840 121.871 -5.031 RESID 79 (A): HA 4.240 4.240 4.011 0.229 RESID 79 (A): CA 53.550 53.550 54.608 -1.058 RESID 79 (A): CB 19.380 19.380 18.271 1.109 RESID 79 (A): H 8.040 8.040 8.573 -0.533 RESID 80 (S): N 113.080 113.080 111.905 1.175 RESID 80 (S): HA 4.210 4.210 4.114 0.096 RESID 80 (S): CA 60.780 60.780 59.764 1.016 RESID 80 (S): CB 63.880 63.880 63.232 0.648 RESID 80 (S): H 7.650 7.650 8.170 -0.520 RESID 81 (Q): N 119.980 119.980 121.055 -1.075 RESID 81 (Q): HA 4.360 4.360 4.085 0.275 RESID 81 (Q): CA 56.080 56.080 57.553 -1.473 RESID 81 (Q): CB 29.520 29.520 28.850 0.670 RESID 81 (Q): H 7.730 7.730 7.986 -0.256 RESID 82 (G): N 107.940 107.940 106.380 1.560 RESID 82 (G): CA 45.470 45.470 45.069 0.401 RESID 82 (G): H 7.970 7.970 8.033 -0.063 RESID 83 (G): N 108.530 108.530 107.627 0.903 RESID 83 (G): CA 45.040 45.040 44.194 0.846 RESID 83 (G): H 8.220 8.220 7.916 0.304 RESID 84 (D): N 121.660 121.660 120.924 0.736 RESID 84 (D): HA 4.570 4.570 4.529 0.041 RESID 84 (D): CA 54.090 54.090 54.528 -0.438 RESID 84 (D): CB 41.620 41.620 40.725 0.895 RESID 84 (D): H 8.350 8.350 8.413 -0.063 RESID 85 (L): N 128.240 128.240 127.337 0.903 RESID 85 (L): HA 4.150 4.150 4.113 0.037 RESID 85 (L): CA 56.950 56.950 57.240 -0.290 RESID 85 (L): CB 42.000 42.000 42.014 -0.014 RESID 85 (L): H 8.730 8.730 8.424 0.306 RESID 86 (G): N 111.510 111.510 106.500 5.010 RESID 86 (G): CA 47.670 47.670 47.155 0.515 RESID 86 (G): H 8.690 8.690 8.535 0.155 RESID 87 (V): N 123.050 123.050 122.343 0.707 RESID 87 (V): HA 3.700 3.700 3.667 0.033 RESID 87 (V): CA 66.180 66.180 66.455 -0.275 RESID 87 (V): CB 32.020 32.020 31.279 0.741 RESID 87 (V): H 7.820 7.820 7.598 0.222 RESID 88 (T): N 116.520 116.520 117.633 -1.113 RESID 88 (T): HA 3.680 3.680 3.723 -0.043 RESID 88 (T): CA 66.570 66.570 67.559 -0.989 RESID 88 (T): CB 68.640 68.640 68.301 0.339 RESID 88 (T): H 8.090 8.090 7.571 0.519 RESID 89 (T): N 117.190 117.190 116.819 0.371 RESID 89 (T): HA 4.210 4.210 3.908 0.302 RESID 89 (T): CA 68.070 68.070 67.879 0.191 RESID 89 (T): H 8.520 8.520 8.417 0.103 RESID 90 (N): N 120.410 120.410 119.267 1.143 RESID 90 (N): HA 4.420 4.420 4.474 -0.054 RESID 90 (N): CA 56.150 56.150 55.661 0.489 RESID 90 (N): CB 37.880 37.880 37.693 0.188 RESID 90 (N): H 7.810 7.810 7.528 0.282 RESID 91 (A): N 123.150 123.150 124.284 -1.134 RESID 91 (A): HA 4.320 4.320 4.085 0.235 RESID 91 (A): CA 55.500 55.500 55.227 0.273 RESID 91 (A): CB 18.450 18.450 18.596 -0.146 RESID 91 (A): H 8.070 8.070 8.543 -0.473 RESID 92 (I): N 117.980 117.980 119.135 -1.155 RESID 92 (I): HA 3.940 3.940 3.619 0.321 RESID 92 (I): CA 63.520 63.520 65.681 -2.161 RESID 92 (I): H 8.260 8.260 8.753 -0.493 