For BMRB entry 17879: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 119.039 3.371 RESID 1 (M): HA 4.455 4.455 4.579 -0.124 RESID 1 (M): C 175.655 175.655 175.156 0.499 RESID 1 (M): CA 55.438 55.438 55.663 -0.225 RESID 1 (M): CB 33.126 33.126 33.185 -0.059 RESID 1 (M): H 8.425 8.425 8.362 0.063 RESID 2 (K): N 123.656 123.656 117.771 5.885 RESID 2 (K): HA 4.326 4.326 4.489 -0.163 RESID 2 (K): C 176.266 176.266 176.312 -0.046 RESID 2 (K): CA 56.348 56.348 55.556 0.792 RESID 2 (K): CB 33.219 33.219 33.926 -0.707 RESID 2 (K): H 8.512 8.512 8.562 -0.050 RESID 3 (S): N 118.350 118.350 115.905 2.445 RESID 3 (S): HA 4.631 4.631 4.572 0.059 RESID 3 (S): C 175.421 175.421 174.490 0.931 RESID 3 (S): CA 57.629 57.629 57.182 0.447 RESID 3 (S): CB 64.079 64.079 64.237 -0.158 RESID 3 (S): H 8.426 8.426 8.214 0.212 RESID 4 (T): N 127.775 127.775 116.270 11.505 RESID 4 (T): HA 4.482 4.482 4.448 0.034 RESID 4 (T): C 174.680 174.680 174.884 -0.204 RESID 4 (T): CA 62.001 62.001 62.874 -0.873 RESID 4 (T): CB 70.137 70.137 69.522 0.615 RESID 4 (T): H 9.971 9.971 8.384 1.587 RESID 5 (F): N 123.021 123.021 123.177 -0.156 RESID 5 (F): HA 4.125 4.125 4.366 -0.241 RESID 5 (F): C 177.064 177.064 175.876 1.188 RESID 5 (F): CA 63.041 63.041 60.468 2.572 RESID 5 (F): CB 40.828 40.828 39.116 1.712 RESID 5 (F): H 8.863 8.863 8.622 0.241 RESID 6 (K): N 114.006 114.006 116.398 -2.392 RESID 6 (K): HA 3.916 3.916 3.966 -0.050 RESID 6 (K): C 177.535 177.535 175.761 1.774 RESID 6 (K): CA 60.026 60.026 56.696 3.330 RESID 6 (K): CB 33.611 33.611 32.568 1.044 RESID 6 (K): H 8.661 8.661 7.954 0.707 RESID 7 (S): N 111.149 111.149 114.440 -3.291 RESID 7 (S): HA 4.275 4.275 4.264 0.011 RESID 7 (S): C 175.689 175.689 175.720 -0.031 RESID 7 (S): CA 60.007 60.007 59.789 0.218 RESID 7 (S): CB 63.759 63.759 63.821 -0.062 RESID 7 (S): H 7.552 7.552 7.658 -0.106 RESID 8 (E): N 122.296 122.296 120.957 1.339 RESID 8 (E): HA 3.818 3.818 3.956 -0.138 RESID 8 (E): C 176.068 176.068 176.848 -0.780 RESID 8 (E): CA 58.137 58.137 58.645 -0.508 RESID 8 (E): CB 30.965 30.965 29.892 1.073 RESID 8 (E): H 7.924 7.924 7.931 -0.007 RESID 9 (Y): N 115.131 115.131 112.825 2.306 RESID 9 (Y): HA 5.066 5.066 4.862 0.204 RESID 9 (Y): CA 53.958 53.958 53.802 0.156 RESID 9 (Y): CB 41.055 41.055 37.865 3.190 RESID 9 (Y): H 7.052 7.052 6.706 0.346 RESID 10 (P): HA 4.708 4.708 4.625 0.083 RESID 10 (P): C 177.384 177.384 177.322 0.062 RESID 10 (P): CA 62.279 62.279 62.091 0.188 RESID 10 (P): CB 33.087 33.087 32.850 0.237 RESID 11 (F): N 125.307 125.307 121.342 3.965 RESID 11 (F): HA 3.883 3.883 4.283 -0.400 RESID 11 (F): C 176.157 176.157 177.138 -0.981 RESID 11 (F): CA 63.156 63.156 62.029 1.127 RESID 11 (F): CB 39.935 39.935 39.235 0.700 RESID 11 (F): H 9.385 9.385 8.665 0.720 RESID 12 (E): N 115.356 115.356 118.125 -2.769 RESID 12 (E): HA 3.857 3.857 3.943 -0.086 RESID 12 (E): C 179.598 179.598 179.080 0.518 RESID 12 (E): CA 60.317 60.317 59.883 0.434 RESID 12 (E): CB 28.642 28.642 28.885 -0.243 RESID 12 (E): H 9.800 9.800 9.162 0.638 RESID 13 (K): N 118.194 118.194 118.932 -0.738 RESID 13 (K): HA 4.246 4.246 4.047 0.199 RESID 13 (K): C 178.804 178.804 178.868 -0.064 RESID 13 (K): CA 58.143 58.143 59.094 -0.951 RESID 13 (K): CB 32.770 32.770 32.410 0.360 RESID 13 (K): H 7.160 7.160 7.415 -0.255 RESID 14 (R): N 120.949 120.949 119.745 1.204 RESID 14 (R): HA 3.892 3.892 3.971 -0.079 RESID 14 (R): C 176.858 176.858 178.387 -1.529 RESID 14 (R): CA 61.520 61.520 59.533 1.987 RESID 14 (R): CB 32.840 32.840 29.936 2.904 RESID 14 (R): H 7.686 7.686 8.235 -0.549 RESID 15 (K): N 119.224 119.224 119.934 -0.710 RESID 15 (K): HA 4.449 4.449 4.330 0.119 RESID 15 (K): C 177.796 177.796 178.863 -1.067 RESID 15 (K): CA 57.366 57.366 59.255 -1.889 RESID 15 (K): CB 32.529 32.529 31.747 0.782 RESID 15 (K): H 8.667 8.667 7.731 0.936 RESID 16 (A): N 117.777 117.777 120.570 -2.793 RESID 16 (A): HA 4.164 4.164 4.177 -0.013 RESID 16 (A): C 180.641 180.641 179.558 1.083 RESID 16 (A): CA 54.627 54.627 54.655 -0.028 RESID 16 (A): CB 18.114 18.114 18.068 0.046 RESID 16 (A): H 7.305 7.305 7.777 -0.472 RESID 17 (E): N 119.934 119.934 119.544 0.390 RESID 17 (E): HA 4.695 4.695 4.161 0.534 RESID 17 (E): C 178.339 178.339 178.873 -0.534 RESID 17 (E): CA 58.173 58.173 58.873 -0.700 RESID 17 (E): CB 28.765 28.765 29.426 -0.661 RESID 17 (E): H 7.849 7.849 8.191 -0.342 RESID 18 (S): N 117.685 117.685 114.906 2.779 RESID 18 (S): HA 3.542 3.542 4.128 -0.586 RESID 18 (S): C 178.206 178.206 177.109 1.097 RESID 18 (S): CA 62.108 62.108 61.275 0.833 RESID 18 (S): CB 59.839 59.839 62.851 -3.012 RESID 18 (S): H 8.785 8.785 8.845 -0.060 RESID 19 (E): N 124.346 124.346 121.292 3.054 RESID 19 (E): HA 3.988 3.988 4.214 -0.226 RESID 19 (E): C 178.788 178.788 177.885 0.903 RESID 19 (E): CA 59.701 59.701 58.575 1.127 RESID 19 (E): CB 29.318 29.318 29.622 -0.304 RESID 19 (E): H 8.052 8.052 7.867 0.185 RESID 20 (R): N 122.089 122.089 117.836 4.253 RESID 20 (R): HA 4.093 4.093 4.403 -0.310 RESID 20 (R): C 179.458 179.458 178.946 0.512 RESID 20 (R): CA 59.500 59.500 57.550 1.950 RESID 20 (R): CB 30.412 30.412 31.301 -0.889 RESID 20 (R): H 7.958 7.958 7.787 0.171 RESID 21 (I): N 119.893 119.893 120.898 -1.005 RESID 21 (I): HA 3.623 3.623 3.887 -0.264 RESID 21 (I): C 176.842 176.842 176.810 0.032 RESID 21 (I): CA 65.145 65.145 64.391 0.754 RESID 21 (I): CB 38.195 38.195 37.786 0.409 RESID 21 (I): H 8.277 8.277 8.694 -0.417 RESID 22 (A): N 121.816 121.816 121.406 0.410 RESID 22 (A): HA 4.071 4.071 4.143 -0.072 RESID 22 (A): C 179.199 179.199 177.939 1.260 RESID 22 (A): CA 54.519 54.519 54.128 0.391 RESID 22 (A): CB 18.001 18.001 18.651 -0.650 RESID 22 (A): H 7.962 7.962 7.797 0.165 RESID 23 (D): N 114.866 114.866 116.380 -1.514 RESID 23 (D): HA 4.401 4.401 4.605 -0.204 RESID 23 (D): C 177.324 177.324 177.350 -0.026 RESID 23 (D): CA 56.248 56.248 54.602 1.646 RESID 23 (D): CB 42.193 42.193 41.618 0.575 RESID 23 (D): H 7.368 7.368 7.961 -0.593 RESID 24 (R): N 116.868 116.868 118.817 -1.949 RESID 24 (R): HA 3.922 3.922 4.131 -0.209 RESID 24 (R): C 176.266 176.266 176.384 -0.118 RESID 24 (R): CA 57.158 57.158 57.278 -0.120 RESID 24 (R): CB 31.477 31.477 32.480 -1.003 RESID 24 (R): H 7.815 7.815 7.362 0.453 RESID 25 (F): N 116.737 116.737 117.829 -1.092 RESID 25 (F): HA 5.084 5.084 4.959 0.125 RESID 25 (F): CA 54.304 54.304 55.161 -0.857 RESID 25 (F): CB 39.026 39.026 39.749 -0.723 RESID 25 (F): H 8.658 8.658 8.106 0.552 RESID 26 (P): HA 4.503 4.503 4.390 0.113 RESID 26 (P): C 177.538 177.538 176.950 0.588 RESID 26 (P): CA 64.394 64.394 64.118 0.276 RESID 26 (P): CB 31.961 31.961 32.100 -0.139 RESID 27 (N): N 114.596 114.596 117.203 -2.607 RESID 27 (N): HA 4.725 4.725 4.828 -0.103 RESID 27 (N): C 174.678 174.678 174.075 0.603 RESID 27 (N): CA 52.868 52.868 52.937 -0.069 RESID 27 (N): CB 38.331 38.331 37.945 0.386 RESID 27 (N): H 8.537 8.537 8.714 -0.177 RESID 28 (R): N 116.946 116.946 119.055 -2.109 RESID 28 (R): HA 4.769 4.769 4.508 0.261 RESID 28 (R): C 174.469 174.469 174.209 0.260 RESID 28 (R): CA 52.948 52.948 54.467 -1.519 RESID 28 (R): CB 32.941 32.941 33.539 -0.598 RESID 28 (R): H 7.580 7.580 7.218 0.361 RESID 29 (I): N 121.854 121.854 121.149 0.705 RESID 29 (I): HA 4.098 4.098 4.021 0.077 RESID 29 (I): CA 55.558 55.558 56.742 -1.184 RESID 29 (I): CB 38.805 38.805 39.514 -0.709 RESID 29 (I): H 9.262 9.262 8.703 0.559 RESID 30 (P): HA 4.856 4.856 4.586 0.270 RESID 30 (P): C 174.121 174.121 176.286 -2.165 RESID 30 (P): CA 61.705 61.705 62.370 -0.665 RESID 30 (P): CB 30.966 30.966 31.132 -0.166 RESID 31 (V): N 127.197 127.197 120.044 7.153 RESID 31 (V): HA 4.997 4.997 4.887 0.110 RESID 31 (V): C 174.181 174.181 173.571 0.610 RESID 31 (V): CA 60.620 60.620 59.640 0.980 RESID 31 (V): CB 35.645 35.645 35.968 -0.323 RESID 31 (V): H 9.096 9.096 9.138 -0.042 RESID 32 (I): N 127.157 127.157 120.609 6.548 RESID 32 (I): HA 4.917 4.917 4.521 0.396 RESID 32 (I): C 174.991 174.991 175.096 -0.105 RESID 32 (I): CA 56.589 56.589 59.726 -3.137 RESID 32 (I): CB 35.908 35.908 38.828 -2.920 RESID 32 (I): H 8.775 8.775 8.481 0.294 RESID 33 (C): N 129.280 129.280 127.312 1.968 RESID 33 (C): HA 5.559 5.559 4.452 1.107 RESID 33 (C): C 173.218 173.218 173.693 -0.475 RESID 33 (C): CA 57.121 57.121 59.440 -2.319 RESID 33 (C): CB 28.880 28.880 28.254 0.626 RESID 33 (C): H 9.738 9.738 8.957 0.781 RESID 34 (E): N 124.130 124.130 125.767 -1.637 RESID 34 (E): HA 4.977 4.977 4.695 0.282 RESID 34 (E): C 174.190 174.190 173.751 0.439 RESID 34 (E): CA 54.308 54.308 54.972 -0.664 RESID 34 (E): CB 35.281 35.281 33.850 1.431 RESID 34 (E): H 8.531 8.531 8.156 0.375 RESID 35 (K): N 123.562 123.562 122.204 1.358 RESID 35 (K): HA 3.056 3.056 4.392 -1.336 RESID 35 (K): C 177.452 177.452 175.896 1.556 RESID 35 (K): CA 56.374 56.374 53.644 2.730 RESID 35 (K): CB 32.750 32.750 34.221 -1.471 RESID 35 (K): H 8.949 8.949 8.591 0.358 RESID 36 (A): N 129.494 129.494 129.402 0.092 RESID 36 (A): HA 4.163 4.163 4.129 0.034 RESID 36 (A): C 178.375 178.375 177.530 0.845 RESID 36 (A): CA 52.702 52.702 52.895 -0.193 RESID 36 (A): CB 18.673 18.673 19.495 -0.822 RESID 36 (A): H 8.561 8.561 7.771 0.790 RESID 37 (E): N 125.115 125.115 121.720 3.395 RESID 37 (E): HA 3.959 3.959 4.083 -0.124 RESID 37 (E): C 177.516 177.516 177.233 0.283 RESID 37 (E): CA 59.302 59.302 58.321 0.981 RESID 37 (E): CB 30.154 30.154 29.469 0.685 RESID 37 (E): H 8.648 8.648 8.573 0.075 RESID 38 (K): N 115.020 115.020 119.584 -4.564 RESID 38 (K): HA 4.188 4.188 4.067 0.121 RESID 38 (K): C 176.244 176.244 177.493 -1.249 RESID 38 (K): CA 56.564 56.564 57.373 -0.809 RESID 38 (K): CB 31.484 31.484 32.206 -0.722 RESID 38 (K): H 8.494 8.494 8.066 0.428 RESID 39 (S): N 113.091 113.091 113.574 -0.483 RESID 39 (S): HA 4.535 4.535 4.329 0.206 RESID 39 (S): C 174.896 174.896 174.530 0.366 RESID 39 (S): CA 57.985 57.985 59.209 -1.224 RESID 39 (S): CB 65.000 65.000 63.567 1.433 RESID 39 (S): H 7.346 7.346 7.723 -0.377 RESID 40 (D): N 127.375 127.375 120.567 6.808 RESID 40 (D): HA 4.782 4.782 4.880 -0.098 RESID 40 (D): C 175.205 175.205 176.532 -1.327 RESID 40 (D): CA 53.549 53.549 54.012 -0.463 RESID 40 (D): CB 39.916 39.916 41.737 -1.821 RESID 40 (D): H 8.744 8.744 8.597 0.147 RESID 41 (I): N 122.943 122.943 119.634 3.309 RESID 41 (I): HA 4.661 4.661 4.569 0.092 RESID 41 (I): CA 59.133 59.133 58.876 0.257 RESID 41 (I): CB 40.534 40.534 38.434 2.100 RESID 41 (I): H 7.649 7.649 7.352 0.297 RESID 42 (P): HA 4.414 4.414 4.586 -0.172 RESID 42 (P): C 175.952 175.952 176.352 -0.400 RESID 42 (P): CA 63.829 63.829 62.479 1.350 RESID 42 (P): CB 32.895 32.895 32.382 0.513 RESID 43 (E): N 120.369 120.369 122.837 -2.468 RESID 43 (E): HA 4.298 4.298 4.254 0.044 RESID 43 (E): C 175.316 175.316 176.711 -1.395 RESID 43 (E): CA 56.400 56.400 56.233 0.167 RESID 43 (E): CB 31.282 31.282 30.670 0.612 RESID 43 (E): H 8.393 8.393 8.465 -0.072 RESID 44 (I): N 123.670 123.670 125.791 -2.121 RESID 44 (I): HA 4.419 4.419 4.145 0.274 RESID 44 (I): C 174.786 174.786 176.279 -1.493 RESID 44 (I): CA 61.027 61.027 61.770 -0.743 RESID 44 (I): CB 40.509 40.509 39.182 1.327 RESID 44 (I): H 8.067 8.067 8.265 -0.198 RESID 45 (D): N 123.340 123.340 121.679 1.661 RESID 45 (D): HA 4.412 4.412 4.586 -0.174 RESID 45 (D): C 175.494 175.494 175.828 -0.334 RESID 45 (D): CA 55.467 55.467 56.460 -0.993 RESID 45 (D): CB 40.320 40.320 41.171 -0.851 RESID 45 (D): H 8.468 8.468 8.811 -0.343 RESID 46 (K): N 121.295 121.295 115.604 5.691 RESID 46 (K): HA 4.428 4.428 4.646 -0.218 RESID 46 (K): CA 56.020 56.020 54.470 1.550 RESID 46 (K): CB 34.644 34.644 35.293 -0.649 RESID 46 (K): H 7.319 7.319 7.748 -0.429 RESID 47 (R): N 124.949 124.949 120.966 3.983 RESID 47 (R): HA 5.271 5.271 4.783 0.488 RESID 47 (R): C 173.546 173.546 175.402 -1.856 RESID 47 (R): CA 55.581 55.581 55.544 0.037 RESID 47 (R): CB 32.992 32.992 30.495 2.497 RESID 47 (R): H 8.558 8.558 8.355 0.203 RESID 48 (K): N 122.812 122.812 124.657 -1.845 RESID 48 (K): HA 5.030 5.030 4.141 0.889 RESID 48 (K): C 174.301 174.301 174.149 0.152 RESID 48 (K): CA 55.042 55.042 56.278 -1.236 RESID 48 (K): CB 34.065 34.065 33.562 0.503 RESID 48 (K): H 7.440 7.440 8.468 -1.028 RESID 49 (Y): N 124.842 124.842 125.094 -0.252 RESID 49 (Y): HA 4.721 4.721 4.729 -0.008 RESID 49 (Y): C 173.674 173.674 174.109 -0.435 RESID 49 (Y): CA 57.192 57.192 56.942 0.250 RESID 49 (Y): CB 43.123 43.123 42.032 1.091 RESID 49 (Y): H 9.590 9.590 9.007 0.583 RESID 50 (L): N 124.138 124.138 126.951 -2.813 RESID 50 (L): HA 4.753 4.753 4.793 -0.040 RESID 50 (L): C 176.050 176.050 175.726 0.324 RESID 50 (L): CA 53.158 53.158 53.833 -0.675 RESID 50 (L): CB 41.155 41.155 42.385 -1.230 RESID 50 (L): H 8.901 8.901 8.848 0.053 RESID 51 (V): N 123.181 123.181 119.205 3.976 RESID 51 (V): HA 3.948 3.948 4.546 -0.598 RESID 51 (V): CA 59.724 59.724 59.356 0.368 RESID 51 (V): CB 33.605 33.605 31.851 1.754 RESID 51 (V): H 8.513 8.513 7.979 0.534 RESID 52 (P): HA 4.305 4.305 4.376 -0.071 RESID 52 (P): C 176.607 176.607 176.028 0.579 RESID 52 (P): CA 63.950 63.950 61.995 1.955 RESID 52 (P): CB 32.163 32.163 32.413 -0.251 RESID 53 (A): N 123.771 123.771 119.703 4.068 RESID 53 (A): HA 3.720 3.720 4.213 -0.493 RESID 53 (A): C 176.409 176.409 176.788 -0.379 RESID 53 (A): CA 54.742 54.742 52.575 2.167 RESID 53 (A): CB 18.948 18.948 19.321 -0.373 RESID 53 (A): H 7.926 7.926 8.488 -0.562 RESID 54 (D): N 111.152 111.152 118.107 -6.955 RESID 54 (D): HA 4.621 4.621 4.635 -0.014 RESID 54 (D): C 175.823 175.823 176.398 -0.575 RESID 54 (D): CA 52.744 52.744 54.903 -2.159 RESID 54 (D): CB 39.861 39.861 42.018 -2.157 RESID 54 (D): H 8.106 8.106 8.099 0.007 RESID 55 (L): N 121.263 121.263 121.965 -0.702 RESID 55 (L): HA 4.351 4.351 4.326 0.025 RESID 55 (L): C 177.459 177.459 176.629 0.830 RESID 55 (L): CA 55.472 55.472 55.547 -0.075 RESID 55 (L): CB 43.593 43.593 43.249 0.344 RESID 55 (L): H 7.295 7.295 7.749 -0.454 RESID 56 (T): N 114.222 114.222 116.531 -2.309 RESID 56 (T): HA 5.233 5.233 4.613 0.620 RESID 56 (T): C 176.538 176.538 175.617 0.921 RESID 56 (T): CA 60.318 60.318 61.045 -0.727 RESID 56 (T): CB 71.303 71.303 70.671 0.632 RESID 56 (T): H 8.476 8.476 8.167 0.309 RESID 57 (V): N 122.331 122.331 120.448 1.883 RESID 57 (V): HA 3.738 3.738 3.980 -0.242 RESID 57 (V): C 178.743 178.743 177.867 0.876 RESID 57 (V): CA 66.797 66.797 65.901 0.896 RESID 57 (V): CB 31.801 31.801 31.930 -0.129 RESID 57 (V): H 8.806 8.806 8.006 0.800 RESID 58 (G): N 105.470 105.470 104.668 0.802 RESID 58 (G): C 176.924 176.924 175.720 1.204 RESID 58 (G): CA 47.317 47.317 46.602 0.715 RESID 58 (G): H 9.381 9.381 7.820 1.561 RESID 59 (Q): N 121.492 121.492 118.778 2.714 RESID 59 (Q): HA 4.166 4.166 4.407 -0.241 RESID 59 (Q): C 178.605 178.605 177.680 0.925 RESID 59 (Q): CA 58.764 58.764 57.339 1.425 RESID 59 (Q): CB 29.129 29.129 29.312 -0.183 RESID 59 (Q): H 8.027 8.027 7.674 0.353 RESID 60 (F): N 122.595 122.595 122.002 0.593 RESID 60 (F): HA 4.291 4.291 4.273 0.018 RESID 60 (F): C 176.690 176.690 177.269 -0.579 RESID 60 (F): CA 61.502 61.502 60.858 0.644 RESID 60 (F): CB 39.155 39.155 39.406 -0.251 RESID 60 (F): H 8.522 8.522 7.824 0.698 RESID 61 (V): N 118.720 118.720 118.997 -0.277 RESID 61 (V): HA 3.070 3.070 3.237 -0.167 RESID 61 (V): C 176.872 176.872 177.358 -0.486 RESID 61 (V): CA 67.040 67.040 66.745 0.295 RESID 61 (V): CB 31.119 31.119 31.280 -0.161 RESID 61 (V): H 8.705 8.705 8.010 0.695 RESID 62 (Y): N 118.462 118.462 119.429 -0.967 RESID 62 (Y): HA 3.987 3.987 4.001 -0.014 RESID 62 (Y): C 177.325 177.325 176.964 0.361 RESID 62 (Y): CA 61.685 61.685 60.568 1.117 RESID 62 (Y): CB 37.906 37.906 37.710 0.196 RESID 62 (Y): H 7.373 7.373 7.998 -0.625 RESID 63 (V): N 119.137 119.137 117.164 1.973 RESID 63 (V): HA 3.342 3.342 2.958 0.384 RESID 63 (V): C 178.326 178.326 177.708 0.618 RESID 63 (V): CA 66.615 66.615 65.445 1.170 RESID 63 (V): CB 31.157 31.157 31.195 -0.038 RESID 63 (V): H 7.376 7.376 7.939 -0.563 RESID 64 (I): N 118.858 118.858 119.692 -0.834 RESID 64 (I): HA 3.279 3.279 3.712 -0.433 RESID 64 (I): C 177.653 177.653 178.098 -0.445 RESID 64 (I): CA 63.682 63.682 60.888 2.794 RESID 64 (I): CB 36.150 36.150 35.891 0.259 RESID 64 (I): H 7.366 7.366 7.634 -0.268 RESID 65 (R): N 118.729 118.729 118.736 -0.007 RESID 65 (R): HA 3.397 3.397 3.983 -0.586 RESID 65 (R): C 178.284 178.284 177.760 0.524 RESID 65 (R): CA 60.078 60.078 58.163 1.915 RESID 65 (R): CB 30.022 30.022 29.827 0.195 RESID 65 (R): H 8.463 8.463 8.293 0.170 RESID 66 (K): N 116.643 116.643 118.283 -1.640 RESID 66 (K): HA 3.951 3.951 4.095 -0.144 RESID 66 (K): C 178.989 178.989 178.186 0.803 RESID 66 (K): CA 58.347 58.347 58.481 -0.134 RESID 66 (K): CB 31.938 31.938 32.285 -0.347 RESID 66 (K): H 7.536 7.536 7.159 0.377 RESID 67 (R): N 119.051 119.051 119.686 -0.635 RESID 67 (R): HA 4.104 4.104 4.065 0.039 RESID 67 (R): C 178.122 178.122 178.570 -0.448 RESID 67 (R): CA 58.182 58.182 58.617 -0.435 RESID 67 (R): CB 30.273 30.273 30.326 -0.053 RESID 67 (R): H 7.783 7.783 7.512 0.271 RESID 68 (I): N 112.456 112.456 113.222 -0.766 RESID 68 (I): HA 4.223 4.223 4.034 0.189 RESID 68 (I): C 174.568 174.568 175.508 -0.940 RESID 68 (I): CA 61.502 61.502 61.564 -0.062 RESID 68 (I): CB 38.643 38.643 37.889 0.754 RESID 68 (I): H 7.675 7.675 7.188 0.487 RESID 69 (M): N 118.509 118.509 112.634 5.875 RESID 69 (M): HA 3.982 3.982 4.147 -0.165 RESID 69 (M): C 175.482 175.482 175.005 0.477 RESID 69 (M): CA 55.811 55.811 55.721 0.090 RESID 69 (M): CB 29.392 29.392 30.236 -0.844 RESID 69 (M): H 7.805 7.805 7.590 0.215 RESID 70 (L): N 121.952 121.952 120.986 0.966 RESID 70 (L): HA 4.603 4.603 4.301 0.302 RESID 70 (L): CA 52.560 52.560 54.620 -2.060 RESID 70 (L): CB 44.045 44.045 41.724 2.321 RESID 70 (L): H 7.493 7.493 8.055 -0.562 RESID 71 (P): HA 4.678 4.678 4.818 -0.140 RESID 71 (P): CA 62.124 62.124 61.027 1.097 RESID 71 (P): CB 31.307 31.307 31.115 0.192 RESID 72 (P): HA 4.123 4.123 4.381 -0.258 RESID 72 (P): C 177.052 177.052 176.671 0.381 RESID 72 (P): CA 64.924 64.924 64.316 0.608 RESID 72 (P): CB 32.049 32.049 32.033 0.016 RESID 73 (E): N 115.091 115.091 115.909 -0.818 RESID 73 (E): HA 4.181 4.181 4.342 -0.161 RESID 73 (E): C 176.459 176.459 176.641 -0.182 RESID 73 (E): CA 57.774 57.774 56.217 1.557 RESID 73 (E): CB 28.321 28.321 29.270 -0.949 RESID 73 (E): H 9.065 9.065 8.507 0.558 RESID 74 (K): N 121.755 121.755 120.250 1.505 RESID 74 (K): HA 4.520 4.520 4.531 -0.011 RESID 74 (K): C 174.789 174.789 174.773 0.016 RESID 74 (K): CA 54.789 54.789 55.300 -0.511 RESID 74 (K): CB 32.882 32.882 34.916 -2.034 RESID 74 (K): H 7.797 7.797 7.530 0.267 RESID 75 (A): N 127.848 127.848 121.886 5.962 RESID 75 (A): HA 4.072 4.072 4.671 -0.599 RESID 75 (A): C 175.710 175.710 175.469 0.241 RESID 75 (A): CA 52.226 52.226 50.941 1.284 RESID 75 (A): CB 20.956 20.956 21.504 -0.548 RESID 75 (A): H 8.410 8.410 8.387 0.023 RESID 76 (I): N 114.298 114.298 120.941 -6.643 RESID 76 (I): HA 4.593 4.593 4.473 0.120 RESID 76 (I): C 172.379 172.379 173.391 -1.012 RESID 76 (I): CA 59.699 59.699 61.495 -1.796 RESID 76 (I): CB 41.218 41.218 40.604 0.614 RESID 76 (I): H 7.193 7.193 7.926 -0.733 RESID 77 (F): N 124.094 124.094 126.286 -2.192 RESID 77 (F): HA 4.556 4.556 4.938 -0.382 RESID 77 (F): C 174.359 174.359 174.956 -0.597 RESID 77 (F): CA 56.596 56.596 56.143 0.453 RESID 77 (F): CB 42.370 42.370 42.002 0.368 RESID 77 (F): H 8.931 8.931 9.267 -0.336 RESID 78 (I): N 117.724 117.724 120.427 -2.703 RESID 78 (I): HA 5.233 5.233 4.762 0.471 RESID 78 (I): C 173.334 173.334 175.348 -2.014 RESID 78 (I): CA 58.130 58.130 60.986 -2.856 RESID 78 (I): CB 39.360 39.360 39.053 0.307 RESID 78 (I): H 8.025 8.025 8.742 -0.717 RESID 79 (F): N 121.084 121.084 122.125 -1.041 RESID 79 (F): HA 5.365 5.365 5.028 0.337 RESID 79 (F): C 176.270 176.270 174.194 2.076 RESID 79 (F): CA 55.948 55.948 57.300 -1.351 RESID 79 (F): CB 42.763 42.763 43.081 -0.318 RESID 79 (F): H 9.210 9.210 8.947 0.263 RESID 80 (V): N 117.974 117.974 122.817 -4.843 RESID 80 (V): HA 4.520 4.520 4.486 0.034 RESID 80 (V): C 175.699 175.699 175.537 0.162 RESID 80 (V): CA 60.484 60.484 61.482 -0.998 RESID 80 (V): CB 34.263 34.263 32.697 1.566 RESID 80 (V): H 8.832 8.832 9.113 -0.281 RESID 81 (N): N 127.615 127.615 125.386 2.229 RESID 81 (N): HA 4.339 4.339 4.421 -0.082 RESID 81 (N): C 174.036 174.036 174.531 -0.495 RESID 81 (N): CA 55.231 55.231 54.088 1.143 RESID 81 (N): CB 37.408 37.408 37.850 -0.442 RESID 81 (N): H 9.689 9.689 9.248 0.441 RESID 82 (D): N 112.699 112.699 114.714 -2.015 RESID 82 (D): HA 4.135 4.135 4.333 -0.198 RESID 82 (D): C 174.560 174.560 174.724 -0.164 RESID 82 (D): CA 55.638 55.638 55.706 -0.068 RESID 82 (D): CB 39.564 39.564 40.329 -0.765 RESID 82 (D): H 8.772 8.772 8.484 0.288 RESID 83 (T): N 112.567 112.567 113.731 -1.164 RESID 83 (T): HA 4.715 4.715 4.698 0.017 RESID 83 (T): C 172.200 172.200 172.995 -0.795 RESID 83 (T): CA 60.868 60.868 61.379 -0.511 RESID 83 (T): CB 72.206 72.206 71.033 1.173 RESID 83 (T): H 8.080 8.080 7.306 0.774 RESID 84 (L): N 125.810 125.810 129.131 -3.321 RESID 84 (L): HA 5.127 5.127 4.729 0.398 RESID 84 (L): CA 51.927 51.927 51.806 0.121 RESID 84 (L): CB 42.779 42.779 43.190 -0.411 RESID 84 (L): H 8.520 8.520 8.655 -0.135 RESID 85 (P): HA 4.835 4.835 4.762 0.073 RESID 85 (P): CA 60.910 60.910 61.298 -0.388 RESID 85 (P): CB 30.852 30.852 31.125 -0.273 RESID 86 (P): HA 4.577 4.577 4.569 0.008 RESID 86 (P): C 177.830 177.830 176.550 1.280 RESID 86 (P): CA 62.424 62.424 62.660 -0.236 RESID 86 (P): CB 31.910 31.910 32.153 -0.243 RESID 87 (T): N 114.642 114.642 108.191 6.451 RESID 87 (T): HA 3.802 3.802 4.379 -0.577 RESID 87 (T): C 175.702 175.702 175.448 0.254 RESID 87 (T): CA 65.079 65.079 64.249 0.830 RESID 87 (T): CB 68.818 68.818 69.068 -0.250 RESID 87 (T): H 8.291 8.291 7.959 0.332 RESID 88 (A): N 119.706 119.706 123.114 -3.408 RESID 88 (A): HA 4.420 4.420 4.299 0.121 RESID 88 (A): C 177.690 177.690 178.228 -0.538 RESID 88 (A): CA 52.118 52.118 52.432 -0.314 RESID 88 (A): CB 19.334 19.334 17.542 1.792 RESID 88 (A): H 8.031 8.031 8.127 -0.096 RESID 89 (A): N 120.388 120.388 122.294 -1.906 RESID 89 (A): HA 4.179 4.179 4.266 -0.087 RESID 89 (A): C 176.520 176.520 176.594 -0.074 RESID 89 (A): CA 52.454 52.454 51.070 1.384 RESID 89 (A): CB 19.301 19.301 17.051 2.250 RESID 89 (A): H 7.465 7.465 8.096 -0.631 RESID 90 (L): N 119.307 119.307 121.760 -2.453 RESID 90 (L): HA 4.490 4.490 3.978 0.512 RESID 90 (L): C 179.555 179.555 178.160 1.395 RESID 90 (L): CA 54.578 54.578 56.229 -1.651 RESID 90 (L): CB 42.689 42.689 41.951 0.738 RESID 90 (L): H 8.458 8.458 8.421 0.037 RESID 91 (M): N 121.586 121.586 124.430 -2.844 RESID 91 (M): HA 4.231 4.231 4.006 0.225 RESID 91 (M): C 178.860 178.860 178.596 0.264 RESID 91 (M): CA 56.938 56.938 57.907 -0.969 RESID 91 (M): CB 29.372 29.372 31.134 -1.762 RESID 91 (M): H 9.203 9.203 8.550 0.653 RESID 92 (S): N 112.826 112.826 115.160 -2.334 RESID 92 (S): HA 3.978 3.978 4.131 -0.153 RESID 92 (S): C 176.318 176.318 175.941 0.377 RESID 92 (S): CA 60.871 60.871 61.017 -0.146 RESID 92 (S): CB 61.575 61.575 62.894 -1.319 RESID 92 (S): H 8.717 8.717 8.494 0.223 RESID 93 (A): N 126.735 126.735 122.982 3.753 RESID 93 (A): HA 4.357 4.357 4.250 0.107 RESID 93 (A): C 180.789 180.789 178.631 2.158 RESID 93 (A): CA 54.841 54.841 54.046 0.795 RESID 93 (A): CB 18.603 18.603 18.771 -0.168 RESID 93 (A): H 7.058 7.058 7.829 -0.771 RESID 94 (I): N 118.720 118.720 118.617 0.103 RESID 94 (I): HA 4.063 4.063 3.897 0.166 RESID 94 (I): C 178.326 178.326 177.239 1.087 RESID 94 (I): CA 62.755 62.755 62.976 -0.221 RESID 94 (I): CB 36.410 36.410 38.186 -1.776 RESID 94 (I): H 7.872 7.872 7.610 0.262 RESID 95 (Y): N 120.697 120.697 119.253 1.444 RESID 95 (Y): HA 4.007 4.007 4.250 -0.243 RESID 95 (Y): C 176.022 176.022 176.439 -0.417 RESID 95 (Y): CA 62.187 62.187 59.967 2.220 RESID 95 (Y): CB 39.093 39.093 38.587 0.506 RESID 95 (Y): H 8.841 8.841 8.307 0.534 RESID 96 (Q): N 114.982 114.982 117.680 -2.698 RESID 96 (Q): HA 3.778 3.778 4.348 -0.570 RESID 96 (Q): C 177.250 177.250 176.286 0.964 RESID 96 (Q): CA 58.719 58.719 56.739 1.980 RESID 96 (Q): CB 28.286 28.286 29.215 -0.929 RESID 96 (Q): H 7.757 7.757 8.034 -0.277 RESID 97 (E): N 114.340 114.340 117.485 -3.145 RESID 97 (E): HA 4.099 4.099 4.375 -0.276 RESID 97 (E): C 178.140 178.140 177.160 0.980 RESID 97 (E): CA 57.886 57.886 56.862 1.024 RESID 97 (E): CB 31.589 31.589 30.688 0.901 RESID 97 (E): H 7.117 7.117 7.839 -0.722 RESID 98 (H): N 113.377 113.377 117.809 -4.432 RESID 98 (H): HA 4.829 4.829 4.760 0.069 RESID 98 (H): C 175.856 175.856 174.194 1.662 RESID 98 (H): CA 56.738 56.738 54.415 2.323 RESID 98 (H): CB 32.930 32.930 30.759 2.171 RESID 98 (H): H 8.247 8.247 7.998 0.249 RESID 99 (K): N 120.905 120.905 118.604 2.301 RESID 99 (K): HA 3.994 3.994 4.040 -0.046 RESID 99 (K): C 174.832 174.832 175.392 -0.560 RESID 99 (K): CA 57.693 57.693 55.979 1.714 RESID 99 (K): CB 31.703 31.703 32.632 -0.929 RESID 99 (K): H 8.065 8.065 7.598 0.467 RESID 100 (D): N 124.188 124.188 120.392 3.796 RESID 100 (D): HA 4.765 4.765 4.827 -0.062 RESID 100 (D): C 177.692 177.692 176.964 0.728 RESID 100 (D): CA 54.030 54.030 52.639 1.391 RESID 100 (D): CB 43.429 43.429 43.904 -0.475 RESID 100 (D): H 9.027 9.027 8.207 0.820 RESID 101 (K): N 125.898 125.898 120.302 5.596 RESID 101 (K): HA 4.239 4.239 4.125 0.114 RESID 101 (K): C 178.053 178.053 177.278 0.775 RESID 101 (K): CA 59.482 59.482 59.584 -0.102 RESID 101 (K): CB 32.821 32.821 32.559 0.262 RESID 101 (K): H 8.678 8.678 8.928 -0.250 RESID 102 (D): N 119.326 119.326 114.875 4.451 RESID 102 (D): HA 4.127 4.127 4.236 -0.109 RESID 102 (D): C 176.833 176.833 177.240 -0.407 RESID 102 (D): CA 54.666 54.666 55.187 -0.521 RESID 102 (D): CB 39.848 39.848 40.573 -0.725 RESID 102 (D): H 10.276 10.276 8.610 1.666 RESID 103 (G): N 106.059 106.059 106.274 -0.215 RESID 103 (G): C 174.655 174.655 174.267 0.388 RESID 103 (G): CA 45.319 45.319 45.263 0.056 RESID 103 (G): H 8.173 8.173 8.312 -0.139 RESID 104 (F): N 121.781 121.781 121.239 0.542 RESID 104 (F): HA 4.682 4.682 4.550 0.132 RESID 104 (F): C 174.830 174.830 176.045 -1.215 RESID 104 (F): CA 59.377 59.377 59.227 0.150 RESID 104 (F): CB 39.938 39.938 39.659 0.279 RESID 104 (F): H 9.600 9.600 8.102 1.498 RESID 105 (L): N 119.929 119.929 121.102 -1.173 RESID 105 (L): HA 4.897 4.897 4.352 0.545 RESID 105 (L): C 173.947 173.947 176.336 -2.389 RESID 105 (L): CA 53.463 53.463 54.380 -0.916 RESID 105 (L): CB 45.066 45.066 43.250 1.816 RESID 105 (L): H 8.376 8.376 8.508 -0.132 RESID 106 (Y): N 127.637 127.637 120.119 7.518 RESID 106 (Y): HA 4.992 4.992 4.828 0.164 RESID 106 (Y): C 176.099 176.099 174.685 1.414 RESID 106 (Y): CA 58.893 58.893 57.386 1.507 RESID 106 (Y): CB 38.140 38.140 39.356 -1.216 RESID 106 (Y): H 9.124 9.124 8.674 0.450 RESID 107 (V): N 121.630 121.630 121.797 -0.167 RESID 107 (V): HA 5.135 5.135 4.364 0.771 RESID 107 (V): C 175.722 175.722 174.467 1.255 RESID 107 (V): CA 59.587 59.587 60.487 -0.900 RESID 107 (V): CB 34.787 34.787 34.055 0.732 RESID 107 (V): H 9.560 9.560 8.177 1.383 RESID 108 (T): N 119.845 119.845 116.875 2.970 RESID 108 (T): HA 6.155 6.155 5.320 0.835 RESID 108 (T): C 174.158 174.158 173.169 0.989 RESID 108 (T): CA 59.869 59.869 61.547 -1.678 RESID 108 (T): CB 72.268 72.268 70.953 1.315 RESID 108 (T): H 9.061 9.061 7.935 1.126 RESID 109 (Y): N 119.706 119.706 123.352 -3.646 RESID 109 (Y): HA 6.332 6.332 5.885 0.447 RESID 109 (Y): C 173.366 173.366 173.637 -0.271 RESID 109 (Y): CA 54.655 54.655 54.776 -0.121 RESID 109 (Y): CB 42.250 42.250 41.428 0.821 RESID 109 (Y): H 8.461 8.461 9.355 -0.894 RESID 110 (S): N 112.907 112.907 116.740 -3.833 RESID 110 (S): HA 4.745 4.745 4.949 -0.204 RESID 110 (S): C 173.692 173.692 175.379 -1.687 RESID 110 (S): CA 56.044 56.044 56.124 -0.080 RESID 110 (S): CB 66.177 66.177 65.785 0.392 RESID 110 (S): H 9.089 9.089 9.216 -0.127 RESID 111 (G): N 111.054 111.054 111.958 -0.904 RESID 111 (G): C 173.331 173.331 173.805 -0.474 RESID 111 (G): CA 45.341 45.341 45.853 -0.512 RESID 111 (G): H 8.443 8.443 8.612 -0.169 RESID 112 (E): N 118.801 118.801 120.142 -1.341 RESID 112 (E): HA 4.660 4.660 4.457 0.203 RESID 112 (E): C 174.538 174.538 175.461 -0.923 RESID 112 (E): CA 55.642 55.642 55.393 0.249 RESID 112 (E): CB 32.930 32.930 30.721 2.209 RESID 112 (E): H 8.413 8.413 7.479 0.934 RESID 113 (N): N 118.152 118.152 123.259 -5.107 RESID 113 (N): HA 4.187 4.187 4.832 -0.645 RESID 113 (N): C 175.011 175.011 174.440 0.571 RESID 113 (N): CA 51.910 51.910 52.293 -0.383 RESID 113 (N): CB 36.865 36.865 37.164 -0.299 RESID 113 (N): H 8.207 8.207 8.425 -0.218 RESID 114 (T): N 112.887 112.887 115.714 -2.827 RESID 114 (T): HA 4.190 4.190 4.580 -0.390 RESID 114 (T): C 173.575 173.575 173.458 0.117 RESID 114 (T): CA 61.149 61.149 61.157 -0.008 RESID 114 (T): CB 69.859 69.859 70.435 -0.576 RESID 114 (T): H 7.411 7.411 7.325 0.086 RESID 115 (F): N 121.474 121.474 118.992 2.482 RESID 115 (F): HA 4.451 4.451 4.583 -0.132 RESID 115 (F): C 175.078 175.078 175.123 -0.045 RESID 115 (F): CA 57.681 57.681 55.514 2.167 RESID 115 (F): CB 39.569 39.569 39.385 0.184 RESID 115 (F): H 8.021 8.021 7.727 0.294 N HA C CA CB H RESID 2 (K): 5.885 -0.163 -0.046 0.792 -0.707 -0.050 RESID 3 (S): 2.445 0.059 0.931 0.447 -0.158 0.212 RESID 4 (T): 11.505 0.034 -0.204 -0.873 0.615 1.587 RESID 5 (F): -0.156 -0.241 1.188 2.572 1.712 0.241 RESID 6 (K): -2.392 -0.050 1.774 3.330 1.044 0.707 RESID 7 (S): -3.291 0.011 -0.031 0.218 -0.062 -0.106 RESID 8 (E): 1.339 -0.138 -0.780 -0.508 1.073 -0.007 RESID 9 (Y): 2.306 0.204 ----- 0.156 3.190 0.346 RESID 10 (P): ----- 0.083 0.062 0.188 0.237 ----- RESID 11 (F): 3.965 -0.400 -0.981 1.127 0.700 0.720 RESID 12 (E): -2.769 -0.086 0.518 0.434 -0.243 0.638 RESID 13 (K): -0.738 0.199 -0.064 -0.951 0.360 -0.255 RESID 14 (R): 1.204 -0.079 -1.529 1.987 2.904 -0.549 RESID 15 (K): -0.710 0.119 -1.067 -1.889 0.782 0.936 RESID 16 (A): -2.793 -0.013 1.083 -0.028 0.046 -0.472 RESID 17 (E): 0.390 0.534 -0.534 -0.700 -0.661 -0.342 RESID 18 (S): 2.779 -0.586 1.097 0.833 -3.012 -0.060 RESID 19 (E): 3.054 -0.226 0.903 1.127 -0.304 0.185 RESID 20 (R): 4.253 -0.310 0.512 1.950 -0.889 0.171 RESID 21 (I): -1.005 -0.264 0.032 0.754 0.409 -0.417 RESID 22 (A): 0.410 -0.072 1.260 0.391 -0.650 0.165 RESID 23 (D): -1.514 -0.204 -0.026 1.646 0.575 -0.593 RESID 24 (R): -1.949 -0.209 -0.118 -0.120 -1.003 0.453 RESID 25 (F): -1.092 0.125 ----- -0.857 -0.723 0.552 RESID 26 (P): ----- 0.113 0.588 0.276 -0.139 ----- RESID 27 (N): -2.607 -0.103 0.603 -0.069 0.386 -0.177 RESID 28 (R): -2.109 0.261 0.260 -1.519 -0.598 0.361 RESID 29 (I): 0.705 0.077 ----- -1.184 -0.709 0.559 RESID 30 (P): ----- 0.270 -2.165 -0.665 -0.166 ----- RESID 31 (V): 7.153 0.110 0.610 0.980 -0.323 -0.042 RESID 32 (I): 6.548 0.396 -0.105 -3.137 -2.920 0.294 RESID 33 (C): 1.968 1.107 -0.475 -2.319 0.626 0.781 RESID 34 (E): -1.637 0.282 0.439 -0.664 1.431 0.375 RESID 35 (K): 1.358 -1.336 1.556 2.730 -1.471 0.358 RESID 36 (A): 0.092 0.034 0.845 -0.193 -0.822 0.790 RESID 37 (E): 3.395 -0.124 0.283 0.981 0.685 0.075 RESID 38 (K): -4.564 0.121 -1.249 -0.809 -0.722 0.428 RESID 39 (S): -0.483 0.206 0.366 -1.224 1.433 -0.377 RESID 40 (D): 6.808 -0.098 -1.327 -0.463 -1.821 0.147 RESID 41 (I): 3.309 0.092 ----- 0.257 2.100 0.297 RESID 42 (P): ----- -0.172 -0.400 1.350 0.513 ----- RESID 43 (E): -2.468 0.044 -1.395 0.167 0.612 -0.072 RESID 44 (I): -2.121 0.274 -1.493 -0.743 1.327 -0.198 RESID 45 (D): 1.661 -0.174 -0.334 -0.993 -0.851 -0.343 RESID 46 (K): 5.691 -0.218 ----- 1.550 -0.649 -0.429 RESID 47 (R): 3.983 0.488 -1.856 0.037 2.497 0.203 RESID 48 (K): -1.845 0.889 0.152 -1.236 0.503 -1.028 RESID 49 (Y): -0.252 -0.008 -0.435 0.250 1.091 0.583 RESID 50 (L): -2.813 -0.040 0.324 -0.675 -1.230 0.053 RESID 51 (V): 3.976 -0.598 ----- 0.368 1.754 0.534 RESID 52 (P): ----- -0.071 0.579 1.955 -0.251 ----- RESID 53 (A): 4.068 -0.493 -0.379 2.167 -0.373 -0.562 RESID 54 (D): -6.955 -0.014 -0.575 -2.159 -2.157 0.007 RESID 55 (L): -0.702 0.025 0.830 -0.075 0.344 -0.454 RESID 56 (T): -2.309 0.620 0.921 -0.727 0.632 0.309 RESID 57 (V): 1.883 -0.242 0.876 0.896 -0.129 0.800 RESID 58 (G): 0.802 ----- 1.204 0.715 ----- 1.561 RESID 59 (Q): 2.714 -0.241 0.925 1.425 -0.183 0.353 RESID 60 (F): 0.593 0.018 -0.579 0.644 -0.251 0.698 RESID 61 (V): -0.277 -0.167 -0.486 0.295 -0.161 0.695 RESID 62 (Y): -0.967 -0.014 0.361 1.117 0.196 -0.625 RESID 63 (V): 1.973 0.384 0.618 1.170 -0.038 -0.563 RESID 64 (I): -0.834 -0.433 -0.445 2.794 0.259 -0.268 RESID 65 (R): -0.007 -0.586 0.524 1.915 0.195 0.170 RESID 66 (K): -1.640 -0.144 0.803 -0.134 -0.347 0.377 RESID 67 (R): -0.635 0.039 -0.448 -0.435 -0.053 0.271 RESID 68 (I): -0.766 0.189 -0.940 -0.062 0.754 0.487 RESID 69 (M): 5.875 -0.165 0.477 0.090 -0.844 0.215 RESID 70 (L): 0.966 0.302 ----- -2.060 2.321 -0.562 RESID 71 (P): ----- -0.140 ----- 1.097 0.192 ----- RESID 72 (P): ----- -0.258 0.381 0.608 0.016 ----- RESID 73 (E): -0.818 -0.161 -0.182 1.557 -0.949 0.558 RESID 74 (K): 1.505 -0.011 0.016 -0.511 -2.034 0.267 RESID 75 (A): 5.962 -0.599 0.241 1.284 -0.548 0.023 RESID 76 (I): -6.643 0.120 -1.012 -1.796 0.614 -0.733 RESID 77 (F): -2.192 -0.382 -0.597 0.453 0.368 -0.336 RESID 78 (I): -2.703 0.471 -2.014 -2.856 0.307 -0.717 RESID 79 (F): -1.041 0.337 2.076 -1.351 -0.318 0.263 RESID 80 (V): -4.843 0.034 0.162 -0.998 1.566 -0.281 RESID 81 (N): 2.229 -0.082 -0.495 1.143 -0.442 0.441 RESID 82 (D): -2.015 -0.198 -0.164 -0.068 -0.765 0.288 RESID 83 (T): -1.164 0.017 -0.795 -0.511 1.173 0.774 RESID 84 (L): -3.321 0.398 ----- 0.121 -0.411 -0.135 RESID 85 (P): ----- 0.073 ----- -0.388 -0.273 ----- RESID 86 (P): ----- 0.008 1.280 -0.236 -0.243 ----- RESID 87 (T): 6.451 -0.577 0.254 0.830 -0.250 0.332 RESID 88 (A): -3.408 0.121 -0.538 -0.314 1.792 -0.096 RESID 89 (A): -1.906 -0.087 -0.074 1.384 2.250 -0.631 RESID 90 (L): -2.453 0.512 1.395 -1.651 0.738 0.037 RESID 91 (M): -2.844 0.225 0.264 -0.969 -1.762 0.653 RESID 92 (S): -2.334 -0.153 0.377 -0.146 -1.319 0.223 RESID 93 (A): 3.753 0.107 2.158 0.795 -0.168 -0.771 RESID 94 (I): 0.103 0.166 1.087 -0.221 -1.776 0.262 RESID 95 (Y): 1.444 -0.243 -0.417 2.220 0.506 0.534 RESID 96 (Q): -2.698 -0.570 0.964 1.980 -0.929 -0.277 RESID 97 (E): -3.145 -0.276 0.980 1.024 0.901 -0.722 RESID 98 (H): -4.432 0.069 1.662 2.323 2.171 0.249 RESID 99 (K): 2.301 -0.046 -0.560 1.714 -0.929 0.467 RESID 100 (D): 3.796 -0.062 0.728 1.391 -0.475 0.820 RESID 101 (K): 5.596 0.114 0.775 -0.102 0.262 -0.250 RESID 102 (D): 4.451 -0.109 -0.407 -0.521 -0.725 1.666 RESID 103 (G): -0.215 ----- 0.388 0.056 ----- -0.139 RESID 104 (F): 0.542 0.132 -1.215 0.150 0.279 1.498 RESID 105 (L): -1.173 0.545 -2.389 -0.916 1.816 -0.132 RESID 106 (Y): 7.518 0.164 1.414 1.507 -1.216 0.450 RESID 107 (V): -0.167 0.771 1.255 -0.900 0.732 1.383 RESID 108 (T): 2.970 0.835 0.989 -1.678 1.315 1.126 RESID 109 (Y): -3.646 0.447 -0.271 -0.121 0.821 -0.894 RESID 110 (S): -3.833 -0.204 -1.687 -0.080 0.392 -0.127 RESID 111 (G): -0.904 ----- -0.474 -0.512 ----- -0.169 RESID 112 (E): -1.341 0.203 -0.923 0.249 2.209 0.934 RESID 113 (N): -5.107 -0.645 0.571 -0.383 -0.299 -0.218 RESID 114 (T): -2.827 -0.390 0.117 -0.008 -0.576 0.086 RESID 115 (F): 2.482 -0.132 -0.045 2.167 0.184 0.294 DATA CS_STAT_INFO N RMS: 3.343 ppm Count: 106 Average Difference: -0.358 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 118 Average Difference: -0.011 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 105 Average Difference: -0.084 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 115 Average Difference: -0.184 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 112 Average Difference: -0.106 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 106 Average Difference: -0.162 +/- 0.548 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.458 1.952 RESID 1 (M): HA 4.455 4.455 4.688 -0.233 RESID 1 (M): C 175.655 175.655 175.777 -0.122 RESID 1 (M): CA 55.438 55.438 54.619 0.819 RESID 1 (M): CB 33.126 33.126 34.445 -1.319 RESID 1 (M): H 8.425 8.425 8.121 0.304 RESID 2 (K): N 123.656 123.656 118.613 5.043 RESID 2 (K): HA 4.326 4.326 4.495 -0.169 RESID 2 (K): C 176.266 176.266 175.363 0.903 RESID 2 (K): CA 56.348 56.348 56.715 -0.367 RESID 2 (K): CB 33.219 33.219 34.607 -1.388 RESID 2 (K): H 8.512 8.512 8.412 0.100 RESID 3 (S): N 118.350 118.350 115.254 3.096 RESID 3 (S): HA 4.631 4.631 4.828 -0.197 RESID 3 (S): C 175.421 175.421 173.466 1.955 RESID 3 (S): CA 57.629 57.629 56.836 0.793 RESID 3 (S): CB 64.079 64.079 65.717 -1.638 RESID 3 (S): H 8.426 8.426 7.933 0.493 RESID 4 (T): N 127.775 127.775 115.016 12.759 RESID 4 (T): HA 4.482 4.482 4.416 0.066 RESID 4 (T): C 174.680 174.680 174.993 -0.313 RESID 4 (T): CA 62.001 62.001 62.961 -0.959 RESID 4 (T): CB 70.137 70.137 69.770 0.367 RESID 4 (T): H 9.971 9.971 8.450 1.521 RESID 5 (F): N 123.021 123.021 122.154 0.867 RESID 5 (F): HA 4.125 4.125 4.263 -0.138 RESID 5 (F): C 177.064 177.064 175.748 1.316 RESID 5 (F): CA 63.041 63.041 60.605 2.436 RESID 5 (F): CB 40.828 40.828 39.088 1.740 RESID 5 (F): H 8.863 8.863 8.420 0.443 RESID 6 (K): N 114.006 114.006 116.254 -2.248 RESID 6 (K): HA 3.916 3.916 3.492 0.424 RESID 6 (K): C 177.535 177.535 176.298 1.237 RESID 6 (K): CA 60.026 60.026 56.654 3.372 RESID 6 (K): CB 33.611 33.611 32.508 1.103 RESID 6 (K): H 8.661 8.661 8.067 0.594 RESID 7 (S): N 111.149 111.149 112.718 -1.569 RESID 7 (S): HA 4.275 4.275 4.279 -0.004 RESID 7 (S): C 175.689 175.689 175.277 0.412 RESID 7 (S): CA 60.007 60.007 59.433 0.574 RESID 7 (S): CB 63.759 63.759 62.839 0.920 RESID 7 (S): H 7.552 7.552 7.829 -0.277 RESID 8 (E): N 122.296 122.296 121.535 0.761 RESID 8 (E): HA 3.818 3.818 4.210 -0.392 RESID 8 (E): C 176.068 176.068 175.924 0.144 RESID 8 (E): CA 58.137 58.137 57.116 1.021 RESID 8 (E): CB 30.965 30.965 30.257 0.708 RESID 8 (E): H 7.924 7.924 7.642 0.282 RESID 9 (Y): N 115.131 115.131 117.400 -2.269 RESID 9 (Y): HA 5.066 5.066 4.999 0.067 RESID 9 (Y): CA 53.958 53.958 53.707 0.251 RESID 9 (Y): CB 41.055 41.055 37.353 3.702 RESID 9 (Y): H 7.052 7.052 7.159 -0.107 RESID 10 (P): HA 4.708 4.708 4.555 0.153 RESID 10 (P): C 177.384 177.384 177.599 -0.215 RESID 10 (P): CA 62.279 62.279 61.725 0.554 RESID 10 (P): CB 33.087 33.087 32.669 0.418 RESID 11 (F): N 125.307 125.307 121.857 3.450 RESID 11 (F): HA 3.883 3.883 4.225 -0.342 RESID 11 (F): C 176.157 176.157 176.705 -0.548 RESID 11 (F): CA 63.156 63.156 61.797 1.359 RESID 11 (F): CB 39.935 39.935 39.174 0.761 RESID 11 (F): H 9.385 9.385 8.793 0.592 RESID 12 (E): N 115.356 115.356 117.719 -2.363 RESID 12 (E): HA 3.857 3.857 4.105 -0.248 RESID 12 (E): C 179.598 179.598 178.766 0.832 RESID 12 (E): CA 60.317 60.317 59.280 1.037 RESID 12 (E): CB 28.642 28.642 28.823 -0.181 RESID 12 (E): H 9.800 9.800 9.044 0.756 RESID 13 (K): N 118.194 118.194 118.010 0.184 RESID 13 (K): HA 4.246 4.246 4.280 -0.034 RESID 13 (K): C 178.804 178.804 177.125 1.679 RESID 13 (K): CA 58.143 58.143 56.865 1.278 RESID 13 (K): CB 32.770 32.770 32.691 0.079 RESID 13 (K): H 7.160 7.160 8.035 -0.875 RESID 14 (R): N 120.949 120.949 120.203 0.746 RESID 14 (R): HA 3.892 3.892 4.432 -0.540 RESID 14 (R): C 176.858 176.858 177.586 -0.728 RESID 14 (R): CA 61.520 61.520 58.505 3.014 RESID 14 (R): CB 32.840 32.840 31.340 1.500 RESID 14 (R): H 7.686 7.686 8.079 -0.393 RESID 15 (K): N 119.224 119.224 119.538 -0.314 RESID 15 (K): HA 4.449 4.449 4.404 0.045 RESID 15 (K): C 177.796 177.796 177.828 -0.032 RESID 15 (K): CA 57.366 57.366 58.897 -1.531 RESID 15 (K): CB 32.529 32.529 31.942 0.587 RESID 15 (K): H 8.667 8.667 8.153 0.514 RESID 16 (A): N 117.777 117.777 121.116 -3.339 RESID 16 (A): HA 4.164 4.164 4.262 -0.098 RESID 16 (A): C 180.641 180.641 178.692 1.949 RESID 16 (A): CA 54.627 54.627 54.091 0.536 RESID 16 (A): CB 18.114 18.114 18.350 -0.236 RESID 16 (A): H 7.305 7.305 7.506 -0.201 RESID 17 (E): N 119.934 119.934 119.257 0.677 RESID 17 (E): HA 4.695 4.695 4.100 0.595 RESID 17 (E): C 178.339 178.339 178.611 -0.272 RESID 17 (E): CA 58.173 58.173 59.101 -0.928 RESID 17 (E): CB 28.765 28.765 29.775 -1.010 RESID 17 (E): H 7.849 7.849 8.281 -0.432 RESID 18 (S): N 117.685 117.685 115.329 2.356 RESID 18 (S): HA 3.542 3.542 4.254 -0.712 RESID 18 (S): C 178.206 178.206 176.778 1.428 RESID 18 (S): CA 62.108 62.108 60.912 1.196 RESID 18 (S): CB 59.839 59.839 62.765 -2.926 RESID 18 (S): H 8.785 8.785 8.389 0.396 RESID 19 (E): N 124.346 124.346 121.084 3.262 RESID 19 (E): HA 3.988 3.988 4.204 -0.216 RESID 19 (E): C 178.788 178.788 177.382 1.406 RESID 19 (E): CA 59.701 59.701 58.674 1.027 RESID 19 (E): CB 29.318 29.318 29.590 -0.272 RESID 19 (E): H 8.052 8.052 8.167 -0.115 RESID 20 (R): N 122.089 122.089 117.199 4.890 RESID 20 (R): HA 4.093 4.093 4.386 -0.293 RESID 20 (R): C 179.458 179.458 178.682 0.776 RESID 20 (R): CA 59.500 59.500 57.720 1.780 RESID 20 (R): CB 30.412 30.412 30.814 -0.403 RESID 20 (R): H 7.958 7.958 7.648 0.310 RESID 21 (I): N 119.893 119.893 121.675 -1.782 RESID 21 (I): HA 3.623 3.623 3.689 -0.066 RESID 21 (I): C 176.842 176.842 176.783 0.059 RESID 21 (I): CA 65.145 65.145 64.139 1.006 RESID 21 (I): CB 38.195 38.195 37.711 0.484 RESID 21 (I): H 8.277 8.277 8.145 0.132 RESID 22 (A): N 121.816 121.816 121.119 0.697 RESID 22 (A): HA 4.071 4.071 4.095 -0.024 RESID 22 (A): C 179.199 179.199 177.644 1.555 RESID 22 (A): CA 54.519 54.519 54.121 0.398 RESID 22 (A): CB 18.001 18.001 18.575 -0.574 RESID 22 (A): H 7.962 7.962 7.723 0.239 RESID 23 (D): N 114.866 114.866 116.116 -1.250 RESID 23 (D): HA 4.401 4.401 4.538 -0.137 RESID 23 (D): C 177.324 177.324 177.225 0.099 RESID 23 (D): CA 56.248 56.248 54.782 1.466 RESID 23 (D): CB 42.193 42.193 42.064 0.129 RESID 23 (D): H 7.368 7.368 7.719 -0.351 RESID 24 (R): N 116.868 116.868 119.078 -2.210 RESID 24 (R): HA 3.922 3.922 4.109 -0.187 RESID 24 (R): C 176.266 176.266 176.704 -0.438 RESID 24 (R): CA 57.158 57.158 56.659 0.499 RESID 24 (R): CB 31.477 31.477 31.541 -0.064 RESID 24 (R): H 7.815 7.815 7.398 0.417 RESID 25 (F): N 116.737 116.737 117.415 -0.678 RESID 25 (F): HA 5.084 5.084 4.990 0.094 RESID 25 (F): CA 54.304 54.304 54.480 -0.176 RESID 25 (F): CB 39.026 39.026 38.402 0.624 RESID 25 (F): H 8.658 8.658 7.695 0.963 RESID 26 (P): HA 4.503 4.503 4.352 0.151 RESID 26 (P): C 177.538 177.538 176.599 0.939 RESID 26 (P): CA 64.394 64.394 64.064 0.330 RESID 26 (P): CB 31.961 31.961 32.143 -0.182 RESID 27 (N): N 114.596 114.596 117.324 -2.728 RESID 27 (N): HA 4.725 4.725 4.785 -0.060 RESID 27 (N): C 174.678 174.678 174.603 0.075 RESID 27 (N): CA 52.868 52.868 52.444 0.424 RESID 27 (N): CB 38.331 38.331 37.732 0.599 RESID 27 (N): H 8.537 8.537 8.815 -0.278 RESID 28 (R): N 116.946 116.946 119.294 -2.348 RESID 28 (R): HA 4.769 4.769 4.566 0.203 RESID 28 (R): C 174.469 174.469 174.224 0.245 RESID 28 (R): CA 52.948 52.948 54.146 -1.198 RESID 28 (R): CB 32.941 32.941 33.438 -0.497 RESID 28 (R): H 7.580 7.580 7.383 0.197 RESID 29 (I): N 121.854 121.854 120.655 1.199 RESID 29 (I): HA 4.098 4.098 4.045 0.053 RESID 29 (I): CA 55.558 55.558 56.822 -1.264 RESID 29 (I): CB 38.805 38.805 39.666 -0.861 RESID 29 (I): H 9.262 9.262 8.615 0.647 RESID 30 (P): HA 4.856 4.856 4.527 0.329 RESID 30 (P): C 174.121 174.121 176.247 -2.126 RESID 30 (P): CA 61.705 61.705 62.356 -0.651 RESID 30 (P): CB 30.966 30.966 30.838 0.128 RESID 31 (V): N 127.197 127.197 119.087 8.110 RESID 31 (V): HA 4.997 4.997 4.963 0.034 RESID 31 (V): C 174.181 174.181 174.040 0.141 RESID 31 (V): CA 60.620 60.620 58.870 1.750 RESID 31 (V): CB 35.645 35.645 36.313 -0.668 RESID 31 (V): H 9.096 9.096 9.093 0.003 RESID 32 (I): N 127.157 127.157 119.760 7.397 RESID 32 (I): HA 4.917 4.917 4.711 0.206 RESID 32 (I): C 174.991 174.991 175.216 -0.225 RESID 32 (I): CA 56.589 56.589 59.790 -3.201 RESID 32 (I): CB 35.908 35.908 39.604 -3.696 RESID 32 (I): H 8.775 8.775 7.996 0.779 RESID 33 (C): N 129.280 129.280 127.889 1.391 RESID 33 (C): HA 5.559 5.559 4.864 0.695 RESID 33 (C): C 173.218 173.218 173.787 -0.569 RESID 33 (C): CA 57.121 57.121 58.289 -1.169 RESID 33 (C): CB 28.880 28.880 29.147 -0.267 RESID 33 (C): H 9.738 9.738 9.319 0.419 RESID 34 (E): N 124.130 124.130 125.450 -1.320 RESID 34 (E): HA 4.977 4.977 4.865 0.112 RESID 34 (E): C 174.190 174.190 174.044 0.146 RESID 34 (E): CA 54.308 54.308 54.939 -0.631 RESID 34 (E): CB 35.281 35.281 34.372 0.909 RESID 34 (E): H 8.531 8.531 8.452 0.079 RESID 35 (K): N 123.562 123.562 124.050 -0.488 RESID 35 (K): HA 3.056 3.056 3.456 -0.400 RESID 35 (K): C 177.452 177.452 175.902 1.550 RESID 35 (K): CA 56.374 56.374 54.828 1.546 RESID 35 (K): CB 32.750 32.750 32.618 0.132 RESID 35 (K): H 8.949 8.949 8.679 0.270 RESID 36 (A): N 129.494 129.494 129.640 -0.146 RESID 36 (A): HA 4.163 4.163 4.408 -0.245 RESID 36 (A): C 178.375 178.375 178.098 0.277 RESID 36 (A): CA 52.702 52.702 51.103 1.599 RESID 36 (A): CB 18.673 18.673 19.264 -0.591 RESID 36 (A): H 8.561 8.561 7.925 0.636 RESID 37 (E): N 125.115 125.115 125.508 -0.393 RESID 37 (E): HA 3.959 3.959 3.831 0.128 RESID 37 (E): C 177.516 177.516 177.663 -0.147 RESID 37 (E): CA 59.302 59.302 59.455 -0.153 RESID 37 (E): CB 30.154 30.154 29.099 1.055 RESID 37 (E): H 8.648 8.648 8.711 -0.063 RESID 38 (K): N 115.020 115.020 119.812 -4.792 RESID 38 (K): HA 4.188 4.188 3.988 0.200 RESID 38 (K): C 176.244 176.244 177.402 -1.158 RESID 38 (K): CA 56.564 56.564 58.452 -1.888 RESID 38 (K): CB 31.484 31.484 31.831 -0.347 RESID 38 (K): H 8.494 8.494 7.921 0.573 RESID 39 (S): N 113.091 113.091 113.945 -0.854 RESID 39 (S): HA 4.535 4.535 4.267 0.268 RESID 39 (S): C 174.896 174.896 173.579 1.317 RESID 39 (S): CA 57.985 57.985 58.766 -0.781 RESID 39 (S): CB 65.000 65.000 63.907 1.093 RESID 39 (S): H 7.346 7.346 7.975 -0.629 RESID 40 (D): N 127.375 127.375 119.938 7.437 RESID 40 (D): HA 4.782 4.782 4.815 -0.033 RESID 40 (D): C 175.205 175.205 175.225 -0.020 RESID 40 (D): CA 53.549 53.549 53.138 0.411 RESID 40 (D): CB 39.916 39.916 40.553 -0.637 RESID 40 (D): H 8.744 8.744 8.623 0.121 RESID 41 (I): N 122.943 122.943 117.546 5.397 RESID 41 (I): HA 4.661 4.661 4.647 0.014 RESID 41 (I): CA 59.133 59.133 58.182 0.951 RESID 41 (I): CB 40.534 40.534 38.775 1.759 RESID 41 (I): H 7.649 7.649 7.604 0.045 RESID 42 (P): HA 4.414 4.414 4.594 -0.180 RESID 42 (P): C 175.952 175.952 176.443 -0.491 RESID 42 (P): CA 63.829 63.829 62.568 1.261 RESID 42 (P): CB 32.895 32.895 32.213 0.682 RESID 43 (E): N 120.369 120.369 123.340 -2.971 RESID 43 (E): HA 4.298 4.298 4.214 0.084 RESID 43 (E): C 175.316 175.316 176.727 -1.411 RESID 43 (E): CA 56.400 56.400 56.735 -0.335 RESID 43 (E): CB 31.282 31.282 30.542 0.740 RESID 43 (E): H 8.393 8.393 8.515 -0.122 RESID 44 (I): N 123.670 123.670 123.644 0.026 RESID 44 (I): HA 4.419 4.419 4.271 0.148 RESID 44 (I): C 174.786 174.786 176.319 -1.533 RESID 44 (I): CA 61.027 61.027 60.587 0.440 RESID 44 (I): CB 40.509 40.509 39.954 0.555 RESID 44 (I): H 8.067 8.067 8.105 -0.038 RESID 45 (D): N 123.340 123.340 122.954 0.386 RESID 45 (D): HA 4.412 4.412 4.467 -0.055 RESID 45 (D): C 175.494 175.494 176.031 -0.537 RESID 45 (D): CA 55.467 55.467 56.314 -0.847 RESID 45 (D): CB 40.320 40.320 40.838 -0.518 RESID 45 (D): H 8.468 8.468 8.935 -0.467 RESID 46 (K): N 121.295 121.295 116.324 4.971 RESID 46 (K): HA 4.428 4.428 5.106 -0.678 RESID 46 (K): CA 56.020 56.020 54.004 2.016 RESID 46 (K): CB 34.644 34.644 35.588 -0.944 RESID 46 (K): H 7.319 7.319 7.565 -0.246 RESID 47 (R): N 124.949 124.949 119.663 5.286 RESID 47 (R): HA 5.271 5.271 4.986 0.285 RESID 47 (R): C 173.546 173.546 175.124 -1.578 RESID 47 (R): CA 55.581 55.581 55.407 0.173 RESID 47 (R): CB 32.992 32.992 30.659 2.333 RESID 47 (R): H 8.558 8.558 8.372 0.186 RESID 48 (K): N 122.812 122.812 123.832 -1.020 RESID 48 (K): HA 5.030 5.030 4.391 0.639 RESID 48 (K): C 174.301 174.301 174.005 0.296 RESID 48 (K): CA 55.042 55.042 56.321 -1.279 RESID 48 (K): CB 34.065 34.065 33.658 0.406 RESID 48 (K): H 7.440 7.440 8.177 -0.737 RESID 49 (Y): N 124.842 124.842 125.165 -0.323 RESID 49 (Y): HA 4.721 4.721 4.705 0.016 RESID 49 (Y): C 173.674 173.674 174.027 -0.353 RESID 49 (Y): CA 57.192 57.192 57.176 0.016 RESID 49 (Y): CB 43.123 43.123 42.514 0.609 RESID 49 (Y): H 9.590 9.590 9.012 0.578 RESID 50 (L): N 124.138 124.138 126.269 -2.131 RESID 50 (L): HA 4.753 4.753 4.819 -0.066 RESID 50 (L): C 176.050 176.050 175.455 0.595 RESID 50 (L): CA 53.158 53.158 53.669 -0.511 RESID 50 (L): CB 41.155 41.155 42.880 -1.725 RESID 50 (L): H 8.901 8.901 8.767 0.134 RESID 51 (V): N 123.181 123.181 118.462 4.719 RESID 51 (V): HA 3.948 3.948 4.496 -0.548 RESID 51 (V): CA 59.724 59.724 59.115 0.609 RESID 51 (V): CB 33.605 33.605 31.959 1.646 RESID 51 (V): H 8.513 8.513 7.889 0.624 RESID 52 (P): HA 4.305 4.305 4.381 -0.076 RESID 52 (P): C 176.607 176.607 175.953 0.654 RESID 52 (P): CA 63.950 63.950 61.795 2.155 RESID 52 (P): CB 32.163 32.163 32.691 -0.528 RESID 53 (A): N 123.771 123.771 119.613 4.158 RESID 53 (A): HA 3.720 3.720 4.241 -0.521 RESID 53 (A): C 176.409 176.409 176.964 -0.555 RESID 53 (A): CA 54.742 54.742 52.640 2.102 RESID 53 (A): CB 18.948 18.948 19.115 -0.167 RESID 53 (A): H 7.926 7.926 8.241 -0.315 RESID 54 (D): N 111.152 111.152 117.825 -6.673 RESID 54 (D): HA 4.621 4.621 4.649 -0.028 RESID 54 (D): C 175.823 175.823 176.278 -0.455 RESID 54 (D): CA 52.744 52.744 54.814 -2.070 RESID 54 (D): CB 39.861 39.861 41.932 -2.071 RESID 54 (D): H 8.106 8.106 8.066 0.040 RESID 55 (L): N 121.263 121.263 122.038 -0.775 RESID 55 (L): HA 4.351 4.351 4.239 0.112 RESID 55 (L): C 177.459 177.459 176.596 0.863 RESID 55 (L): CA 55.472 55.472 55.578 -0.106 RESID 55 (L): CB 43.593 43.593 43.000 0.593 RESID 55 (L): H 7.295 7.295 7.830 -0.535 RESID 56 (T): N 114.222 114.222 115.320 -1.098 RESID 56 (T): HA 5.233 5.233 4.499 0.734 RESID 56 (T): C 176.538 176.538 175.699 0.839 RESID 56 (T): CA 60.318 60.318 60.413 -0.095 RESID 56 (T): CB 71.303 71.303 71.105 0.198 RESID 56 (T): H 8.476 8.476 7.760 0.716 RESID 57 (V): N 122.331 122.331 119.905 2.426 RESID 57 (V): HA 3.738 3.738 3.889 -0.151 RESID 57 (V): C 178.743 178.743 177.474 1.269 RESID 57 (V): CA 66.797 66.797 66.374 0.423 RESID 57 (V): CB 31.801 31.801 31.610 0.191 RESID 57 (V): H 8.806 8.806 8.284 0.522 RESID 58 (G): N 105.470 105.470 104.435 1.035 RESID 58 (G): C 176.924 176.924 175.097 1.827 RESID 58 (G): CA 47.317 47.317 46.395 0.922 RESID 58 (G): H 9.381 9.381 7.742 1.639 RESID 59 (Q): N 121.492 121.492 118.175 3.317 RESID 59 (Q): HA 4.166 4.166 4.485 -0.319 RESID 59 (Q): C 178.605 178.605 177.556 1.049 RESID 59 (Q): CA 58.764 58.764 57.370 1.394 RESID 59 (Q): CB 29.129 29.129 29.543 -0.413 RESID 59 (Q): H 8.027 8.027 7.602 0.425 RESID 60 (F): N 122.595 122.595 122.240 0.355 RESID 60 (F): HA 4.291 4.291 4.340 -0.049 RESID 60 (F): C 176.690 176.690 176.830 -0.140 RESID 60 (F): CA 61.502 61.502 60.232 1.270 RESID 60 (F): CB 39.155 39.155 39.353 -0.198 RESID 60 (F): H 8.522 8.522 7.975 0.547 RESID 61 (V): N 118.720 118.720 118.201 0.519 RESID 61 (V): HA 3.070 3.070 3.223 -0.153 RESID 61 (V): C 176.872 176.872 177.184 -0.312 RESID 61 (V): CA 67.040 67.040 66.755 0.284 RESID 61 (V): CB 31.119 31.119 31.170 -0.051 RESID 61 (V): H 8.705 8.705 7.886 0.819 RESID 62 (Y): N 118.462 118.462 119.756 -1.294 RESID 62 (Y): HA 3.987 3.987 4.011 -0.024 RESID 62 (Y): C 177.325 177.325 177.002 0.323 RESID 62 (Y): CA 61.685 61.685 61.163 0.522 RESID 62 (Y): CB 37.906 37.906 37.602 0.304 RESID 62 (Y): H 7.373 7.373 7.887 -0.514 RESID 63 (V): N 119.137 119.137 118.497 0.640 RESID 63 (V): HA 3.342 3.342 2.696 0.646 RESID 63 (V): C 178.326 178.326 178.096 0.230 RESID 63 (V): CA 66.615 66.615 65.346 1.269 RESID 63 (V): CB 31.157 31.157 31.113 0.043 RESID 63 (V): H 7.376 7.376 7.209 0.167 RESID 64 (I): N 118.858 118.858 119.724 -0.866 RESID 64 (I): HA 3.279 3.279 3.574 -0.295 RESID 64 (I): C 177.653 177.653 178.264 -0.611 RESID 64 (I): CA 63.682 63.682 62.180 1.502 RESID 64 (I): CB 36.150 36.150 35.952 0.198 RESID 64 (I): H 7.366 7.366 7.422 -0.056 RESID 65 (R): N 118.729 118.729 120.068 -1.339 RESID 65 (R): HA 3.397 3.397 3.786 -0.389 RESID 65 (R): C 178.284 178.284 178.627 -0.343 RESID 65 (R): CA 60.078 60.078 59.246 0.832 RESID 65 (R): CB 30.022 30.022 29.817 0.205 RESID 65 (R): H 8.463 8.463 8.346 0.117 RESID 66 (K): N 116.643 116.643 118.339 -1.696 RESID 66 (K): HA 3.951 3.951 4.061 -0.110 RESID 66 (K): C 178.989 178.989 179.538 -0.549 RESID 66 (K): CA 58.347 58.347 58.701 -0.354 RESID 66 (K): CB 31.938 31.938 31.609 0.329 RESID 66 (K): H 7.536 7.536 8.031 -0.495 RESID 67 (R): N 119.051 119.051 118.917 0.134 RESID 67 (R): HA 4.104 4.104 4.064 0.040 RESID 67 (R): C 178.122 178.122 177.858 0.264 RESID 67 (R): CA 58.182 58.182 58.595 -0.413 RESID 67 (R): CB 30.273 30.273 30.420 -0.147 RESID 67 (R): H 7.783 7.783 8.097 -0.314 RESID 68 (I): N 112.456 112.456 110.774 1.682 RESID 68 (I): HA 4.223 4.223 4.404 -0.181 RESID 68 (I): C 174.568 174.568 175.351 -0.783 RESID 68 (I): CA 61.502 61.502 59.928 1.574 RESID 68 (I): CB 38.643 38.643 38.580 0.063 RESID 68 (I): H 7.675 7.675 7.648 0.027 RESID 69 (M): N 118.509 118.509 115.466 3.043 RESID 69 (M): HA 3.982 3.982 3.984 -0.002 RESID 69 (M): C 175.482 175.482 175.196 0.286 RESID 69 (M): CA 55.811 55.811 56.059 -0.248 RESID 69 (M): CB 29.392 29.392 29.393 -0.001 RESID 69 (M): H 7.805 7.805 7.609 0.196 RESID 70 (L): N 121.952 121.952 122.750 -0.798 RESID 70 (L): HA 4.603 4.603 4.268 0.335 RESID 70 (L): CA 52.560 52.560 54.542 -1.982 RESID 70 (L): CB 44.045 44.045 41.757 2.288 RESID 70 (L): H 7.493 7.493 7.736 -0.243 RESID 71 (P): HA 4.678 4.678 4.802 -0.124 RESID 71 (P): CA 62.124 62.124 61.135 0.990 RESID 71 (P): CB 31.307 31.307 31.176 0.131 RESID 72 (P): HA 4.123 4.123 4.380 -0.257 RESID 72 (P): C 177.052 177.052 176.591 0.461 RESID 72 (P): CA 64.924 64.924 64.231 0.693 RESID 72 (P): CB 32.049 32.049 32.102 -0.053 RESID 73 (E): N 115.091 115.091 115.935 -0.844 RESID 73 (E): HA 4.181 4.181 4.345 -0.164 RESID 73 (E): C 176.459 176.459 176.472 -0.013 RESID 73 (E): CA 57.774 57.774 56.210 1.564 RESID 73 (E): CB 28.321 28.321 29.224 -0.903 RESID 73 (E): H 9.065 9.065 8.509 0.556 RESID 74 (K): N 121.755 121.755 119.930 1.825 RESID 74 (K): HA 4.520 4.520 4.569 -0.049 RESID 74 (K): C 174.789 174.789 174.632 0.157 RESID 74 (K): CA 54.789 54.789 55.177 -0.388 RESID 74 (K): CB 32.882 32.882 35.339 -2.457 RESID 74 (K): H 7.797 7.797 7.487 0.310 RESID 75 (A): N 127.848 127.848 121.444 6.404 RESID 75 (A): HA 4.072 4.072 4.573 -0.501 RESID 75 (A): C 175.710 175.710 175.165 0.545 RESID 75 (A): CA 52.226 52.226 51.095 1.131 RESID 75 (A): CB 20.956 20.956 21.398 -0.442 RESID 75 (A): H 8.410 8.410 8.304 0.106 RESID 76 (I): N 114.298 114.298 119.504 -5.206 RESID 76 (I): HA 4.593 4.593 4.273 0.320 RESID 76 (I): C 172.379 172.379 173.336 -0.957 RESID 76 (I): CA 59.699 59.699 61.726 -2.027 RESID 76 (I): CB 41.218 41.218 40.482 0.736 RESID 76 (I): H 7.193 7.193 7.877 -0.684 RESID 77 (F): N 124.094 124.094 126.690 -2.596 RESID 77 (F): HA 4.556 4.556 4.812 -0.256 RESID 77 (F): C 174.359 174.359 175.056 -0.697 RESID 77 (F): CA 56.596 56.596 56.283 0.313 RESID 77 (F): CB 42.370 42.370 41.884 0.486 RESID 77 (F): H 8.931 8.931 8.352 0.579 RESID 78 (I): N 117.724 117.724 122.166 -4.442 RESID 78 (I): HA 5.233 5.233 4.924 0.309 RESID 78 (I): C 173.334 173.334 175.043 -1.709 RESID 78 (I): CA 58.130 58.130 60.467 -2.337 RESID 78 (I): CB 39.360 39.360 38.152 1.208 RESID 78 (I): H 8.025 8.025 8.831 -0.806 RESID 79 (F): N 121.084 121.084 126.838 -5.754 RESID 79 (F): HA 5.365 5.365 5.138 0.227 RESID 79 (F): C 176.270 176.270 174.795 1.475 RESID 79 (F): CA 55.948 55.948 56.459 -0.510 RESID 79 (F): CB 42.763 42.763 42.292 0.471 RESID 79 (F): H 9.210 9.210 9.067 0.143 RESID 80 (V): N 117.974 117.974 123.416 -5.442 RESID 80 (V): HA 4.520 4.520 4.456 0.064 RESID 80 (V): C 175.699 175.699 175.419 0.280 RESID 80 (V): CA 60.484 60.484 61.480 -0.996 RESID 80 (V): CB 34.263 34.263 32.749 1.514 RESID 80 (V): H 8.832 8.832 9.119 -0.287 RESID 81 (N): N 127.615 127.615 125.613 2.002 RESID 81 (N): HA 4.339 4.339 4.421 -0.082 RESID 81 (N): C 174.036 174.036 174.188 -0.152 RESID 81 (N): CA 55.231 55.231 54.215 1.016 RESID 81 (N): CB 37.408 37.408 37.657 -0.249 RESID 81 (N): H 9.689 9.689 9.251 0.438 RESID 82 (D): N 112.699 112.699 111.779 0.920 RESID 82 (D): HA 4.135 4.135 4.258 -0.123 RESID 82 (D): C 174.560 174.560 175.164 -0.604 RESID 82 (D): CA 55.638 55.638 55.205 0.433 RESID 82 (D): CB 39.564 39.564 39.006 0.558 RESID 82 (D): H 8.772 8.772 8.584 0.188 RESID 83 (T): N 112.567 112.567 114.156 -1.589 RESID 83 (T): HA 4.715 4.715 4.666 0.049 RESID 83 (T): C 172.200 172.200 173.005 -0.805 RESID 83 (T): CA 60.868 60.868 61.163 -0.294 RESID 83 (T): CB 72.206 72.206 71.528 0.678 RESID 83 (T): H 8.080 8.080 7.443 0.637 RESID 84 (L): N 125.810 125.810 129.196 -3.386 RESID 84 (L): HA 5.127 5.127 5.065 0.062 RESID 84 (L): CA 51.927 51.927 51.921 0.006 RESID 84 (L): CB 42.779 42.779 43.032 -0.253 RESID 84 (L): H 8.520 8.520 8.623 -0.103 RESID 85 (P): HA 4.835 4.835 4.769 0.066 RESID 85 (P): CA 60.910 60.910 61.171 -0.261 RESID 85 (P): CB 30.852 30.852 31.145 -0.293 RESID 86 (P): HA 4.577 4.577 4.557 0.020 RESID 86 (P): C 177.830 177.830 177.246 0.584 RESID 86 (P): CA 62.424 62.424 62.340 0.084 RESID 86 (P): CB 31.910 31.910 32.185 -0.276 RESID 87 (T): N 114.642 114.642 109.740 4.902 RESID 87 (T): HA 3.802 3.802 4.224 -0.422 RESID 87 (T): C 175.702 175.702 175.728 -0.026 RESID 87 (T): CA 65.079 65.079 64.701 0.378 RESID 87 (T): CB 68.818 68.818 68.575 0.243 RESID 87 (T): H 8.291 8.291 8.144 0.147 RESID 88 (A): N 119.706 119.706 122.531 -2.825 RESID 88 (A): HA 4.420 4.420 4.283 0.137 RESID 88 (A): C 177.690 177.690 178.086 -0.396 RESID 88 (A): CA 52.118 52.118 52.346 -0.228 RESID 88 (A): CB 19.334 19.334 17.744 1.591 RESID 88 (A): H 8.031 8.031 8.147 -0.116 RESID 89 (A): N 120.388 120.388 123.355 -2.967 RESID 89 (A): HA 4.179 4.179 4.285 -0.106 RESID 89 (A): C 176.520 176.520 176.317 0.203 RESID 89 (A): CA 52.454 52.454 51.007 1.447 RESID 89 (A): CB 19.301 19.301 17.194 2.107 RESID 89 (A): H 7.465 7.465 7.252 0.213 RESID 90 (L): N 119.307 119.307 121.467 -2.160 RESID 90 (L): HA 4.490 4.490 3.878 0.612 RESID 90 (L): C 179.555 179.555 178.261 1.294 RESID 90 (L): CA 54.578 54.578 55.902 -1.324 RESID 90 (L): CB 42.689 42.689 41.330 1.359 RESID 90 (L): H 8.458 8.458 8.490 -0.032 RESID 91 (M): N 121.586 121.586 123.097 -1.511 RESID 91 (M): HA 4.231 4.231 3.880 0.351 RESID 91 (M): C 178.860 178.860 178.541 0.319 RESID 91 (M): CA 56.938 56.938 59.339 -2.401 RESID 91 (M): CB 29.372 29.372 31.557 -2.185 RESID 91 (M): H 9.203 9.203 8.473 0.730 RESID 92 (S): N 112.826 112.826 114.890 -2.064 RESID 92 (S): HA 3.978 3.978 4.010 -0.032 RESID 92 (S): C 176.318 176.318 176.294 0.024 RESID 92 (S): CA 60.871 60.871 61.485 -0.614 RESID 92 (S): CB 61.575 61.575 62.899 -1.324 RESID 92 (S): H 8.717 8.717 8.396 0.321 RESID 93 (A): N 126.735 126.735 123.581 3.154 RESID 93 (A): HA 4.357 4.357 4.149 0.208 RESID 93 (A): C 180.789 180.789 179.039 1.750 RESID 93 (A): CA 54.841 54.841 54.498 0.342 RESID 93 (A): CB 18.603 18.603 18.220 0.384 RESID 93 (A): H 7.058 7.058 7.934 -0.876 RESID 94 (I): N 118.720 118.720 116.639 2.081 RESID 94 (I): HA 4.063 4.063 4.190 -0.127 RESID 94 (I): C 178.326 178.326 177.637 0.689 RESID 94 (I): CA 62.755 62.755 62.583 0.172 RESID 94 (I): CB 36.410 36.410 38.052 -1.642 RESID 94 (I): H 7.872 7.872 7.658 0.214 RESID 95 (Y): N 120.697 120.697 119.736 0.961 RESID 95 (Y): HA 4.007 4.007 4.265 -0.258 RESID 95 (Y): C 176.022 176.022 176.060 -0.038 RESID 95 (Y): CA 62.187 62.187 59.960 2.227 RESID 95 (Y): CB 39.093 39.093 38.831 0.262 RESID 95 (Y): H 8.841 8.841 8.424 0.417 RESID 96 (Q): N 114.982 114.982 117.788 -2.806 RESID 96 (Q): HA 3.778 3.778 4.355 -0.577 RESID 96 (Q): C 177.250 177.250 176.369 0.881 RESID 96 (Q): CA 58.719 58.719 56.668 2.051 RESID 96 (Q): CB 28.286 28.286 29.503 -1.217 RESID 96 (Q): H 7.757 7.757 7.896 -0.139 RESID 97 (E): N 114.340 114.340 117.907 -3.567 RESID 97 (E): HA 4.099 4.099 4.291 -0.192 RESID 97 (E): C 178.140 178.140 176.769 1.371 RESID 97 (E): CA 57.886 57.886 56.606 1.280 RESID 97 (E): CB 31.589 31.589 31.053 0.536 RESID 97 (E): H 7.117 7.117 7.557 -0.440 RESID 98 (H): N 113.377 113.377 117.760 -4.383 RESID 98 (H): HA 4.829 4.829 4.741 0.088 RESID 98 (H): C 175.856 175.856 173.982 1.874 RESID 98 (H): CA 56.738 56.738 54.280 2.458 RESID 98 (H): CB 32.930 32.930 31.188 1.742 RESID 98 (H): H 8.247 8.247 7.694 0.553 RESID 99 (K): N 120.905 120.905 118.753 2.152 RESID 99 (K): HA 3.994 3.994 3.813 0.181 RESID 99 (K): C 174.832 174.832 175.555 -0.723 RESID 99 (K): CA 57.693 57.693 56.874 0.819 RESID 99 (K): CB 31.703 31.703 32.628 -0.925 RESID 99 (K): H 8.065 8.065 7.578 0.487 RESID 100 (D): N 124.188 124.188 120.130 4.058 RESID 100 (D): HA 4.765 4.765 4.955 -0.190 RESID 100 (D): C 177.692 177.692 176.229 1.463 RESID 100 (D): CA 54.030 54.030 52.300 1.730 RESID 100 (D): CB 43.429 43.429 44.394 -0.965 RESID 100 (D): H 9.027 9.027 8.089 0.938 RESID 101 (K): N 125.898 125.898 120.421 5.477 RESID 101 (K): HA 4.239 4.239 4.184 0.055 RESID 101 (K): C 178.053 178.053 177.277 0.776 RESID 101 (K): CA 59.482 59.482 59.642 -0.160 RESID 101 (K): CB 32.821 32.821 32.572 0.249 RESID 101 (K): H 8.678 8.678 8.829 -0.151 RESID 102 (D): N 119.326 119.326 114.644 4.682 RESID 102 (D): HA 4.127 4.127 4.380 -0.253 RESID 102 (D): C 176.833 176.833 177.144 -0.311 RESID 102 (D): CA 54.666 54.666 54.424 0.242 RESID 102 (D): CB 39.848 39.848 39.902 -0.054 RESID 102 (D): H 10.276 10.276 8.585 1.691 RESID 103 (G): N 106.059 106.059 107.616 -1.557 RESID 103 (G): C 174.655 174.655 174.921 -0.266 RESID 103 (G): CA 45.319 45.319 45.465 -0.146 RESID 103 (G): H 8.173 8.173 8.225 -0.052 RESID 104 (F): N 121.781 121.781 121.386 0.395 RESID 104 (F): HA 4.682 4.682 4.566 0.116 RESID 104 (F): C 174.830 174.830 175.627 -0.797 RESID 104 (F): CA 59.377 59.377 59.718 -0.341 RESID 104 (F): CB 39.938 39.938 39.719 0.219 RESID 104 (F): H 9.600 9.600 7.545 2.055 RESID 105 (L): N 119.929 119.929 119.018 0.911 RESID 105 (L): HA 4.897 4.897 4.369 0.528 RESID 105 (L): C 173.947 173.947 175.899 -1.952 RESID 105 (L): CA 53.463 53.463 53.665 -0.202 RESID 105 (L): CB 45.066 45.066 43.894 1.172 RESID 105 (L): H 8.376 8.376 8.508 -0.132 RESID 106 (Y): N 127.637 127.637 122.473 5.164 RESID 106 (Y): HA 4.992 4.992 4.910 0.082 RESID 106 (Y): C 176.099 176.099 174.613 1.486 RESID 106 (Y): CA 58.893 58.893 57.242 1.651 RESID 106 (Y): CB 38.140 38.140 38.753 -0.613 RESID 106 (Y): H 9.124 9.124 8.767 0.357 RESID 107 (V): N 121.630 121.630 121.892 -0.262 RESID 107 (V): HA 5.135 5.135 4.613 0.522 RESID 107 (V): C 175.722 175.722 175.161 0.561 RESID 107 (V): CA 59.587 59.587 59.919 -0.332 RESID 107 (V): CB 34.787 34.787 34.666 0.121 RESID 107 (V): H 9.560 9.560 8.635 0.925 RESID 108 (T): N 119.845 119.845 116.732 3.113 RESID 108 (T): HA 6.155 6.155 5.433 0.723 RESID 108 (T): C 174.158 174.158 173.198 0.960 RESID 108 (T): CA 59.869 59.869 61.728 -1.859 RESID 108 (T): CB 72.268 72.268 72.446 -0.178 RESID 108 (T): H 9.061 9.061 8.167 0.894 RESID 109 (Y): N 119.706 119.706 118.775 0.931 RESID 109 (Y): HA 6.332 6.332 5.897 0.435 RESID 109 (Y): C 173.366 173.366 173.332 0.034 RESID 109 (Y): CA 54.655 54.655 55.377 -0.722 RESID 109 (Y): CB 42.250 42.250 41.457 0.793 RESID 109 (Y): H 8.461 8.461 8.805 -0.344 RESID 110 (S): N 112.907 112.907 117.493 -4.586 RESID 110 (S): HA 4.745 4.745 4.988 -0.243 RESID 110 (S): C 173.692 173.692 176.025 -2.333 RESID 110 (S): CA 56.044 56.044 55.546 0.498 RESID 110 (S): CB 66.177 66.177 65.335 0.842 RESID 110 (S): H 9.089 9.089 8.899 0.190 RESID 111 (G): N 111.054 111.054 114.564 -3.510 RESID 111 (G): C 173.331 173.331 174.444 -1.113 RESID 111 (G): CA 45.341 45.341 46.903 -1.562 RESID 111 (G): H 8.443 8.443 8.842 -0.399 RESID 112 (E): N 118.801 118.801 120.419 -1.618 RESID 112 (E): HA 4.660 4.660 4.490 0.170 RESID 112 (E): C 174.538 174.538 175.904 -1.366 RESID 112 (E): CA 55.642 55.642 55.094 0.548 RESID 112 (E): CB 32.930 32.930 30.926 2.004 RESID 112 (E): H 8.413 8.413 7.634 0.779 RESID 113 (N): N 118.152 118.152 121.293 -3.141 RESID 113 (N): HA 4.187 4.187 4.717 -0.530 RESID 113 (N): C 175.011 175.011 174.121 0.890 RESID 113 (N): CA 51.910 51.910 52.051 -0.141 RESID 113 (N): CB 36.865 36.865 36.305 0.560 RESID 113 (N): H 8.207 8.207 8.516 -0.309 RESID 114 (T): N 112.887 112.887 115.492 -2.605 RESID 114 (T): HA 4.190 4.190 4.551 -0.361 RESID 114 (T): C 173.575 173.575 172.188 1.387 RESID 114 (T): CA 61.149 61.149 61.296 -0.147 RESID 114 (T): CB 69.859 69.859 70.662 -0.803 RESID 114 (T): H 7.411 7.411 7.575 -0.164 RESID 115 (F): N 121.474 121.474 116.863 4.611 RESID 115 (F): HA 4.451 4.451 4.682 -0.231 RESID 115 (F): C 175.078 175.078 174.489 0.589 RESID 115 (F): CA 57.681 57.681 56.599 1.082 RESID 115 (F): CB 39.569 39.569 39.360 0.209 RESID 115 (F): H 8.021 8.021 7.461 0.560 N HA C CA CB H RESID 2 (K): 5.043 -0.169 0.903 -0.367 -1.388 0.100 RESID 3 (S): 3.096 -0.197 1.955 0.793 -1.638 0.493 RESID 4 (T): 12.759 0.066 -0.313 -0.959 0.367 1.521 RESID 5 (F): 0.867 -0.138 1.316 2.436 1.740 0.443 RESID 6 (K): -2.248 0.424 1.237 3.372 1.103 0.594 RESID 7 (S): -1.569 -0.004 0.412 0.574 0.920 -0.277 RESID 8 (E): 0.761 -0.392 0.144 1.021 0.708 0.282 RESID 9 (Y): -2.269 0.067 ----- 0.251 3.702 -0.107 RESID 10 (P): ----- 0.153 -0.215 0.554 0.418 ----- RESID 11 (F): 3.450 -0.342 -0.548 1.359 0.761 0.592 RESID 12 (E): -2.363 -0.248 0.832 1.037 -0.181 0.756 RESID 13 (K): 0.184 -0.034 1.679 1.278 0.079 -0.875 RESID 14 (R): 0.746 -0.540 -0.728 3.014 1.500 -0.393 RESID 15 (K): -0.314 0.045 -0.032 -1.531 0.587 0.514 RESID 16 (A): -3.339 -0.098 1.949 0.536 -0.236 -0.201 RESID 17 (E): 0.677 0.595 -0.272 -0.928 -1.010 -0.432 RESID 18 (S): 2.356 -0.712 1.428 1.196 -2.926 0.396 RESID 19 (E): 3.262 -0.216 1.406 1.027 -0.272 -0.115 RESID 20 (R): 4.890 -0.293 0.776 1.780 -0.403 0.310 RESID 21 (I): -1.782 -0.066 0.059 1.006 0.484 0.132 RESID 22 (A): 0.697 -0.024 1.555 0.398 -0.574 0.239 RESID 23 (D): -1.250 -0.137 0.099 1.466 0.129 -0.351 RESID 24 (R): -2.210 -0.187 -0.438 0.499 -0.064 0.417 RESID 25 (F): -0.678 0.094 ----- -0.176 0.624 0.963 RESID 26 (P): ----- 0.151 0.939 0.330 -0.182 ----- RESID 27 (N): -2.728 -0.060 0.075 0.424 0.599 -0.278 RESID 28 (R): -2.348 0.203 0.245 -1.198 -0.497 0.197 RESID 29 (I): 1.199 0.053 ----- -1.264 -0.861 0.647 RESID 30 (P): ----- 0.329 -2.126 -0.651 0.128 ----- RESID 31 (V): 8.110 0.034 0.141 1.750 -0.668 0.003 RESID 32 (I): 7.397 0.206 -0.225 -3.201 -3.696 0.779 RESID 33 (C): 1.391 0.695 -0.569 -1.169 -0.267 0.419 RESID 34 (E): -1.320 0.112 0.146 -0.631 0.909 0.079 RESID 35 (K): -0.488 -0.400 1.550 1.546 0.132 0.270 RESID 36 (A): -0.146 -0.245 0.277 1.599 -0.591 0.636 RESID 37 (E): -0.393 0.128 -0.147 -0.153 1.055 -0.063 RESID 38 (K): -4.792 0.200 -1.158 -1.888 -0.347 0.573 RESID 39 (S): -0.854 0.268 1.317 -0.781 1.093 -0.629 RESID 40 (D): 7.437 -0.033 -0.020 0.411 -0.637 0.121 RESID 41 (I): 5.397 0.014 ----- 0.951 1.759 0.045 RESID 42 (P): ----- -0.180 -0.491 1.261 0.682 ----- RESID 43 (E): -2.971 0.084 -1.411 -0.335 0.740 -0.122 RESID 44 (I): 0.026 0.148 -1.533 0.440 0.555 -0.038 RESID 45 (D): 0.386 -0.055 -0.537 -0.847 -0.518 -0.467 RESID 46 (K): 4.971 -0.678 ----- 2.016 -0.944 -0.246 RESID 47 (R): 5.286 0.285 -1.578 0.173 2.333 0.186 RESID 48 (K): -1.020 0.639 0.296 -1.279 0.406 -0.737 RESID 49 (Y): -0.323 0.016 -0.353 0.016 0.609 0.578 RESID 50 (L): -2.131 -0.066 0.595 -0.511 -1.725 0.134 RESID 51 (V): 4.719 -0.548 ----- 0.609 1.646 0.624 RESID 52 (P): ----- -0.076 0.654 2.155 -0.528 ----- RESID 53 (A): 4.158 -0.521 -0.555 2.102 -0.167 -0.315 RESID 54 (D): -6.673 -0.028 -0.455 -2.070 -2.071 0.040 RESID 55 (L): -0.775 0.112 0.863 -0.106 0.593 -0.535 RESID 56 (T): -1.098 0.734 0.839 -0.095 0.198 0.716 RESID 57 (V): 2.426 -0.151 1.269 0.423 0.191 0.522 RESID 58 (G): 1.035 ----- 1.827 0.922 ----- 1.639 RESID 59 (Q): 3.317 -0.319 1.049 1.394 -0.413 0.425 RESID 60 (F): 0.355 -0.049 -0.140 1.270 -0.198 0.547 RESID 61 (V): 0.519 -0.153 -0.312 0.284 -0.051 0.819 RESID 62 (Y): -1.294 -0.024 0.323 0.522 0.304 -0.514 RESID 63 (V): 0.640 0.646 0.230 1.269 0.043 0.167 RESID 64 (I): -0.866 -0.295 -0.611 1.502 0.198 -0.056 RESID 65 (R): -1.339 -0.389 -0.343 0.832 0.205 0.117 RESID 66 (K): -1.696 -0.110 -0.549 -0.354 0.329 -0.495 RESID 67 (R): 0.134 0.040 0.264 -0.413 -0.147 -0.314 RESID 68 (I): 1.682 -0.181 -0.783 1.574 0.063 0.027 RESID 69 (M): 3.043 -0.002 0.286 -0.248 -0.001 0.196 RESID 70 (L): -0.798 0.335 ----- -1.982 2.288 -0.243 RESID 71 (P): ----- -0.124 ----- 0.990 0.131 ----- RESID 72 (P): ----- -0.257 0.461 0.693 -0.053 ----- RESID 73 (E): -0.844 -0.164 -0.013 1.564 -0.903 0.556 RESID 74 (K): 1.825 -0.049 0.157 -0.388 -2.457 0.310 RESID 75 (A): 6.404 -0.501 0.545 1.131 -0.442 0.106 RESID 76 (I): -5.206 0.320 -0.957 -2.027 0.736 -0.684 RESID 77 (F): -2.596 -0.256 -0.697 0.313 0.486 0.579 RESID 78 (I): -4.442 0.309 -1.709 -2.337 1.208 -0.806 RESID 79 (F): -5.754 0.227 1.475 -0.510 0.471 0.143 RESID 80 (V): -5.442 0.064 0.280 -0.996 1.514 -0.287 RESID 81 (N): 2.002 -0.082 -0.152 1.016 -0.249 0.438 RESID 82 (D): 0.920 -0.123 -0.604 0.433 0.558 0.188 RESID 83 (T): -1.589 0.049 -0.805 -0.294 0.678 0.637 RESID 84 (L): -3.386 0.062 ----- 0.006 -0.253 -0.103 RESID 85 (P): ----- 0.066 ----- -0.261 -0.293 ----- RESID 86 (P): ----- 0.020 0.584 0.084 -0.276 ----- RESID 87 (T): 4.902 -0.422 -0.026 0.378 0.243 0.147 RESID 88 (A): -2.825 0.137 -0.396 -0.228 1.591 -0.116 RESID 89 (A): -2.967 -0.106 0.203 1.447 2.107 0.213 RESID 90 (L): -2.160 0.612 1.294 -1.324 1.359 -0.032 RESID 91 (M): -1.511 0.351 0.319 -2.401 -2.185 0.730 RESID 92 (S): -2.064 -0.032 0.024 -0.614 -1.324 0.321 RESID 93 (A): 3.154 0.208 1.750 0.342 0.384 -0.876 RESID 94 (I): 2.081 -0.127 0.689 0.172 -1.642 0.214 RESID 95 (Y): 0.961 -0.258 -0.038 2.227 0.262 0.417 RESID 96 (Q): -2.806 -0.577 0.881 2.051 -1.217 -0.139 RESID 97 (E): -3.567 -0.192 1.371 1.280 0.536 -0.440 RESID 98 (H): -4.383 0.088 1.874 2.458 1.742 0.553 RESID 99 (K): 2.152 0.181 -0.723 0.819 -0.925 0.487 RESID 100 (D): 4.058 -0.190 1.463 1.730 -0.965 0.938 RESID 101 (K): 5.477 0.055 0.776 -0.160 0.249 -0.151 RESID 102 (D): 4.682 -0.253 -0.311 0.242 -0.054 1.691 RESID 103 (G): -1.557 ----- -0.266 -0.146 ----- -0.052 RESID 104 (F): 0.395 0.116 -0.797 -0.341 0.219 2.055 RESID 105 (L): 0.911 0.528 -1.952 -0.202 1.172 -0.132 RESID 106 (Y): 5.164 0.082 1.486 1.651 -0.613 0.357 RESID 107 (V): -0.262 0.522 0.561 -0.332 0.121 0.925 RESID 108 (T): 3.113 0.723 0.960 -1.859 -0.178 0.894 RESID 109 (Y): 0.931 0.435 0.034 -0.722 0.793 -0.344 RESID 110 (S): -4.586 -0.243 -2.333 0.498 0.842 0.190 RESID 111 (G): -3.510 ----- -1.113 -1.562 ----- -0.399 RESID 112 (E): -1.618 0.170 -1.366 0.548 2.004 0.779 RESID 113 (N): -3.141 -0.530 0.890 -0.141 0.560 -0.309 RESID 114 (T): -2.605 -0.361 1.387 -0.147 -0.803 -0.164 RESID 115 (F): 4.611 -0.231 0.589 1.082 0.209 0.560 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 106 Average Difference: -0.351 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 118 Average Difference: -0.004 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 105 Average Difference: -0.173 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 115 Average Difference: -0.289 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 112 Average Difference: -0.098 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 106 Average Difference: -0.190 +/- 0.531 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.065 2.345 RESID 1 (M): HA 4.455 4.455 4.483 -0.028 RESID 1 (M): C 175.655 175.655 175.749 -0.094 RESID 1 (M): CA 55.438 55.438 56.635 -1.197 RESID 1 (M): CB 33.126 33.126 33.838 -0.712 RESID 1 (M): H 8.425 8.425 8.232 0.193 RESID 2 (K): N 123.656 123.656 119.376 4.280 RESID 2 (K): HA 4.326 4.326 4.505 -0.179 RESID 2 (K): C 176.266 176.266 176.834 -0.568 RESID 2 (K): CA 56.348 56.348 56.094 0.254 RESID 2 (K): CB 33.219 33.219 34.043 -0.824 RESID 2 (K): H 8.512 8.512 8.350 0.162 RESID 3 (S): N 118.350 118.350 114.750 3.600 RESID 3 (S): HA 4.631 4.631 4.485 0.146 RESID 3 (S): C 175.421 175.421 174.782 0.639 RESID 3 (S): CA 57.629 57.629 59.312 -1.683 RESID 3 (S): CB 64.079 64.079 63.811 0.268 RESID 3 (S): H 8.426 8.426 8.115 0.311 RESID 4 (T): N 127.775 127.775 112.209 15.566 RESID 4 (T): HA 4.482 4.482 4.458 0.024 RESID 4 (T): C 174.680 174.680 174.966 -0.286 RESID 4 (T): CA 62.001 62.001 63.103 -1.102 RESID 4 (T): CB 70.137 70.137 69.420 0.717 RESID 4 (T): H 9.971 9.971 8.363 1.608 RESID 5 (F): N 123.021 123.021 121.344 1.677 RESID 5 (F): HA 4.125 4.125 4.325 -0.200 RESID 5 (F): C 177.064 177.064 175.731 1.333 RESID 5 (F): CA 63.041 63.041 60.799 2.242 RESID 5 (F): CB 40.828 40.828 39.150 1.678 RESID 5 (F): H 8.863 8.863 8.674 0.189 RESID 6 (K): N 114.006 114.006 118.570 -4.564 RESID 6 (K): HA 3.916 3.916 3.627 0.289 RESID 6 (K): C 177.535 177.535 176.818 0.717 RESID 6 (K): CA 60.026 60.026 58.057 1.969 RESID 6 (K): CB 33.611 33.611 32.884 0.727 RESID 6 (K): H 8.661 8.661 8.386 0.275 RESID 7 (S): N 111.149 111.149 113.143 -1.994 RESID 7 (S): HA 4.275 4.275 4.133 0.142 RESID 7 (S): C 175.689 175.689 176.021 -0.332 RESID 7 (S): CA 60.007 60.007 60.397 -0.390 RESID 7 (S): CB 63.759 63.759 62.813 0.946 RESID 7 (S): H 7.552 7.552 7.911 -0.359 RESID 8 (E): N 122.296 122.296 121.785 0.511 RESID 8 (E): HA 3.818 3.818 4.041 -0.223 RESID 8 (E): C 176.068 176.068 177.048 -0.980 RESID 8 (E): CA 58.137 58.137 58.634 -0.497 RESID 8 (E): CB 30.965 30.965 29.918 1.047 RESID 8 (E): H 7.924 7.924 7.639 0.285 RESID 9 (Y): N 115.131 115.131 112.316 2.815 RESID 9 (Y): HA 5.066 5.066 4.920 0.146 RESID 9 (Y): CA 53.958 53.958 53.460 0.498 RESID 9 (Y): CB 41.055 41.055 37.613 3.442 RESID 9 (Y): H 7.052 7.052 6.765 0.287 RESID 10 (P): HA 4.708 4.708 4.672 0.036 RESID 10 (P): C 177.384 177.384 177.439 -0.055 RESID 10 (P): CA 62.279 62.279 62.196 0.083 RESID 10 (P): CB 33.087 33.087 32.893 0.194 RESID 11 (F): N 125.307 125.307 122.177 3.130 RESID 11 (F): HA 3.883 3.883 4.194 -0.311 RESID 11 (F): C 176.157 176.157 177.193 -1.036 RESID 11 (F): CA 63.156 63.156 62.757 0.399 RESID 11 (F): CB 39.935 39.935 39.213 0.722 RESID 11 (F): H 9.385 9.385 8.774 0.611 RESID 12 (E): N 115.356 115.356 117.925 -2.569 RESID 12 (E): HA 3.857 3.857 4.098 -0.241 RESID 12 (E): C 179.598 179.598 179.109 0.489 RESID 12 (E): CA 60.317 60.317 60.175 0.142 RESID 12 (E): CB 28.642 28.642 29.026 -0.384 RESID 12 (E): H 9.800 9.800 9.223 0.577 RESID 13 (K): N 118.194 118.194 119.540 -1.346 RESID 13 (K): HA 4.246 4.246 4.200 0.046 RESID 13 (K): C 178.804 178.804 178.731 0.073 RESID 13 (K): CA 58.143 58.143 58.527 -0.384 RESID 13 (K): CB 32.770 32.770 32.444 0.326 RESID 13 (K): H 7.160 7.160 7.776 -0.616 RESID 14 (R): N 120.949 120.949 119.356 1.593 RESID 14 (R): HA 3.892 3.892 4.337 -0.445 RESID 14 (R): C 176.858 176.858 179.228 -2.370 RESID 14 (R): CA 61.520 61.520 59.931 1.589 RESID 14 (R): CB 32.840 32.840 30.320 2.520 RESID 14 (R): H 7.686 7.686 8.216 -0.530 RESID 15 (K): N 119.224 119.224 119.638 -0.414 RESID 15 (K): HA 4.449 4.449 4.461 -0.012 RESID 15 (K): C 177.796 177.796 178.051 -0.255 RESID 15 (K): CA 57.366 57.366 58.631 -1.265 RESID 15 (K): CB 32.529 32.529 32.373 0.156 RESID 15 (K): H 8.667 8.667 8.336 0.331 RESID 16 (A): N 117.777 117.777 122.027 -4.250 RESID 16 (A): HA 4.164 4.164 4.097 0.067 RESID 16 (A): C 180.641 180.641 179.819 0.822 RESID 16 (A): CA 54.627 54.627 54.770 -0.143 RESID 16 (A): CB 18.114 18.114 18.060 0.054 RESID 16 (A): H 7.305 7.305 7.754 -0.449 RESID 17 (E): N 119.934 119.934 119.114 0.820 RESID 17 (E): HA 4.695 4.695 4.145 0.550 RESID 17 (E): C 178.339 178.339 178.728 -0.389 RESID 17 (E): CA 58.173 58.173 58.778 -0.605 RESID 17 (E): CB 28.765 28.765 29.654 -0.889 RESID 17 (E): H 7.849 7.849 8.558 -0.709 RESID 18 (S): N 117.685 117.685 115.729 1.956 RESID 18 (S): HA 3.542 3.542 3.873 -0.331 RESID 18 (S): C 178.206 178.206 176.872 1.334 RESID 18 (S): CA 62.108 62.108 60.800 1.308 RESID 18 (S): CB 59.839 59.839 62.254 -2.415 RESID 18 (S): H 8.785 8.785 7.951 0.834 RESID 19 (E): N 124.346 124.346 120.805 3.541 RESID 19 (E): HA 3.988 3.988 4.108 -0.120 RESID 19 (E): C 178.788 178.788 177.834 0.954 RESID 19 (E): CA 59.701 59.701 58.779 0.922 RESID 19 (E): CB 29.318 29.318 29.456 -0.138 RESID 19 (E): H 8.052 8.052 7.802 0.250 RESID 20 (R): N 122.089 122.089 117.884 4.205 RESID 20 (R): HA 4.093 4.093 4.283 -0.190 RESID 20 (R): C 179.458 179.458 178.577 0.881 RESID 20 (R): CA 59.500 59.500 57.898 1.602 RESID 20 (R): CB 30.412 30.412 30.936 -0.524 RESID 20 (R): H 7.958 7.958 7.938 0.020 RESID 21 (I): N 119.893 119.893 120.029 -0.136 RESID 21 (I): HA 3.623 3.623 3.711 -0.088 RESID 21 (I): C 176.842 176.842 177.299 -0.457 RESID 21 (I): CA 65.145 65.145 64.981 0.164 RESID 21 (I): CB 38.195 38.195 37.766 0.429 RESID 21 (I): H 8.277 8.277 8.439 -0.162 RESID 22 (A): N 121.816 121.816 121.131 0.685 RESID 22 (A): HA 4.071 4.071 4.074 -0.003 RESID 22 (A): C 179.199 179.199 177.594 1.605 RESID 22 (A): CA 54.519 54.519 54.302 0.217 RESID 22 (A): CB 18.001 18.001 18.525 -0.524 RESID 22 (A): H 7.962 7.962 7.583 0.379 RESID 23 (D): N 114.866 114.866 116.584 -1.718 RESID 23 (D): HA 4.401 4.401 4.496 -0.095 RESID 23 (D): C 177.324 177.324 177.673 -0.349 RESID 23 (D): CA 56.248 56.248 55.307 0.941 RESID 23 (D): CB 42.193 42.193 41.522 0.671 RESID 23 (D): H 7.368 7.368 7.848 -0.480 RESID 24 (R): N 116.868 116.868 118.213 -1.345 RESID 24 (R): HA 3.922 3.922 3.864 0.058 RESID 24 (R): C 176.266 176.266 175.348 0.918 RESID 24 (R): CA 57.158 57.158 57.080 0.078 RESID 24 (R): CB 31.477 31.477 31.495 -0.018 RESID 24 (R): H 7.815 7.815 7.403 0.412 RESID 25 (F): N 116.737 116.737 114.648 2.089 RESID 25 (F): HA 5.084 5.084 4.916 0.168 RESID 25 (F): CA 54.304 54.304 54.812 -0.508 RESID 25 (F): CB 39.026 39.026 39.480 -0.454 RESID 25 (F): H 8.658 8.658 7.823 0.835 RESID 26 (P): HA 4.503 4.503 4.414 0.089 RESID 26 (P): C 177.538 177.538 176.265 1.273 RESID 26 (P): CA 64.394 64.394 64.409 -0.015 RESID 26 (P): CB 31.961 31.961 31.945 0.017 RESID 27 (N): N 114.596 114.596 116.082 -1.486 RESID 27 (N): HA 4.725 4.725 4.823 -0.098 RESID 27 (N): C 174.678 174.678 174.219 0.459 RESID 27 (N): CA 52.868 52.868 51.755 1.113 RESID 27 (N): CB 38.331 38.331 38.164 0.167 RESID 27 (N): H 8.537 8.537 8.396 0.141 RESID 28 (R): N 116.946 116.946 119.424 -2.478 RESID 28 (R): HA 4.769 4.769 4.615 0.154 RESID 28 (R): C 174.469 174.469 174.415 0.054 RESID 28 (R): CA 52.948 52.948 54.438 -1.490 RESID 28 (R): CB 32.941 32.941 33.631 -0.690 RESID 28 (R): H 7.580 7.580 7.498 0.082 RESID 29 (I): N 121.854 121.854 120.414 1.440 RESID 29 (I): HA 4.098 4.098 4.006 0.092 RESID 29 (I): CA 55.558 55.558 57.454 -1.896 RESID 29 (I): CB 38.805 38.805 40.184 -1.379 RESID 29 (I): H 9.262 9.262 8.577 0.685 RESID 30 (P): HA 4.856 4.856 4.632 0.224 RESID 30 (P): C 174.121 174.121 176.076 -1.955 RESID 30 (P): CA 61.705 61.705 62.475 -0.770 RESID 30 (P): CB 30.966 30.966 31.494 -0.528 RESID 31 (V): N 127.197 127.197 119.959 7.238 RESID 31 (V): HA 4.997 4.997 4.925 0.072 RESID 31 (V): C 174.181 174.181 173.803 0.378 RESID 31 (V): CA 60.620 60.620 59.582 1.038 RESID 31 (V): CB 35.645 35.645 35.991 -0.346 RESID 31 (V): H 9.096 9.096 8.966 0.130 RESID 32 (I): N 127.157 127.157 120.744 6.413 RESID 32 (I): HA 4.917 4.917 4.567 0.350 RESID 32 (I): C 174.991 174.991 175.349 -0.358 RESID 32 (I): CA 56.589 56.589 59.689 -3.100 RESID 32 (I): CB 35.908 35.908 38.618 -2.710 RESID 32 (I): H 8.775 8.775 8.573 0.202 RESID 33 (C): N 129.280 129.280 128.112 1.168 RESID 33 (C): HA 5.559 5.559 4.511 1.048 RESID 33 (C): C 173.218 173.218 173.891 -0.673 RESID 33 (C): CA 57.121 57.121 60.157 -3.036 RESID 33 (C): CB 28.880 28.880 29.043 -0.163 RESID 33 (C): H 9.738 9.738 9.325 0.413 RESID 34 (E): N 124.130 124.130 126.254 -2.124 RESID 34 (E): HA 4.977 4.977 4.663 0.314 RESID 34 (E): C 174.190 174.190 174.283 -0.093 RESID 34 (E): CA 54.308 54.308 54.838 -0.530 RESID 34 (E): CB 35.281 35.281 33.819 1.462 RESID 34 (E): H 8.531 8.531 7.889 0.642 RESID 35 (K): N 123.562 123.562 122.403 1.159 RESID 35 (K): HA 3.056 3.056 4.145 -1.089 RESID 35 (K): C 177.452 177.452 175.937 1.515 RESID 35 (K): CA 56.374 56.374 53.875 2.499 RESID 35 (K): CB 32.750 32.750 33.188 -0.438 RESID 35 (K): H 8.949 8.949 8.487 0.462 RESID 36 (A): N 129.494 129.494 129.207 0.287 RESID 36 (A): HA 4.163 4.163 4.058 0.105 RESID 36 (A): C 178.375 178.375 177.616 0.759 RESID 36 (A): CA 52.702 52.702 53.107 -0.405 RESID 36 (A): CB 18.673 18.673 19.496 -0.823 RESID 36 (A): H 8.561 8.561 8.015 0.546 RESID 37 (E): N 125.115 125.115 120.845 4.270 RESID 37 (E): HA 3.959 3.959 4.208 -0.249 RESID 37 (E): C 177.516 177.516 177.973 -0.457 RESID 37 (E): CA 59.302 59.302 57.830 1.472 RESID 37 (E): CB 30.154 30.154 30.082 0.072 RESID 37 (E): H 8.648 8.648 8.173 0.475 RESID 38 (K): N 115.020 115.020 119.153 -4.133 RESID 38 (K): HA 4.188 4.188 4.038 0.150 RESID 38 (K): C 176.244 176.244 177.300 -1.056 RESID 38 (K): CA 56.564 56.564 57.874 -1.310 RESID 38 (K): CB 31.484 31.484 32.351 -0.867 RESID 38 (K): H 8.494 8.494 7.738 0.756 RESID 39 (S): N 113.091 113.091 114.240 -1.149 RESID 39 (S): HA 4.535 4.535 4.457 0.078 RESID 39 (S): C 174.896 174.896 174.532 0.364 RESID 39 (S): CA 57.985 57.985 58.193 -0.208 RESID 39 (S): CB 65.000 65.000 63.916 1.083 RESID 39 (S): H 7.346 7.346 7.891 -0.545 RESID 40 (D): N 127.375 127.375 122.045 5.330 RESID 40 (D): HA 4.782 4.782 4.849 -0.067 RESID 40 (D): C 175.205 175.205 176.453 -1.248 RESID 40 (D): CA 53.549 53.549 54.104 -0.555 RESID 40 (D): CB 39.916 39.916 41.178 -1.262 RESID 40 (D): H 8.744 8.744 8.446 0.298 RESID 41 (I): N 122.943 122.943 118.437 4.506 RESID 41 (I): HA 4.661 4.661 4.779 -0.118 RESID 41 (I): CA 59.133 59.133 58.358 0.775 RESID 41 (I): CB 40.534 40.534 39.453 1.081 RESID 41 (I): H 7.649 7.649 8.121 -0.472 RESID 42 (P): HA 4.414 4.414 4.516 -0.102 RESID 42 (P): C 175.952 175.952 176.433 -0.481 RESID 42 (P): CA 63.829 63.829 62.466 1.363 RESID 42 (P): CB 32.895 32.895 32.065 0.830 RESID 43 (E): N 120.369 120.369 123.033 -2.664 RESID 43 (E): HA 4.298 4.298 4.211 0.087 RESID 43 (E): C 175.316 175.316 176.746 -1.430 RESID 43 (E): CA 56.400 56.400 56.768 -0.368 RESID 43 (E): CB 31.282 31.282 30.501 0.781 RESID 43 (E): H 8.393 8.393 8.495 -0.102 RESID 44 (I): N 123.670 123.670 125.529 -1.859 RESID 44 (I): HA 4.419 4.419 4.167 0.252 RESID 44 (I): C 174.786 174.786 176.212 -1.426 RESID 44 (I): CA 61.027 61.027 61.468 -0.441 RESID 44 (I): CB 40.509 40.509 39.449 1.060 RESID 44 (I): H 8.067 8.067 8.119 -0.052 RESID 45 (D): N 123.340 123.340 121.528 1.812 RESID 45 (D): HA 4.412 4.412 4.600 -0.188 RESID 45 (D): C 175.494 175.494 175.722 -0.228 RESID 45 (D): CA 55.467 55.467 56.328 -0.861 RESID 45 (D): CB 40.320 40.320 41.545 -1.225 RESID 45 (D): H 8.468 8.468 8.778 -0.310 RESID 46 (K): N 121.295 121.295 114.452 6.843 RESID 46 (K): HA 4.428 4.428 4.494 -0.066 RESID 46 (K): CA 56.020 56.020 54.248 1.772 RESID 46 (K): CB 34.644 34.644 35.053 -0.409 RESID 46 (K): H 7.319 7.319 7.818 -0.499 RESID 47 (R): N 124.949 124.949 120.569 4.380 RESID 47 (R): HA 5.271 5.271 4.687 0.584 RESID 47 (R): C 173.546 173.546 175.097 -1.551 RESID 47 (R): CA 55.581 55.581 55.684 -0.103 RESID 47 (R): CB 32.992 32.992 30.555 2.437 RESID 47 (R): H 8.558 8.558 8.409 0.149 RESID 48 (K): N 122.812 122.812 124.181 -1.369 RESID 48 (K): HA 5.030 5.030 4.025 1.005 RESID 48 (K): C 174.301 174.301 174.366 -0.065 RESID 48 (K): CA 55.042 55.042 55.828 -0.786 RESID 48 (K): CB 34.065 34.065 33.002 1.063 RESID 48 (K): H 7.440 7.440 8.154 -0.714 RESID 49 (Y): N 124.842 124.842 125.594 -0.752 RESID 49 (Y): HA 4.721 4.721 4.504 0.217 RESID 49 (Y): C 173.674 173.674 173.978 -0.304 RESID 49 (Y): CA 57.192 57.192 57.245 -0.053 RESID 49 (Y): CB 43.123 43.123 42.127 0.996 RESID 49 (Y): H 9.590 9.590 8.967 0.623 RESID 50 (L): N 124.138 124.138 127.981 -3.843 RESID 50 (L): HA 4.753 4.753 4.740 0.013 RESID 50 (L): C 176.050 176.050 175.274 0.776 RESID 50 (L): CA 53.158 53.158 52.780 0.378 RESID 50 (L): CB 41.155 41.155 41.775 -0.620 RESID 50 (L): H 8.901 8.901 8.584 0.317 RESID 51 (V): N 123.181 123.181 119.795 3.386 RESID 51 (V): HA 3.948 3.948 4.341 -0.393 RESID 51 (V): CA 59.724 59.724 59.192 0.532 RESID 51 (V): CB 33.605 33.605 31.458 2.147 RESID 51 (V): H 8.513 8.513 7.316 1.197 RESID 52 (P): HA 4.305 4.305 4.323 -0.018 RESID 52 (P): C 176.607 176.607 175.957 0.650 RESID 52 (P): CA 63.950 63.950 61.891 2.059 RESID 52 (P): CB 32.163 32.163 32.341 -0.178 RESID 53 (A): N 123.771 123.771 120.259 3.512 RESID 53 (A): HA 3.720 3.720 4.162 -0.442 RESID 53 (A): C 176.409 176.409 176.650 -0.241 RESID 53 (A): CA 54.742 54.742 52.702 2.040 RESID 53 (A): CB 18.948 18.948 19.375 -0.427 RESID 53 (A): H 7.926 7.926 8.485 -0.559 RESID 54 (D): N 111.152 111.152 117.705 -6.553 RESID 54 (D): HA 4.621 4.621 4.592 0.029 RESID 54 (D): C 175.823 175.823 176.380 -0.557 RESID 54 (D): CA 52.744 52.744 54.383 -1.639 RESID 54 (D): CB 39.861 39.861 41.292 -1.431 RESID 54 (D): H 8.106 8.106 7.993 0.113 RESID 55 (L): N 121.263 121.263 122.193 -0.930 RESID 55 (L): HA 4.351 4.351 4.300 0.051 RESID 55 (L): C 177.459 177.459 176.690 0.769 RESID 55 (L): CA 55.472 55.472 55.280 0.192 RESID 55 (L): CB 43.593 43.593 43.174 0.419 RESID 55 (L): H 7.295 7.295 7.720 -0.425 RESID 56 (T): N 114.222 114.222 115.815 -1.593 RESID 56 (T): HA 5.233 5.233 4.472 0.761 RESID 56 (T): C 176.538 176.538 175.695 0.843 RESID 56 (T): CA 60.318 60.318 60.902 -0.584 RESID 56 (T): CB 71.303 71.303 70.315 0.988 RESID 56 (T): H 8.476 8.476 8.165 0.311 RESID 57 (V): N 122.331 122.331 120.117 2.214 RESID 57 (V): HA 3.738 3.738 4.057 -0.319 RESID 57 (V): C 178.743 178.743 177.765 0.978 RESID 57 (V): CA 66.797 66.797 65.683 1.114 RESID 57 (V): CB 31.801 31.801 31.950 -0.149 RESID 57 (V): H 8.806 8.806 8.086 0.720 RESID 58 (G): N 105.470 105.470 105.067 0.403 RESID 58 (G): C 176.924 176.924 175.265 1.659 RESID 58 (G): CA 47.317 47.317 46.369 0.948 RESID 58 (G): H 9.381 9.381 7.753 1.628 RESID 59 (Q): N 121.492 121.492 117.768 3.724 RESID 59 (Q): HA 4.166 4.166 4.526 -0.360 RESID 59 (Q): C 178.605 178.605 176.756 1.849 RESID 59 (Q): CA 58.764 58.764 57.286 1.478 RESID 59 (Q): CB 29.129 29.129 29.523 -0.394 RESID 59 (Q): H 8.027 8.027 7.677 0.350 RESID 60 (F): N 122.595 122.595 121.099 1.496 RESID 60 (F): HA 4.291 4.291 4.424 -0.133 RESID 60 (F): C 176.690 176.690 176.677 0.013 RESID 60 (F): CA 61.502 61.502 58.330 3.172 RESID 60 (F): CB 39.155 39.155 39.476 -0.321 RESID 60 (F): H 8.522 8.522 7.519 1.003 RESID 61 (V): N 118.720 118.720 118.981 -0.261 RESID 61 (V): HA 3.070 3.070 3.177 -0.107 RESID 61 (V): C 176.872 176.872 177.222 -0.350 RESID 61 (V): CA 67.040 67.040 66.480 0.560 RESID 61 (V): CB 31.119 31.119 31.225 -0.106 RESID 61 (V): H 8.705 8.705 7.674 1.031 RESID 62 (Y): N 118.462 118.462 118.885 -0.423 RESID 62 (Y): HA 3.987 3.987 4.153 -0.166 RESID 62 (Y): C 177.325 177.325 175.861 1.464 RESID 62 (Y): CA 61.685 61.685 60.167 1.518 RESID 62 (Y): CB 37.906 37.906 37.792 0.114 RESID 62 (Y): H 7.373 7.373 8.095 -0.722 RESID 63 (V): N 119.137 119.137 117.470 1.667 RESID 63 (V): HA 3.342 3.342 3.288 0.054 RESID 63 (V): C 178.326 178.326 177.642 0.684 RESID 63 (V): CA 66.615 66.615 65.197 1.418 RESID 63 (V): CB 31.157 31.157 32.331 -1.174 RESID 63 (V): H 7.376 7.376 7.701 -0.325 RESID 64 (I): N 118.858 118.858 119.220 -0.362 RESID 64 (I): HA 3.279 3.279 3.524 -0.245 RESID 64 (I): C 177.653 177.653 177.962 -0.309 RESID 64 (I): CA 63.682 63.682 61.997 1.685 RESID 64 (I): CB 36.150 36.150 35.574 0.576 RESID 64 (I): H 7.366 7.366 7.678 -0.312 RESID 65 (R): N 118.729 118.729 118.342 0.387 RESID 65 (R): HA 3.397 3.397 4.071 -0.674 RESID 65 (R): C 178.284 178.284 177.535 0.749 RESID 65 (R): CA 60.078 60.078 57.313 2.765 RESID 65 (R): CB 30.022 30.022 29.948 0.074 RESID 65 (R): H 8.463 8.463 8.342 0.121 RESID 66 (K): N 116.643 116.643 119.178 -2.535 RESID 66 (K): HA 3.951 3.951 4.174 -0.223 RESID 66 (K): C 178.989 178.989 178.303 0.686 RESID 66 (K): CA 58.347 58.347 58.549 -0.202 RESID 66 (K): CB 31.938 31.938 32.639 -0.701 RESID 66 (K): H 7.536 7.536 7.977 -0.441 RESID 67 (R): N 119.051 119.051 119.675 -0.624 RESID 67 (R): HA 4.104 4.104 4.079 0.025 RESID 67 (R): C 178.122 178.122 178.491 -0.369 RESID 67 (R): CA 58.182 58.182 58.841 -0.659 RESID 67 (R): CB 30.273 30.273 30.333 -0.060 RESID 67 (R): H 7.783 7.783 7.827 -0.044 RESID 68 (I): N 112.456 112.456 113.199 -0.743 RESID 68 (I): HA 4.223 4.223 4.013 0.210 RESID 68 (I): C 174.568 174.568 175.436 -0.868 RESID 68 (I): CA 61.502 61.502 61.582 -0.080 RESID 68 (I): CB 38.643 38.643 37.861 0.782 RESID 68 (I): H 7.675 7.675 7.197 0.478 RESID 69 (M): N 118.509 118.509 112.956 5.553 RESID 69 (M): HA 3.982 3.982 4.154 -0.172 RESID 69 (M): C 175.482 175.482 174.887 0.595 RESID 69 (M): CA 55.811 55.811 55.669 0.142 RESID 69 (M): CB 29.392 29.392 30.156 -0.764 RESID 69 (M): H 7.805 7.805 7.463 0.342 RESID 70 (L): N 121.952 121.952 120.970 0.982 RESID 70 (L): HA 4.603 4.603 4.266 0.337 RESID 70 (L): CA 52.560 52.560 54.484 -1.924 RESID 70 (L): CB 44.045 44.045 41.712 2.333 RESID 70 (L): H 7.493 7.493 7.606 -0.113 RESID 71 (P): HA 4.678 4.678 4.808 -0.130 RESID 71 (P): CA 62.124 62.124 61.006 1.118 RESID 71 (P): CB 31.307 31.307 31.103 0.204 RESID 72 (P): HA 4.123 4.123 4.373 -0.250 RESID 72 (P): C 177.052 177.052 176.577 0.475 RESID 72 (P): CA 64.924 64.924 64.251 0.673 RESID 72 (P): CB 32.049 32.049 32.109 -0.060 RESID 73 (E): N 115.091 115.091 115.995 -0.904 RESID 73 (E): HA 4.181 4.181 4.344 -0.163 RESID 73 (E): C 176.459 176.459 176.510 -0.051 RESID 73 (E): CA 57.774 57.774 56.229 1.545 RESID 73 (E): CB 28.321 28.321 29.281 -0.960 RESID 73 (E): H 9.065 9.065 8.512 0.553 RESID 74 (K): N 121.755 121.755 119.386 2.369 RESID 74 (K): HA 4.520 4.520 4.589 -0.069 RESID 74 (K): C 174.789 174.789 174.474 0.315 RESID 74 (K): CA 54.789 54.789 54.809 -0.021 RESID 74 (K): CB 32.882 32.882 35.918 -3.036 RESID 74 (K): H 7.797 7.797 7.490 0.307 RESID 75 (A): N 127.848 127.848 120.574 7.274 RESID 75 (A): HA 4.072 4.072 4.530 -0.458 RESID 75 (A): C 175.710 175.710 175.043 0.667 RESID 75 (A): CA 52.226 52.226 51.027 1.199 RESID 75 (A): CB 20.956 20.956 21.378 -0.422 RESID 75 (A): H 8.410 8.410 8.280 0.130 RESID 76 (I): N 114.298 114.298 118.891 -4.593 RESID 76 (I): HA 4.593 4.593 4.520 0.073 RESID 76 (I): C 172.379 172.379 173.365 -0.986 RESID 76 (I): CA 59.699 59.699 61.285 -1.586 RESID 76 (I): CB 41.218 41.218 41.053 0.165 RESID 76 (I): H 7.193 7.193 7.625 -0.432 RESID 77 (F): N 124.094 124.094 125.573 -1.479 RESID 77 (F): HA 4.556 4.556 4.817 -0.261 RESID 77 (F): C 174.359 174.359 174.463 -0.104 RESID 77 (F): CA 56.596 56.596 56.180 0.416 RESID 77 (F): CB 42.370 42.370 42.245 0.125 RESID 77 (F): H 8.931 8.931 9.235 -0.304 RESID 78 (I): N 117.724 117.724 122.306 -4.582 RESID 78 (I): HA 5.233 5.233 4.312 0.921 RESID 78 (I): C 173.334 173.334 174.652 -1.318 RESID 78 (I): CA 58.130 58.130 60.313 -2.183 RESID 78 (I): CB 39.360 39.360 37.369 1.991 RESID 78 (I): H 8.025 8.025 8.810 -0.785 RESID 79 (F): N 121.084 121.084 127.328 -6.244 RESID 79 (F): HA 5.365 5.365 4.941 0.424 RESID 79 (F): C 176.270 176.270 174.316 1.954 RESID 79 (F): CA 55.948 55.948 56.633 -0.684 RESID 79 (F): CB 42.763 42.763 41.409 1.354 RESID 79 (F): H 9.210 9.210 8.999 0.211 RESID 80 (V): N 117.974 117.974 124.206 -6.232 RESID 80 (V): HA 4.520 4.520 4.551 -0.031 RESID 80 (V): C 175.699 175.699 175.102 0.597 RESID 80 (V): CA 60.484 60.484 61.008 -0.524 RESID 80 (V): CB 34.263 34.263 32.896 1.367 RESID 80 (V): H 8.832 8.832 8.151 0.681 RESID 81 (N): N 127.615 127.615 126.984 0.631 RESID 81 (N): HA 4.339 4.339 4.450 -0.111 RESID 81 (N): C 174.036 174.036 174.499 -0.463 RESID 81 (N): CA 55.231 55.231 54.195 1.036 RESID 81 (N): CB 37.408 37.408 36.858 0.550 RESID 81 (N): H 9.689 9.689 9.342 0.347 RESID 82 (D): N 112.699 112.699 110.231 2.468 RESID 82 (D): HA 4.135 4.135 4.212 -0.077 RESID 82 (D): C 174.560 174.560 175.014 -0.454 RESID 82 (D): CA 55.638 55.638 55.840 -0.202 RESID 82 (D): CB 39.564 39.564 39.710 -0.146 RESID 82 (D): H 8.772 8.772 8.732 0.040 RESID 83 (T): N 112.567 112.567 115.645 -3.078 RESID 83 (T): HA 4.715 4.715 4.638 0.077 RESID 83 (T): C 172.200 172.200 173.484 -1.284 RESID 83 (T): CA 60.868 60.868 61.550 -0.682 RESID 83 (T): CB 72.206 72.206 70.291 1.915 RESID 83 (T): H 8.080 8.080 7.369 0.711 RESID 84 (L): N 125.810 125.810 130.899 -5.089 RESID 84 (L): HA 5.127 5.127 4.694 0.433 RESID 84 (L): CA 51.927 51.927 52.809 -0.882 RESID 84 (L): CB 42.779 42.779 42.132 0.647 RESID 84 (L): H 8.520 8.520 8.747 -0.227 RESID 85 (P): HA 4.835 4.835 4.741 0.094 RESID 85 (P): CA 60.910 60.910 61.213 -0.303 RESID 85 (P): CB 30.852 30.852 31.372 -0.520 RESID 86 (P): HA 4.577 4.577 4.507 0.070 RESID 86 (P): C 177.830 177.830 176.707 1.123 RESID 86 (P): CA 62.424 62.424 62.435 -0.011 RESID 86 (P): CB 31.910 31.910 32.365 -0.455 RESID 87 (T): N 114.642 114.642 107.635 7.007 RESID 87 (T): HA 3.802 3.802 4.280 -0.478 RESID 87 (T): C 175.702 175.702 176.210 -0.508 RESID 87 (T): CA 65.079 65.079 64.068 1.011 RESID 87 (T): CB 68.818 68.818 69.072 -0.254 RESID 87 (T): H 8.291 8.291 8.053 0.238 RESID 88 (A): N 119.706 119.706 123.106 -3.400 RESID 88 (A): HA 4.420 4.420 4.328 0.092 RESID 88 (A): C 177.690 177.690 178.049 -0.359 RESID 88 (A): CA 52.118 52.118 52.187 -0.069 RESID 88 (A): CB 19.334 19.334 17.531 1.803 RESID 88 (A): H 8.031 8.031 8.114 -0.083 RESID 89 (A): N 120.388 120.388 122.235 -1.847 RESID 89 (A): HA 4.179 4.179 4.313 -0.134 RESID 89 (A): C 176.520 176.520 176.431 0.089 RESID 89 (A): CA 52.454 52.454 50.842 1.612 RESID 89 (A): CB 19.301 19.301 17.089 2.212 RESID 89 (A): H 7.465 7.465 8.098 -0.633 RESID 90 (L): N 119.307 119.307 122.144 -2.837 RESID 90 (L): HA 4.490 4.490 4.005 0.485 RESID 90 (L): C 179.555 179.555 178.155 1.400 RESID 90 (L): CA 54.578 54.578 56.118 -1.540 RESID 90 (L): CB 42.689 42.689 41.835 0.854 RESID 90 (L): H 8.458 8.458 8.068 0.390 RESID 91 (M): N 121.586 121.586 125.068 -3.482 RESID 91 (M): HA 4.231 4.231 4.055 0.176 RESID 91 (M): C 178.860 178.860 178.504 0.356 RESID 91 (M): CA 56.938 56.938 58.260 -1.322 RESID 91 (M): CB 29.372 29.372 31.183 -1.811 RESID 91 (M): H 9.203 9.203 8.311 0.892 RESID 92 (S): N 112.826 112.826 115.344 -2.518 RESID 92 (S): HA 3.978 3.978 4.185 -0.207 RESID 92 (S): C 176.318 176.318 175.945 0.373 RESID 92 (S): CA 60.871 60.871 60.910 -0.039 RESID 92 (S): CB 61.575 61.575 62.955 -1.380 RESID 92 (S): H 8.717 8.717 8.461 0.256 RESID 93 (A): N 126.735 126.735 123.179 3.556 RESID 93 (A): HA 4.357 4.357 4.310 0.047 RESID 93 (A): C 180.789 180.789 178.682 2.107 RESID 93 (A): CA 54.841 54.841 53.915 0.926 RESID 93 (A): CB 18.603 18.603 18.955 -0.352 RESID 93 (A): H 7.058 7.058 8.146 -1.088 RESID 94 (I): N 118.720 118.720 118.791 -0.071 RESID 94 (I): HA 4.063 4.063 3.916 0.147 RESID 94 (I): C 178.326 178.326 177.092 1.234 RESID 94 (I): CA 62.755 62.755 63.279 -0.524 RESID 94 (I): CB 36.410 36.410 38.307 -1.897 RESID 94 (I): H 7.872 7.872 7.689 0.183 RESID 95 (Y): N 120.697 120.697 120.093 0.604 RESID 95 (Y): HA 4.007 4.007 4.239 -0.232 RESID 95 (Y): C 176.022 176.022 176.404 -0.382 RESID 95 (Y): CA 62.187 62.187 60.301 1.886 RESID 95 (Y): CB 39.093 39.093 38.712 0.381 RESID 95 (Y): H 8.841 8.841 8.269 0.572 RESID 96 (Q): N 114.982 114.982 117.215 -2.233 RESID 96 (Q): HA 3.778 3.778 4.328 -0.550 RESID 96 (Q): C 177.250 177.250 176.066 1.184 RESID 96 (Q): CA 58.719 58.719 56.528 2.192 RESID 96 (Q): CB 28.286 28.286 28.686 -0.400 RESID 96 (Q): H 7.757 7.757 8.107 -0.350 RESID 97 (E): N 114.340 114.340 117.658 -3.318 RESID 97 (E): HA 4.099 4.099 4.319 -0.220 RESID 97 (E): C 178.140 178.140 176.973 1.167 RESID 97 (E): CA 57.886 57.886 56.676 1.210 RESID 97 (E): CB 31.589 31.589 31.366 0.223 RESID 97 (E): H 7.117 7.117 7.840 -0.723 RESID 98 (H): N 113.377 113.377 117.575 -4.198 RESID 98 (H): HA 4.829 4.829 4.754 0.075 RESID 98 (H): C 175.856 175.856 174.286 1.570 RESID 98 (H): CA 56.738 56.738 54.148 2.590 RESID 98 (H): CB 32.930 32.930 30.789 2.141 RESID 98 (H): H 8.247 8.247 8.009 0.238 RESID 99 (K): N 120.905 120.905 119.156 1.749 RESID 99 (K): HA 3.994 3.994 3.847 0.147 RESID 99 (K): C 174.832 174.832 175.511 -0.679 RESID 99 (K): CA 57.693 57.693 56.676 1.017 RESID 99 (K): CB 31.703 31.703 32.561 -0.858 RESID 99 (K): H 8.065 8.065 7.653 0.412 RESID 100 (D): N 124.188 124.188 119.925 4.263 RESID 100 (D): HA 4.765 4.765 4.903 -0.138 RESID 100 (D): C 177.692 177.692 176.368 1.324 RESID 100 (D): CA 54.030 54.030 52.054 1.976 RESID 100 (D): CB 43.429 43.429 43.351 0.078 RESID 100 (D): H 9.027 9.027 7.868 1.159 RESID 101 (K): N 125.898 125.898 120.411 5.487 RESID 101 (K): HA 4.239 4.239 4.259 -0.020 RESID 101 (K): C 178.053 178.053 177.010 1.043 RESID 101 (K): CA 59.482 59.482 59.254 0.228 RESID 101 (K): CB 32.821 32.821 32.591 0.230 RESID 101 (K): H 8.678 8.678 8.860 -0.182 RESID 102 (D): N 119.326 119.326 113.568 5.758 RESID 102 (D): HA 4.127 4.127 4.258 -0.131 RESID 102 (D): C 176.833 176.833 176.878 -0.045 RESID 102 (D): CA 54.666 54.666 53.561 1.105 RESID 102 (D): CB 39.848 39.848 39.996 -0.148 RESID 102 (D): H 10.276 10.276 8.409 1.867 RESID 103 (G): N 106.059 106.059 107.364 -1.305 RESID 103 (G): C 174.655 174.655 174.402 0.253 RESID 103 (G): CA 45.319 45.319 45.524 -0.205 RESID 103 (G): H 8.173 8.173 7.918 0.255 RESID 104 (F): N 121.781 121.781 122.238 -0.457 RESID 104 (F): HA 4.682 4.682 4.487 0.195 RESID 104 (F): C 174.830 174.830 176.370 -1.540 RESID 104 (F): CA 59.377 59.377 59.175 0.202 RESID 104 (F): CB 39.938 39.938 38.686 1.252 RESID 104 (F): H 9.600 9.600 7.328 2.272 RESID 105 (L): N 119.929 119.929 124.168 -4.239 RESID 105 (L): HA 4.897 4.897 4.158 0.739 RESID 105 (L): C 173.947 173.947 176.144 -2.197 RESID 105 (L): CA 53.463 53.463 55.546 -2.083 RESID 105 (L): CB 45.066 45.066 42.873 2.193 RESID 105 (L): H 8.376 8.376 8.615 -0.239 RESID 106 (Y): N 127.637 127.637 119.219 8.418 RESID 106 (Y): HA 4.992 4.992 4.921 0.071 RESID 106 (Y): C 176.099 176.099 175.103 0.996 RESID 106 (Y): CA 58.893 58.893 57.588 1.305 RESID 106 (Y): CB 38.140 38.140 40.668 -2.528 RESID 106 (Y): H 9.124 9.124 8.554 0.570 RESID 107 (V): N 121.630 121.630 119.933 1.697 RESID 107 (V): HA 5.135 5.135 5.225 -0.090 RESID 107 (V): C 175.722 175.722 174.714 1.008 RESID 107 (V): CA 59.587 59.587 59.136 0.451 RESID 107 (V): CB 34.787 34.787 35.424 -0.637 RESID 107 (V): H 9.560 9.560 8.873 0.687 RESID 108 (T): N 119.845 119.845 115.214 4.631 RESID 108 (T): HA 6.155 6.155 4.899 1.256 RESID 108 (T): C 174.158 174.158 173.777 0.381 RESID 108 (T): CA 59.869 59.869 62.188 -2.319 RESID 108 (T): CB 72.268 72.268 70.114 2.154 RESID 108 (T): H 9.061 9.061 8.221 0.840 RESID 109 (Y): N 119.706 119.706 126.912 -7.206 RESID 109 (Y): HA 6.332 6.332 5.570 0.762 RESID 109 (Y): C 173.366 173.366 174.027 -0.661 RESID 109 (Y): CA 54.655 54.655 55.039 -0.384 RESID 109 (Y): CB 42.250 42.250 38.815 3.435 RESID 109 (Y): H 8.461 8.461 9.281 -0.820 RESID 110 (S): N 112.907 112.907 119.860 -6.953 RESID 110 (S): HA 4.745 4.745 4.842 -0.097 RESID 110 (S): C 173.692 173.692 174.688 -0.996 RESID 110 (S): CA 56.044 56.044 56.226 -0.182 RESID 110 (S): CB 66.177 66.177 66.855 -0.678 RESID 110 (S): H 9.089 9.089 8.792 0.297 RESID 111 (G): N 111.054 111.054 107.641 3.413 RESID 111 (G): C 173.331 173.331 173.593 -0.262 RESID 111 (G): CA 45.341 45.341 45.328 0.014 RESID 111 (G): H 8.443 8.443 8.784 -0.341 RESID 112 (E): N 118.801 118.801 118.888 -0.087 RESID 112 (E): HA 4.660 4.660 4.490 0.170 RESID 112 (E): C 174.538 174.538 175.507 -0.969 RESID 112 (E): CA 55.642 55.642 54.767 0.875 RESID 112 (E): CB 32.930 32.930 31.000 1.930 RESID 112 (E): H 8.413 8.413 7.723 0.690 RESID 113 (N): N 118.152 118.152 123.541 -5.389 RESID 113 (N): HA 4.187 4.187 4.595 -0.408 RESID 113 (N): C 175.011 175.011 174.366 0.645 RESID 113 (N): CA 51.910 51.910 52.837 -0.927 RESID 113 (N): CB 36.865 36.865 36.989 -0.124 RESID 113 (N): H 8.207 8.207 8.732 -0.525 RESID 114 (T): N 112.887 112.887 116.272 -3.385 RESID 114 (T): HA 4.190 4.190 4.608 -0.418 RESID 114 (T): C 173.575 173.575 172.949 0.626 RESID 114 (T): CA 61.149 61.149 60.711 0.438 RESID 114 (T): CB 69.859 69.859 70.368 -0.509 RESID 114 (T): H 7.411 7.411 7.774 -0.363 RESID 115 (F): N 121.474 121.474 117.812 3.662 RESID 115 (F): HA 4.451 4.451 4.251 0.200 RESID 115 (F): C 175.078 175.078 174.381 0.697 RESID 115 (F): CA 57.681 57.681 56.151 1.530 RESID 115 (F): CB 39.569 39.569 38.331 1.238 RESID 115 (F): H 8.021 8.021 7.553 0.468 N HA C CA CB H RESID 2 (K): 4.280 -0.179 -0.568 0.254 -0.824 0.162 RESID 3 (S): 3.600 0.146 0.639 -1.683 0.268 0.311 RESID 4 (T): 15.566 0.024 -0.286 -1.102 0.717 1.608 RESID 5 (F): 1.677 -0.200 1.333 2.242 1.678 0.189 RESID 6 (K): -4.564 0.289 0.717 1.969 0.727 0.275 RESID 7 (S): -1.994 0.142 -0.332 -0.390 0.946 -0.359 RESID 8 (E): 0.511 -0.223 -0.980 -0.497 1.047 0.285 RESID 9 (Y): 2.815 0.146 ----- 0.498 3.442 0.287 RESID 10 (P): ----- 0.036 -0.055 0.083 0.194 ----- RESID 11 (F): 3.130 -0.311 -1.036 0.399 0.722 0.611 RESID 12 (E): -2.569 -0.241 0.489 0.142 -0.384 0.577 RESID 13 (K): -1.346 0.046 0.073 -0.384 0.326 -0.616 RESID 14 (R): 1.593 -0.445 -2.370 1.589 2.520 -0.530 RESID 15 (K): -0.414 -0.012 -0.255 -1.265 0.156 0.331 RESID 16 (A): -4.250 0.067 0.822 -0.143 0.054 -0.449 RESID 17 (E): 0.820 0.550 -0.389 -0.605 -0.889 -0.709 RESID 18 (S): 1.956 -0.331 1.334 1.308 -2.415 0.834 RESID 19 (E): 3.541 -0.120 0.954 0.922 -0.138 0.250 RESID 20 (R): 4.205 -0.190 0.881 1.602 -0.524 0.020 RESID 21 (I): -0.136 -0.088 -0.457 0.164 0.429 -0.162 RESID 22 (A): 0.685 -0.003 1.605 0.217 -0.524 0.379 RESID 23 (D): -1.718 -0.095 -0.349 0.941 0.671 -0.480 RESID 24 (R): -1.345 0.058 0.918 0.078 -0.018 0.412 RESID 25 (F): 2.089 0.168 ----- -0.508 -0.454 0.835 RESID 26 (P): ----- 0.089 1.273 -0.015 0.017 ----- RESID 27 (N): -1.486 -0.098 0.459 1.113 0.167 0.141 RESID 28 (R): -2.478 0.154 0.054 -1.490 -0.690 0.082 RESID 29 (I): 1.440 0.092 ----- -1.896 -1.379 0.685 RESID 30 (P): ----- 0.224 -1.955 -0.770 -0.528 ----- RESID 31 (V): 7.238 0.072 0.378 1.038 -0.346 0.130 RESID 32 (I): 6.413 0.350 -0.358 -3.100 -2.710 0.202 RESID 33 (C): 1.168 1.048 -0.673 -3.036 -0.163 0.413 RESID 34 (E): -2.124 0.314 -0.093 -0.530 1.462 0.642 RESID 35 (K): 1.159 -1.089 1.515 2.499 -0.438 0.462 RESID 36 (A): 0.287 0.105 0.759 -0.405 -0.823 0.546 RESID 37 (E): 4.270 -0.249 -0.457 1.472 0.072 0.475 RESID 38 (K): -4.133 0.150 -1.056 -1.310 -0.867 0.756 RESID 39 (S): -1.149 0.078 0.364 -0.208 1.083 -0.545 RESID 40 (D): 5.330 -0.067 -1.248 -0.555 -1.262 0.298 RESID 41 (I): 4.506 -0.118 ----- 0.775 1.081 -0.472 RESID 42 (P): ----- -0.102 -0.481 1.363 0.830 ----- RESID 43 (E): -2.664 0.087 -1.430 -0.368 0.781 -0.102 RESID 44 (I): -1.859 0.252 -1.426 -0.441 1.060 -0.052 RESID 45 (D): 1.812 -0.188 -0.228 -0.861 -1.225 -0.310 RESID 46 (K): 6.843 -0.066 ----- 1.772 -0.409 -0.499 RESID 47 (R): 4.380 0.584 -1.551 -0.103 2.437 0.149 RESID 48 (K): -1.369 1.005 -0.065 -0.786 1.063 -0.714 RESID 49 (Y): -0.752 0.217 -0.304 -0.053 0.996 0.623 RESID 50 (L): -3.843 0.013 0.776 0.378 -0.620 0.317 RESID 51 (V): 3.386 -0.393 ----- 0.532 2.147 1.197 RESID 52 (P): ----- -0.018 0.650 2.059 -0.178 ----- RESID 53 (A): 3.512 -0.442 -0.241 2.040 -0.427 -0.559 RESID 54 (D): -6.553 0.029 -0.557 -1.639 -1.431 0.113 RESID 55 (L): -0.930 0.051 0.769 0.192 0.419 -0.425 RESID 56 (T): -1.593 0.761 0.843 -0.584 0.988 0.311 RESID 57 (V): 2.214 -0.319 0.978 1.114 -0.149 0.720 RESID 58 (G): 0.403 ----- 1.659 0.948 ----- 1.628 RESID 59 (Q): 3.724 -0.360 1.849 1.478 -0.394 0.350 RESID 60 (F): 1.496 -0.133 0.013 3.172 -0.321 1.003 RESID 61 (V): -0.261 -0.107 -0.350 0.560 -0.106 1.031 RESID 62 (Y): -0.423 -0.166 1.464 1.518 0.114 -0.722 RESID 63 (V): 1.667 0.054 0.684 1.418 -1.174 -0.325 RESID 64 (I): -0.362 -0.245 -0.309 1.685 0.576 -0.312 RESID 65 (R): 0.387 -0.674 0.749 2.765 0.074 0.121 RESID 66 (K): -2.535 -0.223 0.686 -0.202 -0.701 -0.441 RESID 67 (R): -0.624 0.025 -0.369 -0.659 -0.060 -0.044 RESID 68 (I): -0.743 0.210 -0.868 -0.080 0.782 0.478 RESID 69 (M): 5.553 -0.172 0.595 0.142 -0.764 0.342 RESID 70 (L): 0.982 0.337 ----- -1.924 2.333 -0.113 RESID 71 (P): ----- -0.130 ----- 1.118 0.204 ----- RESID 72 (P): ----- -0.250 0.475 0.673 -0.060 ----- RESID 73 (E): -0.904 -0.163 -0.051 1.545 -0.960 0.553 RESID 74 (K): 2.369 -0.069 0.315 -0.021 -3.036 0.307 RESID 75 (A): 7.274 -0.458 0.667 1.199 -0.422 0.130 RESID 76 (I): -4.593 0.073 -0.986 -1.586 0.165 -0.432 RESID 77 (F): -1.479 -0.261 -0.104 0.416 0.125 -0.304 RESID 78 (I): -4.582 0.921 -1.318 -2.183 1.991 -0.785 RESID 79 (F): -6.244 0.424 1.954 -0.684 1.354 0.211 RESID 80 (V): -6.232 -0.031 0.597 -0.524 1.367 0.681 RESID 81 (N): 0.631 -0.111 -0.463 1.036 0.550 0.347 RESID 82 (D): 2.468 -0.077 -0.454 -0.202 -0.146 0.040 RESID 83 (T): -3.078 0.077 -1.284 -0.682 1.915 0.711 RESID 84 (L): -5.089 0.433 ----- -0.882 0.647 -0.227 RESID 85 (P): ----- 0.094 ----- -0.303 -0.520 ----- RESID 86 (P): ----- 0.070 1.123 -0.011 -0.455 ----- RESID 87 (T): 7.007 -0.478 -0.508 1.011 -0.254 0.238 RESID 88 (A): -3.400 0.092 -0.359 -0.069 1.803 -0.083 RESID 89 (A): -1.847 -0.134 0.089 1.612 2.212 -0.633 RESID 90 (L): -2.837 0.485 1.400 -1.540 0.854 0.390 RESID 91 (M): -3.482 0.176 0.356 -1.322 -1.811 0.892 RESID 92 (S): -2.518 -0.207 0.373 -0.039 -1.380 0.256 RESID 93 (A): 3.556 0.047 2.107 0.926 -0.352 -1.088 RESID 94 (I): -0.071 0.147 1.234 -0.524 -1.897 0.183 RESID 95 (Y): 0.604 -0.232 -0.382 1.886 0.381 0.572 RESID 96 (Q): -2.233 -0.550 1.184 2.192 -0.400 -0.350 RESID 97 (E): -3.318 -0.220 1.167 1.210 0.223 -0.723 RESID 98 (H): -4.198 0.075 1.570 2.590 2.141 0.238 RESID 99 (K): 1.749 0.147 -0.679 1.017 -0.858 0.412 RESID 100 (D): 4.263 -0.138 1.324 1.976 0.078 1.159 RESID 101 (K): 5.487 -0.020 1.043 0.228 0.230 -0.182 RESID 102 (D): 5.758 -0.131 -0.045 1.105 -0.148 1.867 RESID 103 (G): -1.305 ----- 0.253 -0.205 ----- 0.255 RESID 104 (F): -0.457 0.195 -1.540 0.202 1.252 2.272 RESID 105 (L): -4.239 0.739 -2.197 -2.083 2.193 -0.239 RESID 106 (Y): 8.418 0.071 0.996 1.305 -2.528 0.570 RESID 107 (V): 1.697 -0.090 1.008 0.451 -0.637 0.687 RESID 108 (T): 4.631 1.256 0.381 -2.319 2.154 0.840 RESID 109 (Y): -7.206 0.762 -0.661 -0.384 3.435 -0.820 RESID 110 (S): -6.953 -0.097 -0.996 -0.182 -0.678 0.297 RESID 111 (G): 3.413 ----- -0.262 0.014 ----- -0.341 RESID 112 (E): -0.087 0.170 -0.969 0.875 1.930 0.690 RESID 113 (N): -5.389 -0.408 0.645 -0.927 -0.124 -0.525 RESID 114 (T): -3.385 -0.418 0.626 0.438 -0.509 -0.363 RESID 115 (F): 3.662 0.200 0.697 1.530 1.238 0.468 DATA CS_STAT_INFO N RMS: 3.826 ppm Count: 106 Average Difference: -0.383 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 118 Average Difference: -0.036 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 105 Average Difference: -0.128 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 115 Average Difference: -0.205 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 112 Average Difference: -0.175 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 106 Average Difference: -0.189 +/- 0.591 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.217 2.193 RESID 1 (M): HA 4.455 4.455 4.737 -0.282 RESID 1 (M): C 175.655 175.655 175.660 -0.005 RESID 1 (M): CA 55.438 55.438 55.493 -0.055 RESID 1 (M): CB 33.126 33.126 34.309 -1.183 RESID 1 (M): H 8.425 8.425 8.027 0.398 RESID 2 (K): N 123.656 123.656 116.588 7.068 RESID 2 (K): HA 4.326 4.326 4.717 -0.391 RESID 2 (K): C 176.266 176.266 176.145 0.121 RESID 2 (K): CA 56.348 56.348 56.123 0.224 RESID 2 (K): CB 33.219 33.219 34.410 -1.192 RESID 2 (K): H 8.512 8.512 8.282 0.230 RESID 3 (S): N 118.350 118.350 115.472 2.878 RESID 3 (S): HA 4.631 4.631 4.601 0.030 RESID 3 (S): C 175.421 175.421 174.597 0.824 RESID 3 (S): CA 57.629 57.629 58.470 -0.841 RESID 3 (S): CB 64.079 64.079 64.301 -0.222 RESID 3 (S): H 8.426 8.426 8.161 0.265 RESID 4 (T): N 127.775 127.775 115.041 12.734 RESID 4 (T): HA 4.482 4.482 4.437 0.045 RESID 4 (T): C 174.680 174.680 174.674 0.006 RESID 4 (T): CA 62.001 62.001 62.999 -0.998 RESID 4 (T): CB 70.137 70.137 69.455 0.682 RESID 4 (T): H 9.971 9.971 8.488 1.483 RESID 5 (F): N 123.021 123.021 121.674 1.347 RESID 5 (F): HA 4.125 4.125 4.601 -0.476 RESID 5 (F): C 177.064 177.064 175.702 1.362 RESID 5 (F): CA 63.041 63.041 58.950 4.091 RESID 5 (F): CB 40.828 40.828 39.470 1.358 RESID 5 (F): H 8.863 8.863 8.317 0.546 RESID 6 (K): N 114.006 114.006 118.581 -4.575 RESID 6 (K): HA 3.916 3.916 3.788 0.128 RESID 6 (K): C 177.535 177.535 176.447 1.088 RESID 6 (K): CA 60.026 60.026 57.229 2.797 RESID 6 (K): CB 33.611 33.611 32.079 1.532 RESID 6 (K): H 8.661 8.661 7.938 0.723 RESID 7 (S): N 111.149 111.149 112.737 -1.588 RESID 7 (S): HA 4.275 4.275 4.291 -0.016 RESID 7 (S): C 175.689 175.689 175.427 0.262 RESID 7 (S): CA 60.007 60.007 58.919 1.088 RESID 7 (S): CB 63.759 63.759 63.000 0.759 RESID 7 (S): H 7.552 7.552 7.810 -0.258 RESID 8 (E): N 122.296 122.296 120.855 1.441 RESID 8 (E): HA 3.818 3.818 4.204 -0.386 RESID 8 (E): C 176.068 176.068 176.203 -0.135 RESID 8 (E): CA 58.137 58.137 57.996 0.141 RESID 8 (E): CB 30.965 30.965 30.099 0.866 RESID 8 (E): H 7.924 7.924 7.905 0.019 RESID 9 (Y): N 115.131 115.131 116.126 -0.995 RESID 9 (Y): HA 5.066 5.066 4.942 0.124 RESID 9 (Y): CA 53.958 53.958 53.714 0.244 RESID 9 (Y): CB 41.055 41.055 37.781 3.274 RESID 9 (Y): H 7.052 7.052 7.089 -0.037 RESID 10 (P): HA 4.708 4.708 4.574 0.134 RESID 10 (P): C 177.384 177.384 177.095 0.289 RESID 10 (P): CA 62.279 62.279 61.804 0.475 RESID 10 (P): CB 33.087 33.087 32.754 0.333 RESID 11 (F): N 125.307 125.307 121.252 4.055 RESID 11 (F): HA 3.883 3.883 4.289 -0.406 RESID 11 (F): C 176.157 176.157 177.053 -0.896 RESID 11 (F): CA 63.156 63.156 61.742 1.415 RESID 11 (F): CB 39.935 39.935 39.348 0.587 RESID 11 (F): H 9.385 9.385 8.710 0.675 RESID 12 (E): N 115.356 115.356 117.711 -2.355 RESID 12 (E): HA 3.857 3.857 4.190 -0.333 RESID 12 (E): C 179.598 179.598 178.756 0.842 RESID 12 (E): CA 60.317 60.317 59.689 0.628 RESID 12 (E): CB 28.642 28.642 28.926 -0.284 RESID 12 (E): H 9.800 9.800 9.129 0.671 RESID 13 (K): N 118.194 118.194 119.604 -1.410 RESID 13 (K): HA 4.246 4.246 4.265 -0.019 RESID 13 (K): C 178.804 178.804 178.436 0.368 RESID 13 (K): CA 58.143 58.143 58.261 -0.118 RESID 13 (K): CB 32.770 32.770 32.582 0.188 RESID 13 (K): H 7.160 7.160 7.338 -0.178 RESID 14 (R): N 120.949 120.949 119.903 1.046 RESID 14 (R): HA 3.892 3.892 4.049 -0.157 RESID 14 (R): C 176.858 176.858 178.587 -1.729 RESID 14 (R): CA 61.520 61.520 58.729 2.791 RESID 14 (R): CB 32.840 32.840 29.605 3.235 RESID 14 (R): H 7.686 7.686 8.325 -0.639 RESID 15 (K): N 119.224 119.224 118.901 0.323 RESID 15 (K): HA 4.449 4.449 4.276 0.173 RESID 15 (K): C 177.796 177.796 177.939 -0.143 RESID 15 (K): CA 57.366 57.366 58.798 -1.432 RESID 15 (K): CB 32.529 32.529 31.848 0.681 RESID 15 (K): H 8.667 8.667 8.341 0.326 RESID 16 (A): N 117.777 117.777 121.311 -3.534 RESID 16 (A): HA 4.164 4.164 4.120 0.044 RESID 16 (A): C 180.641 180.641 179.644 0.997 RESID 16 (A): CA 54.627 54.627 54.635 -0.008 RESID 16 (A): CB 18.114 18.114 17.956 0.158 RESID 16 (A): H 7.305 7.305 7.694 -0.389 RESID 17 (E): N 119.934 119.934 118.533 1.401 RESID 17 (E): HA 4.695 4.695 4.169 0.526 RESID 17 (E): C 178.339 178.339 178.488 -0.149 RESID 17 (E): CA 58.173 58.173 58.893 -0.720 RESID 17 (E): CB 28.765 28.765 29.289 -0.524 RESID 17 (E): H 7.849 7.849 7.835 0.014 RESID 18 (S): N 117.685 117.685 114.042 3.643 RESID 18 (S): HA 3.542 3.542 4.293 -0.751 RESID 18 (S): C 178.206 178.206 176.979 1.227 RESID 18 (S): CA 62.108 62.108 60.950 1.158 RESID 18 (S): CB 59.839 59.839 62.562 -2.723 RESID 18 (S): H 8.785 8.785 7.980 0.805 RESID 19 (E): N 124.346 124.346 121.697 2.649 RESID 19 (E): HA 3.988 3.988 4.263 -0.275 RESID 19 (E): C 178.788 178.788 177.653 1.135 RESID 19 (E): CA 59.701 59.701 58.528 1.173 RESID 19 (E): CB 29.318 29.318 29.716 -0.398 RESID 19 (E): H 8.052 8.052 7.883 0.169 RESID 20 (R): N 122.089 122.089 117.941 4.148 RESID 20 (R): HA 4.093 4.093 4.393 -0.300 RESID 20 (R): C 179.458 179.458 178.953 0.505 RESID 20 (R): CA 59.500 59.500 57.422 2.078 RESID 20 (R): CB 30.412 30.412 31.339 -0.927 RESID 20 (R): H 7.958 7.958 7.652 0.306 RESID 21 (I): N 119.893 119.893 121.347 -1.454 RESID 21 (I): HA 3.623 3.623 3.741 -0.118 RESID 21 (I): C 176.842 176.842 176.686 0.156 RESID 21 (I): CA 65.145 65.145 64.799 0.346 RESID 21 (I): CB 38.195 38.195 37.736 0.459 RESID 21 (I): H 8.277 8.277 8.745 -0.468 RESID 22 (A): N 121.816 121.816 121.047 0.769 RESID 22 (A): HA 4.071 4.071 4.137 -0.066 RESID 22 (A): C 179.199 179.199 178.009 1.190 RESID 22 (A): CA 54.519 54.519 54.110 0.409 RESID 22 (A): CB 18.001 18.001 18.628 -0.627 RESID 22 (A): H 7.962 7.962 7.900 0.062 RESID 23 (D): N 114.866 114.866 116.830 -1.964 RESID 23 (D): HA 4.401 4.401 4.551 -0.150 RESID 23 (D): C 177.324 177.324 177.443 -0.119 RESID 23 (D): CA 56.248 56.248 54.830 1.418 RESID 23 (D): CB 42.193 42.193 41.556 0.637 RESID 23 (D): H 7.368 7.368 7.851 -0.483 RESID 24 (R): N 116.868 116.868 118.298 -1.430 