RESID 93 (A): N 122.650 122.650 123.151 -0.501 RESID 93 (A): HA 4.070 4.070 4.082 -0.012 RESID 93 (A): CA 56.080 56.080 55.734 0.346 RESID 93 (A): CB 18.240 18.240 18.162 0.078 RESID 93 (A): H 8.390 8.390 8.441 -0.051 RESID 94 (D): N 122.060 122.060 119.386 2.674 RESID 94 (D): HA 4.400 4.400 4.403 -0.003 RESID 94 (D): CA 57.790 57.790 57.206 0.584 RESID 94 (D): CB 40.140 40.140 40.305 -0.165 RESID 94 (D): H 8.840 8.840 8.480 0.360 RESID 95 (A): N 124.380 124.380 123.221 1.159 RESID 95 (A): HA 4.120 4.120 4.023 0.097 RESID 95 (A): CA 55.220 55.220 54.638 0.582 RESID 95 (A): CB 18.060 18.060 18.265 -0.204 RESID 95 (A): H 8.410 8.410 8.027 0.383 RESID 96 (L): N 118.530 118.530 119.452 -0.922 RESID 96 (L): HA 4.040 4.040 4.060 -0.020 RESID 96 (L): CA 58.020 58.020 58.352 -0.332 RESID 96 (L): CB 43.390 43.390 42.689 0.701 RESID 96 (L): H 8.870 8.870 8.519 0.351 RESID 97 (T): N 117.790 117.790 116.246 1.544 RESID 97 (T): HA 4.540 4.540 4.019 0.521 RESID 97 (T): CA 68.730 68.730 67.913 0.817 RESID 97 (T): CB 68.650 68.650 68.763 -0.113 RESID 97 (T): H 8.450 8.450 8.796 -0.346 RESID 98 (S): N 115.210 115.210 117.053 -1.843 RESID 98 (S): HA 4.240 4.240 4.251 -0.011 RESID 98 (S): CA 61.890 61.890 61.209 0.681 RESID 98 (S): CB 63.040 63.040 63.001 0.039 RESID 98 (S): H 7.900 7.900 8.023 -0.123 RESID 99 (A): N 123.150 123.150 124.929 -1.779 RESID 99 (A): HA 4.330 4.330 4.042 0.288 RESID 99 (A): CA 55.330 55.330 54.328 1.002 RESID 99 (A): CB 18.180 18.180 17.927 0.253 RESID 99 (A): H 8.050 8.050 7.392 0.658 RESID 100 (F): N 118.170 118.170 119.744 -1.574 RESID 100 (F): HA 4.210 4.210 4.214 -0.004 RESID 100 (F): CA 64.110 64.110 62.216 1.894 RESID 100 (F): CB 39.180 39.180 38.518 0.662 RESID 100 (F): H 8.630 8.630 8.201 0.429 RESID 101 (Y): N 120.660 120.660 115.416 5.244 RESID 101 (Y): HA 3.980 3.980 4.380 -0.400 RESID 101 (Y): CA 62.380 62.380 59.438 2.942 RESID 101 (Y): CB 37.680 37.680 37.595 0.085 RESID 101 (Y): H 8.530 8.530 7.025 1.505 RESID 102 (Q): N 114.920 114.920 116.044 -1.124 RESID 102 (Q): HA 4.070 4.070 4.381 -0.311 RESID 102 (Q): CA 57.860 57.860 57.420 0.439 RESID 102 (Q): CB 29.720 29.720 29.522 0.198 RESID 102 (Q): H 8.340 8.340 8.033 0.307 RESID 103 (T): N 108.790 108.790 109.056 -0.266 RESID 103 (T): HA 4.380 4.380 4.477 -0.097 RESID 103 (T): CA 62.550 62.550 64.055 -1.505 RESID 103 (T): CB 70.160 70.160 70.725 -0.565 RESID 103 (T): H 7.530 7.530 8.313 -0.783 RESID 104 (T): N 112.180 112.180 112.953 -0.773 RESID 104 (T): HA 4.430 4.430 4.526 -0.096 RESID 104 (T): CA 62.230 62.230 62.146 0.084 RESID 104 (T): CB 70.560 70.560 71.681 -1.121 RESID 104 (T): H 8.550 8.550 8.237 0.313 RESID 105 (G): N 109.480 109.480 111.667 -2.187 RESID 105 (G): CA 45.500 45.500 45.161 0.339 RESID 105 (G): H 8.330 8.330 8.634 -0.304 RESID 106 (V): N 119.710 119.710 118.975 0.735 RESID 106 (V): HA 4.170 4.170 4.450 -0.280 RESID 106 (V): CA 60.880 60.880 60.339 0.541 RESID 106 (V): CB 35.010 35.010 34.779 0.231 RESID 106 (V): H 7.690 7.690 8.075 -0.385 RESID 107 (V): N 125.410 125.410 117.495 7.915 RESID 107 (V): HA 4.000 4.000 4.090 -0.090 RESID 107 (V): CA 63.410 63.410 61.457 1.953 RESID 107 (V): CB 36.500 36.500 31.265 5.235 RESID 107 (V): H 8.480 8.480 8.094 0.386 RESID 108 (N): CA 56.390 56.390 55.709 0.681 RESID 108 (N): CB 37.720 37.720 38.296 -0.576 RESID 109 (S): N 114.880 114.880 115.579 -0.699 RESID 109 (S): HA 4.060 4.060 4.169 -0.109 RESID 109 (S): CA 61.280 61.280 61.599 -0.319 RESID 109 (S): CB 61.880 61.880 63.150 -1.270 RESID 109 (S): H 8.400 8.400 8.462 -0.062 RESID 110 (R): N 124.470 124.470 122.169 2.301 RESID 110 (R): HA 4.040 4.040 4.072 -0.032 RESID 110 (R): CA 59.190 59.190 59.272 -0.082 RESID 110 (R): CB 29.410 29.410 30.113 -0.703 RESID 110 (R): H 7.580 7.580 7.447 0.133 RESID 111 (F): N 120.720 120.720 119.551 1.169 RESID 111 (F): HA 4.220 4.220 4.399 -0.179 RESID 111 (F): CA 60.480 60.480 61.380 -0.900 RESID 111 (F): CB 39.500 39.500 39.960 -0.460 RESID 111 (F): H 7.470 7.470 7.668 -0.198 RESID 112 (I): N 116.540 116.540 118.911 -2.371 RESID 112 (I): HA 3.550 3.550 3.718 -0.168 RESID 112 (I): CA 65.640 65.640 65.344 0.296 RESID 112 (I): CB 37.570 37.570 37.610 -0.040 RESID 112 (I): H 7.480 7.480 8.851 -1.371 RESID 113 (S): N 115.790 115.790 115.097 0.693 RESID 113 (S): HA 3.980 3.980 4.104 -0.124 RESID 113 (S): CA 62.450 62.450 62.292 0.158 RESID 113 (S): CB 62.710 62.710 62.940 -0.230 RESID 113 (S): H 8.280 8.280 8.064 0.216 RESID 114 (E): N 122.580 122.580 120.660 1.920 RESID 114 (E): HA 3.980 3.980 4.087 -0.107 RESID 114 (E): CA 59.560 59.560 58.613 0.947 RESID 114 (E): CB 29.190 29.190 29.248 -0.059 RESID 114 (E): H 8.330 8.330 7.550 0.780 RESID 115 (I): N 120.010 120.010 120.846 -0.836 RESID 115 (I): HA 3.610 3.610 3.506 0.104 RESID 115 (I): CA 65.060 65.060 65.930 -0.870 RESID 115 (I): CB 36.510 36.510 37.640 -1.130 RESID 115 (I): H 7.810 7.810 7.610 0.200 RESID 116 (R): N 119.620 119.620 119.665 -0.045 RESID 116 (R): HA 3.730 3.730 3.839 -0.109 RESID 116 (R): CA 61.190 61.190 60.516 0.674 RESID 116 (R): CB 30.270 30.270 30.032 0.238 RESID 116 (R): H 8.350 8.350 8.483 -0.133 RESID 117 (S): N 115.200 115.200 115.241 -0.041 RESID 117 (S): HA 4.140 4.140 4.205 -0.065 RESID 117 (S): CA 61.720 61.720 62.058 -0.338 RESID 117 (S): CB 62.690 62.690 62.830 -0.140 RESID 117 (S): H 7.980 7.980 7.713 0.267 RESID 118 (L): N 123.530 123.530 122.155 1.375 RESID 118 (L): HA 3.840 3.840 4.015 -0.175 RESID 118 (L): CA 58.050 58.050 57.536 0.514 RESID 118 (L): CB 42.470 42.470 41.781 0.689 RESID 118 (L): H 8.170 8.170 7.198 0.972 RESID 119 (I): N 119.100 119.100 119.442 -0.342 RESID 119 (I): HA 3.510 3.510 3.989 -0.479 RESID 119 (I): CA 66.640 66.640 65.621 1.019 RESID 119 (I): CB 38.010 38.010 37.546 0.464 RESID 119 (I): H 8.380 8.380 8.630 -0.249 RESID 120 (G): N 103.740 103.740 107.243 -3.503 RESID 120 (G): CA 47.380 47.380 46.714 0.666 RESID 120 (G): H 8.170 8.170 8.125 0.045 RESID 121 (M): N 120.940 120.940 122.652 -1.712 RESID 121 (M): HA 4.070 4.070 4.144 -0.074 RESID 121 (M): CA 58.730 58.730 58.464 0.266 RESID 121 (M): CB 32.990 32.990 32.343 0.647 RESID 121 (M): H 7.690 7.690 7.425 0.265 RESID 122 (F): N 119.500 119.500 116.831 2.669 RESID 122 (F): HA 4.390 4.390 4.094 0.296 RESID 122 (F): CA 59.720 59.720 61.448 -1.728 RESID 122 (F): CB 38.260 38.260 38.009 0.251 RESID 122 (F): H 8.470 8.470 7.694 0.776 RESID 123 (A): N 122.250 122.250 119.761 2.489 RESID 123 (A): HA 4.200 4.200 4.106 0.094 RESID 123 (A): CA 54.340 54.340 54.568 -0.228 RESID 123 (A): CB 19.140 19.140 18.388 0.752 RESID 123 (A): H 8.360 8.360 7.586 0.774 RESID 124 (Q): N 117.120 117.120 118.336 -1.216 RESID 124 (Q): HA 4.150 4.150 4.029 0.121 RESID 124 (Q): CA 57.170 57.170 58.182 -1.012 RESID 124 (Q): CB 29.040 29.040 28.541 0.499 RESID 124 (Q): H 7.720 7.720 7.579 0.141 RESID 125 (A): N 122.810 122.810 122.514 0.296 RESID 125 (A): HA 4.210 4.210 3.968 0.242 RESID 125 (A): CA 53.650 53.650 54.989 -1.339 RESID 125 (A): CB 18.960 18.960 18.056 0.904 RESID 125 (A): H 7.890 7.890 7.741 0.149 RESID 126 (S): N 113.750 113.750 115.482 -1.732 RESID 126 (S): HA 4.360 4.360 4.095 0.265 RESID 126 (S): CA 59.090 59.090 61.074 -1.984 RESID 126 (S): CB 63.850 63.850 62.881 0.969 RESID 126 (S): H 7.980 7.980 7.688 0.292 RESID 127 (A): N 124.960 124.960 123.461 1.499 RESID 127 (A): HA 4.240 4.240 4.113 0.127 RESID 127 (A): CA 53.170 53.170 54.342 -1.172 RESID 127 (A): CB 19.010 19.010 18.183 0.827 RESID 127 (A): H 7.960 7.960 7.795 0.165 RESID 128 (N): N 116.910 116.910 115.133 1.777 RESID 128 (N): HA 4.630 4.630 4.450 0.180 RESID 128 (N): CA 53.550 53.550 54.926 -1.376 RESID 128 (N): CB 39.180 39.180 38.366 0.814 RESID 128 (N): H 8.100 8.100 7.902 0.198 RESID 129 (D): N 120.680 120.680 117.974 2.706 RESID 129 (D): HA 4.530 4.530 4.424 0.106 RESID 129 (D): CA 54.700 54.700 56.511 -1.811 RESID 129 (D): CB 41.150 41.150 41.015 0.135 RESID 129 (D): H 8.110 8.110 7.676 0.434 RESID 130 (V): N 119.670 119.670 115.334 4.336 RESID 130 (V): HA 3.870 3.870 3.971 -0.101 RESID 130 (V): CA 