RESID 24 (R): HA 3.922 3.922 4.095 -0.173 RESID 24 (R): C 176.266 176.266 176.723 -0.457 RESID 24 (R): CA 57.158 57.158 57.233 -0.075 RESID 24 (R): CB 31.477 31.477 31.749 -0.272 RESID 24 (R): H 7.815 7.815 7.439 0.376 RESID 25 (F): N 116.737 116.737 117.057 -0.320 RESID 25 (F): HA 5.084 5.084 5.013 0.071 RESID 25 (F): CA 54.304 54.304 54.903 -0.599 RESID 25 (F): CB 39.026 39.026 38.682 0.344 RESID 25 (F): H 8.658 8.658 7.983 0.675 RESID 26 (P): HA 4.503 4.503 4.378 0.125 RESID 26 (P): C 177.538 177.538 176.386 1.152 RESID 26 (P): CA 64.394 64.394 64.248 0.146 RESID 26 (P): CB 31.961 31.961 32.050 -0.089 RESID 27 (N): N 114.596 114.596 116.114 -1.518 RESID 27 (N): HA 4.725 4.725 4.719 0.006 RESID 27 (N): C 174.678 174.678 174.761 -0.083 RESID 27 (N): CA 52.868 52.868 52.089 0.779 RESID 27 (N): CB 38.331 38.331 37.694 0.637 RESID 27 (N): H 8.537 8.537 8.726 -0.189 RESID 28 (R): N 116.946 116.946 119.202 -2.256 RESID 28 (R): HA 4.769 4.769 4.565 0.204 RESID 28 (R): C 174.469 174.469 174.536 -0.067 RESID 28 (R): CA 52.948 52.948 54.584 -1.637 RESID 28 (R): CB 32.941 32.941 33.791 -0.850 RESID 28 (R): H 7.580 7.580 7.389 0.191 RESID 29 (I): N 121.854 121.854 120.465 1.389 RESID 29 (I): HA 4.098 4.098 3.855 0.243 RESID 29 (I): CA 55.558 55.558 57.255 -1.697 RESID 29 (I): CB 38.805 38.805 39.833 -1.028 RESID 29 (I): H 9.262 9.262 8.635 0.627 RESID 30 (P): HA 4.856 4.856 4.618 0.238 RESID 30 (P): C 174.121 174.121 175.831 -1.710 RESID 30 (P): CA 61.705 61.705 61.741 -0.036 RESID 30 (P): CB 30.966 30.966 32.009 -1.043 RESID 31 (V): N 127.197 127.197 121.007 6.190 RESID 31 (V): HA 4.997 4.997 4.501 0.496 RESID 31 (V): C 174.181 174.181 173.465 0.716 RESID 31 (V): CA 60.620 60.620 60.578 0.042 RESID 31 (V): CB 35.645 35.645 35.694 -0.049 RESID 31 (V): H 9.096 9.096 8.877 0.219 RESID 32 (I): N 127.157 127.157 125.482 1.675 RESID 32 (I): HA 4.917 4.917 4.723 0.194 RESID 32 (I): C 174.991 174.991 175.145 -0.154 RESID 32 (I): CA 56.589 56.589 58.118 -1.529 RESID 32 (I): CB 35.908 35.908 37.718 -1.810 RESID 32 (I): H 8.775 8.775 8.402 0.373 RESID 33 (C): N 129.280 129.280 127.865 1.415 RESID 33 (C): HA 5.559 5.559 4.698 0.861 RESID 33 (C): C 173.218 173.218 173.653 -0.435 RESID 33 (C): CA 57.121 57.121 58.901 -1.780 RESID 33 (C): CB 28.880 28.880 29.604 -0.724 RESID 33 (C): H 9.738 9.738 9.392 0.346 RESID 34 (E): N 124.130 124.130 124.886 -0.756 RESID 34 (E): HA 4.977 4.977 4.702 0.275 RESID 34 (E): C 174.190 174.190 174.154 0.036 RESID 34 (E): CA 54.308 54.308 54.849 -0.541 RESID 34 (E): CB 35.281 35.281 33.599 1.682 RESID 34 (E): H 8.531 8.531 8.083 0.448 RESID 35 (K): N 123.562 123.562 123.548 0.014 RESID 35 (K): HA 3.056 3.056 4.079 -1.023 RESID 35 (K): C 177.452 177.452 176.263 1.189 RESID 35 (K): CA 56.374 56.374 54.216 2.158 RESID 35 (K): CB 32.750 32.750 33.159 -0.409 RESID 35 (K): H 8.949 8.949 8.529 0.420 RESID 36 (A): N 129.494 129.494 129.469 0.025 RESID 36 (A): HA 4.163 4.163 4.107 0.056 RESID 36 (A): C 178.375 178.375 177.810 0.565 RESID 36 (A): CA 52.702 52.702 52.942 -0.240 RESID 36 (A): CB 18.673 18.673 19.398 -0.726 RESID 36 (A): H 8.561 8.561 7.773 0.788 RESID 37 (E): N 125.115 125.115 123.480 1.635 RESID 37 (E): HA 3.959 3.959 4.042 -0.083 RESID 37 (E): C 177.516 177.516 177.390 0.126 RESID 37 (E): CA 59.302 59.302 58.878 0.424 RESID 37 (E): CB 30.154 30.154 29.721 0.433 RESID 37 (E): H 8.648 8.648 8.139 0.509 RESID 38 (K): N 115.020 115.020 118.975 -3.955 RESID 38 (K): HA 4.188 4.188 4.083 0.105 RESID 38 (K): C 176.244 176.244 176.514 -0.270 RESID 38 (K): CA 56.564 56.564 56.947 -0.383 RESID 38 (K): CB 31.484 31.484 32.058 -0.574 RESID 38 (K): H 8.494 8.494 8.199 0.295 RESID 39 (S): N 113.091 113.091 113.683 -0.592 RESID 39 (S): HA 4.535 4.535 4.264 0.271 RESID 39 (S): C 174.896 174.896 174.225 0.671 RESID 39 (S): CA 57.985 57.985 58.502 -0.517 RESID 39 (S): CB 65.000 65.000 63.600 1.399 RESID 39 (S): H 7.346 7.346 7.822 -0.476 RESID 40 (D): N 127.375 127.375 121.596 5.779 RESID 40 (D): HA 4.782 4.782 4.811 -0.029 RESID 40 (D): C 175.205 175.205 175.680 -0.475 RESID 40 (D): CA 53.549 53.549 54.062 -0.513 RESID 40 (D): CB 39.916 39.916 41.039 -1.123 RESID 40 (D): H 8.744 8.744 8.433 0.311 RESID 41 (I): N 122.943 122.943 119.498 3.445 RESID 41 (I): HA 4.661 4.661 4.601 0.060 RESID 41 (I): CA 59.133 59.133 58.079 1.054 RESID 41 (I): CB 40.534 40.534 38.443 2.091 RESID 41 (I): H 7.649 7.649 7.466 0.183 RESID 42 (P): HA 4.414 4.414 4.524 -0.110 RESID 42 (P): C 175.952 175.952 176.252 -0.300 RESID 42 (P): CA 63.829 63.829 62.635 1.194 RESID 42 (P): CB 32.895 32.895 32.099 0.796 RESID 43 (E): N 120.369 120.369 123.112 -2.743 RESID 43 (E): HA 4.298 4.298 4.147 0.151 RESID 43 (E): C 175.316 175.316 175.809 -0.493 RESID 43 (E): CA 56.400 56.400 57.309 -0.908 RESID 43 (E): CB 31.282 31.282 30.519 0.763 RESID 43 (E): H 8.393 8.393 8.507 -0.114 RESID 44 (I): N 123.670 123.670 119.662 4.008 RESID 44 (I): HA 4.419 4.419 4.365 0.054 RESID 44 (I): C 174.786 174.786 176.300 -1.514 RESID 44 (I): CA 61.027 61.027 60.197 0.830 RESID 44 (I): CB 40.509 40.509 40.445 0.064 RESID 44 (I): H 8.067 8.067 8.420 -0.353 RESID 45 (D): N 123.340 123.340 122.736 0.604 RESID 45 (D): HA 4.412 4.412 4.412 0.000 RESID 45 (D): C 175.494 175.494 175.537 -0.043 RESID 45 (D): CA 55.467 55.467 57.421 -1.954 RESID 45 (D): CB 40.320 40.320 41.120 -0.800 RESID 45 (D): H 8.468 8.468 8.950 -0.482 RESID 46 (K): N 121.295 121.295 113.309 7.986 RESID 46 (K): HA 4.428 4.428 4.858 -0.430 RESID 46 (K): CA 56.020 56.020 54.312 1.708 RESID 46 (K): CB 34.644 34.644 35.286 -0.642 RESID 46 (K): H 7.319 7.319 7.720 -0.401 RESID 47 (R): N 124.949 124.949 120.782 4.167 RESID 47 (R): HA 5.271 5.271 4.915 0.356 RESID 47 (R): C 173.546 173.546 175.072 -1.526 RESID 47 (R): CA 55.581 55.581 55.453 0.128 RESID 47 (R): CB 32.992 32.992 30.393 2.599 RESID 47 (R): H 8.558 8.558 8.386 0.172 RESID 48 (K): N 122.812 122.812 122.792 0.020 RESID 48 (K): HA 5.030 5.030 4.394 0.636 RESID 48 (K): C 174.301 174.301 174.543 -0.242 RESID 48 (K): CA 55.042 55.042 56.129 -1.087 RESID 48 (K): CB 34.065 34.065 34.488 -0.423 RESID 48 (K): H 7.440 7.440 8.073 -0.633 RESID 49 (Y): N 124.842 124.842 124.918 -0.076 RESID 49 (Y): HA 4.721 4.721 4.573 0.148 RESID 49 (Y): C 173.674 173.674 173.890 -0.216 RESID 49 (Y): CA 57.192 57.192 57.604 -0.412 RESID 49 (Y): CB 43.123 43.123 42.350 0.773 RESID 49 (Y): H 9.590 9.590 9.427 0.163 RESID 50 (L): N 124.138 124.138 126.348 -2.210 RESID 50 (L): HA 4.753 4.753 4.656 0.097 RESID 50 (L): C 176.050 176.050 176.058 -0.008 RESID 50 (L): CA 53.158 53.158 53.468 -0.310 RESID 50 (L): CB 41.155 41.155 41.723 -0.568 RESID 50 (L): H 8.901 8.901 8.404 0.497 RESID 51 (V): N 123.181 123.181 120.326 2.855 RESID 51 (V): HA 3.948 3.948 4.585 -0.637 RESID 51 (V): CA 59.724 59.724 59.235 0.489 RESID 51 (V): CB 33.605 33.605 32.367 1.238 RESID 51 (V): H 8.513 8.513 8.098 0.415 RESID 52 (P): HA 4.305 4.305 4.355 -0.050 RESID 52 (P): C 176.607 176.607 176.044 0.563 RESID 52 (P): CA 63.950 63.950 62.048 1.902 RESID 52 (P): CB 32.163 32.163 32.451 -0.288 RESID 53 (A): N 123.771 123.771 120.013 3.758 RESID 53 (A): HA 3.720 3.720 4.228 -0.508 RESID 53 (A): C 176.409 176.409 176.790 -0.381 RESID 53 (A): CA 54.742 54.742 52.599 2.143 RESID 53 (A): CB 18.948 18.948 19.298 -0.350 RESID 53 (A): H 7.926 7.926 8.436 -0.510 RESID 54 (D): N 111.152 111.152 117.467 -6.315 RESID 54 (D): HA 4.621 4.621 4.696 -0.075 RESID 54 (D): C 175.823 175.823 175.551 0.272 RESID 54 (D): CA 52.744 52.744 54.116 -1.372 RESID 54 (D): CB 39.861 39.861 41.183 -1.322 RESID 54 (D): H 8.106 8.106 7.983 0.123 RESID 55 (L): N 121.263 121.263 121.862 -0.599 RESID 55 (L): HA 4.351 4.351 4.435 -0.084 RESID 55 (L): C 177.459 177.459 176.763 0.696 RESID 55 (L): CA 55.472 55.472 55.144 0.328 RESID 55 (L): CB 43.593 43.593 42.868 0.725 RESID 55 (L): H 7.295 7.295 7.810 -0.515 RESID 56 (T): N 114.222 114.222 116.554 -2.332 RESID 56 (T): HA 5.233 5.233 4.525 0.708 RESID 56 (T): C 176.538 176.538 175.691 0.847 RESID 56 (T): CA 60.318 60.318 60.581 -0.263 RESID 56 (T): CB 71.303 71.303 70.995 0.308 RESID 56 (T): H 8.476 8.476 8.181 0.295 RESID 57 (V): N 122.331 122.331 119.951 2.380 RESID 57 (V): HA 3.738 3.738 4.006 -0.268 RESID 57 (V): C 178.743 178.743 177.659 1.084 RESID 57 (V): CA 66.797 66.797 66.376 0.421 RESID 57 (V): CB 31.801 31.801 31.845 -0.044 RESID 57 (V): H 8.806 8.806 8.022 0.784 RESID 58 (G): N 105.470 105.470 104.967 0.503 RESID 58 (G): C 176.924 176.924 175.969 0.955 RESID 58 (G): CA 47.317 47.317 47.053 0.264 RESID 58 (G): H 9.381 9.381 8.093 1.288 RESID 59 (Q): N 121.492 121.492 118.607 2.885 RESID 59 (Q): HA 4.166 4.166 4.443 -0.277 RESID 59 (Q): C 178.605 178.605 177.375 1.230 RESID 59 (Q): CA 58.764 58.764 56.787 1.977 RESID 59 (Q): CB 29.129 29.129 29.320 -0.191 RESID 59 (Q): H 8.027 8.027 7.704 0.323 RESID 60 (F): N 122.595 122.595 121.279 1.316 RESID 60 (F): HA 4.291 4.291 4.300 -0.009 RESID 60 (F): C 176.690 176.690 177.160 -0.470 RESID 60 (F): CA 61.502 61.502 60.282 1.220 RESID 60 (F): CB 39.155 39.155 39.364 -0.209 RESID 60 (F): H 8.522 8.522 7.972 0.550 RESID 61 (V): N 118.720 118.720 119.874 -1.154 RESID 61 (V): HA 3.070 3.070 3.145 -0.075 RESID 61 (V): C 176.872 176.872 176.760 0.112 RESID 61 (V): CA 67.040 67.040 66.680 0.361 RESID 61 (V): CB 31.119 31.119 31.268 -0.149 RESID 61 (V): H 8.705 8.705 8.276 0.429 RESID 62 (Y): N 118.462 118.462 118.554 -0.092 RESID 62 (Y): HA 3.987 3.987 4.070 -0.083 RESID 62 (Y): C 177.325 177.325 175.920 1.405 RESID 62 (Y): CA 61.685 61.685 60.290 1.395 RESID 62 (Y): CB 37.906 37.906 37.706 0.200 RESID 62 (Y): H 7.373 7.373 8.155 -0.782 RESID 63 (V): N 119.137 119.137 116.359 2.778 RESID 63 (V): HA 3.342 3.342 3.221 0.121 RESID 63 (V): C 178.326 178.326 177.458 0.868 RESID 63 (V): CA 66.615 66.615 64.381 2.234 RESID 63 (V): CB 31.157 31.157 31.980 -0.823 RESID 63 (V): H 7.376 7.376 7.401 -0.025 RESID 64 (I): N 118.858 118.858 121.406 -2.548 RESID 64 (I): HA 3.279 3.279 3.614 -0.335 RESID 64 (I): C 177.653 177.653 178.283 -0.630 RESID 64 (I): CA 63.682 63.682 62.433 1.249 RESID 64 (I): CB 36.150 36.150 36.193 -0.043 RESID 64 (I): H 7.366 7.366 7.549 -0.183 RESID 65 (R): N 118.729 118.729 118.590 0.139 RESID 65 (R): HA 3.397 3.397 3.962 -0.565 RESID 65 (R): C 178.284 178.284 177.579 0.705 RESID 65 (R): CA 60.078 60.078 58.205 1.873 RESID 65 (R): CB 30.022 30.022 29.835 0.187 RESID 65 (R): H 8.463 8.463 8.384 0.079 RESID 66 (K): N 116.643 116.643 118.117 -1.474 RESID 66 (K): HA 3.951 3.951 4.102 -0.151 RESID 66 (K): C 178.989 178.989 178.359 0.630 RESID 66 (K): CA 58.347 58.347 58.467 -0.120 RESID 66 (K): CB 31.938 31.938 32.315 -0.377 RESID 66 (K): H 7.536 7.536 7.371 0.165 RESID 67 (R): N 119.051 119.051 118.988 0.063 RESID 67 (R): HA 4.104 4.104 4.066 0.038 RESID 67 (R): C 178.122 178.122 178.214 -0.092 RESID 67 (R): CA 58.182 58.182 58.645 -0.463 RESID 67 (R): CB 30.273 30.273 30.586 -0.313 RESID 67 (R): H 7.783 7.783 7.563 0.220 RESID 68 (I): N 112.456 112.456 112.113 0.343 RESID 68 (I): HA 4.223 4.223 4.300 -0.077 RESID 68 (I): C 174.568 174.568 175.096 -0.528 RESID 68 (I): CA 61.502 61.502 60.514 0.988 RESID 68 (I): CB 38.643 38.643 38.393 0.250 RESID 68 (I): H 7.675 7.675 7.133 0.542 RESID 69 (M): N 118.509 118.509 114.351 4.158 RESID 69 (M): HA 3.982 3.982 4.063 -0.081 RESID 69 (M): C 175.482 175.482 174.945 0.537 RESID 69 (M): CA 55.811 55.811 56.110 -0.299 RESID 69 (M): CB 29.392 29.392 30.038 -0.646 RESID 69 (M): H 7.805 7.805 7.584 0.221 RESID 70 (L): N 121.952 121.952 121.218 0.734 RESID 70 (L): HA 4.603 4.603 4.255 0.348 RESID 70 (L): CA 52.560 52.560 54.522 -1.962 RESID 70 (L): CB 44.045 44.045 41.727 2.318 RESID 70 (L): H 7.493 7.493 7.447 0.046 RESID 71 (P): HA 4.678 4.678 4.804 -0.126 RESID 71 (P): CA 62.124 62.124 61.048 1.076 RESID 71 (P): CB 31.307 31.307 31.067 0.240 RESID 72 (P): HA 4.123 4.123 4.388 -0.265 RESID 72 (P): C 177.052 177.052 176.657 0.395 RESID 72 (P): CA 64.924 64.924 64.222 0.702 RESID 72 (P): CB 32.049 32.049 32.063 -0.014 RESID 73 (E): N 115.091 115.091 116.456 -1.365 RESID 73 (E): HA 4.181 4.181 4.286 -0.105 RESID 73 (E): C 176.459 176.459 176.569 -0.110 RESID 73 (E): CA 57.774 57.774 56.685 1.089 RESID 73 (E): CB 28.321 28.321 29.017 -0.696 RESID 73 (E): H 9.065 9.065 8.678 0.387 RESID 74 (K): N 121.755 121.755 119.339 2.416 RESID 74 (K): HA 4.520 4.520 4.540 -0.020 RESID 74 (K): C 174.789 174.789 174.570 0.219 RESID 74 (K): CA 54.789 54.789 54.934 -0.145 RESID 74 (K): CB 32.882 32.882 35.371 -2.489 RESID 74 (K): H 7.797 7.797 7.489 0.308 RESID 75 (A): N 127.848 127.848 121.580 6.268 RESID 75 (A): HA 4.072 4.072 4.688 -0.616 RESID 75 (A): C 175.710 175.710 174.906 0.804 RESID 75 (A): CA 52.226 52.226 50.638 1.588 RESID 75 (A): CB 20.956 20.956 21.551 -0.595 RESID 75 (A): H 8.410 8.410 8.330 0.080 RESID 76 (I): N 114.298 114.298 119.052 -4.754 RESID 76 (I): HA 4.593 4.593 4.731 -0.138 RESID 76 (I): C 172.379 172.379 173.486 -1.107 RESID 76 (I): CA 59.699 59.699 60.875 -1.176 RESID 76 (I): CB 41.218 41.218 41.486 -0.268 RESID 76 (I): H 7.193 7.193 7.633 -0.440 RESID 77 (F): N 124.094 124.094 125.309 -1.215 RESID 77 (F): HA 4.556 4.556 4.896 -0.340 RESID 77 (F): C 174.359 174.359 174.624 -0.265 RESID 77 (F): CA 56.596 56.596 56.412 0.184 RESID 77 (F): CB 42.370 42.370 42.537 -0.167 RESID 77 (F): H 8.931 8.931 8.829 0.102 RESID 78 (I): N 117.724 117.724 122.053 -4.329 RESID 78 (I): HA 5.233 5.233 4.306 0.927 RESID 78 (I): C 173.334 173.334 174.479 -1.145 RESID 78 (I): CA 58.130 58.130 60.632 -2.502 RESID 78 (I): CB 39.360 39.360 37.391 1.969 RESID 78 (I): H 8.025 8.025 8.838 -0.813 RESID 79 (F): N 121.084 121.084 127.692 -6.608 RESID 79 (F): HA 5.365 5.365 4.823 0.542 RESID 79 (F): C 176.270 176.270 174.311 1.959 RESID 79 (F): CA 55.948 55.948 56.834 -0.886 RESID 79 (F): CB 42.763 42.763 41.560 1.203 RESID 79 (F): H 9.210 9.210 9.045 0.165 RESID 80 (V): N 117.974 117.974 123.775 -5.801 RESID 80 (V): HA 4.520 4.520 4.482 0.038 RESID 80 (V): C 175.699 175.699 175.611 0.088 RESID 80 (V): CA 60.484 60.484 61.688 -1.204 RESID 80 (V): CB 34.263 34.263 32.533 1.730 RESID 80 (V): H 8.832 8.832 8.127 0.705 RESID 81 (N): N 127.615 127.615 125.735 1.880 RESID 81 (N): HA 4.339 4.339 4.441 -0.102 RESID 81 (N): C 174.036 174.036 174.204 -0.168 RESID 81 (N): CA 55.231 55.231 54.335 0.896 RESID 81 (N): CB 37.408 37.408 37.616 -0.208 RESID 81 (N): H 9.689 9.689 9.292 0.397 RESID 82 (D): N 112.699 112.699 111.608 1.091 RESID 82 (D): HA 4.135 4.135 4.300 -0.165 RESID 82 (D): C 174.560 174.560 174.745 -0.185 RESID 82 (D): CA 55.638 55.638 55.480 0.159 RESID 82 (D): CB 39.564 39.564 39.435 0.129 RESID 82 (D): H 8.772 8.772 8.523 0.249 RESID 83 (T): N 112.567 112.567 114.896 -2.329 RESID 83 (T): HA 4.715 4.715 4.660 0.055 RESID 83 (T): C 172.200 172.200 173.635 -1.435 RESID 83 (T): CA 60.868 60.868 61.711 -0.843 RESID 83 (T): CB 72.206 72.206 70.751 1.456 RESID 83 (T): H 8.080 8.080 7.485 0.595 RESID 84 (L): N 125.810 125.810 131.005 -5.195 RESID 84 (L): HA 5.127 5.127 4.686 0.441 RESID 84 (L): CA 51.927 51.927 52.958 -1.030 RESID 84 (L): CB 42.779 42.779 42.068 0.711 RESID 84 (L): H 8.520 8.520 8.687 -0.167 RESID 85 (P): HA 4.835 4.835 4.745 0.090 RESID 85 (P): CA 60.910 60.910 61.252 -0.342 RESID 85 (P): CB 30.852 30.852 31.085 -0.233 RESID 86 (P): HA 4.577 4.577 4.527 0.050 RESID 86 (P): C 177.830 177.830 176.750 1.080 RESID 86 (P): CA 62.424 62.424 62.475 -0.051 RESID 86 (P): CB 31.910 31.910 32.201 -0.291 RESID 87 (T): N 114.642 114.642 107.644 6.998 RESID 87 (T): HA 3.802 3.802 4.357 -0.555 RESID 87 (T): C 175.702 175.702 175.909 -0.207 RESID 87 (T): CA 65.079 65.079 64.242 0.837 RESID 87 (T): CB 68.818 68.818 69.027 -0.209 RESID 87 (T): H 8.291 8.291 8.069 0.222 RESID 88 (A): N 119.706 119.706 122.967 -3.261 RESID 88 (A): HA 4.420 4.420 4.329 0.091 RESID 88 (A): C 177.690 177.690 178.153 -0.463 RESID 88 (A): CA 52.118 52.118 52.332 -0.214 RESID 88 (A): CB 19.334 19.334 17.471 1.863 RESID 88 (A): H 8.031 8.031 8.125 -0.094 RESID 89 (A): N 120.388 120.388 122.181 -1.793 RESID 89 (A): HA 4.179 4.179 4.252 -0.073 RESID 89 (A): C 176.520 176.520 176.504 0.016 RESID 89 (A): CA 52.454 52.454 51.043 1.411 RESID 89 (A): CB 19.301 19.301 17.011 2.290 RESID 89 (A): H 7.465 7.465 8.123 -0.658 RESID 90 (L): N 119.307 119.307 122.348 -3.041 RESID 90 (L): HA 4.490 4.490 3.965 0.525 RESID 90 (L): C 179.555 179.555 177.932 1.623 RESID 90 (L): CA 54.578 54.578 56.042 -1.464 RESID 90 (L): CB 42.689 42.689 41.658 1.031 RESID 90 (L): H 8.458 8.458 8.437 0.021 RESID 91 (M): N 121.586 121.586 124.612 -3.026 RESID 91 (M): HA 4.231 4.231 3.858 0.373 RESID 91 (M): C 178.860 178.860 178.470 0.390 RESID 91 (M): CA 56.938 56.938 59.330 -2.392 RESID 91 (M): CB 29.372 29.372 31.618 -2.246 RESID 91 (M): H 9.203 9.203 8.428 0.775 RESID 92 (S): N 112.826 112.826 115.032 -2.206 RESID 92 (S): HA 3.978 3.978 4.142 -0.164 RESID 92 (S): C 176.318 176.318 176.315 0.003 RESID 92 (S): CA 60.871 60.871 61.438 -0.567 RESID 92 (S): CB 61.575 61.575 62.955 -1.380 RESID 92 (S): H 8.717 8.717 8.366 0.351 RESID 93 (A): N 126.735 126.735 123.655 3.080 RESID 93 (A): HA 4.357 4.357 4.142 0.215 RESID 93 (A): C 180.789 180.789 179.101 1.688 RESID 93 (A): CA 54.841 54.841 54.473 0.368 RESID 93 (A): CB 18.603 18.603 18.456 0.147 RESID 93 (A): H 7.058 7.058 7.946 -0.888 RESID 94 (I): N 118.720 118.720 116.726 1.994 RESID 94 (I): HA 4.063 4.063 3.898 0.165 RESID 94 (I): C 178.326 178.326 177.105 1.221 RESID 94 (I): CA 62.755 62.755 62.614 0.141 RESID 94 (I): CB 36.410 36.410 38.190 -1.780 RESID 94 (I): H 7.872 7.872 7.725 0.147 RESID 95 (Y): N 120.697 120.697 119.804 0.893 RESID 95 (Y): HA 4.007 4.007 4.229 -0.222 RESID 95 (Y): C 176.022 176.022 175.759 0.263 RESID 95 (Y): CA 62.187 62.187 59.782 2.405 RESID 95 (Y): CB 39.093 39.093 38.692 0.401 RESID 95 (Y): H 8.841 8.841 8.364 0.477 RESID 96 (Q): N 114.982 114.982 117.717 -2.735 RESID 96 (Q): HA 3.778 3.778 4.102 -0.324 RESID 96 (Q): C 177.250 177.250 175.915 1.335 RESID 96 (Q): CA 58.719 58.719 56.265 2.454 RESID 96 (Q): CB 28.286 28.286 29.381 -1.095 RESID 96 (Q): H 7.757 7.757 7.735 0.022 RESID 97 (E): N 114.340 114.340 117.392 -3.052 RESID 97 (E): HA 4.099 4.099 4.318 -0.219 RESID 97 (E): C 178.140 178.140 176.965 1.175 RESID 97 (E): CA 57.886 57.886 56.629 1.257 RESID 97 (E): CB 31.589 31.589 31.160 0.429 RESID 97 (E): H 7.117 7.117 7.539 -0.422 RESID 98 (H): N 113.377 113.377 116.994 -3.617 RESID 98 (H): HA 4.829 4.829 4.854 -0.025 RESID 98 (H): C 175.856 175.856 174.061 1.795 RESID 98 (H): CA 56.738 56.738 54.473 2.265 RESID 98 (H): CB 32.930 32.930 31.493 1.437 RESID 98 (H): H 8.247 8.247 7.893 0.354 RESID 99 (K): N 120.905 120.905 119.604 1.301 RESID 99 (K): HA 3.994 3.994 4.210 -0.216 RESID 99 (K): C 174.832 174.832 176.095 -1.263 RESID 99 (K): CA 57.693 57.693 56.285 1.407 RESID 99 (K): CB 31.703 31.703 32.575 -0.873 RESID 99 (K): H 8.065 8.065 7.569 0.496 RESID 100 (D): N 124.188 124.188 120.938 3.250 RESID 100 (D): HA 4.765 4.765 4.931 -0.166 RESID 100 (D): C 177.692 177.692 176.526 1.166 RESID 100 (D): CA 54.030 54.030 51.996 2.034 RESID 100 (D): CB 43.429 43.429 43.715 -0.286 RESID 100 (D): H 9.027 9.027 8.147 0.880 RESID 101 (K): N 125.898 125.898 119.252 6.646 RESID 101 (K): HA 4.239 4.239 4.172 0.067 RESID 101 (K): C 178.053 178.053 177.536 0.517 RESID 101 (K): CA 59.482 59.482 59.465 0.017 RESID 101 (K): CB 32.821 32.821 32.605 0.216 RESID 101 (K): H 8.678 8.678 8.891 -0.213 RESID 102 (D): N 119.326 119.326 114.812 4.514 RESID 102 (D): HA 4.127 4.127 4.481 -0.354 RESID 102 (D): C 176.833 176.833 177.276 -0.443 RESID 102 (D): CA 54.666 54.666 54.770 -0.104 RESID 102 (D): CB 39.848 39.848 40.165 -0.317 RESID 102 (D): H 10.276 10.276 8.700 1.576 RESID 103 (G): N 106.059 106.059 106.267 -0.208 RESID 103 (G): C 174.655 174.655 174.541 0.114 RESID 103 (G): CA 45.319 45.319 45.169 0.150 RESID 103 (G): H 8.173 8.173 7.851 0.322 RESID 104 (F): N 121.781 121.781 122.110 -0.329 RESID 104 (F): HA 4.682 4.682 4.393 0.289 RESID 104 (F): C 174.830 174.830 175.830 -1.000 RESID 104 (F): CA 59.377 59.377 59.737 -0.360 RESID 104 (F): CB 39.938 39.938 39.425 0.513 RESID 104 (F): H 9.600 9.600 8.234 1.366 RESID 105 (L): N 119.929 119.929 121.083 -1.154 RESID 105 (L): HA 4.897 4.897 4.598 0.299 RESID 105 (L): C 173.947 173.947 176.226 -2.279 RESID 105 (L): CA 53.463 53.463 54.369 -0.906 RESID 105 (L): CB 45.066 45.066 43.889 1.177 RESID 105 (L): H 8.376 8.376 7.922 0.454 RESID 106 (Y): N 127.637 127.637 119.419 8.218 RESID 106 (Y): HA 4.992 4.992 5.169 -0.177 RESID 106 (Y): C 176.099 176.099 175.063 1.036 RESID 106 (Y): CA 58.893 58.893 57.595 1.298 RESID 106 (Y): CB 38.140 38.140 40.153 -2.013 RESID 106 (Y): H 9.124 9.124 8.773 0.351 RESID 107 (V): N 121.630 121.630 120.192 1.438 RESID 107 (V): HA 5.135 5.135 5.044 0.091 RESID 107 (V): C 175.722 175.722 174.651 1.071 RESID 107 (V): CA 59.587 59.587 59.121 0.466 RESID 107 (V): CB 34.787 34.787 35.062 -0.275 RESID 107 (V): H 9.560 9.560 8.825 0.735 RESID 108 (T): N 119.845 119.845 114.709 5.136 RESID 108 (T): HA 6.155 6.155 5.138 1.017 RESID 108 (T): C 174.158 174.158 173.859 0.299 RESID 108 (T): CA 59.869 59.869 62.242 -2.373 RESID 108 (T): CB 72.268 72.268 70.512 1.756 RESID 108 (T): H 9.061 9.061 8.340 0.721 RESID 109 (Y): N 119.706 119.706 126.348 -6.642 RESID 109 (Y): HA 6.332 6.332 5.794 0.538 RESID 109 (Y): C 173.366 173.366 174.349 -0.983 RESID 109 (Y): CA 54.655 54.655 54.913 -0.258 RESID 109 (Y): CB 42.250 42.250 39.600 2.650 RESID 109 (Y): H 8.461 8.461 9.420 -0.959 RESID 110 (S): N 112.907 112.907 120.064 -7.157 RESID 110 (S): HA 4.745 4.745 4.770 -0.025 RESID 110 (S): C 173.692 173.692 174.941 -1.249 RESID 110 (S): CA 56.044 56.044 56.409 -0.365 RESID 110 (S): CB 66.177 66.177 67.094 -0.917 RESID 110 (S): H 9.089 9.089 8.728 0.361 RESID 111 (G): N 111.054 111.054 110.686 0.368 RESID 111 (G): C 173.331 173.331 173.899 -0.568 RESID 111 (G): CA 45.341 45.341 46.390 -1.049 RESID 111 (G): H 8.443 8.443 9.052 -0.609 RESID 112 (E): N 118.801 118.801 120.201 -1.400 RESID 112 (E): HA 4.660 4.660 4.570 0.090 RESID 112 (E): C 174.538 174.538 176.048 -1.510 RESID 112 (E): CA 55.642 55.642 54.815 0.827 RESID 112 (E): CB 32.930 32.930 31.055 1.875 RESID 112 (E): H 8.413 8.413 7.858 0.555 RESID 113 (N): N 118.152 118.152 120.455 -2.303 RESID 113 (N): HA 4.187 4.187 4.632 -0.445 RESID 113 (N): C 175.011 175.011 174.324 0.687 RESID 113 (N): CA 51.910 51.910 52.523 -0.613 RESID 113 (N): CB 36.865 36.865 37.083 -0.218 RESID 113 (N): H 8.207 8.207 8.874 -0.667 RESID 114 (T): N 112.887 112.887 116.048 -3.161 RESID 114 (T): HA 4.190 4.190 4.566 -0.376 RESID 114 (T): C 173.575 173.575 172.874 0.701 RESID 114 (T): CA 61.149 61.149 60.667 0.482 RESID 114 (T): CB 69.859 69.859 70.318 -0.459 RESID 114 (T): H 7.411 7.411 7.668 -0.257 RESID 115 (F): N 121.474 121.474 117.866 3.608 RESID 115 (F): HA 4.451 4.451 4.321 0.130 RESID 115 (F): C 175.078 175.078 174.345 0.733 RESID 115 (F): CA 57.681 57.681 55.847 1.833 RESID 115 (F): CB 39.569 39.569 38.340 1.229 RESID 115 (F): H 8.021 8.021 7.522 0.499 N HA C CA CB H RESID 2 (K): 7.068 -0.391 0.121 0.224 -1.192 0.230 RESID 3 (S): 2.878 0.030 0.824 -0.841 -0.222 0.265 RESID 4 (T): 12.734 0.045 0.006 -0.998 0.682 1.483 RESID 5 (F): 1.347 -0.476 1.362 4.091 1.358 0.546 RESID 6 (K): -4.575 0.128 1.088 2.797 1.532 0.723 RESID 7 (S): -1.588 -0.016 0.262 1.088 0.759 -0.258 RESID 8 (E): 1.441 -0.386 -0.135 0.141 0.866 0.019 RESID 9 (Y): -0.995 0.124 ----- 0.244 3.274 -0.037 RESID 10 (P): ----- 0.134 0.289 0.475 0.333 ----- RESID 11 (F): 4.055 -0.406 -0.896 1.415 0.587 0.675 RESID 12 (E): -2.355 -0.333 0.842 0.628 -0.284 0.671 RESID 13 (K): -1.410 -0.019 0.368 -0.118 0.188 -0.178 RESID 14 (R): 1.046 -0.157 -1.729 2.791 3.235 -0.639 RESID 15 (K): 0.323 0.173 -0.143 -1.432 0.681 0.326 RESID 16 (A): -3.534 0.044 0.997 -0.008 0.158 -0.389 RESID 17 (E): 1.401 0.526 -0.149 -0.720 -0.524 0.014 RESID 18 (S): 3.643 -0.751 1.227 1.158 -2.723 0.805 RESID 19 (E): 2.649 -0.275 1.135 1.173 -0.398 0.169 RESID 20 (R): 4.148 -0.300 0.505 2.078 -0.927 0.306 RESID 21 (I): -1.454 -0.118 0.156 0.346 0.459 -0.468 RESID 22 (A): 0.769 -0.066 1.190 0.409 -0.627 0.062 RESID 23 (D): -1.964 -0.150 -0.119 1.418 0.637 -0.483 RESID 24 (R): -1.430 -0.173 -0.457 -0.075 -0.272 0.376 RESID 25 (F): -0.320 0.071 ----- -0.599 0.344 0.675 RESID 26 (P): ----- 0.125 1.152 0.146 -0.089 ----- RESID 27 (N): -1.518 0.006 -0.083 0.779 0.637 -0.189 RESID 28 (R): -2.256 0.204 -0.067 -1.637 -0.850 0.191 RESID 29 (I): 1.389 0.243 ----- -1.697 -1.028 0.627 RESID 30 (P): ----- 0.238 -1.710 -0.036 -1.043 ----- RESID 31 (V): 6.190 0.496 0.716 0.042 -0.049 0.219 RESID 32 (I): 1.675 0.194 -0.154 -1.529 -1.810 0.373 RESID 33 (C): 1.415 0.861 -0.435 -1.780 -0.724 0.346 RESID 34 (E): -0.756 0.275 0.036 -0.541 1.682 0.448 RESID 35 (K): 0.014 -1.023 1.189 2.158 -0.409 0.420 RESID 36 (A): 0.025 0.056 0.565 -0.240 -0.726 0.788 RESID 37 (E): 1.635 -0.083 0.126 0.424 0.433 0.509 RESID 38 (K): -3.955 0.105 -0.270 -0.383 -0.574 0.295 RESID 39 (S): -0.592 0.271 0.671 -0.517 1.399 -0.476 RESID 40 (D): 5.779 -0.029 -0.475 -0.513 -1.123 0.311 RESID 41 (I): 3.445 0.060 ----- 1.054 2.091 0.183 RESID 42 (P): ----- -0.110 -0.300 1.194 0.796 ----- RESID 43 (E): -2.743 0.151 -0.493 -0.908 0.763 -0.114 RESID 44 (I): 4.008 0.054 -1.514 0.830 0.064 -0.353 RESID 45 (D): 0.604 0.000 -0.043 -1.954 -0.800 -0.482 RESID 46 (K): 7.986 -0.430 ----- 1.708 -0.642 -0.401 RESID 47 (R): 4.167 0.356 -1.526 0.128 2.599 0.172 RESID 48 (K): 0.020 0.636 -0.242 -1.087 -0.423 -0.633 RESID 49 (Y): -0.076 0.148 -0.216 -0.412 0.773 0.163 RESID 50 (L): -2.210 0.097 -0.008 -0.310 -0.568 0.497 RESID 51 (V): 2.855 -0.637 ----- 0.489 1.238 0.415 RESID 52 (P): ----- -0.050 0.563 1.902 -0.288 ----- RESID 53 (A): 3.758 -0.508 -0.381 2.143 -0.350 -0.510 RESID 54 (D): -6.315 -0.075 0.272 -1.372 -1.322 0.123 RESID 55 (L): -0.599 -0.084 0.696 0.328 0.725 -0.515 RESID 56 (T): -2.332 0.708 0.847 -0.263 0.308 0.295 RESID 57 (V): 2.380 -0.268 1.084 0.421 -0.044 0.784 RESID 58 (G): 0.503 ----- 0.955 0.264 ----- 1.288 RESID 59 (Q): 2.885 -0.277 1.230 1.977 -0.191 0.323 RESID 60 (F): 1.316 -0.009 -0.470 1.220 -0.209 0.550 RESID 61 (V): -1.154 -0.075 0.112 0.361 -0.149 0.429 RESID 62 (Y): -0.092 -0.083 1.405 1.395 0.200 -0.782 RESID 63 (V): 2.778 0.121 0.868 2.234 -0.823 -0.025 RESID 64 (I): -2.548 -0.335 -0.630 1.249 -0.043 -0.183 RESID 65 (R): 0.139 -0.565 0.705 1.873 0.187 0.079 RESID 66 (K): -1.474 -0.151 0.630 -0.120 -0.377 0.165 RESID 67 (R): 0.063 0.038 -0.092 -0.463 -0.313 0.220 RESID 68 (I): 0.343 -0.077 -0.528 0.988 0.250 0.542 RESID 69 (M): 4.158 -0.081 0.537 -0.299 -0.646 0.221 RESID 70 (L): 0.734 0.348 ----- -1.962 2.318 0.046 RESID 71 (P): ----- -0.126 ----- 1.076 0.240 ----- RESID 72 (P): ----- -0.265 0.395 0.702 -0.014 ----- RESID 73 (E): -1.365 -0.105 -0.110 1.089 -0.696 0.387 RESID 74 (K): 2.416 -0.020 0.219 -0.145 -2.489 0.308 RESID 75 (A): 6.268 -0.616 0.804 1.588 -0.595 0.080 RESID 76 (I): -4.754 -0.138 -1.107 -1.176 -0.268 -0.440 RESID 77 (F): -1.215 -0.340 -0.265 0.184 -0.167 0.102 RESID 78 (I): -4.329 0.927 -1.145 -2.502 1.969 -0.813 RESID 79 (F): -6.608 0.542 1.959 -0.886 1.203 0.165 RESID 80 (V): -5.801 0.038 0.088 -1.204 1.730 0.705 RESID 81 (N): 1.880 -0.102 -0.168 0.896 -0.208 0.397 RESID 82 (D): 1.091 -0.165 -0.185 0.159 0.129 0.249 RESID 83 (T): -2.329 0.055 -1.435 -0.843 1.456 0.595 RESID 84 (L): -5.195 0.441 ----- -1.030 0.711 -0.167 RESID 85 (P): ----- 0.090 ----- -0.342 -0.233 ----- RESID 86 (P): ----- 0.050 1.080 -0.051 -0.291 ----- RESID 87 (T): 6.998 -0.555 -0.207 0.837 -0.209 0.222 RESID 88 (A): -3.261 0.091 -0.463 -0.214 1.863 -0.094 RESID 89 (A): -1.793 -0.073 0.016 1.411 2.290 -0.658 RESID 90 (L): -3.041 0.525 1.623 -1.464 1.031 0.021 RESID 91 (M): -3.026 0.373 0.390 -2.392 -2.246 0.775 RESID 92 (S): -2.206 -0.164 0.003 -0.567 -1.380 0.351 RESID 93 (A): 3.080 0.215 1.688 0.368 0.147 -0.888 RESID 94 (I): 1.994 0.165 1.221 0.141 -1.780 0.147 RESID 95 (Y): 0.893 -0.222 0.263 2.405 0.401 0.477 RESID 96 (Q): -2.735 -0.324 1.335 2.454 -1.095 0.022 RESID 97 (E): -3.052 -0.219 1.175 1.257 0.429 -0.422 RESID 98 (H): -3.617 -0.025 1.795 2.265 1.437 0.354 RESID 99 (K): 1.301 -0.216 -1.263 1.407 -0.873 0.496 RESID 100 (D): 3.250 -0.166 1.166 2.034 -0.286 0.880 RESID 101 (K): 6.646 0.067 0.517 0.017 0.216 -0.213 RESID 102 (D): 4.514 -0.354 -0.443 -0.104 -0.317 1.576 RESID 103 (G): -0.208 ----- 0.114 0.150 ----- 0.322 RESID 104 (F): -0.329 0.289 -1.000 -0.360 0.513 1.366 RESID 105 (L): -1.154 0.299 -2.279 -0.906 1.177 0.454 RESID 106 (Y): 8.218 -0.177 1.036 1.298 -2.013 0.351 RESID 107 (V): 1.438 0.091 1.071 0.466 -0.275 0.735 RESID 108 (T): 5.136 1.017 0.299 -2.373 1.756 0.721 RESID 109 (Y): -6.642 0.538 -0.983 -0.258 2.650 -0.959 RESID 110 (S): -7.157 -0.025 -1.249 -0.365 -0.917 0.361 RESID 111 (G): 0.368 ----- -0.568 -1.049 ----- -0.609 RESID 112 (E): -1.400 0.090 -1.510 0.827 1.875 0.555 RESID 113 (N): -2.303 -0.445 0.687 -0.613 -0.218 -0.667 RESID 114 (T): -3.161 -0.376 0.701 0.482 -0.459 -0.257 RESID 115 (F): 3.608 0.130 0.733 1.833 1.229 0.499 DATA CS_STAT_INFO N RMS: 3.529 ppm Count: 106 Average Difference: -0.379 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 118 Average Difference: -0.004 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 105 Average Difference: -0.166 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 115 Average Difference: -0.256 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 112 Average Difference: -0.134 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 106 Average Difference: -0.181 +/- 0.497 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.325 2.085 RESID 1 (M): HA 4.455 4.455 4.578 -0.123 RESID 1 (M): C 175.655 175.655 176.764 -1.109 RESID 1 (M): CA 55.438 55.438 55.203 0.235 RESID 1 (M): CB 33.126 33.126 34.230 -1.104 RESID 1 (M): H 8.425 8.425 8.287 0.139 RESID 2 (K): N 123.656 123.656 118.884 4.772 RESID 2 (K): HA 4.326 4.326 4.531 -0.205 RESID 2 (K): C 176.266 176.266 176.338 -0.072 RESID 2 (K): CA 56.348 56.348 56.217 0.131 RESID 2 (K): CB 33.219 33.219 33.583 -0.364 RESID 2 (K): H 8.512 8.512 8.426 0.086 RESID 3 (S): N 118.350 118.350 115.383 2.967 RESID 3 (S): HA 4.631 4.631 4.467 0.164 RESID 3 (S): C 175.421 175.421 174.027 1.394 RESID 3 (S): CA 57.629 57.629 58.322 -0.693 RESID 3 (S): CB 64.079 64.079 64.396 -0.317 RESID 3 (S): H 8.426 8.426 8.258 0.168 RESID 4 (T): N 127.775 127.775 110.836 16.939 RESID 4 (T): HA 4.482 4.482 4.330 0.152 RESID 4 (T): C 174.680 174.680 175.098 -0.418 RESID 4 (T): CA 62.001 62.001 63.260 -1.259 RESID 4 (T): CB 70.137 70.137 69.310 0.827 RESID 4 (T): H 9.971 9.971 8.169 1.802 RESID 5 (F): N 123.021 123.021 120.939 2.082 RESID 5 (F): HA 4.125 4.125 4.144 -0.019 RESID 5 (F): C 177.064 177.064 175.959 1.105 RESID 5 (F): CA 63.041 63.041 60.963 2.078 RESID 5 (F): CB 40.828 40.828 39.213 1.615 RESID 5 (F): H 8.863 8.863 8.349 0.514 RESID 6 (K): N 114.006 114.006 114.875 -0.869 RESID 6 (K): HA 3.916 3.916 3.975 -0.059 RESID 6 (K): C 177.535 177.535 176.901 0.634 RESID 6 (K): CA 60.026 60.026 57.180 2.846 RESID 6 (K): CB 33.611 33.611 32.341 1.270 RESID 6 (K): H 8.661 8.661 8.214 0.447 RESID 7 (S): N 111.149 111.149 113.013 -1.864 RESID 7 (S): HA 4.275 4.275 4.306 -0.031 RESID 7 (S): C 175.689 175.689 175.351 0.338 RESID 7 (S): CA 60.007 60.007 59.480 0.527 RESID 7 (S): CB 63.759 63.759 62.783 0.976 RESID 7 (S): H 7.552 7.552 7.805 -0.253 RESID 8 (E): N 122.296 122.296 119.884 2.412 RESID 8 (E): HA 3.818 3.818 4.040 -0.222 RESID 8 (E): C 176.068 176.068 176.026 0.042 RESID 8 (E): CA 58.137 58.137 58.009 0.128 RESID 8 (E): CB 30.965 30.965 30.634 0.331 RESID 8 (E): H 7.924 7.924 7.563 0.361 RESID 9 (Y): N 115.131 115.131 116.015 -0.884 RESID 9 (Y): HA 5.066 5.066 4.891 0.175 RESID 9 (Y): CA 53.958 53.958 53.814 0.144 RESID 9 (Y): CB 41.055 41.055 37.348 3.707 RESID 9 (Y): H 7.052 7.052 6.886 0.166 RESID 10 (P): HA 4.708 4.708 4.666 0.042 RESID 10 (P): C 177.384 177.384 177.829 -0.445 RESID 10 (P): CA 62.279 62.279 62.132 0.147 RESID 10 (P): CB 33.087 33.087 32.817 0.270 RESID 11 (F): N 125.307 125.307 124.795 0.512 RESID 11 (F): HA 3.883 3.883 3.953 -0.070 RESID 11 (F): C 176.157 176.157 177.181 -1.024 RESID 11 (F): CA 63.156 63.156 61.980 1.175 RESID 11 (F): CB 39.935 39.935 39.009 0.926 RESID 11 (F): H 9.385 9.385 8.820 0.565 RESID 12 (E): N 115.356 115.356 118.636 -3.280 RESID 12 (E): HA 3.857 3.857 3.478 0.379 RESID 12 (E): C 179.598 179.598 178.989 0.609 RESID 12 (E): CA 60.317 60.317 60.315 0.002 RESID 12 (E): CB 28.642 28.642 28.886 -0.244 RESID 12 (E): H 9.800 9.800 8.934 0.866 RESID 13 (K): N 118.194 118.194 118.614 -0.420 RESID 13 (K): HA 4.246 4.246 3.836 0.410 RESID 13 (K): C 178.804 178.804 179.233 -0.429 RESID 13 (K): CA 58.143 58.143 59.072 -0.929 RESID 13 (K): CB 32.770 32.770 32.048 0.722 RESID 13 (K): H 7.160 7.160 7.851 -0.691 RESID 14 (R): N 120.949 120.949 118.175 2.774 RESID 14 (R): HA 3.892 3.892 3.962 -0.070 RESID 14 (R): C 176.858 176.858 178.375 -1.517 RESID 14 (R): CA 61.520 61.520 59.289 2.231 RESID 14 (R): CB 32.840 32.840 30.056 2.784 RESID 14 (R): H 7.686 7.686 8.072 -0.386 RESID 15 (K): N 119.224 119.224 121.177 -1.953 RESID 15 (K): HA 4.449 4.449 4.178 0.271 RESID 15 (K): C 177.796 177.796 178.893 -1.097 RESID 15 (K): CA 57.366 57.366 59.131 -1.765 RESID 15 (K): CB 32.529 32.529 31.805 0.724 RESID 15 (K): H 8.667 8.667 7.562 1.105 RESID 16 (A): N 117.777 117.777 120.455 -2.678 RESID 16 (A): HA 4.164 4.164 4.113 0.051 RESID 16 (A): C 180.641 180.641 179.537 1.104 RESID 16 (A): CA 54.627 54.627 54.719 -0.092 RESID 16 (A): CB 18.114 18.114 18.009 0.105 RESID 16 (A): H 7.305 7.305 8.394 -1.089 RESID 17 (E): N 119.934 119.934 119.634 0.300 RESID 17 (E): HA 4.695 4.695 4.093 0.602 RESID 17 (E): C 178.339 178.339 178.672 -0.333 RESID 17 (E): CA 58.173 58.173 58.809 -0.635 RESID 17 (E): CB 28.765 28.765 29.287 -0.522 RESID 17 (E): H 7.849 7.849 7.893 -0.044 RESID 18 (S): N 117.685 117.685 114.433 3.252 RESID 18 (S): HA 3.542 3.542 3.834 -0.292 RESID 18 (S): C 178.206 178.206 176.955 1.251 RESID 18 (S): CA 62.108 62.108 60.853 1.255 RESID 18 (S): CB 59.839 59.839 62.503 -2.664 RESID 18 (S): H 8.785 8.785 8.672 0.113 RESID 19 (E): N 124.346 124.346 119.884 4.462 RESID 19 (E): HA 3.988 3.988 4.124 -0.136 RESID 19 (E): C 178.788 178.788 177.898 0.890 RESID 19 (E): CA 59.701 59.701 58.556 1.145 RESID 19 (E): CB 29.318 29.318 29.555 -0.237 RESID 19 (E): H 8.052 8.052 7.619 0.433 RESID 20 (R): N 122.089 122.089 117.715 4.374 RESID 20 (R): HA 4.093 4.093 4.292 -0.199 RESID 20 (R): C 179.458 179.458 178.403 1.055 RESID 20 (R): CA 59.500 59.500 57.367 2.133 RESID 20 (R): CB 30.412 30.412 31.002 -0.590 RESID 20 (R): H 7.958 7.958 7.740 0.218 RESID 21 (I): N 119.893 119.893 119.950 -0.057 RESID 21 (I): HA 3.623 3.623 3.600 0.023 RESID 21 (I): C 176.842 176.842 177.062 -0.220 RESID 21 (I): CA 65.145 65.145 64.712 0.433 RESID 21 (I): CB 38.195 38.195 37.628 0.567 RESID 21 (I): H 8.277 8.277 8.579 -0.302 RESID 22 (A): N 121.816 121.816 120.753 1.063 RESID 22 (A): HA 4.071 4.071 4.078 -0.007 RESID 22 (A): C 179.199 179.199 178.053 1.146 RESID 22 (A): CA 54.519 54.519 54.088 0.431 RESID 22 (A): CB 18.001 18.001 18.467 -0.466 RESID 22 (A): H 7.962 7.962 7.981 -0.019 RESID 23 (D): N 114.866 114.866 117.386 -2.520 RESID 23 (D): HA 4.401 4.401 4.481 -0.080 RESID 23 (D): C 177.324 177.324 177.764 -0.440 RESID 23 (D): CA 56.248 56.248 55.259 0.989 RESID 23 (D): CB 42.193 42.193 41.467 0.726 RESID 23 (D): H 7.368 7.368 7.842 -0.474 RESID 24 (R): N 116.868 116.868 118.398 -1.530 RESID 24 (R): HA 3.922 3.922 4.153 -0.231 RESID 24 (R): C 176.266 176.266 176.646 -0.380 RESID 24 (R): CA 57.158 57.158 57.469 -0.311 RESID 24 (R): CB 31.477 31.477 31.865 -0.388 RESID 24 (R): H 7.815 7.815 7.518 0.297 RESID 25 (F): N 116.737 116.737 117.368 -0.631 RESID 25 (F): HA 5.084 5.084 4.992 0.092 RESID 25 (F): CA 54.304 54.304 54.077 0.227 RESID 25 (F): CB 39.026 39.026 38.237 0.789 RESID 25 (F): H 8.658 8.658 7.796 0.862 RESID 26 (P): HA 4.503 4.503 4.336 0.167 RESID 26 (P): C 177.538 177.538 177.036 0.502 RESID 26 (P): CA 64.394 64.394 64.462 -0.068 RESID 26 (P): CB 31.961 31.961 32.025 -0.064 RESID 27 (N): N 114.596 114.596 117.017 -2.421 RESID 27 (N): HA 4.725 4.725 4.808 -0.083 RESID 27 (N): C 174.678 174.678 174.169 0.509 RESID 27 (N): CA 52.868 52.868 52.750 0.118 RESID 27 (N): CB 38.331 38.331 37.693 0.638 RESID 27 (N): H 8.537 8.537 8.757 -0.220 RESID 28 (R): N 116.946 116.946 119.489 -2.543 RESID 28 (R): HA 4.769 4.769 4.511 0.258 RESID 28 (R): C 174.469 174.469 174.490 -0.021 RESID 28 (R): CA 52.948 52.948 54.349 -1.401 RESID 28 (R): CB 32.941 32.941 33.548 -0.607 RESID 28 (R): H 7.580 7.580 7.247 0.333 RESID 29 (I): N 121.854 121.854 120.477 1.377 RESID 29 (I): HA 4.098 4.098 4.055 0.043 RESID 29 (I): CA 55.558 55.558 57.316 -1.758 RESID 29 (I): CB 38.805 38.805 39.821 -1.016 RESID 29 (I): H 9.262 9.262 8.639 0.623 RESID 30 (P): HA 4.856 4.856 4.705 0.151 RESID 30 (P): C 174.121 174.121 176.648 -2.527 RESID 30 (P): CA 61.705 61.705 62.447 -0.742 RESID 30 (P): CB 30.966 30.966 31.300 -0.334 RESID 31 (V): N 127.197 127.197 118.877 8.320 RESID 31 (V): HA 4.997 4.997 5.064 -0.067 RESID 31 (V): C 174.181 174.181 173.947 0.234 RESID 31 (V): CA 60.620 60.620 58.902 1.718 RESID 31 (V): CB 35.645 35.645 36.466 -0.821 RESID 31 (V): H 9.096 9.096 9.311 -0.215 RESID 32 (I): N 127.157 127.157 120.007 7.150 RESID 32 (I): HA 4.917 4.917 4.638 0.279 RESID 32 (I): C 174.991 174.991 175.178 -0.187 RESID 32 (I): CA 56.589 56.589 59.402 -2.813 RESID 32 (I): CB 35.908 35.908 38.932 -3.025 RESID 32 (I): H 8.775 8.775 8.229 0.546 RESID 33 (C): N 129.280 129.280 128.092 1.188 RESID 33 (C): HA 5.559 5.559 4.666 0.893 RESID 33 (C): C 173.218 173.218 173.599 -0.381 RESID 33 (C): CA 57.121 57.121 58.922 -1.801 RESID 33 (C): CB 28.880 28.880 28.715 0.165 RESID 33 (C): H 9.738 9.738 9.371 0.367 RESID 34 (E): N 124.130 124.130 125.882 -1.752 RESID 34 (E): HA 4.977 4.977 4.760 0.217 RESID 34 (E): C 174.190 174.190 173.654 0.536 RESID 34 (E): CA 54.308 54.308 54.949 -0.641 RESID 34 (E): CB 35.281 35.281 34.025 1.256 RESID 34 (E): H 8.531 8.531 8.274 0.257 RESID 35 (K): N 123.562 123.562 122.136 1.426 RESID 35 (K): HA 3.056 3.056 4.267 -1.211 RESID 35 (K): C 177.452 177.452 176.330 1.122 RESID 35 (K): CA 56.374 56.374 54.253 2.121 RESID 35 (K): CB 32.750 32.750 33.320 -0.570 RESID 35 (K): H 8.949 8.949 8.472 0.477 RESID 36 (A): N 129.494 129.494 129.261 0.233 RESID 36 (A): HA 4.163 4.163 4.120 0.043 RESID 36 (A): C 178.375 178.375 177.385 0.990 RESID 36 (A): CA 52.702 52.702 52.949 -0.247 RESID 36 (A): CB 18.673 18.673 19.465 -0.792 RESID 36 (A): H 8.561 8.561 7.801 0.760 RESID 37 (E): N 125.115 125.115 118.247 6.868 RESID 37 (E): HA 3.959 3.959 4.157 -0.198 RESID 37 (E): C 177.516 177.516 177.750 -0.234 RESID 37 (E): CA 59.302 59.302 57.456 1.846 RESID 37 (E): CB 30.154 30.154 29.892 0.262 RESID 37 (E): H 8.648 8.648 8.649 -0.001 RESID 38 (K): N 115.020 115.020 120.572 -5.552 RESID 38 (K): HA 4.188 4.188 4.072 0.116 RESID 38 (K): C 176.244 176.244 177.339 -1.095 RESID 38 (K): CA 56.564 56.564 57.852 -1.288 RESID 38 (K): CB 31.484 31.484 31.808 -0.324 RESID 38 (K): H 8.494 8.494 8.215 0.279 RESID 39 (S): N 113.091 113.091 113.112 -0.021 RESID 39 (S): HA 4.535 4.535 4.489 0.046 RESID 39 (S): C 174.896 174.896 174.607 0.289 RESID 39 (S): CA 57.985 57.985 59.636 -1.651 RESID 39 (S): CB 65.000 65.000 63.672 1.328 RESID 39 (S): H 7.346 7.346 8.079 -0.733 RESID 40 (D): N 127.375 127.375 120.855 6.520 RESID 40 (D): HA 4.782 4.782 4.916 -0.134 RESID 40 (D): C 175.205 175.205 175.232 -0.027 RESID 40 (D): CA 53.549 53.549 53.790 -0.241 RESID 40 (D): CB 39.916 39.916 41.693 -1.777 RESID 40 (D): H 8.744 8.744 8.748 -0.004 RESID 41 (I): N 122.943 122.943 116.411 6.532 RESID 41 (I): HA 4.661 4.661 4.795 -0.134 RESID 41 (I): CA 59.133 59.133 57.879 1.254 RESID 41 (I): CB 40.534 40.534 39.949 0.585 RESID 41 (I): H 7.649 7.649 7.150 0.499 RESID 42 (P): HA 4.414 4.414 4.484 -0.070 RESID 42 (P): C 175.952 175.952 176.042 -0.090 RESID 42 (P): CA 63.829 63.829 62.546 1.283 RESID 42 (P): CB 32.895 32.895 31.553 1.342 RESID 43 (E): N 120.369 120.369 124.805 -4.436 RESID 43 (E): HA 4.298 4.298 4.154 0.144 RESID 43 (E): C 175.316 175.316 176.271 -0.955 RESID 43 (E): CA 56.400 56.400 56.935 -0.535 RESID 43 (E): CB 31.282 31.282 30.637 0.644 RESID 43 (E): H 8.393 8.393 8.360 0.033 RESID 44 (I): N 123.670 123.670 121.620 2.050 RESID 44 (I): HA 4.419 4.419 4.242 0.177 RESID 44 (I): C 174.786 174.786 176.451 -1.665 RESID 44 (I): CA 61.027 61.027 61.183 -0.156 RESID 44 (I): CB 40.509 40.509 39.588 0.921 RESID 44 (I): H 8.067 8.067 8.537 -0.470 RESID 45 (D): N 123.340 123.340 122.337 1.003 RESID 45 (D): HA 4.412 4.412 4.542 -0.130 RESID 45 (D): C 175.494 175.494 175.351 0.143 RESID 45 (D): CA 55.467 55.467 56.278 -0.811 RESID 45 (D): CB 40.320 40.320 41.234 -0.914 RESID 45 (D): H 8.468 8.468 8.772 -0.304 RESID 46 (K): N 121.295 121.295 113.707 7.588 RESID 46 (K): HA 4.428 4.428 4.770 -0.342 RESID 46 (K): CA 56.020 56.020 54.528 1.492 RESID 46 (K): CB 34.644 34.644 35.456 -0.812 RESID 46 (K): H 7.319 7.319 7.470 -0.151 RESID 47 (R): N 124.949 124.949 120.405 4.544 RESID 47 (R): HA 5.271 5.271 5.025 0.246 RESID 47 (R): C 173.546 173.546 175.154 -1.608 RESID 47 (R): CA 55.581 55.581 55.415 0.166 RESID 47 (R): CB 32.992 32.992 31.047 1.946 RESID 47 (R): H 8.558 8.558 8.286 0.272 RESID 48 (K): N 122.812 122.812 123.915 -1.103 RESID 48 (K): HA 5.030 5.030 4.402 0.628 RESID 48 (K): C 174.301 174.301 174.480 -0.179 RESID 48 (K): CA 55.042 55.042 55.593 -0.551 RESID 48 (K): CB 34.065 34.065 34.607 -0.542 RESID 48 (K): H 7.440 7.440 8.207 -0.767 RESID 49 (Y): N 124.842 124.842 123.200 1.642 RESID 49 (Y): HA 4.721 4.721 4.664 0.057 RESID 49 (Y): C 173.674 173.674 174.169 -0.495 RESID 49 (Y): CA 57.192 57.192 57.607 -0.415 RESID 49 (Y): CB 43.123 43.123 42.987 0.136 RESID 49 (Y): H 9.590 9.590 9.121 0.469 RESID 50 (L): N 124.138 124.138 125.283 -1.145 RESID 50 (L): HA 4.753 4.753 4.810 -0.057 RESID 50 (L): C 176.050 176.050 175.931 0.119 RESID 50 (L): CA 53.158 53.158 54.050 -0.892 RESID 50 (L): CB 41.155 41.155 41.822 -0.666 RESID 50 (L): H 8.901 8.901 8.856 0.045 RESID 51 (V): N 123.181 123.181 118.596 4.585 RESID 51 (V): HA 3.948 3.948 4.488 -0.540 RESID 51 (V): CA 59.724 59.724 59.307 0.417 RESID 51 (V): CB 33.605 33.605 31.774 1.831 RESID 51 (V): H 8.513 8.513 7.871 0.642 RESID 52 (P): HA 4.305 4.305 4.360 -0.055 RESID 52 (P): C 176.607 176.607 176.027 0.580 RESID 52 (P): CA 63.950 63.950 61.937 2.013 RESID 52 (P): CB 32.163 32.163 32.420 -0.257 RESID 53 (A): N 123.771 123.771 120.144 3.627 RESID 53 (A): HA 3.720 3.720 4.172 -0.452 RESID 53 (A): C 176.409 176.409 176.785 -0.376 RESID 53 (A): CA 54.742 54.742 52.605 2.137 RESID 53 (A): CB 18.948 18.948 19.240 -0.292 RESID 53 (A): H 7.926 7.926 8.465 -0.539 RESID 54 (D): N 111.152 111.152 117.946 -6.794 RESID 54 (D): HA 4.621 4.621 4.620 0.001 RESID 54 (D): C 175.823 175.823 176.407 -0.584 RESID 54 (D): CA 52.744 52.744 54.670 -1.926 RESID 54 (D): CB 39.861 39.861 41.625 -1.764 RESID 54 (D): H 8.106 8.106 8.050 0.056 RESID 55 (L): N 121.263 121.263 122.051 -0.788 RESID 55 (L): HA 4.351 4.351 4.301 0.050 RESID 55 (L): C 177.459 177.459 176.834 0.625 RESID 55 (L): CA 55.472 55.472 55.558 -0.086 RESID 55 (L): CB 43.593 43.593 43.173 0.420 RESID 55 (L): H 7.295 7.295 7.747 -0.452 RESID 56 (T): N 114.222 114.222 116.934 -2.712 RESID 56 (T): HA 5.233 5.233 4.577 0.655 RESID 56 (T): C 176.538 176.538 175.357 1.181 RESID 56 (T): CA 60.318 60.318 61.368 -1.050 RESID 56 (T): CB 71.303 71.303 70.510 0.793 RESID 56 (T): H 8.476 8.476 8.107 0.369 RESID 57 (V): N 122.331 122.331 118.582 3.749 RESID 57 (V): HA 3.738 3.738 4.133 -0.395 RESID 57 (V): C 178.743 178.743 177.580 1.163 RESID 57 (V): CA 66.797 66.797 65.260 1.537 RESID 57 (V): CB 31.801 31.801 32.100 -0.299 RESID 57 (V): H 8.806 8.806 7.881 0.925 RESID 58 (G): N 105.470 105.470 106.154 -0.684 RESID 58 (G): C 176.924 176.924 175.333 1.591 RESID 58 (G): CA 47.317 47.317 46.563 0.754 RESID 58 (G): H 9.381 9.381 7.896 1.485 RESID 59 (Q): N 121.492 121.492 117.951 3.541 RESID 59 (Q): HA 4.166 4.166 4.486 -0.320 RESID 59 (Q): C 178.605 178.605 177.307 1.298 RESID 59 (Q): CA 58.764 58.764 57.756 1.008 RESID 59 (Q): CB 29.129 29.129 29.681 -0.552 RESID 59 (Q): H 8.027 8.027 7.693 0.334 RESID 60 (F): N 122.595 122.595 122.141 0.454 RESID 60 (F): HA 4.291 4.291 4.360 -0.069 RESID 60 (F): C 176.690 176.690 176.917 -0.227 RESID 60 (F): CA 61.502 61.502 59.755 1.746 RESID 60 (F): CB 39.155 39.155 39.214 -0.059 RESID 60 (F): H 8.522 8.522 7.472 1.050 RESID 61 (V): N 118.720 118.720 118.825 -0.105 RESID 61 (V): HA 3.070 3.070 3.238 -0.168 RESID 61 (V): C 176.872 176.872 177.383 -0.511 RESID 61 (V): CA 67.040 67.040 66.695 0.345 RESID 61 (V): CB 31.119 31.119 31.374 -0.255 RESID 61 (V): H 8.705 8.705 7.865 0.840 RESID 62 (Y): N 118.462 118.462 119.367 -0.905 RESID 62 (Y): HA 3.987 3.987 4.052 -0.065 RESID 62 (Y): C 177.325 177.325 176.661 0.664 RESID 62 (Y): CA 61.685 61.685 60.703 0.982 RESID 62 (Y): CB 37.906 37.906 37.777 0.129 RESID 62 (Y): H 7.373 7.373 7.938 -0.565 RESID 63 (V): N 119.137 119.137 118.051 1.086 RESID 63 (V): HA 3.342 3.342 2.934 0.408 RESID 63 (V): C 178.326 178.326 177.904 0.422 RESID 63 (V): CA 66.615 66.615 65.588 1.027 RESID 63 (V): CB 31.157 31.157 31.360 -0.203 RESID 63 (V): H 7.376 7.376 7.522 -0.146 RESID 64 (I): N 118.858 118.858 118.544 0.314 RESID 64 (I): HA 3.279 3.279 3.584 -0.305 RESID 64 (I): C 177.653 177.653 178.057 -0.404 RESID 64 (I): CA 63.682 63.682 61.691 1.991 RESID 64 (I): CB 36.150 36.150 35.773 0.377 RESID 64 (I): H 7.366 7.366 7.598 -0.232 RESID 65 (R): N 118.729 118.729 118.366 0.363 RESID 65 (R): HA 3.397 3.397 4.018 -0.621 RESID 65 (R): C 178.284 178.284 177.397 0.887 RESID 65 (R): CA 60.078 60.078 57.503 2.575 RESID 65 (R): CB 30.022 30.022 29.891 0.131 RESID 65 (R): H 8.463 8.463 8.179 0.284 RESID 66 (K): N 116.643 116.643 118.897 -2.254 RESID 66 (K): HA 3.951 3.951 4.102 -0.151 RESID 66 (K): C 178.989 178.989 178.296 0.693 RESID 66 (K): CA 58.347 58.347 58.558 -0.211 RESID 66 (K): CB 31.938 31.938 32.385 -0.446 RESID 66 (K): H 7.536 7.536 7.600 -0.064 RESID 67 (R): N 119.051 119.051 119.251 -0.200 RESID 67 (R): HA 4.104 4.104 4.049 0.055 RESID 67 (R): C 178.122 178.122 178.609 -0.487 RESID 67 (R): CA 58.182 58.182 58.926 -0.744 RESID 67 (R): CB 30.273 30.273 30.432 -0.159 RESID 67 (R): H 7.783 7.783 7.612 0.171 RESID 68 (I): N 112.456 112.456 112.847 -0.391 RESID 68 (I): HA 4.223 4.223 4.078 0.145 RESID 68 (I): C 174.568 174.568 175.346 -0.778 RESID 68 (I): CA 61.502 61.502 61.380 0.121 RESID 68 (I): CB 38.643 38.643 38.025 0.618 RESID 68 (I): H 7.675 7.675 7.102 0.573 RESID 69 (M): N 118.509 118.509 113.467 5.042 RESID 69 (M): HA 3.982 3.982 4.127 -0.145 RESID 69 (M): C 175.482 175.482 174.961 0.521 RESID 69 (M): CA 55.811 55.811 55.914 -0.103 RESID 69 (M): CB 29.392 29.392 30.038 -0.646 RESID 69 (M): H 7.805 7.805 7.513 0.292 RESID 70 (L): N 121.952 121.952 121.966 -0.014 RESID 70 (L): HA 4.603 4.603 4.426 0.177 RESID 70 (L): CA 52.560 52.560 53.813 -1.253 RESID 70 (L): CB 44.045 44.045 42.012 2.033 RESID 70 (L): H 7.493 7.493 7.569 -0.076 RESID 71 (P): HA 4.678 4.678 4.828 -0.150 RESID 71 (P): CA 62.124 62.124 61.133 0.991 RESID 71 (P): CB 31.307 31.307 31.064 0.243 RESID 72 (P): HA 4.123 4.123 4.388 -0.265 RESID 72 (P): C 177.052 177.052 176.769 0.283 RESID 72 (P): CA 64.924 64.924 64.305 0.619 RESID 72 (P): CB 32.049 32.049 32.028 0.021 RESID 73 (E): N 115.091 115.091 115.996 -0.905 RESID 73 (E): HA 4.181 4.181 4.342 -0.161 RESID 73 (E): C 176.459 176.459 176.582 -0.123 RESID 73 (E): CA 57.774 57.774 56.427 1.347 RESID 73 (E): CB 28.321 28.321 29.038 -0.717 RESID 73 (E): H 9.065 9.065 8.653 0.412 RESID 74 (K): N 121.755 121.755 119.677 2.078 RESID 74 (K): HA 4.520 4.520 4.536 -0.016 RESID 74 (K): C 174.789 174.789 174.623 0.166 RESID 74 (K): CA 54.789 54.789 54.819 -0.030 RESID 74 (K): CB 32.882 32.882 35.804 -2.922 RESID 74 (K): H 7.797 7.797 7.434 0.363 RESID 75 (A): N 127.848 127.848 122.135 5.713 RESID 75 (A): HA 4.072 4.072 4.608 -0.536 RESID 75 (A): C 175.710 175.710 175.124 0.586 RESID 75 (A): CA 52.226 52.226 51.118 1.107 RESID 75 (A): CB 20.956 20.956 21.503 -0.547 RESID 75 (A): H 8.410 8.410 8.430 -0.020 RESID 76 (I): N 114.298 114.298 121.766 -7.468 RESID 76 (I): HA 4.593 4.593 5.269 -0.676 RESID 76 (I): C 172.379 172.379 174.105 -1.726 RESID 76 (I): CA 59.699 59.699 60.513 -0.814 RESID 76 (I): CB 41.218 41.218 40.806 0.412 RESID 76 (I): H 7.193 7.193 7.908 -0.715 RESID 77 (F): N 124.094 124.094 126.792 -2.698 RESID 77 (F): HA 4.556 4.556 4.870 -0.314 RESID 77 (F): C 174.359 174.359 174.733 -0.374 RESID 77 (F): CA 56.596 56.596 56.344 0.251 RESID 77 (F): CB 42.370 42.370 42.573 -0.203 RESID 77 (F): H 8.931 8.931 9.165 -0.234 RESID 78 (I): N 117.724 117.724 120.923 -3.199 RESID 78 (I): HA 5.233 5.233 5.135 0.098 RESID 78 (I): C 173.334 173.334 175.323 -1.989 RESID 78 (I): CA 58.130 58.130 60.449 -2.319 RESID 78 (I): CB 39.360 39.360 38.988 0.372 RESID 78 (I): H 8.025 8.025 8.760 -0.735 RESID 79 (F): N 121.084 121.084 124.024 -2.940 RESID 79 (F): HA 5.365 5.365 4.986 0.379 RESID 79 (F): C 176.270 176.270 174.274 1.996 RESID 79 (F): CA 55.948 55.948 57.120 -1.172 RESID 79 (F): CB 42.763 42.763 43.070 -0.307 RESID 79 (F): H 9.210 9.210 9.073 0.137 RESID 80 (V): N 117.974 117.974 122.775 -4.801 RESID 80 (V): HA 4.520 4.520 4.533 -0.013 RESID 80 (V): C 175.699 175.699 175.572 0.127 RESID 80 (V): CA 60.484 60.484 61.337 -0.852 RESID 80 (V): CB 34.263 34.263 33.566 0.697 RESID 80 (V): H 8.832 8.832 9.109 -0.277 RESID 81 (N): N 127.615 127.615 125.664 1.951 RESID 81 (N): HA 4.339 4.339 4.323 0.016 RESID 81 (N): C 174.036 174.036 174.520 -0.484 RESID 81 (N): CA 55.231 55.231 54.658 0.572 RESID 81 (N): CB 37.408 37.408 37.319 0.089 RESID 81 (N): H 9.689 9.689 9.305 0.384 RESID 82 (D): N 112.699 112.699 112.103 0.596 RESID 82 (D): HA 4.135 4.135 4.334 -0.199 RESID 82 (D): C 174.560 174.560 174.932 -0.372 RESID 82 (D): CA 55.638 55.638 55.028 0.610 RESID 82 (D): CB 39.564 39.564 39.341 0.223 RESID 82 (D): H 8.772 8.772 8.470 0.302 RESID 83 (T): N 112.567 112.567 114.677 -2.110 RESID 83 (T): HA 4.715 4.715 4.667 0.048 RESID 83 (T): C 172.200 172.200 172.984 -0.784 RESID 83 (T): CA 60.868 60.868 61.415 -0.547 RESID 83 (T): CB 72.206 72.206 71.490 0.716 RESID 83 (T): H 8.080 8.080 7.862 0.218 RESID 84 (L): N 125.810 125.810 129.766 -3.956 RESID 84 (L): HA 5.127 5.127 4.848 0.279 RESID 84 (L): CA 51.927 51.927 51.999 -0.072 RESID 84 (L): CB 42.779 42.779 42.817 -0.038 RESID 84 (L): H 8.520 8.520 8.658 -0.138 RESID 85 (P): HA 4.835 4.835 4.766 0.069 RESID 85 (P): CA 60.910 60.910 61.266 -0.356 RESID 85 (P): CB 30.852 30.852 31.125 -0.273 RESID 86 (P): HA 4.577 4.577 4.572 0.005 RESID 86 (P): C 177.830 177.830 176.609 1.221 RESID 86 (P): CA 62.424 62.424 62.707 -0.283 RESID 86 (P): CB 31.910 31.910 32.124 -0.214 RESID 87 (T): N 114.642 114.642 107.943 6.699 RESID 87 (T): HA 3.802 3.802 4.325 -0.523 RESID 87 (T): C 175.702 175.702 175.420 0.282 RESID 87 (T): CA 65.079 65.079 64.281 0.798 RESID 87 (T): CB 68.818 68.818 69.039 -0.221 RESID 87 (T): H 8.291 8.291 7.973 0.318 RESID 88 (A): N 119.706 119.706 123.154 -3.448 RESID 88 (A): HA 4.420 4.420 4.338 0.082 RESID 88 (A): C 177.690 177.690 178.124 -0.434 RESID 88 (A): CA 52.118 52.118 52.201 -0.083 RESID 88 (A): CB 19.334 19.334 17.504 1.830 RESID 88 (A): H 8.031 8.031 8.168 -0.137 RESID 89 (A): N 120.388 120.388 122.407 -2.019 RESID 89 (A): HA 4.179 4.179 4.260 -0.081 RESID 89 (A): C 176.520 176.520 176.541 -0.021 RESID 89 (A): CA 52.454 52.454 51.065 1.389 RESID 89 (A): CB 19.301 19.301 17.073 2.228 RESID 89 (A): H 7.465 7.465 8.132 -0.667 RESID 90 (L): N 119.307 119.307 122.230 -2.923 RESID 90 (L): HA 4.490 4.490 3.935 0.555 RESID 90 (L): C 179.555 179.555 178.078 1.477 RESID 90 (L): CA 54.578 54.578 56.023 -1.445 RESID 90 (L): CB 42.689 42.689 41.596 1.093 RESID 90 (L): H 8.458 8.458 8.355 0.103 RESID 91 (M): N 121.586 121.586 124.352 -2.766 RESID 91 (M): HA 4.231 4.231 3.865 0.366 RESID 91 (M): C 178.860 178.860 178.608 0.252 RESID 91 (M): CA 56.938 56.938 59.361 -2.423 RESID 91 (M): CB 29.372 29.372 31.562 -2.190 RESID 91 (M): H 9.203 9.203 8.590 0.613 RESID 92 (S): N 112.826 112.826 114.727 -1.901 RESID 92 (S): HA 3.978 3.978 4.038 -0.060 RESID 92 (S): C 176.318 176.318 176.269 0.049 RESID 92 (S): CA 60.871 60.871 61.338 -0.467 RESID 92 (S): CB 61.575 61.575 62.946 -1.371 RESID 92 (S): H 8.717 8.717 8.398 0.319 RESID 93 (A): N 126.735 126.735 123.057 3.678 RESID 93 (A): HA 4.357 4.357 4.149 0.208 RESID 93 (A): C 180.789 180.789 178.958 1.831 RESID 93 (A): CA 54.841 54.841 54.430 0.411 RESID 93 (A): CB 18.603 18.603 18.441 0.162 RESID 93 (A): H 7.058 7.058 7.935 -0.877 RESID 94 (I): N 118.720 118.720 117.372 1.348 RESID 94 (I): HA 4.063 4.063 3.910 0.153 RESID 94 (I): C 178.326 178.326 177.268 1.058 RESID 94 (I): CA 62.755 62.755 62.991 -0.236 RESID 94 (I): CB 36.410 36.410 38.203 -1.793 RESID 94 (I): H 7.872 7.872 7.725 0.147 RESID 95 (Y): N 120.697 120.697 119.280 1.417 RESID 95 (Y): HA 4.007 4.007 4.233 -0.226 RESID 95 (Y): C 176.022 176.022 175.816 0.206 RESID 95 (Y): CA 62.187 62.187 59.931 2.256 RESID 95 (Y): CB 39.093 39.093 38.762 0.331 RESID 95 (Y): H 8.841 8.841 8.381 0.460 RESID 96 (Q): N 114.982 114.982 117.727 -2.745 RESID 96 (Q): HA 3.778 3.778 4.372 -0.594 RESID 96 (Q): C 177.250 177.250 176.222 1.028 RESID 96 (Q): CA 58.719 58.719 56.635 2.084 RESID 96 (Q): CB 28.286 28.286 29.635 -1.349 RESID 96 (Q): H 7.757 7.757 7.836 -0.079 RESID 97 (E): N 114.340 114.340 117.982 -3.642 RESID 97 (E): HA 4.099 4.099 4.310 -0.211 RESID 97 (E): C 178.140 178.140 176.841 1.299 RESID 97 (E): CA 57.886 57.886 56.599 1.287 RESID 97 (E): CB 31.589 31.589 31.151 0.439 RESID 97 (E): H 7.117 7.117 7.602 -0.485 RESID 98 (H): N 113.377 113.377 117.035 -3.658 RESID 98 (H): HA 4.829 4.829 4.853 -0.024 RESID 98 (H): C 175.856 175.856 173.912 1.944 RESID 98 (H): CA 56.738 56.738 54.472 2.266 RESID 98 (H): CB 32.930 32.930 31.389 1.541 RESID 98 (H): H 8.247 8.247 7.914 0.333 RESID 99 (K): N 120.905 120.905 119.995 0.910 RESID 99 (K): HA 3.994 3.994 3.906 0.088 RESID 99 (K): C 174.832 174.832 175.989 -1.157 RESID 99 (K): CA 57.693 57.693 56.489 1.204 RESID 99 (K): CB 31.703 31.703 32.513 -0.810 RESID 99 (K): H 8.065 8.065 7.548 0.517 RESID 100 (D): N 124.188 124.188 120.293 3.895 RESID 100 (D): HA 4.765 4.765 4.911 -0.146 RESID 100 (D): C 177.692 177.692 176.493 1.199 RESID 100 (D): CA 54.030 54.030 52.258 1.772 RESID 100 (D): CB 43.429 43.429 43.982 -0.553 RESID 100 (D): H 9.027 9.027 8.022 1.005 RESID 101 (K): N 125.898 125.898 119.738 6.160 RESID 101 (K): HA 4.239 4.239 4.097 0.142 RESID 101 (K): C 178.053 178.053 177.589 0.464 RESID 101 (K): CA 59.482 59.482 59.484 -0.002 RESID 101 (K): CB 32.821 32.821 32.656 0.166 RESID 101 (K): H 8.678 8.678 8.723 -0.045 RESID 102 (D): N 119.326 119.326 114.144 5.182 RESID 102 (D): HA 4.127 4.127 4.420 -0.293 RESID 102 (D): C 176.833 176.833 177.301 -0.468 RESID 102 (D): CA 54.666 54.666 55.202 -0.536 RESID 102 (D): CB 39.848 39.848 40.508 -0.660 RESID 102 (D): H 10.276 10.276 8.817 1.459 RESID 103 (G): N 106.059 106.059 106.722 -0.663 RESID 103 (G): C 174.655 174.655 174.546 0.109 RESID 103 (G): CA 45.319 45.319 45.389 -0.070 RESID 103 (G): H 8.173 8.173 8.141 0.032 RESID 104 (F): N 121.781 121.781 120.488 1.293 RESID 104 (F): HA 4.682 4.682 4.490 0.192 RESID 104 (F): C 174.830 174.830 176.177 -1.347 RESID 104 (F): CA 59.377 59.377 59.601 -0.224 RESID 104 (F): CB 39.938 39.938 39.602 0.336 RESID 104 (F): H 9.600 9.600 7.865 1.735 RESID 105 (L): N 119.929 119.929 122.218 -2.289 RESID 105 (L): HA 4.897 4.897 4.382 0.515 RESID 105 (L): C 173.947 173.947 176.117 -2.170 RESID 105 (L): CA 53.463 53.463 54.016 -0.552 RESID 105 (L): CB 45.066 45.066 43.361 1.705 RESID 105 (L): H 8.376 8.376 8.632 -0.256 RESID 106 (Y): N 127.637 127.637 122.384 5.253 RESID 106 (Y): HA 4.992 4.992 4.752 0.240 RESID 106 (Y): C 176.099 176.099 174.797 1.302 RESID 106 (Y): CA 58.893 58.893 57.384 1.509 RESID 106 (Y): CB 38.140 38.140 38.308 -0.168 RESID 106 (Y): H 9.124 9.124 8.558 0.566 RESID 107 (V): N 121.630 121.630 122.339 -0.709 RESID 107 (V): HA 5.135 5.135 4.645 0.490 RESID 107 (V): C 