63.170 63.170 64.107 -0.937 RESID 130 (V): CB 32.410 32.410 32.541 -0.131 RESID 130 (V): H 7.860 7.860 7.555 0.305 RESID 131 (Y): N 122.030 122.030 112.924 9.106 RESID 131 (Y): HA 4.470 4.470 4.610 -0.140 RESID 131 (Y): CA 58.090 58.090 56.377 1.713 RESID 131 (Y): CB 38.450 38.450 38.727 -0.277 RESID 131 (Y): H 8.040 8.040 7.308 0.732 RESID 132 (A): N 124.840 124.840 122.936 1.904 RESID 132 (A): HA 4.220 4.220 4.863 -0.643 RESID 132 (A): CA 52.840 52.840 51.857 0.983 RESID 132 (A): CB 19.240 19.240 18.837 0.404 RESID 132 (A): H 7.920 7.920 8.409 -0.489 RESID 133 (S): N 114.780 114.780 119.310 -4.530 RESID 133 (S): HA 4.340 4.340 4.545 -0.205 RESID 133 (S): CA 58.410 58.410 57.498 0.912 RESID 133 (S): CB 64.040 64.040 64.158 -0.118 RESID 133 (S): H 8.100 8.100 7.939 0.161 N HA C CA CB H RESID 4 (Q): 3.168 -0.298 ----- 1.647 -1.104 0.011 RESID 5 (A): 0.476 -0.116 ----- 0.776 -0.208 -0.146 RESID 6 (N): 1.088 0.029 ----- -2.113 -0.729 -0.149 RESID 7 (T): 5.816 0.119 ----- -1.119 -0.489 0.384 RESID 8 (P): ----- -0.405 ----- ----- ----- ----- RESID 9 (W): -1.170 0.259 ----- -3.835 0.877 0.465 RESID 10 (S): -4.057 0.345 ----- -0.240 -0.534 0.203 RESID 11 (S): -3.058 -0.103 ----- -0.421 0.074 0.178 RESID 12 (K): -4.213 -0.061 ----- 0.179 -0.300 -0.817 RESID 13 (A): -1.088 -0.121 ----- -0.018 -0.454 0.186 RESID 14 (N): 2.239 -0.064 ----- 0.857 0.950 -0.228 RESID 15 (A): 1.990 0.489 ----- 0.730 0.970 0.476 RESID 16 (D): -0.917 0.193 ----- 0.133 2.504 0.354 RESID 17 (A): -1.071 0.168 ----- 0.195 -0.235 0.291 RESID 18 (F): 2.076 -0.247 ----- 0.652 0.329 0.991 RESID 19 (I): 0.883 0.248 ----- 2.022 0.873 1.010 RESID 20 (N): -2.811 -0.050 ----- 0.599 0.332 -0.029 RESID 21 (S): 1.340 -0.019 ----- 1.584 -0.223 -0.275 RESID 22 (F): 1.441 -0.387 ----- -0.411 -0.808 1.117 RESID 23 (I): -0.587 -0.520 ----- -1.011 -0.670 0.380 RESID 24 (S): -0.007 -0.048 ----- -0.163 0.215 -0.246 RESID 25 (A): -0.584 -0.039 ----- 0.637 -0.085 0.507 RESID 26 (A): 0.537 -0.084 ----- 1.335 -1.811 0.510 RESID 27 (S): 3.729 -0.069 ----- 0.594 -0.577 0.033 RESID 28 (N): 2.525 -0.295 ----- 1.598 0.504 -0.061 RESID 29 (T): -7.881 -0.159 ----- -0.968 1.742 -0.091 RESID 30 (G): -0.583 ----- ----- 1.182 ----- -0.533 RESID 31 (S): 0.325 -0.351 ----- 1.775 -0.385 -0.229 RESID 32 (F): -1.458 0.623 ----- -1.962 3.571 0.231 RESID 33 (S): 1.470 0.067 ----- -1.468 0.755 0.368 RESID 34 (Q): -0.148 0.030 ----- 0.169 -0.380 0.126 RESID 35 (D): -0.988 0.007 ----- 0.501 1.000 0.542 RESID 36 (Q): -0.376 -0.083 ----- 0.615 1.261 0.225 RESID 37 (M): -1.441 0.283 ----- -2.683 -2.959 0.461 RESID 38 (E): 2.948 -0.001 ----- 0.351 -0.396 0.538 RESID 39 (N): 1.322 0.002 ----- 0.523 -0.484 0.256 RESID 40 (M): 3.337 -0.213 ----- 0.264 1.583 0.257 RESID 41 (S): 1.292 ----- ----- 1.085 ----- 0.372 RESID 42 (L): 3.798 -0.671 ----- 2.168 ----- 0.622 RESID 43 (I): 4.109 -0.009 ----- -3.525 2.042 0.070 RESID 44 (G): -4.527 ----- ----- 1.395 ----- -0.091 RESID 45 (N): -2.058 -0.137 ----- 0.709 -0.595 -0.078 RESID 46 (T): 1.777 0.256 ----- -3.301 1.630 -0.290 RESID 47 (L): 1.703 ----- ----- 5.385 0.522 0.627 RESID 48 (M): 6.063 0.041 ----- 0.678 ----- 0.438 RESID 49 (A): ----- 0.094 ----- -2.102 1.534 -0.203 RESID 50 (A): 2.472 0.013 ----- 0.264 -0.018 -0.022 RESID 51 (M): 1.653 ----- ----- 0.699 -3.132 0.547 RESID 52 (D): 1.877 -0.151 ----- 1.022 0.973 0.009 RESID 53 (N): -1.780 0.059 ----- -0.794 0.960 -0.459 RESID 54 (M): 4.624 0.025 ----- 0.766 1.528 0.198 RESID 55 (G): 1.632 ----- ----- 0.942 ----- 0.266 RESID 56 (G): 1.118 ----- ----- 0.685 ----- 0.795 RESID 57 (R): 2.469 -0.278 ----- 0.560 -1.504 -0.144 RESID 58 (I): 0.589 -0.543 ----- 2.315 -1.758 -0.169 RESID 59 (T): 0.317 -0.082 ----- -0.036 -0.935 -1.149 RESID 61 (S): ----- 0.027 ----- -0.395 ----- ----- RESID 62 (K): 2.890 ----- ----- 0.834 ----- -0.322 RESID 63 (L): -2.502 -0.186 ----- 0.229 -0.670 -0.407 RESID 64 (Q): -1.719 -0.013 ----- -0.471 0.253 -1.149 RESID 65 (A): 0.800 -0.099 ----- 0.820 -1.008 -0.039 RESID 66 (L): ----- -0.538 ----- 0.109 -2.092 -0.018 RESID 67 (D): -0.492 0.202 ----- 1.255 0.921 -0.546 RESID 68 (M): -1.364 -0.539 ----- -0.183 ----- 0.645 RESID 69 (A): 2.383 -0.121 ----- 0.628 -0.547 -0.246 RESID 70 (F): -1.077 -0.035 ----- 0.738 0.804 0.747 RESID 71 (A): -0.675 -0.429 ----- 0.016 1.867 0.795 RESID 72 (S): -3.661 -0.171 ----- 0.520 -0.573 0.973 RESID 73 (S): -0.165 -0.039 ----- 0.303 0.037 -0.582 RESID 74 (V): 1.901 -0.167 ----- 0.790 0.569 0.493 RESID 75 (A): -1.077 -0.114 ----- 0.365 -0.475 0.687 RESID 76 (Q): 0.227 0.871 ----- -0.740 ----- 1.485 RESID 77 (I): ----- -0.009 ----- -0.436 0.590 -1.005 RESID 78 (A): 1.683 -0.667 ----- 0.779 -0.271 0.803 RESID 79 (A): -5.031 0.229 ----- -1.058 1.109 -0.533 RESID 80 (S): 1.175 0.096 ----- 1.016 0.648 -0.520 RESID 81 (Q): -1.075 0.275 ----- -1.473 0.670 -0.256 RESID 82 (G): 1.560 ----- ----- 0.401 ----- -0.063 RESID 83 (G): 0.903 ----- ----- 0.846 ----- 0.304 RESID 84 (D): 0.736 0.041 ----- -0.438 0.895 -0.063 RESID 85 (L): 0.903 0.037 ----- -0.290 -0.014 0.306 RESID 86 (G): 5.010 ----- ----- 0.515 ----- 0.155 RESID 87 (V): 0.707 0.033 ----- -0.275 0.741 0.222 RESID 88 (T): -1.113 -0.043 ----- -0.989 0.339 0.519 RESID 89 (T): 0.371 0.302 ----- 0.191 ----- 0.103 RESID 90 (N): 1.143 -0.054 ----- 0.489 0.188 0.282 RESID 91 (A): -1.134 0.235 ----- 0.273 -0.146 -0.473 RESID 92 (I): -1.155 0.321 ----- -2.161 ----- -0.493 RESID 93 (A): -0.501 -0.012 ----- 0.346 0.078 -0.051 RESID 94 (D): 2.674 -0.003 ----- 0.584 -0.165 0.360 RESID 95 (A): 1.159 0.097 ----- 0.582 -0.204 0.383 RESID 96 (L): -0.922 -0.020 ----- -0.332 0.701 0.351 RESID 97 (T): 1.544 0.521 ----- 0.817 -0.113 -0.346 RESID 98 (S): -1.843 -0.011 ----- 0.681 0.039 -0.123 RESID 99 (A): -1.779 0.288 ----- 1.002 0.253 0.658 RESID 100 (F): -1.574 -0.004 ----- 1.894 0.662 0.429 RESID 101 (Y): 5.244 -0.400 ----- 2.942 0.085 1.505 RESID 102 (Q): -1.124 -0.311 ----- 0.439 0.198 0.307 RESID 103 (T): -0.266 -0.097 ----- -1.505 -0.565 -0.783 RESID 104 (T): -0.773 -0.096 ----- 0.084 -1.121 0.313 RESID 105 (G): -2.187 ----- ----- 0.339 ----- -0.304 RESID 106 (V): 0.735 -0.280 ----- 0.541 0.231 -0.385 RESID 107 (V): 7.915 -0.090 ----- 1.953 5.235 0.386 RESID 108 (N): ----- ----- ----- 0.681 -0.576 ----- RESID 109 (S): -0.699 -0.109 ----- -0.319 -1.270 -0.062 RESID 110 (R): 2.301 -0.032 ----- -0.082 -0.703 0.133 RESID 111 (F): 1.169 -0.179 ----- -0.900 -0.460 -0.198 RESID 112 (I): -2.371 -0.168 ----- 0.296 -0.040 -1.371 RESID 113 (S): 0.693 -0.124 ----- 0.158 -0.230 0.216 RESID 114 (E): 1.920 -0.107 ----- 0.947 -0.059 0.780 RESID 115 (I): -0.836 0.104 ----- -0.870 -1.130 0.200 RESID 116 (R): -0.045 -0.109 ----- 0.674 0.238 -0.133 RESID 117 (S): -0.041 -0.065 ----- -0.338 -0.140 0.267 RESID 118 (L): 1.375 -0.175 ----- 0.514 0.689 0.972 RESID 119 (I): -0.342 -0.479 ----- 1.019 0.464 -0.249 RESID 120 (G): -3.503 ----- ----- 0.666 ----- 0.045 RESID 121 (M): -1.712 -0.074 ----- 0.266 0.647 0.265 RESID 122 (F): 2.669 0.296 ----- -1.728 0.251 0.776 RESID 123 (A): 2.489 0.094 ----- -0.228 0.752 0.774 RESID 124 (Q): -1.216 0.121 ----- -1.012 0.499 0.141 RESID 125 (A): 0.296 0.242 ----- -1.339 0.904 0.149 RESID 126 (S): -1.732 0.265 ----- -1.984 0.969 0.292 RESID 127 (A): 1.499 0.127 ----- -1.172 0.827 0.165 RESID 128 (N): 1.777 0.180 ----- -1.376 0.814 0.198 RESID 129 (D): 2.706 0.106 ----- -1.811 0.135 0.434 RESID 130 (V): 4.336 -0.101 ----- -0.937 -0.131 0.305 RESID 131 (Y): 9.106 -0.140 ----- 1.713 -0.277 0.732 RESID 132 (A): 1.904 -0.643 ----- 0.983 0.404 -0.489 RESID 133 (S): -4.530 -0.205 ----- 0.912 -0.118 0.161 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 124 Average Difference: -0.465 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 133 Average Difference: 0.019 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 129 Average Difference: -0.155 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 110 Average Difference: -0.160 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 127 Average Difference: -0.142 +/- 0.494 ppm