175.722 175.722 174.993 0.729 RESID 107 (V): CA 59.587 59.587 59.870 -0.283 RESID 107 (V): CB 34.787 34.787 34.678 0.109 RESID 107 (V): H 9.560 9.560 8.491 1.069 RESID 108 (T): N 119.845 119.845 116.749 3.096 RESID 108 (T): HA 6.155 6.155 5.510 0.645 RESID 108 (T): C 174.158 174.158 173.072 1.086 RESID 108 (T): CA 59.869 59.869 61.645 -1.776 RESID 108 (T): CB 72.268 72.268 72.265 0.003 RESID 108 (T): H 9.061 9.061 8.090 0.971 RESID 109 (Y): N 119.706 119.706 119.756 -0.050 RESID 109 (Y): HA 6.332 6.332 5.892 0.440 RESID 109 (Y): C 173.366 173.366 173.399 -0.033 RESID 109 (Y): CA 54.655 54.655 55.609 -0.954 RESID 109 (Y): CB 42.250 42.250 41.623 0.627 RESID 109 (Y): H 8.461 8.461 9.121 -0.660 RESID 110 (S): N 112.907 112.907 117.046 -4.139 RESID 110 (S): HA 4.745 4.745 4.947 -0.202 RESID 110 (S): C 173.692 173.692 174.273 -0.581 RESID 110 (S): CA 56.044 56.044 56.810 -0.767 RESID 110 (S): CB 66.177 66.177 67.185 -1.008 RESID 110 (S): H 9.089 9.089 9.056 0.033 RESID 111 (G): N 111.054 111.054 107.791 3.263 RESID 111 (G): C 173.331 173.331 173.862 -0.531 RESID 111 (G): CA 45.341 45.341 45.344 -0.003 RESID 111 (G): H 8.443 8.443 9.042 -0.599 RESID 112 (E): N 118.801 118.801 118.562 0.239 RESID 112 (E): HA 4.660 4.660 4.474 0.186 RESID 112 (E): C 174.538 174.538 175.008 -0.470 RESID 112 (E): CA 55.642 55.642 54.891 0.751 RESID 112 (E): CB 32.930 32.930 31.521 1.409 RESID 112 (E): H 8.413 8.413 7.756 0.657 RESID 113 (N): N 118.152 118.152 118.105 0.047 RESID 113 (N): HA 4.187 4.187 4.128 0.059 RESID 113 (N): C 175.011 175.011 174.135 0.876 RESID 113 (N): CA 51.910 51.910 52.868 -0.958 RESID 113 (N): CB 36.865 36.865 38.269 -1.404 RESID 113 (N): H 8.207 8.207 8.419 -0.212 RESID 114 (T): N 112.887 112.887 112.504 0.383 RESID 114 (T): HA 4.190 4.190 4.766 -0.576 RESID 114 (T): C 173.575 173.575 173.421 0.154 RESID 114 (T): CA 61.149 61.149 60.542 0.607 RESID 114 (T): CB 69.859 69.859 71.047 -1.188 RESID 114 (T): H 7.411 7.411 7.405 0.006 RESID 115 (F): N 121.474 121.474 117.601 3.873 RESID 115 (F): HA 4.451 4.451 4.505 -0.054 RESID 115 (F): C 175.078 175.078 174.649 0.429 RESID 115 (F): CA 57.681 57.681 56.013 1.668 RESID 115 (F): CB 39.569 39.569 38.505 1.064 RESID 115 (F): H 8.021 8.021 7.673 0.348 N HA C CA CB H RESID 2 (K): 4.772 -0.205 -0.072 0.131 -0.364 0.086 RESID 3 (S): 2.967 0.164 1.394 -0.693 -0.317 0.168 RESID 4 (T): 16.939 0.152 -0.418 -1.259 0.827 1.802 RESID 5 (F): 2.082 -0.019 1.105 2.078 1.615 0.514 RESID 6 (K): -0.869 -0.059 0.634 2.846 1.270 0.447 RESID 7 (S): -1.864 -0.031 0.338 0.527 0.976 -0.253 RESID 8 (E): 2.412 -0.222 0.042 0.128 0.331 0.361 RESID 9 (Y): -0.884 0.175 ----- 0.144 3.707 0.166 RESID 10 (P): ----- 0.042 -0.445 0.147 0.270 ----- RESID 11 (F): 0.512 -0.070 -1.024 1.175 0.926 0.565 RESID 12 (E): -3.280 0.379 0.609 0.002 -0.244 0.866 RESID 13 (K): -0.420 0.410 -0.429 -0.929 0.722 -0.691 RESID 14 (R): 2.774 -0.070 -1.517 2.231 2.784 -0.386 RESID 15 (K): -1.953 0.271 -1.097 -1.765 0.724 1.105 RESID 16 (A): -2.678 0.051 1.104 -0.092 0.105 -1.089 RESID 17 (E): 0.300 0.602 -0.333 -0.635 -0.522 -0.044 RESID 18 (S): 3.252 -0.292 1.251 1.255 -2.664 0.113 RESID 19 (E): 4.462 -0.136 0.890 1.145 -0.237 0.433 RESID 20 (R): 4.374 -0.199 1.055 2.133 -0.590 0.218 RESID 21 (I): -0.057 0.023 -0.220 0.433 0.567 -0.302 RESID 22 (A): 1.063 -0.007 1.146 0.431 -0.466 -0.019 RESID 23 (D): -2.520 -0.080 -0.440 0.989 0.726 -0.474 RESID 24 (R): -1.530 -0.231 -0.380 -0.311 -0.388 0.297 RESID 25 (F): -0.631 0.092 ----- 0.227 0.789 0.862 RESID 26 (P): ----- 0.167 0.502 -0.068 -0.064 ----- RESID 27 (N): -2.421 -0.083 0.509 0.118 0.638 -0.220 RESID 28 (R): -2.543 0.258 -0.021 -1.401 -0.607 0.333 RESID 29 (I): 1.377 0.043 ----- -1.758 -1.016 0.623 RESID 30 (P): ----- 0.151 -2.527 -0.742 -0.334 ----- RESID 31 (V): 8.320 -0.067 0.234 1.718 -0.821 -0.215 RESID 32 (I): 7.150 0.279 -0.187 -2.813 -3.025 0.546 RESID 33 (C): 1.188 0.893 -0.381 -1.801 0.165 0.367 RESID 34 (E): -1.752 0.217 0.536 -0.641 1.256 0.257 RESID 35 (K): 1.426 -1.211 1.122 2.121 -0.570 0.477 RESID 36 (A): 0.233 0.043 0.990 -0.247 -0.792 0.760 RESID 37 (E): 6.868 -0.198 -0.234 1.846 0.262 -0.001 RESID 38 (K): -5.552 0.116 -1.095 -1.288 -0.324 0.279 RESID 39 (S): -0.021 0.046 0.289 -1.651 1.328 -0.733 RESID 40 (D): 6.520 -0.134 -0.027 -0.241 -1.777 -0.004 RESID 41 (I): 6.532 -0.134 ----- 1.254 0.585 0.499 RESID 42 (P): ----- -0.070 -0.090 1.283 1.342 ----- RESID 43 (E): -4.436 0.144 -0.955 -0.535 0.644 0.033 RESID 44 (I): 2.050 0.177 -1.665 -0.156 0.921 -0.470 RESID 45 (D): 1.003 -0.130 0.143 -0.811 -0.914 -0.304 RESID 46 (K): 7.588 -0.342 ----- 1.492 -0.812 -0.151 RESID 47 (R): 4.544 0.246 -1.608 0.166 1.946 0.272 RESID 48 (K): -1.103 0.628 -0.179 -0.551 -0.542 -0.767 RESID 49 (Y): 1.642 0.057 -0.495 -0.415 0.136 0.469 RESID 50 (L): -1.145 -0.057 0.119 -0.892 -0.666 0.045 RESID 51 (V): 4.585 -0.540 ----- 0.417 1.831 0.642 RESID 52 (P): ----- -0.055 0.580 2.013 -0.257 ----- RESID 53 (A): 3.627 -0.452 -0.376 2.137 -0.292 -0.539 RESID 54 (D): -6.794 0.001 -0.584 -1.926 -1.764 0.056 RESID 55 (L): -0.788 0.050 0.625 -0.086 0.420 -0.452 RESID 56 (T): -2.712 0.655 1.181 -1.050 0.793 0.369 RESID 57 (V): 3.749 -0.395 1.163 1.537 -0.299 0.925 RESID 58 (G): -0.684 ----- 1.591 0.754 ----- 1.485 RESID 59 (Q): 3.541 -0.320 1.298 1.008 -0.552 0.334 RESID 60 (F): 0.454 -0.069 -0.227 1.746 -0.059 1.050 RESID 61 (V): -0.105 -0.168 -0.511 0.345 -0.255 0.840 RESID 62 (Y): -0.905 -0.065 0.664 0.982 0.129 -0.565 RESID 63 (V): 1.086 0.408 0.422 1.027 -0.203 -0.146 RESID 64 (I): 0.314 -0.305 -0.404 1.991 0.377 -0.232 RESID 65 (R): 0.363 -0.621 0.887 2.575 0.131 0.284 RESID 66 (K): -2.254 -0.151 0.693 -0.211 -0.446 -0.064 RESID 67 (R): -0.200 0.055 -0.487 -0.744 -0.159 0.171 RESID 68 (I): -0.391 0.145 -0.778 0.121 0.618 0.573 RESID 69 (M): 5.042 -0.145 0.521 -0.103 -0.646 0.292 RESID 70 (L): -0.014 0.177 ----- -1.253 2.033 -0.076 RESID 71 (P): ----- -0.150 ----- 0.991 0.243 ----- RESID 72 (P): ----- -0.265 0.283 0.619 0.021 ----- RESID 73 (E): -0.905 -0.161 -0.123 1.347 -0.717 0.412 RESID 74 (K): 2.078 -0.016 0.166 -0.030 -2.922 0.363 RESID 75 (A): 5.713 -0.536 0.586 1.107 -0.547 -0.020 RESID 76 (I): -7.468 -0.676 -1.726 -0.814 0.412 -0.715 RESID 77 (F): -2.698 -0.314 -0.374 0.251 -0.203 -0.234 RESID 78 (I): -3.199 0.098 -1.989 -2.319 0.372 -0.735 RESID 79 (F): -2.940 0.379 1.996 -1.172 -0.307 0.137 RESID 80 (V): -4.801 -0.013 0.127 -0.852 0.697 -0.277 RESID 81 (N): 1.951 0.016 -0.484 0.572 0.089 0.384 RESID 82 (D): 0.596 -0.199 -0.372 0.610 0.223 0.302 RESID 83 (T): -2.110 0.048 -0.784 -0.547 0.716 0.218 RESID 84 (L): -3.956 0.279 ----- -0.072 -0.038 -0.138 RESID 85 (P): ----- 0.069 ----- -0.356 -0.273 ----- RESID 86 (P): ----- 0.005 1.221 -0.283 -0.214 ----- RESID 87 (T): 6.699 -0.523 0.282 0.798 -0.221 0.318 RESID 88 (A): -3.448 0.082 -0.434 -0.083 1.830 -0.137 RESID 89 (A): -2.019 -0.081 -0.021 1.389 2.228 -0.667 RESID 90 (L): -2.923 0.555 1.477 -1.445 1.093 0.103 RESID 91 (M): -2.766 0.366 0.252 -2.423 -2.190 0.613 RESID 92 (S): -1.901 -0.060 0.049 -0.467 -1.371 0.319 RESID 93 (A): 3.678 0.208 1.831 0.411 0.162 -0.877 RESID 94 (I): 1.348 0.153 1.058 -0.236 -1.793 0.147 RESID 95 (Y): 1.417 -0.226 0.206 2.256 0.331 0.460 RESID 96 (Q): -2.745 -0.594 1.028 2.084 -1.349 -0.079 RESID 97 (E): -3.642 -0.211 1.299 1.287 0.439 -0.485 RESID 98 (H): -3.658 -0.024 1.944 2.266 1.541 0.333 RESID 99 (K): 0.910 0.088 -1.157 1.204 -0.810 0.517 RESID 100 (D): 3.895 -0.146 1.199 1.772 -0.553 1.005 RESID 101 (K): 6.160 0.142 0.464 -0.002 0.166 -0.045 RESID 102 (D): 5.182 -0.293 -0.468 -0.536 -0.660 1.459 RESID 103 (G): -0.663 ----- 0.109 -0.070 ----- 0.032 RESID 104 (F): 1.293 0.192 -1.347 -0.224 0.336 1.735 RESID 105 (L): -2.289 0.515 -2.170 -0.552 1.705 -0.256 RESID 106 (Y): 5.253 0.240 1.302 1.509 -0.168 0.566 RESID 107 (V): -0.709 0.490 0.729 -0.283 0.109 1.069 RESID 108 (T): 3.096 0.645 1.086 -1.776 0.003 0.971 RESID 109 (Y): -0.050 0.440 -0.033 -0.954 0.627 -0.660 RESID 110 (S): -4.139 -0.202 -0.581 -0.767 -1.008 0.033 RESID 111 (G): 3.263 ----- -0.531 -0.003 ----- -0.599 RESID 112 (E): 0.239 0.186 -0.470 0.751 1.409 0.657 RESID 113 (N): 0.047 0.059 0.876 -0.958 -1.404 -0.212 RESID 114 (T): 0.383 -0.576 0.154 0.607 -1.188 0.006 RESID 115 (F): 3.873 -0.054 0.429 1.668 1.064 0.348 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 106 Average Difference: -0.705 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 118 Average Difference: -0.009 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 105 Average Difference: -0.099 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 115 Average Difference: -0.192 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 112 Average Difference: -0.051 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 106 Average Difference: -0.173 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 121.575 0.835 RESID 1 (M): HA 4.455 4.455 4.561 -0.106 RESID 1 (M): C 175.655 175.655 175.522 0.133 RESID 1 (M): CA 55.438 55.438 56.089 -0.651 RESID 1 (M): CB 33.126 33.126 34.078 -0.952 RESID 1 (M): H 8.425 8.425 8.390 0.035 RESID 2 (K): N 123.656 123.656 118.495 5.161 RESID 2 (K): HA 4.326 4.326 4.823 -0.497 RESID 2 (K): C 176.266 176.266 175.876 0.390 RESID 2 (K): CA 56.348 56.348 56.367 -0.020 RESID 2 (K): CB 33.219 33.219 33.926 -0.707 RESID 2 (K): H 8.512 8.512 8.406 0.106 RESID 3 (S): N 118.350 118.350 116.464 1.886 RESID 3 (S): HA 4.631 4.631 4.441 0.190 RESID 3 (S): C 175.421 175.421 174.749 0.672 RESID 3 (S): CA 57.629 57.629 58.216 -0.587 RESID 3 (S): CB 64.079 64.079 63.717 0.362 RESID 3 (S): H 8.426 8.426 7.939 0.487 RESID 4 (T): N 127.775 127.775 118.413 9.362 RESID 4 (T): HA 4.482 4.482 4.429 0.053 RESID 4 (T): C 174.680 174.680 175.333 -0.653 RESID 4 (T): CA 62.001 62.001 63.044 -1.043 RESID 4 (T): CB 70.137 70.137 69.631 0.506 RESID 4 (T): H 9.971 9.971 8.323 1.648 RESID 5 (F): N 123.021 123.021 122.963 0.058 RESID 5 (F): HA 4.125 4.125 4.398 -0.273 RESID 5 (F): C 177.064 177.064 176.065 0.999 RESID 5 (F): CA 63.041 63.041 60.385 2.656 RESID 5 (F): CB 40.828 40.828 39.148 1.680 RESID 5 (F): H 8.863 8.863 8.532 0.331 RESID 6 (K): N 114.006 114.006 119.025 -5.019 RESID 6 (K): HA 3.916 3.916 3.470 0.446 RESID 6 (K): C 177.535 177.535 178.230 -0.695 RESID 6 (K): CA 60.026 60.026 58.255 1.772 RESID 6 (K): CB 33.611 33.611 31.885 1.726 RESID 6 (K): H 8.661 8.661 8.078 0.583 RESID 7 (S): N 111.149 111.149 113.817 -2.668 RESID 7 (S): HA 4.275 4.275 4.105 0.170 RESID 7 (S): C 175.689 175.689 175.706 -0.017 RESID 7 (S): CA 60.007 60.007 60.339 -0.332 RESID 7 (S): CB 63.759 63.759 62.851 0.908 RESID 7 (S): H 7.552 7.552 8.258 -0.706 RESID 8 (E): N 122.296 122.296 120.384 1.912 RESID 8 (E): HA 3.818 3.818 4.077 -0.259 RESID 8 (E): C 176.068 176.068 176.918 -0.850 RESID 8 (E): CA 58.137 58.137 58.441 -0.304 RESID 8 (E): CB 30.965 30.965 30.074 0.891 RESID 8 (E): H 7.924 7.924 7.440 0.484 RESID 9 (Y): N 115.131 115.131 113.155 1.976 RESID 9 (Y): HA 5.066 5.066 4.960 0.106 RESID 9 (Y): CA 53.958 53.958 54.095 -0.137 RESID 9 (Y): CB 41.055 41.055 37.629 3.426 RESID 9 (Y): H 7.052 7.052 6.980 0.072 RESID 10 (P): HA 4.708 4.708 4.632 0.076 RESID 10 (P): C 177.384 177.384 177.465 -0.081 RESID 10 (P): CA 62.279 62.279 61.791 0.488 RESID 10 (P): CB 33.087 33.087 32.808 0.279 RESID 11 (F): N 125.307 125.307 121.256 4.051 RESID 11 (F): HA 3.883 3.883 4.316 -0.433 RESID 11 (F): C 176.157 176.157 177.069 -0.912 RESID 11 (F): CA 63.156 63.156 62.268 0.888 RESID 11 (F): CB 39.935 39.935 39.384 0.551 RESID 11 (F): H 9.385 9.385 8.735 0.650 RESID 12 (E): N 115.356 115.356 117.856 -2.500 RESID 12 (E): HA 3.857 3.857 4.034 -0.177 RESID 12 (E): C 179.598 179.598 178.839 0.759 RESID 12 (E): CA 60.317 60.317 59.823 0.494 RESID 12 (E): CB 28.642 28.642 28.889 -0.247 RESID 12 (E): H 9.800 9.800 9.117 0.683 RESID 13 (K): N 118.194 118.194 119.490 -1.296 RESID 13 (K): HA 4.246 4.246 4.230 0.016 RESID 13 (K): C 178.804 178.804 178.276 0.528 RESID 13 (K): CA 58.143 58.143 58.213 -0.070 RESID 13 (K): CB 32.770 32.770 32.445 0.325 RESID 13 (K): H 7.160 7.160 7.271 -0.111 RESID 14 (R): N 120.949 120.949 119.038 1.911 RESID 14 (R): HA 3.892 3.892 4.330 -0.438 RESID 14 (R): C 176.858 176.858 178.472 -1.614 RESID 14 (R): CA 61.520 61.520 59.360 2.160 RESID 14 (R): CB 32.840 32.840 30.268 2.572 RESID 14 (R): H 7.686 7.686 8.531 -0.845 RESID 15 (K): N 119.224 119.224 119.038 0.186 RESID 15 (K): HA 4.449 4.449 4.445 0.004 RESID 15 (K): C 177.796 177.796 177.791 0.005 RESID 15 (K): CA 57.366 57.366 58.335 -0.969 RESID 15 (K): CB 32.529 32.529 31.965 0.564 RESID 15 (K): H 8.667 8.667 8.365 0.302 RESID 16 (A): N 117.777 117.777 121.826 -4.049 RESID 16 (A): HA 4.164 4.164 3.987 0.177 RESID 16 (A): C 180.641 180.641 179.374 1.267 RESID 16 (A): CA 54.627 54.627 54.550 0.077 RESID 16 (A): CB 18.114 18.114 18.133 -0.019 RESID 16 (A): H 7.305 7.305 7.500 -0.195 RESID 17 (E): N 119.934 119.934 118.680 1.254 RESID 17 (E): HA 4.695 4.695 4.038 0.657 RESID 17 (E): C 178.339 178.339 178.443 -0.104 RESID 17 (E): CA 58.173 58.173 58.876 -0.702 RESID 17 (E): CB 28.765 28.765 29.556 -0.791 RESID 17 (E): H 7.849 7.849 7.731 0.118 RESID 18 (S): N 117.685 117.685 113.170 4.515 RESID 18 (S): HA 3.542 3.542 3.911 -0.369 RESID 18 (S): C 178.206 178.206 176.458 1.748 RESID 18 (S): CA 62.108 62.108 61.004 1.104 RESID 18 (S): CB 59.839 59.839 62.519 -2.680 RESID 18 (S): H 8.785 8.785 7.447 1.338 RESID 19 (E): N 124.346 124.346 120.833 3.513 RESID 19 (E): HA 3.988 3.988 4.195 -0.207 RESID 19 (E): C 178.788 178.788 177.776 1.012 RESID 19 (E): CA 59.701 59.701 58.364 1.337 RESID 19 (E): CB 29.318 29.318 29.903 -0.585 RESID 19 (E): H 8.052 8.052 7.729 0.323 RESID 20 (R): N 122.089 122.089 117.318 4.771 RESID 20 (R): HA 4.093 4.093 4.413 -0.320 RESID 20 (R): C 179.458 179.458 178.045 1.413 RESID 20 (R): CA 59.500 59.500 57.707 1.793 RESID 20 (R): CB 30.412 30.412 30.957 -0.545 RESID 20 (R): H 7.958 7.958 7.945 0.013 RESID 21 (I): N 119.893 119.893 121.047 -1.154 RESID 21 (I): HA 3.623 3.623 3.788 -0.165 RESID 21 (I): C 176.842 176.842 177.193 -0.351 RESID 21 (I): CA 65.145 65.145 64.706 0.439 RESID 21 (I): CB 38.195 38.195 37.830 0.365 RESID 21 (I): H 8.277 8.277 8.645 -0.368 RESID 22 (A): N 121.816 121.816 120.705 1.111 RESID 22 (A): HA 4.071 4.071 4.086 -0.015 RESID 22 (A): C 179.199 179.199 177.746 1.453 RESID 22 (A): CA 54.519 54.519 54.177 0.342 RESID 22 (A): CB 18.001 18.001 18.416 -0.415 RESID 22 (A): H 7.962 7.962 8.042 -0.080 RESID 23 (D): N 114.866 114.866 117.737 -2.871 RESID 23 (D): HA 4.401 4.401 4.557 -0.156 RESID 23 (D): C 177.324 177.324 178.074 -0.750 RESID 23 (D): CA 56.248 56.248 55.297 0.951 RESID 23 (D): CB 42.193 42.193 41.575 0.618 RESID 23 (D): H 7.368 7.368 7.742 -0.374 RESID 24 (R): N 116.868 116.868 119.423 -2.555 RESID 24 (R): HA 3.922 3.922 3.767 0.155 RESID 24 (R): C 176.266 176.266 176.506 -0.240 RESID 24 (R): CA 57.158 57.158 58.059 -0.902 RESID 24 (R): CB 31.477 31.477 30.727 0.750 RESID 24 (R): H 7.815 7.815 8.075 -0.260 RESID 25 (F): N 116.737 116.737 115.113 1.624 RESID 25 (F): HA 5.084 5.084 4.869 0.215 RESID 25 (F): CA 54.304 54.304 55.163 -0.860 RESID 25 (F): CB 39.026 39.026 39.435 -0.409 RESID 25 (F): H 8.658 8.658 7.841 0.817 RESID 26 (P): HA 4.503 4.503 4.377 0.126 RESID 26 (P): C 177.538 177.538 177.251 0.287 RESID 26 (P): CA 64.394 64.394 64.360 0.034 RESID 26 (P): CB 31.961 31.961 32.090 -0.129 RESID 27 (N): N 114.596 114.596 117.750 -3.154 RESID 27 (N): HA 4.725 4.725 4.793 -0.068 RESID 27 (N): C 174.678 174.678 174.168 0.510 RESID 27 (N): CA 52.868 52.868 52.869 -0.001 RESID 27 (N): CB 38.331 38.331 38.573 -0.242 RESID 27 (N): H 8.537 8.537 8.611 -0.074 RESID 28 (R): N 116.946 116.946 119.231 -2.285 RESID 28 (R): HA 4.769 4.769 4.530 0.239 RESID 28 (R): C 174.469 174.469 174.454 0.015 RESID 28 (R): CA 52.948 52.948 54.273 -1.325 RESID 28 (R): CB 32.941 32.941 33.137 -0.196 RESID 28 (R): H 7.580 7.580 7.231 0.349 RESID 29 (I): N 121.854 121.854 120.911 0.943 RESID 29 (I): HA 4.098 4.098 4.145 -0.047 RESID 29 (I): CA 55.558 55.558 56.834 -1.276 RESID 29 (I): CB 38.805 38.805 39.306 -0.501 RESID 29 (I): H 9.262 9.262 8.713 0.549 RESID 30 (P): HA 4.856 4.856 4.716 0.140 RESID 30 (P): C 174.121 174.121 176.424 -2.303 RESID 30 (P): CA 61.705 61.705 62.654 -0.949 RESID 30 (P): CB 30.966 30.966 30.611 0.355 RESID 31 (V): N 127.197 127.197 120.532 6.665 RESID 31 (V): HA 4.997 4.997 4.886 0.111 RESID 31 (V): C 174.181 174.181 173.775 0.406 RESID 31 (V): CA 60.620 60.620 59.370 1.250 RESID 31 (V): CB 35.645 35.645 35.721 -0.076 RESID 31 (V): H 9.096 9.096 9.061 0.035 RESID 32 (I): N 127.157 127.157 120.808 6.349 RESID 32 (I): HA 4.917 4.917 4.548 0.369 RESID 32 (I): C 174.991 174.991 175.252 -0.261 RESID 32 (I): CA 56.589 56.589 59.792 -3.203 RESID 32 (I): CB 35.908 35.908 38.632 -2.724 RESID 32 (I): H 8.775 8.775 8.484 0.291 RESID 33 (C): N 129.280 129.280 127.383 1.897 RESID 33 (C): HA 5.559 5.559 4.542 1.017 RESID 33 (C): C 173.218 173.218 173.467 -0.249 RESID 33 (C): CA 57.121 57.121 59.582 -2.461 RESID 33 (C): CB 28.880 28.880 28.657 0.223 RESID 33 (C): H 9.738 9.738 9.248 0.490 RESID 34 (E): N 124.130 124.130 124.375 -0.245 RESID 34 (E): HA 4.977 4.977 4.663 0.314 RESID 34 (E): C 174.190 174.190 173.912 0.278 RESID 34 (E): CA 54.308 54.308 55.301 -0.993 RESID 34 (E): CB 35.281 35.281 33.329 1.952 RESID 34 (E): H 8.531 8.531 8.129 0.402 RESID 35 (K): N 123.562 123.562 124.076 -0.514 RESID 35 (K): HA 3.056 3.056 3.850 -0.794 RESID 35 (K): C 177.452 177.452 176.442 1.010 RESID 35 (K): CA 56.374 56.374 54.253 2.121 RESID 35 (K): CB 32.750 32.750 32.794 -0.044 RESID 35 (K): H 8.949 8.949 8.558 0.391 RESID 36 (A): N 129.494 129.494 128.667 0.827 RESID 36 (A): HA 4.163 4.163 4.101 0.062 RESID 36 (A): C 178.375 178.375 177.602 0.773 RESID 36 (A): CA 52.702 52.702 52.799 -0.097 RESID 36 (A): CB 18.673 18.673 19.331 -0.658 RESID 36 (A): H 8.561 8.561 7.769 0.792 RESID 37 (E): N 125.115 125.115 118.785 6.330 RESID 37 (E): HA 3.959 3.959 4.128 -0.169 RESID 37 (E): C 177.516 177.516 178.163 -0.647 RESID 37 (E): CA 59.302 59.302 57.521 1.781 RESID 37 (E): CB 30.154 30.154 29.908 0.246 RESID 37 (E): H 8.648 8.648 8.669 -0.021 RESID 38 (K): N 115.020 115.020 119.911 -4.891 RESID 38 (K): HA 4.188 4.188 4.043 0.145 RESID 38 (K): C 176.244 176.244 176.797 -0.553 RESID 38 (K): CA 56.564 56.564 57.678 -1.113 RESID 38 (K): CB 31.484 31.484 32.416 -0.932 RESID 38 (K): H 8.494 8.494 8.285 0.209 RESID 39 (S): N 113.091 113.091 112.726 0.365 RESID 39 (S): HA 4.535 4.535 4.270 0.265 RESID 39 (S): C 174.896 174.896 174.414 0.482 RESID 39 (S): CA 57.985 57.985 59.455 -1.470 RESID 39 (S): CB 65.000 65.000 63.612 1.388 RESID 39 (S): H 7.346 7.346 7.904 -0.558 RESID 40 (D): N 127.375 127.375 120.427 6.948 RESID 40 (D): HA 4.782 4.782 4.859 -0.077 RESID 40 (D): C 175.205 175.205 176.290 -1.085 RESID 40 (D): CA 53.549 53.549 53.817 -0.268 RESID 40 (D): CB 39.916 39.916 41.459 -1.543 RESID 40 (D): H 8.744 8.744 8.583 0.161 RESID 41 (I): N 122.943 122.943 119.740 3.203 RESID 41 (I): HA 4.661 4.661 4.536 0.125 RESID 41 (I): CA 59.133 59.133 58.634 0.499 RESID 41 (I): CB 40.534 40.534 38.429 2.105 RESID 41 (I): H 7.649 7.649 7.300 0.349 RESID 42 (P): HA 4.414 4.414 4.531 -0.117 RESID 42 (P): C 175.952 175.952 176.109 -0.157 RESID 42 (P): CA 63.829 63.829 62.607 1.222 RESID 42 (P): CB 32.895 32.895 32.153 0.742 RESID 43 (E): N 120.369 120.369 123.598 -3.229 RESID 43 (E): HA 4.298 4.298 4.178 0.120 RESID 43 (E): C 175.316 175.316 176.801 -1.485 RESID 43 (E): CA 56.400 56.400 56.341 0.059 RESID 43 (E): CB 31.282 31.282 30.636 0.646 RESID 43 (E): H 8.393 8.393 8.426 -0.033 RESID 44 (I): N 123.670 123.670 125.192 -1.522 RESID 44 (I): HA 4.419 4.419 4.108 0.311 RESID 44 (I): C 174.786 174.786 176.101 -1.315 RESID 44 (I): CA 61.027 61.027 61.604 -0.577 RESID 44 (I): CB 40.509 40.509 39.289 1.220 RESID 44 (I): H 8.067 8.067 8.326 -0.259 RESID 45 (D): N 123.340 123.340 122.045 1.295 RESID 45 (D): HA 4.412 4.412 4.517 -0.105 RESID 45 (D): C 175.494 175.494 175.631 -0.137 RESID 45 (D): CA 55.467 55.467 57.544 -2.077 RESID 45 (D): CB 40.320 40.320 41.338 -1.018 RESID 45 (D): H 8.468 8.468 8.726 -0.258 RESID 46 (K): N 121.295 121.295 114.465 6.830 RESID 46 (K): HA 4.428 4.428 4.809 -0.381 RESID 46 (K): CA 56.020 56.020 54.563 1.457 RESID 46 (K): CB 34.644 34.644 34.944 -0.300 RESID 46 (K): H 7.319 7.319 7.575 -0.256 RESID 47 (R): N 124.949 124.949 120.275 4.674 RESID 47 (R): HA 5.271 5.271 4.960 0.311 RESID 47 (R): C 173.546 173.546 175.134 -1.588 RESID 47 (R): CA 55.581 55.581 55.438 0.143 RESID 47 (R): CB 32.992 32.992 30.497 2.495 RESID 47 (R): H 8.558 8.558 8.442 0.116 RESID 48 (K): N 122.812 122.812 124.377 -1.565 RESID 48 (K): HA 5.030 5.030 4.256 0.774 RESID 48 (K): C 174.301 174.301 173.916 0.385 RESID 48 (K): CA 55.042 55.042 56.226 -1.184 RESID 48 (K): CB 34.065 34.065 33.817 0.248 RESID 48 (K): H 7.440 7.440 8.208 -0.768 RESID 49 (Y): N 124.842 124.842 124.760 0.082 RESID 49 (Y): HA 4.721 4.721 4.670 0.051 RESID 49 (Y): C 173.674 173.674 174.012 -0.338 RESID 49 (Y): CA 57.192 57.192 57.113 0.079 RESID 49 (Y): CB 43.123 43.123 42.335 0.788 RESID 49 (Y): H 9.590 9.590 9.033 0.557 RESID 50 (L): N 124.138 124.138 127.409 -3.271 RESID 50 (L): HA 4.753 4.753 4.666 0.087 RESID 50 (L): C 176.050 176.050 175.510 0.540 RESID 50 (L): CA 53.158 53.158 54.080 -0.922 RESID 50 (L): CB 41.155 41.155 41.627 -0.471 RESID 50 (L): H 8.901 8.901 8.757 0.144 RESID 51 (V): N 123.181 123.181 119.655 3.526 RESID 51 (V): HA 3.948 3.948 4.574 -0.626 RESID 51 (V): CA 59.724 59.724 59.037 0.687 RESID 51 (V): CB 33.605 33.605 32.441 1.164 RESID 51 (V): H 8.513 8.513 7.915 0.598 RESID 52 (P): HA 4.305 4.305 4.383 -0.078 RESID 52 (P): C 176.607 176.607 176.065 0.542 RESID 52 (P): CA 63.950 63.950 62.005 1.945 RESID 52 (P): CB 32.163 32.163 32.477 -0.314 RESID 53 (A): N 123.771 123.771 120.186 3.585 RESID 53 (A): HA 3.720 3.720 4.204 -0.484 RESID 53 (A): C 176.409 176.409 176.891 -0.482 RESID 53 (A): CA 54.742 54.742 52.627 2.115 RESID 53 (A): CB 18.948 18.948 19.443 -0.495 RESID 53 (A): H 7.926 7.926 8.310 -0.384 RESID 54 (D): N 111.152 111.152 117.775 -6.623 RESID 54 (D): HA 4.621 4.621 4.639 -0.018 RESID 54 (D): C 175.823 175.823 176.083 -0.260 RESID 54 (D): CA 52.744 52.744 54.390 -1.646 RESID 54 (D): CB 39.861 39.861 41.398 -1.537 RESID 54 (D): H 8.106 8.106 7.973 0.133 RESID 55 (L): N 121.263 121.263 122.672 -1.409 RESID 55 (L): HA 4.351 4.351 4.354 -0.003 RESID 55 (L): C 177.459 177.459 176.914 0.545 RESID 55 (L): CA 55.472 55.472 54.791 0.681 RESID 55 (L): CB 43.593 43.593 42.447 1.146 RESID 55 (L): H 7.295 7.295 7.813 -0.518 RESID 56 (T): N 114.222 114.222 117.432 -3.210 RESID 56 (T): HA 5.233 5.233 4.599 0.634 RESID 56 (T): C 176.538 176.538 175.660 0.878 RESID 56 (T): CA 60.318 60.318 61.377 -1.059 RESID 56 (T): CB 71.303 71.303 70.596 0.707 RESID 56 (T): H 8.476 8.476 8.138 0.338 RESID 57 (V): N 122.331 122.331 119.944 2.387 RESID 57 (V): HA 3.738 3.738 4.024 -0.286 RESID 57 (V): C 178.743 178.743 177.836 0.907 RESID 57 (V): CA 66.797 66.797 66.064 0.733 RESID 57 (V): CB 31.801 31.801 32.113 -0.312 RESID 57 (V): H 8.806 8.806 7.846 0.960 RESID 58 (G): N 105.470 105.470 105.766 -0.296 RESID 58 (G): C 176.924 176.924 176.298 0.626 RESID 58 (G): CA 47.317 47.317 47.054 0.263 RESID 58 (G): H 9.381 9.381 7.979 1.402 RESID 59 (Q): N 121.492 121.492 119.348 2.144 RESID 59 (Q): HA 4.166 4.166 4.331 -0.165 RESID 59 (Q): C 178.605 178.605 177.816 0.789 RESID 59 (Q): CA 58.764 58.764 57.426 1.338 RESID 59 (Q): CB 29.129 29.129 29.071 0.058 RESID 59 (Q): H 8.027 8.027 7.883 0.144 RESID 60 (F): N 122.595 122.595 121.331 1.264 RESID 60 (F): HA 4.291 4.291 4.286 0.005 RESID 60 (F): C 176.690 176.690 177.241 -0.551 RESID 60 (F): CA 61.502 61.502 60.334 1.167 RESID 60 (F): CB 39.155 39.155 39.300 -0.145 RESID 60 (F): H 8.522 8.522 7.883 0.639 RESID 61 (V): N 118.720 118.720 119.783 -1.063 RESID 61 (V): HA 3.070 3.070 3.189 -0.119 RESID 61 (V): C 176.872 176.872 177.001 -0.129 RESID 61 (V): CA 67.040 67.040 66.676 0.364 RESID 61 (V): CB 31.119 31.119 31.288 -0.169 RESID 61 (V): H 8.705 8.705 8.325 0.380 RESID 62 (Y): N 118.462 118.462 118.365 0.097 RESID 62 (Y): HA 3.987 3.987 4.056 -0.069 RESID 62 (Y): C 177.325 177.325 175.980 1.345 RESID 62 (Y): CA 61.685 61.685 60.411 1.274 RESID 62 (Y): CB 37.906 37.906 37.681 0.225 RESID 62 (Y): H 7.373 7.373 7.903 -0.530 RESID 63 (V): N 119.137 119.137 116.347 2.790 RESID 63 (V): HA 3.342 3.342 3.136 0.206 RESID 63 (V): C 178.326 178.326 177.383 0.943 RESID 63 (V): CA 66.615 66.615 64.480 2.135 RESID 63 (V): CB 31.157 31.157 31.692 -0.535 RESID 63 (V): H 7.376 7.376 7.639 -0.263 RESID 64 (I): N 118.858 118.858 119.949 -1.091 RESID 64 (I): HA 3.279 3.279 3.676 -0.397 RESID 64 (I): C 177.653 177.653 178.049 -0.396 RESID 64 (I): CA 63.682 63.682 61.006 2.676 RESID 64 (I): CB 36.150 36.150 35.936 0.214 RESID 64 (I): H 7.366 7.366 7.519 -0.153 RESID 65 (R): N 118.729 118.729 118.581 0.148 RESID 65 (R): HA 3.397 3.397 4.022 -0.625 RESID 65 (R): C 178.284 178.284 177.550 0.734 RESID 65 (R): CA 60.078 60.078 57.728 2.350 RESID 65 (R): CB 30.022 30.022 29.904 0.117 RESID 65 (R): H 8.463 8.463 8.320 0.143 RESID 66 (K): N 116.643 116.643 118.989 -2.346 RESID 66 (K): HA 3.951 3.951 4.138 -0.187 RESID 66 (K): C 178.989 178.989 178.277 0.712 RESID 66 (K): CA 58.347 58.347 58.619 -0.272 RESID 66 (K): CB 31.938 31.938 32.485 -0.547 RESID 66 (K): H 7.536 7.536 7.545 -0.009 RESID 67 (R): N 119.051 119.051 119.573 -0.522 RESID 67 (R): HA 4.104 4.104 4.049 0.055 RESID 67 (R): C 178.122 178.122 178.537 -0.415 RESID 67 (R): CA 58.182 58.182 58.653 -0.471 RESID 67 (R): CB 30.273 30.273 30.265 0.008 RESID 67 (R): H 7.783 7.783 7.524 0.259 RESID 68 (I): N 112.456 112.456 113.314 -0.858 RESID 68 (I): HA 4.223 4.223 4.001 0.222 RESID 68 (I): C 174.568 174.568 175.491 -0.923 RESID 68 (I): CA 61.502 61.502 61.613 -0.111 RESID 68 (I): CB 38.643 38.643 37.791 0.852 RESID 68 (I): H 7.675 7.675 7.162 0.513 RESID 69 (M): N 118.509 118.509 112.918 5.591 RESID 69 (M): HA 3.982 3.982 4.177 -0.195 RESID 69 (M): C 175.482 175.482 174.799 0.683 RESID 69 (M): CA 55.811 55.811 55.751 0.060 RESID 69 (M): CB 29.392 29.392 30.328 -0.936 RESID 69 (M): H 7.805 7.805 7.557 0.248 RESID 70 (L): N 121.952 121.952 120.713 1.239 RESID 70 (L): HA 4.603 4.603 4.343 0.260 RESID 70 (L): CA 52.560 52.560 53.557 -0.997 RESID 70 (L): CB 44.045 44.045 42.095 1.950 RESID 70 (L): H 7.493 7.493 7.609 -0.116 RESID 71 (P): HA 4.678 4.678 4.788 -0.110 RESID 71 (P): CA 62.124 62.124 61.129 0.995 RESID 71 (P): CB 31.307 31.307 31.241 0.066 RESID 72 (P): HA 4.123 4.123 4.378 -0.255 RESID 72 (P): C 177.052 177.052 176.591 0.461 RESID 72 (P): CA 64.924 64.924 64.217 0.707 RESID 72 (P): CB 32.049 32.049 32.022 0.027 RESID 73 (E): N 115.091 115.091 116.062 -0.971 RESID 73 (E): HA 4.181 4.181 4.339 -0.158 RESID 73 (E): C 176.459 176.459 176.537 -0.078 RESID 73 (E): CA 57.774 57.774 56.247 1.527 RESID 73 (E): CB 28.321 28.321 29.002 -0.680 RESID 73 (E): H 9.065 9.065 8.544 0.521 RESID 74 (K): N 121.755 121.755 119.647 2.108 RESID 74 (K): HA 4.520 4.520 4.617 -0.097 RESID 74 (K): C 174.789 174.789 174.835 -0.046 RESID 74 (K): CA 54.789 54.789 55.141 -0.352 RESID 74 (K): CB 32.882 32.882 36.000 -3.118 RESID 74 (K): H 7.797 7.797 7.536 0.261 RESID 75 (A): N 127.848 127.848 122.785 5.063 RESID 75 (A): HA 4.072 4.072 4.730 -0.658 RESID 75 (A): C 175.710 175.710 175.264 0.446 RESID 75 (A): CA 52.226 52.226 51.014 1.212 RESID 75 (A): CB 20.956 20.956 21.456 -0.500 RESID 75 (A): H 8.410 8.410 8.520 -0.110 RESID 76 (I): N 114.298 114.298 121.412 -7.114 RESID 76 (I): HA 4.593 4.593 4.664 -0.071 RESID 76 (I): C 172.379 172.379 173.903 -1.524 RESID 76 (I): CA 59.699 59.699 61.005 -1.306 RESID 76 (I): CB 41.218 41.218 40.547 0.670 RESID 76 (I): H 7.193 7.193 7.843 -0.650 RESID 77 (F): N 124.094 124.094 126.755 -2.661 RESID 77 (F): HA 4.556 4.556 4.889 -0.333 RESID 77 (F): C 174.359 174.359 174.781 -0.422 RESID 77 (F): CA 56.596 56.596 56.225 0.371 RESID 77 (F): CB 42.370 42.370 42.606 -0.236 RESID 77 (F): H 8.931 8.931 9.388 -0.457 RESID 78 (I): N 117.724 117.724 121.239 -3.515 RESID 78 (I): HA 5.233 5.233 5.071 0.162 RESID 78 (I): C 173.334 173.334 175.254 -1.920 RESID 78 (I): CA 58.130 58.130 60.351 -2.221 RESID 78 (I): CB 39.360 39.360 38.441 0.919 RESID 78 (I): H 8.025 8.025 8.790 -0.765 RESID 79 (F): N 121.084 121.084 125.610 -4.526 RESID 79 (F): HA 5.365 5.365 4.798 0.567 RESID 79 (F): C 176.270 176.270 173.909 2.361 RESID 79 (F): CA 55.948 55.948 57.114 -1.166 RESID 79 (F): CB 42.763 42.763 42.846 -0.083 RESID 79 (F): H 9.210 9.210 9.150 0.060 RESID 80 (V): N 117.974 117.974 122.210 -4.236 RESID 80 (V): HA 4.520 4.520 4.472 0.048 RESID 80 (V): C 175.699 175.699 175.608 0.091 RESID 80 (V): CA 60.484 60.484 61.316 -0.832 RESID 80 (V): CB 34.263 34.263 33.735 0.528 RESID 80 (V): H 8.832 8.832 8.173 0.659 RESID 81 (N): N 127.615 127.615 125.863 1.752 RESID 81 (N): HA 4.339 4.339 4.357 -0.018 RESID 81 (N): C 174.036 174.036 174.510 -0.474 RESID 81 (N): CA 55.231 55.231 54.625 0.606 RESID 81 (N): CB 37.408 37.408 37.899 -0.491 RESID 81 (N): H 9.689 9.689 9.281 0.408 RESID 82 (D): N 112.699 112.699 115.040 -2.341 RESID 82 (D): HA 4.135 4.135 4.354 -0.219 RESID 82 (D): C 174.560 174.560 174.753 -0.193 RESID 82 (D): CA 55.638 55.638 55.628 0.010 RESID 82 (D): CB 39.564 39.564 40.330 -0.766 RESID 82 (D): H 8.772 8.772 8.521 0.251 RESID 83 (T): N 112.567 112.567 114.853 -2.286 RESID 83 (T): HA 4.715 4.715 4.651 0.064 RESID 83 (T): C 172.200 172.200 173.663 -1.463 RESID 83 (T): CA 60.868 60.868 61.521 -0.653 RESID 83 (T): CB 72.206 72.206 70.527 1.679 RESID 83 (T): H 8.080 8.080 7.973 0.107 RESID 84 (L): N 125.810 125.810 130.904 -5.094 RESID 84 (L): HA 5.127 5.127 4.582 0.545 RESID 84 (L): CA 51.927 51.927 53.004 -1.077 RESID 84 (L): CB 42.779 42.779 42.022 0.757 RESID 84 (L): H 8.520 8.520 8.653 -0.133 RESID 85 (P): HA 4.835 4.835 4.721 0.114 RESID 85 (P): CA 60.910 60.910 61.206 -0.296 RESID 85 (P): CB 30.852 30.852 31.292 -0.440 RESID 86 (P): HA 4.577 4.577 4.523 0.054 RESID 86 (P): C 177.830 177.830 176.733 1.097 RESID 86 (P): CA 62.424 62.424 62.472 -0.048 RESID 86 (P): CB 31.910 31.910 32.210 -0.300 RESID 87 (T): N 114.642 114.642 107.506 7.136 RESID 87 (T): HA 3.802 3.802 4.363 -0.561 RESID 87 (T): C 175.702 175.702 175.994 -0.292 RESID 87 (T): CA 65.079 65.079 64.285 0.794 RESID 87 (T): CB 68.818 68.818 68.923 -0.105 RESID 87 (T): H 8.291 8.291 8.056 0.235 RESID 88 (A): N 119.706 119.706 123.044 -3.338 RESID 88 (A): HA 4.420 4.420 4.339 0.081 RESID 88 (A): C 177.690 177.690 178.112 -0.422 RESID 88 (A): CA 52.118 52.118 52.178 -0.060 RESID 88 (A): CB 19.334 19.334 17.507 1.827 RESID 88 (A): H 8.031 8.031 8.152 -0.121 RESID 89 (A): N 120.388 120.388 122.348 -1.960 RESID 89 (A): HA 4.179 4.179 4.262 -0.083 RESID 89 (A): C 176.520 176.520 176.506 0.014 RESID 89 (A): CA 52.454 52.454 51.051 1.403 RESID 89 (A): CB 19.301 19.301 17.025 2.276 RESID 89 (A): H 7.465 7.465 8.134 -0.669 RESID 90 (L): N 119.307 119.307 122.338 -3.031 RESID 90 (L): HA 4.490 4.490 3.968 0.522 RESID 90 (L): C 179.555 179.555 177.867 1.688 RESID 90 (L): CA 54.578 54.578 56.004 -1.426 RESID 90 (L): CB 42.689 42.689 41.593 1.097 RESID 90 (L): H 8.458 8.458 8.444 0.014 RESID 91 (M): N 121.586 121.586 124.719 -3.133 RESID 91 (M): HA 4.231 4.231 3.872 0.359 RESID 91 (M): C 178.860 178.860 178.504 0.356 RESID 91 (M): CA 56.938 56.938 59.391 -2.453 RESID 91 (M): CB 29.372 29.372 31.728 -2.356 RESID 91 (M): H 9.203 9.203 8.558 0.645 RESID 92 (S): N 112.826 112.826 114.825 -1.999 RESID 92 (S): HA 3.978 3.978 4.102 -0.124 RESID 92 (S): C 176.318 176.318 176.290 0.028 RESID 92 (S): CA 60.871 60.871 61.331 -0.460 RESID 92 (S): CB 61.575 61.575 62.909 -1.334 RESID 92 (S): H 8.717 8.717 8.392 0.325 RESID 93 (A): N 126.735 126.735 123.825 2.910 RESID 93 (A): HA 4.357 4.357 4.169 0.188 RESID 93 (A): C 180.789 180.789 179.061 1.728 RESID 93 (A): CA 54.841 54.841 54.448 0.393 RESID 93 (A): CB 18.603 18.603 18.447 0.156 RESID 93 (A): H 7.058 7.058 8.009 -0.951 RESID 94 (I): N 118.720 118.720 117.219 1.501 RESID 94 (I): HA 4.063 4.063 3.964 0.099 RESID 94 (I): C 178.326 178.326 177.262 1.064 RESID 94 (I): CA 62.755 62.755 62.977 -0.222 RESID 94 (I): CB 36.410 36.410 38.130 -1.720 RESID 94 (I): H 7.872 7.872 7.802 0.070 RESID 95 (Y): N 120.697 120.697 119.890 0.807 RESID 95 (Y): HA 4.007 4.007 4.264 -0.257 RESID 95 (Y): C 176.022 176.022 176.327 -0.305 RESID 95 (Y): CA 62.187 62.187 60.175 2.013 RESID 95 (Y): CB 39.093 39.093 38.798 0.295 RESID 95 (Y): H 8.841 8.841 8.265 0.576 RESID 96 (Q): N 114.982 114.982 117.586 -2.604 RESID 96 (Q): HA 3.778 3.778 4.400 -0.622 RESID 96 (Q): C 177.250 177.250 176.263 0.987 RESID 96 (Q): CA 58.719 58.719 56.489 2.230 RESID 96 (Q): CB 28.286 28.286 29.221 -0.935 RESID 96 (Q): H 7.757 7.757 7.831 -0.074 RESID 97 (E): N 114.340 114.340 117.593 -3.253 RESID 97 (E): HA 4.099 4.099 4.301 -0.202 RESID 97 (E): C 178.140 178.140 176.859 1.281 RESID 97 (E): CA 57.886 57.886 56.666 1.220 RESID 97 (E): CB 31.589 31.589 31.258 0.331 RESID 97 (E): H 7.117 7.117 7.654 -0.537 RESID 98 (H): N 113.377 113.377 117.377 -4.000 RESID 98 (H): HA 4.829 4.829 4.762 0.067 RESID 98 (H): C 175.856 175.856 174.214 1.642 RESID 98 (H): CA 56.738 56.738 54.546 2.192 RESID 98 (H): CB 32.930 32.930 30.958 1.972 RESID 98 (H): H 8.247 8.247 7.841 0.406 RESID 99 (K): N 120.905 120.905 119.000 1.905 RESID 99 (K): HA 3.994 3.994 3.855 0.139 RESID 99 (K): C 174.832 174.832 175.602 -0.770 RESID 99 (K): CA 57.693 57.693 56.719 0.974 RESID 99 (K): CB 31.703 31.703 32.469 -0.766 RESID 99 (K): H 8.065 8.065 7.613 0.452 RESID 100 (D): N 124.188 124.188 120.995 3.193 RESID 100 (D): HA 4.765 4.765 4.934 -0.169 RESID 100 (D): C 177.692 177.692 176.132 1.560 RESID 100 (D): CA 54.030 54.030 52.196 1.834 RESID 100 (D): CB 43.429 43.429 44.066 -0.637 RESID 100 (D): H 9.027 9.027 7.827 1.200 RESID 101 (K): N 125.898 125.898 119.408 6.490 RESID 101 (K): HA 4.239 4.239 4.175 0.064 RESID 101 (K): C 178.053 178.053 176.875 1.178 RESID 101 (K): CA 59.482 59.482 59.093 0.389 RESID 101 (K): CB 32.821 32.821 32.396 0.425 RESID 101 (K): H 8.678 8.678 8.837 -0.159 RESID 102 (D): N 119.326 119.326 116.596 2.730 RESID 102 (D): HA 4.127 4.127 4.309 -0.182 RESID 102 (D): C 176.833 176.833 176.890 -0.057 RESID 102 (D): CA 54.666 54.666 54.243 0.423 RESID 102 (D): CB 39.848 39.848 40.408 -0.560 RESID 102 (D): H 10.276 10.276 8.605 1.671 RESID 103 (G): N 106.059 106.059 108.228 -2.169 RESID 103 (G): C 174.655 174.655 174.494 0.161 RESID 103 (G): CA 45.319 45.319 45.858 -0.539 RESID 103 (G): H 8.173 8.173 8.283 -0.110 RESID 104 (F): N 121.781 121.781 122.214 -0.433 RESID 104 (F): HA 4.682 4.682 4.442 0.240 RESID 104 (F): C 174.830 174.830 176.030 -1.200 RESID 104 (F): CA 59.377 59.377 58.680 0.697 RESID 104 (F): CB 39.938 39.938 39.124 0.814 RESID 104 (F): H 9.600 9.600 8.049 1.551 RESID 105 (L): N 119.929 119.929 123.663 -3.734 RESID 105 (L): HA 4.897 4.897 4.209 0.688 RESID 105 (L): C 173.947 173.947 176.071 -2.124 RESID 105 (L): CA 53.463 53.463 54.234 -0.771 RESID 105 (L): CB 45.066 45.066 43.205 1.861 RESID 105 (L): H 8.376 8.376 8.652 -0.276 RESID 106 (Y): N 127.637 127.637 120.775 6.862 RESID 106 (Y): HA 4.992 4.992 4.846 0.146 RESID 106 (Y): C 176.099 176.099 174.832 1.267 RESID 106 (Y): CA 58.893 58.893 57.157 1.736 RESID 106 (Y): CB 38.140 38.140 38.744 -0.604 RESID 106 (Y): H 9.124 9.124 8.225 0.899 RESID 107 (V): N 121.630 121.630 122.123 -0.493 RESID 107 (V): HA 5.135 5.135 4.539 0.596 RESID 107 (V): C 175.722 175.722 174.800 0.922 RESID 107 (V): CA 59.587 59.587 59.890 -0.303 RESID 107 (V): CB 34.787 34.787 34.526 0.261 RESID 107 (V): H 9.560 9.560 8.639 0.921 RESID 108 (T): N 119.845 119.845 115.479 4.366 RESID 108 (T): HA 6.155 6.155 5.460 0.695 RESID 108 (T): C 174.158 174.158 173.247 0.911 RESID 108 (T): CA 59.869 59.869 61.551 -1.682 RESID 108 (T): CB 72.268 72.268 72.125 0.143 RESID 108 (T): H 9.061 9.061 8.016 1.045 RESID 109 (Y): N 119.706 119.706 119.610 0.096 RESID 109 (Y): HA 6.332 6.332 5.924 0.408 RESID 109 (Y): C 173.366 173.366 173.477 -0.111 RESID 109 (Y): CA 54.655 54.655 55.544 -0.889 RESID 109 (Y): CB 42.250 42.250 41.447 0.803 RESID 109 (Y): H 8.461 8.461 8.892 -0.431 RESID 110 (S): N 112.907 112.907 117.240 -4.333 RESID 110 (S): HA 4.745 4.745 5.071 -0.326 RESID 110 (S): C 173.692 173.692 174.786 -1.094 RESID 110 (S): CA 56.044 56.044 55.387 0.657 RESID 110 (S): CB 66.177 66.177 66.011 0.166 RESID 110 (S): H 9.089 9.089 9.119 -0.030 RESID 111 (G): N 111.054 111.054 109.402 1.652 RESID 111 (G): C 173.331 173.331 173.562 -0.231 RESID 111 (G): CA 45.341 45.341 45.009 0.332 RESID 111 (G): H 8.443 8.443 8.524 -0.081 RESID 112 (E): N 118.801 118.801 119.700 -0.899 RESID 112 (E): HA 4.660 4.660 4.529 0.131 RESID 112 (E): C 174.538 174.538 175.779 -1.241 RESID 112 (E): CA 55.642 55.642 54.758 0.883 RESID 112 (E): CB 32.930 32.930 30.809 2.121 RESID 112 (E): H 8.413 8.413 7.592 0.821 RESID 113 (N): N 118.152 118.152 124.547 -6.395 RESID 113 (N): HA 4.187 4.187 4.841 -0.654 RESID 113 (N): C 175.011 175.011 174.467 0.544 RESID 113 (N): CA 51.910 51.910 52.781 -0.871 RESID 113 (N): CB 36.865 36.865 37.166 -0.301 RESID 113 (N): H 8.207 8.207 8.785 -0.578 RESID 114 (T): N 112.887 112.887 116.857 -3.970 RESID 114 (T): HA 4.190 4.190 4.579 -0.389 RESID 114 (T): C 173.575 173.575 173.399 0.176 RESID 114 (T): CA 61.149 61.149 60.825 0.324 RESID 114 (T): CB 69.859 69.859 69.844 0.015 RESID 114 (T): H 7.411 7.411 7.732 -0.321 RESID 115 (F): N 121.474 121.474 118.198 3.276 RESID 115 (F): HA 4.451 4.451 5.018 -0.567 RESID 115 (F): C 175.078 175.078 175.126 -0.048 RESID 115 (F): CA 57.681 57.681 55.793 1.888 RESID 115 (F): CB 39.569 39.569 38.915 0.654 RESID 115 (F): H 8.021 8.021 7.665 0.356 N HA C CA CB H RESID 2 (K): 5.161 -0.497 0.390 -0.020 -0.707 0.106 RESID 3 (S): 1.886 0.190 0.672 -0.587 0.362 0.487 RESID 4 (T): 9.362 0.053 -0.653 -1.043 0.506 1.648 RESID 5 (F): 0.058 -0.273 0.999 2.656 1.680 0.331 RESID 6 (K): -5.019 0.446 -0.695 1.772 1.726 0.583 RESID 7 (S): -2.668 0.170 -0.017 -0.332 0.908 -0.706 RESID 8 (E): 1.912 -0.259 -0.850 -0.304 0.891 0.484 RESID 9 (Y): 1.976 0.106 ----- -0.137 3.426 0.072 RESID 10 (P): ----- 0.076 -0.081 0.488 0.279 ----- RESID 11 (F): 4.051 -0.433 -0.912 0.888 0.551 0.650 RESID 12 (E): -2.500 -0.177 0.759 0.494 -0.247 0.683 RESID 13 (K): -1.296 0.016 0.528 -0.070 0.325 -0.111 RESID 14 (R): 1.911 -0.438 -1.614 2.160 2.572 -0.845 RESID 15 (K): 0.186 0.004 0.005 -0.969 0.564 0.302 RESID 16 (A): -4.049 0.177 1.267 0.077 -0.019 -0.195 RESID 17 (E): 1.254 0.657 -0.104 -0.702 -0.791 0.118 RESID 18 (S): 4.515 -0.369 1.748 1.104 -2.680 1.338 RESID 19 (E): 3.513 -0.207 1.012 1.337 -0.585 0.323 RESID 20 (R): 4.771 -0.320 1.413 1.793 -0.545 0.013 RESID 21 (I): -1.154 -0.165 -0.351 0.439 0.365 -0.368 RESID 22 (A): 1.111 -0.015 1.453 0.342 -0.415 -0.080 RESID 23 (D): -2.871 -0.156 -0.750 0.951 0.618 -0.374 RESID 24 (R): -2.555 0.155 -0.240 -0.902 0.750 -0.260 RESID 25 (F): 1.624 0.215 ----- -0.860 -0.409 0.817 RESID 26 (P): ----- 0.126 0.287 0.034 -0.129 ----- RESID 27 (N): -3.154 -0.068 0.510 -0.001 -0.242 -0.074 RESID 28 (R): -2.285 0.239 0.015 -1.325 -0.196 0.349 RESID 29 (I): 0.943 -0.047 ----- -1.276 -0.501 0.549 RESID 30 (P): ----- 0.140 -2.303 -0.949 0.355 ----- RESID 31 (V): 6.665 0.111 0.406 1.250 -0.076 0.035 RESID 32 (I): 6.349 0.369 -0.261 -3.203 -2.724 0.291 RESID 33 (C): 1.897 1.017 -0.249 -2.461 0.223 0.490 RESID 34 (E): -0.245 0.314 0.278 -0.993 1.952 0.402 RESID 35 (K): -0.514 -0.794 1.010 2.121 -0.044 0.391 RESID 36 (A): 0.827 0.062 0.773 -0.097 -0.658 0.792 RESID 37 (E): 6.330 -0.169 -0.647 1.781 0.246 -0.021 RESID 38 (K): -4.891 0.145 -0.553 -1.113 -0.932 0.209 RESID 39 (S): 0.365 0.265 0.482 -1.470 1.388 -0.558 RESID 40 (D): 6.948 -0.077 -1.085 -0.268 -1.543 0.161 RESID 41 (I): 3.203 0.125 ----- 0.499 2.105 0.349 RESID 42 (P): ----- -0.117 -0.157 1.222 0.742 ----- RESID 43 (E): -3.229 0.120 -1.485 0.059 0.646 -0.033 RESID 44 (I): -1.522 0.311 -1.315 -0.577 1.220 -0.259 RESID 45 (D): 1.295 -0.105 -0.137 -2.077 -1.018 -0.258 RESID 46 (K): 6.830 -0.381 ----- 1.457 -0.300 -0.256 RESID 47 (R): 4.674 0.311 -1.588 0.143 2.495 0.116 RESID 48 (K): -1.565 0.774 0.385 -1.184 0.248 -0.768 RESID 49 (Y): 0.082 0.051 -0.338 0.079 0.788 0.557 RESID 50 (L): -3.271 0.087 0.540 -0.922 -0.471 0.144 RESID 51 (V): 3.526 -0.626 ----- 0.687 1.164 0.598 RESID 52 (P): ----- -0.078 0.542 1.945 -0.314 ----- RESID 53 (A): 3.585 -0.484 -0.482 2.115 -0.495 -0.384 RESID 54 (D): -6.623 -0.018 -0.260 -1.646 -1.537 0.133 RESID 55 (L): -1.409 -0.003 0.545 0.681 1.146 -0.518 RESID 56 (T): -3.210 0.634 0.878 -1.059 0.707 0.338 RESID 57 (V): 2.387 -0.286 0.907 0.733 -0.312 0.960 RESID 58 (G): -0.296 ----- 0.626 0.263 ----- 1.402 RESID 59 (Q): 2.144 -0.165 0.789 1.338 0.058 0.144 RESID 60 (F): 1.264 0.005 -0.551 1.167 -0.145 0.639 RESID 61 (V): -1.063 -0.119 -0.129 0.364 -0.169 0.380 RESID 62 (Y): 0.097 -0.069 1.345 1.274 0.225 -0.530 RESID 63 (V): 2.790 0.206 0.943 2.135 -0.535 -0.263 RESID 64 (I): -1.091 -0.397 -0.396 2.676 0.214 -0.153 RESID 65 (R): 0.148 -0.625 0.734 2.350 0.117 0.143 RESID 66 (K): -2.346 -0.187 0.712 -0.272 -0.547 -0.009 RESID 67 (R): -0.522 0.055 -0.415 -0.471 0.008 0.259 RESID 68 (I): -0.858 0.222 -0.923 -0.111 0.852 0.513 RESID 69 (M): 5.591 -0.195 0.683 0.060 -0.936 0.248 RESID 70 (L): 1.239 0.260 ----- -0.997 1.950 -0.116 RESID 71 (P): ----- -0.110 ----- 0.995 0.066 ----- RESID 72 (P): ----- -0.255 0.461 0.707 0.027 ----- RESID 73 (E): -0.971 -0.158 -0.078 1.527 -0.680 0.521 RESID 74 (K): 2.108 -0.097 -0.046 -0.352 -3.118 0.261 RESID 75 (A): 5.063 -0.658 0.446 1.212 -0.500 -0.110 RESID 76 (I): -7.114 -0.071 -1.524 -1.306 0.670 -0.650 RESID 77 (F): -2.661 -0.333 -0.422 0.371 -0.236 -0.457 RESID 78 (I): -3.515 0.162 -1.920 -2.221 0.919 -0.765 RESID 79 (F): -4.526 0.567 2.361 -1.166 -0.083 0.060 RESID 80 (V): -4.236 0.048 0.091 -0.832 0.528 0.659 RESID 81 (N): 1.752 -0.018 -0.474 0.606 -0.491 0.408 RESID 82 (D): -2.341 -0.219 -0.193 0.010 -0.766 0.251 RESID 83 (T): -2.286 0.064 -1.463 -0.653 1.679 0.107 RESID 84 (L): -5.094 0.545 ----- -1.077 0.757 -0.133 RESID 85 (P): ----- 0.114 ----- -0.296 -0.440 ----- RESID 86 (P): ----- 0.054 1.097 -0.048 -0.300 ----- RESID 87 (T): 7.136 -0.561 -0.292 0.794 -0.105 0.235 RESID 88 (A): -3.338 0.081 -0.422 -0.060 1.827 -0.121 RESID 89 (A): -1.960 -0.083 0.014 1.403 2.276 -0.669 RESID 90 (L): -3.031 0.522 1.688 -1.426 1.097 0.014 RESID 91 (M): -3.133 0.359 0.356 -2.453 -2.356 0.645 RESID 92 (S): -1.999 -0.124 0.028 -0.460 -1.334 0.325 RESID 93 (A): 2.910 0.188 1.728 0.393 0.156 -0.951 RESID 94 (I): 1.501 0.099 1.064 -0.222 -1.720 0.070 RESID 95 (Y): 0.807 -0.257 -0.305 2.013 0.295 0.576 RESID 96 (Q): -2.604 -0.622 0.987 2.230 -0.935 -0.074 RESID 97 (E): -3.253 -0.202 1.281 1.220 0.331 -0.537 RESID 98 (H): -4.000 0.067 1.642 2.192 1.972 0.406 RESID 99 (K): 1.905 0.139 -0.770 0.974 -0.766 0.452 RESID 100 (D): 3.193 -0.169 1.560 1.834 -0.637 1.200 RESID 101 (K): 6.490 0.064 1.178 0.389 0.425 -0.159 RESID 102 (D): 2.730 -0.182 -0.057 0.423 -0.560 1.671 RESID 103 (G): -2.169 ----- 0.161 -0.539 ----- -0.110 RESID 104 (F): -0.433 0.240 -1.200 0.697 0.814 1.551 RESID 105 (L): -3.734 0.688 -2.124 -0.771 1.861 -0.276 RESID 106 (Y): 6.862 0.146 1.267 1.736 -0.604 0.899 RESID 107 (V): -0.493 0.596 0.922 -0.303 0.261 0.921 RESID 108 (T): 4.366 0.695 0.911 -1.682 0.143 1.045 RESID 109 (Y): 0.096 0.408 -0.111 -0.889 0.803 -0.431 RESID 110 (S): -4.333 -0.326 -1.094 0.657 0.166 -0.030 RESID 111 (G): 1.652 ----- -0.231 0.332 ----- -0.081 RESID 112 (E): -0.899 0.131 -1.241 0.883 2.121 0.821 RESID 113 (N): -6.395 -0.654 0.544 -0.871 -0.301 -0.578 RESID 114 (T): -3.970 -0.389 0.176 0.324 0.015 -0.321 RESID 115 (F): 3.276 -0.567 -0.048 1.888 0.654 0.356 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 106 Average Difference: -0.250 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 118 Average Difference: -0.009 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 105 Average Difference: -0.097 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 115 Average Difference: -0.175 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 112 Average Difference: -0.153 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 106 Average Difference: -0.174 +/- 0.537 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 118.835 3.575 RESID 1 (M): HA 4.455 4.455 5.003 -0.548 RESID 1 (M): C 175.655 175.655 174.295 1.360 RESID 1 (M): CA 55.438 55.438 54.453 0.985 RESID 1 (M): CB 33.126 33.126 36.503 -3.377 RESID 1 (M): H 8.425 8.425 8.706 -0.281 RESID 2 (K): N 123.656 123.656 119.290 4.366 RESID 2 (K): HA 4.326 4.326 4.502 -0.176 RESID 2 (K): C 176.266 176.266 176.106 0.160 RESID 2 (K): CA 56.348 56.348 56.256 0.092 RESID 2 (K): CB 33.219 33.219 34.388 -1.169 RESID 2 (K): H 8.512 8.512 8.384 0.128 RESID 3 (S): N 118.350 118.350 115.078 3.272 RESID 3 (S): HA 4.631 4.631 4.376 0.255 RESID 3 (S): C 175.421 175.421 173.942 1.479 RESID 3 (S): CA 57.629 57.629 58.786 -1.157 RESID 3 (S): CB 64.079 64.079 64.267 -0.188 RESID 3 (S): H 8.426 8.426 7.821 0.605 RESID 4 (T): N 127.775 127.775 109.558 18.217 RESID 4 (T): HA 4.482 4.482 4.523 -0.041 RESID 4 (T): C 174.680 174.680 175.258 -0.578 RESID 4 (T): CA 62.001 62.001 62.399 -0.398 RESID 4 (T): CB 70.137 70.137 68.677 1.460 RESID 4 (T): H 9.971 9.971 8.172 1.799 RESID 5 (F): N 123.021 123.021 121.951 1.070 RESID 5 (F): HA 4.125 4.125 4.500 -0.375 RESID 5 (F): C 177.064 177.064 175.416 1.648 RESID 5 (F): CA 63.041 63.041 59.286 3.755 RESID 5 (F): CB 40.828 40.828 39.009 1.819 RESID 5 (F): H 8.863 8.863 8.638 0.225 RESID 6 (K): N 114.006 114.006 117.428 -3.422 RESID 6 (K): HA 3.916 3.916 4.362 -0.446 RESID 6 (K): C 177.535 177.535 175.992 1.543 RESID 6 (K): CA 60.026 60.026 57.155 2.871 RESID 6 (K): CB 33.611 33.611 33.133 0.478 RESID 6 (K): H 8.661 8.661 8.394 0.267 RESID 7 (S): N 111.149 111.149 113.073 -1.924 RESID 7 (S): HA 4.275 4.275 4.481 -0.206 RESID 7 (S): C 175.689 175.689 175.367 0.322 RESID 7 (S): CA 60.007 60.007 58.665 1.342 RESID 7 (S): CB 63.759 63.759 63.870 -0.111 RESID 7 (S): H 7.552 7.552 7.770 -0.218 RESID 8 (E): N 122.296 122.296 118.762 3.534 RESID 8 (E): HA 3.818 3.818 4.064 -0.246 RESID 8 (E): C 176.068 176.068 174.771 1.297 RESID 8 (E): CA 58.137 58.137 56.901 1.236 RESID 8 (E): CB 30.965 30.965 29.601 1.364 RESID 8 (E): H 7.924 7.924 7.489 0.435 RESID 9 (Y): N 115.131 115.131 111.487 3.644 RESID 9 (Y): HA 5.066 5.066 4.668 0.398 RESID 9 (Y): CA 53.958 53.958 53.968 -0.010 RESID 9 (Y): CB 41.055 41.055 37.618 3.437 RESID 9 (Y): H 7.052 7.052 6.916 0.136 RESID 10 (P): HA 4.708 4.708 4.806 -0.098 RESID 10 (P): C 177.384 177.384 177.200 0.184 RESID 10 (P): CA 62.279 62.279 62.357 -0.078 RESID 10 (P): CB 33.087 33.087 32.927 0.160 RESID 11 (F): N 125.307 125.307 121.068 4.239 RESID 11 (F): HA 3.883 3.883 4.420 -0.537 RESID 11 (F): C 176.157 176.157 176.890 -0.733 RESID 11 (F): CA 63.156 63.156 61.671 1.485 RESID 11 (F): CB 39.935 39.935 39.447 0.488 RESID 11 (F): H 9.385 9.385 8.796 0.589 RESID 12 (E): N 115.356 115.356 117.387 -2.031 RESID 12 (E): HA 3.857 3.857 4.235 -0.378 RESID 12 (E): C 179.598 179.598 178.146 1.452 RESID 12 (E): CA 60.317 60.317 59.084 1.233 RESID 12 (E): CB 28.642 28.642 28.829 -0.187 RESID 12 (E): H 9.800 9.800 9.208 0.592 RESID 13 (K): N 118.194 118.194 119.765 -1.571 RESID 13 (K): HA 4.246 4.246 4.166 0.080 RESID 13 (K): C 178.804 178.804 178.304 0.500 RESID 13 (K): CA 58.143 58.143 58.676 -0.533 RESID 13 (K): CB 32.770 32.770 32.844 -0.074 RESID 13 (K): H 7.160 7.160 7.373 -0.213 RESID 14 (R): N 120.949 120.949 119.714 1.235 RESID 14 (R): HA 3.892 3.892 3.961 -0.069 RESID 14 (R): C 176.858 176.858 178.370 -1.512 RESID 14 (R): CA 61.520 61.520 59.197 2.323 RESID 14 (R): CB 32.840 32.840 30.062 2.778 RESID 14 (R): H 7.686 7.686 7.650 0.036 RESID 15 (K): N 119.224 119.224 120.355 -1.131 RESID 15 (K): HA 4.449 4.449 3.940 0.509 RESID 15 (K): C 177.796 177.796 178.418 -0.622 RESID 15 (K): CA 57.366 57.366 59.218 -1.852 RESID 15 (K): CB 32.529 32.529 31.536 0.993 RESID 15 (K): H 8.667 8.667 8.353 0.314 RESID 16 (A): N 117.777 117.777 120.149 -2.372 RESID 16 (A): HA 4.164 4.164 4.150 0.014 RESID 16 (A): C 180.641 180.641 179.513 1.128 RESID 16 (A): CA 54.627 54.627 54.542 0.085 RESID 16 (A): CB 18.114 18.114 17.890 0.224 RESID 16 (A): H 7.305 7.305 7.553 -0.248 RESID 17 (E): N 119.934 119.934 119.380 0.554 RESID 17 (E): HA 4.695 4.695 4.100 0.595 RESID 17 (E): C 178.339 178.339 178.682 -0.343 RESID 17 (E): CA 58.173 58.173 58.597 -0.424 RESID 17 (E): CB 28.765 28.765 29.280 -0.515 RESID 17 (E): H 7.849 7.849 8.146 -0.297 RESID 18 (S): N 117.685 117.685 114.068 3.617 RESID 18 (S): HA 3.542 3.542 4.009 -0.467 RESID 18 (S): C 178.206 178.206 176.838 1.368 RESID 18 (S): CA 62.108 62.108 60.550 1.558 RESID 18 (S): CB 59.839 59.839 62.391 -2.552 RESID 18 (S): H 8.785 8.785 8.176 0.609 RESID 19 (E): N 124.346 124.346 121.058 3.288 RESID 19 (E): HA 3.988 3.988 4.151 -0.163 RESID 19 (E): C 178.788 178.788 177.316 1.472 RESID 19 (E): CA 59.701 59.701 58.600 1.101 RESID 19 (E): CB 29.318 29.318 29.725 -0.407 RESID 19 (E): H 8.052 8.052 7.695 0.357 RESID 20 (R): N 122.089 122.089 116.963 5.126 RESID 20 (R): HA 4.093 4.093 4.413 -0.320 RESID 20 (R): C 179.458 179.458 177.991 1.467 RESID 20 (R): CA 59.500 59.500 57.879 1.621 RESID 20 (R): CB 30.412 30.412 30.926 -0.514 RESID 20 (R): H 7.958 7.958 7.377 0.581 RESID 21 (I): N 119.893 119.893 121.086 -1.193 RESID 21 (I): HA 3.623 3.623 3.989 -0.366 RESID 21 (I): C 176.842 176.842 177.344 -0.502 RESID 21 (I): CA 65.145 65.145 64.650 0.495 RESID 21 (I): CB 38.195 38.195 37.822 0.373 RESID 21 (I): H 8.277 8.277 8.539 -0.262 RESID 22 (A): N 121.816 121.816 120.812 1.004 RESID 22 (A): HA 4.071 4.071 4.165 -0.094 RESID 22 (A): C 179.199 179.199 177.599 1.600 RESID 22 (A): CA 54.519 54.519 53.999 0.520 RESID 22 (A): CB 18.001 18.001 18.541 -0.540 RESID 22 (A): H 7.962 7.962 7.891 0.071 RESID 23 (D): N 114.866 114.866 117.440 -2.574 RESID 23 (D): HA 4.401 4.401 4.553 -0.152 RESID 23 (D): C 177.324 177.324 178.000 -0.676 RESID 23 (D): CA 56.248 56.248 54.834 1.413 RESID 23 (D): CB 42.193 42.193 41.847 0.346 RESID 23 (D): H 7.368 7.368 7.808 -0.440 RESID 24 (R): N 116.868 116.868 119.181 -2.313 RESID 24 (R): HA 3.922 3.922 3.891 0.031 RESID 24 (R): C 176.266 176.266 176.724 -0.458 RESID 24 (R): CA 57.158 57.158 57.433 -0.275 RESID 24 (R): CB 31.477 31.477 30.738 0.739 RESID 24 (R): H 7.815 7.815 8.029 -0.214 RESID 25 (F): N 116.737 116.737 115.974 0.763 RESID 25 (F): HA 5.084 5.084 5.000 0.084 RESID 25 (F): CA 54.304 54.304 55.005 -0.701 RESID 25 (F): CB 39.026 39.026 39.026 -0.000 RESID 25 (F): H 8.658 8.658 7.762 0.896 RESID 26 (P): HA 4.503 4.503 4.431 0.072 RESID 26 (P): C 177.538 177.538 176.533 1.005 RESID 26 (P): CA 64.394 64.394 64.104 0.290 RESID 26 (P): CB 31.961 31.961 32.032 -0.071 RESID 27 (N): N 114.596 114.596 116.580 -1.984 RESID 27 (N): HA 4.725 4.725 4.803 -0.078 RESID 27 (N): C 174.678 174.678 174.720 -0.042 RESID 27 (N): CA 52.868 52.868 52.685 0.183 RESID 27 (N): CB 38.331 38.331 38.029 0.302 RESID 27 (N): H 8.537 8.537 8.805 -0.268 RESID 28 (R): N 116.946 116.946 119.859 -2.913 RESID 28 (R): HA 4.769 4.769 4.575 0.194 RESID 28 (R): C 174.469 174.469 174.584 -0.115 RESID 28 (R): CA 52.948 52.948 54.219 -1.271 RESID 28 (R): CB 32.941 32.941 32.921 0.020 RESID 28 (R): H 7.580 7.580 7.405 0.175 RESID 29 (I): N 121.854 121.854 120.015 1.839 RESID 29 (I): HA 4.098 4.098 3.883 0.215 RESID 29 (I): CA 55.558 55.558 57.016 -1.458 RESID 29 (I): CB 38.805 38.805 39.968 -1.163 RESID 29 (I): H 9.262 9.262 8.655 0.608 RESID 30 (P): HA 4.856 4.856 4.703 0.153 RESID 30 (P): C 174.121 174.121 175.909 -1.788 RESID 30 (P): CA 61.705 61.705 61.929 -0.224 RESID 30 (P): CB 30.966 30.966 32.355 -1.389 RESID 31 (V): N 127.197 127.197 120.936 6.261 RESID 31 (V): HA 4.997 4.997 4.601 0.396 RESID 31 (V): C 174.181 174.181 173.455 0.726 RESID 31 (V): CA 60.620 60.620 60.367 0.253 RESID 31 (V): CB 35.645 35.645 35.728 -0.083 RESID 31 (V): H 9.096 9.096 8.852 0.244 RESID 32 (I): N 127.157 127.157 124.559 2.598 RESID 32 (I): HA 4.917 4.917 4.580 0.337 RESID 32 (I): C 174.991 174.991 174.945 0.046 RESID 32 (I): CA 56.589 56.589 58.331 -1.742 RESID 32 (I): CB 35.908 35.908 38.083 -2.175 RESID 32 (I): H 8.775 8.775 8.664 0.111 RESID 33 (C): N 129.280 129.280 128.010 1.270 RESID 33 (C): HA 5.559 5.559 4.665 0.894 RESID 33 (C): C 173.218 173.218 173.829 -0.611 RESID 33 (C): CA 57.121 57.121 58.169 -1.048 RESID 33 (C): CB 28.880 28.880 27.886 0.994 RESID 33 (C): H 9.738 9.738 9.337 0.401 RESID 34 (E): N 124.130 124.130 128.604 -4.474 RESID 34 (E): HA 4.977 4.977 4.700 0.277 RESID 34 (E): C 174.190 174.190 174.152 0.038 RESID 34 (E): CA 54.308 54.308 55.092 -0.784 RESID 34 (E): CB 35.281 35.281 33.594 1.687 RESID 34 (E): H 8.531 8.531 8.363 0.168 RESID 35 (K): N 123.562 123.562 125.098 -1.536 RESID 35 (K): HA 3.056 3.056 3.650 -0.594 RESID 35 (K): C 177.452 177.452 176.136 1.316 RESID 35 (K): CA 56.374 56.374 54.683 1.691 RESID 35 (K): CB 32.750 32.750 32.191 0.558 RESID 35 (K): H 8.949 8.949 8.410 0.539 RESID 36 (A): N 129.494 129.494 129.707 -0.213 RESID 36 (A): HA 4.163 4.163 4.082 0.081 RESID 36 (A): C 178.375 178.375 177.209 1.166 RESID 36 (A): CA 52.702 52.702 52.944 -0.242 RESID 36 (A): CB 18.673 18.673 19.364 -0.691 RESID 36 (A): H 8.561 8.561 8.057 0.504 RESID 37 (E): N 125.115 125.115 118.171 6.944 RESID 37 (E): HA 3.959 3.959 4.111 -0.152 RESID 37 (E): C 177.516 177.516 178.281 -0.765 RESID 37 (E): CA 59.302 59.302 57.524 1.778 RESID 37 (E): CB 30.154 30.154 29.714 0.440 RESID 37 (E): H 8.648 8.648 8.734 -0.086 RESID 38 (K): N 115.020 115.020 120.714 -5.694 RESID 38 (K): HA 4.188 4.188 4.030 0.158 RESID 38 (K): C 176.244 176.244 177.273 -1.029 RESID 38 (K): CA 56.564 56.564 58.227 -1.663 RESID 38 (K): CB 31.484 31.484 31.445 0.039 RESID 38 (K): H 8.494 8.494 8.237 0.257 RESID 39 (S): N 113.091 113.091 114.469 -1.378 RESID 39 (S): HA 4.535 4.535 4.403 0.132 RESID 39 (S): C 174.896 174.896 174.796 0.100 RESID 39 (S): CA 57.985 57.985 58.488 -0.503 RESID 39 (S): CB 65.000 65.000 64.100 0.900 RESID 39 (S): H 7.346 7.346 7.881 -0.535 RESID 40 (D): N 127.375 127.375 119.891 7.484 RESID 40 (D): HA 4.782 4.782 4.803 -0.021 RESID 40 (D): C 175.205 175.205 175.824 -0.619 RESID 40 (D): CA 53.549 53.549 53.420 0.129 RESID 40 (D): CB 39.916 39.916 41.391 -1.475 RESID 40 (D): H 8.744 8.744 8.546 0.198 RESID 41 (I): N 122.943 122.943 118.615 4.328 RESID 41 (I): HA 4.661 4.661 4.645 0.016 RESID 41 (I): CA 59.133 59.133 58.760 0.373 RESID 41 (I): CB 40.534 40.534 38.698 1.836 RESID 41 (I): H 7.649 7.649 8.215 -0.566 RESID 42 (P): HA 4.414 4.414 4.536 -0.122 RESID 42 (P): C 175.952 175.952 176.194 -0.242 RESID 42 (P): CA 63.829 63.829 62.554 1.275 RESID 42 (P): CB 32.895 32.895 32.136 0.759 RESID 43 (E): N 120.369 120.369 123.421 -3.052 RESID 43 (E): HA 4.298 4.298 4.221 0.077 RESID 43 (E): C 175.316 175.316 177.134 -1.818 RESID 43 (E): CA 56.400 56.400 56.640 -0.240 RESID 43 (E): CB 31.282 31.282 30.585 0.697 RESID 43 (E): H 8.393 8.393 8.492 -0.099 RESID 44 (I): N 123.670 123.670 124.414 -0.744 RESID 44 (I): HA 4.419 4.419 4.140 0.279 RESID 44 (I): C 174.786 174.786 176.101 -1.315 RESID 44 (I): CA 61.027 61.027 61.468 -0.441 RESID 44 (I): CB 40.509 40.509 39.625 0.884 RESID 44 (I): H 8.067 8.067 8.146 -0.079 RESID 45 (D): N 123.340 123.340 122.369 0.971 RESID 45 (D): HA 4.412 4.412 4.508 -0.096 RESID 45 (D): C 175.494 175.494 175.325 0.169 RESID 45 (D): CA 55.467 55.467 56.309 -0.842 RESID 45 (D): CB 40.320 40.320 41.469 -1.149 RESID 45 (D): H 8.468 8.468 8.719 -0.251 RESID 46 (K): N 121.295 121.295 115.266 6.029 RESID 46 (K): HA 4.428 4.428 4.549 -0.121 RESID 46 (K): CA 56.020 56.020 54.304 1.716 RESID 46 (K): CB 34.644 34.644 34.422 0.222 RESID 46 (K): H 7.319 7.319 7.546 -0.227 RESID 47 (R): N 124.949 124.949 120.446 4.503 RESID 47 (R): HA 5.271 5.271 4.742 0.529 RESID 47 (R): C 173.546 173.546 174.705 -1.159 RESID 47 (R): CA 55.581 55.581 55.328 0.253 RESID 47 (R): CB 32.992 32.992 30.103 2.889 RESID 47 (R): H 8.558 8.558 8.609 -0.051 RESID 48 (K): N 122.812 122.812 121.837 0.975 RESID 48 (K): HA 5.030 5.030 4.076 0.954 RESID 48 (K): C 174.301 174.301 173.615 0.686 RESID 48 (K): CA 55.042 55.042 55.219 -0.177 RESID 48 (K): CB 34.065 34.065 34.377 -0.312 RESID 48 (K): H 7.440 7.440 8.099 -0.659 RESID 49 (Y): N 124.842 124.842 123.558 1.284 RESID 49 (Y): HA 4.721 4.721 4.565 0.156 RESID 49 (Y): C 173.674 173.674 174.255 -0.581 RESID 49 (Y): CA 57.192 57.192 57.318 -0.126 RESID 49 (Y): CB 43.123 43.123 41.980 1.143 RESID 49 (Y): H 9.590 9.590 9.171 0.418 RESID 50 (L): N 124.138 124.138 127.260 -3.122 RESID 50 (L): HA 4.753 4.753 4.747 0.006 RESID 50 (L): C 176.050 176.050 175.525 0.525 RESID 50 (L): CA 53.158 53.158 53.206 -0.048 RESID 50 (L): CB 41.155 41.155 41.807 -0.652 RESID 50 (L): H 8.901 8.901 8.520 0.381 RESID 51 (V): N 123.181 123.181 119.649 3.532 RESID 51 (V): HA 3.948 3.948 4.630 -0.682 RESID 51 (V): CA 59.724 59.724 59.218 0.506 RESID 51 (V): CB 33.605 33.605 32.139 1.466 RESID 51 (V): H 8.513 8.513 8.076 0.437 RESID 52 (P): HA 4.305 4.305 4.378 -0.073 RESID 52 (P): C 176.607 176.607 176.117 0.490 RESID 52 (P): CA 63.950 63.950 62.050 1.901 RESID 52 (P): CB 32.163 32.163 32.436 -0.273 RESID 53 (A): N 123.771 123.771 120.223 3.548 RESID 53 (A): HA 3.720 3.720 4.173 -0.453 RESID 53 (A): C 176.409 176.409 176.797 -0.388 RESID 53 (A): CA 54.742 54.742 52.831 1.911 RESID 53 (A): CB 18.948 18.948 19.224 -0.276 RESID 53 (A): H 7.926 7.926 8.282 -0.356 RESID 54 (D): N 111.152 111.152 117.672 -6.520 RESID 54 (D): HA 4.621 4.621 4.637 -0.016 RESID 54 (D): C 175.823 175.823 175.756 0.067 RESID 54 (D): CA 52.744 52.744 54.555 -1.811 RESID 54 (D): CB 39.861 39.861 40.911 -1.050 RESID 54 (D): H 8.106 8.106 8.182 -0.076 RESID 55 (L): N 121.263 121.263 121.085 0.178 RESID 55 (L): HA 4.351 4.351 4.309 0.042 RESID 55 (L): C 177.459 177.459 176.363 1.096 RESID 55 (L): CA 55.472 55.472 55.981 -0.509 RESID 55 (L): CB 43.593 43.593 43.660 -0.067 RESID 55 (L): H 7.295 7.295 7.805 -0.510 RESID 56 (T): N 114.222 114.222 116.455 -2.233 RESID 56 (T): HA 5.233 5.233 4.494 0.739 RESID 56 (T): C 176.538 176.538 175.686 0.852 RESID 56 (T): CA 60.318 60.318 60.678 -0.360 RESID 56 (T): CB 71.303 71.303 70.479 0.824 RESID 56 (T): H 8.476 8.476 8.364 0.112 RESID 57 (V): N 122.331 122.331 120.191 2.140 RESID 57 (V): HA 3.738 3.738 3.988 -0.250 RESID 57 (V): C 178.743 178.743 177.727 1.016 RESID 57 (V): CA 66.797 66.797 65.695 1.101 RESID 57 (V): CB 31.801 31.801 31.925 -0.124 RESID 57 (V): H 8.806 8.806 8.012 0.794 RESID 58 (G): N 105.470 105.470 104.791 0.679 RESID 58 (G): C 176.924 176.924 175.147 1.777 RESID 58 (G): CA 47.317 47.317 46.347 0.970 RESID 58 (G): H 9.381 9.381 7.712 1.669 RESID 59 (Q): N 121.492 121.492 117.938 3.554 RESID 59 (Q): HA 4.166 4.166 4.465 -0.299 RESID 59 (Q): C 178.605 178.605 177.287 1.318 RESID 59 (Q): CA 58.764 58.764 57.172 1.592 RESID 59 (Q): CB 29.129 29.129 29.517 -0.388 RESID 59 (Q): H 8.027 8.027 7.676 0.351 RESID 60 (F): N 122.595 122.595 122.106 0.489 RESID 60 (F): HA 4.291 4.291 4.314 -0.023 RESID 60 (F): C 176.690 176.690 176.733 -0.043 RESID 60 (F): CA 61.502 61.502 60.561 0.941 RESID 60 (F): CB 39.155 39.155 39.406 -0.251 RESID 60 (F): H 8.522 8.522 7.564 0.958 RESID 61 (V): N 118.720 118.720 118.622 0.098 RESID 61 (V): HA 3.070 3.070 3.287 -0.217 RESID 61 (V): C 176.872 176.872 177.370 -0.498 RESID 61 (V): CA 67.040 67.040 66.725 0.315 RESID 61 (V): CB 31.119 31.119 31.298 -0.179 RESID 61 (V): H 8.705 8.705 7.836 0.869 RESID 62 (Y): N 118.462 118.462 119.417 -0.955 RESID 62 (Y): HA 3.987 3.987 4.043 -0.056 RESID 62 (Y): C 177.325 177.325 176.879 0.446 RESID 62 (Y): CA 61.685 61.685 60.947 0.738 RESID 62 (Y): CB 37.906 37.906 37.626 0.280 RESID 62 (Y): H 7.373 7.373 7.946 -0.573 RESID 63 (V): N 119.137 119.137 119.015 0.122 RESID 63 (V): HA 3.342 3.342 2.774 0.568 RESID 63 (V): C 178.326 178.326 177.832 0.494 RESID 63 (V): CA 66.615 66.615 65.786 0.829 RESID 63 (V): CB 31.157 31.157 31.155 0.002 RESID 63 (V): H 7.376 7.376 7.529 -0.153 RESID 64 (I): N 118.858 118.858 119.951 -1.093 RESID 64 (I): HA 3.279 3.279 3.504 -0.225 RESID 64 (I): C 177.653 177.653 178.296 -0.643 RESID 64 (I): CA 63.682 63.682 62.211 1.471 RESID 64 (I): CB 36.150 36.150 35.632 0.518 RESID 64 (I): H 7.366 7.366 7.676 -0.310 RESID 65 (R): N 118.729 118.729 119.794 -1.065 RESID 65 (R): HA 3.397 3.397 3.831 -0.434 RESID 65 (R): C 178.284 178.284 178.488 -0.204 RESID 65 (R): CA 60.078 60.078 59.077 1.001 RESID 65 (R): CB 30.022 30.022 29.851 0.171 RESID 65 (R): H 8.463 8.463 8.242 0.221 RESID 66 (K): N 116.643 116.643 119.350 -2.707 RESID 66 (K): HA 3.951 3.951 3.993 -0.042 RESID 66 (K): C 178.989 178.989 178.702 0.287 RESID 66 (K): CA 58.347 58.347 58.889 -0.542 RESID 66 (K): CB 31.938 31.938 31.658 0.280 RESID 66 (K): H 7.536 7.536 7.789 -0.253 RESID 67 (R): N 119.051 119.051 118.991 0.060 RESID 67 (R): HA 4.104 4.104 4.009 0.095 RESID 67 (R): C 178.122 178.122 178.560 -0.438 RESID 67 (R): CA 58.182 58.182 58.591 -0.409 RESID 67 (R): CB 30.273 30.273 30.254 0.019 RESID 67 (R): H 7.783 7.783 7.750 0.033 RESID 68 (I): N 112.456 112.456 113.483 -1.027 RESID 68 (I): HA 4.223 4.223 3.960 0.263 RESID 68 (I): C 174.568 174.568 175.586 -1.018 RESID 68 (I): CA 61.502 61.502 61.922 -0.420 RESID 68 (I): CB 38.643 38.643 37.992 0.651 RESID 68 (I): H 7.675 7.675 7.387 0.288 RESID 69 (M): N 118.509 118.509 112.840 5.669 RESID 69 (M): HA 3.982 3.982 4.033 -0.051 RESID 69 (M): C 175.482 175.482 174.987 0.495 RESID 69 (M): CA 55.811 55.811 56.055 -0.244 RESID 69 (M): CB 29.392 29.392 29.840 -0.448 RESID 69 (M): H 7.805 7.805 7.180 0.625 RESID 70 (L): N 121.952 121.952 121.790 0.162 RESID 70 (L): HA 4.603 4.603 4.382 0.221 RESID 70 (L): CA 52.560 52.560 53.747 -1.187 RESID 70 (L): CB 44.045 44.045 42.079 1.966 RESID 70 (L): H 7.493 7.493 7.614 -0.121 RESID 71 (P): HA 4.678 4.678 4.797 -0.119 RESID 71 (P): CA 62.124 62.124 61.194 0.930 RESID 71 (P): CB 31.307 31.307 31.173 0.134 RESID 72 (P): HA 4.123 4.123 4.387 -0.264 RESID 72 (P): C 177.052 177.052 176.568 0.484 RESID 72 (P): CA 64.924 64.924 64.203 0.721 RESID 72 (P): CB 32.049 32.049 32.138 -0.089 RESID 73 (E): N 115.091 115.091 116.366 -1.275 RESID 73 (E): HA 4.181 4.181 4.309 -0.128 RESID 73 (E): C 176.459 176.459 176.551 -0.092 RESID 73 (E): CA 57.774 57.774 56.585 1.189 RESID 73 (E): CB 28.321 28.321 28.997 -0.676 RESID 73 (E): H 9.065 9.065 8.630 0.435 RESID 74 (K): N 121.755 121.755 119.174 2.581 RESID 74 (K): HA 4.520 4.520 4.572 -0.052 RESID 74 (K): C 174.789 174.789 174.495 0.294 RESID 74 (K): CA 54.789 54.789 55.026 -0.237 RESID 74 (K): CB 32.882 32.882 35.637 -2.755 RESID 74 (K): H 7.797 7.797 7.496 0.301 RESID 75 (A): N 127.848 127.848 121.123 6.725 RESID 75 (A): HA 4.072 4.072 4.588 -0.516 RESID 75 (A): C 175.710 175.710 175.433 0.277 RESID 75 (A): CA 52.226 52.226 51.006 1.220 RESID 75 (A): CB 20.956 20.956 21.416 -0.460 RESID 75 (A): H 8.410 8.410 8.315 0.095 RESID 76 (I): N 114.298 114.298 119.404 -5.106 RESID 76 (I): HA 4.593 4.593 4.441 0.152 RESID 76 (I): C 172.379 172.379 173.369 -0.990 RESID 76 (I): CA 59.699 59.699 61.831 -2.132 RESID 76 (I): CB 41.218 41.218 40.553 0.665 RESID 76 (I): H 7.193 7.193 7.844 -0.651 RESID 77 (F): N 124.094 124.094 126.561 -2.467 RESID 77 (F): HA 4.556 4.556 4.914 -0.358 RESID 77 (F): C 174.359 174.359 174.848 -0.489 RESID 77 (F): CA 56.596 56.596 56.349 0.247 RESID 77 (F): CB 42.370 42.370 42.150 0.220 RESID 77 (F): H 8.931 8.931 9.244 -0.313 RESID 78 (I): N 117.724 117.724 120.900 -3.176 RESID 78 (I): HA 5.233 5.233 5.001 0.232 RESID 78 (I): C 173.334 173.334 175.353 -2.019 RESID 78 (I): CA 58.130 58.130 60.799 -2.669 RESID 78 (I): CB 39.360 39.360 38.882 0.478 RESID 78 (I): H 8.025 8.025 8.761 -0.736 RESID 79 (F): N 121.084 121.084 124.099 -3.015 RESID 79 (F): HA 5.365 5.365 4.948 0.417 RESID 79 (F): C 176.270 176.270 174.291 1.979 RESID 79 (F): CA 55.948 55.948 56.999 -1.051 RESID 79 (F): CB 42.763 42.763 42.745 0.018 RESID 79 (F): H 9.210 9.210 8.951 0.259 RESID 80 (V): N 117.974 117.974 123.043 -5.069 RESID 80 (V): HA 4.520 4.520 4.487 0.033 RESID 80 (V): C 175.699 175.699 175.697 0.002 RESID 80 (V): CA 60.484 60.484 61.245 -0.760 RESID 80 (V): CB 34.263 34.263 32.642 1.621 RESID 80 (V): H 8.832 8.832 9.111 -0.279 RESID 81 (N): N 127.615 127.615 126.298 1.317 RESID 81 (N): HA 4.339 4.339 4.410 -0.071 RESID 81 (N): C 174.036 174.036 174.225 -0.189 RESID 81 (N): CA 55.231 55.231 54.452 0.779 RESID 81 (N): CB 37.408 37.408 37.527 -0.119 RESID 81 (N): H 9.689 9.689 9.353 0.336 RESID 82 (D): N 112.699 112.699 110.989 1.710 RESID 82 (D): HA 4.135 4.135 4.227 -0.092 RESID 82 (D): C 174.560 174.560 174.760 -0.200 RESID 82 (D): CA 55.638 55.638 55.547 0.091 RESID 82 (D): CB 39.564 39.564 39.409 0.155 RESID 82 (D): H 8.772 8.772 8.534 0.238 RESID 83 (T): N 112.567 112.567 115.075 -2.508 RESID 83 (T): HA 4.715 4.715 4.657 0.058 RESID 83 (T): C 172.200 172.200 172.937 -0.737 RESID 83 (T): CA 60.868 60.868 61.447 -0.579 RESID 83 (T): CB 72.206 72.206 71.319 0.887 RESID 83 (T): H 8.080 8.080 7.728 0.352 RESID 84 (L): N 125.810 125.810 129.770 -3.960 RESID 84 (L): HA 5.127 5.127 4.753 0.374 RESID 84 (L): CA 51.927 51.927 51.974 -0.047 RESID 84 (L): CB 42.779 42.779 43.028 -0.249 RESID 84 (L): H 8.520 8.520 8.678 -0.158 RESID 85 (P): HA 4.835 4.835 4.760 0.075 RESID 85 (P): CA 60.910 60.910 61.284 -0.374 RESID 85 (P): CB 30.852 30.852 31.125 -0.273 RESID 86 (P): HA 4.577 4.577 4.569 0.008 RESID 86 (P): C 177.830 177.830 176.549 1.281 RESID 86 (P): CA 62.424 62.424 62.673 -0.249 RESID 86 (P): CB 31.910 31.910 32.144 -0.234 RESID 87 (T): N 114.642 114.642 108.126 6.516 RESID 87 (T): HA 3.802 3.802 4.377 -0.575 RESID 87 (T): C 175.702 175.702 175.456 0.246 RESID 87 (T): CA 65.079 65.079 64.243 0.836 RESID 87 (T): CB 68.818 68.818 69.091 -0.273 RESID 87 (T): H 8.291 8.291 7.959 0.332 RESID 88 (A): N 119.706 119.706 123.169 -3.463 RESID 88 (A): HA 4.420 4.420 4.284 0.136 RESID 88 (A): C 177.690 177.690 178.247 -0.557 RESID 88 (A): CA 52.118 52.118 52.554 -0.436 RESID 88 (A): CB 19.334 19.334 17.550 1.784 RESID 88 (A): H 8.031 8.031 8.135 -0.104 RESID 89 (A): N 120.388 120.388 122.150 -1.762 RESID 89 (A): HA 4.179 4.179 4.256 -0.077 RESID 89 (A): C 176.520 176.520 176.566 -0.046 RESID 89 (A): CA 52.454 52.454 51.059 1.395 RESID 89 (A): CB 19.301 19.301 17.005 2.296 RESID 89 (A): H 7.465 7.465 8.165 -0.700 RESID 90 (L): N 119.307 119.307 122.051 -2.744 RESID 90 (L): HA 4.490 4.490 3.964 0.526 RESID 90 (L): C 179.555 179.555 178.002 1.553 RESID 90 (L): CA 54.578 54.578 56.187 -1.609 RESID 90 (L): CB 42.689 42.689 41.900 0.789 RESID 90 (L): H 8.458 8.458 8.426 0.032 RESID 91 (M): N 121.586 121.586 123.888 -2.302 RESID 91 (M): HA 4.231 4.231 4.000 0.231 RESID 91 (M): C 178.860 178.860 178.474 0.386 RESID 91 (M): CA 56.938 56.938 57.906 -0.968 RESID 91 (M): CB 29.372 29.372 31.062 -1.690 RESID 91 (M): H 9.203 9.203 8.504 0.699 RESID 92 (S): N 112.826 112.826 115.336 -2.510 RESID 92 (S): HA 3.978 3.978 4.243 -0.265 RESID 92 (S): C 176.318 176.318 176.240 0.078 RESID 92 (S): CA 60.871 60.871 61.062 -0.191 RESID 92 (S): CB 61.575 61.575 62.574 -0.999 RESID 92 (S): H 8.717 8.717 8.440 0.277 RESID 93 (A): N 126.735 126.735 123.330 3.405 RESID 93 (A): HA 4.357 4.357 4.206 0.151 RESID 93 (A): C 180.789 180.789 178.553 2.236 RESID 93 (A): CA 54.841 54.841 54.281 0.560 RESID 93 (A): CB 18.603 18.603 18.671 -0.068 RESID 93 (A): H 7.058 7.058 7.838 -0.780 RESID 94 (I): N 118.720 118.720 117.745 0.975 RESID 94 (I): HA 4.063 4.063 3.838 0.225 RESID 94 (I): C 178.326 178.326 177.076 1.250 RESID 94 (I): CA 62.755 62.755 63.041 -0.286 RESID 94 (I): CB 36.410 36.410 38.198 -1.788 RESID 94 (I): H 7.872 7.872 7.638 0.234 RESID 95 (Y): N 120.697 120.697 119.272 1.425 RESID 95 (Y): HA 4.007 4.007 4.191 -0.184 RESID 95 (Y): C 176.022 176.022 175.619 0.403 RESID 95 (Y): CA 62.187 62.187 59.928 2.259 RESID 95 (Y): CB 39.093 39.093 38.693 0.400 RESID 95 (Y): H 8.841 8.841 8.389 0.452 RESID 96 (Q): N 114.982 114.982 117.602 -2.620 RESID 96 (Q): HA 3.778 3.778 4.083 -0.305 RESID 96 (Q): C 177.250 177.250 176.132 1.118 RESID 96 (Q): CA 58.719 58.719 56.373 2.346 RESID 96 (Q): CB 28.286 28.286 29.395 -1.109 RESID 96 (Q): H 7.757 7.757 7.795 -0.038 RESID 97 (E): N 114.340 114.340 117.871 -3.531 RESID 97 (E): HA 4.099 4.099 4.310 -0.211 RESID 97 (E): C 178.140 178.140 176.977 1.163 RESID 97 (E): CA 57.886 57.886 56.568 1.319 RESID 97 (E): CB 31.589 31.589 31.107 0.482 RESID 97 (E): H 7.117 7.117 7.610 -0.493 RESID 98 (H): N 113.377 113.377 117.661 -4.284 RESID 98 (H): HA 4.829 4.829 4.716 0.113 RESID 98 (H): C 175.856 175.856 174.333 1.523 RESID 98 (H): CA 56.738 56.738 54.303 2.435 RESID 98 (H): CB 32.930 32.930 30.909 2.021 RESID 98 (H): H 8.247 8.247 7.886 0.361 RESID 99 (K): N 120.905 120.905 119.269 1.636 RESID 99 (K): HA 3.994 3.994 4.203 -0.209 RESID 99 (K): C 174.832 174.832 175.820 -0.988 RESID 99 (K): CA 57.693 57.693 56.295 1.398 RESID 99 (K): CB 31.703 31.703 32.660 -0.957 RESID 99 (K): H 8.065 8.065 7.503 0.562 RESID 100 (D): N 124.188 124.188 120.061 4.127 RESID 100 (D): HA 4.765 4.765 4.933 -0.168 RESID 100 (D): C 177.692 177.692 176.299 1.393 RESID 100 (D): CA 54.030 54.030 52.241 1.789 RESID 100 (D): CB 43.429 43.429 44.253 -0.824 RESID 100 (D): H 9.027 9.027 8.288 0.739 RESID 101 (K): N 125.898 125.898 119.159 6.739 RESID 101 (K): HA 4.239 4.239 4.150 0.089 RESID 101 (K): C 178.053 178.053 177.469 0.584 RESID 101 (K): CA 59.482 59.482 59.550 -0.068 RESID 101 (K): CB 32.821 32.821 32.693 0.128 RESID 101 (K): H 8.678 8.678 8.824 -0.146 RESID 102 (D): N 119.326 119.326 116.137 3.189 RESID 102 (D): HA 4.127 4.127 4.194 -0.067 RESID 102 (D): C 176.833 176.833 177.307 -0.474 RESID 102 (D): CA 54.666 54.666 55.211 -0.545 RESID 102 (D): CB 39.848 39.848 40.324 -0.476 RESID 102 (D): H 10.276 10.276 8.870 1.406 RESID 103 (G): N 106.059 106.059 105.843 0.216 RESID 103 (G): C 174.655 174.655 174.560 0.095 RESID 103 (G): CA 45.319 45.319 45.062 0.257 RESID 103 (G): H 8.173 8.173 7.662 0.511 RESID 104 (F): N 121.781 121.781 122.381 -0.600 RESID 104 (F): HA 4.682 4.682 4.326 0.356 RESID 104 (F): C 174.830 174.830 175.897 -1.067 RESID 104 (F): CA 59.377 59.377 58.677 0.700 RESID 104 (F): CB 39.938 39.938 38.943 0.995 RESID 104 (F): H 9.600 9.600 7.845 1.755 RESID 105 (L): N 119.929 119.929 123.719 -3.790 RESID 105 (L): HA 4.897 4.897 4.248 0.649 RESID 105 (L): C 173.947 173.947 176.362 -2.415 RESID 105 (L): CA 53.463 53.463 55.246 -1.783 RESID 105 (L): CB 45.066 45.066 42.684 2.382 RESID 105 (L): H 8.376 8.376 8.069 0.307 RESID 106 (Y): N 127.637 127.637 123.743 3.894 RESID 106 (Y): HA 4.992 4.992 4.759 0.233 RESID 106 (Y): C 176.099 176.099 174.565 1.534 RESID 106 (Y): CA 58.893 58.893 57.274 1.619 RESID 106 (Y): CB 38.140 38.140 38.034 0.106 RESID 106 (Y): H 9.124 9.124 8.876 0.248 RESID 107 (V): N 121.630 121.630 121.667 -0.037 RESID 107 (V): HA 5.135 5.135 4.485 0.650 RESID 107 (V): C 175.722 175.722 174.831 0.891 RESID 107 (V): CA 59.587 59.587 60.255 -0.668 RESID 107 (V): CB 34.787 34.787 34.472 0.315 RESID 107 (V): H 9.560 9.560 8.515 1.045 RESID 108 (T): N 119.845 119.845 117.543 2.302 RESID 108 (T): HA 6.155 6.155 5.380 0.775 RESID 108 (T): C 174.158 174.158 173.283 0.875 RESID 108 (T): CA 59.869 59.869 61.825 -1.956 RESID 108 (T): CB 72.268 72.268 71.552 0.716 RESID 108 (T): H 9.061 9.061 8.107 0.955 RESID 109 (Y): N 119.706 119.706 122.096 -2.390 RESID 109 (Y): HA 6.332 6.332 5.928 0.404 RESID 109 (Y): C 173.366 173.366 174.113 -0.747 RESID 109 (Y): CA 54.655 54.655 54.693 -0.038 RESID 109 (Y): CB 42.250 42.250 40.933 1.317 RESID 109 (Y): H 8.461 8.461 9.238 -0.777 RESID 110 (S): N 112.907 112.907 117.392 -4.485 RESID 110 (S): HA 4.745 4.745 5.013 -0.268 RESID 110 (S): C 173.692 173.692 175.698 -2.006 RESID 110 (S): CA 56.044 56.044 55.826 0.218 RESID 110 (S): CB 66.177 66.177 65.799 0.378 RESID 110 (S): H 9.089 9.089 9.235 -0.146 RESID 111 (G): N 111.054 111.054 110.281 0.773 RESID 111 (G): C 173.331 173.331 174.053 -0.722 RESID 111 (G): CA 45.341 45.341 46.402 -1.061 RESID 111 (G): H 8.443 8.443 8.759 -0.316 RESID 112 (E): N 118.801 118.801 119.125 -0.324 RESID 112 (E): HA 4.660 4.660 4.373 0.287 RESID 112 (E): C 174.538 174.538 175.001 -0.463 RESID 112 (E): CA 55.642 55.642 55.797 -0.155 RESID 112 (E): CB 32.930 32.930 30.303 2.627 RESID 112 (E): H 8.413 8.413 7.401 1.012 RESID 113 (N): N 118.152 118.152 122.191 -4.039 RESID 113 (N): HA 4.187 4.187 4.459 -0.272 RESID 113 (N): C 175.011 175.011 174.590 0.421 RESID 113 (N): CA 51.910 51.910 53.159 -1.249 RESID 113 (N): CB 36.865 36.865 37.863 -0.998 RESID 113 (N): H 8.207 8.207 8.607 -0.400 RESID 114 (T): N 112.887 112.887 116.178 -3.291 RESID 114 (T): HA 4.190 4.190 4.632 -0.442 RESID 114 (T): C 173.575 173.575 174.190 -0.615 RESID 114 (T): CA 61.149 61.149 61.219 -0.070 RESID 114 (T): CB 69.859 69.859 69.976 -0.117 RESID 114 (T): H 7.411 7.411 7.505 -0.094 RESID 115 (F): N 121.474 121.474 118.605 2.869 RESID 115 (F): HA 4.451 4.451 4.626 -0.175 RESID 115 (F): C 175.078 175.078 175.127 -0.049 RESID 115 (F): CA 57.681 57.681 55.993 1.688 RESID 115 (F): CB 39.569 39.569 38.846 0.723 RESID 115 (F): H 8.021 8.021 7.804 0.217 N HA C CA CB H RESID 2 (K): 4.366 -0.176 0.160 0.092 -1.169 0.128 RESID 3 (S): 3.272 0.255 1.479 -1.157 -0.188 0.605 RESID 4 (T): 18.217 -0.041 -0.578 -0.398 1.460 1.799 RESID 5 (F): 1.070 -0.375 1.648 3.755 1.819 0.225 RESID 6 (K): -3.422 -0.446 1.543 2.871 0.478 0.267 RESID 7 (S): -1.924 -0.206 0.322 1.342 -0.111 -0.218 RESID 8 (E): 3.534 -0.246 1.297 1.236 1.364 0.435 RESID 9 (Y): 3.644 0.398 ----- -0.010 3.437 0.136 RESID 10 (P): ----- -0.098 0.184 -0.078 0.160 ----- RESID 11 (F): 4.239 -0.537 -0.733 1.485 0.488 0.589 RESID 12 (E): -2.031 -0.378 1.452 1.233 -0.187 0.592 RESID 13 (K): -1.571 0.080 0.500 -0.533 -0.074 -0.213 RESID 14 (R): 1.235 -0.069 -1.512 2.323 2.778 0.036 RESID 15 (K): -1.131 0.509 -0.622 -1.852 0.993 0.314 RESID 16 (A): -2.372 0.014 1.128 0.085 0.224 -0.248 RESID 17 (E): 0.554 0.595 -0.343 -0.424 -0.515 -0.297 RESID 18 (S): 3.617 -0.467 1.368 1.558 -2.552 0.609 RESID 19 (E): 3.288 -0.163 1.472 1.101 -0.407 0.357 RESID 20 (R): 5.126 -0.320 1.467 1.621 -0.514 0.581 RESID 21 (I): -1.193 -0.366 -0.502 0.495 0.373 -0.262 RESID 22 (A): 1.004 -0.094 1.600 0.520 -0.540 0.071 RESID 23 (D): -2.574 -0.152 -0.676 1.413 0.346 -0.440 RESID 24 (R): -2.313 0.031 -0.458 -0.275 0.739 -0.214 RESID 25 (F): 0.763 0.084 ----- -0.701 -0.000 0.896 RESID 26 (P): ----- 0.072 1.005 0.290 -0.071 ----- RESID 27 (N): -1.984 -0.078 -0.042 0.183 0.302 -0.268 RESID 28 (R): -2.913 0.194 -0.115 -1.271 0.020 0.175 RESID 29 (I): 1.839 0.215 ----- -1.458 -1.163 0.608 RESID 30 (P): ----- 0.153 -1.788 -0.224 -1.389 ----- RESID 31 (V): 6.261 0.396 0.726 0.253 -0.083 0.244 RESID 32 (I): 2.598 0.337 0.046 -1.742 -2.175 0.111 RESID 33 (C): 1.270 0.894 -0.611 -1.048 0.994 0.401 RESID 34 (E): -4.474 0.277 0.038 -0.784 1.687 0.168 RESID 35 (K): -1.536 -0.594 1.316 1.691 0.558 0.539 RESID 36 (A): -0.213 0.081 1.166 -0.242 -0.691 0.504 RESID 37 (E): 6.944 -0.152 -0.765 1.778 0.440 -0.086 RESID 38 (K): -5.694 0.158 -1.029 -1.663 0.039 0.257 RESID 39 (S): -1.378 0.132 0.100 -0.503 0.900 -0.535 RESID 40 (D): 7.484 -0.021 -0.619 0.129 -1.475 0.198 RESID 41 (I): 4.328 0.016 ----- 0.373 1.836 -0.566 RESID 42 (P): ----- -0.122 -0.242 1.275 0.759 ----- RESID 43 (E): -3.052 0.077 -1.818 -0.240 0.697 -0.099 RESID 44 (I): -0.744 0.279 -1.315 -0.441 0.884 -0.079 RESID 45 (D): 0.971 -0.096 0.169 -0.842 -1.149 -0.251 RESID 46 (K): 6.029 -0.121 ----- 1.716 0.222 -0.227 RESID 47 (R): 4.503 0.529 -1.159 0.253 2.889 -0.051 RESID 48 (K): 0.975 0.954 0.686 -0.177 -0.312 -0.659 RESID 49 (Y): 1.284 0.156 -0.581 -0.126 1.143 0.418 RESID 50 (L): -3.122 0.006 0.525 -0.048 -0.652 0.381 RESID 51 (V): 3.532 -0.682 ----- 0.506 1.466 0.437 RESID 52 (P): ----- -0.073 0.490 1.901 -0.273 ----- RESID 53 (A): 3.548 -0.453 -0.388 1.911 -0.276 -0.356 RESID 54 (D): -6.520 -0.016 0.067 -1.811 -1.050 -0.076 RESID 55 (L): 0.178 0.042 1.096 -0.509 -0.067 -0.510 RESID 56 (T): -2.233 0.739 0.852 -0.360 0.824 0.112 RESID 57 (V): 2.140 -0.250 1.016 1.101 -0.124 0.794 RESID 58 (G): 0.679 ----- 1.777 0.970 ----- 1.669 RESID 59 (Q): 3.554 -0.299 1.318 1.592 -0.388 0.351 RESID 60 (F): 0.489 -0.023 -0.043 0.941 -0.251 0.958 RESID 61 (V): 0.098 -0.217 -0.498 0.315 -0.179 0.869 RESID 62 (Y): -0.955 -0.056 0.446 0.738 0.280 -0.573 RESID 63 (V): 0.122 0.568 0.494 0.829 0.002 -0.153 RESID 64 (I): -1.093 -0.225 -0.643 1.471 0.518 -0.310 RESID 65 (R): -1.065 -0.434 -0.204 1.001 0.171 0.221 RESID 66 (K): -2.707 -0.042 0.287 -0.542 0.280 -0.253 RESID 67 (R): 0.060 0.095 -0.438 -0.409 0.019 0.033 RESID 68 (I): -1.027 0.263 -1.018 -0.420 0.651 0.288 RESID 69 (M): 5.669 -0.051 0.495 -0.244 -0.448 0.625 RESID 70 (L): 0.162 0.221 ----- -1.187 1.966 -0.121 RESID 71 (P): ----- -0.119 ----- 0.930 0.134 ----- RESID 72 (P): ----- -0.264 0.484 0.721 -0.089 ----- RESID 73 (E): -1.275 -0.128 -0.092 1.189 -0.676 0.435 RESID 74 (K): 2.581 -0.052 0.294 -0.237 -2.755 0.301 RESID 75 (A): 6.725 -0.516 0.277 1.220 -0.460 0.095 RESID 76 (I): -5.106 0.152 -0.990 -2.132 0.665 -0.651 RESID 77 (F): -2.467 -0.358 -0.489 0.247 0.220 -0.313 RESID 78 (I): -3.176 0.232 -2.019 -2.669 0.478 -0.736 RESID 79 (F): -3.015 0.417 1.979 -1.051 0.018 0.259 RESID 80 (V): -5.069 0.033 0.002 -0.760 1.621 -0.279 RESID 81 (N): 1.317 -0.071 -0.189 0.779 -0.119 0.336 RESID 82 (D): 1.710 -0.092 -0.200 0.091 0.155 0.238 RESID 83 (T): -2.508 0.058 -0.737 -0.579 0.887 0.352 RESID 84 (L): -3.960 0.374 ----- -0.047 -0.249 -0.158 RESID 85 (P): ----- 0.075 ----- -0.374 -0.273 ----- RESID 86 (P): ----- 0.008 1.281 -0.249 -0.234 ----- RESID 87 (T): 6.516 -0.575 0.246 0.836 -0.273 0.332 RESID 88 (A): -3.463 0.136 -0.557 -0.436 1.784 -0.104 RESID 89 (A): -1.762 -0.077 -0.046 1.395 2.296 -0.700 RESID 90 (L): -2.744 0.526 1.553 -1.609 0.789 0.032 RESID 91 (M): -2.302 0.231 0.386 -0.968 -1.690 0.699 RESID 92 (S): -2.510 -0.265 0.078 -0.191 -0.999 0.277 RESID 93 (A): 3.405 0.151 2.236 0.560 -0.068 -0.780 RESID 94 (I): 0.975 0.225 1.250 -0.286 -1.788 0.234 RESID 95 (Y): 1.425 -0.184 0.403 2.259 0.400 0.452 RESID 96 (Q): -2.620 -0.305 1.118 2.346 -1.109 -0.038 RESID 97 (E): -3.531 -0.211 1.163 1.319 0.482 -0.493 RESID 98 (H): -4.284 0.113 1.523 2.435 2.021 0.361 RESID 99 (K): 1.636 -0.209 -0.988 1.398 -0.957 0.562 RESID 100 (D): 4.127 -0.168 1.393 1.789 -0.824 0.739 RESID 101 (K): 6.739 0.089 0.584 -0.068 0.128 -0.146 RESID 102 (D): 3.189 -0.067 -0.474 -0.545 -0.476 1.406 RESID 103 (G): 0.216 ----- 0.095 0.257 ----- 0.511 RESID 104 (F): -0.600 0.356 -1.067 0.700 0.995 1.755 RESID 105 (L): -3.790 0.649 -2.415 -1.783 2.382 0.307 RESID 106 (Y): 3.894 0.233 1.534 1.619 0.106 0.248 RESID 107 (V): -0.037 0.650 0.891 -0.668 0.315 1.045 RESID 108 (T): 2.302 0.775 0.875 -1.956 0.716 0.955 RESID 109 (Y): -2.390 0.404 -0.747 -0.038 1.317 -0.777 RESID 110 (S): -4.485 -0.268 -2.006 0.218 0.378 -0.146 RESID 111 (G): 0.773 ----- -0.722 -1.061 ----- -0.316 RESID 112 (E): -0.324 0.287 -0.463 -0.155 2.627 1.012 RESID 113 (N): -4.039 -0.272 0.421 -1.249 -0.998 -0.400 RESID 114 (T): -3.291 -0.442 -0.615 -0.070 -0.117 -0.094 RESID 115 (F): 2.869 -0.175 -0.049 1.688 0.723 0.217 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 106 Average Difference: -0.421 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 118 Average Difference: -0.030 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 105 Average Difference: -0.167 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 115 Average Difference: -0.230 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 112 Average Difference: -0.177 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 106 Average Difference: -0.167 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 118.947 3.463 RESID 1 (M): HA 4.455 4.455 4.495 -0.040 RESID 1 (M): C 175.655 175.655 176.232 -0.577 RESID 1 (M): CA 55.438 55.438 55.323 0.115 RESID 1 (M): CB 33.126 33.126 33.422 -0.296 RESID 1 (M): H 8.425 8.425 8.041 0.384 RESID 2 (K): N 123.656 123.656 117.128 6.528 RESID 2 (K): HA 4.326 4.326 4.915 -0.589 RESID 2 (K): C 176.266 176.266 176.545 -0.279 RESID 2 (K): CA 56.348 56.348 55.759 0.589 RESID 2 (K): CB 33.219 33.219 34.580 -1.361 RESID 2 (K): H 8.512 8.512 8.471 0.041 RESID 3 (S): N 118.350 118.350 115.655 2.695 RESID 3 (S): HA 4.631 4.631 4.757 -0.126 RESID 3 (S): C 175.421 175.421 173.989 1.432 RESID 3 (S): CA 57.629 57.629 57.106 0.523 RESID 3 (S): CB 64.079 64.079 65.421 -1.341 RESID 3 (S): H 8.426 8.426 8.421 0.005 RESID 4 (T): N 127.775 127.775 114.400 13.375 RESID 4 (T): HA 4.482 4.482 4.416 0.066 RESID 4 (T): C 174.680 174.680 174.738 -0.058 RESID 4 (T): CA 62.001 62.001 62.726 -0.725 RESID 4 (T): CB 70.137 70.137 69.510 0.627 RESID 4 (T): H 9.971 9.971 8.438 1.533 RESID 5 (F): N 123.021 123.021 122.113 0.908 RESID 5 (F): HA 4.125 4.125 4.167 -0.042 RESID 5 (F): C 177.064 177.064 175.790 1.274 RESID 5 (F): CA 63.041 63.041 60.854 2.187 RESID 5 (F): CB 40.828 40.828 39.072 1.756 RESID 5 (F): H 8.863 8.863 8.666 0.197 RESID 6 (K): N 114.006 114.006 116.753 -2.747 RESID 6 (K): HA 3.916 3.916 3.715 0.201 RESID 6 (K): C 177.535 177.535 176.097 1.438 RESID 6 (K): CA 60.026 60.026 56.839 3.187 RESID 6 (K): CB 33.611 33.611 32.839 0.772 RESID 6 (K): H 8.661 8.661 8.275 0.386 RESID 7 (S): N 111.149 111.149 113.441 -2.292 RESID 7 (S): HA 4.275 4.275 4.276 -0.001 RESID 7 (S): C 175.689 175.689 175.020 0.669 RESID 7 (S): CA 60.007 60.007 60.004 0.003 RESID 7 (S): CB 63.759 63.759 62.988 0.771 RESID 7 (S): H 7.552 7.552 7.380 0.172 RESID 8 (E): N 122.296 122.296 120.026 2.270 RESID 8 (E): HA 3.818 3.818 4.145 -0.327 RESID 8 (E): C 176.068 176.068 176.053 0.015 RESID 8 (E): CA 58.137 58.137 57.662 0.475 RESID 8 (E): CB 30.965 30.965 30.712 0.253 RESID 8 (E): H 7.924 7.924 7.420 0.504 RESID 9 (Y): N 115.131 115.131 115.415 -0.284 RESID 9 (Y): HA 5.066 5.066 4.982 0.084 RESID 9 (Y): CA 53.958 53.958 53.739 0.219 RESID 9 (Y): CB 41.055 41.055 37.328 3.727 RESID 9 (Y): H 7.052 7.052 6.645 0.407 RESID 10 (P): HA 4.708 4.708 4.568 0.140 RESID 10 (P): C 177.384 177.384 176.945 0.439 RESID 10 (P): CA 62.279 62.279 61.940 0.339 RESID 10 (P): CB 33.087 33.087 32.755 0.332 RESID 11 (F): N 125.307 125.307 119.821 5.486 RESID 11 (F): HA 3.883 3.883 4.437 -0.554 RESID 11 (F): C 176.157 176.157 177.066 -0.909 RESID 11 (F): CA 63.156 63.156 61.106 2.050 RESID 11 (F): CB 39.935 39.935 39.342 0.594 RESID 11 (F): H 9.385 9.385 8.602 0.783 RESID 12 (E): N 115.356 115.356 118.445 -3.089 RESID 12 (E): HA 3.857 3.857 4.092 -0.235 RESID 12 (E): C 179.598 179.598 178.809 0.789 RESID 12 (E): CA 60.317 60.317 59.693 0.624 RESID 12 (E): CB 28.642 28.642 28.860 -0.218 RESID 12 (E): H 9.800 9.800 9.148 0.652 RESID 13 (K): N 118.194 118.194 119.169 -0.975 RESID 13 (K): HA 4.246 4.246 4.139 0.107 RESID 13 (K): C 178.804 178.804 177.625 1.179 RESID 13 (K): CA 58.143 58.143 58.086 0.057 RESID 13 (K): CB 32.770 32.770 32.476 0.294 RESID 13 (K): H 7.160 7.160 7.455 -0.295 RESID 14 (R): N 120.949 120.949 118.063 2.886 RESID 14 (R): HA 3.892 3.892 4.307 -0.415 RESID 14 (R): C 176.858 176.858 177.893 -1.035 RESID 14 (R): CA 61.520 61.520 58.731 2.789 RESID 14 (R): CB 32.840 32.840 30.756 2.084 RESID 14 (R): H 7.686 7.686 8.057 -0.371 RESID 15 (K): N 119.224 119.224 120.975 -1.751 RESID 15 (K): HA 4.449 4.449 4.378 0.071 RESID 15 (K): C 177.796 177.796 178.270 -0.474 RESID 15 (K): CA 57.366 57.366 59.005 -1.639 RESID 15 (K): CB 32.529 32.529 32.052 0.477 RESID 15 (K): H 8.667 8.667 8.119 0.548 RESID 16 (A): N 117.777 117.777 120.724 -2.947 RESID 16 (A): HA 4.164 4.164 4.169 -0.005 RESID 16 (A): C 180.641 180.641 178.699 1.942 RESID 16 (A): CA 54.627 54.627 54.266 0.361 RESID 16 (A): CB 18.114 18.114 18.527 -0.413 RESID 16 (A): H 7.305 7.305 7.582 -0.277 RESID 17 (E): N 119.934 119.934 119.151 0.783 RESID 17 (E): HA 4.695 4.695 4.216 0.479 RESID 17 (E): C 178.339 178.339 178.987 -0.648 RESID 17 (E): CA 58.173 58.173 58.300 -0.127 RESID 17 (E): CB 28.765 28.765 29.637 -0.872 RESID 17 (E): H 7.849 7.849 7.903 -0.054 RESID 18 (S): N 117.685 117.685 115.406 2.279 RESID 18 (S): HA 3.542 3.542 4.060 -0.518 RESID 18 (S): C 178.206 178.206 176.864 1.342 RESID 18 (S): CA 62.108 62.108 61.112 0.996 RESID 18 (S): CB 59.839 59.839 62.684 -2.845 RESID 18 (S): H 8.785 8.785 8.863 -0.078 RESID 19 (E): N 124.346 124.346 121.402 2.944 RESID 19 (E): HA 3.988 3.988 4.185 -0.197 RESID 19 (E): C 178.788 178.788 177.822 0.966 RESID 19 (E): CA 59.701 59.701 58.638 1.063 RESID 19 (E): CB 29.318 29.318 29.609 -0.291 RESID 19 (E): H 8.052 8.052 7.984 0.068 RESID 20 (R): N 122.089 122.089 117.610 4.479 RESID 20 (R): HA 4.093 4.093 4.382 -0.289 RESID 20 (R): C 179.458 179.458 178.909 0.549 RESID 20 (R): CA 59.500 59.500 57.517 1.983 RESID 20 (R): CB 30.412 30.412 31.203 -0.791 RESID 20 (R): H 7.958 7.958 8.097 -0.139 RESID 21 (I): N 119.893 119.893 121.071 -1.178 RESID 21 (I): HA 3.623 3.623 3.713 -0.090 RESID 21 (I): C 176.842 176.842 176.947 -0.105 RESID 21 (I): CA 65.145 65.145 64.764 0.381 RESID 21 (I): CB 38.195 38.195 37.712 0.483 RESID 21 (I): H 8.277 8.277 8.213 0.064 RESID 22 (A): N 121.816 121.816 121.355 0.461 RESID 22 (A): HA 4.071 4.071 4.080 -0.009 RESID 22 (A): C 179.199 179.199 177.965 1.234 RESID 22 (A): CA 54.519 54.519 54.260 0.259 RESID 22 (A): CB 18.001 18.001 18.523 -0.522 RESID 22 (A): H 7.962 7.962 7.690 0.272 RESID 23 (D): N 114.866 114.866 116.999 -2.133 RESID 23 (D): HA 4.401 4.401 4.496 -0.095 RESID 23 (D): C 177.324 177.324 177.535 -0.211 RESID 23 (D): CA 56.248 56.248 55.035 1.213 RESID 23 (D): CB 42.193 42.193 41.733 0.460 RESID 23 (D): H 7.368 7.368 7.873 -0.505 RESID 24 (R): N 116.868 116.868 119.075 -2.207 RESID 24 (R): HA 3.922 3.922 3.963 -0.041 RESID 24 (R): C 176.266 176.266 176.511 -0.245 RESID 24 (R): CA 57.158 57.158 57.617 -0.459 RESID 24 (R): CB 31.477 31.477 31.681 -0.204 RESID 24 (R): H 7.815 7.815 7.465 0.350 RESID 25 (F): N 116.737 116.737 116.551 0.186 RESID 25 (F): HA 5.084 5.084 4.987 0.097 RESID 25 (F): CA 54.304 54.304 54.736 -0.432 RESID 25 (F): CB 39.026 39.026 38.878 0.148 RESID 25 (F): H 8.658 8.658 7.994 0.664 RESID 26 (P): HA 4.503 4.503 4.372 0.131 RESID 26 (P): C 177.538 177.538 176.746 0.792 RESID 26 (P): CA 64.394 64.394 64.264 0.130 RESID 26 (P): CB 31.961 31.961 31.993 -0.032 RESID 27 (N): N 114.596 114.596 117.562 -2.966 RESID 27 (N): HA 4.725 4.725 4.816 -0.091 RESID 27 (N): C 174.678 174.678 174.276 0.402 RESID 27 (N): CA 52.868 52.868 52.804 0.064 RESID 27 (N): CB 38.331 38.331 38.096 0.235 RESID 27 (N): H 8.537 8.537 8.715 -0.178 RESID 28 (R): N 116.946 116.946 119.204 -2.258 RESID 28 (R): HA 4.769 4.769 4.897 -0.128 RESID 28 (R): C 174.469 174.469 175.019 -0.550 RESID 28 (R): CA 52.948 52.948 54.442 -1.494 RESID 28 (R): CB 32.941 32.941 33.830 -0.888 RESID 28 (R): H 7.580 7.580 7.203 0.377 RESID 29 (I): N 121.854 121.854 120.597 1.257 RESID 29 (I): HA 4.098 4.098 4.012 0.086 RESID 29 (I): CA 55.558 55.558 57.252 -1.694 RESID 29 (I): CB 38.805 38.805 39.848 -1.043 RESID 29 (I): H 9.262 9.262 8.610 0.652 RESID 30 (P): HA 4.856 4.856 4.598 0.258 RESID 30 (P): C 174.121 174.121 176.497 -2.376 RESID 30 (P): CA 61.705 61.705 62.277 -0.572 RESID 30 (P): CB 30.966 30.966 31.281 -0.315 RESID 31 (V): N 127.197 127.197 119.063 8.134 RESID 31 (V): HA 4.997 4.997 4.862 0.135 RESID 31 (V): C 174.181 174.181 173.998 0.183 RESID 31 (V): CA 60.620 60.620 59.047 1.573 RESID 31 (V): CB 35.645 35.645 36.170 -0.525 RESID 31 (V): H 9.096 9.096 9.041 0.055 RESID 32 (I): N 127.157 127.157 119.938 7.219 RESID 32 (I): HA 4.917 4.917 4.521 0.396 RESID 32 (I): C 174.991 174.991 175.356 -0.365 RESID 32 (I): CA 56.589 56.589 59.377 -2.788 RESID 32 (I): CB 35.908 35.908 38.528 -2.620 RESID 32 (I): H 8.775 8.775 7.836 0.939 RESID 33 (C): N 129.280 129.280 127.156 2.124 RESID 33 (C): HA 5.559 5.559 4.428 1.131 RESID 33 (C): C 173.218 173.218 173.554 -0.336 RESID 33 (C): CA 57.121 57.121 60.093 -2.972 RESID 33 (C): CB 28.880 28.880 28.386 0.494 RESID 33 (C): H 9.738 9.738 8.905 0.833 RESID 34 (E): N 124.130 124.130 123.904 0.226 RESID 34 (E): HA 4.977 4.977 4.622 0.355 RESID 34 (E): C 174.190 174.190 173.862 0.328 RESID 34 (E): CA 54.308 54.308 55.229 -0.921 RESID 34 (E): CB 35.281 35.281 34.142 1.139 RESID 34 (E): H 8.531 8.531 8.560 -0.029 RESID 35 (K): N 123.562 123.562 122.149 1.413 RESID 35 (K): HA 3.056 3.056 4.374 -1.318 RESID 35 (K): C 177.452 177.452 175.406 2.046 RESID 35 (K): CA 56.374 56.374 53.393 2.981 RESID 35 (K): CB 32.750 32.750 34.182 -1.432 RESID 35 (K): H 8.949 8.949 8.656 0.293 RESID 36 (A): N 129.494 129.494 129.473 0.021 RESID 36 (A): HA 4.163 4.163 4.244 -0.081 RESID 36 (A): C 178.375 178.375 177.918 0.457 RESID 36 (A): CA 52.702 52.702 52.546 0.156 RESID 36 (A): CB 18.673 18.673 19.683 -1.010 RESID 36 (A): H 8.561 8.561 7.717 0.844 RESID 37 (E): N 125.115 125.115 124.117 0.998 RESID 37 (E): HA 3.959 3.959 3.900 0.059 RESID 37 (E): C 177.516 177.516 177.442 0.074 RESID 37 (E): CA 59.302 59.302 58.543 0.759 RESID 37 (E): CB 30.154 30.154 29.346 0.808 RESID 37 (E): H 8.648 8.648 8.630 0.018 RESID 38 (K): N 115.020 115.020 119.254 -4.234 RESID 38 (K): HA 4.188 4.188 4.035 0.153 RESID 38 (K): C 176.244 176.244 177.645 -1.401 RESID 38 (K): CA 56.564 56.564 57.720 -1.156 RESID 38 (K): CB 31.484 31.484 31.903 -0.419 RESID 38 (K): H 8.494 8.494 8.207 0.287 RESID 39 (S): N 113.091 113.091 113.114 -0.023 RESID 39 (S): HA 4.535 4.535 4.285 0.250 RESID 39 (S): C 174.896 174.896 174.343 0.553 RESID 39 (S): CA 57.985 57.985 59.199 -1.214 RESID 39 (S): CB 65.000 65.000 63.660 1.339 RESID 39 (S): H 7.346 7.346 8.085 -0.739 RESID 40 (D): N 127.375 127.375 120.045 7.330 RESID 40 (D): HA 4.782 4.782 4.784 -0.002 RESID 40 (D): C 175.205 175.205 176.388 -1.183 RESID 40 (D): CA 53.549 53.549 53.725 -0.176 RESID 40 (D): CB 39.916 39.916 41.640 -1.724 RESID 40 (D): H 8.744 8.744 8.424 0.320 RESID 41 (I): N 122.943 122.943 119.683 3.260 RESID 41 (I): HA 4.661 4.661 4.488 0.173 RESID 41 (I): CA 59.133 59.133 59.031 0.102 RESID 41 (I): CB 40.534 40.534 38.119 2.415 RESID 41 (I): H 7.649 7.649 7.302 0.347 RESID 42 (P): HA 4.414 4.414 4.558 -0.144 RESID 42 (P): C 175.952 175.952 176.429 -0.477 RESID 42 (P): CA 63.829 63.829 62.434 1.395 RESID 42 (P): CB 32.895 32.895 32.323 0.572 RESID 43 (E): N 120.369 120.369 123.371 -3.002 RESID 43 (E): HA 4.298 4.298 4.171 0.127 RESID 43 (E): C 175.316 175.316 176.544 -1.228 RESID 43 (E): CA 56.400 56.400 56.526 -0.126 RESID 43 (E): CB 31.282 31.282 30.600 0.682 RESID 43 (E): H 8.393 8.393 8.469 -0.076 RESID 44 (I): N 123.670 123.670 124.722 -1.052 RESID 44 (I): HA 4.419 4.419 4.144 0.275 RESID 44 (I): C 174.786 174.786 176.421 -1.635 RESID 44 (I): CA 61.027 61.027 61.404 -0.377 RESID 44 (I): CB 40.509 40.509 39.530 0.979 RESID 44 (I): H 8.067 8.067 8.073 -0.006 RESID 45 (D): N 123.340 123.340 123.207 0.133 RESID 45 (D): HA 4.412 4.412 4.463 -0.051 RESID 45 (D): C 175.494 175.494 176.002 -0.508 RESID 45 (D): CA 55.467 55.467 56.254 -0.787 RESID 45 (D): CB 40.320 40.320 40.898 -0.578 RESID 45 (D): H 8.468 8.468 8.878 -0.410 RESID 46 (K): N 121.295 121.295 117.099 4.196 RESID 46 (K): HA 4.428 4.428 4.973 -0.544 RESID 46 (K): CA 56.020 56.020 53.969 2.051 RESID 46 (K): CB 34.644 34.644 35.654 -1.010 RESID 46 (K): H 7.319 7.319 7.623 -0.304 RESID 47 (R): N 124.949 124.949 119.216 5.733 RESID 47 (R): HA 5.271 5.271 4.936 0.335 RESID 47 (R): C 173.546 173.546 174.781 -1.235 RESID 47 (R): CA 55.581 55.581 55.370 0.212 RESID 47 (R): CB 32.992 32.992 30.560 2.432 RESID 47 (R): H 8.558 8.558 8.319 0.239 RESID 48 (K): N 122.812 122.812 124.710 -1.898 RESID 48 (K): HA 5.030 5.030 4.165 0.865 RESID 48 (K): C 174.301 174.301 174.081 0.220 RESID 48 (K): CA 55.042 55.042 56.326 -1.284 RESID 48 (K): CB 34.065 34.065 33.663 0.402 RESID 48 (K): H 7.440 7.440 8.320 -0.880 RESID 49 (Y): N 124.842 124.842 124.673 0.169 RESID 49 (Y): HA 4.721 4.721 4.742 -0.021 RESID 49 (Y): C 173.674 173.674 174.121 -0.447 RESID 49 (Y): CA 57.192 57.192 57.072 0.120 RESID 49 (Y): CB 43.123 43.123 43.039 0.084 RESID 49 (Y): H 9.590 9.590 9.016 0.574 RESID 50 (L): N 124.138 124.138 124.530 -0.392 RESID 50 (L): HA 4.753 4.753 4.854 -0.101 RESID 50 (L): C 176.050 176.050 174.972 1.078 RESID 50 (L): CA 53.158 53.158 53.608 -0.450 RESID 50 (L): CB 41.155 41.155 43.125 -1.970 RESID 50 (L): H 8.901 8.901 8.648 0.253 RESID 51 (V): N 123.181 123.181 119.358 3.823 RESID 51 (V): HA 3.948 3.948 4.653 -0.705 RESID 51 (V): CA 59.724 59.724 58.973 0.751 RESID 51 (V): CB 33.605 33.605 32.204 1.401 RESID 51 (V): H 8.513 8.513 8.031 0.482 RESID 52 (P): HA 4.305 4.305 4.363 -0.058 RESID 52 (P): C 176.607 176.607 175.932 0.675 RESID 52 (P): CA 63.950 63.950 61.975 1.975 RESID 52 (P): CB 32.163 32.163 32.404 -0.241 RESID 53 (A): N 123.771 123.771 119.830 3.941 RESID 53 (A): HA 3.720 3.720 4.198 -0.478 RESID 53 (A): C 176.409 176.409 176.820 -0.411 RESID 53 (A): CA 54.742 54.742 52.752 1.990 RESID 53 (A): CB 18.948 18.948 19.358 -0.410 RESID 53 (A): H 7.926 7.926 8.489 -0.563 RESID 54 (D): N 111.152 111.152 117.912 -6.760 RESID 54 (D): HA 4.621 4.621 4.595 0.026 RESID 54 (D): C 175.823 175.823 176.284 -0.461 RESID 54 (D): CA 52.744 52.744 54.205 -1.461 RESID 54 (D): CB 39.861 39.861 41.502 -1.641 RESID 54 (D): H 8.106 8.106 8.118 -0.012 RESID 55 (L): N 121.263 121.263 122.707 -1.444 RESID 55 (L): HA 4.351 4.351 4.335 0.016 RESID 55 (L): C 177.459 177.459 176.438 1.021 RESID 55 (L): CA 55.472 55.472 55.368 0.104 RESID 55 (L): CB 43.593 43.593 43.247 0.346 RESID 55 (L): H 7.295 7.295 7.758 -0.463 RESID 56 (T): N 114.222 114.222 115.126 -0.904 RESID 56 (T): HA 5.233 5.233 4.527 0.706 RESID 56 (T): C 176.538 176.538 175.753 0.785 RESID 56 (T): CA 60.318 60.318 60.408 -0.090 RESID 56 (T): CB 71.303 71.303 70.636 0.667 RESID 56 (T): H 8.476 8.476 8.205 0.271 RESID 57 (V): N 122.331 122.331 121.405 0.926 RESID 57 (V): HA 3.738 3.738 3.807 -0.069 RESID 57 (V): C 178.743 178.743 178.025 0.718 RESID 57 (V): CA 66.797 66.797 66.504 0.293 RESID 57 (V): CB 31.801 31.801 31.739 0.062 RESID 57 (V): H 8.806 8.806 8.310 0.496 RESID 58 (G): N 105.470 105.470 104.240 1.230 RESID 58 (G): C 176.924 176.924 176.031 0.893 RESID 58 (G): CA 47.317 47.317 46.774 0.543 RESID 58 (G): H 9.381 9.381 7.845 1.536 RESID 59 (Q): N 121.492 121.492 119.087 2.405 RESID 59 (Q): HA 4.166 4.166 4.362 -0.196 RESID 59 (Q): C 178.605 178.605 177.914 0.691 RESID 59 (Q): CA 58.764 58.764 57.735 1.029 RESID 59 (Q): CB 29.129 29.129 28.959 0.171 RESID 59 (Q): H 8.027 8.027 7.679 0.348 RESID 60 (F): N 122.595 122.595 122.259 0.336 RESID 60 (F): HA 4.291 4.291 4.321 -0.030 RESID 60 (F): C 176.690 176.690 177.061 -0.371 RESID 60 (F): CA 61.502 61.502 60.701 0.801 RESID 60 (F): CB 39.155 39.155 39.514 -0.359 RESID 60 (F): H 8.522 8.522 8.067 0.455 RESID 61 (V): N 118.720 118.720 119.066 -0.346 RESID 61 (V): HA 3.070 3.070 3.294 -0.224 RESID 61 (V): C 176.872 176.872 177.251 -0.379 RESID 61 (V): CA 67.040 67.040 66.685 0.355 RESID 61 (V): CB 31.119 31.119 31.470 -0.351 RESID 61 (V): H 8.705 8.705 8.208 0.497 RESID 62 (Y): N 118.462 118.462 118.912 -0.450 RESID 62 (Y): HA 3.987 3.987 4.062 -0.075 RESID 62 (Y): C 177.325 177.325 176.185 1.140 RESID 62 (Y): CA 61.685 61.685 60.633 1.052 RESID 62 (Y): CB 37.906 37.906 37.814 0.092 RESID 62 (Y): H 7.373 7.373 7.786 -0.413 RESID 63 (V): N 119.137 119.137 116.689 2.448 RESID 63 (V): HA 3.342 3.342 3.036 0.306 RESID 63 (V): C 178.326 178.326 177.680 0.646 RESID 63 (V): CA 66.615 66.615 64.939 1.676 RESID 63 (V): CB 31.157 31.157 31.669 -0.512 RESID 63 (V): H 7.376 7.376 7.673 -0.297 RESID 64 (I): N 118.858 118.858 118.655 0.203 RESID 64 (I): HA 3.279 3.279 3.529 -0.250 RESID 64 (I): C 177.653 177.653 178.113 -0.460 RESID 64 (I): CA 63.682 63.682 61.625 2.057 RESID 64 (I): CB 36.150 36.150 35.647 0.503 RESID 64 (I): H 7.366 7.366 7.316 0.050 RESID 65 (R): N 118.729 118.729 118.387 0.342 RESID 65 (R): HA 3.397 3.397 4.044 -0.647 RESID 65 (R): C 178.284 178.284 177.582 0.702 RESID 65 (R): CA 60.078 60.078 57.391 2.687 RESID 65 (R): CB 30.022 30.022 29.868 0.154 RESID 65 (R): H 8.463 8.463 8.241 0.222 RESID 66 (K): N 116.643 116.643 119.074 -2.431 RESID 66 (K): HA 3.951 3.951 4.134 -0.183 RESID 66 (K): C 178.989 178.989 178.323 0.666 RESID 66 (K): CA 58.347 58.347 58.447 -0.100 RESID 66 (K): CB 31.938 31.938 32.499 -0.561 RESID 66 (K): H 7.536 7.536 7.888 -0.352 RESID 67 (R): N 119.051 119.051 119.212 -0.161 RESID 67 (R): HA 4.104 4.104 4.055 0.049 RESID 67 (R): C 178.122 178.122 178.628 -0.506 RESID 67 (R): CA 58.182 58.182 58.815 -0.633 RESID 67 (R): CB 30.273 30.273 30.381 -0.108 RESID 67 (R): H 7.783 7.783 7.743 0.040 RESID 68 (I): N 112.456 112.456 112.850 -0.394 RESID 68 (I): HA 4.223 4.223 4.128 0.095 RESID 68 (I): C 174.568 174.568 175.325 -0.757 RESID 68 (I): CA 61.502 61.502 61.185 0.317 RESID 68 (I): CB 38.643 38.643 38.011 0.631 RESID 68 (I): H 7.675 7.675 7.073 0.602 RESID 69 (M): N 118.509 118.509 113.567 4.942 RESID 69 (M): HA 3.982 3.982 4.148 -0.166 RESID 69 (M): C 175.482 175.482 174.856 0.626 RESID 69 (M): CA 55.811 55.811 55.834 -0.023 RESID 69 (M): CB 29.392 29.392 30.171 -0.779 RESID 69 (M): H 7.805 7.805 7.511 0.294 RESID 70 (L): N 121.952 121.952 121.508 0.444 RESID 70 (L): HA 4.603 4.603 4.404 0.199 RESID 70 (L): CA 52.560 52.560 53.544 -0.984 RESID 70 (L): CB 44.045 44.045 42.015 2.030 RESID 70 (L): H 7.493 7.493 7.534 -0.041 RESID 71 (P): HA 4.678 4.678 4.811 -0.133 RESID 71 (P): CA 62.124 62.124 61.176 0.948 RESID 71 (P): CB 31.307 31.307 31.009 0.297 RESID 72 (P): HA 4.123 4.123 4.377 -0.254 RESID 72 (P): C 177.052 177.052 176.610 0.442 RESID 72 (P): CA 64.924 64.924 64.215 0.709 RESID 72 (P): CB 32.049 32.049 32.042 0.007 RESID 73 (E): N 115.091 115.091 116.186 -1.095 RESID 73 (E): HA 4.181 4.181 4.325 -0.144 RESID 73 (E): C 176.459 176.459 176.549 -0.090 RESID 73 (E): CA 57.774 57.774 56.295 1.479 RESID 73 (E): CB 28.321 28.321 29.045 -0.724 RESID 73 (E): H 9.065 9.065 8.542 0.523 RESID 74 (K): N 121.755 121.755 119.641 2.114 RESID 74 (K): HA 4.520 4.520 4.537 -0.017 RESID 74 (K): C 174.789 174.789 174.908 -0.119 RESID 74 (K): CA 54.789 54.789 54.724 0.065 RESID 74 (K): CB 32.882 32.882 35.458 -2.576 RESID 74 (K): H 7.797 7.797 7.455 0.342 RESID 75 (A): N 127.848 127.848 122.539 5.309 RESID 75 (A): HA 4.072 4.072 4.555 -0.483 RESID 75 (A): C 175.710 175.710 175.224 0.486 RESID 75 (A): CA 52.226 52.226 51.251 0.975 RESID 75 (A): CB 20.956 20.956 21.910 -0.954 RESID 75 (A): H 8.410 8.410 8.447 -0.037 RESID 76 (I): N 114.298 114.298 121.553 -7.255 RESID 76 (I): HA 4.593 4.593 4.978 -0.385 RESID 76 (I): C 172.379 172.379 173.915 -1.536 RESID 76 (I): CA 59.699 59.699 60.172 -0.473 RESID 76 (I): CB 41.218 41.218 40.575 0.643 RESID 76 (I): H 7.193 7.193 8.116 -0.923 RESID 77 (F): N 124.094 124.094 127.071 -2.977 RESID 77 (F): HA 4.556 4.556 4.847 -0.291 RESID 77 (F): C 174.359 174.359 174.621 -0.262 RESID 77 (F): CA 56.596 56.596 56.281 0.315 RESID 77 (F): CB 42.370 42.370 42.180 0.190 RESID 77 (F): H 8.931 8.931 9.397 -0.466 RESID 78 (I): N 117.724 117.724 121.867 -4.143 RESID 78 (I): HA 5.233 5.233 4.403 0.830 RESID 78 (I): C 173.334 173.334 174.719 -1.385 RESID 78 (I): CA 58.130 58.130 61.052 -2.922 RESID 78 (I): CB 39.360 39.360 38.204 1.156 RESID 78 (I): H 8.025 8.025 8.917 -0.892 RESID 79 (F): N 121.084 121.084 125.847 -4.763 RESID 79 (F): HA 5.365 5.365 5.298 0.067 RESID 79 (F): C 176.270 176.270 174.713 1.557 RESID 79 (F): CA 55.948 55.948 56.264 -0.316 RESID 79 (F): CB 42.763 42.763 42.549 0.214 RESID 79 (F): H 9.210 9.210 9.031 0.179 RESID 80 (V): N 117.974 117.974 123.143 -5.169 RESID 80 (V): HA 4.520 4.520 4.494 0.026 RESID 80 (V): C 175.699 175.699 175.396 0.303 RESID 80 (V): CA 60.484 60.484 61.558 -1.074 RESID 80 (V): CB 34.263 34.263 32.907 1.356 RESID 80 (V): H 8.832 8.832 9.001 -0.169 RESID 81 (N): N 127.615 127.615 124.676 2.939 RESID 81 (N): HA 4.339 4.339 4.405 -0.066 RESID 81 (N): C 174.036 174.036 174.651 -0.615 RESID 81 (N): CA 55.231 55.231 54.516 0.715 RESID 81 (N): CB 37.408 37.408 37.276 0.132 RESID 81 (N): H 9.689 9.689 9.191 0.498 RESID 82 (D): N 112.699 112.699 111.214 1.485 RESID 82 (D): HA 4.135 4.135 4.346 -0.211 RESID 82 (D): C 174.560 174.560 174.693 -0.133 RESID 82 (D): CA 55.638 55.638 55.230 0.408 RESID 82 (D): CB 39.564 39.564 39.304 0.260 RESID 82 (D): H 8.772 8.772 8.471 0.301 RESID 83 (T): N 112.567 112.567 113.532 -0.965 RESID 83 (T): HA 4.715 4.715 4.491 0.224 RESID 83 (T): C 172.200 172.200 172.993 -0.793 RESID 83 (T): CA 60.868 60.868 60.941 -0.072 RESID 83 (T): CB 72.206 72.206 71.508 0.698 RESID 83 (T): H 8.080 8.080 7.279 0.801 RESID 84 (L): N 125.810 125.810 128.280 -2.470 RESID 84 (L): HA 5.127 5.127 5.023 0.104 RESID 84 (L): CA 51.927 51.927 51.687 0.240 RESID 84 (L): CB 42.779 42.779 43.181 -0.402 RESID 84 (L): H 8.520 8.520 8.455 0.065 RESID 85 (P): HA 4.835 4.835 4.749 0.086 RESID 85 (P): CA 60.910 60.910 61.123 -0.213 RESID 85 (P): CB 30.852 30.852 31.137 -0.284 RESID 86 (P): HA 4.577 4.577 4.550 0.027 RESID 86 (P): C 177.830 177.830 177.281 0.549 RESID 86 (P): CA 62.424 62.424 62.304 0.120 RESID 86 (P): CB 31.910 31.910 32.194 -0.284 RESID 87 (T): N 114.642 114.642 110.383 4.259 RESID 87 (T): HA 3.802 3.802 4.234 -0.432 RESID 87 (T): C 175.702 175.702 175.892 -0.190 RESID 87 (T): CA 65.079 65.079 64.669 0.410 RESID 87 (T): CB 68.818 68.818 68.523 0.295 RESID 87 (T): H 8.291 8.291 8.157 0.134 RESID 88 (A): N 119.706 119.706 123.100 -3.394 RESID 88 (A): HA 4.420 4.420 4.296 0.124 RESID 88 (A): C 177.690 177.690 177.799 -0.109 RESID 88 (A): CA 52.118 52.118 52.359 -0.241 RESID 88 (A): CB 19.334 19.334 17.669 1.665 RESID 88 (A): H 8.031 8.031 8.172 -0.141 RESID 89 (A): N 120.388 120.388 123.036 -2.648 RESID 89 (A): HA 4.179 4.179 4.273 -0.094 RESID 89 (A): C 176.520 176.520 176.235 0.285 RESID 89 (A): CA 52.454 52.454 50.937 1.517 RESID 89 (A): CB 19.301 19.301 17.071 2.230 RESID 89 (A): H 7.465 7.465 7.338 0.127 RESID 90 (L): N 119.307 119.307 121.688 -2.381 RESID 90 (L): HA 4.490 4.490 3.902 0.588 RESID 90 (L): C 179.555 179.555 178.142 1.413 RESID 90 (L): CA 54.578 54.578 55.949 -1.371 RESID 90 (L): CB 42.689 42.689 41.774 0.915 RESID 90 (L): H 8.458 8.458 8.385 0.073 RESID 91 (M): N 121.586 121.586 122.753 -1.167 RESID 91 (M): HA 4.231 4.231 3.963 0.268 RESID 91 (M): C 178.860 178.860 178.498 0.362 RESID 91 (M): CA 56.938 56.938 58.209 -1.271 RESID 91 (M): CB 29.372 29.372 31.002 -1.630 RESID 91 (M): H 9.203 9.203 8.360 0.843 RESID 92 (S): N 112.826 112.826 115.308 -2.482 RESID 92 (S): HA 3.978 3.978 4.130 -0.152 RESID 92 (S): C 176.318 176.318 176.342 -0.024 RESID 92 (S): CA 60.871 60.871 61.085 -0.214 RESID 92 (S): CB 61.575 61.575 62.501 -0.926 RESID 92 (S): H 8.717 8.717 8.384 0.333 RESID 93 (A): N 126.735 126.735 123.440 3.295 RESID 93 (A): HA 4.357 4.357 4.176 0.181 RESID 93 (A): C 180.789 180.789 178.500 2.289 RESID 93 (A): CA 54.841 54.841 54.327 0.514 RESID 93 (A): CB 18.603 18.603 18.510 0.093 RESID 93 (A): H 7.058 7.058 8.047 -0.989 RESID 94 (I): N 118.720 118.720 117.926 0.794 RESID 94 (I): HA 4.063 4.063 3.892 0.171 RESID 94 (I): C 178.326 178.326 177.048 1.278 RESID 94 (I): CA 62.755 62.755 63.024 -0.269 RESID 94 (I): CB 36.410 36.410 38.246 -1.836 RESID 94 (I): H 7.872 7.872 7.658 0.214 RESID 95 (Y): N 120.697 120.697 119.938 0.759 RESID 95 (Y): HA 4.007 4.007 4.193 -0.186 RESID 95 (Y): C 176.022 176.022 176.316 -0.294 RESID 95 (Y): CA 62.187 62.187 60.215 1.972 RESID 95 (Y): CB 39.093 39.093 38.621 0.472 RESID 95 (Y): H 8.841 8.841 8.625 0.216 RESID 96 (Q): N 114.982 114.982 117.544 -2.562 RESID 96 (Q): HA 3.778 3.778 4.340 -0.562 RESID 96 (Q): C 177.250 177.250 176.346 0.904 RESID 96 (Q): CA 58.719 58.719 56.521 2.198 RESID 96 (Q): CB 28.286 28.286 29.085 -0.799 RESID 96 (Q): H 7.757 7.757 7.803 -0.046 RESID 97 (E): N 114.340 114.340 117.680 -3.340 RESID 97 (E): HA 4.099 4.099 4.295 -0.196 RESID 97 (E): C 178.140 178.140 177.046 1.094 RESID 97 (E): CA 57.886 57.886 56.703 1.183 RESID 97 (E): CB 31.589 31.589 31.273 0.316 RESID 97 (E): H 7.117 7.117 7.805 -0.688 RESID 98 (H): N 113.377 113.377 117.969 -4.592 RESID 98 (H): HA 4.829 4.829 4.776 0.053 RESID 98 (H): C 175.856 175.856 174.111 1.745 RESID 98 (H): CA 56.738 56.738 54.639 2.099 RESID 98 (H): CB 32.930 32.930 30.110 2.820 RESID 98 (H): H 8.247 8.247 8.010 0.237 RESID 99 (K): N 120.905 120.905 119.000 1.905 RESID 99 (K): HA 3.994 3.994 3.798 0.196 RESID 99 (K): C 174.832 174.832 175.573 -0.741 RESID 99 (K): CA 57.693 57.693 56.727 0.966 RESID 99 (K): CB 31.703 31.703 32.519 -0.816 RESID 99 (K): H 8.065 8.065 7.604 0.461 RESID 100 (D): N 124.188 124.188 120.132 4.056 RESID 100 (D): HA 4.765 4.765 4.898 -0.133 RESID 100 (D): C 177.692 177.692 176.383 1.309 RESID 100 (D): CA 54.030 54.030 51.978 2.052 RESID 100 (D): CB 43.429 43.429 43.616 -0.187 RESID 100 (D): H 9.027 9.027 7.788 1.239 RESID 101 (K): N 125.898 125.898 119.143 6.755 RESID 101 (K): HA 4.239 4.239 4.237 0.002 RESID 101 (K): C 178.053 178.053 177.141 0.912 RESID 101 (K): CA 59.482 59.482 59.017 0.464 RESID 101 (K): CB 32.821 32.821 32.748 0.073 RESID 101 (K): H 8.678 8.678 8.829 -0.151 RESID 102 (D): N 119.326 119.326 114.916 4.410 RESID 102 (D): HA 4.127 4.127 4.443 -0.316 RESID 102 (D): C 176.833 176.833 176.925 -0.092 RESID 102 (D): CA 54.666 54.666 53.937 0.729 RESID 102 (D): CB 39.848 39.848 40.959 -1.111 RESID 102 (D): H 10.276 10.276 8.228 2.048 RESID 103 (G): N 106.059 106.059 107.769 -1.710 RESID 103 (G): C 174.655 174.655 174.429 0.226 RESID 103 (G): CA 45.319 45.319 45.689 -0.370 RESID 103 (G): H 8.173 8.173 7.989 0.184 RESID 104 (F): N 121.781 121.781 120.984 0.797 RESID 104 (F): HA 4.682 4.682 4.439 0.243 RESID 104 (F): C 174.830 174.830 176.136 -1.306 RESID 104 (F): CA 59.377 59.377 59.346 0.031 RESID 104 (F): CB 39.938 39.938 39.310 0.628 RESID 104 (F): H 9.600 9.600 7.646 1.954 RESID 105 (L): N 119.929 119.929 123.720 -3.791 RESID 105 (L): HA 4.897 4.897 4.155 0.742 RESID 105 (L): C 173.947 173.947 176.284 -2.337 RESID 105 (L): CA 53.463 53.463 54.330 -0.867 RESID 105 (L): CB 45.066 45.066 43.032 2.034 RESID 105 (L): H 8.376 8.376 8.550 -0.174 RESID 106 (Y): N 127.637 127.637 121.820 5.817 RESID 106 (Y): HA 4.992 4.992 4.716 0.276 RESID 106 (Y): C 176.099 176.099 174.846 1.253 RESID 106 (Y): CA 58.893 58.893 57.126 1.767 RESID 106 (Y): CB 38.140 38.140 38.144 -0.004 RESID 106 (Y): H 9.124 9.124 8.288 0.836 RESID 107 (V): N 121.630 121.630 122.297 -0.667 RESID 107 (V): HA 5.135 5.135 4.628 0.507 RESID 107 (V): C 175.722 175.722 174.873 0.849 RESID 107 (V): CA 59.587 59.587 59.618 -0.031 RESID 107 (V): CB 34.787 34.787 34.479 0.308 RESID 107 (V): H 9.560 9.560 8.234 1.326 RESID 108 (T): N 119.845 119.845 119.067 0.778 RESID 108 (T): HA 6.155 6.155 5.069 1.086 RESID 108 (T): C 174.158 174.158 173.657 0.501 RESID 108 (T): CA 59.869 59.869 62.135 -2.266 RESID 108 (T): CB 72.268 72.268 70.771 1.497 RESID 108 (T): H 9.061 9.061 8.230 0.831 RESID 109 (Y): N 119.706 119.706 125.705 -5.999 RESID 109 (Y): HA 6.332 6.332 5.646 0.686 RESID 109 (Y): C 173.366 173.366 173.842 -0.476 RESID 109 (Y): CA 54.655 54.655 55.022 -0.367 RESID 109 (Y): CB 42.250 42.250 40.063 2.187 RESID 109 (Y): H 8.461 8.461 9.483 -1.022 RESID 110 (S): N 112.907 112.907 117.640 -4.733 RESID 110 (S): HA 4.745 4.745 4.884 -0.139 RESID 110 (S): C 173.692 173.692 175.126 -1.434 RESID 110 (S): CA 56.044 56.044 55.730 0.314 RESID 110 (S): CB 66.177 66.177 66.431 -0.254 RESID 110 (S): H 9.089 9.089 9.101 -0.012 RESID 111 (G): N 111.054 111.054 108.487 2.567 RESID 111 (G): C 173.331 173.331 174.123 -0.792 RESID 111 (G): CA 45.341 45.341 45.028 0.313 RESID 111 (G): H 8.443 8.443 9.085 -0.642 RESID 112 (E): N 118.801 118.801 118.386 0.415 RESID 112 (E): HA 4.660 4.660 4.783 -0.123 RESID 112 (E): C 174.538 174.538 174.792 -0.254 RESID 112 (E): CA 55.642 55.642 54.591 1.051 RESID 112 (E): CB 32.930 32.930 31.691 1.239 RESID 112 (E): H 8.413 8.413 7.753 0.660 RESID 113 (N): N 118.152 118.152 118.060 0.092 RESID 113 (N): HA 4.187 4.187 4.414 -0.227 RESID 113 (N): C 175.011 175.011 174.971 0.040 RESID 113 (N): CA 51.910 51.910 53.248 -1.338 RESID 113 (N): CB 36.865 36.865 38.172 -1.307 RESID 113 (N): H 8.207 8.207 8.660 -0.453 RESID 114 (T): N 112.887 112.887 113.875 -0.988 RESID 114 (T): HA 4.190 4.190 3.843 0.347 RESID 114 (T): C 173.575 173.575 173.314 0.261 RESID 114 (T): CA 61.149 61.149 61.890 -0.741 RESID 114 (T): CB 69.859 69.859 69.329 0.530 RESID 114 (T): H 7.411 7.411 7.597 -0.186 RESID 115 (F): N 121.474 121.474 116.218 5.256 RESID 115 (F): HA 4.451 4.451 4.517 -0.066 RESID 115 (F): C 175.078 175.078 173.747 1.331 RESID 115 (F): CA 57.681 57.681 56.600 1.081 RESID 115 (F): CB 39.569 39.569 39.313 0.256 RESID 115 (F): H 8.021 8.021 7.517 0.504 N HA C CA CB H RESID 2 (K): 6.528 -0.589 -0.279 0.589 -1.361 0.041 RESID 3 (S): 2.695 -0.126 1.432 0.523 -1.341 0.005 RESID 4 (T): 13.375 0.066 -0.058 -0.725 0.627 1.533 RESID 5 (F): 0.908 -0.042 1.274 2.187 1.756 0.197 RESID 6 (K): -2.747 0.201 1.438 3.187 0.772 0.386 RESID 7 (S): -2.292 -0.001 0.669 0.003 0.771 0.172 RESID 8 (E): 2.270 -0.327 0.015 0.475 0.253 0.504 RESID 9 (Y): -0.284 0.084 ----- 0.219 3.727 0.407 RESID 10 (P): ----- 0.140 0.439 0.339 0.332 ----- RESID 11 (F): 5.486 -0.554 -0.909 2.050 0.594 0.783 RESID 12 (E): -3.089 -0.235 0.789 0.624 -0.218 0.652 RESID 13 (K): -0.975 0.107 1.179 0.057 0.294 -0.295 RESID 14 (R): 2.886 -0.415 -1.035 2.789 2.084 -0.371 RESID 15 (K): -1.751 0.071 -0.474 -1.639 0.477 0.548 RESID 16 (A): -2.947 -0.005 1.942 0.361 -0.413 -0.277 RESID 17 (E): 0.783 0.479 -0.648 -0.127 -0.872 -0.054 RESID 18 (S): 2.279 -0.518 1.342 0.996 -2.845 -0.078 RESID 19 (E): 2.944 -0.197 0.966 1.063 -0.291 0.068 RESID 20 (R): 4.479 -0.289 0.549 1.983 -0.791 -0.139 RESID 21 (I): -1.178 -0.090 -0.105 0.381 0.483 0.064 RESID 22 (A): 0.461 -0.009 1.234 0.259 -0.522 0.272 RESID 23 (D): -2.133 -0.095 -0.211 1.213 0.460 -0.505 RESID 24 (R): -2.207 -0.041 -0.245 -0.459 -0.204 0.350 RESID 25 (F): 0.186 0.097 ----- -0.432 0.148 0.664 RESID 26 (P): ----- 0.131 0.792 0.130 -0.032 ----- RESID 27 (N): -2.966 -0.091 0.402 0.064 0.235 -0.178 RESID 28 (R): -2.258 -0.128 -0.550 -1.494 -0.888 0.377 RESID 29 (I): 1.257 0.086 ----- -1.694 -1.043 0.652 RESID 30 (P): ----- 0.258 -2.376 -0.572 -0.315 ----- RESID 31 (V): 8.134 0.135 0.183 1.573 -0.525 0.055 RESID 32 (I): 7.219 0.396 -0.365 -2.788 -2.620 0.939 RESID 33 (C): 2.124 1.131 -0.336 -2.972 0.494 0.833 RESID 34 (E): 0.226 0.355 0.328 -0.921 1.139 -0.029 RESID 35 (K): 1.413 -1.318 2.046 2.981 -1.432 0.293 RESID 36 (A): 0.021 -0.081 0.457 0.156 -1.010 0.844 RESID 37 (E): 0.998 0.059 0.074 0.759 0.808 0.018 RESID 38 (K): -4.234 0.153 -1.401 -1.156 -0.419 0.287 RESID 39 (S): -0.023 0.250 0.553 -1.214 1.339 -0.739 RESID 40 (D): 7.330 -0.002 -1.183 -0.176 -1.724 0.320 RESID 41 (I): 3.260 0.173 ----- 0.102 2.415 0.347 RESID 42 (P): ----- -0.144 -0.477 1.395 0.572 ----- RESID 43 (E): -3.002 0.127 -1.228 -0.126 0.682 -0.076 RESID 44 (I): -1.052 0.275 -1.635 -0.377 0.979 -0.006 RESID 45 (D): 0.133 -0.051 -0.508 -0.787 -0.578 -0.410 RESID 46 (K): 4.196 -0.544 ----- 2.051 -1.010 -0.304 RESID 47 (R): 5.733 0.335 -1.235 0.212 2.432 0.239 RESID 48 (K): -1.898 0.865 0.220 -1.284 0.402 -0.880 RESID 49 (Y): 0.169 -0.021 -0.447 0.120 0.084 0.574 RESID 50 (L): -0.392 -0.101 1.078 -0.450 -1.970 0.253 RESID 51 (V): 3.823 -0.705 ----- 0.751 1.401 0.482 RESID 52 (P): ----- -0.058 0.675 1.975 -0.241 ----- RESID 53 (A): 3.941 -0.478 -0.411 1.990 -0.410 -0.563 RESID 54 (D): -6.760 0.026 -0.461 -1.461 -1.641 -0.012 RESID 55 (L): -1.444 0.016 1.021 0.104 0.346 -0.463 RESID 56 (T): -0.904 0.706 0.785 -0.090 0.667 0.271 RESID 57 (V): 0.926 -0.069 0.718 0.293 0.062 0.496 RESID 58 (G): 1.230 ----- 0.893 0.543 ----- 1.536 RESID 59 (Q): 2.405 -0.196 0.691 1.029 0.171 0.348 RESID 60 (F): 0.336 -0.030 -0.371 0.801 -0.359 0.455 RESID 61 (V): -0.346 -0.224 -0.379 0.355 -0.351 0.497 RESID 62 (Y): -0.450 -0.075 1.140 1.052 0.092 -0.413 RESID 63 (V): 2.448 0.306 0.646 1.676 -0.512 -0.297 RESID 64 (I): 0.203 -0.250 -0.460 2.057 0.503 0.050 RESID 65 (R): 0.342 -0.647 0.702 2.687 0.154 0.222 RESID 66 (K): -2.431 -0.183 0.666 -0.100 -0.561 -0.352 RESID 67 (R): -0.161 0.049 -0.506 -0.633 -0.108 0.040 RESID 68 (I): -0.394 0.095 -0.757 0.317 0.631 0.602 RESID 69 (M): 4.942 -0.166 0.626 -0.023 -0.779 0.294 RESID 70 (L): 0.444 0.199 ----- -0.984 2.030 -0.041 RESID 71 (P): ----- -0.133 ----- 0.948 0.297 ----- RESID 72 (P): ----- -0.254 0.442 0.709 0.007 ----- RESID 73 (E): -1.095 -0.144 -0.090 1.479 -0.724 0.523 RESID 74 (K): 2.114 -0.017 -0.119 0.065 -2.576 0.342 RESID 75 (A): 5.309 -0.483 0.486 0.975 -0.954 -0.037 RESID 76 (I): -7.255 -0.385 -1.536 -0.473 0.643 -0.923 RESID 77 (F): -2.977 -0.291 -0.262 0.315 0.190 -0.466 RESID 78 (I): -4.143 0.830 -1.385 -2.922 1.156 -0.892 RESID 79 (F): -4.763 0.067 1.557 -0.316 0.214 0.179 RESID 80 (V): -5.169 0.026 0.303 -1.074 1.356 -0.169 RESID 81 (N): 2.939 -0.066 -0.615 0.715 0.132 0.498 RESID 82 (D): 1.485 -0.211 -0.133 0.408 0.260 0.301 RESID 83 (T): -0.965 0.224 -0.793 -0.072 0.698 0.801 RESID 84 (L): -2.470 0.104 ----- 0.240 -0.402 0.065 RESID 85 (P): ----- 0.086 ----- -0.213 -0.284 ----- RESID 86 (P): ----- 0.027 0.549 0.120 -0.284 ----- RESID 87 (T): 4.259 -0.432 -0.190 0.410 0.295 0.134 RESID 88 (A): -3.394 0.124 -0.109 -0.241 1.665 -0.141 RESID 89 (A): -2.648 -0.094 0.285 1.517 2.230 0.127 RESID 90 (L): -2.381 0.588 1.413 -1.371 0.915 0.073 RESID 91 (M): -1.167 0.268 0.362 -1.271 -1.630 0.843 RESID 92 (S): -2.482 -0.152 -0.024 -0.214 -0.926 0.333 RESID 93 (A): 3.295 0.181 2.289 0.514 0.093 -0.989 RESID 94 (I): 0.794 0.171 1.278 -0.269 -1.836 0.214 RESID 95 (Y): 0.759 -0.186 -0.294 1.972 0.472 0.216 RESID 96 (Q): -2.562 -0.562 0.904 2.198 -0.799 -0.046 RESID 97 (E): -3.340 -0.196 1.094 1.183 0.316 -0.688 RESID 98 (H): -4.592 0.053 1.745 2.099 2.820 0.237 RESID 99 (K): 1.905 0.196 -0.741 0.966 -0.816 0.461 RESID 100 (D): 4.056 -0.133 1.309 2.052 -0.187 1.239 RESID 101 (K): 6.755 0.002 0.912 0.464 0.073 -0.151 RESID 102 (D): 4.410 -0.316 -0.092 0.729 -1.111 2.048 RESID 103 (G): -1.710 ----- 0.226 -0.370 ----- 0.184 RESID 104 (F): 0.797 0.243 -1.306 0.031 0.628 1.954 RESID 105 (L): -3.791 0.742 -2.337 -0.867 2.034 -0.174 RESID 106 (Y): 5.817 0.276 1.253 1.767 -0.004 0.836 RESID 107 (V): -0.667 0.507 0.849 -0.031 0.308 1.326 RESID 108 (T): 0.778 1.086 0.501 -2.266 1.497 0.831 RESID 109 (Y): -5.999 0.686 -0.476 -0.367 2.187 -1.022 RESID 110 (S): -4.733 -0.139 -1.434 0.314 -0.254 -0.012 RESID 111 (G): 2.567 ----- -0.792 0.313 ----- -0.642 RESID 112 (E): 0.415 -0.123 -0.254 1.051 1.239 0.660 RESID 113 (N): 0.092 -0.227 0.040 -1.338 -1.307 -0.453 RESID 114 (T): -0.988 0.347 0.261 -0.741 0.530 -0.186 RESID 115 (F): 5.256 -0.066 1.331 1.081 0.256 0.504 DATA CS_STAT_INFO N RMS: 3.489 ppm Count: 106 Average Difference: -0.455 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 118 Average Difference: -0.016 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 105 Average Difference: -0.140 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 115 Average Difference: -0.279 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 112 Average Difference: -0.100 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 106 Average Difference: -0.187 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.234 2.176 RESID 1 (M): HA 4.455 4.455 4.413 0.042 RESID 1 (M): C 175.655 175.655 176.259 -0.604 RESID 1 (M): CA 55.438 55.438 56.701 -1.263 RESID 1 (M): CB 33.126 33.126 33.197 -0.071 RESID 1 (M): H 8.425 8.425 8.089 0.336 RESID 2 (K): N 123.656 123.656 119.462 4.194 RESID 2 (K): HA 4.326 4.326 4.546 -0.220 RESID 2 (K): C 176.266 176.266 176.046 0.220 RESID 2 (K): CA 56.348 56.348 56.260 0.088 RESID 2 (K): CB 33.219 33.219 34.414 -1.195 RESID 2 (K): H 8.512 8.512 8.707 -0.195 RESID 3 (S): N 118.350 118.350 113.100 5.250 RESID 3 (S): HA 4.631 4.631 4.778 -0.147 RESID 3 (S): C 175.421 175.421 173.465 1.956 RESID 3 (S): CA 57.629 57.629 56.745 0.885 RESID 3 (S): CB 64.079 64.079 66.246 -2.167 RESID 3 (S): H 8.426 8.426 7.886 0.540 RESID 4 (T): N 127.775 127.775 115.523 12.252 RESID 4 (T): HA 4.482 4.482 4.418 0.064 RESID 4 (T): C 174.680 174.680 175.726 -1.046 RESID 4 (T): CA 62.001 62.001 63.300 -1.299 RESID 4 (T): CB 70.137 70.137 69.374 0.763 RESID 4 (T): H 9.971 9.971 8.482 1.489 RESID 5 (F): N 123.021 123.021 121.507 1.514 RESID 5 (F): HA 4.125 4.125 4.309 -0.184 RESID 5 (F): C 177.064 177.064 175.127 1.937 RESID 5 (F): CA 63.041 63.041 60.068 2.973 RESID 5 (F): CB 40.828 40.828 38.982 1.846 RESID 5 (F): H 8.863 8.863 8.535 0.328 RESID 6 (K): N 114.006 114.006 114.422 -0.416 RESID 6 (K): HA 3.916 3.916 3.872 0.044 RESID 6 (K): C 177.535 177.535 176.762 0.773 RESID 6 (K): CA 60.026 60.026 55.999 4.027 RESID 6 (K): CB 33.611 33.611 32.589 1.022 RESID 6 (K): H 8.661 8.661 8.237 0.424 RESID 7 (S): N 111.149 111.149 113.381 -2.232 RESID 7 (S): HA 4.275 4.275 4.389 -0.114 RESID 7 (S): C 175.689 175.689 175.044 0.645 RESID 7 (S): CA 60.007 60.007 58.907 1.100 RESID 7 (S): CB 63.759 63.759 62.922 0.837 RESID 7 (S): H 7.552 7.552 7.583 -0.031 RESID 8 (E): N 122.296 122.296 121.773 0.523 RESID 8 (E): HA 3.818 3.818 4.179 -0.361 RESID 8 (E): C 176.068 176.068 176.562 -0.494 RESID 8 (E): CA 58.137 58.137 57.678 0.459 RESID 8 (E): CB 30.965 30.965 29.945 1.020 RESID 8 (E): H 7.924 7.924 7.836 0.088 RESID 9 (Y): N 115.131 115.131 117.134 -2.003 RESID 9 (Y): HA 5.066 5.066 4.973 0.093 RESID 9 (Y): CA 53.958 53.958 53.885 0.073 RESID 9 (Y): CB 41.055 41.055 37.884 3.171 RESID 9 (Y): H 7.052 7.052 7.160 -0.108 RESID 10 (P): HA 4.708 4.708 4.604 0.104 RESID 10 (P): C 177.384 177.384 177.224 0.160 RESID 10 (P): CA 62.279 62.279 61.799 0.480 RESID 10 (P): CB 33.087 33.087 32.783 0.304 RESID 11 (F): N 125.307 125.307 121.352 3.955 RESID 11 (F): HA 3.883 3.883 4.264 -0.381 RESID 11 (F): C 176.157 176.157 176.986 -0.829 RESID 11 (F): CA 63.156 63.156 62.324 0.832 RESID 11 (F): CB 39.935 39.935 39.326 0.609 RESID 11 (F): H 9.385 9.385 8.731 0.654 RESID 12 (E): N 115.356 115.356 117.079 -1.723 RESID 12 (E): HA 3.857 3.857 4.027 -0.170 RESID 12 (E): C 179.598 179.598 179.172 0.426 RESID 12 (E): CA 60.317 60.317 59.729 0.588 RESID 12 (E): CB 28.642 28.642 28.927 -0.285 RESID 12 (E): H 9.800 9.800 9.259 0.541 RESID 13 (K): N 118.194 118.194 118.873 -0.679 RESID 13 (K): HA 4.246 4.246 4.237 0.009 RESID 13 (K): C 178.804 178.804 178.662 0.142 RESID 13 (K): CA 58.143 58.143 58.247 -0.104 RESID 13 (K): CB 32.770 32.770 32.898 -0.128 RESID 13 (K): H 7.160 7.160 7.684 -0.524 RESID 14 (R): N 120.949 120.949 119.036 1.913 RESID 14 (R): HA 3.892 3.892 4.542 -0.650 RESID 14 (R): C 176.858 176.858 178.676 -1.818 RESID 14 (R): CA 61.520 61.520 59.281 2.239 RESID 14 (R): CB 32.840 32.840 30.303 2.537 RESID 14 (R): H 7.686 7.686 8.174 -0.488 RESID 15 (K): N 119.224 119.224 119.937 -0.713 RESID 15 (K): HA 4.449 4.449 4.420 0.029 RESID 15 (K): C 177.796 177.796 177.495 0.301 RESID 15 (K): CA 57.366 57.366 58.183 -0.817 RESID 15 (K): CB 32.529 32.529 32.170 0.359 RESID 15 (K): H 8.667 8.667 8.428 0.239 RESID 16 (A): N 117.777 117.777 120.879 -3.102 RESID 16 (A): HA 4.164 4.164 4.286 -0.122 RESID 16 (A): C 180.641 180.641 179.226 1.415 RESID 16 (A): CA 54.627 54.627 53.936 0.691 RESID 16 (A): CB 18.114 18.114 18.198 -0.084 RESID 16 (A): H 7.305 7.305 7.536 -0.231 RESID 17 (E): N 119.934 119.934 120.140 -0.206 RESID 17 (E): HA 4.695 4.695 4.213 0.482 RESID 17 (E): C 178.339 178.339 178.088 0.251 RESID 17 (E): CA 58.173 58.173 58.466 -0.293 RESID 17 (E): CB 28.765 28.765 29.725 -0.960 RESID 17 (E): H 7.849 7.849 7.993 -0.144 RESID 18 (S): N 117.685 117.685 115.014 2.671 RESID 18 (S): HA 3.542 3.542 3.707 -0.165 RESID 18 (S): C 178.206 178.206 176.524 1.682 RESID 18 (S): CA 62.108 62.108 60.528 1.580 RESID 18 (S): CB 59.839 59.839 62.020 -2.181 RESID 18 (S): H 8.785 8.785 7.495 1.290 RESID 19 (E): N 124.346 124.346 120.926 3.420 RESID 19 (E): HA 3.988 3.988 4.122 -0.134 RESID 19 (E): C 178.788 178.788 177.739 1.049 RESID 19 (E): CA 59.701 59.701 58.283 1.418 RESID 19 (E): CB 29.318 29.318 29.755 -0.437 RESID 19 (E): H 8.052 8.052 7.669 0.383 RESID 20 (R): N 122.089 122.089 117.254 4.835 RESID 20 (R): HA 4.093 4.093 4.342 -0.249 RESID 20 (R): C 179.458 179.458 178.387 1.071 RESID 20 (R): CA 59.500 59.500 58.064 1.436 RESID 20 (R): CB 30.412 30.412 30.410 0.002 RESID 20 (R): H 7.958 7.958 7.776 0.182 RESID 21 (I): N 119.893 119.893 120.783 -0.890 RESID 21 (I): HA 3.623 3.623 3.925 -0.302 RESID 21 (I): C 176.842 176.842 177.367 -0.525 RESID 21 (I): CA 65.145 65.145 64.423 0.722 RESID 21 (I): CB 38.195 38.195 37.779 0.416 RESID 21 (I): H 8.277 8.277 8.561 -0.284 RESID 22 (A): N 121.816 121.816 121.156 0.660 RESID 22 (A): HA 4.071 4.071 4.236 -0.165 RESID 22 (A): C 179.199 179.199 178.299 0.900 RESID 22 (A): CA 54.519 54.519 54.301 0.218 RESID 22 (A): CB 18.001 18.001 18.441 -0.440 RESID 22 (A): H 7.962 7.962 8.011 -0.049 RESID 23 (D): N 114.866 114.866 118.475 -3.609 RESID 23 (D): HA 4.401 4.401 4.549 -0.148 RESID 23 (D): C 177.324 177.324 177.814 -0.490 RESID 23 (D): CA 56.248 56.248 55.781 0.467 RESID 23 (D): CB 42.193 42.193 41.244 0.949 RESID 23 (D): H 7.368 7.368 7.946 -0.578 RESID 24 (R): N 116.868 116.868 117.566 -0.698 RESID 24 (R): HA 3.922 3.922 3.942 -0.020 RESID 24 (R): C 176.266 176.266 175.577 0.689 RESID 24 (R): CA 57.158 57.158 57.094 0.064 RESID 24 (R): CB 31.477 31.477 31.143 0.334 RESID 24 (R): H 7.815 7.815 7.793 0.022 RESID 25 (F): N 116.737 116.737 115.127 1.610 RESID 25 (F): HA 5.084 5.084 4.900 0.184 RESID 25 (F): CA 54.304 54.304 55.504 -1.200 RESID 25 (F): CB 39.026 39.026 39.681 -0.654 RESID 25 (F): H 8.658 8.658 7.736 0.922 RESID 26 (P): HA 4.503 4.503 4.370 0.133 RESID 26 (P): C 177.538 177.538 176.848 0.690 RESID 26 (P): CA 64.394 64.394 64.595 -0.201 RESID 26 (P): CB 31.961 31.961 32.044 -0.083 RESID 27 (N): N 114.596 114.596 117.137 -2.541 RESID 27 (N): HA 4.725 4.725 4.811 -0.086 RESID 27 (N): C 174.678 174.678 174.145 0.533 RESID 27 (N): CA 52.868 52.868 52.753 0.115 RESID 27 (N): CB 38.331 38.331 37.751 0.580 RESID 27 (N): H 8.537 8.537 8.696 -0.159 RESID 28 (R): N 116.946 116.946 119.564 -2.618 RESID 28 (R): HA 4.769 4.769 4.538 0.231 RESID 28 (R): C 174.469 174.469 174.479 -0.010 RESID 28 (R): CA 52.948 52.948 54.350 -1.402 RESID 28 (R): CB 32.941 32.941 33.612 -0.671 RESID 28 (R): H 7.580 7.580 7.297 0.283 RESID 29 (I): N 121.854 121.854 120.466 1.388 RESID 29 (I): HA 4.098 4.098 4.005 0.093 RESID 29 (I): CA 55.558 55.558 57.433 -1.875 RESID 29 (I): CB 38.805 38.805 40.018 -1.213 RESID 29 (I): H 9.262 9.262 8.721 0.541 RESID 30 (P): HA 4.856 4.856 4.794 0.062 RESID 30 (P): C 174.121 174.121 176.076 -1.955 RESID 30 (P): CA 61.705 61.705 61.978 -0.273 RESID 30 (P): CB 30.966 30.966 32.494 -1.528 RESID 31 (V): N 127.197 127.197 121.224 5.973 RESID 31 (V): HA 4.997 4.997 4.656 0.341 RESID 31 (V): C 174.181 174.181 173.100 1.081 RESID 31 (V): CA 60.620 60.620 60.409 0.211 RESID 31 (V): CB 35.645 35.645 35.717 -0.072 RESID 31 (V): H 9.096 9.096 9.080 0.016 RESID 32 (I): N 127.157 127.157 127.601 -0.444 RESID 32 (I): HA 4.917 4.917 4.490 0.427 RESID 32 (I): C 174.991 174.991 174.845 0.146 RESID 32 (I): CA 56.589 56.589 57.986 -1.397 RESID 32 (I): CB 35.908 35.908 37.166 -1.258 RESID 32 (I): H 8.775 8.775 8.244 0.531 RESID 33 (C): N 129.280 129.280 127.749 1.531 RESID 33 (C): HA 5.559 5.559 4.722 0.837 RESID 33 (C): C 173.218 173.218 173.493 -0.275 RESID 33 (C): CA 57.121 57.121 58.295 -1.174 RESID 33 (C): CB 28.880 28.880 29.708 -0.828 RESID 33 (C): H 9.738 9.738 9.361 0.377 RESID 34 (E): N 124.130 124.130 125.619 -1.489 RESID 34 (E): HA 4.977 4.977 4.808 0.169 RESID 34 (E): C 174.190 174.190 174.053 0.137 RESID 34 (E): CA 54.308 54.308 54.544 -0.236 RESID 34 (E): CB 35.281 35.281 32.821 2.460 RESID 34 (E): H 8.531 8.531 8.133 0.398 RESID 35 (K): N 123.562 123.562 122.052 1.510 RESID 35 (K): HA 3.056 3.056 3.898 -0.842 RESID 35 (K): C 177.452 177.452 175.820 1.632 RESID 35 (K): CA 56.374 56.374 53.729 2.645 RESID 35 (K): CB 32.750 32.750 32.684 0.066 RESID 35 (K): H 8.949 8.949 8.623 0.326 RESID 36 (A): N 129.494 129.494 128.890 0.604 RESID 36 (A): HA 4.163 4.163 4.006 0.157 RESID 36 (A): C 178.375 178.375 177.891 0.484 RESID 36 (A): CA 52.702 52.702 53.368 -0.666 RESID 36 (A): CB 18.673 18.673 19.250 -0.577 RESID 36 (A): H 8.561 8.561 7.883 0.678 RESID 37 (E): N 125.115 125.115 122.117 2.998 RESID 37 (E): HA 3.959 3.959 3.980 -0.021 RESID 37 (E): C 177.516 177.516 177.366 0.150 RESID 37 (E): CA 59.302 59.302 58.519 0.783 RESID 37 (E): CB 30.154 30.154 29.628 0.526 RESID 37 (E): H 8.648 8.648 8.809 -0.161 RESID 38 (K): N 115.020 115.020 120.064 -5.044 RESID 38 (K): HA 4.188 4.188 4.053 0.135 RESID 38 (K): C 176.244 176.244 177.025 -0.781 RESID 38 (K): CA 56.564 56.564 57.544 -0.980 RESID 38 (K): CB 31.484 31.484 32.213 -0.729 RESID 38 (K): H 8.494 8.494 8.246 0.248 RESID 39 (S): N 113.091 113.091 113.830 -0.739 RESID 39 (S): HA 4.535 4.535 4.234 0.301 RESID 39 (S): C 174.896 174.896 174.011 0.885 RESID 39 (S): CA 57.985 57.985 59.136 -1.151 RESID 39 (S): CB 65.000 65.000 63.645 1.355 RESID 39 (S): H 7.346 7.346 7.503 -0.157 RESID 40 (D): N 127.375 127.375 121.791 5.584 RESID 40 (D): HA 4.782 4.782 4.810 -0.028 RESID 40 (D): C 175.205 175.205 176.385 -1.180 RESID 40 (D): CA 53.549 53.549 53.408 0.141 RESID 40 (D): CB 39.916 39.916 41.943 -2.027 RESID 40 (D): H 8.744 8.744 8.560 0.184 RESID 41 (I): N 122.943 122.943 118.944 3.999 RESID 41 (I): HA 4.661 4.661 4.481 0.180 RESID 41 (I): CA 59.133 59.133 58.829 0.304 RESID 41 (I): CB 40.534 40.534 38.073 2.461 RESID 41 (I): H 7.649 7.649 7.280 0.369 RESID 42 (P): HA 4.414 4.414 4.616 -0.202 RESID 42 (P): C 175.952 175.952 176.671 -0.719 RESID 42 (P): CA 63.829 63.829 62.471 1.358 RESID 42 (P): CB 32.895 32.895 32.383 0.512 RESID 43 (E): N 120.369 120.369 122.948 -2.579 RESID 43 (E): HA 4.298 4.298 4.182 0.116 RESID 43 (E): C 175.316 175.316 176.289 -0.973 RESID 43 (E): CA 56.400 56.400 57.250 -0.850 RESID 43 (E): CB 31.282 31.282 30.728 0.554 RESID 43 (E): H 8.393 8.393 8.491 -0.098 RESID 44 (I): N 123.670 123.670 120.675 2.995 RESID 44 (I): HA 4.419 4.419 4.319 0.100 RESID 44 (I): C 174.786 174.786 176.315 -1.529 RESID 44 (I): CA 61.027 61.027 60.027 1.000 RESID 44 (I): CB 40.509 40.509 39.486 1.023 RESID 44 (I): H 8.067 8.067 8.164 -0.097 RESID 45 (D): N 123.340 123.340 122.446 0.894 RESID 45 (D): HA 4.412 4.412 4.484 -0.072 RESID 45 (D): C 175.494 175.494 175.548 -0.054 RESID 45 (D): CA 55.467 55.467 56.202 -0.735 RESID 45 (D): CB 40.320 40.320 41.298 -0.978 RESID 45 (D): H 8.468 8.468 8.824 -0.356 RESID 46 (K): N 121.295 121.295 113.971 7.324 RESID 46 (K): HA 4.428 4.428 4.687 -0.259 RESID 46 (K): CA 56.020 56.020 54.260 1.760 RESID 46 (K): CB 34.644 34.644 35.059 -0.415 RESID 46 (K): H 7.319 7.319 7.739 -0.420 RESID 47 (R): N 124.949 124.949 118.477 6.472 RESID 47 (R): HA 5.271 5.271 4.727 0.544 RESID 47 (R): C 173.546 173.546 174.780 -1.234 RESID 47 (R): CA 55.581 55.581 55.239 0.342 RESID 47 (R): CB 32.992 32.992 30.828 2.164 RESID 47 (R): H 8.558 8.558 8.218 0.340 RESID 48 (K): N 122.812 122.812 122.945 -0.133 RESID 48 (K): HA 5.030 5.030 4.064 0.966 RESID 48 (K): C 174.301 174.301 174.067 0.234 RESID 48 (K): CA 55.042 55.042 55.582 -0.540 RESID 48 (K): CB 34.065 34.065 34.108 -0.043 RESID 48 (K): H 7.440 7.440 8.099 -0.659 RESID 49 (Y): N 124.842 124.842 124.626 0.216 RESID 49 (Y): HA 4.721 4.721 4.548 0.173 RESID 49 (Y): C 173.674 173.674 174.060 -0.386 RESID 49 (Y): CA 57.192 57.192 57.255 -0.063 RESID 49 (Y): CB 43.123 43.123 41.983 1.140 RESID 49 (Y): H 9.590 9.590 9.251 0.339 RESID 50 (L): N 124.138 124.138 127.145 -3.007 RESID 50 (L): HA 4.753 4.753 4.760 -0.007 RESID 50 (L): C 176.050 176.050 175.512 0.538 RESID 50 (L): CA 53.158 53.158 53.066 0.092 RESID 50 (L): CB 41.155 41.155 41.847 -0.692 RESID 50 (L): H 8.901 8.901 8.692 0.209 RESID 51 (V): N 123.181 123.181 119.618 3.563 RESID 51 (V): HA 3.948 3.948 4.586 -0.638 RESID 51 (V): CA 59.724 59.724 59.334 0.390 RESID 51 (V): CB 33.605 33.605 31.936 1.669 RESID 51 (V): H 8.513 8.513 7.965 0.548 RESID 52 (P): HA 4.305 4.305 4.380 -0.075 RESID 52 (P): C 176.607 176.607 176.112 0.495 RESID 52 (P): CA 63.950 63.950 62.008 1.942 RESID 52 (P): CB 32.163 32.163 32.410 -0.247 RESID 53 (A): N 123.771 123.771 120.574 3.197 RESID 53 (A): HA 3.720 3.720 4.147 -0.427 RESID 53 (A): C 176.409 176.409 176.913 -0.504 RESID 53 (A): CA 54.742 54.742 52.794 1.948 RESID 53 (A): CB 18.948 18.948 19.323 -0.375 RESID 53 (A): H 7.926 7.926 8.491 -0.565 RESID 54 (D): N 111.152 111.152 117.790 -6.638 RESID 54 (D): HA 4.621 4.621 4.595 0.026 RESID 54 (D): C 175.823 175.823 176.481 -0.658 RESID 54 (D): CA 52.744 52.744 54.603 -1.859 RESID 54 (D): CB 39.861 39.861 41.571 -1.710 RESID 54 (D): H 8.106 8.106 8.054 0.052 RESID 55 (L): N 121.263 121.263 120.961 0.302 RESID 55 (L): HA 4.351 4.351 4.254 0.097 RESID 55 (L): C 177.459 177.459 176.756 0.703 RESID 55 (L): CA 55.472 55.472 55.681 -0.208 RESID 55 (L): CB 43.593 43.593 43.487 0.106 RESID 55 (L): H 7.295 7.295 7.713 -0.418 RESID 56 (T): N 114.222 114.222 114.469 -0.247 RESID 56 (T): HA 5.233 5.233 4.503 0.730 RESID 56 (T): C 176.538 176.538 175.355 1.183 RESID 56 (T): CA 60.318 60.318 60.888 -0.570 RESID 56 (T): CB 71.303 71.303 70.590 0.714 RESID 56 (T): H 8.476 8.476 8.068 0.408 RESID 57 (V): N 122.331 122.331 118.842 3.489 RESID 57 (V): HA 3.738 3.738 4.140 -0.402 RESID 57 (V): C 178.743 178.743 177.730 1.013 RESID 57 (V): CA 66.797 66.797 65.241 1.556 RESID 57 (V): CB 31.801 31.801 32.243 -0.442 RESID 57 (V): H 8.806 8.806 7.911 0.895 RESID 58 (G): N 105.470 105.470 107.403 -1.933 RESID 58 (G): C 176.924 176.924 176.140 0.784 RESID 58 (G): CA 47.317 47.317 47.014 0.303 RESID 58 (G): H 9.381 9.381 7.914 1.467 RESID 59 (Q): N 121.492 121.492 120.021 1.471 RESID 59 (Q): HA 4.166 4.166 4.223 -0.057 RESID 59 (Q): C 178.605 178.605 178.164 0.441 RESID 59 (Q): CA 58.764 58.764 57.934 0.829 RESID 59 (Q): CB 29.129 29.129 28.937 0.192 RESID 59 (Q): H 8.027 8.027 7.750 0.277 RESID 60 (F): N 122.595 122.595 121.212 1.383 RESID 60 (F): HA 4.291 4.291 4.344 -0.053 RESID 60 (F): C 176.690 176.690 176.568 0.122 RESID 60 (F): CA 61.502 61.502 59.981 1.521 RESID 60 (F): CB 39.155 39.155 39.242 -0.087 RESID 60 (F): H 8.522 8.522 7.513 1.009 RESID 61 (V): N 118.720 118.720 119.287 -0.567 RESID 61 (V): HA 3.070 3.070 3.168 -0.098 RESID 61 (V): C 176.872 176.872 177.210 -0.338 RESID 61 (V): CA 67.040 67.040 66.339 0.701 RESID 61 (V): CB 31.119 31.119 31.277 -0.158 RESID 61 (V): H 8.705 8.705 8.478 0.227 RESID 62 (Y): N 118.462 118.462 119.255 -0.793 RESID 62 (Y): HA 3.987 3.987 4.069 -0.082 RESID 62 (Y): C 177.325 177.325 175.914 1.411 RESID 62 (Y): CA 61.685 61.685 61.003 0.682 RESID 62 (Y): CB 37.906 37.906 37.985 -0.079 RESID 62 (Y): H 7.373 7.373 7.585 -0.212 RESID 63 (V): N 119.137 119.137 116.706 2.431 RESID 63 (V): HA 3.342 3.342 3.128 0.214 RESID 63 (V): C 178.326 178.326 177.670 0.656 RESID 63 (V): CA 66.615 66.615 64.827 1.788 RESID 63 (V): CB 31.157 31.157 31.985 -0.828 RESID 63 (V): H 7.376 7.376 7.270 0.106 RESID 64 (I): N 118.858 118.858 118.884 -0.026 RESID 64 (I): HA 3.279 3.279 3.497 -0.218 RESID 64 (I): C 177.653 177.653 178.283 -0.630 RESID 64 (I): CA 63.682 63.682 62.150 1.532 RESID 64 (I): CB 36.150 36.150 35.671 0.479 RESID 64 (I): H 7.366 7.366 7.455 -0.089 RESID 65 (R): N 118.729 118.729 118.280 0.449 RESID 65 (R): HA 3.397 3.397 4.022 -0.625 RESID 65 (R): C 178.284 178.284 177.813 0.471 RESID 65 (R): CA 60.078 60.078 57.727 2.351 RESID 65 (R): CB 30.022 30.022 29.963 0.059 RESID 65 (R): H 8.463 8.463 8.171 0.292 RESID 66 (K): N 116.643 116.643 119.032 -2.389 RESID 66 (K): HA 3.951 3.951 4.147 -0.196 RESID 66 (K): C 178.989 178.989 178.761 0.228 RESID 66 (K): CA 58.347 58.347 58.126 0.221 RESID 66 (K): CB 31.938 31.938 32.462 -0.524 RESID 66 (K): H 7.536 7.536 7.963 -0.427 RESID 67 (R): N 119.051 119.051 119.699 -0.648 RESID 67 (R): HA 4.104 4.104 4.059 0.045 RESID 67 (R): C 178.122 178.122 177.933 0.189 RESID 67 (R): CA 58.182 58.182 58.844 -0.662 RESID 67 (R): CB 30.273 30.273 30.519 -0.246 RESID 67 (R): H 7.783 7.783 8.142 -0.359 RESID 68 (I): N 112.456 112.456 112.185 0.271 RESID 68 (I): HA 4.223 4.223 4.367 -0.144 RESID 68 (I): C 174.568 174.568 174.996 -0.428 RESID 68 (I): CA 61.502 61.502 60.194 1.308 RESID 68 (I): CB 38.643 38.643 38.110 0.533 RESID 68 (I): H 7.675 7.675 7.166 0.509 RESID 69 (M): N 118.509 118.509 114.635 3.874 RESID 69 (M): HA 3.982 3.982 4.014 -0.032 RESID 69 (M): C 175.482 175.482 175.079 0.403 RESID 69 (M): CA 55.811 55.811 56.011 -0.200 RESID 69 (M): CB 29.392 29.392 29.877 -0.485 RESID 69 (M): H 7.805 7.805 7.211 0.594 RESID 70 (L): N 121.952 121.952 121.606 0.346 RESID 70 (L): HA 4.603 4.603 4.270 0.333 RESID 70 (L): CA 52.560 52.560 54.271 -1.711 RESID 70 (L): CB 44.045 44.045 41.932 2.113 RESID 70 (L): H 7.493 7.493 7.530 -0.037 RESID 71 (P): HA 4.678 4.678 4.791 -0.113 RESID 71 (P): CA 62.124 62.124 61.170 0.954 RESID 71 (P): CB 31.307 31.307 31.186 0.121 RESID 72 (P): HA 4.123 4.123 4.380 -0.257 RESID 72 (P): C 177.052 177.052 176.703 0.349 RESID 72 (P): CA 64.924 64.924 64.412 0.512 RESID 72 (P): CB 32.049 32.049 32.056 -0.007 RESID 73 (E): N 115.091 115.091 115.945 -0.854 RESID 73 (E): HA 4.181 4.181 4.331 -0.150 RESID 73 (E): C 176.459 176.459 176.779 -0.320 RESID 73 (E): CA 57.774 57.774 56.361 1.413 RESID 73 (E): CB 28.321 28.321 29.381 -1.060 RESID 73 (E): H 9.065 9.065 8.579 0.486 RESID 74 (K): N 121.755 121.755 119.693 2.062 RESID 74 (K): HA 4.520 4.520 4.499 0.021 RESID 74 (K): C 174.789 174.789 174.588 0.201 RESID 74 (K): CA 54.789 54.789 55.220 -0.431 RESID 74 (K): CB 32.882 32.882 35.060 -2.178 RESID 74 (K): H 7.797 7.797 7.497 0.300 RESID 75 (A): N 127.848 127.848 120.084 7.764 RESID 75 (A): HA 4.072 4.072 4.509 -0.437 RESID 75 (A): C 175.710 175.710 174.997 0.713 RESID 75 (A): CA 52.226 52.226 51.171 1.055 RESID 75 (A): CB 20.956 20.956 21.523 -0.567 RESID 75 (A): H 8.410 8.410 8.279 0.131 RESID 76 (I): N 114.298 114.298 119.199 -4.901 RESID 76 (I): HA 4.593 4.593 4.987 -0.394 RESID 76 (I): C 172.379 172.379 173.422 -1.043 RESID 76 (I): CA 59.699 59.699 61.000 -1.301 RESID 76 (I): CB 41.218 41.218 41.224 -0.006 RESID 76 (I): H 7.193 7.193 7.713 -0.520 RESID 77 (F): N 124.094 124.094 125.616 -1.522 RESID 77 (F): HA 4.556 4.556 4.889 -0.333 RESID 77 (F): C 174.359 174.359 174.627 -0.268 RESID 77 (F): CA 56.596 56.596 56.217 0.379 RESID 77 (F): CB 42.370 42.370 42.677 -0.307 RESID 77 (F): H 8.931 8.931 9.233 -0.302 RESID 78 (I): N 117.724 117.724 122.181 -4.457 RESID 78 (I): HA 5.233 5.233 4.421 0.812 RESID 78 (I): C 173.334 173.334 174.713 -1.379 RESID 78 (I): CA 58.130 58.130 60.329 -2.199 RESID 78 (I): CB 39.360 39.360 37.663 1.697 RESID 78 (I): H 8.025 8.025 8.846 -0.821 RESID 79 (F): N 121.084 121.084 126.991 -5.907 RESID 79 (F): HA 5.365 5.365 4.761 0.604 RESID 79 (F): C 176.270 176.270 173.734 2.536 RESID 79 (F): CA 55.948 55.948 57.113 -1.165 RESID 79 (F): CB 42.763 42.763 41.965 0.798 RESID 79 (F): H 9.210 9.210 9.133 0.077 RESID 80 (V): N 117.974 117.974 123.688 -5.714 RESID 80 (V): HA 4.520 4.520 4.478 0.042 RESID 80 (V): C 175.699 175.699 174.921 0.778 RESID 80 (V): CA 60.484 60.484 60.924 -0.440 RESID 80 (V): CB 34.263 34.263 33.449 0.814 RESID 80 (V): H 8.832 8.832 8.168 0.664 RESID 81 (N): N 127.615 127.615 127.066 0.549 RESID 81 (N): HA 4.339 4.339 4.390 -0.051 RESID 81 (N): C 174.036 174.036 174.660 -0.624 RESID 81 (N): CA 55.231 55.231 54.318 0.913 RESID 81 (N): CB 37.408 37.408 36.877 0.531 RESID 81 (N): H 9.689 9.689 9.291 0.398 RESID 82 (D): N 112.699 112.699 114.425 -1.726 RESID 82 (D): HA 4.135 4.135 4.289 -0.154 RESID 82 (D): C 174.560 174.560 174.916 -0.356 RESID 82 (D): CA 55.638 55.638 55.912 -0.274 RESID 82 (D): CB 39.564 39.564 40.478 -0.914 RESID 82 (D): H 8.772 8.772 8.704 0.068 RESID 83 (T): N 112.567 112.567 115.285 -2.718 RESID 83 (T): HA 4.715 4.715 4.638 0.077 RESID 83 (T): C 172.200 172.200 173.612 -1.412 RESID 83 (T): CA 60.868 60.868 61.466 -0.598 RESID 83 (T): CB 72.206 72.206 70.280 1.926 RESID 83 (T): H 8.080 8.080 7.612 0.468 RESID 84 (L): N 125.810 125.810 130.808 -4.998 RESID 84 (L): HA 5.127 5.127 4.643 0.484 RESID 84 (L): CA 51.927 51.927 52.993 -1.066 RESID 84 (L): CB 42.779 42.779 42.157 0.621 RESID 84 (L): H 8.520 8.520 8.717 -0.197 RESID 85 (P): HA 4.835 4.835 4.745 0.090 RESID 85 (P): CA 60.910 60.910 61.190 -0.280 RESID 85 (P): CB 30.852 30.852 31.378 -0.526 RESID 86 (P): HA 4.577 4.577 4.552 0.025 RESID 86 (P): C 177.830 177.830 177.320 0.510 RESID 86 (P): CA 62.424 62.424 62.313 0.111 RESID 86 (P): CB 31.910 31.910 32.157 -0.247 RESID 87 (T): N 114.642 114.642 109.885 4.757 RESID 87 (T): HA 3.802 3.802 4.172 -0.370 RESID 87 (T): C 175.702 175.702 175.741 -0.039 RESID 87 (T): CA 65.079 65.079 64.765 0.314 RESID 87 (T): CB 68.818 68.818 68.639 0.179 RESID 87 (T): H 8.291 8.291 8.186 0.105 RESID 88 (A): N 119.706 119.706 122.463 -2.757 RESID 88 (A): HA 4.420 4.420 4.350 0.070 RESID 88 (A): C 177.690 177.690 177.819 -0.129 RESID 88 (A): CA 52.118 52.118 51.890 0.228 RESID 88 (A): CB 19.334 19.334 17.663 1.671 RESID 88 (A): H 8.031 8.031 8.223 -0.192 RESID 89 (A): N 120.388 120.388 123.073 -2.685 RESID 89 (A): HA 4.179 4.179 4.303 -0.124 RESID 89 (A): C 176.520 176.520 176.498 0.022 RESID 89 (A): CA 52.454 52.454 51.184 1.270 RESID 89 (A): CB 19.301 19.301 17.491 1.810 RESID 89 (A): H 7.465 7.465 7.303 0.162 RESID 90 (L): N 119.307 119.307 122.514 -3.207 RESID 90 (L): HA 4.490 4.490 3.959 0.531 RESID 90 (L): C 179.555 179.555 178.199 1.356 RESID 90 (L): CA 54.578 54.578 56.018 -1.440 RESID 90 (L): CB 42.689 42.689 41.436 1.253 RESID 90 (L): H 8.458 8.458 8.472 -0.014 RESID 91 (M): N 121.586 121.586 125.138 -3.552 RESID 91 (M): HA 4.231 4.231 3.890 0.341 RESID 91 (M): C 178.860 178.860 178.655 0.205 RESID 91 (M): CA 56.938 56.938 59.402 -2.464 RESID 91 (M): CB 29.372 29.372 31.445 -2.073 RESID 91 (M): H 9.203 9.203 8.522 0.681 RESID 92 (S): N 112.826 112.826 114.763 -1.937 RESID 92 (S): HA 3.978 3.978 4.089 -0.111 RESID 92 (S): C 176.318 176.318 176.004 0.314 RESID 92 (S): CA 60.871 60.871 61.049 -0.178 RESID 92 (S): CB 61.575 61.575 63.060 -1.485 RESID 92 (S): H 8.717 8.717 8.351 0.366 RESID 93 (A): N 126.735 126.735 123.338 3.397 RESID 93 (A): HA 4.357 4.357 4.162 0.195 RESID 93 (A): C 180.789 180.789 179.717 1.072 RESID 93 (A): CA 54.841 54.841 54.577 0.264 RESID 93 (A): CB 18.603 18.603 18.654 -0.051 RESID 93 (A): H 7.058 7.058 8.078 -1.020 RESID 94 (I): N 118.720 118.720 118.523 0.197 RESID 94 (I): HA 4.063 4.063 3.604 0.459 RESID 94 (I): C 178.326 178.326 177.607 0.719 RESID 94 (I): CA 62.755 62.755 64.105 -1.350 RESID 94 (I): CB 36.410 36.410 37.354 -0.944 RESID 94 (I): H 7.872 7.872 8.131 -0.259 RESID 95 (Y): N 120.697 120.697 117.871 2.826 RESID 95 (Y): HA 4.007 4.007 4.242 -0.235 RESID 95 (Y): C 176.022 176.022 175.729 0.293 RESID 95 (Y): CA 62.187 62.187 59.903 2.284 RESID 95 (Y): CB 39.093 39.093 38.576 0.517 RESID 95 (Y): H 8.841 8.841 8.475 0.366 RESID 96 (Q): N 114.982 114.982 117.431 -2.449 RESID 96 (Q): HA 3.778 3.778 4.373 -0.595 RESID 96 (Q): C 177.250 177.250 176.126 1.124 RESID 96 (Q): CA 58.719 58.719 56.457 2.262 RESID 96 (Q): CB 28.286 28.286 29.253 -0.967 RESID 96 (Q): H 7.757 7.757 7.564 0.193 RESID 97 (E): N 114.340 114.340 117.611 -3.271 RESID 97 (E): HA 4.099 4.099 4.334 -0.235 RESID 97 (E): C 178.140 178.140 176.952 1.188 RESID 97 (E): CA 57.886 57.886 56.644 1.242 RESID 97 (E): CB 31.589 31.589 31.363 0.226 RESID 97 (E): H 7.117 7.117 7.802 -0.685 RESID 98 (H): N 113.377 113.377 117.129 -3.752 RESID 98 (H): HA 4.829 4.829 4.817 0.012 RESID 98 (H): C 175.856 175.856 174.197 1.659 RESID 98 (H): CA 56.738 56.738 54.237 2.501 RESID 98 (H): CB 32.930 32.930 30.549 2.381 RESID 98 (H): H 8.247 8.247 8.002 0.245 RESID 99 (K): N 120.905 120.905 118.926 1.979 RESID 99 (K): HA 3.994 3.994 3.894 0.100 RESID 99 (K): C 174.832 174.832 175.765 -0.933 RESID 99 (K): CA 57.693 57.693 56.450 1.243 RESID 99 (K): CB 31.703 31.703 32.538 -0.835 RESID 99 (K): H 8.065 8.065 7.589 0.476 RESID 100 (D): N 124.188 124.188 120.150 4.038 RESID 100 (D): HA 4.765 4.765 4.899 -0.134 RESID 100 (D): C 177.692 177.692 176.315 1.377 RESID 100 (D): CA 54.030 54.030 51.623 2.407 RESID 100 (D): CB 43.429 43.429 43.550 -0.121 RESID 100 (D): H 9.027 9.027 8.043 0.984 RESID 101 (K): N 125.898 125.898 120.013 5.885 RESID 101 (K): HA 4.239 4.239 4.160 0.079 RESID 101 (K): C 178.053 178.053 177.334 0.719 RESID 101 (K): CA 59.482 59.482 59.385 0.097 RESID 101 (K): CB 32.821 32.821 32.649 0.172 RESID 101 (K): H 8.678 8.678 8.832 -0.154 RESID 102 (D): N 119.326 119.326 114.527 4.799 RESID 102 (D): HA 4.127 4.127 4.398 -0.271 RESID 102 (D): C 176.833 176.833 177.228 -0.395 RESID 102 (D): CA 54.666 54.666 54.750 -0.084 RESID 102 (D): CB 39.848 39.848 40.535 -0.687 RESID 102 (D): H 10.276 10.276 8.570 1.706 RESID 103 (G): N 106.059 106.059 107.482 -1.423 RESID 103 (G): C 174.655 174.655 174.870 -0.215 RESID 103 (G): CA 45.319 45.319 45.213 0.106 RESID 103 (G): H 8.173 8.173 7.765 0.408 RESID 104 (F): N 121.781 121.781 122.922 -1.141 RESID 104 (F): HA 4.682 4.682 4.413 0.269 RESID 104 (F): C 174.830 174.830 175.670 -0.840 RESID 104 (F): CA 59.377 59.377 59.162 0.215 RESID 104 (F): CB 39.938 39.938 39.099 0.839 RESID 104 (F): H 9.600 9.600 7.813 1.787 RESID 105 (L): N 119.929 119.929 122.594 -2.665 RESID 105 (L): HA 4.897 4.897 4.478 0.419 RESID 105 (L): C 173.947 173.947 175.945 -1.998 RESID 105 (L): CA 53.463 53.463 54.160 -0.697 RESID 105 (L): CB 45.066 45.066 44.272 0.794 RESID 105 (L): H 8.376 8.376 8.107 0.269 RESID 106 (Y): N 127.637 127.637 118.762 8.875 RESID 106 (Y): HA 4.992 4.992 5.198 -0.206 RESID 106 (Y): C 176.099 176.099 174.992 1.107 RESID 106 (Y): CA 58.893 58.893 57.474 1.419 RESID 106 (Y): CB 38.140 38.140 41.699 -3.559 RESID 106 (Y): H 9.124 9.124 8.655 0.469 RESID 107 (V): N 121.630 121.630 117.795 3.835 RESID 107 (V): HA 5.135 5.135 5.176 -0.041 RESID 107 (V): C 175.722 175.722 174.201 1.521 RESID 107 (V): CA 59.587 59.587 59.351 0.236 RESID 107 (V): CB 34.787 34.787 35.791 -1.004 RESID 107 (V): H 9.560 9.560 9.210 0.350 RESID 108 (T): N 119.845 119.845 114.938 4.907 RESID 108 (T): HA 6.155 6.155 5.106 1.049 RESID 108 (T): C 174.158 174.158 173.720 0.438 RESID 108 (T): CA 59.869 59.869 62.395 -2.526 RESID 108 (T): CB 72.268 72.268 70.317 1.951 RESID 108 (T): H 9.061 9.061 8.162 0.899 RESID 109 (Y): N 119.706 119.706 126.952 -7.246 RESID 109 (Y): HA 6.332 6.332 5.678 0.654 RESID 109 (Y): C 173.366 173.366 173.747 -0.381 RESID 109 (Y): CA 54.655 54.655 55.117 -0.462 RESID 109 (Y): CB 42.250 42.250 39.319 2.931 RESID 109 (Y): H 8.461 8.461 9.391 -0.930 RESID 110 (S): N 112.907 112.907 119.628 -6.721 RESID 110 (S): HA 4.745 4.745 4.984 -0.239 RESID 110 (S): C 173.692 173.692 174.859 -1.167 RESID 110 (S): CA 56.044 56.044 55.167 0.877 RESID 110 (S): CB 66.177 66.177 65.838 0.339 RESID 110 (S): H 9.089 9.089 8.883 0.206 RESID 111 (G): N 111.054 111.054 109.270 1.784 RESID 111 (G): C 173.331 173.331 173.784 -0.453 RESID 111 (G): CA 45.341 45.341 45.335 0.006 RESID 111 (G): H 8.443 8.443 8.550 -0.107 RESID 112 (E): N 118.801 118.801 117.864 0.937 RESID 112 (E): HA 4.660 4.660 4.605 0.055 RESID 112 (E): C 174.538 174.538 174.395 0.143 RESID 112 (E): CA 55.642 55.642 54.745 0.897 RESID 112 (E): CB 32.930 32.930 31.691 1.239 RESID 112 (E): H 8.413 8.413 7.315 1.098 RESID 113 (N): N 118.152 118.152 117.523 0.629 RESID 113 (N): HA 4.187 4.187 5.036 -0.849 RESID 113 (N): C 175.011 175.011 174.720 0.291 RESID 113 (N): CA 51.910 51.910 51.398 0.512 RESID 113 (N): CB 36.865 36.865 38.322 -1.457 RESID 113 (N): H 8.207 8.207 8.686 -0.479 RESID 114 (T): N 112.887 112.887 116.304 -3.417 RESID 114 (T): HA 4.190 4.190 4.572 -0.382 RESID 114 (T): C 173.575 173.575 173.594 -0.019 RESID 114 (T): CA 61.149 61.149 61.529 -0.380 RESID 114 (T): CB 69.859 69.859 69.436 0.423 RESID 114 (T): H 7.411 7.411 8.265 -0.854 RESID 115 (F): N 121.474 121.474 117.420 4.054 RESID 115 (F): HA 4.451 4.451 4.805 -0.354 RESID 115 (F): C 175.078 175.078 175.017 0.061 RESID 115 (F): CA 57.681 57.681 55.722 1.959 RESID 115 (F): CB 39.569 39.569 38.965 0.604 RESID 115 (F): H 8.021 8.021 7.631 0.390 N HA C CA CB H RESID 2 (K): 4.194 -0.220 0.220 0.088 -1.195 -0.195 RESID 3 (S): 5.250 -0.147 1.956 0.885 -2.167 0.540 RESID 4 (T): 12.252 0.064 -1.046 -1.299 0.763 1.489 RESID 5 (F): 1.514 -0.184 1.937 2.973 1.846 0.328 RESID 6 (K): -0.416 0.044 0.773 4.027 1.022 0.424 RESID 7 (S): -2.232 -0.114 0.645 1.100 0.837 -0.031 RESID 8 (E): 0.523 -0.361 -0.494 0.459 1.020 0.088 RESID 9 (Y): -2.003 0.093 ----- 0.073 3.171 -0.108 RESID 10 (P): ----- 0.104 0.160 0.480 0.304 ----- RESID 11 (F): 3.955 -0.381 -0.829 0.832 0.609 0.654 RESID 12 (E): -1.723 -0.170 0.426 0.588 -0.285 0.541 RESID 13 (K): -0.679 0.009 0.142 -0.104 -0.128 -0.524 RESID 14 (R): 1.913 -0.650 -1.818 2.239 2.537 -0.488 RESID 15 (K): -0.713 0.029 0.301 -0.817 0.359 0.239 RESID 16 (A): -3.102 -0.122 1.415 0.691 -0.084 -0.231 RESID 17 (E): -0.206 0.482 0.251 -0.293 -0.960 -0.144 RESID 18 (S): 2.671 -0.165 1.682 1.580 -2.181 1.290 RESID 19 (E): 3.420 -0.134 1.049 1.418 -0.437 0.383 RESID 20 (R): 4.835 -0.249 1.071 1.436 0.002 0.182 RESID 21 (I): -0.890 -0.302 -0.525 0.722 0.416 -0.284 RESID 22 (A): 0.660 -0.165 0.900 0.218 -0.440 -0.049 RESID 23 (D): -3.609 -0.148 -0.490 0.467 0.949 -0.578 RESID 24 (R): -0.698 -0.020 0.689 0.064 0.334 0.022 RESID 25 (F): 1.610 0.184 ----- -1.200 -0.654 0.922 RESID 26 (P): ----- 0.133 0.690 -0.201 -0.083 ----- RESID 27 (N): -2.541 -0.086 0.533 0.115 0.580 -0.159 RESID 28 (R): -2.618 0.231 -0.010 -1.402 -0.671 0.283 RESID 29 (I): 1.388 0.093 ----- -1.875 -1.213 0.541 RESID 30 (P): ----- 0.062 -1.955 -0.273 -1.528 ----- RESID 31 (V): 5.973 0.341 1.081 0.211 -0.072 0.016 RESID 32 (I): -0.444 0.427 0.146 -1.397 -1.258 0.531 RESID 33 (C): 1.531 0.837 -0.275 -1.174 -0.828 0.377 RESID 34 (E): -1.489 0.169 0.137 -0.236 2.460 0.398 RESID 35 (K): 1.510 -0.842 1.632 2.645 0.066 0.326 RESID 36 (A): 0.604 0.157 0.484 -0.666 -0.577 0.678 RESID 37 (E): 2.998 -0.021 0.150 0.783 0.526 -0.161 RESID 38 (K): -5.044 0.135 -0.781 -0.980 -0.729 0.248 RESID 39 (S): -0.739 0.301 0.885 -1.151 1.355 -0.157 RESID 40 (D): 5.584 -0.028 -1.180 0.141 -2.027 0.184 RESID 41 (I): 3.999 0.180 ----- 0.304 2.461 0.369 RESID 42 (P): ----- -0.202 -0.719 1.358 0.512 ----- RESID 43 (E): -2.579 0.116 -0.973 -0.850 0.554 -0.098 RESID 44 (I): 2.995 0.100 -1.529 1.000 1.023 -0.097 RESID 45 (D): 0.894 -0.072 -0.054 -0.735 -0.978 -0.356 RESID 46 (K): 7.324 -0.259 ----- 1.760 -0.415 -0.420 RESID 47 (R): 6.472 0.544 -1.234 0.342 2.164 0.340 RESID 48 (K): -0.133 0.966 0.234 -0.540 -0.043 -0.659 RESID 49 (Y): 0.216 0.173 -0.386 -0.063 1.140 0.339 RESID 50 (L): -3.007 -0.007 0.538 0.092 -0.692 0.209 RESID 51 (V): 3.563 -0.638 ----- 0.390 1.669 0.548 RESID 52 (P): ----- -0.075 0.495 1.942 -0.247 ----- RESID 53 (A): 3.197 -0.427 -0.504 1.948 -0.375 -0.565 RESID 54 (D): -6.638 0.026 -0.658 -1.859 -1.710 0.052 RESID 55 (L): 0.302 0.097 0.703 -0.208 0.106 -0.418 RESID 56 (T): -0.247 0.730 1.183 -0.570 0.714 0.408 RESID 57 (V): 3.489 -0.402 1.013 1.556 -0.442 0.895 RESID 58 (G): -1.933 ----- 0.784 0.303 ----- 1.467 RESID 59 (Q): 1.471 -0.057 0.441 0.829 0.192 0.277 RESID 60 (F): 1.383 -0.053 0.122 1.521 -0.087 1.009 RESID 61 (V): -0.567 -0.098 -0.338 0.701 -0.158 0.227 RESID 62 (Y): -0.793 -0.082 1.411 0.682 -0.079 -0.212 RESID 63 (V): 2.431 0.214 0.656 1.788 -0.828 0.106 RESID 64 (I): -0.026 -0.218 -0.630 1.532 0.479 -0.089 RESID 65 (R): 0.449 -0.625 0.471 2.351 0.059 0.292 RESID 66 (K): -2.389 -0.196 0.228 0.221 -0.524 -0.427 RESID 67 (R): -0.648 0.045 0.189 -0.662 -0.246 -0.359 RESID 68 (I): 0.271 -0.144 -0.428 1.308 0.533 0.509 RESID 69 (M): 3.874 -0.032 0.403 -0.200 -0.485 0.594 RESID 70 (L): 0.346 0.333 ----- -1.711 2.113 -0.037 RESID 71 (P): ----- -0.113 ----- 0.954 0.121 ----- RESID 72 (P): ----- -0.257 0.349 0.512 -0.007 ----- RESID 73 (E): -0.854 -0.150 -0.320 1.413 -1.060 0.486 RESID 74 (K): 2.062 0.021 0.201 -0.431 -2.178 0.300 RESID 75 (A): 7.764 -0.437 0.713 1.055 -0.567 0.131 RESID 76 (I): -4.901 -0.394 -1.043 -1.301 -0.006 -0.520 RESID 77 (F): -1.522 -0.333 -0.268 0.379 -0.307 -0.302 RESID 78 (I): -4.457 0.812 -1.379 -2.199 1.697 -0.821 RESID 79 (F): -5.907 0.604 2.536 -1.165 0.798 0.077 RESID 80 (V): -5.714 0.042 0.778 -0.440 0.814 0.664 RESID 81 (N): 0.549 -0.051 -0.624 0.913 0.531 0.398 RESID 82 (D): -1.726 -0.154 -0.356 -0.274 -0.914 0.068 RESID 83 (T): -2.718 0.077 -1.412 -0.598 1.926 0.468 RESID 84 (L): -4.998 0.484 ----- -1.066 0.621 -0.197 RESID 85 (P): ----- 0.090 ----- -0.280 -0.526 ----- RESID 86 (P): ----- 0.025 0.510 0.111 -0.247 ----- RESID 87 (T): 4.757 -0.370 -0.039 0.314 0.179 0.105 RESID 88 (A): -2.757 0.070 -0.129 0.228 1.671 -0.192 RESID 89 (A): -2.685 -0.124 0.022 1.270 1.810 0.162 RESID 90 (L): -3.207 0.531 1.356 -1.440 1.253 -0.014 RESID 91 (M): -3.552 0.341 0.205 -2.464 -2.073 0.681 RESID 92 (S): -1.937 -0.111 0.314 -0.178 -1.485 0.366 RESID 93 (A): 3.397 0.195 1.072 0.264 -0.051 -1.020 RESID 94 (I): 0.197 0.459 0.719 -1.350 -0.944 -0.259 RESID 95 (Y): 2.826 -0.235 0.293 2.284 0.517 0.366 RESID 96 (Q): -2.449 -0.595 1.124 2.262 -0.967 0.193 RESID 97 (E): -3.271 -0.235 1.188 1.242 0.226 -0.685 RESID 98 (H): -3.752 0.012 1.659 2.501 2.381 0.245 RESID 99 (K): 1.979 0.100 -0.933 1.243 -0.835 0.476 RESID 100 (D): 4.038 -0.134 1.377 2.407 -0.121 0.984 RESID 101 (K): 5.885 0.079 0.719 0.097 0.172 -0.154 RESID 102 (D): 4.799 -0.271 -0.395 -0.084 -0.687 1.706 RESID 103 (G): -1.423 ----- -0.215 0.106 ----- 0.408 RESID 104 (F): -1.141 0.269 -0.840 0.215 0.839 1.787 RESID 105 (L): -2.665 0.419 -1.998 -0.697 0.794 0.269 RESID 106 (Y): 8.875 -0.206 1.107 1.419 -3.559 0.469 RESID 107 (V): 3.835 -0.041 1.521 0.236 -1.004 0.350 RESID 108 (T): 4.907 1.049 0.438 -2.526 1.951 0.899 RESID 109 (Y): -7.246 0.654 -0.381 -0.462 2.931 -0.930 RESID 110 (S): -6.721 -0.239 -1.167 0.877 0.339 0.206 RESID 111 (G): 1.784 ----- -0.453 0.006 ----- -0.107 RESID 112 (E): 0.937 0.055 0.143 0.897 1.239 1.098 RESID 113 (N): 0.629 -0.849 0.291 0.512 -1.457 -0.479 RESID 114 (T): -3.417 -0.382 -0.019 -0.380 0.423 -0.854 RESID 115 (F): 4.054 -0.354 0.061 1.959 0.604 0.390 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 106 Average Difference: -0.409 +/- 3.557 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 118 Average Difference: -0.008 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 105 Average Difference: -0.167 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 115 Average Difference: -0.285 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 112 Average Difference: -0.114 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 106 Average Difference: -0.180 +/- 0.532 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 119.608 2.802 RESID 1 (M): HA 4.455 4.455 5.003 -0.548 RESID 1 (M): C 175.655 175.655 174.412 1.243 RESID 1 (M): CA 55.438 55.438 54.411 1.027 RESID 1 (M): CB 33.126 33.126 36.891 -3.765 RESID 1 (M): H 8.425 8.425 8.877 -0.452 RESID 2 (K): N 123.656 123.656 118.563 5.093 RESID 2 (K): HA 4.326 4.326 4.951 -0.625 RESID 2 (K): C 176.266 176.266 176.224 0.042 RESID 2 (K): CA 56.348 56.348 55.847 0.501 RESID 2 (K): CB 33.219 33.219 33.703 -0.484 RESID 2 (K): H 8.512 8.512 8.429 0.083 RESID 3 (S): N 118.350 118.350 115.063 3.287 RESID 3 (S): HA 4.631 4.631 4.724 -0.093 RESID 3 (S): C 175.421 175.421 174.308 1.113 RESID 3 (S): CA 57.629 57.629 57.047 0.582 RESID 3 (S): CB 64.079 64.079 64.875 -0.796 RESID 3 (S): H 8.426 8.426 8.090 0.336 RESID 4 (T): N 127.775 127.775 114.510 13.265 RESID 4 (T): HA 4.482 4.482 4.409 0.073 RESID 4 (T): C 174.680 174.680 175.689 -1.009 RESID 4 (T): CA 62.001 62.001 63.159 -1.158 RESID 4 (T): CB 70.137 70.137 69.445 0.692 RESID 4 (T): H 9.971 9.971 8.569 1.402 RESID 5 (F): N 123.021 123.021 123.563 -0.542 RESID 5 (F): HA 4.125 4.125 4.320 -0.195 RESID 5 (F): C 177.064 177.064 175.497 1.567 RESID 5 (F): CA 63.041 63.041 60.823 2.218 RESID 5 (F): CB 40.828 40.828 39.147 1.681 RESID 5 (F): H 8.863 8.863 8.747 0.116 RESID 6 (K): N 114.006 114.006 114.181 -0.175 RESID 6 (K): HA 3.916 3.916 3.831 0.085 RESID 6 (K): C 177.535 177.535 175.996 1.539 RESID 6 (K): CA 60.026 60.026 55.871 4.155 RESID 6 (K): CB 33.611 33.611 31.914 1.697 RESID 6 (K): H 8.661 8.661 8.308 0.353 RESID 7 (S): N 111.149 111.149 113.136 -1.987 RESID 7 (S): HA 4.275 4.275 4.478 -0.203 RESID 7 (S): C 175.689 175.689 175.076 0.613 RESID 7 (S): CA 60.007 60.007 58.642 1.365 RESID 7 (S): CB 63.759 63.759 63.599 0.160 RESID 7 (S): H 7.552 7.552 7.768 -0.216 RESID 8 (E): N 122.296 122.296 121.127 1.169 RESID 8 (E): HA 3.818 3.818 4.277 -0.459 RESID 8 (E): C 176.068 176.068 176.202 -0.134 RESID 8 (E): CA 58.137 58.137 57.492 0.645 RESID 8 (E): CB 30.965 30.965 30.966 -0.001 RESID 8 (E): H 7.924 7.924 7.889 0.035 RESID 9 (Y): N 115.131 115.131 116.774 -1.643 RESID 9 (Y): HA 5.066 5.066 5.007 0.059 RESID 9 (Y): CA 53.958 53.958 53.674 0.284 RESID 9 (Y): CB 41.055 41.055 37.181 3.874 RESID 9 (Y): H 7.052 7.052 7.077 -0.025 RESID 10 (P): HA 4.708 4.708 4.611 0.097 RESID 10 (P): C 177.384 177.384 177.419 -0.035 RESID 10 (P): CA 62.279 62.279 61.828 0.451 RESID 10 (P): CB 33.087 33.087 32.791 0.296 RESID 11 (F): N 125.307 125.307 122.134 3.173 RESID 11 (F): HA 3.883 3.883 4.155 -0.272 RESID 11 (F): C 176.157 176.157 177.163 -1.006 RESID 11 (F): CA 63.156 63.156 62.272 0.884 RESID 11 (F): CB 39.935 39.935 39.210 0.725 RESID 11 (F): H 9.385 9.385 8.679 0.706 RESID 12 (E): N 115.356 115.356 117.962 -2.606 RESID 12 (E): HA 3.857 3.857 3.760 0.097 RESID 12 (E): C 179.598 179.598 178.867 0.731 RESID 12 (E): CA 60.317 60.317 59.826 0.491 RESID 12 (E): CB 28.642 28.642 28.915 -0.273 RESID 12 (E): H 9.800 9.800 9.216 0.584 RESID 13 (K): N 118.194 118.194 118.927 -0.733 RESID 13 (K): HA 4.246 4.246 4.098 0.148 RESID 13 (K): C 178.804 178.804 178.676 0.128 RESID 13 (K): CA 58.143 58.143 58.435 -0.292 RESID 13 (K): CB 32.770 32.770 32.388 0.382 RESID 13 (K): H 7.160 7.160 7.473 -0.313 RESID 14 (R): N 120.949 120.949 119.720 1.229 RESID 14 (R): HA 3.892 3.892 4.082 -0.190 RESID 14 (R): C 176.858 176.858 178.416 -1.558 RESID 14 (R): CA 61.520 61.520 58.938 2.582 RESID 14 (R): CB 32.840 32.840 30.071 2.769 RESID 14 (R): H 7.686 7.686 7.858 -0.172 RESID 15 (K): N 119.224 119.224 118.854 0.370 RESID 15 (K): HA 4.449 4.449 4.028 0.421 RESID 15 (K): C 177.796 177.796 178.754 -0.958 RESID 15 (K): CA 57.366 57.366 59.362 -1.996 RESID 15 (K): CB 32.529 32.529 31.278 1.251 RESID 15 (K): H 8.667 8.667 8.053 0.614 RESID 16 (A): N 117.777 117.777 121.186 -3.409 RESID 16 (A): HA 4.164 4.164 4.045 0.119 RESID 16 (A): C 180.641 180.641 179.816 0.825 RESID 16 (A): CA 54.627 54.627 54.889 -0.262 RESID 16 (A): CB 18.114 18.114 17.888 0.226 RESID 16 (A): H 7.305 7.305 7.601 -0.296 RESID 17 (E): N 119.934 119.934 118.988 0.946 RESID 17 (E): HA 4.695 4.695 4.149 0.546 RESID 17 (E): C 178.339 178.339 179.025 -0.686 RESID 17 (E): CA 58.173 58.173 58.877 -0.704 RESID 17 (E): CB 28.765 28.765 29.398 -0.633 RESID 17 (E): H 7.849 7.849 8.417 -0.568 RESID 18 (S): N 117.685 117.685 114.971 2.714 RESID 18 (S): HA 3.542 3.542 4.168 -0.626 RESID 18 (S): C 178.206 178.206 177.106 1.100 RESID 18 (S): CA 62.108 62.108 61.162 0.946 RESID 18 (S): CB 59.839 59.839 62.878 -3.039 RESID 18 (S): H 8.785 8.785 8.242 0.543 RESID 19 (E): N 124.346 124.346 121.212 3.134 RESID 19 (E): HA 3.988 3.988 4.224 -0.236 RESID 19 (E): C 178.788 178.788 177.487 1.301 RESID 19 (E): CA 59.701 59.701 58.628 1.073 RESID 19 (E): CB 29.318 29.318 29.706 -0.388 RESID 19 (E): H 8.052 8.052 8.207 -0.155 RESID 20 (R): N 122.089 122.089 117.247 4.842 RESID 20 (R): HA 4.093 4.093 4.393 -0.300 RESID 20 (R): C 179.458 179.458 178.665 0.793 RESID 20 (R): CA 59.500 59.500 57.646 1.854 RESID 20 (R): CB 30.412 30.412 30.901 -0.489 RESID 20 (R): H 7.958 7.958 7.532 0.426 RESID 21 (I): N 119.893 119.893 121.543 -1.650 RESID 21 (I): HA 3.623 3.623 3.745 -0.122 RESID 21 (I): C 176.842 176.842 176.821 0.021 RESID 21 (I): CA 65.145 65.145 64.407 0.737 RESID 21 (I): CB 38.195 38.195 37.755 0.440 RESID 21 (I): H 8.277 8.277 8.590 -0.313 RESID 22 (A): N 121.816 121.816 121.335 0.481 RESID 22 (A): HA 4.071 4.071 4.095 -0.024 RESID 22 (A): C 179.199 179.199 177.774 1.425 RESID 22 (A): CA 54.519 54.519 54.185 0.334 RESID 22 (A): CB 18.001 18.001 18.575 -0.574 RESID 22 (A): H 7.962 7.962 7.817 0.145 RESID 23 (D): N 114.866 114.866 116.012 -1.146 RESID 23 (D): HA 4.401 4.401 4.559 -0.158 RESID 23 (D): C 177.324 177.324 177.360 -0.036 RESID 23 (D): CA 56.248 56.248 54.518 1.730 RESID 23 (D): CB 42.193 42.193 41.739 0.455 RESID 23 (D): H 7.368 7.368 7.741 -0.373 RESID 24 (R): N 116.868 116.868 118.675 -1.807 RESID 24 (R): HA 3.922 3.922 4.074 -0.152 RESID 24 (R): C 176.266 176.266 176.724 -0.458 RESID 24 (R): CA 57.158 57.158 56.681 0.477 RESID 24 (R): CB 31.477 31.477 31.325 0.152 RESID 24 (R): H 7.815 7.815 7.324 0.491 RESID 25 (F): N 116.737 116.737 117.381 -0.644 RESID 25 (F): HA 5.084 5.084 4.978 0.106 RESID 25 (F): CA 54.304 54.304 54.889 -0.585 RESID 25 (F): CB 39.026 39.026 38.901 0.125 RESID 25 (F): H 8.658 8.658 7.951 0.707 RESID 26 (P): HA 4.503 4.503 4.361 0.142 RESID 26 (P): C 177.538 177.538 176.975 0.563 RESID 26 (P): CA 64.394 64.394 64.247 0.147 RESID 26 (P): CB 31.961 31.961 32.094 -0.133 RESID 27 (N): N 114.596 114.596 117.055 -2.459 RESID 27 (N): HA 4.725 4.725 4.800 -0.075 RESID 27 (N): C 174.678 174.678 174.093 0.585 RESID 27 (N): CA 52.868 52.868 52.844 0.024 RESID 27 (N): CB 38.331 38.331 37.835 0.496 RESID 27 (N): H 8.537 8.537 8.746 -0.209 RESID 28 (R): N 116.946 116.946 119.284 -2.338 RESID 28 (R): HA 4.769 4.769 4.889 -0.120 RESID 28 (R): C 174.469 174.469 175.069 -0.600 RESID 28 (R): CA 52.948 52.948 54.330 -1.382 RESID 28 (R): CB 32.941 32.941 33.849 -0.908 RESID 28 (R): H 7.580 7.580 7.190 0.390 RESID 29 (I): N 121.854 121.854 120.490 1.364 RESID 29 (I): HA 4.098 4.098 4.004 0.094 RESID 29 (I): CA 55.558 55.558 57.432 -1.875 RESID 29 (I): CB 38.805 38.805 39.668 -0.863 RESID 29 (I): H 9.262 9.262 8.611 0.651 RESID 30 (P): HA 4.856 4.856 4.758 0.098 RESID 30 (P): C 174.121 174.121 176.544 -2.423 RESID 30 (P): CA 61.705 61.705 62.347 -0.642 RESID 30 (P): CB 30.966 30.966 30.906 0.060 RESID 31 (V): N 127.197 127.197 119.140 8.057 RESID 31 (V): HA 4.997 4.997 5.039 -0.042 RESID 31 (V): C 174.181 174.181 174.222 -0.041 RESID 31 (V): CA 60.620 60.620 58.684 1.936 RESID 31 (V): CB 35.645 35.645 36.275 -0.630 RESID 31 (V): H 9.096 9.096 9.038 0.058 RESID 32 (I): N 127.157 127.157 120.008 7.149 RESID 32 (I): HA 4.917 4.917 4.644 0.273 RESID 32 (I): C 174.991 174.991 175.178 -0.187 RESID 32 (I): CA 56.589 56.589 59.665 -3.076 RESID 32 (I): CB 35.908 35.908 38.825 -2.917 RESID 32 (I): H 8.775 8.775 8.218 0.557 RESID 33 (C): N 129.280 129.280 128.025 1.255 RESID 33 (C): HA 5.559 5.559 4.612 0.947 RESID 33 (C): C 173.218 173.218 173.633 -0.415 RESID 33 (C): CA 57.121 57.121 58.862 -1.741 RESID 33 (C): CB 28.880 28.880 28.180 0.700 RESID 33 (C): H 9.738 9.738 9.243 0.495 RESID 34 (E): N 124.130 124.130 126.795 -2.665 RESID 34 (E): HA 4.977 4.977 4.778 0.199 RESID 34 (E): C 174.190 174.190 173.971 0.219 RESID 34 (E): CA 54.308 54.308 54.733 -0.425 RESID 34 (E): CB 35.281 35.281 33.848 1.433 RESID 34 (E): H 8.531 8.531 8.419 0.112 RESID 35 (K): N 123.562 123.562 125.175 -1.613 RESID 35 (K): HA 3.056 3.056 4.088 -1.032 RESID 35 (K): C 177.452 177.452 176.126 1.326 RESID 35 (K): CA 56.374 56.374 55.097 1.277 RESID 35 (K): CB 32.750 32.750 32.428 0.322 RESID 35 (K): H 8.949 8.949 8.552 0.397 RESID 36 (A): N 129.494 129.494 129.809 -0.315 RESID 36 (A): HA 4.163 4.163 4.212 -0.049 RESID 36 (A): C 178.375 178.375 176.890 1.485 RESID 36 (A): CA 52.702 52.702 52.886 -0.184 RESID 36 (A): CB 18.673 18.673 19.799 -1.126 RESID 36 (A): H 8.561 8.561 7.625 0.936 RESID 37 (E): N 125.115 125.115 119.138 5.977 RESID 37 (E): HA 3.959 3.959 4.071 -0.112 RESID 37 (E): C 177.516 177.516 178.139 -0.623 RESID 37 (E): CA 59.302 59.302 57.909 1.393 RESID 37 (E): CB 30.154 30.154 29.813 0.341 RESID 37 (E): H 8.648 8.648 8.710 -0.062 RESID 38 (K): N 115.020 115.020 120.733 -5.713 RESID 38 (K): HA 4.188 4.188 4.033 0.155 RESID 38 (K): C 176.244 176.244 177.293 -1.049 RESID 38 (K): CA 56.564 56.564 58.003 -1.439 RESID 38 (K): CB 31.484 31.484 31.724 -0.240 RESID 38 (K): H 8.494 8.494 8.265 0.229 RESID 39 (S): N 113.091 113.091 114.177 -1.086 RESID 39 (S): HA 4.535 4.535 4.226 0.309 RESID 39 (S): C 174.896 174.896 174.774 0.122 RESID 39 (S): CA 57.985 57.985 58.522 -0.537 RESID 39 (S): CB 65.000 65.000 64.016 0.984 RESID 39 (S): H 7.346 7.346 8.052 -0.706 RESID 40 (D): N 127.375 127.375 123.117 4.258 RESID 40 (D): HA 4.782 4.782 4.850 -0.068 RESID 40 (D): C 175.205 175.205 176.055 -0.850 RESID 40 (D): CA 53.549 53.549 53.299 0.250 RESID 40 (D): CB 39.916 39.916 41.185 -1.269 RESID 40 (D): H 8.744 8.744 8.601 0.143 RESID 41 (I): N 122.943 122.943 118.188 4.755 RESID 41 (I): HA 4.661 4.661 4.769 -0.108 RESID 41 (I): CA 59.133 59.133 58.413 0.720 RESID 41 (I): CB 40.534 40.534 39.137 1.397 RESID 41 (I): H 7.649 7.649 7.975 -0.326 RESID 42 (P): HA 4.414 4.414 4.468 -0.054 RESID 42 (P): C 175.952 175.952 176.207 -0.255 RESID 42 (P): CA 63.829 63.829 62.490 1.339 RESID 42 (P): CB 32.895 32.895 31.706 1.189 RESID 43 (E): N 120.369 120.369 124.495 -4.126 RESID 43 (E): HA 4.298 4.298 4.114 0.184 RESID 43 (E): C 175.316 175.316 176.058 -0.742 RESID 43 (E): CA 56.400 56.400 57.104 -0.704 RESID 43 (E): CB 31.282 31.282 30.546 0.736 RESID 43 (E): H 8.393 8.393 8.471 -0.078 RESID 44 (I): N 123.670 123.670 122.857 0.813 RESID 44 (I): HA 4.419 4.419 4.321 0.098 RESID 44 (I): C 174.786 174.786 176.421 -1.635 RESID 44 (I): CA 61.027 61.027 60.515 0.512 RESID 44 (I): CB 40.509 40.509 40.224 0.285 RESID 44 (I): H 8.067 8.067 8.489 -0.422 RESID 45 (D): N 123.340 123.340 122.256 1.084 RESID 45 (D): HA 4.412 4.412 4.409 0.003 RESID 45 (D): C 175.494 175.494 175.958 -0.464 RESID 45 (D): CA 55.467 55.467 57.228 -1.761 RESID 45 (D): CB 40.320 40.320 41.282 -0.962 RESID 45 (D): H 8.468 8.468 8.972 -0.504 RESID 46 (K): N 121.295 121.295 113.359 7.936 RESID 46 (K): HA 4.428 4.428 4.797 -0.369 RESID 46 (K): CA 56.020 56.020 54.399 1.621 RESID 46 (K): CB 34.644 34.644 35.313 -0.669 RESID 46 (K): H 7.319 7.319 7.665 -0.346 RESID 47 (R): N 124.949 124.949 119.865 5.084 RESID 47 (R): HA 5.271 5.271 5.042 0.229 RESID 47 (R): C 173.546 173.546 175.470 -1.924 RESID 47 (R): CA 55.581 55.581 55.354 0.227 RESID 47 (R): CB 32.992 32.992 30.610 2.382 RESID 47 (R): H 8.558 8.558 8.395 0.163 RESID 48 (K): N 122.812 122.812 124.169 -1.357 RESID 48 (K): HA 5.030 5.030 4.420 0.610 RESID 48 (K): C 174.301 174.301 174.081 0.220 RESID 48 (K): CA 55.042 55.042 56.129 -1.087 RESID 48 (K): CB 34.065 34.065 33.582 0.483 RESID 48 (K): H 7.440 7.440 8.266 -0.826 RESID 49 (Y): N 124.842 124.842 125.132 -0.290 RESID 49 (Y): HA 4.721 4.721 4.767 -0.046 RESID 49 (Y): C 173.674 173.674 174.250 -0.576 RESID 49 (Y): CA 57.192 57.192 57.049 0.143 RESID 49 (Y): CB 43.123 43.123 42.890 0.233 RESID 49 (Y): H 9.590 9.590 9.194 0.396 RESID 50 (L): N 124.138 124.138 124.810 -0.672 RESID 50 (L): HA 4.753 4.753 4.812 -0.059 RESID 50 (L): C 176.050 176.050 175.158 0.892 RESID 50 (L): CA 53.158 53.158 53.668 -0.510 RESID 50 (L): CB 41.155 41.155 42.678 -1.523 RESID 50 (L): H 8.901 8.901 8.722 0.179 RESID 51 (V): N 123.181 123.181 119.848 3.333 RESID 51 (V): HA 3.948 3.948 4.682 -0.734 RESID 51 (V): CA 59.724 59.724 58.992 0.732 RESID 51 (V): CB 33.605 33.605 32.181 1.424 RESID 51 (V): H 8.513 8.513 8.009 0.504 RESID 52 (P): HA 4.305 4.305 4.357 -0.052 RESID 52 (P): C 176.607 176.607 175.953 0.654 RESID 52 (P): CA 63.950 63.950 61.977 1.973 RESID 52 (P): CB 32.163 32.163 32.426 -0.263 RESID 53 (A): N 123.771 123.771 119.828 3.943 RESID 53 (A): HA 3.720 3.720 4.192 -0.472 RESID 53 (A): C 176.409 176.409 176.798 -0.389 RESID 53 (A): CA 54.742 54.742 52.635 2.107 RESID 53 (A): CB 18.948 18.948 19.315 -0.367 RESID 53 (A): H 7.926 7.926 8.403 -0.477 RESID 54 (D): N 111.152 111.152 118.052 -6.900 RESID 54 (D): HA 4.621 4.621 4.584 0.037 RESID 54 (D): C 175.823 175.823 176.449 -0.626 RESID 54 (D): CA 52.744 52.744 54.664 -1.920 RESID 54 (D): CB 39.861 39.861 41.452 -1.591 RESID 54 (D): H 8.106 8.106 8.043 0.063 RESID 55 (L): N 121.263 121.263 122.629 -1.366 RESID 55 (L): HA 4.351 4.351 4.321 0.030 RESID 55 (L): C 177.459 177.459 176.487 0.972 RESID 55 (L): CA 55.472 55.472 55.486 -0.014 RESID 55 (L): CB 43.593 43.593 43.220 0.373 RESID 55 (L): H 7.295 7.295 7.767 -0.472 RESID 56 (T): N 114.222 114.222 115.879 -1.657 RESID 56 (T): HA 5.233 5.233 4.622 0.611 RESID 56 (T): C 176.538 176.538 175.692 0.846 RESID 56 (T): CA 60.318 60.318 60.868 -0.550 RESID 56 (T): CB 71.303 71.303 70.674 0.629 RESID 56 (T): H 8.476 8.476 8.186 0.290 RESID 57 (V): N 122.331 122.331 120.995 1.336 RESID 57 (V): HA 3.738 3.738 3.888 -0.150 RESID 57 (V): C 178.743 178.743 177.923 0.820 RESID 57 (V): CA 66.797 66.797 66.309 0.488 RESID 57 (V): CB 31.801 31.801 31.765 0.036 RESID 57 (V): H 8.806 8.806 8.257 0.549 RESID 58 (G): N 105.470 105.470 104.470 1.000 RESID 58 (G): C 176.924 176.924 175.406 1.518 RESID 58 (G): CA 47.317 47.317 46.614 0.703 RESID 58 (G): H 9.381 9.381 7.747 1.634 RESID 59 (Q): N 121.492 121.492 118.227 3.265 RESID 59 (Q): HA 4.166 4.166 4.452 -0.286 RESID 59 (Q): C 178.605 178.605 177.471 1.134 RESID 59 (Q): CA 58.764 58.764 57.504 1.260 RESID 59 (Q): CB 29.129 29.129 29.444 -0.315 RESID 59 (Q): H 8.027 8.027 7.676 0.351 RESID 60 (F): N 122.595 122.595 122.210 0.385 RESID 60 (F): HA 4.291 4.291 4.343 -0.052 RESID 60 (F): C 176.690 176.690 176.884 -0.194 RESID 60 (F): CA 61.502 61.502 60.377 1.125 RESID 60 (F): CB 39.155 39.155 39.416 -0.261 RESID 60 (F): H 8.522 8.522 7.864 0.658 RESID 61 (V): N 118.720 118.720 118.509 0.211 RESID 61 (V): HA 3.070 3.070 3.256 -0.186 RESID 61 (V): C 176.872 176.872 177.279 -0.407 RESID 61 (V): CA 67.040 67.040 66.718 0.322 RESID 61 (V): CB 31.119 31.119 31.247 -0.129 RESID 61 (V): H 8.705 8.705 8.084 0.621 RESID 62 (Y): N 118.462 118.462 119.677 -1.215 RESID 62 (Y): HA 3.987 3.987 3.989 -0.002 RESID 62 (Y): C 177.325 177.325 177.008 0.317 RESID 62 (Y): CA 61.685 61.685 61.279 0.406 RESID 62 (Y): CB 37.906 37.906 37.483 0.423 RESID 62 (Y): H 7.373 7.373 7.902 -0.529 RESID 63 (V): N 119.137 119.137 118.422 0.715 RESID 63 (V): HA 3.342 3.342 2.652 0.690 RESID 63 (V): C 178.326 178.326 178.037 0.289 RESID 63 (V): CA 66.615 66.615 65.340 1.275 RESID 63 (V): CB 31.157 31.157 31.066 0.091 RESID 63 (V): H 7.376 7.376 7.197 0.179 RESID 64 (I): N 118.858 118.858 119.664 -0.806 RESID 64 (I): HA 3.279 3.279 3.556 -0.277 RESID 64 (I): C 177.653 177.653 178.214 -0.561 RESID 64 (I): CA 63.682 63.682 61.327 2.355 RESID 64 (I): CB 36.150 36.150 35.779 0.372 RESID 64 (I): H 7.366 7.366 7.177 0.189 RESID 65 (R): N 118.729 118.729 119.877 -1.148 RESID 65 (R): HA 3.397 3.397 3.775 -0.378 RESID 65 (R): C 178.284 178.284 178.649 -0.365 RESID 65 (R): CA 60.078 60.078 59.235 0.843 RESID 65 (R): CB 30.022 30.022 29.835 0.187 RESID 65 (R): H 8.463 8.463 8.316 0.147 RESID 66 (K): N 116.643 116.643 117.979 -1.336 RESID 66 (K): HA 3.951 3.951 4.111 -0.160 RESID 66 (K): C 178.989 178.989 179.385 -0.396 RESID 66 (K): CA 58.347 58.347 58.454 -0.107 RESID 66 (K): CB 31.938 31.938 31.614 0.324 RESID 66 (K): H 7.536 7.536 8.082 -0.546 RESID 67 (R): N 119.051 119.051 118.873 0.178 RESID 67 (R): HA 4.104 4.104 4.045 0.059 RESID 67 (R): C 178.122 178.122 177.176 0.946 RESID 67 (R): CA 58.182 58.182 58.122 0.060 RESID 67 (R): CB 30.273 30.273 30.084 0.189 RESID 67 (R): H 7.783 7.783 7.974 -0.191 RESID 68 (I): N 112.456 112.456 109.529 2.927 RESID 68 (I): HA 4.223 4.223 4.452 -0.229 RESID 68 (I): C 174.568 174.568 174.631 -0.063 RESID 68 (I): CA 61.502 61.502 59.427 2.075 RESID 68 (I): CB 38.643 38.643 38.664 -0.021 RESID 68 (I): H 7.675 7.675 7.251 0.424 RESID 69 (M): N 118.509 118.509 115.284 3.225 RESID 69 (M): HA 3.982 3.982 3.960 0.022 RESID 69 (M): C 175.482 175.482 175.451 0.031 RESID 69 (M): CA 55.811 55.811 56.318 -0.507 RESID 69 (M): CB 29.392 29.392 29.590 -0.198 RESID 69 (M): H 7.805 7.805 7.659 0.146 RESID 70 (L): N 121.952 121.952 121.776 0.176 RESID 70 (L): HA 4.603 4.603 4.233 0.370 RESID 70 (L): CA 52.560 52.560 54.615 -2.055 RESID 70 (L): CB 44.045 44.045 41.989 2.056 RESID 70 (L): H 7.493 7.493 7.707 -0.214 RESID 71 (P): HA 4.678 4.678 4.798 -0.120 RESID 71 (P): CA 62.124 62.124 61.065 1.060 RESID 71 (P): CB 31.307 31.307 31.315 -0.008 RESID 72 (P): HA 4.123 4.123 4.380 -0.257 RESID 72 (P): C 177.052 177.052 176.574 0.478 RESID 72 (P): CA 64.924 64.924 64.199 0.725 RESID 72 (P): CB 32.049 32.049 32.096 -0.047 RESID 73 (E): N 115.091 115.091 116.081 -0.990 RESID 73 (E): HA 4.181 4.181 4.351 -0.170 RESID 73 (E): C 176.459 176.459 176.491 -0.032 RESID 73 (E): CA 57.774 57.774 56.142 1.632 RESID 73 (E): CB 28.321 28.321 29.228 -0.907 RESID 73 (E): H 9.065 9.065 8.466 0.599 RESID 74 (K): N 121.755 121.755 119.915 1.840 RESID 74 (K): HA 4.520 4.520 4.606 -0.086 RESID 74 (K): C 174.789 174.789 174.640 0.149 RESID 74 (K): CA 54.789 54.789 54.904 -0.114 RESID 74 (K): CB 32.882 32.882 35.728 -2.846 RESID 74 (K): H 7.797 7.797 7.465 0.332 RESID 75 (A): N 127.848 127.848 121.532 6.316 RESID 75 (A): HA 4.072 4.072 4.658 -0.586 RESID 75 (A): C 175.710 175.710 175.091 0.619 RESID 75 (A): CA 52.226 52.226 51.303 0.923 RESID 75 (A): CB 20.956 20.956 21.976 -1.020 RESID 75 (A): H 8.410 8.410 8.412 -0.002 RESID 76 (I): N 114.298 114.298 121.252 -6.954 RESID 76 (I): HA 4.593 4.593 5.115 -0.522 RESID 76 (I): C 172.379 172.379 174.107 -1.728 RESID 76 (I): CA 59.699 59.699 60.703 -1.004 RESID 76 (I): CB 41.218 41.218 40.967 0.251 RESID 76 (I): H 7.193 7.193 7.956 -0.763 RESID 77 (F): N 124.094 124.094 126.899 -2.805 RESID 77 (F): HA 4.556 4.556 4.871 -0.315 RESID 77 (F): C 174.359 174.359 174.736 -0.377 RESID 77 (F): CA 56.596 56.596 56.407 0.189 RESID 77 (F): CB 42.370 42.370 42.604 -0.234 RESID 77 (F): H 8.931 8.931 9.382 -0.451 RESID 78 (I): N 117.724 117.724 121.391 -3.667 RESID 78 (I): HA 5.233 5.233 4.704 0.529 RESID 78 (I): C 173.334 173.334 175.066 -1.732 RESID 78 (I): CA 58.130 58.130 60.906 -2.776 RESID 78 (I): CB 39.360 39.360 38.794 0.567 RESID 78 (I): H 8.025 8.025 8.838 -0.813 RESID 79 (F): N 121.084 121.084 124.175 -3.091 RESID 79 (F): HA 5.365 5.365 5.361 0.004 RESID 79 (F): C 176.270 176.270 174.619 1.651 RESID 79 (F): CA 55.948 55.948 56.466 -0.518 RESID 79 (F): CB 42.763 42.763 42.918 -0.155 RESID 79 (F): H 9.210 9.210 9.049 0.161 RESID 80 (V): N 117.974 117.974 122.700 -4.726 RESID 80 (V): HA 4.520 4.520 4.480 0.040 RESID 80 (V): C 175.699 175.699 175.479 0.220 RESID 80 (V): CA 60.484 60.484 61.440 -0.956 RESID 80 (V): CB 34.263 34.263 32.651 1.611 RESID 80 (V): H 8.832 8.832 8.948 -0.116 RESID 81 (N): N 127.615 127.615 124.539 3.076 RESID 81 (N): HA 4.339 4.339 4.377 -0.038 RESID 81 (N): C 174.036 174.036 174.666 -0.630 RESID 81 (N): CA 55.231 55.231 54.465 0.766 RESID 81 (N): CB 37.408 37.408 37.383 0.025 RESID 81 (N): H 9.689 9.689 9.189 0.500 RESID 82 (D): N 112.699 112.699 111.865 0.834 RESID 82 (D): HA 4.135 4.135 4.260 -0.125 RESID 82 (D): C 174.560 174.560 174.799 -0.239 RESID 82 (D): CA 55.638 55.638 55.099 0.539 RESID 82 (D): CB 39.564 39.564 39.339 0.225 RESID 82 (D): H 8.772 8.772 8.443 0.329 RESID 83 (T): N 112.567 112.567 113.715 -1.148 RESID 83 (T): HA 4.715 4.715 4.596 0.119 RESID 83 (T): C 172.200 172.200 172.972 -0.772 RESID 83 (T): CA 60.868 60.868 60.997 -0.129 RESID 83 (T): CB 72.206 72.206 71.575 0.631 RESID 83 (T): H 8.080 8.080 7.252 0.828 RESID 84 (L): N 125.810 125.810 127.628 -1.818 RESID 84 (L): HA 5.127 5.127 4.952 0.175 RESID 84 (L): CA 51.927 51.927 51.657 0.270 RESID 84 (L): CB 42.779 42.779 43.475 -0.696 RESID 84 (L): H 8.520 8.520 8.557 -0.037 RESID 85 (P): HA 4.835 4.835 4.779 0.056 RESID 85 (P): CA 60.910 60.910 61.176 -0.266 RESID 85 (P): CB 30.852 30.852 31.133 -0.281 RESID 86 (P): HA 4.577 4.577 4.557 0.020 RESID 86 (P): C 177.830 177.830 177.254 0.576 RESID 86 (P): CA 62.424 62.424 62.333 0.091 RESID 86 (P): CB 31.910 31.910 32.197 -0.287 RESID 87 (T): N 114.642 114.642 110.316 4.326 RESID 87 (T): HA 3.802 3.802 4.238 -0.436 RESID 87 (T): C 175.702 175.702 175.918 -0.216 RESID 87 (T): CA 65.079 65.079 64.683 0.396 RESID 87 (T): CB 68.818 68.818 68.538 0.280 RESID 87 (T): H 8.291 8.291 8.153 0.138 RESID 88 (A): N 119.706 119.706 123.091 -3.385 RESID 88 (A): HA 4.420 4.420 4.298 0.122 RESID 88 (A): C 177.690 177.690 177.811 -0.121 RESID 88 (A): CA 52.118 52.118 52.353 -0.235 RESID 88 (A): CB 19.334 19.334 17.666 1.668 RESID 88 (A): H 8.031 8.031 8.183 -0.152 RESID 89 (A): N 120.388 120.388 123.147 -2.759 RESID 89 (A): HA 4.179 4.179 4.291 -0.112 RESID 89 (A): C 176.520 176.520 176.288 0.232 RESID 89 (A): CA 52.454 52.454 50.924 1.530 RESID 89 (A): CB 19.301 19.301 17.107 2.194 RESID 89 (A): H 7.465 7.465 7.317 0.148 RESID 90 (L): N 119.307 119.307 121.102 -1.795 RESID 90 (L): HA 4.490 4.490 3.916 0.574 RESID 90 (L): C 179.555 179.555 178.478 1.077 RESID 90 (L): CA 54.578 54.578 56.014 -1.436 RESID 90 (L): CB 42.689 42.689 41.597 1.092 RESID 90 (L): H 8.458 8.458 8.431 0.027 RESID 91 (M): N 121.586 121.586 122.923 -1.337 RESID 91 (M): HA 4.231 4.231 4.045 0.186 RESID 91 (M): C 178.860 178.860 178.620 0.240 RESID 91 (M): CA 56.938 56.938 57.642 -0.704 RESID 91 (M): CB 29.372 29.372 30.833 -1.461 RESID 91 (M): H 9.203 9.203 8.678 0.525 RESID 92 (S): N 112.826 112.826 114.635 -1.809 RESID 92 (S): HA 3.978 3.978 4.217 -0.239 RESID 92 (S): C 176.318 176.318 175.826 0.492 RESID 92 (S): CA 60.871 60.871 60.081 0.790 RESID 92 (S): CB 61.575 61.575 63.004 -1.429 RESID 92 (S): H 8.717 8.717 8.526 0.191 RESID 93 (A): N 126.735 126.735 122.324 4.411 RESID 93 (A): HA 4.357 4.357 4.329 0.028 RESID 93 (A): C 180.789 180.789 178.226 2.563 RESID 93 (A): CA 54.841 54.841 53.246 1.595 RESID 93 (A): CB 18.603 18.603 19.557 -0.954 RESID 93 (A): H 7.058 7.058 8.183 -1.125 RESID 94 (I): N 118.720 118.720 118.706 0.014 RESID 94 (I): HA 4.063 4.063 3.925 0.138 RESID 94 (I): C 178.326 178.326 176.958 1.368 RESID 94 (I): CA 62.755 62.755 63.106 -0.351 RESID 94 (I): CB 36.410 36.410 38.206 -1.796 RESID 94 (I): H 7.872 7.872 7.724 0.148 RESID 95 (Y): N 120.697 120.697 119.870 0.827 RESID 95 (Y): HA 4.007 4.007 4.126 -0.119 RESID 95 (Y): C 176.022 176.022 176.135 -0.113 RESID 95 (Y): CA 62.187 62.187 60.430 1.757 RESID 95 (Y): CB 39.093 39.093 38.666 0.427 RESID 95 (Y): H 8.841 8.841 8.150 0.691 RESID 96 (Q): N 114.982 114.982 116.469 -1.487 RESID 96 (Q): HA 3.778 3.778 4.278 -0.500 RESID 96 (Q): C 177.250 177.250 176.230 1.020 RESID 96 (Q): CA 58.719 58.719 56.789 1.930 RESID 96 (Q): CB 28.286 28.286 28.852 -0.566 RESID 96 (Q): H 7.757 7.757 8.180 -0.423 RESID 97 (E): N 114.340 114.340 118.436 -4.096 RESID 97 (E): HA 4.099 4.099 4.266 -0.167 RESID 97 (E): C 178.140 178.140 177.051 1.089 RESID 97 (E): CA 57.886 57.886 56.720 1.166 RESID 97 (E): CB 31.589 31.589 31.144 0.445 RESID 97 (E): H 7.117 7.117 7.860 -0.743 RESID 98 (H): N 113.377 113.377 118.027 -4.650 RESID 98 (H): HA 4.829 4.829 4.773 0.056 RESID 98 (H): C 175.856 175.856 174.060 1.796 RESID 98 (H): CA 56.738 56.738 54.763 1.975 RESID 98 (H): CB 32.930 32.930 30.256 2.674 RESID 98 (H): H 8.247 8.247 8.033 0.214 RESID 99 (K): N 120.905 120.905 118.978 1.927 RESID 99 (K): HA 3.994 3.994 3.769 0.225 RESID 99 (K): C 174.832 174.832 175.688 -0.856 RESID 99 (K): CA 57.693 57.693 56.599 1.093 RESID 99 (K): CB 31.703 31.703 32.338 -0.635 RESID 99 (K): H 8.065 8.065 7.640 0.425 RESID 100 (D): N 124.188 124.188 121.513 2.675 RESID 100 (D): HA 4.765 4.765 4.907 -0.142 RESID 100 (D): C 177.692 177.692 176.351 1.341 RESID 100 (D): CA 54.030 54.030 52.141 1.889 RESID 100 (D): CB 43.429 43.429 43.474 -0.045 RESID 100 (D): H 9.027 9.027 7.876 1.151 RESID 101 (K): N 125.898 125.898 119.726 6.172 RESID 101 (K): HA 4.239 4.239 4.174 0.065 RESID 101 (K): C 178.053 178.053 177.094 0.959 RESID 101 (K): CA 59.482 59.482 59.366 0.116 RESID 101 (K): CB 32.821 32.821 32.551 0.270 RESID 101 (K): H 8.678 8.678 8.921 -0.243 RESID 102 (D): N 119.326 119.326 115.646 3.680 RESID 102 (D): HA 4.127 4.127 4.698 -0.571 RESID 102 (D): C 176.833 176.833 177.382 -0.549 RESID 102 (D): CA 54.666 54.666 54.944 -0.278 RESID 102 (D): CB 39.848 39.848 40.352 -0.504 RESID 102 (D): H 10.276 10.276 8.713 1.563 RESID 103 (G): N 106.059 106.059 107.203 -1.144 RESID 103 (G): C 174.655 174.655 174.919 -0.264 RESID 103 (G): CA 45.319 45.319 45.437 -0.117 RESID 103 (G): H 8.173 8.173 7.586 0.587 RESID 104 (F): N 121.781 121.781 121.324 0.457 RESID 104 (F): HA 4.682 4.682 4.567 0.115 RESID 104 (F): C 174.830 174.830 176.129 -1.299 RESID 104 (F): CA 59.377 59.377 60.245 -0.868 RESID 104 (F): CB 39.938 39.938 39.492 0.446 RESID 104 (F): H 9.600 9.600 8.023 1.577 RESID 105 (L): N 119.929 119.929 120.897 -0.968 RESID 105 (L): HA 4.897 4.897 4.420 0.477 RESID 105 (L): C 173.947 173.947 175.915 -1.968 RESID 105 (L): CA 53.463 53.463 53.687 -0.224 RESID 105 (L): CB 45.066 45.066 43.909 1.157 RESID 105 (L): H 8.376 8.376 8.803 -0.427 RESID 106 (Y): N 127.637 127.637 123.232 4.405 RESID 106 (Y): HA 4.992 4.992 4.714 0.278 RESID 106 (Y): C 176.099 176.099 174.702 1.397 RESID 106 (Y): CA 58.893 58.893 57.312 1.581 RESID 106 (Y): CB 38.140 38.140 37.782 0.358 RESID 106 (Y): H 9.124 9.124 8.668 0.456 RESID 107 (V): N 121.630 121.630 121.993 -0.363 RESID 107 (V): HA 5.135 5.135 4.564 0.571 RESID 107 (V): C 175.722 175.722 175.050 0.672 RESID 107 (V): CA 59.587 59.587 60.074 -0.487 RESID 107 (V): CB 34.787 34.787 34.475 0.312 RESID 107 (V): H 9.560 9.560 8.115 1.445 RESID 108 (T): N 119.845 119.845 119.101 0.744 RESID 108 (T): HA 6.155 6.155 5.256 0.899 RESID 108 (T): C 174.158 174.158 173.239 0.919 RESID 108 (T): CA 59.869 59.869 61.872 -2.003 RESID 108 (T): CB 72.268 72.268 71.271 0.997 RESID 108 (T): H 9.061 9.061 8.161 0.900 RESID 109 (Y): N 119.706 119.706 124.681 -4.975 RESID 109 (Y): HA 6.332 6.332 5.637 0.695 RESID 109 (Y): C 173.366 173.366 173.616 -0.250 RESID 109 (Y): CA 54.655 54.655 54.989 -0.334 RESID 109 (Y): CB 42.250 42.250 40.297 1.953 RESID 109 (Y): H 8.461 8.461 8.707 -0.246 RESID 110 (S): N 112.907 112.907 117.265 -4.358 RESID 110 (S): HA 4.745 4.745 4.922 -0.177 RESID 110 (S): C 173.692 173.692 175.152 -1.460 RESID 110 (S): CA 56.044 56.044 55.257 0.787 RESID 110 (S): CB 66.177 66.177 65.810 0.367 RESID 110 (S): H 9.089 9.089 9.100 -0.011 RESID 111 (G): N 111.054 111.054 108.068 2.986 RESID 111 (G): C 173.331 173.331 174.144 -0.813 RESID 111 (G): CA 45.341 45.341 44.940 0.401 RESID 111 (G): H 8.443 8.443 8.724 -0.281 RESID 112 (E): N 118.801 118.801 119.557 -0.756 RESID 112 (E): HA 4.660 4.660 4.630 0.030 RESID 112 (E): C 174.538 174.538 174.972 -0.434 RESID 112 (E): CA 55.642 55.642 55.044 0.598 RESID 112 (E): CB 32.930 32.930 32.071 0.859 RESID 112 (E): H 8.413 8.413 8.068 0.345 RESID 113 (N): N 118.152 118.152 118.454 -0.302 RESID 113 (N): HA 4.187 4.187 4.326 -0.139 RESID 113 (N): C 175.011 175.011 174.605 0.406 RESID 113 (N): CA 51.910 51.910 53.566 -1.656 RESID 113 (N): CB 36.865 36.865 38.165 -1.300 RESID 113 (N): H 8.207 8.207 8.502 -0.295 RESID 114 (T): N 112.887 112.887 115.754 -2.867 RESID 114 (T): HA 4.190 4.190 4.693 -0.503 RESID 114 (T): C 173.575 173.575 173.683 -0.108 RESID 114 (T): CA 61.149 61.149 61.102 0.046 RESID 114 (T): CB 69.859 69.859 70.263 -0.404 RESID 114 (T): H 7.411 7.411 7.552 -0.141 RESID 115 (F): N 121.474 121.474 116.170 5.304 RESID 115 (F): HA 4.451 4.451 4.708 -0.257 RESID 115 (F): C 175.078 175.078 174.643 0.435 RESID 115 (F): CA 57.681 57.681 55.758 1.923 RESID 115 (F): CB 39.569 39.569 39.737 -0.168 RESID 115 (F): H 8.021 8.021 7.708 0.313 N HA C CA CB H RESID 2 (K): 5.093 -0.625 0.042 0.501 -0.484 0.083 RESID 3 (S): 3.287 -0.093 1.113 0.582 -0.796 0.336 RESID 4 (T): 13.265 0.073 -1.009 -1.158 0.692 1.402 RESID 5 (F): -0.542 -0.195 1.567 2.218 1.681 0.116 RESID 6 (K): -0.175 0.085 1.539 4.155 1.697 0.353 RESID 7 (S): -1.987 -0.203 0.613 1.365 0.160 -0.216 RESID 8 (E): 1.169 -0.459 -0.134 0.645 -0.001 0.035 RESID 9 (Y): -1.643 0.059 ----- 0.284 3.874 -0.025 RESID 10 (P): ----- 0.097 -0.035 0.451 0.296 ----- RESID 11 (F): 3.173 -0.272 -1.006 0.884 0.725 0.706 RESID 12 (E): -2.606 0.097 0.731 0.491 -0.273 0.584 RESID 13 (K): -0.733 0.148 0.128 -0.292 0.382 -0.313 RESID 14 (R): 1.229 -0.190 -1.558 2.582 2.769 -0.172 RESID 15 (K): 0.370 0.421 -0.958 -1.996 1.251 0.614 RESID 16 (A): -3.409 0.119 0.825 -0.262 0.226 -0.296 RESID 17 (E): 0.946 0.546 -0.686 -0.704 -0.633 -0.568 RESID 18 (S): 2.714 -0.626 1.100 0.946 -3.039 0.543 RESID 19 (E): 3.134 -0.236 1.301 1.073 -0.388 -0.155 RESID 20 (R): 4.842 -0.300 0.793 1.854 -0.489 0.426 RESID 21 (I): -1.650 -0.122 0.021 0.737 0.440 -0.313 RESID 22 (A): 0.481 -0.024 1.425 0.334 -0.574 0.145 RESID 23 (D): -1.146 -0.158 -0.036 1.730 0.455 -0.373 RESID 24 (R): -1.807 -0.152 -0.458 0.477 0.152 0.491 RESID 25 (F): -0.644 0.106 ----- -0.585 0.125 0.707 RESID 26 (P): ----- 0.142 0.563 0.147 -0.133 ----- RESID 27 (N): -2.459 -0.075 0.585 0.024 0.496 -0.209 RESID 28 (R): -2.338 -0.120 -0.600 -1.382 -0.908 0.390 RESID 29 (I): 1.364 0.094 ----- -1.875 -0.863 0.651 RESID 30 (P): ----- 0.098 -2.423 -0.642 0.060 ----- RESID 31 (V): 8.057 -0.042 -0.041 1.936 -0.630 0.058 RESID 32 (I): 7.149 0.273 -0.187 -3.076 -2.917 0.557 RESID 33 (C): 1.255 0.947 -0.415 -1.741 0.700 0.495 RESID 34 (E): -2.665 0.199 0.219 -0.425 1.433 0.112 RESID 35 (K): -1.613 -1.032 1.326 1.277 0.322 0.397 RESID 36 (A): -0.315 -0.049 1.485 -0.184 -1.126 0.936 RESID 37 (E): 5.977 -0.112 -0.623 1.393 0.341 -0.062 RESID 38 (K): -5.713 0.155 -1.049 -1.439 -0.240 0.229 RESID 39 (S): -1.086 0.309 0.122 -0.537 0.984 -0.706 RESID 40 (D): 4.258 -0.068 -0.850 0.250 -1.269 0.143 RESID 41 (I): 4.755 -0.108 ----- 0.720 1.397 -0.326 RESID 42 (P): ----- -0.054 -0.255 1.339 1.189 ----- RESID 43 (E): -4.126 0.184 -0.742 -0.704 0.736 -0.078 RESID 44 (I): 0.813 0.098 -1.635 0.512 0.285 -0.422 RESID 45 (D): 1.084 0.003 -0.464 -1.761 -0.962 -0.504 RESID 46 (K): 7.936 -0.369 ----- 1.621 -0.669 -0.346 RESID 47 (R): 5.084 0.229 -1.924 0.227 2.382 0.163 RESID 48 (K): -1.357 0.610 0.220 -1.087 0.483 -0.826 RESID 49 (Y): -0.290 -0.046 -0.576 0.143 0.233 0.396 RESID 50 (L): -0.672 -0.059 0.892 -0.510 -1.523 0.179 RESID 51 (V): 3.333 -0.734 ----- 0.732 1.424 0.504 RESID 52 (P): ----- -0.052 0.654 1.973 -0.263 ----- RESID 53 (A): 3.943 -0.472 -0.389 2.107 -0.367 -0.477 RESID 54 (D): -6.900 0.037 -0.626 -1.920 -1.591 0.063 RESID 55 (L): -1.366 0.030 0.972 -0.014 0.373 -0.472 RESID 56 (T): -1.657 0.611 0.846 -0.550 0.629 0.290 RESID 57 (V): 1.336 -0.150 0.820 0.488 0.036 0.549 RESID 58 (G): 1.000 ----- 1.518 0.703 ----- 1.634 RESID 59 (Q): 3.265 -0.286 1.134 1.260 -0.315 0.351 RESID 60 (F): 0.385 -0.052 -0.194 1.125 -0.261 0.658 RESID 61 (V): 0.211 -0.186 -0.407 0.322 -0.129 0.621 RESID 62 (Y): -1.215 -0.002 0.317 0.406 0.423 -0.529 RESID 63 (V): 0.715 0.690 0.289 1.275 0.091 0.179 RESID 64 (I): -0.806 -0.277 -0.561 2.355 0.372 0.189 RESID 65 (R): -1.148 -0.378 -0.365 0.843 0.187 0.147 RESID 66 (K): -1.336 -0.160 -0.396 -0.107 0.324 -0.546 RESID 67 (R): 0.178 0.059 0.946 0.060 0.189 -0.191 RESID 68 (I): 2.927 -0.229 -0.063 2.075 -0.021 0.424 RESID 69 (M): 3.225 0.022 0.031 -0.507 -0.198 0.146 RESID 70 (L): 0.176 0.370 ----- -2.055 2.056 -0.214 RESID 71 (P): ----- -0.120 ----- 1.060 -0.008 ----- RESID 72 (P): ----- -0.257 0.478 0.725 -0.047 ----- RESID 73 (E): -0.990 -0.170 -0.032 1.632 -0.907 0.599 RESID 74 (K): 1.840 -0.086 0.149 -0.114 -2.846 0.332 RESID 75 (A): 6.316 -0.586 0.619 0.923 -1.020 -0.002 RESID 76 (I): -6.954 -0.522 -1.728 -1.004 0.251 -0.763 RESID 77 (F): -2.805 -0.315 -0.377 0.189 -0.234 -0.451 RESID 78 (I): -3.667 0.529 -1.732 -2.776 0.567 -0.813 RESID 79 (F): -3.091 0.004 1.651 -0.518 -0.155 0.161 RESID 80 (V): -4.726 0.040 0.220 -0.956 1.611 -0.116 RESID 81 (N): 3.076 -0.038 -0.630 0.766 0.025 0.500 RESID 82 (D): 0.834 -0.125 -0.239 0.539 0.225 0.329 RESID 83 (T): -1.148 0.119 -0.772 -0.129 0.631 0.828 RESID 84 (L): -1.818 0.175 ----- 0.270 -0.696 -0.037 RESID 85 (P): ----- 0.056 ----- -0.266 -0.281 ----- RESID 86 (P): ----- 0.020 0.576 0.091 -0.287 ----- RESID 87 (T): 4.326 -0.436 -0.216 0.396 0.280 0.138 RESID 88 (A): -3.385 0.122 -0.121 -0.235 1.668 -0.152 RESID 89 (A): -2.759 -0.112 0.232 1.530 2.194 0.148 RESID 90 (L): -1.795 0.574 1.077 -1.436 1.092 0.027 RESID 91 (M): -1.337 0.186 0.240 -0.704 -1.461 0.525 RESID 92 (S): -1.809 -0.239 0.492 0.790 -1.429 0.191 RESID 93 (A): 4.411 0.028 2.563 1.595 -0.954 -1.125 RESID 94 (I): 0.014 0.138 1.368 -0.351 -1.796 0.148 RESID 95 (Y): 0.827 -0.119 -0.113 1.757 0.427 0.691 RESID 96 (Q): -1.487 -0.500 1.020 1.930 -0.566 -0.423 RESID 97 (E): -4.096 -0.167 1.089 1.166 0.445 -0.743 RESID 98 (H): -4.650 0.056 1.796 1.975 2.674 0.214 RESID 99 (K): 1.927 0.225 -0.856 1.093 -0.635 0.425 RESID 100 (D): 2.675 -0.142 1.341 1.889 -0.045 1.151 RESID 101 (K): 6.172 0.065 0.959 0.116 0.270 -0.243 RESID 102 (D): 3.680 -0.571 -0.549 -0.278 -0.504 1.563 RESID 103 (G): -1.144 ----- -0.264 -0.117 ----- 0.587 RESID 104 (F): 0.457 0.115 -1.299 -0.868 0.446 1.577 RESID 105 (L): -0.968 0.477 -1.968 -0.224 1.157 -0.427 RESID 106 (Y): 4.405 0.278 1.397 1.581 0.358 0.456 RESID 107 (V): -0.363 0.571 0.672 -0.487 0.312 1.445 RESID 108 (T): 0.744 0.899 0.919 -2.003 0.997 0.900 RESID 109 (Y): -4.975 0.695 -0.250 -0.334 1.953 -0.246 RESID 110 (S): -4.358 -0.177 -1.460 0.787 0.367 -0.011 RESID 111 (G): 2.986 ----- -0.813 0.401 ----- -0.281 RESID 112 (E): -0.756 0.030 -0.434 0.598 0.859 0.345 RESID 113 (N): -0.302 -0.139 0.406 -1.656 -1.300 -0.295 RESID 114 (T): -2.867 -0.503 -0.108 0.046 -0.404 -0.141 RESID 115 (F): 5.304 -0.257 0.435 1.923 -0.168 0.313 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 106 Average Difference: -0.427 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 118 Average Difference: 0.013 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 105 Average Difference: -0.100 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 115 Average Difference: -0.291 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 112 Average Difference: -0.092 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 106 Average Difference: -0.147 +/- 0.534 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.412 1.998 RESID 1 (M): HA 4.455 4.455 4.989 -0.534 RESID 1 (M): C 175.655 175.655 174.959 0.696 RESID 1 (M): CA 55.438 55.438 54.665 0.773 RESID 1 (M): CB 33.126 33.126 35.593 -2.467 RESID 1 (M): H 8.425 8.425 8.256 0.169 RESID 2 (K): N 123.656 123.656 118.304 5.352 RESID 2 (K): HA 4.326 4.326 4.624 -0.298 RESID 2 (K): C 176.266 176.266 176.080 0.186 RESID 2 (K): CA 56.348 56.348 56.360 -0.012 RESID 2 (K): CB 33.219 33.219 34.043 -0.824 RESID 2 (K): H 8.512 8.512 8.381 0.131 RESID 3 (S): N 118.350 118.350 116.103 2.247 RESID 3 (S): HA 4.631 4.631 4.571 0.060 RESID 3 (S): C 175.421 175.421 174.284 1.137 RESID 3 (S): CA 57.629 57.629 57.924 -0.295 RESID 3 (S): CB 64.079 64.079 64.159 -0.079 RESID 3 (S): H 8.426 8.426 7.950 0.476 RESID 4 (T): N 127.775 127.775 114.201 13.574 RESID 4 (T): HA 4.482 4.482 4.373 0.109 RESID 4 (T): C 174.680 174.680 175.190 -0.510 RESID 4 (T): CA 62.001 62.001 62.489 -0.488 RESID 4 (T): CB 70.137 70.137 69.900 0.237 RESID 4 (T): H 9.971 9.971 8.338 1.633 RESID 5 (F): N 123.021 123.021 122.011 1.010 RESID 5 (F): HA 4.125 4.125 4.187 -0.062 RESID 5 (F): C 177.064 177.064 175.850 1.214 RESID 5 (F): CA 63.041 63.041 59.821 3.220 RESID 5 (F): CB 40.828 40.828 38.715 2.112 RESID 5 (F): H 8.863 8.863 8.634 0.229 RESID 6 (K): N 114.006 114.006 116.546 -2.540 RESID 6 (K): HA 3.916 3.916 3.658 0.258 RESID 6 (K): C 177.535 177.535 176.703 0.832 RESID 6 (K): CA 60.026 60.026 57.093 2.933 RESID 6 (K): CB 33.611 33.611 32.276 1.335 RESID 6 (K): H 8.661 8.661 7.935 0.726 RESID 7 (S): N 111.149 111.149 113.615 -2.466 RESID 7 (S): HA 4.275 4.275 4.236 0.039 RESID 7 (S): C 175.689 175.689 175.325 0.364 RESID 7 (S): CA 60.007 60.007 59.857 0.150 RESID 7 (S): CB 63.759 63.759 62.685 1.074 RESID 7 (S): H 7.552 7.552 7.761 -0.209 RESID 8 (E): N 122.296 122.296 119.823 2.473 RESID 8 (E): HA 3.818 3.818 4.189 -0.371 RESID 8 (E): C 176.068 176.068 175.786 0.282 RESID 8 (E): CA 58.137 58.137 57.780 0.357 RESID 8 (E): CB 30.965 30.965 30.793 0.172 RESID 8 (E): H 7.924 7.924 7.561 0.363 RESID 9 (Y): N 115.131 115.131 115.621 -0.490 RESID 9 (Y): HA 5.066 5.066 4.941 0.125 RESID 9 (Y): CA 53.958 53.958 53.895 0.063 RESID 9 (Y): CB 41.055 41.055 38.266 2.789 RESID 9 (Y): H 7.052 7.052 6.760 0.292 RESID 10 (P): HA 4.708 4.708 4.591 0.117 RESID 10 (P): C 177.384 177.384 177.163 0.221 RESID 10 (P): CA 62.279 62.279 61.857 0.422 RESID 10 (P): CB 33.087 33.087 32.725 0.362 RESID 11 (F): N 125.307 125.307 121.596 3.711 RESID 11 (F): HA 3.883 3.883 4.157 -0.274 RESID 11 (F): C 176.157 176.157 177.186 -1.029 RESID 11 (F): CA 63.156 63.156 62.325 0.831 RESID 11 (F): CB 39.935 39.935 39.230 0.705 RESID 11 (F): H 9.385 9.385 8.659 0.726 RESID 12 (E): N 115.356 115.356 118.329 -2.973 RESID 12 (E): HA 3.857 3.857 3.873 -0.016 RESID 12 (E): C 179.598 179.598 178.683 0.915 RESID 12 (E): CA 60.317 60.317 60.086 0.231 RESID 12 (E): CB 28.642 28.642 28.914 -0.272 RESID 12 (E): H 9.800 9.800 9.156 0.644 RESID 13 (K): N 118.194 118.194 117.553 0.641 RESID 13 (K): HA 4.246 4.246 3.993 0.253 RESID 13 (K): C 178.804 178.804 178.798 0.006 RESID 13 (K): CA 58.143 58.143 58.937 -0.794 RESID 13 (K): CB 32.770 32.770 31.694 1.077 RESID 13 (K): H 7.160 7.160 8.186 -1.026 RESID 14 (R): N 120.949 120.949 119.598 1.351 RESID 14 (R): HA 3.892 3.892 3.780 0.112 RESID 14 (R): C 176.858 176.858 178.319 -1.461 RESID 14 (R): CA 61.520 61.520 58.607 2.913 RESID 14 (R): CB 32.840 32.840 29.356 3.484 RESID 14 (R): H 7.686 7.686 7.629 0.057 RESID 15 (K): N 119.224 119.224 119.102 0.122 RESID 15 (K): HA 4.449 4.449 4.132 0.317 RESID 15 (K): C 177.796 177.796 179.209 -1.413 RESID 15 (K): CA 57.366 57.366 59.067 -1.701 RESID 15 (K): CB 32.529 32.529 31.487 1.042 RESID 15 (K): H 8.667 8.667 7.727 0.940 RESID 16 (A): N 117.777 117.777 122.016 -4.239 RESID 16 (A): HA 4.164 4.164 4.228 -0.064 RESID 16 (A): C 180.641 180.641 179.098 1.543 RESID 16 (A): CA 54.627 54.627 54.935 -0.308 RESID 16 (A): CB 18.114 18.114 17.858 0.256 RESID 16 (A): H 7.305 7.305 7.676 -0.371 RESID 17 (E): N 119.934 119.934 117.808 2.126 RESID 17 (E): HA 4.695 4.695 3.987 0.708 RESID 17 (E): C 178.339 178.339 178.931 -0.592 RESID 17 (E): CA 58.173 58.173 59.233 -1.060 RESID 17 (E): CB 28.765 28.765 29.479 -0.714 RESID 17 (E): H 7.849 7.849 8.387 -0.538 RESID 18 (S): N 117.685 117.685 113.825 3.860 RESID 18 (S): HA 3.542 3.542 4.319 -0.777 RESID 18 (S): C 178.206 178.206 176.601 1.605 RESID 18 (S): CA 62.108 62.108 60.570 1.538 RESID 18 (S): CB 59.839 59.839 63.277 -3.438 RESID 18 (S): H 8.785 8.785 8.358 0.427 RESID 19 (E): N 124.346 124.346 122.261 2.085 RESID 19 (E): HA 3.988 3.988 4.142 -0.154 RESID 19 (E): C 178.788 178.788 178.086 0.702 RESID 19 (E): CA 59.701 59.701 58.828 0.873 RESID 19 (E): CB 29.318 29.318 29.699 -0.381 RESID 19 (E): H 8.052 8.052 8.330 -0.278 RESID 20 (R): N 122.089 122.089 116.665 5.424 RESID 20 (R): HA 4.093 4.093 4.378 -0.285 RESID 20 (R): C 179.458 179.458 178.085 1.373 RESID 20 (R): CA 59.500 59.500 57.967 1.534 RESID 20 (R): CB 30.412 30.412 30.626 -0.214 RESID 20 (R): H 7.958 7.958 7.682 0.276 RESID 21 (I): N 119.893 119.893 121.064 -1.171 RESID 21 (I): HA 3.623 3.623 3.647 -0.024 RESID 21 (I): C 176.842 176.842 177.488 -0.646 RESID 21 (I): CA 65.145 65.145 64.459 0.686 RESID 21 (I): CB 38.195 38.195 37.683 0.512 RESID 21 (I): H 8.277 8.277 8.453 -0.176 RESID 22 (A): N 121.816 121.816 120.647 1.169 RESID 22 (A): HA 4.071 4.071 4.174 -0.103 RESID 22 (A): C 179.199 179.199 177.598 1.601 RESID 22 (A): CA 54.519 54.519 53.871 0.648 RESID 22 (A): CB 18.001 18.001 18.629 -0.628 RESID 22 (A): H 7.962 7.962 7.820 0.142 RESID 23 (D): N 114.866 114.866 117.173 -2.307 RESID 23 (D): HA 4.401 4.401 4.563 -0.162 RESID 23 (D): C 177.324 177.324 177.650 -0.326 RESID 23 (D): CA 56.248 56.248 54.710 1.538 RESID 23 (D): CB 42.193 42.193 41.850 0.343 RESID 23 (D): H 7.368 7.368 7.672 -0.304 RESID 24 (R): N 116.868 116.868 118.514 -1.646 RESID 24 (R): HA 3.922 3.922 4.122 -0.200 RESID 24 (R): C 176.266 176.266 176.585 -0.319 RESID 24 (R): CA 57.158 57.158 57.380 -0.222 RESID 24 (R): CB 31.477 31.477 31.597 -0.120 RESID 24 (R): H 7.815 7.815 7.865 -0.050 RESID 25 (F): N 116.737 116.737 117.023 -0.286 RESID 25 (F): HA 5.084 5.084 4.994 0.090 RESID 25 (F): CA 54.304 54.304 54.191 0.113 RESID 25 (F): CB 39.026 39.026 38.788 0.238 RESID 25 (F): H 8.658 8.658 7.535 1.123 RESID 26 (P): HA 4.503 4.503 4.398 0.105 RESID 26 (P): C 177.538 177.538 176.577 0.961 RESID 26 (P): CA 64.394 64.394 63.976 0.418 RESID 26 (P): CB 31.961 31.961 32.160 -0.199 RESID 27 (N): N 114.596 114.596 117.457 -2.861 RESID 27 (N): HA 4.725 4.725 4.735 -0.010 RESID 27 (N): C 174.678 174.678 174.208 0.470 RESID 27 (N): CA 52.868 52.868 52.884 -0.016 RESID 27 (N): CB 38.331 38.331 38.114 0.217 RESID 27 (N): H 8.537 8.537 8.703 -0.166 RESID 28 (R): N 116.946 116.946 119.212 -2.266 RESID 28 (R): HA 4.769 4.769 4.872 -0.103 RESID 28 (R): C 174.469 174.469 175.314 -0.845 RESID 28 (R): CA 52.948 52.948 54.100 -1.152 RESID 28 (R): CB 32.941 32.941 33.539 -0.598 RESID 28 (R): H 7.580 7.580 7.390 0.190 RESID 29 (I): N 121.854 121.854 120.308 1.546 RESID 29 (I): HA 4.098 4.098 3.724 0.374 RESID 29 (I): CA 55.558 55.558 57.187 -1.629 RESID 29 (I): CB 38.805 38.805 39.011 -0.206 RESID 29 (I): H 9.262 9.262 8.587 0.675 RESID 30 (P): HA 4.856 4.856 4.475 0.381 RESID 30 (P): C 174.121 174.121 175.299 -1.178 RESID 30 (P): CA 61.705 61.705 62.226 -0.521 RESID 30 (P): CB 30.966 30.966 30.096 0.870 RESID 31 (V): N 127.197 127.197 123.645 3.552 RESID 31 (V): HA 4.997 4.997 4.691 0.306 RESID 31 (V): C 174.181 174.181 173.695 0.486 RESID 31 (V): CA 60.620 60.620 59.251 1.369 RESID 31 (V): CB 35.645 35.645 35.789 -0.144 RESID 31 (V): H 9.096 9.096 9.018 0.078 RESID 32 (I): N 127.157 127.157 123.868 3.289 RESID 32 (I): HA 4.917 4.917 4.671 0.246 RESID 32 (I): C 174.991 174.991 175.175 -0.184 RESID 32 (I): CA 56.589 56.589 59.605 -3.016 RESID 32 (I): CB 35.908 35.908 38.304 -2.396 RESID 32 (I): H 8.775 8.775 8.546 0.229 RESID 33 (C): N 129.280 129.280 128.167 1.113 RESID 33 (C): HA 5.559 5.559 4.554 1.005 RESID 33 (C): C 173.218 173.218 173.677 -0.459 RESID 33 (C): CA 57.121 57.121 59.124 -2.003 RESID 33 (C): CB 28.880 28.880 28.296 0.584 RESID 33 (C): H 9.738 9.738 9.385 0.353 RESID 34 (E): N 124.130 124.130 127.421 -3.291 RESID 34 (E): HA 4.977 4.977 4.753 0.224 RESID 34 (E): C 174.190 174.190 174.033 0.157 RESID 34 (E): CA 54.308 54.308 54.772 -0.464 RESID 34 (E): CB 35.281 35.281 33.721 1.560 RESID 34 (E): H 8.531 8.531 8.449 0.082 RESID 35 (K): N 123.562 123.562 123.288 0.274 RESID 35 (K): HA 3.056 3.056 4.217 -1.161 RESID 35 (K): C 177.452 177.452 176.468 0.984 RESID 35 (K): CA 56.374 56.374 53.736 2.638 RESID 35 (K): CB 32.750 32.750 33.680 -0.930 RESID 35 (K): H 8.949 8.949 8.518 0.431 RESID 36 (A): N 129.494 129.494 129.877 -0.383 RESID 36 (A): HA 4.163 4.163 4.065 0.098 RESID 36 (A): C 178.375 178.375 177.019 1.356 RESID 36 (A): CA 52.702 52.702 53.269 -0.567 RESID 36 (A): CB 18.673 18.673 19.171 -0.498 RESID 36 (A): H 8.561 8.561 7.948 0.613 RESID 37 (E): N 125.115 125.115 119.115 6.000 RESID 37 (E): HA 3.959 3.959 4.164 -0.205 RESID 37 (E): C 177.516 177.516 177.288 0.228 RESID 37 (E): CA 59.302 59.302 57.740 1.562 RESID 37 (E): CB 30.154 30.154 29.817 0.337 RESID 37 (E): H 8.648 8.648 8.482 0.166 RESID 38 (K): N 115.020 115.020 119.315 -4.295 RESID 38 (K): HA 4.188 4.188 4.099 0.089 RESID 38 (K): C 176.244 176.244 177.671 -1.427 RESID 38 (K): CA 56.564 56.564 57.369 -0.805 RESID 38 (K): CB 31.484 31.484 32.075 -0.591 RESID 38 (K): H 8.494 8.494 8.048 0.446 RESID 39 (S): N 113.091 113.091 114.121 -1.030 RESID 39 (S): HA 4.535 4.535 4.553 -0.018 RESID 39 (S): C 174.896 174.896 174.421 0.475 RESID 39 (S): CA 57.985 57.985 58.749 -0.764 RESID 39 (S): CB 65.000 65.000 63.878 1.122 RESID 39 (S): H 7.346 7.346 7.754 -0.408 RESID 40 (D): N 127.375 127.375 119.751 7.624 RESID 40 (D): HA 4.782 4.782 4.805 -0.023 RESID 40 (D): C 175.205 175.205 176.126 -0.921 RESID 40 (D): CA 53.549 53.549 53.933 -0.384 RESID 40 (D): CB 39.916 39.916 41.650 -1.734 RESID 40 (D): H 8.744 8.744 8.587 0.157 RESID 41 (I): N 122.943 122.943 119.825 3.118 RESID 41 (I): HA 4.661 4.661 4.486 0.175 RESID 41 (I): CA 59.133 59.133 58.834 0.299 RESID 41 (I): CB 40.534 40.534 38.272 2.262 RESID 41 (I): H 7.649 7.649 7.274 0.375 RESID 42 (P): HA 4.414 4.414 4.608 -0.194 RESID 42 (P): C 175.952 175.952 176.681 -0.729 RESID 42 (P): CA 63.829 63.829 62.524 1.305 RESID 42 (P): CB 32.895 32.895 32.219 0.676 RESID 43 (E): N 120.369 120.369 124.274 -3.905 RESID 43 (E): HA 4.298 4.298 4.169 0.129 RESID 43 (E): C 175.316 175.316 176.284 -0.968 RESID 43 (E): CA 56.400 56.400 57.193 -0.793 RESID 43 (E): CB 31.282 31.282 30.596 0.686 RESID 43 (E): H 8.393 8.393 8.482 -0.089 RESID 44 (I): N 123.670 123.670 121.587 2.083 RESID 44 (I): HA 4.419 4.419 4.285 0.134 RESID 44 (I): C 174.786 174.786 176.438 -1.652 RESID 44 (I): CA 61.027 61.027 60.737 0.290 RESID 44 (I): CB 40.509 40.509 39.832 0.677 RESID 44 (I): H 8.067 8.067 8.221 -0.154 RESID 45 (D): N 123.340 123.340 122.422 0.918 RESID 45 (D): HA 4.412 4.412 4.591 -0.179 RESID 45 (D): C 175.494 175.494 176.067 -0.573 RESID 45 (D): CA 55.467 55.467 56.922 -1.455 RESID 45 (D): CB 40.320 40.320 41.291 -0.972 RESID 45 (D): H 8.468 8.468 8.734 -0.266 RESID 46 (K): N 121.295 121.295 115.312 5.983 RESID 46 (K): HA 4.428 4.428 4.884 -0.456 RESID 46 (K): CA 56.020 56.020 54.665 1.355 RESID 46 (K): CB 34.644 34.644 34.776 -0.132 RESID 46 (K): H 7.319 7.319 7.656 -0.337 RESID 47 (R): N 124.949 124.949 120.876 4.073 RESID 47 (R): HA 5.271 5.271 4.938 0.333 RESID 47 (R): C 173.546 173.546 174.957 -1.411 RESID 47 (R): CA 55.581 55.581 55.481 0.100 RESID 47 (R): CB 32.992 32.992 30.560 2.432 RESID 47 (R): H 8.558 8.558 8.492 0.066 RESID 48 (K): N 122.812 122.812 123.435 -0.623 RESID 48 (K): HA 5.030 5.030 4.444 0.586 RESID 48 (K): C 174.301 174.301 174.487 -0.186 RESID 48 (K): CA 55.042 55.042 56.218 -1.176 RESID 48 (K): CB 34.065 34.065 33.585 0.480 RESID 48 (K): H 7.440 7.440 8.248 -0.808 RESID 49 (Y): N 124.842 124.842 126.191 -1.349 RESID 49 (Y): HA 4.721 4.721 4.669 0.052 RESID 49 (Y): C 173.674 173.674 174.055 -0.381 RESID 49 (Y): CA 57.192 57.192 56.807 0.385 RESID 49 (Y): CB 43.123 43.123 41.359 1.764 RESID 49 (Y): H 9.590 9.590 9.593 -0.003 RESID 50 (L): N 124.138 124.138 127.558 -3.420 RESID 50 (L): HA 4.753 4.753 4.686 0.067 RESID 50 (L): C 176.050 176.050 175.864 0.186 RESID 50 (L): CA 53.158 53.158 53.979 -0.821 RESID 50 (L): CB 41.155 41.155 41.074 0.081 RESID 50 (L): H 8.901 8.901 8.878 0.023 RESID 51 (V): N 123.181 123.181 120.544 2.637 RESID 51 (V): HA 3.948 3.948 4.598 -0.650 RESID 51 (V): CA 59.724 59.724 59.129 0.595 RESID 51 (V): CB 33.605 33.605 32.098 1.507 RESID 51 (V): H 8.513 8.513 7.933 0.580 RESID 52 (P): HA 4.305 4.305 4.347 -0.042 RESID 52 (P): C 176.607 176.607 176.064 0.543 RESID 52 (P): CA 63.950 63.950 62.014 1.937 RESID 52 (P): CB 32.163 32.163 32.446 -0.283 RESID 53 (A): N 123.771 123.771 119.715 4.056 RESID 53 (A): HA 3.720 3.720 4.171 -0.451 RESID 53 (A): C 176.409 176.409 176.612 -0.203 RESID 53 (A): CA 54.742 54.742 52.501 2.241 RESID 53 (A): CB 18.948 18.948 18.995 -0.047 RESID 53 (A): H 7.926 7.926 8.307 -0.381 RESID 54 (D): N 111.152 111.152 117.969 -6.817 RESID 54 (D): HA 4.621 4.621 4.632 -0.011 RESID 54 (D): C 175.823 175.823 175.331 0.492 RESID 54 (D): CA 52.744 52.744 53.837 -1.093 RESID 54 (D): CB 39.861 39.861 41.004 -1.143 RESID 54 (D): H 8.106 8.106 7.942 0.164 RESID 55 (L): N 121.263 121.263 121.917 -0.654 RESID 55 (L): HA 4.351 4.351 4.390 -0.039 RESID 55 (L): C 177.459 177.459 176.462 0.997 RESID 55 (L): CA 55.472 55.472 55.860 -0.388 RESID 55 (L): CB 43.593 43.593 42.520 1.073 RESID 55 (L): H 7.295 7.295 7.869 -0.574 RESID 56 (T): N 114.222 114.222 115.644 -1.422 RESID 56 (T): HA 5.233 5.233 4.662 0.571 RESID 56 (T): C 176.538 176.538 175.554 0.984 RESID 56 (T): CA 60.318 60.318 60.567 -0.249 RESID 56 (T): CB 71.303 71.303 71.000 0.303 RESID 56 (T): H 8.476 8.476 8.016 0.460 RESID 57 (V): N 122.331 122.331 120.702 1.629 RESID 57 (V): HA 3.738 3.738 3.989 -0.251 RESID 57 (V): C 178.743 178.743 178.175 0.568 RESID 57 (V): CA 66.797 66.797 66.129 0.668 RESID 57 (V): CB 31.801 31.801 31.891 -0.090 RESID 57 (V): H 8.806 8.806 7.963 0.843 RESID 58 (G): N 105.470 105.470 105.273 0.197 RESID 58 (G): C 176.924 176.924 176.321 0.603 RESID 58 (G): CA 47.317 47.317 47.042 0.275 RESID 58 (G): H 9.381 9.381 7.986 1.395 RESID 59 (Q): N 121.492 121.492 119.147 2.345 RESID 59 (Q): HA 4.166 4.166 4.339 -0.173 RESID 59 (Q): C 178.605 178.605 177.468 1.137 RESID 59 (Q): CA 58.764 58.764 57.280 1.484 RESID 59 (Q): CB 29.129 29.129 29.076 0.053 RESID 59 (Q): H 8.027 8.027 7.804 0.223 RESID 60 (F): N 122.595 122.595 120.993 1.602 RESID 60 (F): HA 4.291 4.291 4.325 -0.034 RESID 60 (F): C 176.690 176.690 177.188 -0.498 RESID 60 (F): CA 61.502 61.502 60.159 1.343 RESID 60 (F): CB 39.155 39.155 39.431 -0.276 RESID 60 (F): H 8.522 8.522 7.860 0.662 RESID 61 (V): N 118.720 118.720 120.093 -1.373 RESID 61 (V): HA 3.070 3.070 3.152 -0.082 RESID 61 (V): C 176.872 176.872 176.891 -0.019 RESID 61 (V): CA 67.040 67.040 66.663 0.377 RESID 61 (V): CB 31.119 31.119 31.283 -0.164 RESID 61 (V): H 8.705 8.705 8.373 0.332 RESID 62 (Y): N 118.462 118.462 118.342 0.120 RESID 62 (Y): HA 3.987 3.987 4.073 -0.086 RESID 62 (Y): C 177.325 177.325 175.888 1.437 RESID 62 (Y): CA 61.685 61.685 60.341 1.344 RESID 62 (Y): CB 37.906 37.906 37.747 0.159 RESID 62 (Y): H 7.373 7.373 7.926 -0.553 RESID 63 (V): N 119.137 119.137 116.229 2.908 RESID 63 (V): HA 3.342 3.342 3.229 0.113 RESID 63 (V): C 178.326 178.326 177.425 0.901 RESID 63 (V): CA 66.615 66.615 64.428 2.187 RESID 63 (V): CB 31.157 31.157 31.834 -0.677 RESID 63 (V): H 7.376 7.376 7.643 -0.267 RESID 64 (I): N 118.858 118.858 120.466 -1.608 RESID 64 (I): HA 3.279 3.279 3.763 -0.484 RESID 64 (I): C 177.653 177.653 178.297 -0.644 RESID 64 (I): CA 63.682 63.682 61.117 2.565 RESID 64 (I): CB 36.150 36.150 35.940 0.210 RESID 64 (I): H 7.366 7.366 7.649 -0.283 RESID 65 (R): N 118.729 118.729 118.673 0.056 RESID 65 (R): HA 3.397 3.397 4.022 -0.625 RESID 65 (R): C 178.284 178.284 177.391 0.893 RESID 65 (R): CA 60.078 60.078 57.811 2.267 RESID 65 (R): CB 30.022 30.022 29.795 0.227 RESID 65 (R): H 8.463 8.463 8.415 0.048 RESID 66 (K): N 116.643 116.643 118.388 -1.745 RESID 66 (K): HA 3.951 3.951 4.178 -0.227 RESID 66 (K): C 178.989 178.989 178.324 0.665 RESID 66 (K): CA 58.347 58.347 58.346 0.001 RESID 66 (K): CB 31.938 31.938 32.507 -0.569 RESID 66 (K): H 7.536 7.536 7.504 0.032 RESID 67 (R): N 119.051 119.051 118.464 0.587 RESID 67 (R): HA 4.104 4.104 4.100 0.004 RESID 67 (R): C 178.122 178.122 178.374 -0.252 RESID 67 (R): CA 58.182 58.182 58.617 -0.435 RESID 67 (R): CB 30.273 30.273 30.644 -0.371 RESID 67 (R): H 7.783 7.783 7.623 0.160 RESID 68 (I): N 112.456 112.456 112.405 0.051 RESID 68 (I): HA 4.223 4.223 4.321 -0.098 RESID 68 (I): C 174.568 174.568 175.191 -0.623 RESID 68 (I): CA 61.502 61.502 60.501 1.002 RESID 68 (I): CB 38.643 38.643 38.265 0.378 RESID 68 (I): H 7.675 7.675 7.184 0.491 RESID 69 (M): N 118.509 118.509 114.373 4.136 RESID 69 (M): HA 3.982 3.982 4.132 -0.150 RESID 69 (M): C 175.482 175.482 174.820 0.662 RESID 69 (M): CA 55.811 55.811 55.952 -0.141 RESID 69 (M): CB 29.392 29.392 30.261 -0.869 RESID 69 (M): H 7.805 7.805 7.565 0.240 RESID 70 (L): N 121.952 121.952 120.491 1.461 RESID 70 (L): HA 4.603 4.603 4.257 0.346 RESID 70 (L): CA 52.560 52.560 54.481 -1.921 RESID 70 (L): CB 44.045 44.045 41.678 2.367 RESID 70 (L): H 7.493 7.493 7.529 -0.036 RESID 71 (P): HA 4.678 4.678 4.810 -0.132 RESID 71 (P): CA 62.124 62.124 61.042 1.081 RESID 71 (P): CB 31.307 31.307 31.081 0.226 RESID 72 (P): HA 4.123 4.123 4.407 -0.284 RESID 72 (P): C 177.052 177.052 176.520 0.532 RESID 72 (P): CA 64.924 64.924 64.241 0.683 RESID 72 (P): CB 32.049 32.049 32.044 0.005 RESID 73 (E): N 115.091 115.091 117.430 -2.339 RESID 73 (E): HA 4.181 4.181 4.342 -0.161 RESID 73 (E): C 176.459 176.459 176.632 -0.173 RESID 73 (E): CA 57.774 57.774 56.383 1.391 RESID 73 (E): CB 28.321 28.321 29.189 -0.868 RESID 73 (E): H 9.065 9.065 8.690 0.375 RESID 74 (K): N 121.755 121.755 119.209 2.546 RESID 74 (K): HA 4.520 4.520 4.590 -0.070 RESID 74 (K): C 174.789 174.789 174.334 0.455 RESID 74 (K): CA 54.789 54.789 54.883 -0.094 RESID 74 (K): CB 32.882 32.882 35.793 -2.911 RESID 74 (K): H 7.797 7.797 7.567 0.230 RESID 75 (A): N 127.848 127.848 121.007 6.841 RESID 75 (A): HA 4.072 4.072 4.710 -0.638 RESID 75 (A): C 175.710 175.710 175.395 0.315 RESID 75 (A): CA 52.226 52.226 51.159 1.067 RESID 75 (A): CB 20.956 20.956 22.104 -1.148 RESID 75 (A): H 8.410 8.410 8.388 0.022 RESID 76 (I): N 114.298 114.298 120.252 -5.954 RESID 76 (I): HA 4.593 4.593 4.756 -0.164 RESID 76 (I): C 172.379 172.379 173.708 -1.329 RESID 76 (I): CA 59.699 59.699 61.526 -1.827 RESID 76 (I): CB 41.218 41.218 40.608 0.611 RESID 76 (I): H 7.193 7.193 7.934 -0.741 RESID 77 (F): N 124.094 124.094 126.833 -2.739 RESID 77 (F): HA 4.556 4.556 4.872 -0.316 RESID 77 (F): C 174.359 174.359 174.843 -0.484 RESID 77 (F): CA 56.596 56.596 56.197 0.399 RESID 77 (F): CB 42.370 42.370 41.736 0.634 RESID 77 (F): H 8.931 8.931 9.392 -0.461 RESID 78 (I): N 117.724 117.724 122.700 -4.976 RESID 78 (I): HA 5.233 5.233 4.926 0.307 RESID 78 (I): C 173.334 173.334 174.966 -1.632 RESID 78 (I): CA 58.130 58.130 60.602 -2.472 RESID 78 (I): CB 39.360 39.360 38.050 1.310 RESID 78 (I): H 8.025 8.025 8.844 -0.819 RESID 79 (F): N 121.084 121.084 127.463 -6.379 RESID 79 (F): HA 5.365 5.365 5.198 0.167 RESID 79 (F): C 176.270 176.270 174.975 1.295 RESID 79 (F): CA 55.948 55.948 55.969 -0.021 RESID 79 (F): CB 42.763 42.763 42.093 0.671 RESID 79 (F): H 9.210 9.210 8.984 0.226 RESID 80 (V): N 117.974 117.974 123.460 -5.486 RESID 80 (V): HA 4.520 4.520 4.367 0.153 RESID 80 (V): C 175.699 175.699 174.846 0.853 RESID 80 (V): CA 60.484 60.484 61.473 -0.989 RESID 80 (V): CB 34.263 34.263 32.124 2.139 RESID 80 (V): H 8.832 8.832 8.948 -0.116 RESID 81 (N): N 127.615 127.615 123.994 3.621 RESID 81 (N): HA 4.339 4.339 4.511 -0.172 RESID 81 (N): C 174.036 174.036 174.169 -0.133 RESID 81 (N): CA 55.231 55.231 54.018 1.213 RESID 81 (N): CB 37.408 37.408 37.847 -0.439 RESID 81 (N): H 9.689 9.689 8.927 0.762 RESID 82 (D): N 112.699 112.699 111.364 1.335 RESID 82 (D): HA 4.135 4.135 4.207 -0.072 RESID 82 (D): C 174.560 174.560 174.947 -0.387 RESID 82 (D): CA 55.638 55.638 55.493 0.145 RESID 82 (D): CB 39.564 39.564 39.164 0.400 RESID 82 (D): H 8.772 8.772 8.488 0.284 RESID 83 (T): N 112.567 112.567 114.038 -1.471 RESID 83 (T): HA 4.715 4.715 4.723 -0.008 RESID 83 (T): C 172.200 172.200 173.224 -1.024 RESID 83 (T): CA 60.868 60.868 61.296 -0.428 RESID 83 (T): CB 72.206 72.206 71.243 0.963 RESID 83 (T): H 8.080 8.080 7.322 0.758 RESID 84 (L): N 125.810 125.810 129.534 -3.724 RESID 84 (L): HA 5.127 5.127 5.143 -0.016 RESID 84 (L): CA 51.927 51.927 51.980 -0.053 RESID 84 (L): CB 42.779 42.779 43.258 -0.479 RESID 84 (L): H 8.520 8.520 8.723 -0.203 RESID 85 (P): HA 4.835 4.835 4.777 0.058 RESID 85 (P): CA 60.910 60.910 61.306 -0.396 RESID 85 (P): CB 30.852 30.852 31.037 -0.185 RESID 86 (P): HA 4.577 4.577 4.540 0.037 RESID 86 (P): C 177.830 177.830 176.733 1.097 RESID 86 (P): CA 62.424 62.424 62.467 -0.043 RESID 86 (P): CB 31.910 31.910 32.249 -0.340 RESID 87 (T): N 114.642 114.642 107.742 6.900 RESID 87 (T): HA 3.802 3.802 4.345 -0.543 RESID 87 (T): C 175.702 175.702 175.972 -0.270 RESID 87 (T): CA 65.079 65.079 64.286 0.793 RESID 87 (T): CB 68.818 68.818 68.933 -0.115 RESID 87 (T): H 8.291 8.291 8.055 0.236 RESID 88 (A): N 119.706 119.706 122.950 -3.244 RESID 88 (A): HA 4.420 4.420 4.303 0.117 RESID 88 (A): C 177.690 177.690 178.201 -0.511 RESID 88 (A): CA 52.118 52.118 52.445 -0.327 RESID 88 (A): CB 19.334 19.334 17.395 1.939 RESID 88 (A): H 8.031 8.031 8.113 -0.082 RESID 89 (A): N 120.388 120.388 122.241 -1.853 RESID 89 (A): HA 4.179 4.179 4.348 -0.169 RESID 89 (A): C 176.520 176.520 176.540 -0.020 RESID 89 (A): CA 52.454 52.454 51.155 1.299 RESID 89 (A): CB 19.301 19.301 17.174 2.127 RESID 89 (A): H 7.465 7.465 8.050 -0.585 RESID 90 (L): N 119.307 119.307 122.119 -2.812 RESID 90 (L): HA 4.490 4.490 3.971 0.519 RESID 90 (L): C 179.555 179.555 178.011 1.544 RESID 90 (L): CA 54.578 54.578 56.154 -1.576 RESID 90 (L): CB 42.689 42.689 41.885 0.804 RESID 90 (L): H 8.458 8.458 8.430 0.028 RESID 91 (M): N 121.586 121.586 124.366 -2.780 RESID 91 (M): HA 4.231 4.231 3.962 0.269 RESID 91 (M): C 178.860 178.860 178.686 0.174 RESID 91 (M): CA 56.938 56.938 57.868 -0.930 RESID 91 (M): CB 29.372 29.372 30.981 -1.609 RESID 91 (M): H 9.203 9.203 8.536 0.667 RESID 92 (S): N 112.826 112.826 115.252 -2.426 RESID 92 (S): HA 3.978 3.978 4.151 -0.173 RESID 92 (S): C 176.318 176.318 176.275 0.043 RESID 92 (S): CA 60.871 60.871 61.246 -0.375 RESID 92 (S): CB 61.575 61.575 62.902 -1.327 RESID 92 (S): H 8.717 8.717 8.413 0.304 RESID 93 (A): N 126.735 126.735 123.234 3.501 RESID 93 (A): HA 4.357 4.357 4.349 0.008 RESID 93 (A): C 180.789 180.789 178.881 1.908 RESID 93 (A): CA 54.841 54.841 54.252 0.589 RESID 93 (A): CB 18.603 18.603 18.592 0.011 RESID 93 (A): H 7.058 7.058 7.790 -0.732 RESID 94 (I): N 118.720 118.720 116.919 1.801 RESID 94 (I): HA 4.063 4.063 4.015 0.048 RESID 94 (I): C 178.326 178.326 177.651 0.675 RESID 94 (I): CA 62.755 62.755 62.670 0.085 RESID 94 (I): CB 36.410 36.410 37.623 -1.213 RESID 94 (I): H 7.872 7.872 7.638 0.234 RESID 95 (Y): N 120.697 120.697 118.656 2.041 RESID 95 (Y): HA 4.007 4.007 4.199 -0.192 RESID 95 (Y): C 176.022 176.022 175.678 0.344 RESID 95 (Y): CA 62.187 62.187 59.768 2.419 RESID 95 (Y): CB 39.093 39.093 38.602 0.491 RESID 95 (Y): H 8.841 8.841 8.261 0.580 RESID 96 (Q): N 114.982 114.982 117.583 -2.601 RESID 96 (Q): HA 3.778 3.778 4.047 -0.269 RESID 96 (Q): C 177.250 177.250 176.155 1.095 RESID 96 (Q): CA 58.719 58.719 56.260 2.459 RESID 96 (Q): CB 28.286 28.286 29.412 -1.126 RESID 96 (Q): H 7.757 7.757 7.765 -0.008 RESID 97 (E): N 114.340 114.340 117.990 -3.650 RESID 97 (E): HA 4.099 4.099 4.305 -0.206 RESID 97 (E): C 178.140 178.140 176.875 1.265 RESID 97 (E): CA 57.886 57.886 56.545 1.341 RESID 97 (E): CB 31.589 31.589 31.136 0.453 RESID 97 (E): H 7.117 7.117 7.613 -0.496 RESID 98 (H): N 113.377 113.377 117.497 -4.120 RESID 98 (H): HA 4.829 4.829 4.710 0.119 RESID 98 (H): C 175.856 175.856 174.449 1.407 RESID 98 (H): CA 56.738 56.738 54.169 2.569 RESID 98 (H): CB 32.930 32.930 31.004 1.926 RESID 98 (H): H 8.247 8.247 7.892 0.355 RESID 99 (K): N 120.905 120.905 118.875 2.030 RESID 99 (K): HA 3.994 3.994 4.220 -0.226 RESID 99 (K): C 174.832 174.832 175.924 -1.092 RESID 99 (K): CA 57.693 57.693 56.257 1.436 RESID 99 (K): CB 31.703 31.703 32.822 -1.119 RESID 99 (K): H 8.065 8.065 7.498 0.567 RESID 100 (D): N 124.188 124.188 118.453 5.735 RESID 100 (D): HA 4.765 4.765 4.922 -0.157 RESID 100 (D): C 177.692 177.692 176.053 1.639 RESID 100 (D): CA 54.030 54.030 52.385 1.645 RESID 100 (D): CB 43.429 43.429 43.937 -0.508 RESID 100 (D): H 9.027 9.027 8.227 0.800 RESID 101 (K): N 125.898 125.898 118.971 6.927 RESID 101 (K): HA 4.239 4.239 4.100 0.139 RESID 101 (K): C 178.053 178.053 178.042 0.011 RESID 101 (K): CA 59.482 59.482 59.145 0.337 RESID 101 (K): CB 32.821 32.821 32.532 0.289 RESID 101 (K): H 8.678 8.678 8.754 -0.075 RESID 102 (D): N 119.326 119.326 115.073 4.253 RESID 102 (D): HA 4.127 4.127 4.391 -0.264 RESID 102 (D): C 176.833 176.833 177.831 -0.998 RESID 102 (D): CA 54.666 54.666 55.435 -0.769 RESID 102 (D): CB 39.848 39.848 41.107 -1.259 RESID 102 (D): H 10.276 10.276 8.589 1.687 RESID 103 (G): N 106.059 106.059 106.660 -0.601 RESID 103 (G): C 174.655 174.655 173.755 0.900 RESID 103 (G): CA 45.319 45.319 45.477 -0.158 RESID 103 (G): H 8.173 8.173 8.323 -0.150 RESID 104 (F): N 121.781 121.781 119.836 1.945 RESID 104 (F): HA 4.682 4.682 4.892 -0.210 RESID 104 (F): C 174.830 174.830 174.805 0.025 RESID 104 (F): CA 59.377 59.377 59.134 0.243 RESID 104 (F): CB 39.938 39.938 40.890 -0.952 RESID 104 (F): H 9.600 9.600 8.188 1.412 RESID 105 (L): N 119.929 119.929 118.350 1.579 RESID 105 (L): HA 4.897 4.897 4.559 0.338 RESID 105 (L): C 173.947 173.947 175.046 -1.099 RESID 105 (L): CA 53.463 53.463 53.554 -0.091 RESID 105 (L): CB 45.066 45.066 45.081 -0.015 RESID 105 (L): H 8.376 8.376 8.741 -0.365 RESID 106 (Y): N 127.637 127.637 118.828 8.809 RESID 106 (Y): HA 4.992 4.992 4.947 0.045 RESID 106 (Y): C 176.099 176.099 174.505 1.594 RESID 106 (Y): CA 58.893 58.893 57.081 1.812 RESID 106 (Y): CB 38.140 38.140 39.080 -0.940 RESID 106 (Y): H 9.124 9.124 8.712 0.412 RESID 107 (V): N 121.630 121.630 121.315 0.315 RESID 107 (V): HA 5.135 5.135 4.519 0.616 RESID 107 (V): C 175.722 175.722 174.588 1.134 RESID 107 (V): CA 59.587 59.587 59.895 -0.308 RESID 107 (V): CB 34.787 34.787 34.581 0.206 RESID 107 (V): H 9.560 9.560 8.618 0.942 RESID 108 (T): N 119.845 119.845 115.660 4.185 RESID 108 (T): HA 6.155 6.155 5.399 0.756 RESID 108 (T): C 174.158 174.158 173.314 0.844 RESID 108 (T): CA 59.869 59.869 61.670 -1.801 RESID 108 (T): CB 72.268 72.268 71.994 0.274 RESID 108 (T): H 9.061 9.061 8.041 1.020 RESID 109 (Y): N 119.706 119.706 121.006 -1.300 RESID 109 (Y): HA 6.332 6.332 5.746 0.586 RESID 109 (Y): C 173.366 173.366 173.193 0.173 RESID 109 (Y): CA 54.655 54.655 55.414 -0.759 RESID 109 (Y): CB 42.250 42.250 41.309 0.941 RESID 109 (Y): H 8.461 8.461 9.204 -0.743 RESID 110 (S): N 112.907 112.907 117.825 -4.918 RESID 110 (S): HA 4.745 4.745 5.024 -0.279 RESID 110 (S): C 173.692 173.692 174.895 -1.203 RESID 110 (S): CA 56.044 56.044 55.374 0.670 RESID 110 (S): CB 66.177 66.177 66.039 0.138 RESID 110 (S): H 9.089 9.089 8.936 0.153 RESID 111 (G): N 111.054 111.054 110.080 0.974 RESID 111 (G): C 173.331 173.331 173.594 -0.263 RESID 111 (G): CA 45.341 45.341 45.182 0.159 RESID 111 (G): H 8.443 8.443 8.756 -0.313 RESID 112 (E): N 118.801 118.801 119.979 -1.178 RESID 112 (E): HA 4.660 4.660 4.496 0.164 RESID 112 (E): C 174.538 174.538 175.324 -0.786 RESID 112 (E): CA 55.642 55.642 55.053 0.589 RESID 112 (E): CB 32.930 32.930 31.031 1.899 RESID 112 (E): H 8.413 8.413 7.640 0.773 RESID 113 (N): N 118.152 118.152 124.135 -5.983 RESID 113 (N): HA 4.187 4.187 4.535 -0.348 RESID 113 (N): C 175.011 175.011 174.062 0.949 RESID 113 (N): CA 51.910 51.910 51.804 0.106 RESID 113 (N): CB 36.865 36.865 35.783 1.082 RESID 113 (N): H 8.207 8.207 8.509 -0.302 RESID 114 (T): N 112.887 112.887 115.617 -2.730 RESID 114 (T): HA 4.190 4.190 4.639 -0.449 RESID 114 (T): C 173.575 173.575 173.074 0.501 RESID 114 (T): CA 61.149 61.149 61.118 0.030 RESID 114 (T): CB 69.859 69.859 70.611 -0.752 RESID 114 (T): H 7.411 7.411 7.632 -0.221 RESID 115 (F): N 121.474 121.474 118.956 2.518 RESID 115 (F): HA 4.451 4.451 4.620 -0.169 RESID 115 (F): C 175.078 175.078 175.240 -0.162 RESID 115 (F): CA 57.681 57.681 56.322 1.359 RESID 115 (F): CB 39.569 39.569 38.361 1.208 RESID 115 (F): H 8.021 8.021 7.735 0.286 N HA C CA CB H RESID 2 (K): 5.352 -0.298 0.186 -0.012 -0.824 0.131 RESID 3 (S): 2.247 0.060 1.137 -0.295 -0.079 0.476 RESID 4 (T): 13.574 0.109 -0.510 -0.488 0.237 1.633 RESID 5 (F): 1.010 -0.062 1.214 3.220 2.112 0.229 RESID 6 (K): -2.540 0.258 0.832 2.933 1.335 0.726 RESID 7 (S): -2.466 0.039 0.364 0.150 1.074 -0.209 RESID 8 (E): 2.473 -0.371 0.282 0.357 0.172 0.363 RESID 9 (Y): -0.490 0.125 ----- 0.063 2.789 0.292 RESID 10 (P): ----- 0.117 0.221 0.422 0.362 ----- RESID 11 (F): 3.711 -0.274 -1.029 0.831 0.705 0.726 RESID 12 (E): -2.973 -0.016 0.915 0.231 -0.272 0.644 RESID 13 (K): 0.641 0.253 0.006 -0.794 1.077 -1.026 RESID 14 (R): 1.351 0.112 -1.461 2.913 3.484 0.057 RESID 15 (K): 0.122 0.317 -1.413 -1.701 1.042 0.940 RESID 16 (A): -4.239 -0.064 1.543 -0.308 0.256 -0.371 RESID 17 (E): 2.126 0.708 -0.592 -1.060 -0.714 -0.538 RESID 18 (S): 3.860 -0.777 1.605 1.538 -3.438 0.427 RESID 19 (E): 2.085 -0.154 0.702 0.873 -0.381 -0.278 RESID 20 (R): 5.424 -0.285 1.373 1.534 -0.214 0.276 RESID 21 (I): -1.171 -0.024 -0.646 0.686 0.512 -0.176 RESID 22 (A): 1.169 -0.103 1.601 0.648 -0.628 0.142 RESID 23 (D): -2.307 -0.162 -0.326 1.538 0.343 -0.304 RESID 24 (R): -1.646 -0.200 -0.319 -0.222 -0.120 -0.050 RESID 25 (F): -0.286 0.090 ----- 0.113 0.238 1.123 RESID 26 (P): ----- 0.105 0.961 0.418 -0.199 ----- RESID 27 (N): -2.861 -0.010 0.470 -0.016 0.217 -0.166 RESID 28 (R): -2.266 -0.103 -0.845 -1.152 -0.598 0.190 RESID 29 (I): 1.546 0.374 ----- -1.629 -0.206 0.675 RESID 30 (P): ----- 0.381 -1.178 -0.521 0.870 ----- RESID 31 (V): 3.552 0.306 0.486 1.369 -0.144 0.078 RESID 32 (I): 3.289 0.246 -0.184 -3.016 -2.396 0.229 RESID 33 (C): 1.113 1.005 -0.459 -2.003 0.584 0.353 RESID 34 (E): -3.291 0.224 0.157 -0.464 1.560 0.082 RESID 35 (K): 0.274 -1.161 0.984 2.638 -0.930 0.431 RESID 36 (A): -0.383 0.098 1.356 -0.567 -0.498 0.613 RESID 37 (E): 6.000 -0.205 0.228 1.562 0.337 0.166 RESID 38 (K): -4.295 0.089 -1.427 -0.805 -0.591 0.446 RESID 39 (S): -1.030 -0.018 0.475 -0.764 1.122 -0.408 RESID 40 (D): 7.624 -0.023 -0.921 -0.384 -1.734 0.157 RESID 41 (I): 3.118 0.175 ----- 0.299 2.262 0.375 RESID 42 (P): ----- -0.194 -0.729 1.305 0.676 ----- RESID 43 (E): -3.905 0.129 -0.968 -0.793 0.686 -0.089 RESID 44 (I): 2.083 0.134 -1.652 0.290 0.677 -0.154 RESID 45 (D): 0.918 -0.179 -0.573 -1.455 -0.972 -0.266 RESID 46 (K): 5.983 -0.456 ----- 1.355 -0.132 -0.337 RESID 47 (R): 4.073 0.333 -1.411 0.100 2.432 0.066 RESID 48 (K): -0.623 0.586 -0.186 -1.176 0.480 -0.808 RESID 49 (Y): -1.349 0.052 -0.381 0.385 1.764 -0.003 RESID 50 (L): -3.420 0.067 0.186 -0.821 0.081 0.023 RESID 51 (V): 2.637 -0.650 ----- 0.595 1.507 0.580 RESID 52 (P): ----- -0.042 0.543 1.937 -0.283 ----- RESID 53 (A): 4.056 -0.451 -0.203 2.241 -0.047 -0.381 RESID 54 (D): -6.817 -0.011 0.492 -1.093 -1.143 0.164 RESID 55 (L): -0.654 -0.039 0.997 -0.388 1.073 -0.574 RESID 56 (T): -1.422 0.571 0.984 -0.249 0.303 0.460 RESID 57 (V): 1.629 -0.251 0.568 0.668 -0.090 0.843 RESID 58 (G): 0.197 ----- 0.603 0.275 ----- 1.395 RESID 59 (Q): 2.345 -0.173 1.137 1.484 0.053 0.223 RESID 60 (F): 1.602 -0.034 -0.498 1.343 -0.276 0.662 RESID 61 (V): -1.373 -0.082 -0.019 0.377 -0.164 0.332 RESID 62 (Y): 0.120 -0.086 1.437 1.344 0.159 -0.553 RESID 63 (V): 2.908 0.113 0.901 2.187 -0.677 -0.267 RESID 64 (I): -1.608 -0.484 -0.644 2.565 0.210 -0.283 RESID 65 (R): 0.056 -0.625 0.893 2.267 0.227 0.048 RESID 66 (K): -1.745 -0.227 0.665 0.001 -0.569 0.032 RESID 67 (R): 0.587 0.004 -0.252 -0.435 -0.371 0.160 RESID 68 (I): 0.051 -0.098 -0.623 1.002 0.378 0.491 RESID 69 (M): 4.136 -0.150 0.662 -0.141 -0.869 0.240 RESID 70 (L): 1.461 0.346 ----- -1.921 2.367 -0.036 RESID 71 (P): ----- -0.132 ----- 1.081 0.226 ----- RESID 72 (P): ----- -0.284 0.532 0.683 0.005 ----- RESID 73 (E): -2.339 -0.161 -0.173 1.391 -0.868 0.375 RESID 74 (K): 2.546 -0.070 0.455 -0.094 -2.911 0.230 RESID 75 (A): 6.841 -0.638 0.315 1.067 -1.148 0.022 RESID 76 (I): -5.954 -0.164 -1.329 -1.827 0.611 -0.741 RESID 77 (F): -2.739 -0.316 -0.484 0.399 0.634 -0.461 RESID 78 (I): -4.976 0.307 -1.632 -2.472 1.310 -0.819 RESID 79 (F): -6.379 0.167 1.295 -0.021 0.671 0.226 RESID 80 (V): -5.486 0.153 0.853 -0.989 2.139 -0.116 RESID 81 (N): 3.621 -0.172 -0.133 1.213 -0.439 0.762 RESID 82 (D): 1.335 -0.072 -0.387 0.145 0.400 0.284 RESID 83 (T): -1.471 -0.008 -1.024 -0.428 0.963 0.758 RESID 84 (L): -3.724 -0.016 ----- -0.053 -0.479 -0.203 RESID 85 (P): ----- 0.058 ----- -0.396 -0.185 ----- RESID 86 (P): ----- 0.037 1.097 -0.043 -0.340 ----- RESID 87 (T): 6.900 -0.543 -0.270 0.793 -0.115 0.236 RESID 88 (A): -3.244 0.117 -0.511 -0.327 1.939 -0.082 RESID 89 (A): -1.853 -0.169 -0.020 1.299 2.127 -0.585 RESID 90 (L): -2.812 0.519 1.544 -1.576 0.804 0.028 RESID 91 (M): -2.780 0.269 0.174 -0.930 -1.609 0.667 RESID 92 (S): -2.426 -0.173 0.043 -0.375 -1.327 0.304 RESID 93 (A): 3.501 0.008 1.908 0.589 0.011 -0.732 RESID 94 (I): 1.801 0.048 0.675 0.085 -1.213 0.234 RESID 95 (Y): 2.041 -0.192 0.344 2.419 0.491 0.580 RESID 96 (Q): -2.601 -0.269 1.095 2.459 -1.126 -0.008 RESID 97 (E): -3.650 -0.206 1.265 1.341 0.453 -0.496 RESID 98 (H): -4.120 0.119 1.407 2.569 1.926 0.355 RESID 99 (K): 2.030 -0.226 -1.092 1.436 -1.119 0.567 RESID 100 (D): 5.735 -0.157 1.639 1.645 -0.508 0.800 RESID 101 (K): 6.927 0.139 0.011 0.337 0.289 -0.075 RESID 102 (D): 4.253 -0.264 -0.998 -0.769 -1.259 1.687 RESID 103 (G): -0.601 ----- 0.900 -0.158 ----- -0.150 RESID 104 (F): 1.945 -0.210 0.025 0.243 -0.952 1.412 RESID 105 (L): 1.579 0.338 -1.099 -0.091 -0.015 -0.365 RESID 106 (Y): 8.809 0.045 1.594 1.812 -0.940 0.412 RESID 107 (V): 0.315 0.616 1.134 -0.308 0.206 0.942 RESID 108 (T): 4.185 0.756 0.844 -1.801 0.274 1.020 RESID 109 (Y): -1.300 0.586 0.173 -0.759 0.941 -0.743 RESID 110 (S): -4.918 -0.279 -1.203 0.670 0.138 0.153 RESID 111 (G): 0.974 ----- -0.263 0.159 ----- -0.313 RESID 112 (E): -1.178 0.164 -0.786 0.589 1.899 0.773 RESID 113 (N): -5.983 -0.348 0.949 0.106 1.082 -0.302 RESID 114 (T): -2.730 -0.449 0.501 0.030 -0.752 -0.221 RESID 115 (F): 2.518 -0.169 -0.162 1.359 1.208 0.286 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 106 Average Difference: -0.452 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 118 Average Difference: 0.012 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 105 Average Difference: -0.168 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 115 Average Difference: -0.301 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 112 Average Difference: -0.153 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 106 Average Difference: -0.163 +/- 0.522 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.241 2.169 RESID 1 (M): HA 4.455 4.455 4.841 -0.386 RESID 1 (M): C 175.655 175.655 175.490 0.165 RESID 1 (M): CA 55.438 55.438 54.926 0.512 RESID 1 (M): CB 33.126 33.126 34.484 -1.358 RESID 1 (M): H 8.425 8.425 8.794 -0.369 RESID 2 (K): N 123.656 123.656 119.265 4.391 RESID 2 (K): HA 4.326 4.326 4.699 -0.373 RESID 2 (K): C 176.266 176.266 176.784 -0.518 RESID 2 (K): CA 56.348 56.348 56.089 0.259 RESID 2 (K): CB 33.219 33.219 33.574 -0.355 RESID 2 (K): H 8.512 8.512 8.342 0.170 RESID 3 (S): N 118.350 118.350 115.175 3.175 RESID 3 (S): HA 4.631 4.631 4.401 0.230 RESID 3 (S): C 175.421 175.421 174.766 0.655 RESID 3 (S): CA 57.629 57.629 59.383 -1.754 RESID 3 (S): CB 64.079 64.079 63.972 0.107 RESID 3 (S): H 8.426 8.426 8.210 0.216 RESID 4 (T): N 127.775 127.775 111.015 16.760 RESID 4 (T): HA 4.482 4.482 4.344 0.138 RESID 4 (T): C 174.680 174.680 174.847 -0.167 RESID 4 (T): CA 62.001 62.001 63.214 -1.213 RESID 4 (T): CB 70.137 70.137 69.595 0.542 RESID 4 (T): H 9.971 9.971 8.381 1.590 RESID 5 (F): N 123.021 123.021 123.043 -0.022 RESID 5 (F): HA 4.125 4.125 4.315 -0.190 RESID 5 (F): C 177.064 177.064 176.052 1.012 RESID 5 (F): CA 63.041 63.041 61.044 1.997 RESID 5 (F): CB 40.828 40.828 39.127 1.702 RESID 5 (F): H 8.863 8.863 8.587 0.276 RESID 6 (K): N 114.006 114.006 118.901 -4.895 RESID 6 (K): HA 3.916 3.916 3.707 0.209 RESID 6 (K): C 177.535 177.535 177.087 0.448 RESID 6 (K): CA 60.026 60.026 57.740 2.286 RESID 6 (K): CB 33.611 33.611 32.321 1.290 RESID 6 (K): H 8.661 8.661 8.179 0.482 RESID 7 (S): N 111.149 111.149 114.265 -3.116 RESID 7 (S): HA 4.275 4.275 4.237 0.038 RESID 7 (S): C 175.689 175.689 175.608 0.081 RESID 7 (S): CA 60.007 60.007 60.224 -0.216 RESID 7 (S): CB 63.759 63.759 62.814 0.945 RESID 7 (S): H 7.552 7.552 8.054 -0.502 RESID 8 (E): N 122.296 122.296 121.319 0.977 RESID 8 (E): HA 3.818 3.818 4.122 -0.304 RESID 8 (E): C 176.068 176.068 176.856 -0.788 RESID 8 (E): CA 58.137 58.137 58.446 -0.309 RESID 8 (E): CB 30.965 30.965 30.076 0.889 RESID 8 (E): H 7.924 7.924 7.926 -0.002 RESID 9 (Y): N 115.131 115.131 114.841 0.290 RESID 9 (Y): HA 5.066 5.066 4.977 0.089 RESID 9 (Y): CA 53.958 53.958 53.727 0.231 RESID 9 (Y): CB 41.055 41.055 38.058 2.997 RESID 9 (Y): H 7.052 7.052 6.777 0.275 RESID 10 (P): HA 4.708 4.708 4.579 0.129 RESID 10 (P): C 177.384 177.384 177.144 0.240 RESID 10 (P): CA 62.279 62.279 61.845 0.434 RESID 10 (P): CB 33.087 33.087 32.727 0.360 RESID 11 (F): N 125.307 125.307 121.446 3.861 RESID 11 (F): HA 3.883 3.883 4.217 -0.334 RESID 11 (F): C 176.157 176.157 177.286 -1.129 RESID 11 (F): CA 63.156 63.156 62.290 0.866 RESID 11 (F): CB 39.935 39.935 39.246 0.689 RESID 11 (F): H 9.385 9.385 8.661 0.724 RESID 12 (E): N 115.356 115.356 118.116 -2.760 RESID 12 (E): HA 3.857 3.857 4.086 -0.229 RESID 12 (E): C 179.598 179.598 179.293 0.305 RESID 12 (E): CA 60.317 60.317 60.226 0.091 RESID 12 (E): CB 28.642 28.642 29.010 -0.368 RESID 12 (E): H 9.800 9.800 9.123 0.677 RESID 13 (K): N 118.194 118.194 117.809 0.385 RESID 13 (K): HA 4.246 4.246 4.108 0.138 RESID 13 (K): C 178.804 178.804 179.090 -0.286 RESID 13 (K): CA 58.143 58.143 58.751 -0.607 RESID 13 (K): CB 32.770 32.770 31.795 0.975 RESID 13 (K): H 7.160 7.160 7.405 -0.245 RESID 14 (R): N 120.949 120.949 119.701 1.248 RESID 14 (R): HA 3.892 3.892 3.957 -0.065 RESID 14 (R): C 176.858 176.858 178.421 -1.563 RESID 14 (R): CA 61.520 61.520 59.508 2.012 RESID 14 (R): CB 32.840 32.840 29.601 3.239 RESID 14 (R): H 7.686 7.686 8.071 -0.385 RESID 15 (K): N 119.224 119.224 119.587 -0.363 RESID 15 (K): HA 4.449 4.449 4.231 0.218 RESID 15 (K): C 177.796 177.796 178.800 -1.004 RESID 15 (K): CA 57.366 57.366 59.286 -1.920 RESID 15 (K): CB 32.529 32.529 31.526 1.003 RESID 15 (K): H 8.667 8.667 7.931 0.736 RESID 16 (A): N 117.777 117.777 121.110 -3.333 RESID 16 (A): HA 4.164 4.164 4.001 0.163 RESID 16 (A): C 180.641 180.641 179.488 1.153 RESID 16 (A): CA 54.627 54.627 55.142 -0.515 RESID 16 (A): CB 18.114 18.114 18.092 0.022 RESID 16 (A): H 7.305 7.305 7.609 -0.304 RESID 17 (E): N 119.934 119.934 118.929 1.005 RESID 17 (E): HA 4.695 4.695 4.124 0.571 RESID 17 (E): C 178.339 178.339 178.922 -0.583 RESID 17 (E): CA 58.173 58.173 58.998 -0.825 RESID 17 (E): CB 28.765 28.765 29.406 -0.641 RESID 17 (E): H 7.849 7.849 7.971 -0.122 RESID 18 (S): N 117.685 117.685 114.735 2.950 RESID 18 (S): HA 3.542 3.542 4.118 -0.576 RESID 18 (S): C 178.206 178.206 176.968 1.238 RESID 18 (S): CA 62.108 62.108 61.290 0.818 RESID 18 (S): CB 59.839 59.839 63.130 -3.291 RESID 18 (S): H 8.785 8.785 8.702 0.083 RESID 19 (E): N 124.346 124.346 121.589 2.757 RESID 19 (E): HA 3.988 3.988 4.137 -0.149 RESID 19 (E): C 178.788 178.788 177.931 0.857 RESID 19 (E): CA 59.701 59.701 58.998 0.703 RESID 19 (E): CB 29.318 29.318 29.612 -0.294 RESID 19 (E): H 8.052 8.052 8.479 -0.427 RESID 20 (R): N 122.089 122.089 116.841 5.248 RESID 20 (R): HA 4.093 4.093 4.273 -0.180 RESID 20 (R): C 179.458 179.458 178.192 1.266 RESID 20 (R): CA 59.500 59.500 57.294 2.206 RESID 20 (R): CB 30.412 30.412 30.940 -0.528 RESID 20 (R): H 7.958 7.958 7.245 0.713 RESID 21 (I): N 119.893 119.893 120.156 -0.263 RESID 21 (I): HA 3.623 3.623 3.271 0.352 RESID 21 (I): C 176.842 176.842 177.463 -0.621 RESID 21 (I): CA 65.145 65.145 64.780 0.365 RESID 21 (I): CB 38.195 38.195 37.607 0.588 RESID 21 (I): H 8.277 8.277 8.340 -0.063 RESID 22 (A): N 121.816 121.816 120.320 1.496 RESID 22 (A): HA 4.071 4.071 4.129 -0.058 RESID 22 (A): C 179.199 179.199 177.437 1.762 RESID 22 (A): CA 54.519 54.519 53.815 0.705 RESID 22 (A): CB 18.001 18.001 18.861 -0.860 RESID 22 (A): H 7.962 7.962 7.876 0.086 RESID 23 (D): N 114.866 114.866 116.443 -1.577 RESID 23 (D): HA 4.401 4.401 4.596 -0.195 RESID 23 (D): C 177.324 177.324 177.278 0.046 RESID 23 (D): CA 56.248 56.248 54.919 1.329 RESID 23 (D): CB 42.193 42.193 41.371 0.822 RESID 23 (D): H 7.368 7.368 7.811 -0.443 RESID 24 (R): N 116.868 116.868 117.797 -0.929 RESID 24 (R): HA 3.922 3.922 4.283 -0.361 RESID 24 (R): C 176.266 176.266 176.808 -0.542 RESID 24 (R): CA 57.158 57.158 56.880 0.278 RESID 24 (R): CB 31.477 31.477 32.184 -0.707 RESID 24 (R): H 7.815 7.815 7.664 0.151 RESID 25 (F): N 116.737 116.737 118.098 -1.361 RESID 25 (F): HA 5.084 5.084 5.008 0.076 RESID 25 (F): CA 54.304 54.304 53.806 0.498 RESID 25 (F): CB 39.026 39.026 38.142 0.884 RESID 25 (F): H 8.658 8.658 7.750 0.908 RESID 26 (P): HA 4.503 4.503 4.377 0.126 RESID 26 (P): C 177.538 177.538 176.547 0.991 RESID 26 (P): CA 64.394 64.394 63.926 0.468 RESID 26 (P): CB 31.961 31.961 32.080 -0.118 RESID 27 (N): N 114.596 114.596 116.835 -2.239 RESID 27 (N): HA 4.725 4.725 4.790 -0.065 RESID 27 (N): C 174.678 174.678 174.602 0.076 RESID 27 (N): CA 52.868 52.868 52.549 0.319 RESID 27 (N): CB 38.331 38.331 37.967 0.364 RESID 27 (N): H 8.537 8.537 8.804 -0.267 RESID 28 (R): N 116.946 116.946 119.463 -2.517 RESID 28 (R): HA 4.769 4.769 4.564 0.205 RESID 28 (R): C 174.469 174.469 174.295 0.174 RESID 28 (R): CA 52.948 52.948 54.051 -1.103 RESID 28 (R): CB 32.941 32.941 33.274 -0.333 RESID 28 (R): H 7.580 7.580 7.409 0.171 RESID 29 (I): N 121.854 121.854 120.167 1.687 RESID 29 (I): HA 4.098 4.098 4.032 0.066 RESID 29 (I): CA 55.558 55.558 57.015 -1.457 RESID 29 (I): CB 38.805 38.805 39.943 -1.138 RESID 29 (I): H 9.262 9.262 8.607 0.655 RESID 30 (P): HA 4.856 4.856 4.545 0.311 RESID 30 (P): C 174.121 174.121 176.408 -2.287 RESID 30 (P): CA 61.705 61.705 62.334 -0.629 RESID 30 (P): CB 30.966 30.966 31.137 -0.171 RESID 31 (V): N 127.197 127.197 119.446 7.751 RESID 31 (V): HA 4.997 4.997 4.945 0.052 RESID 31 (V): C 174.181 174.181 173.712 0.469 RESID 31 (V): CA 60.620 60.620 59.776 0.844 RESID 31 (V): CB 35.645 35.645 36.108 -0.463 RESID 31 (V): H 9.096 9.096 9.108 -0.012 RESID 32 (I): N 127.157 127.157 120.195 6.962 RESID 32 (I): HA 4.917 4.917 4.629 0.288 RESID 32 (I): C 174.991 174.991 175.280 -0.289 RESID 32 (I): CA 56.589 56.589 59.797 -3.208 RESID 32 (I): CB 35.908 35.908 38.982 -3.074 RESID 32 (I): H 8.775 8.775 8.522 0.253 RESID 33 (C): N 129.280 129.280 126.983 2.297 RESID 33 (C): HA 5.559 5.559 4.596 0.963 RESID 33 (C): C 173.218 173.218 173.666 -0.448 RESID 33 (C): CA 57.121 57.121 59.237 -2.116 RESID 33 (C): CB 28.880 28.880 28.808 0.072 RESID 33 (C): H 9.738 9.738 9.122 0.616 RESID 34 (E): N 124.130 124.130 123.307 0.823 RESID 34 (E): HA 4.977 4.977 4.635 0.343 RESID 34 (E): C 174.190 174.190 174.076 0.114 RESID 34 (E): CA 54.308 54.308 55.165 -0.857 RESID 34 (E): CB 35.281 35.281 33.730 1.552 RESID 34 (E): H 8.531 8.531 8.639 -0.108 RESID 35 (K): N 123.562 123.562 120.707 2.855 RESID 35 (K): HA 3.056 3.056 4.376 -1.320 RESID 35 (K): C 177.452 177.452 175.980 1.472 RESID 35 (K): CA 56.374 56.374 53.645 2.729 RESID 35 (K): CB 32.750 32.750 34.053 -1.303 RESID 35 (K): H 8.949 8.949 8.360 0.589 RESID 36 (A): N 129.494 129.494 129.440 0.054 RESID 36 (A): HA 4.163 4.163 4.159 0.004 RESID 36 (A): C 178.375 178.375 177.510 0.865 RESID 36 (A): CA 52.702 52.702 52.969 -0.267 RESID 36 (A): CB 18.673 18.673 19.578 -0.904 RESID 36 (A): H 8.561 8.561 7.588 0.973 RESID 37 (E): N 125.115 125.115 118.787 6.328 RESID 37 (E): HA 3.959 3.959 4.192 -0.233 RESID 37 (E): C 177.516 177.516 177.135 0.381 RESID 37 (E): CA 59.302 59.302 57.407 1.895 RESID 37 (E): CB 30.154 30.154 29.690 0.464 RESID 37 (E): H 8.648 8.648 8.485 0.163 RESID 38 (K): N 115.020 115.020 119.766 -4.746 RESID 38 (K): HA 4.188 4.188 4.113 0.075 RESID 38 (K): C 176.244 176.244 177.124 -0.880 RESID 38 (K): CA 56.564 56.564 57.388 -0.824 RESID 38 (K): CB 31.484 31.484 32.124 -0.640 RESID 38 (K): H 8.494 8.494 8.104 0.390 RESID 39 (S): N 113.091 113.091 112.168 0.923 RESID 39 (S): HA 4.535 4.535 4.239 0.296 RESID 39 (S): C 174.896 174.896 174.661 0.235 RESID 39 (S): CA 57.985 57.985 59.278 -1.293 RESID 39 (S): CB 65.000 65.000 63.819 1.181 RESID 39 (S): H 7.346 7.346 7.979 -0.633 RESID 40 (D): N 127.375 127.375 120.379 6.996 RESID 40 (D): HA 4.782 4.782 4.700 0.082 RESID 40 (D): C 175.205 175.205 176.795 -1.590 RESID 40 (D): CA 53.549 53.549 53.702 -0.153 RESID 40 (D): CB 39.916 39.916 41.534 -1.618 RESID 40 (D): H 8.744 8.744 8.424 0.320 RESID 41 (I): N 122.943 122.943 120.206 2.737 RESID 41 (I): HA 4.661 4.661 4.361 0.300 RESID 41 (I): CA 59.133 59.133 59.764 -0.631 RESID 41 (I): CB 40.534 40.534 37.791 2.743 RESID 41 (I): H 7.649 7.649 7.670 -0.021 RESID 42 (P): HA 4.414 4.414 4.548 -0.134 RESID 42 (P): C 175.952 175.952 176.402 -0.450 RESID 42 (P): CA 63.829 63.829 62.594 1.235 RESID 42 (P): CB 32.895 32.895 32.235 0.660 RESID 43 (E): N 120.369 120.369 122.358 -1.989 RESID 43 (E): HA 4.298 4.298 4.172 0.126 RESID 43 (E): C 175.316 175.316 176.587 -1.271 RESID 43 (E): CA 56.400 56.400 57.026 -0.626 RESID 43 (E): CB 31.282 31.282 30.513 0.769 RESID 43 (E): H 8.393 8.393 8.458 -0.065 RESID 44 (I): N 123.670 123.670 121.539 2.131 RESID 44 (I): HA 4.419 4.419 4.341 0.078 RESID 44 (I): C 174.786 174.786 176.710 -1.924 RESID 44 (I): CA 61.027 61.027 60.187 0.840 RESID 44 (I): CB 40.509 40.509 39.800 0.709 RESID 44 (I): H 8.067 8.067 8.181 -0.114 RESID 45 (D): N 123.340 123.340 122.572 0.768 RESID 45 (D): HA 4.412 4.412 4.434 -0.022 RESID 45 (D): C 175.494 175.494 176.109 -0.615 RESID 45 (D): CA 55.467 55.467 56.466 -0.999 RESID 45 (D): CB 40.320 40.320 40.888 -0.568 RESID 45 (D): H 8.468 8.468 8.982 -0.514 RESID 46 (K): N 121.295 121.295 116.874 4.421 RESID 46 (K): HA 4.428 4.428 4.836 -0.408 RESID 46 (K): CA 56.020 56.020 54.633 1.387 RESID 46 (K): CB 34.644 34.644 35.380 -0.736 RESID 46 (K): H 7.319 7.319 7.489 -0.170 RESID 47 (R): N 124.949 124.949 120.276 4.673 RESID 47 (R): HA 5.271 5.271 4.934 0.337 RESID 47 (R): C 173.546 173.546 175.054 -1.508 RESID 47 (R): CA 55.581 55.581 55.402 0.179 RESID 47 (R): CB 32.992 32.992 30.804 2.188 RESID 47 (R): H 8.558 8.558 8.315 0.243 RESID 48 (K): N 122.812 122.812 123.834 -1.022 RESID 48 (K): HA 5.030 5.030 4.276 0.754 RESID 48 (K): C 174.301 174.301 174.264 0.037 RESID 48 (K): CA 55.042 55.042 55.985 -0.943 RESID 48 (K): CB 34.065 34.065 34.582 -0.517 RESID 48 (K): H 7.440 7.440 8.480 -1.040 RESID 49 (Y): N 124.842 124.842 125.545 -0.703 RESID 49 (Y): HA 4.721 4.721 4.575 0.146 RESID 49 (Y): C 173.674 173.674 173.800 -0.126 RESID 49 (Y): CA 57.192 57.192 57.329 -0.137 RESID 49 (Y): CB 43.123 43.123 42.081 1.042 RESID 49 (Y): H 9.590 9.590 9.203 0.387 RESID 50 (L): N 124.138 124.138 127.147 -3.009 RESID 50 (L): HA 4.753 4.753 4.723 0.030 RESID 50 (L): C 176.050 176.050 175.527 0.523 RESID 50 (L): CA 53.158 53.158 53.019 0.139 RESID 50 (L): CB 41.155 41.155 41.784 -0.629 RESID 50 (L): H 8.901 8.901 8.722 0.179 RESID 51 (V): N 123.181 123.181 120.046 3.135 RESID 51 (V): HA 3.948 3.948 4.431 -0.483 RESID 51 (V): CA 59.724 59.724 59.044 0.680 RESID 51 (V): CB 33.605 33.605 31.798 1.807 RESID 51 (V): H 8.513 8.513 7.801 0.712 RESID 52 (P): HA 4.305 4.305 4.322 -0.017 RESID 52 (P): C 176.607 176.607 175.967 0.640 RESID 52 (P): CA 63.950 63.950 61.946 2.004 RESID 52 (P): CB 32.163 32.163 32.397 -0.234 RESID 53 (A): N 123.771 123.771 119.942 3.829 RESID 53 (A): HA 3.720 3.720 4.188 -0.468 RESID 53 (A): C 176.409 176.409 176.700 -0.291 RESID 53 (A): CA 54.742 54.742 52.541 2.200 RESID 53 (A): CB 18.948 18.948 19.267 -0.319 RESID 53 (A): H 7.926 7.926 8.384 -0.458 RESID 54 (D): N 111.152 111.152 117.902 -6.750 RESID 54 (D): HA 4.621 4.621 4.622 -0.001 RESID 54 (D): C 175.823 175.823 176.163 -0.340 RESID 54 (D): CA 52.744 52.744 54.392 -1.648 RESID 54 (D): CB 39.861 39.861 41.014 -1.153 RESID 54 (D): H 8.106 8.106 7.934 0.172 RESID 55 (L): N 121.263 121.263 123.065 -1.802 RESID 55 (L): HA 4.351 4.351 4.323 0.028 RESID 55 (L): C 177.459 177.459 176.982 0.477 RESID 55 (L): CA 55.472 55.472 55.031 0.441 RESID 55 (L): CB 43.593 43.593 42.343 1.250 RESID 55 (L): H 7.295 7.295 7.810 -0.515 RESID 56 (T): N 114.222 114.222 117.056 -2.834 RESID 56 (T): HA 5.233 5.233 4.642 0.591 RESID 56 (T): C 176.538 176.538 175.734 0.804 RESID 56 (T): CA 60.318 60.318 61.079 -0.761 RESID 56 (T): CB 71.303 71.303 70.860 0.443 RESID 56 (T): H 8.476 8.476 8.115 0.361 RESID 57 (V): N 122.331 122.331 120.496 1.835 RESID 57 (V): HA 3.738 3.738 4.088 -0.350 RESID 57 (V): C 178.743 178.743 178.127 0.616 RESID 57 (V): CA 66.797 66.797 65.971 0.826 RESID 57 (V): CB 31.801 31.801 31.965 -0.164 RESID 57 (V): H 8.806 8.806 7.908 0.898 RESID 58 (G): N 105.470 105.470 105.581 -0.111 RESID 58 (G): C 176.924 176.924 176.345 0.579 RESID 58 (G): CA 47.317 47.317 47.008 0.309 RESID 58 (G): H 9.381 9.381 7.982 1.399 RESID 59 (Q): N 121.492 121.492 119.497 1.995 RESID 59 (Q): HA 4.166 4.166 4.321 -0.155 RESID 59 (Q): C 178.605 178.605 178.193 0.412 RESID 59 (Q): CA 58.764 58.764 57.735 1.029 RESID 59 (Q): CB 29.129 29.129 28.952 0.177 RESID 59 (Q): H 8.027 8.027 7.905 0.122 RESID 60 (F): N 122.595 122.595 121.814 0.781 RESID 60 (F): HA 4.291 4.291 4.269 0.022 RESID 60 (F): C 176.690 176.690 177.241 -0.551 RESID 60 (F): CA 61.502 61.502 58.863 2.639 RESID 60 (F): CB 39.155 39.155 38.950 0.205 RESID 60 (F): H 8.522 8.522 7.953 0.569 RESID 61 (V): N 118.720 118.720 119.218 -0.498 RESID 61 (V): HA 3.070 3.070 3.046 0.024 RESID 61 (V): C 176.872 176.872 177.310 -0.438 RESID 61 (V): CA 67.040 67.040 66.671 0.369 RESID 61 (V): CB 31.119 31.119 31.263 -0.144 RESID 61 (V): H 8.705 8.705 8.128 0.577 RESID 62 (Y): N 118.462 118.462 119.298 -0.836 RESID 62 (Y): HA 3.987 3.987 4.049 -0.062 RESID 62 (Y): C 177.325 177.325 176.714 0.611 RESID 62 (Y): CA 61.685 61.685 60.582 1.103 RESID 62 (Y): CB 37.906 37.906 37.627 0.279 RESID 62 (Y): H 7.373 7.373 7.811 -0.438 RESID 63 (V): N 119.137 119.137 117.048 2.089 RESID 63 (V): HA 3.342 3.342 3.043 0.299 RESID 63 (V): C 178.326 178.326 177.874 0.452 RESID 63 (V): CA 66.615 66.615 65.341 1.274 RESID 63 (V): CB 31.157 31.157 31.521 -0.364 RESID 63 (V): H 7.376 7.376 7.949 -0.573 RESID 64 (I): N 118.858 118.858 119.244 -0.386 RESID 64 (I): HA 3.279 3.279 3.778 -0.499 RESID 64 (I): C 177.653 177.653 178.194 -0.541 RESID 64 (I): CA 63.682 63.682 61.300 2.382 RESID 64 (I): CB 36.150 36.150 35.882 0.268 RESID 64 (I): H 7.366 7.366 7.584 -0.218 RESID 65 (R): N 118.729 118.729 118.879 -0.150 RESID 65 (R): HA 3.397 3.397 4.072 -0.675 RESID 65 (R): C 178.284 178.284 177.309 0.975 RESID 65 (R): CA 60.078 60.078 57.679 2.399 RESID 65 (R): CB 30.022 30.022 29.904 0.118 RESID 65 (R): H 8.463 8.463 8.371 0.092 RESID 66 (K): N 116.643 116.643 118.682 -2.039 RESID 66 (K): HA 3.951 3.951 4.248 -0.297 RESID 66 (K): C 178.989 178.989 178.540 0.449 RESID 66 (K): CA 58.347 58.347 58.295 0.052 RESID 66 (K): CB 31.938 31.938 32.609 -0.671 RESID 66 (K): H 7.536 7.536 7.557 -0.021 RESID 67 (R): N 119.051 119.051 118.984 0.067 RESID 67 (R): HA 4.104 4.104 4.141 -0.037 RESID 67 (R): C 178.122 178.122 178.030 0.092 RESID 67 (R): CA 58.182 58.182 58.737 -0.555 RESID 67 (R): CB 30.273 30.273 30.775 -0.502 RESID 67 (R): H 7.783 7.783 7.679 0.104 RESID 68 (I): N 112.456 112.456 112.331 0.125 RESID 68 (I): HA 4.223 4.223 4.376 -0.153 RESID 68 (I): C 174.568 174.568 175.002 -0.434 RESID 68 (I): CA 61.502 61.502 60.260 1.242 RESID 68 (I): CB 38.643 38.643 38.334 0.310 RESID 68 (I): H 7.675 7.675 7.211 0.464 RESID 69 (M): N 118.509 118.509 114.029 4.480 RESID 69 (M): HA 3.982 3.982 4.152 -0.170 RESID 69 (M): C 175.482 175.482 175.077 0.405 RESID 69 (M): CA 55.811 55.811 56.009 -0.198 RESID 69 (M): CB 29.392 29.392 30.248 -0.856 RESID 69 (M): H 7.805 7.805 7.123 0.682 RESID 70 (L): N 121.952 121.952 120.709 1.243 RESID 70 (L): HA 4.603 4.603 4.249 0.354 RESID 70 (L): CA 52.560 52.560 54.368 -1.808 RESID 70 (L): CB 44.045 44.045 41.961 2.084 RESID 70 (L): H 7.493 7.493 7.517 -0.024 RESID 71 (P): HA 4.678 4.678 4.804 -0.126 RESID 71 (P): CA 62.124 62.124 61.102 1.022 RESID 71 (P): CB 31.307 31.307 31.293 0.014 RESID 72 (P): HA 4.123 4.123 4.379 -0.256 RESID 72 (P): C 177.052 177.052 176.614 0.438 RESID 72 (P): CA 64.924 64.924 64.294 0.630 RESID 72 (P): CB 32.049 32.049 32.070 -0.021 RESID 73 (E): N 115.091 115.091 115.895 -0.804 RESID 73 (E): HA 4.181 4.181 4.345 -0.164 RESID 73 (E): C 176.459 176.459 176.627 -0.168 RESID 73 (E): CA 57.774 57.774 56.173 1.601 RESID 73 (E): CB 28.321 28.321 29.330 -1.009 RESID 73 (E): H 9.065 9.065 8.473 0.592 RESID 74 (K): N 121.755 121.755 120.112 1.643 RESID 74 (K): HA 4.520 4.520 4.516 0.004 RESID 74 (K): C 174.789 174.789 174.679 0.110 RESID 74 (K): CA 54.789 54.789 55.191 -0.401 RESID 74 (K): CB 32.882 32.882 35.024 -2.142 RESID 74 (K): H 7.797 7.797 7.551 0.246 RESID 75 (A): N 127.848 127.848 121.108 6.740 RESID 75 (A): HA 4.072 4.072 4.580 -0.508 RESID 75 (A): C 175.710 175.710 174.717 0.993 RESID 75 (A): CA 52.226 52.226 51.244 0.982 RESID 75 (A): CB 20.956 20.956 21.704 -0.748 RESID 75 (A): H 8.410 8.410 8.382 0.028 RESID 76 (I): N 114.298 114.298 120.954 -6.656 RESID 76 (I): HA 4.593 4.593 5.132 -0.539 RESID 76 (I): C 172.379 172.379 174.084 -1.705 RESID 76 (I): CA 59.699 59.699 60.639 -0.940 RESID 76 (I): CB 41.218 41.218 40.723 0.495 RESID 76 (I): H 7.193 7.193 7.926 -0.733 RESID 77 (F): N 124.094 124.094 127.071 -2.977 RESID 77 (F): HA 4.556 4.556 4.861 -0.305 RESID 77 (F): C 174.359 174.359 174.820 -0.461 RESID 77 (F): CA 56.596 56.596 56.434 0.162 RESID 77 (F): CB 42.370 42.370 42.172 0.198 RESID 77 (F): H 8.931 8.931 9.425 -0.494 RESID 78 (I): N 117.724 117.724 120.578 -2.854 RESID 78 (I): HA 5.233 5.233 5.209 0.024 RESID 78 (I): C 173.334 173.334 175.493 -2.159 RESID 78 (I): CA 58.130 58.130 60.466 -2.336 RESID 78 (I): CB 39.360 39.360 39.173 0.187 RESID 78 (I): H 8.025 8.025 8.665 -0.640 RESID 79 (F): N 121.084 121.084 121.590 -0.506 RESID 79 (F): HA 5.365 5.365 4.944 0.421 RESID 79 (F): C 176.270 176.270 174.059 2.211 RESID 79 (F): CA 55.948 55.948 57.377 -1.429 RESID 79 (F): CB 42.763 42.763 43.539 -0.776 RESID 79 (F): H 9.210 9.210 8.812 0.398 RESID 80 (V): N 117.974 117.974 122.066 -4.092 RESID 80 (V): HA 4.520 4.520 4.544 -0.024 RESID 80 (V): C 175.699 175.699 175.383 0.316 RESID 80 (V): CA 60.484 60.484 61.621 -1.137 RESID 80 (V): CB 34.263 34.263 33.307 0.956 RESID 80 (V): H 8.832 8.832 9.026 -0.194 RESID 81 (N): N 127.615 127.615 124.843 2.772 RESID 81 (N): HA 4.339 4.339 4.419 -0.080 RESID 81 (N): C 174.036 174.036 174.234 -0.198 RESID 81 (N): CA 55.231 55.231 54.043 1.188 RESID 81 (N): CB 37.408 37.408 37.356 0.052 RESID 81 (N): H 9.689 9.689 9.149 0.540 RESID 82 (D): N 112.699 112.699 111.481 1.218 RESID 82 (D): HA 4.135 4.135 4.302 -0.167 RESID 82 (D): C 174.560 174.560 174.781 -0.221 RESID 82 (D): CA 55.638 55.638 55.244 0.394 RESID 82 (D): CB 39.564 39.564 39.840 -0.276 RESID 82 (D): H 8.772 8.772 8.480 0.292 RESID 83 (T): N 112.567 112.567 113.621 -1.054 RESID 83 (T): HA 4.715 4.715 4.408 0.307 RESID 83 (T): C 172.200 172.200 172.796 -0.596 RESID 83 (T): CA 60.868 60.868 61.074 -0.206 RESID 83 (T): CB 72.206 72.206 71.169 1.037 RESID 83 (T): H 8.080 8.080 7.243 0.837 RESID 84 (L): N 125.810 125.810 128.912 -3.102 RESID 84 (L): HA 5.127 5.127 4.574 0.553 RESID 84 (L): CA 51.927 51.927 51.737 0.190 RESID 84 (L): CB 42.779 42.779 42.979 -0.200 RESID 84 (L): H 8.520 8.520 8.454 0.066 RESID 85 (P): HA 4.835 4.835 4.735 0.100 RESID 85 (P): CA 60.910 60.910 61.262 -0.352 RESID 85 (P): CB 30.852 30.852 31.076 -0.224 RESID 86 (P): HA 4.577 4.577 4.517 0.060 RESID 86 (P): C 177.830 177.830 176.704 1.126 RESID 86 (P): CA 62.424 62.424 62.447 -0.023 RESID 86 (P): CB 31.910 31.910 32.243 -0.333 RESID 87 (T): N 114.642 114.642 107.757 6.885 RESID 87 (T): HA 3.802 3.802 4.346 -0.544 RESID 87 (T): C 175.702 175.702 175.969 -0.267 RESID 87 (T): CA 65.079 65.079 64.283 0.796 RESID 87 (T): CB 68.818 68.818 68.943 -0.125 RESID 87 (T): H 8.291 8.291 8.050 0.241 RESID 88 (A): N 119.706 119.706 123.057 -3.351 RESID 88 (A): HA 4.420 4.420 4.311 0.109 RESID 88 (A): C 177.690 177.690 178.217 -0.527 RESID 88 (A): CA 52.118 52.118 52.359 -0.241 RESID 88 (A): CB 19.334 19.334 17.541 1.793 RESID 88 (A): H 8.031 8.031 8.135 -0.104 RESID 89 (A): N 120.388 120.388 122.305 -1.917 RESID 89 (A): HA 4.179 4.179 4.355 -0.176 RESID 89 (A): C 176.520 176.520 176.562 -0.042 RESID 89 (A): CA 52.454 52.454 51.179 1.275 RESID 89 (A): CB 19.301 19.301 17.192 2.110 RESID 89 (A): H 7.465 7.465 8.054 -0.589 RESID 90 (L): N 119.307 119.307 122.120 -2.813 RESID 90 (L): HA 4.490 4.490 3.978 0.512 RESID 90 (L): C 179.555 179.555 177.951 1.604 RESID 90 (L): CA 54.578 54.578 56.169 -1.591 RESID 90 (L): CB 42.689 42.689 41.882 0.807 RESID 90 (L): H 8.458 8.458 8.443 0.015 RESID 91 (M): N 121.586 121.586 124.242 -2.656 RESID 91 (M): HA 4.231 4.231 4.059 0.172 RESID 91 (M): C 178.860 178.860 178.633 0.227 RESID 91 (M): CA 56.938 56.938 57.955 -1.017 RESID 91 (M): CB 29.372 29.372 31.154 -1.782 RESID 91 (M): H 9.203 9.203 8.351 0.852 RESID 92 (S): N 112.826 112.826 115.438 -2.612 RESID 92 (S): HA 3.978 3.978 4.135 -0.157 RESID 92 (S): C 176.318 176.318 176.100 0.218 RESID 92 (S): CA 60.871 60.871 61.066 -0.195 RESID 92 (S): CB 61.575 61.575 62.887 -1.312 RESID 92 (S): H 8.717 8.717 8.428 0.289 RESID 93 (A): N 126.735 126.735 123.491 3.244 RESID 93 (A): HA 4.357 4.357 4.253 0.104 RESID 93 (A): C 180.789 180.789 178.802 1.987 RESID 93 (A): CA 54.841 54.841 54.164 0.676 RESID 93 (A): CB 18.603 18.603 18.590 0.013 RESID 93 (A): H 7.058 7.058 7.809 -0.751 RESID 94 (I): N 118.720 118.720 117.484 1.236 RESID 94 (I): HA 4.063 4.063 4.119 -0.056 RESID 94 (I): C 178.326 178.326 177.548 0.778 RESID 94 (I): CA 62.755 62.755 62.672 0.083 RESID 94 (I): CB 36.410 36.410 37.974 -1.565 RESID 94 (I): H 7.872 7.872 7.638 0.234 RESID 95 (Y): N 120.697 120.697 119.178 1.519 RESID 95 (Y): HA 4.007 4.007 4.297 -0.290 RESID 95 (Y): C 176.022 176.022 176.358 -0.336 RESID 95 (Y): CA 62.187 62.187 59.927 2.260 RESID 95 (Y): CB 39.093 39.093 38.611 0.482 RESID 95 (Y): H 8.841 8.841 8.237 0.604 RESID 96 (Q): N 114.982 114.982 118.062 -3.080 RESID 96 (Q): HA 3.778 3.778 4.363 -0.585 RESID 96 (Q): C 177.250 177.250 175.893 1.357 RESID 96 (Q): CA 58.719 58.719 56.758 1.961 RESID 96 (Q): CB 28.286 28.286 29.033 -0.747 RESID 96 (Q): H 7.757 7.757 8.061 -0.304 RESID 97 (E): N 114.340 114.340 117.493 -3.153 RESID 97 (E): HA 4.099 4.099 4.317 -0.218 RESID 97 (E): C 178.140 178.140 177.060 1.080 RESID 97 (E): CA 57.886 57.886 56.703 1.183 RESID 97 (E): CB 31.589 31.589 31.288 0.301 RESID 97 (E): H 7.117 7.117 7.719 -0.602 RESID 98 (H): N 113.377 113.377 117.651 -4.274 RESID 98 (H): HA 4.829 4.829 4.785 0.044 RESID 98 (H): C 175.856 175.856 174.281 1.575 RESID 98 (H): CA 56.738 56.738 54.300 2.438 RESID 98 (H): CB 32.930 32.930 30.603 2.327 RESID 98 (H): H 8.247 8.247 7.945 0.302 RESID 99 (K): N 120.905 120.905 118.764 2.141 RESID 99 (K): HA 3.994 3.994 3.927 0.067 RESID 99 (K): C 174.832 174.832 175.371 -0.539 RESID 99 (K): CA 57.693 57.693 56.520 1.173 RESID 99 (K): CB 31.703 31.703 32.548 -0.845 RESID 99 (K): H 8.065 8.065 7.631 0.434 RESID 100 (D): N 124.188 124.188 120.633 3.555 RESID 100 (D): HA 4.765 4.765 4.851 -0.086 RESID 100 (D): C 177.692 177.692 176.351 1.341 RESID 100 (D): CA 54.030 54.030 52.330 1.700 RESID 100 (D): CB 43.429 43.429 43.742 -0.313 RESID 100 (D): H 9.027 9.027 7.923 1.104 RESID 101 (K): N 125.898 125.898 119.219 6.679 RESID 101 (K): HA 4.239 4.239 4.226 0.013 RESID 101 (K): C 178.053 178.053 176.838 1.215 RESID 101 (K): CA 59.482 59.482 59.194 0.288 RESID 101 (K): CB 32.821 32.821 32.830 -0.009 RESID 101 (K): H 8.678 8.678 8.895 -0.217 RESID 102 (D): N 119.326 119.326 113.724 5.602 RESID 102 (D): HA 4.127 4.127 4.249 -0.122 RESID 102 (D): C 176.833 176.833 177.149 -0.316 RESID 102 (D): CA 54.666 54.666 53.991 0.675 RESID 102 (D): CB 39.848 39.848 40.547 -0.699 RESID 102 (D): H 10.276 10.276 8.329 1.947 RESID 103 (G): N 106.059 106.059 107.354 -1.295 RESID 103 (G): C 174.655 174.655 174.003 0.652 RESID 103 (G): CA 45.319 45.319 45.988 -0.669 RESID 103 (G): H 8.173 8.173 8.087 0.086 RESID 104 (F): N 121.781 121.781 122.125 -0.344 RESID 104 (F): HA 4.682 4.682 4.443 0.239 RESID 104 (F): C 174.830 174.830 176.184 -1.354 RESID 104 (F): CA 59.377 59.377 58.543 0.834 RESID 104 (F): CB 39.938 39.938 39.038 0.900 RESID 104 (F): H 9.600 9.600 7.986 1.614 RESID 105 (L): N 119.929 119.929 124.113 -4.184 RESID 105 (L): HA 4.897 4.897 4.248 0.649 RESID 105 (L): C 173.947 173.947 176.410 -2.463 RESID 105 (L): CA 53.463 53.463 55.543 -2.080 RESID 105 (L): CB 45.066 45.066 42.905 2.161 RESID 105 (L): H 8.376 8.376 8.421 -0.045 RESID 106 (Y): N 127.637 127.637 120.339 7.298 RESID 106 (Y): HA 4.992 4.992 4.875 0.117 RESID 106 (Y): C 176.099 176.099 174.650 1.449 RESID 106 (Y): CA 58.893 58.893 57.551 1.342 RESID 106 (Y): CB 38.140 38.140 39.799 -1.659 RESID 106 (Y): H 9.124 9.124 8.696 0.428 RESID 107 (V): N 121.630 121.630 122.895 -1.265 RESID 107 (V): HA 5.135 5.135 4.869 0.266 RESID 107 (V): C 175.722 175.722 174.215 1.507 RESID 107 (V): CA 59.587 59.587 59.377 0.210 RESID 107 (V): CB 34.787 34.787 35.351 -0.564 RESID 107 (V): H 9.560 9.560 8.931 0.629 RESID 108 (T): N 119.845 119.845 116.865 2.980 RESID 108 (T): HA 6.155 6.155 5.186 0.969 RESID 108 (T): C 174.158 174.158 172.855 1.303 RESID 108 (T): CA 59.869 59.869 61.555 -1.686 RESID 108 (T): CB 72.268 72.268 71.651 0.617 RESID 108 (T): H 9.061 9.061 8.007 1.054 RESID 109 (Y): N 119.706 119.706 122.084 -2.378 RESID 109 (Y): HA 6.332 6.332 5.771 0.561 RESID 109 (Y): C 173.366 173.366 173.425 -0.059 RESID 109 (Y): CA 54.655 54.655 55.191 -0.536 RESID 109 (Y): CB 42.250 42.250 40.880 1.370 RESID 109 (Y): H 8.461 8.461 9.126 -0.665 RESID 110 (S): N 112.907 112.907 118.421 -5.514 RESID 110 (S): HA 4.745 4.745 4.926 -0.181 RESID 110 (S): C 173.692 173.692 175.520 -1.828 RESID 110 (S): CA 56.044 56.044 54.725 1.319 RESID 110 (S): CB 66.177 66.177 66.014 0.163 RESID 110 (S): H 9.089 9.089 8.988 0.101 RESID 111 (G): N 111.054 111.054 110.133 0.921 RESID 111 (G): C 173.331 173.331 174.367 -1.036 RESID 111 (G): CA 45.341 45.341 46.039 -0.698 RESID 111 (G): H 8.443 8.443 8.527 -0.084 RESID 112 (E): N 118.801 118.801 117.813 0.988 RESID 112 (E): HA 4.660 4.660 4.798 -0.138 RESID 112 (E): C 174.538 174.538 174.915 -0.377 RESID 112 (E): CA 55.642 55.642 54.167 1.475 RESID 112 (E): CB 32.930 32.930 31.683 1.246 RESID 112 (E): H 8.413 8.413 8.001 0.412 RESID 113 (N): N 118.152 118.152 118.007 0.145 RESID 113 (N): HA 4.187 4.187 4.765 -0.578 RESID 113 (N): C 175.011 175.011 174.207 0.804 RESID 113 (N): CA 51.910 51.910 51.538 0.371 RESID 113 (N): CB 36.865 36.865 37.248 -0.383 RESID 113 (N): H 8.207 8.207 8.518 -0.311 RESID 114 (T): N 112.887 112.887 113.646 -0.759 RESID 114 (T): HA 4.190 4.190 4.615 -0.425 RESID 114 (T): C 173.575 173.575 173.247 0.328 RESID 114 (T): CA 61.149 61.149 60.527 0.622 RESID 114 (T): CB 69.859 69.859 70.610 -0.751 RESID 114 (T): H 7.411 7.411 7.685 -0.274 RESID 115 (F): N 121.474 121.474 117.072 4.402 RESID 115 (F): HA 4.451 4.451 4.568 -0.117 RESID 115 (F): C 175.078 175.078 174.412 0.666 RESID 115 (F): CA 57.681 57.681 55.844 1.837 RESID 115 (F): CB 39.569 39.569 38.079 1.490 RESID 115 (F): H 8.021 8.021 7.644 0.377 N HA C CA CB H RESID 2 (K): 4.391 -0.373 -0.518 0.259 -0.355 0.170 RESID 3 (S): 3.175 0.230 0.655 -1.754 0.107 0.216 RESID 4 (T): 16.760 0.138 -0.167 -1.213 0.542 1.590 RESID 5 (F): -0.022 -0.190 1.012 1.997 1.702 0.276 RESID 6 (K): -4.895 0.209 0.448 2.286 1.290 0.482 RESID 7 (S): -3.116 0.038 0.081 -0.216 0.945 -0.502 RESID 8 (E): 0.977 -0.304 -0.788 -0.309 0.889 -0.002 RESID 9 (Y): 0.290 0.089 ----- 0.231 2.997 0.275 RESID 10 (P): ----- 0.129 0.240 0.434 0.360 ----- RESID 11 (F): 3.861 -0.334 -1.129 0.866 0.689 0.724 RESID 12 (E): -2.760 -0.229 0.305 0.091 -0.368 0.677 RESID 13 (K): 0.385 0.138 -0.286 -0.607 0.975 -0.245 RESID 14 (R): 1.248 -0.065 -1.563 2.012 3.239 -0.385 RESID 15 (K): -0.363 0.218 -1.004 -1.920 1.003 0.736 RESID 16 (A): -3.333 0.163 1.153 -0.515 0.022 -0.304 RESID 17 (E): 1.005 0.571 -0.583 -0.825 -0.641 -0.122 RESID 18 (S): 2.950 -0.576 1.238 0.818 -3.291 0.083 RESID 19 (E): 2.757 -0.149 0.857 0.703 -0.294 -0.427 RESID 20 (R): 5.248 -0.180 1.266 2.206 -0.528 0.713 RESID 21 (I): -0.263 0.352 -0.621 0.365 0.588 -0.063 RESID 22 (A): 1.496 -0.058 1.762 0.705 -0.860 0.086 RESID 23 (D): -1.577 -0.195 0.046 1.329 0.822 -0.443 RESID 24 (R): -0.929 -0.361 -0.542 0.278 -0.707 0.151 RESID 25 (F): -1.361 0.076 ----- 0.498 0.884 0.908 RESID 26 (P): ----- 0.126 0.991 0.468 -0.118 ----- RESID 27 (N): -2.239 -0.065 0.076 0.319 0.364 -0.267 RESID 28 (R): -2.517 0.205 0.174 -1.103 -0.333 0.171 RESID 29 (I): 1.687 0.066 ----- -1.457 -1.138 0.655 RESID 30 (P): ----- 0.311 -2.287 -0.629 -0.171 ----- RESID 31 (V): 7.751 0.052 0.469 0.844 -0.463 -0.012 RESID 32 (I): 6.962 0.288 -0.289 -3.208 -3.074 0.253 RESID 33 (C): 2.297 0.963 -0.448 -2.116 0.072 0.616 RESID 34 (E): 0.823 0.343 0.114 -0.857 1.552 -0.108 RESID 35 (K): 2.855 -1.320 1.472 2.729 -1.303 0.589 RESID 36 (A): 0.054 0.004 0.865 -0.267 -0.904 0.973 RESID 37 (E): 6.328 -0.233 0.381 1.895 0.464 0.163 RESID 38 (K): -4.746 0.075 -0.880 -0.824 -0.640 0.390 RESID 39 (S): 0.923 0.296 0.235 -1.293 1.181 -0.633 RESID 40 (D): 6.996 0.082 -1.590 -0.153 -1.618 0.320 RESID 41 (I): 2.737 0.300 ----- -0.631 2.743 -0.021 RESID 42 (P): ----- -0.134 -0.450 1.235 0.660 ----- RESID 43 (E): -1.989 0.126 -1.271 -0.626 0.769 -0.065 RESID 44 (I): 2.131 0.078 -1.924 0.840 0.709 -0.114 RESID 45 (D): 0.768 -0.022 -0.615 -0.999 -0.568 -0.514 RESID 46 (K): 4.421 -0.408 ----- 1.387 -0.736 -0.170 RESID 47 (R): 4.673 0.337 -1.508 0.179 2.188 0.243 RESID 48 (K): -1.022 0.754 0.037 -0.943 -0.517 -1.040 RESID 49 (Y): -0.703 0.146 -0.126 -0.137 1.042 0.387 RESID 50 (L): -3.009 0.030 0.523 0.139 -0.629 0.179 RESID 51 (V): 3.135 -0.483 ----- 0.680 1.807 0.712 RESID 52 (P): ----- -0.017 0.640 2.004 -0.234 ----- RESID 53 (A): 3.829 -0.468 -0.291 2.200 -0.319 -0.458 RESID 54 (D): -6.750 -0.001 -0.340 -1.648 -1.153 0.172 RESID 55 (L): -1.802 0.028 0.477 0.441 1.250 -0.515 RESID 56 (T): -2.834 0.591 0.804 -0.761 0.443 0.361 RESID 57 (V): 1.835 -0.350 0.616 0.826 -0.164 0.898 RESID 58 (G): -0.111 ----- 0.579 0.309 ----- 1.399 RESID 59 (Q): 1.995 -0.155 0.412 1.029 0.177 0.122 RESID 60 (F): 0.781 0.022 -0.551 2.639 0.205 0.569 RESID 61 (V): -0.498 0.024 -0.438 0.369 -0.144 0.577 RESID 62 (Y): -0.836 -0.062 0.611 1.103 0.279 -0.438 RESID 63 (V): 2.089 0.299 0.452 1.274 -0.364 -0.573 RESID 64 (I): -0.386 -0.499 -0.541 2.382 0.268 -0.218 RESID 65 (R): -0.150 -0.675 0.975 2.399 0.118 0.092 RESID 66 (K): -2.039 -0.297 0.449 0.052 -0.671 -0.021 RESID 67 (R): 0.067 -0.037 0.092 -0.555 -0.502 0.104 RESID 68 (I): 0.125 -0.153 -0.434 1.242 0.310 0.464 RESID 69 (M): 4.480 -0.170 0.405 -0.198 -0.856 0.682 RESID 70 (L): 1.243 0.354 ----- -1.808 2.084 -0.024 RESID 71 (P): ----- -0.126 ----- 1.022 0.014 ----- RESID 72 (P): ----- -0.256 0.438 0.630 -0.021 ----- RESID 73 (E): -0.804 -0.164 -0.168 1.601 -1.009 0.592 RESID 74 (K): 1.643 0.004 0.110 -0.401 -2.142 0.246 RESID 75 (A): 6.740 -0.508 0.993 0.982 -0.748 0.028 RESID 76 (I): -6.656 -0.539 -1.705 -0.940 0.495 -0.733 RESID 77 (F): -2.977 -0.305 -0.461 0.162 0.198 -0.494 RESID 78 (I): -2.854 0.024 -2.159 -2.336 0.187 -0.640 RESID 79 (F): -0.506 0.421 2.211 -1.429 -0.776 0.398 RESID 80 (V): -4.092 -0.024 0.316 -1.137 0.956 -0.194 RESID 81 (N): 2.772 -0.080 -0.198 1.188 0.052 0.540 RESID 82 (D): 1.218 -0.167 -0.221 0.394 -0.276 0.292 RESID 83 (T): -1.054 0.307 -0.596 -0.206 1.037 0.837 RESID 84 (L): -3.102 0.553 ----- 0.190 -0.200 0.066 RESID 85 (P): ----- 0.100 ----- -0.352 -0.224 ----- RESID 86 (P): ----- 0.060 1.126 -0.023 -0.333 ----- RESID 87 (T): 6.885 -0.544 -0.267 0.796 -0.125 0.241 RESID 88 (A): -3.351 0.109 -0.527 -0.241 1.793 -0.104 RESID 89 (A): -1.917 -0.176 -0.042 1.275 2.110 -0.589 RESID 90 (L): -2.813 0.512 1.604 -1.591 0.807 0.015 RESID 91 (M): -2.656 0.172 0.227 -1.017 -1.782 0.852 RESID 92 (S): -2.612 -0.157 0.218 -0.195 -1.312 0.289 RESID 93 (A): 3.244 0.104 1.987 0.676 0.013 -0.751 RESID 94 (I): 1.236 -0.056 0.778 0.083 -1.565 0.234 RESID 95 (Y): 1.519 -0.290 -0.336 2.260 0.482 0.604 RESID 96 (Q): -3.080 -0.585 1.357 1.961 -0.747 -0.304 RESID 97 (E): -3.153 -0.218 1.080 1.183 0.301 -0.602 RESID 98 (H): -4.274 0.044 1.575 2.438 2.327 0.302 RESID 99 (K): 2.141 0.067 -0.539 1.173 -0.845 0.434 RESID 100 (D): 3.555 -0.086 1.341 1.700 -0.313 1.104 RESID 101 (K): 6.679 0.013 1.215 0.288 -0.009 -0.217 RESID 102 (D): 5.602 -0.122 -0.316 0.675 -0.699 1.947 RESID 103 (G): -1.295 ----- 0.652 -0.669 ----- 0.086 RESID 104 (F): -0.344 0.239 -1.354 0.834 0.900 1.614 RESID 105 (L): -4.184 0.649 -2.463 -2.080 2.161 -0.045 RESID 106 (Y): 7.298 0.117 1.449 1.342 -1.659 0.428 RESID 107 (V): -1.265 0.266 1.507 0.210 -0.564 0.629 RESID 108 (T): 2.980 0.969 1.303 -1.686 0.617 1.054 RESID 109 (Y): -2.378 0.561 -0.059 -0.536 1.370 -0.665 RESID 110 (S): -5.514 -0.181 -1.828 1.319 0.163 0.101 RESID 111 (G): 0.921 ----- -1.036 -0.698 ----- -0.084 RESID 112 (E): 0.988 -0.138 -0.377 1.475 1.246 0.412 RESID 113 (N): 0.145 -0.578 0.804 0.371 -0.383 -0.311 RESID 114 (T): -0.759 -0.425 0.328 0.622 -0.751 -0.274 RESID 115 (F): 4.402 -0.117 0.666 1.837 1.490 0.377 DATA CS_STAT_INFO N RMS: 3.625 ppm Count: 106 Average Difference: -0.621 +/- 3.589 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 118 Average Difference: -0.004 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 105 Average Difference: -0.081 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 115 Average Difference: -0.262 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 112 Average Difference: -0.116 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 106 Average Difference: -0.168 +/- 0.539 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 122.007 0.403 RESID 1 (M): HA 4.455 4.455 4.810 -0.355 RESID 1 (M): C 175.655 175.655 175.731 -0.076 RESID 1 (M): CA 55.438 55.438 54.945 0.493 RESID 1 (M): CB 33.126 33.126 34.164 -1.038 RESID 1 (M): H 8.425 8.425 8.279 0.146 RESID 2 (K): N 123.656 123.656 117.859 5.797 RESID 2 (K): HA 4.326 4.326 5.037 -0.711 RESID 2 (K): C 176.266 176.266 174.779 1.487 RESID 2 (K): CA 56.348 56.348 56.102 0.246 RESID 2 (K): CB 33.219 33.219 34.782 -1.563 RESID 2 (K): H 8.512 8.512 8.470 0.042 RESID 3 (S): N 118.350 118.350 115.747 2.603 RESID 3 (S): HA 4.631 4.631 4.565 0.066 RESID 3 (S): C 175.421 175.421 174.733 0.688 RESID 3 (S): CA 57.629 57.629 58.507 -0.878 RESID 3 (S): CB 64.079 64.079 63.869 0.210 RESID 3 (S): H 8.426 8.426 7.931 0.495 RESID 4 (T): N 127.775 127.775 115.385 12.390 RESID 4 (T): HA 4.482 4.482 4.284 0.198 RESID 4 (T): C 174.680 174.680 175.727 -1.047 RESID 4 (T): CA 62.001 62.001 62.956 -0.955 RESID 4 (T): CB 70.137 70.137 69.552 0.585 RESID 4 (T): H 9.971 9.971 8.089 1.882 RESID 5 (F): N 123.021 123.021 121.361 1.660 RESID 5 (F): HA 4.125 4.125 4.130 -0.005 RESID 5 (F): C 177.064 177.064 177.187 -0.123 RESID 5 (F): CA 63.041 63.041 62.573 0.468 RESID 5 (F): CB 40.828 40.828 38.772 2.056 RESID 5 (F): H 8.863 8.863 8.547 0.316 RESID 6 (K): N 114.006 114.006 117.814 -3.808 RESID 6 (K): HA 3.916 3.916 3.630 0.286 RESID 6 (K): C 177.535 177.535 177.202 0.333 RESID 6 (K): CA 60.026 60.026 58.575 1.451 RESID 6 (K): CB 33.611 33.611 32.051 1.560 RESID 6 (K): H 8.661 8.661 8.446 0.215 RESID 7 (S): N 111.149 111.149 109.297 1.852 RESID 7 (S): HA 4.275 4.275 4.342 -0.067 RESID 7 (S): C 175.689 175.689 175.117 0.572 RESID 7 (S): CA 60.007 60.007 59.646 0.361 RESID 7 (S): CB 63.759 63.759 62.636 1.123 RESID 7 (S): H 7.552 7.552 8.016 -0.464 RESID 8 (E): N 122.296 122.296 120.094 2.202 RESID 8 (E): HA 3.818 3.818 4.262 -0.444 RESID 8 (E): C 176.068 176.068 176.520 -0.452 RESID 8 (E): CA 58.137 58.137 57.607 0.530 RESID 8 (E): CB 30.965 30.965 31.132 -0.167 RESID 8 (E): H 7.924 7.924 7.316 0.608 RESID 9 (Y): N 115.131 115.131 116.534 -1.403 RESID 9 (Y): HA 5.066 5.066 5.061 0.005 RESID 9 (Y): CA 53.958 53.958 54.280 -0.322 RESID 9 (Y): CB 41.055 41.055 37.362 3.693 RESID 9 (Y): H 7.052 7.052 7.125 -0.073 RESID 10 (P): HA 4.708 4.708 4.650 0.058 RESID 10 (P): C 177.384 177.384 177.519 -0.135 RESID 10 (P): CA 62.279 62.279 62.031 0.248 RESID 10 (P): CB 33.087 33.087 32.858 0.229 RESID 11 (F): N 125.307 125.307 121.542 3.765 RESID 11 (F): HA 3.883 3.883 4.258 -0.375 RESID 11 (F): C 176.157 176.157 177.181 -1.024 RESID 11 (F): CA 63.156 63.156 62.232 0.924 RESID 11 (F): CB 39.935 39.935 39.169 0.766 RESID 11 (F): H 9.385 9.385 8.689 0.696 RESID 12 (E): N 115.356 115.356 118.123 -2.767 RESID 12 (E): HA 3.857 3.857 3.812 0.045 RESID 12 (E): C 179.598 179.598 179.198 0.400 RESID 12 (E): CA 60.317 60.317 60.148 0.169 RESID 12 (E): CB 28.642 28.642 28.888 -0.246 RESID 12 (E): H 9.800 9.800 9.075 0.725 RESID 13 (K): N 118.194 118.194 118.408 -0.214 RESID 13 (K): HA 4.246 4.246 4.103 0.143 RESID 13 (K): C 178.804 178.804 179.160 -0.356 RESID 13 (K): CA 58.143 58.143 58.608 -0.465 RESID 13 (K): CB 32.770 32.770 31.928 0.842 RESID 13 (K): H 7.160 7.160 7.374 -0.214 RESID 14 (R): N 120.949 120.949 120.115 0.834 RESID 14 (R): HA 3.892 3.892 3.901 -0.009 RESID 14 (R): C 176.858 176.858 178.595 -1.737 RESID 14 (R): CA 61.520 61.520 59.078 2.442 RESID 14 (R): CB 32.840 32.840 29.876 2.964 RESID 14 (R): H 7.686 7.686 8.186 -0.500 RESID 15 (K): N 119.224 119.224 119.548 -0.324 RESID 15 (K): HA 4.449 4.449 4.543 -0.094 RESID 15 (K): C 177.796 177.796 178.663 -0.867 RESID 15 (K): CA 57.366 57.366 59.024 -1.658 RESID 15 (K): CB 32.529 32.529 32.078 0.451 RESID 15 (K): H 8.667 8.667 8.033 0.634 RESID 16 (A): N 117.777 117.777 121.944 -4.167 RESID 16 (A): HA 4.164 4.164 4.092 0.072 RESID 16 (A): C 180.641 180.641 179.731 0.910 RESID 16 (A): CA 54.627 54.627 54.806 -0.179 RESID 16 (A): CB 18.114 18.114 17.960 0.153 RESID 16 (A): H 7.305 7.305 8.072 -0.767 RESID 17 (E): N 119.934 119.934 118.632 1.302 RESID 17 (E): HA 4.695 4.695 4.165 0.530 RESID 17 (E): C 178.339 178.339 178.816 -0.477 RESID 17 (E): CA 58.173 58.173 58.730 -0.557 RESID 17 (E): CB 28.765 28.765 29.628 -0.864 RESID 17 (E): H 7.849 7.849 8.378 -0.529 RESID 18 (S): N 117.685 117.685 114.649 3.036 RESID 18 (S): HA 3.542 3.542 4.192 -0.650 RESID 18 (S): C 178.206 178.206 177.031 1.175 RESID 18 (S): CA 62.108 62.108 61.103 1.005 RESID 18 (S): CB 59.839 59.839 62.909 -3.070 RESID 18 (S): H 8.785 8.785 8.197 0.588 RESID 19 (E): N 124.346 124.346 121.574 2.772 RESID 19 (E): HA 3.988 3.988 4.192 -0.204 RESID 19 (E): C 178.788 178.788 177.818 0.970 RESID 19 (E): CA 59.701 59.701 58.717 0.984 RESID 19 (E): CB 29.318 29.318 29.561 -0.243 RESID 19 (E): H 8.052 8.052 8.117 -0.065 RESID 20 (R): N 122.089 122.089 117.374 4.715 RESID 20 (R): HA 4.093 4.093 4.387 -0.294 RESID 20 (R): C 179.458 179.458 178.410 1.048 RESID 20 (R): CA 59.500 59.500 57.481 2.019 RESID 20 (R): CB 30.412 30.412 31.313 -0.901 RESID 20 (R): H 7.958 7.958 7.524 0.434 RESID 21 (I): N 119.893 119.893 120.447 -0.554 RESID 21 (I): HA 3.623 3.623 3.894 -0.271 RESID 21 (I): C 176.842 176.842 177.471 -0.629 RESID 21 (I): CA 65.145 65.145 65.129 0.016 RESID 21 (I): CB 38.195 38.195 37.817 0.378 RESID 21 (I): H 8.277 8.277 8.269 0.008 RESID 22 (A): N 121.816 121.816 120.797 1.019 RESID 22 (A): HA 4.071 4.071 4.145 -0.074 RESID 22 (A): C 179.199 179.199 177.359 1.840 RESID 22 (A): CA 54.519 54.519 54.090 0.429 RESID 22 (A): CB 18.001 18.001 18.744 -0.743 RESID 22 (A): H 7.962 7.962 7.653 0.309 RESID 23 (D): N 114.866 114.866 115.978 -1.112 RESID 23 (D): HA 4.401 4.401 4.589 -0.188 RESID 23 (D): C 177.324 177.324 177.339 -0.015 RESID 23 (D): CA 56.248 56.248 55.063 1.185 RESID 23 (D): CB 42.193 42.193 41.919 0.274 RESID 23 (D): H 7.368 7.368 7.884 -0.516 RESID 24 (R): N 116.868 116.868 118.530 -1.662 RESID 24 (R): HA 3.922 3.922 4.056 -0.134 RESID 24 (R): C 176.266 176.266 176.386 -0.120 RESID 24 (R): CA 57.158 57.158 56.471 0.687 RESID 24 (R): CB 31.477 31.477 31.688 -0.211 RESID 24 (R): H 7.815 7.815 7.781 0.034 RESID 25 (F): N 116.737 116.737 117.148 -0.411 RESID 25 (F): HA 5.084 5.084 4.987 0.097 RESID 25 (F): CA 54.304 54.304 55.065 -0.761 RESID 25 (F): CB 39.026 39.026 38.999 0.027 RESID 25 (F): H 8.658 8.658 7.970 0.688 RESID 26 (P): HA 4.503 4.503 4.375 0.128 RESID 26 (P): C 177.538 177.538 177.069 0.469 RESID 26 (P): CA 64.394 64.394 64.408 -0.014 RESID 26 (P): CB 31.961 31.961 31.966 -0.005 RESID 27 (N): N 114.596 114.596 115.917 -1.321 RESID 27 (N): HA 4.725 4.725 4.688 0.037 RESID 27 (N): C 174.678 174.678 174.042 0.636 RESID 27 (N): CA 52.868 52.868 52.187 0.681 RESID 27 (N): CB 38.331 38.331 37.601 0.730 RESID 27 (N): H 8.537 8.537 8.732 -0.195 RESID 28 (R): N 116.946 116.946 119.061 -2.115 RESID 28 (R): HA 4.769 4.769 4.522 0.247 RESID 28 (R): C 174.469 174.469 174.366 0.103 RESID 28 (R): CA 52.948 52.948 54.503 -1.555 RESID 28 (R): CB 32.941 32.941 33.542 -0.601 RESID 28 (R): H 7.580 7.580 7.198 0.382 RESID 29 (I): N 121.854 121.854 120.909 0.945 RESID 29 (I): HA 4.098 4.098 4.038 0.060 RESID 29 (I): CA 55.558 55.558 56.876 -1.318 RESID 29 (I): CB 38.805 38.805 39.595 -0.790 RESID 29 (I): H 9.262 9.262 8.667 0.595 RESID 30 (P): HA 4.856 4.856 4.449 0.407 RESID 30 (P): C 174.121 174.121 175.870 -1.749 RESID 30 (P): CA 61.705 61.705 62.279 -0.574 RESID 30 (P): CB 30.966 30.966 30.658 0.308 RESID 31 (V): N 127.197 127.197 118.817 8.380 RESID 31 (V): HA 4.997 4.997 4.785 0.212 RESID 31 (V): C 174.181 174.181 173.558 0.623 RESID 31 (V): CA 60.620 60.620 59.525 1.095 RESID 31 (V): CB 35.645 35.645 35.900 -0.255 RESID 31 (V): H 9.096 9.096 8.744 0.352 RESID 32 (I): N 127.157 127.157 121.428 5.729 RESID 32 (I): HA 4.917 4.917 4.607 0.310 RESID 32 (I): C 174.991 174.991 175.554 -0.563 RESID 32 (I): CA 56.589 56.589 59.136 -2.547 RESID 32 (I): CB 35.908 35.908 38.010 -2.102 RESID 32 (I): H 8.775 8.775 7.549 1.226 RESID 33 (C): N 129.280 129.280 127.911 1.369 RESID 33 (C): HA 5.559 5.559 4.815 0.744 RESID 33 (C): C 173.218 173.218 173.776 -0.558 RESID 33 (C): CA 57.121 57.121 58.431 -1.310 RESID 33 (C): CB 28.880 28.880 29.186 -0.306 RESID 33 (C): H 9.738 9.738 9.432 0.306 RESID 34 (E): N 124.130 124.130 123.947 0.183 RESID 34 (E): HA 4.977 4.977 4.790 0.187 RESID 34 (E): C 174.190 174.190 173.764 0.426 RESID 34 (E): CA 54.308 54.308 55.177 -0.869 RESID 34 (E): CB 35.281 35.281 33.711 1.570 RESID 34 (E): H 8.531 8.531 8.460 0.071 RESID 35 (K): N 123.562 123.562 123.347 0.215 RESID 35 (K): HA 3.056 3.056 3.927 -0.871 RESID 35 (K): C 177.452 177.452 176.880 0.572 RESID 35 (K): CA 56.374 56.374 54.650 1.724 RESID 35 (K): CB 32.750 32.750 33.282 -0.532 RESID 35 (K): H 8.949 8.949 8.614 0.335 RESID 36 (A): N 129.494 129.494 130.676 -1.182 RESID 36 (A): HA 4.163 4.163 4.066 0.097 RESID 36 (A): C 178.375 178.375 176.694 1.681 RESID 36 (A): CA 52.702 52.702 53.130 -0.428 RESID 36 (A): CB 18.673 18.673 19.362 -0.689 RESID 36 (A): H 8.561 8.561 7.898 0.663 RESID 37 (E): N 125.115 125.115 118.882 6.233 RESID 37 (E): HA 3.959 3.959 4.177 -0.218 RESID 37 (E): C 177.516 177.516 177.480 0.036 RESID 37 (E): CA 59.302 59.302 57.854 1.448 RESID 37 (E): CB 30.154 30.154 29.846 0.308 RESID 37 (E): H 8.648 8.648 8.466 0.182 RESID 38 (K): N 115.020 115.020 120.365 -5.345 RESID 38 (K): HA 4.188 4.188 4.098 0.090 RESID 38 (K): C 176.244 176.244 177.551 -1.307 RESID 38 (K): CA 56.564 56.564 57.551 -0.987 RESID 38 (K): CB 31.484 31.484 32.169 -0.684 RESID 38 (K): H 8.494 8.494 8.060 0.434 RESID 39 (S): N 113.091 113.091 112.774 0.317 RESID 39 (S): HA 4.535 4.535 4.580 -0.045 RESID 39 (S): C 174.896 174.896 174.620 0.276 RESID 39 (S): CA 57.985 57.985 59.235 -1.250 RESID 39 (S): CB 65.000 65.000 63.759 1.241 RESID 39 (S): H 7.346 7.346 7.857 -0.511 RESID 40 (D): N 127.375 127.375 122.352 5.023 RESID 40 (D): HA 4.782 4.782 4.805 -0.023 RESID 40 (D): C 175.205 175.205 176.902 -1.697 RESID 40 (D): CA 53.549 53.549 53.583 -0.034 RESID 40 (D): CB 39.916 39.916 42.420 -2.504 RESID 40 (D): H 8.744 8.744 8.636 0.108 RESID 41 (I): N 122.943 122.943 119.894 3.049 RESID 41 (I): HA 4.661 4.661 4.486 0.175 RESID 41 (I): CA 59.133 59.133 59.122 0.011 RESID 41 (I): CB 40.534 40.534 38.059 2.475 RESID 41 (I): H 7.649 7.649 7.843 -0.194 RESID 42 (P): HA 4.414 4.414 4.535 -0.121 RESID 42 (P): C 175.952 175.952 176.095 -0.143 RESID 42 (P): CA 63.829 63.829 62.552 1.277 RESID 42 (P): CB 32.895 32.895 32.286 0.609 RESID 43 (E): N 120.369 120.369 123.074 -2.705 RESID 43 (E): HA 4.298 4.298 4.224 0.074 RESID 43 (E): C 175.316 175.316 176.859 -1.543 RESID 43 (E): CA 56.400 56.400 56.429 -0.029 RESID 43 (E): CB 31.282 31.282 30.676 0.606 RESID 43 (E): H 8.393 8.393 8.455 -0.062 RESID 44 (I): N 123.670 123.670 125.362 -1.692 RESID 44 (I): HA 4.419 4.419 4.141 0.278 RESID 44 (I): C 174.786 174.786 176.128 -1.342 RESID 44 (I): CA 61.027 61.027 61.625 -0.598 RESID 44 (I): CB 40.509 40.509 39.183 1.326 RESID 44 (I): H 8.067 8.067 8.318 -0.251 RESID 45 (D): N 123.340 123.340 122.052 1.288 RESID 45 (D): HA 4.412 4.412 4.558 -0.146 RESID 45 (D): C 175.494 175.494 175.159 0.335 RESID 45 (D): CA 55.467 55.467 56.060 -0.594 RESID 45 (D): CB 40.320 40.320 41.234 -0.914 RESID 45 (D): H 8.468 8.468 8.792 -0.324 RESID 46 (K): N 121.295 121.295 112.714 8.581 RESID 46 (K): HA 4.428 4.428 4.762 -0.334 RESID 46 (K): CA 56.020 56.020 54.690 1.330 RESID 46 (K): CB 34.644 34.644 34.998 -0.354 RESID 46 (K): H 7.319 7.319 7.486 -0.167 RESID 47 (R): N 124.949 124.949 120.593 4.356 RESID 47 (R): HA 5.271 5.271 5.144 0.127 RESID 47 (R): C 173.546 173.546 175.040 -1.494 RESID 47 (R): CA 55.581 55.581 55.653 -0.072 RESID 47 (R): CB 32.992 32.992 30.634 2.358 RESID 47 (R): H 8.558 8.558 9.148 -0.590 RESID 48 (K): N 122.812 122.812 124.810 -1.998 RESID 48 (K): HA 5.030 5.030 4.271 0.759 RESID 48 (K): C 174.301 174.301 173.920 0.381 RESID 48 (K): CA 55.042 55.042 56.431 -1.389 RESID 48 (K): CB 34.065 34.065 34.404 -0.340 RESID 48 (K): H 7.440 7.440 8.154 -0.714 RESID 49 (Y): N 124.842 124.842 122.356 2.486 RESID 49 (Y): HA 4.721 4.721 4.623 0.098 RESID 49 (Y): C 173.674 173.674 173.891 -0.217 RESID 49 (Y): CA 57.192 57.192 57.559 -0.366 RESID 49 (Y): CB 43.123 43.123 41.986 1.137 RESID 49 (Y): H 9.590 9.590 8.947 0.643 RESID 50 (L): N 124.138 124.138 127.347 -3.209 RESID 50 (L): HA 4.753 4.753 4.655 0.098 RESID 50 (L): C 176.050 176.050 175.591 0.459 RESID 50 (L): CA 53.158 53.158 53.740 -0.583 RESID 50 (L): CB 41.155 41.155 41.278 -0.123 RESID 50 (L): H 8.901 8.901 8.536 0.365 RESID 51 (V): N 123.181 123.181 120.893 2.288 RESID 51 (V): HA 3.948 3.948 4.551 -0.603 RESID 51 (V): CA 59.724 59.724 59.510 0.214 RESID 51 (V): CB 33.605 33.605 32.117 1.488 RESID 51 (V): H 8.513 8.513 7.578 0.935 RESID 52 (P): HA 4.305 4.305 4.367 -0.062 RESID 52 (P): C 176.607 176.607 176.020 0.587 RESID 52 (P): CA 63.950 63.950 62.020 1.930 RESID 52 (P): CB 32.163 32.163 32.453 -0.290 RESID 53 (A): N 123.771 123.771 119.524 4.247 RESID 53 (A): HA 3.720 3.720 4.161 -0.441 RESID 53 (A): C 176.409 176.409 176.830 -0.421 RESID 53 (A): CA 54.742 54.742 52.509 2.233 RESID 53 (A): CB 18.948 18.948 19.248 -0.300 RESID 53 (A): H 7.926 7.926 8.261 -0.335 RESID 54 (D): N 111.152 111.152 117.608 -6.456 RESID 54 (D): HA 4.621 4.621 4.648 -0.027 RESID 54 (D): C 175.823 175.823 175.336 0.487 RESID 54 (D): CA 52.744 52.744 54.249 -1.505 RESID 54 (D): CB 39.861 39.861 41.154 -1.293 RESID 54 (D): H 8.106 8.106 8.003 0.103 RESID 55 (L): N 121.263 121.263 121.377 -0.114 RESID 55 (L): HA 4.351 4.351 4.445 -0.094 RESID 55 (L): C 177.459 177.459 176.628 0.831 RESID 55 (L): CA 55.472 55.472 56.041 -0.569 RESID 55 (L): CB 43.593 43.593 42.384 1.209 RESID 55 (L): H 7.295 7.295 8.000 -0.705 RESID 56 (T): N 114.222 114.222 115.337 -1.115 RESID 56 (T): HA 5.233 5.233 4.503 0.730 RESID 56 (T): C 176.538 176.538 175.317 1.221 RESID 56 (T): CA 60.318 60.318 60.686 -0.368 RESID 56 (T): CB 71.303 71.303 70.665 0.638 RESID 56 (T): H 8.476 8.476 7.897 0.579 RESID 57 (V): N 122.331 122.331 120.514 1.817 RESID 57 (V): HA 3.738 3.738 4.029 -0.291 RESID 57 (V): C 178.743 178.743 178.086 0.657 RESID 57 (V): CA 66.797 66.797 65.942 0.855 RESID 57 (V): CB 31.801 31.801 31.965 -0.164 RESID 57 (V): H 8.806 8.806 7.930 0.876 RESID 58 (G): N 105.470 105.470 105.170 0.300 RESID 58 (G): C 176.924 176.924 176.072 0.852 RESID 58 (G): CA 47.317 47.317 47.066 0.251 RESID 58 (G): H 9.381 9.381 8.059 1.322 RESID 59 (Q): N 121.492 121.492 118.904 2.588 RESID 59 (Q): HA 4.166 4.166 4.398 -0.232 RESID 59 (Q): C 178.605 178.605 177.501 1.104 RESID 59 (Q): CA 58.764 58.764 56.945 1.819 RESID 59 (Q): CB 29.129 29.129 29.261 -0.132 RESID 59 (Q): H 8.027 8.027 7.721 0.306 RESID 60 (F): N 122.595 122.595 121.257 1.338 RESID 60 (F): HA 4.291 4.291 4.298 -0.007 RESID 60 (F): C 176.690 176.690 177.177 -0.487 RESID 60 (F): CA 61.502 61.502 60.557 0.945 RESID 60 (F): CB 39.155 39.155 39.421 -0.266 RESID 60 (F): H 8.522 8.522 7.902 0.620 RESID 61 (V): N 118.720 118.720 119.985 -1.265 RESID 61 (V): HA 3.070 3.070 3.227 -0.157 RESID 61 (V): C 176.872 176.872 176.804 0.068 RESID 61 (V): CA 67.040 67.040 66.743 0.297 RESID 61 (V): CB 31.119 31.119 31.385 -0.266 RESID 61 (V): H 8.705 8.705 8.483 0.222 RESID 62 (Y): N 118.462 118.462 118.125 0.337 RESID 62 (Y): HA 3.987 3.987 4.074 -0.087 RESID 62 (Y): C 177.325 177.325 175.821 1.504 RESID 62 (Y): CA 61.685 61.685 60.397 1.288 RESID 62 (Y): CB 37.906 37.906 37.742 0.164 RESID 62 (Y): H 7.373 7.373 8.092 -0.719 RESID 63 (V): N 119.137 119.137 117.130 2.007 RESID 63 (V): HA 3.342 3.342 3.238 0.104 RESID 63 (V): C 178.326 178.326 177.477 0.849 RESID 63 (V): CA 66.615 66.615 64.488 2.127 RESID 63 (V): CB 31.157 31.157 31.771 -0.614 RESID 63 (V): H 7.376 7.376 7.415 -0.039 RESID 64 (I): N 118.858 118.858 119.326 -0.468 RESID 64 (I): HA 3.279 3.279 3.655 -0.376 RESID 64 (I): C 177.653 177.653 178.326 -0.673 RESID 64 (I): CA 63.682 63.682 61.877 1.805 RESID 64 (I): CB 36.150 36.150 35.717 0.433 RESID 64 (I): H 7.366 7.366 6.767 0.599 RESID 65 (R): N 118.729 118.729 118.536 0.193 RESID 65 (R): HA 3.397 3.397 4.074 -0.677 RESID 65 (R): C 178.284 178.284 177.588 0.696 RESID 65 (R): CA 60.078 60.078 57.440 2.638 RESID 65 (R): CB 30.022 30.022 29.993 0.029 RESID 65 (R): H 8.463 8.463 8.375 0.088 RESID 66 (K): N 116.643 116.643 119.098 -2.455 RESID 66 (K): HA 3.951 3.951 4.118 -0.167 RESID 66 (K): C 178.989 178.989 178.381 0.608 RESID 66 (K): CA 58.347 58.347 58.751 -0.404 RESID 66 (K): CB 31.938 31.938 32.416 -0.478 RESID 66 (K): H 7.536 7.536 7.840 -0.304 RESID 67 (R): N 119.051 119.051 119.396 -0.345 RESID 67 (R): HA 4.104 4.104 4.096 0.008 RESID 67 (R): C 178.122 178.122 178.544 -0.422 RESID 67 (R): CA 58.182 58.182 58.689 -0.507 RESID 67 (R): CB 30.273 30.273 30.397 -0.124 RESID 67 (R): H 7.783 7.783 7.618 0.165 RESID 68 (I): N 112.456 112.456 113.258 -0.802 RESID 68 (I): HA 4.223 4.223 4.023 0.200 RESID 68 (I): C 174.568 174.568 175.425 -0.857 RESID 68 (I): CA 61.502 61.502 61.637 -0.135 RESID 68 (I): CB 38.643 38.643 37.867 0.776 RESID 68 (I): H 7.675 7.675 7.181 0.494 RESID 69 (M): N 118.509 118.509 113.087 5.422 RESID 69 (M): HA 3.982 3.982 4.144 -0.162 RESID 69 (M): C 175.482 175.482 174.956 0.526 RESID 69 (M): CA 55.811 55.811 55.943 -0.132 RESID 69 (M): CB 29.392 29.392 30.125 -0.733 RESID 69 (M): H 7.805 7.805 7.539 0.266 RESID 70 (L): N 121.952 121.952 122.062 -0.110 RESID 70 (L): HA 4.603 4.603 4.482 0.121 RESID 70 (L): CA 52.560 52.560 53.397 -0.837 RESID 70 (L): CB 44.045 44.045 42.150 1.895 RESID 70 (L): H 7.493 7.493 7.587 -0.094 RESID 71 (P): HA 4.678 4.678 4.818 -0.140 RESID 71 (P): CA 62.124 62.124 61.251 0.873 RESID 71 (P): CB 31.307 31.307 30.974 0.332 RESID 72 (P): HA 4.123 4.123 4.384 -0.261 RESID 72 (P): C 177.052 177.052 176.625 0.427 RESID 72 (P): CA 64.924 64.924 64.238 0.686 RESID 72 (P): CB 32.049 32.049 32.059 -0.010 RESID 73 (E): N 115.091 115.091 116.408 -1.317 RESID 73 (E): HA 4.181 4.181 4.310 -0.129 RESID 73 (E): C 176.459 176.459 176.541 -0.082 RESID 73 (E): CA 57.774 57.774 56.574 1.200 RESID 73 (E): CB 28.321 28.321 29.003 -0.682 RESID 73 (E): H 9.065 9.065 8.666 0.399 RESID 74 (K): N 121.755 121.755 119.261 2.494 RESID 74 (K): HA 4.520 4.520 4.586 -0.066 RESID 74 (K): C 174.789 174.789 174.518 0.271 RESID 74 (K): CA 54.789 54.789 54.789 -0.000 RESID 74 (K): CB 32.882 32.882 35.818 -2.936 RESID 74 (K): H 7.797 7.797 7.485 0.312 RESID 75 (A): N 127.848 127.848 121.180 6.668 RESID 75 (A): HA 4.072 4.072 4.604 -0.532 RESID 75 (A): C 175.710 175.710 174.927 0.783 RESID 75 (A): CA 52.226 52.226 51.235 0.991 RESID 75 (A): CB 20.956 20.956 21.977 -1.021 RESID 75 (A): H 8.410 8.410 8.406 0.004 RESID 76 (I): N 114.298 114.298 121.056 -6.758 RESID 76 (I): HA 4.593 4.593 5.047 -0.454 RESID 76 (I): C 172.379 172.379 173.804 -1.425 RESID 76 (I): CA 59.699 59.699 60.697 -0.998 RESID 76 (I): CB 41.218 41.218 40.841 0.377 RESID 76 (I): H 7.193 7.193 7.905 -0.712 RESID 77 (F): N 124.094 124.094 126.918 -2.824 RESID 77 (F): HA 4.556 4.556 4.916 -0.360 RESID 77 (F): C 174.359 174.359 174.801 -0.442 RESID 77 (F): CA 56.596 56.596 56.232 0.364 RESID 77 (F): CB 42.370 42.370 41.922 0.448 RESID 77 (F): H 8.931 8.931 9.320 -0.389 RESID 78 (I): N 117.724 117.724 121.995 -4.271 RESID 78 (I): HA 5.233 5.233 4.986 0.247 RESID 78 (I): C 173.334 173.334 175.093 -1.759 RESID 78 (I): CA 58.130 58.130 60.670 -2.540 RESID 78 (I): CB 39.360 39.360 38.382 0.978 RESID 78 (I): H 8.025 8.025 8.881 -0.856 RESID 79 (F): N 121.084 121.084 126.236 -5.152 RESID 79 (F): HA 5.365 5.365 5.009 0.356 RESID 79 (F): C 176.270 176.270 174.595 1.675 RESID 79 (F): CA 55.948 55.948 56.685 -0.737 RESID 79 (F): CB 42.763 42.763 42.340 0.423 RESID 79 (F): H 9.210 9.210 9.096 0.114 RESID 80 (V): N 117.974 117.974 123.997 -6.023 RESID 80 (V): HA 4.520 4.520 4.447 0.073 RESID 80 (V): C 175.699 175.699 175.472 0.227 RESID 80 (V): CA 60.484 60.484 61.555 -1.071 RESID 80 (V): CB 34.263 34.263 32.706 1.557 RESID 80 (V): H 8.832 8.832 9.072 -0.240 RESID 81 (N): N 127.615 127.615 125.549 2.066 RESID 81 (N): HA 4.339 4.339 4.434 -0.095 RESID 81 (N): C 174.036 174.036 174.158 -0.122 RESID 81 (N): CA 55.231 55.231 54.098 1.133 RESID 81 (N): CB 37.408 37.408 37.632 -0.224 RESID 81 (N): H 9.689 9.689 9.230 0.459 RESID 82 (D): N 112.699 112.699 112.005 0.694 RESID 82 (D): HA 4.135 4.135 4.276 -0.141 RESID 82 (D): C 174.560 174.560 175.255 -0.695 RESID 82 (D): CA 55.638 55.638 55.240 0.398 RESID 82 (D): CB 39.564 39.564 39.054 0.510 RESID 82 (D): H 8.772 8.772 8.562 0.210 RESID 83 (T): N 112.567 112.567 114.138 -1.571 RESID 83 (T): HA 4.715 4.715 4.680 0.035 RESID 83 (T): C 172.200 172.200 173.056 -0.856 RESID 83 (T): CA 60.868 60.868 61.515 -0.647 RESID 83 (T): CB 72.206 72.206 71.408 0.798 RESID 83 (T): H 8.080 8.080 7.366 0.714 RESID 84 (L): N 125.810 125.810 129.861 -4.051 RESID 84 (L): HA 5.127 5.127 4.972 0.155 RESID 84 (L): CA 51.927 51.927 51.806 0.121 RESID 84 (L): CB 42.779 42.779 42.745 0.034 RESID 84 (L): H 8.520 8.520 8.642 -0.122 RESID 85 (P): HA 4.835 4.835 4.754 0.081 RESID 85 (P): CA 60.910 60.910 61.264 -0.354 RESID 85 (P): CB 30.852 30.852 31.084 -0.232 RESID 86 (P): HA 4.577 4.577 4.529 0.048 RESID 86 (P): C 177.830 177.830 176.707 1.123 RESID 86 (P): CA 62.424 62.424 62.502 -0.078 RESID 86 (P): CB 31.910 31.910 32.237 -0.327 RESID 87 (T): N 114.642 114.642 107.545 7.097 RESID 87 (T): HA 3.802 3.802 4.374 -0.572 RESID 87 (T): C 175.702 175.702 175.899 -0.197 RESID 87 (T): CA 65.079 65.079 64.184 0.895 RESID 87 (T): CB 68.818 68.818 69.064 -0.246 RESID 87 (T): H 8.291 8.291 8.058 0.233 RESID 88 (A): N 119.706 119.706 123.079 -3.373 RESID 88 (A): HA 4.420 4.420 4.316 0.104 RESID 88 (A): C 177.690 177.690 178.192 -0.502 RESID 88 (A): CA 52.118 52.118 52.320 -0.202 RESID 88 (A): CB 19.334 19.334 17.547 1.787 RESID 88 (A): H 8.031 8.031 8.126 -0.095 RESID 89 (A): N 120.388 120.388 122.209 -1.821 RESID 89 (A): HA 4.179 4.179 4.265 -0.086 RESID 89 (A): C 176.520 176.520 176.515 0.005 RESID 89 (A): CA 52.454 52.454 51.029 1.425 RESID 89 (A): CB 19.301 19.301 16.962 2.339 RESID 89 (A): H 7.465 7.465 8.105 -0.640 RESID 90 (L): N 119.307 119.307 122.222 -2.915 RESID 90 (L): HA 4.490 4.490 3.973 0.517 RESID 90 (L): C 179.555 179.555 178.013 1.542 RESID 90 (L): CA 54.578 54.578 56.136 -1.558 RESID 90 (L): CB 42.689 42.689 41.909 0.780 RESID 90 (L): H 8.458 8.458 8.385 0.073 RESID 91 (M): N 121.586 121.586 124.544 -2.958 RESID 91 (M): HA 4.231 4.231 4.006 0.225 RESID 91 (M): C 178.860 178.860 178.756 0.104 RESID 91 (M): CA 56.938 56.938 57.971 -1.033 RESID 91 (M): CB 29.372 29.372 31.176 -1.804 RESID 91 (M): H 9.203 9.203 8.409 0.794 RESID 92 (S): N 112.826 112.826 115.230 -2.404 RESID 92 (S): HA 3.978 3.978 4.121 -0.143 RESID 92 (S): C 176.318 176.318 175.858 0.460 RESID 92 (S): CA 60.871 60.871 60.563 0.308 RESID 92 (S): CB 61.575 61.575 62.963 -1.388 RESID 92 (S): H 8.717 8.717 8.500 0.217 RESID 93 (A): N 126.735 126.735 122.923 3.812 RESID 93 (A): HA 4.357 4.357 4.308 0.049 RESID 93 (A): C 180.789 180.789 180.180 0.609 RESID 93 (A): CA 54.841 54.841 54.236 0.605 RESID 93 (A): CB 18.603 18.603 19.075 -0.472 RESID 93 (A): H 7.058 7.058 7.739 -0.681 RESID 94 (I): N 118.720 118.720 119.883 -1.163 RESID 94 (I): HA 4.063 4.063 3.673 0.390 RESID 94 (I): C 178.326 178.326 177.229 1.097 RESID 94 (I): CA 62.755 62.755 64.234 -1.479 RESID 94 (I): CB 36.410 36.410 36.995 -0.585 RESID 94 (I): H 7.872 7.872 8.254 -0.382 RESID 95 (Y): N 120.697 120.697 118.139 2.558 RESID 95 (Y): HA 4.007 4.007 4.211 -0.204 RESID 95 (Y): C 176.022 176.022 175.960 0.062 RESID 95 (Y): CA 62.187 62.187 59.966 2.221 RESID 95 (Y): CB 39.093 39.093 38.544 0.548 RESID 95 (Y): H 8.841 8.841 8.125 0.716 RESID 96 (Q): N 114.982 114.982 117.937 -2.955 RESID 96 (Q): HA 3.778 3.778 4.376 -0.598 RESID 96 (Q): C 177.250 177.250 176.381 0.869 RESID 96 (Q): CA 58.719 58.719 56.414 2.305 RESID 96 (Q): CB 28.286 28.286 29.169 -0.883 RESID 96 (Q): H 7.757 7.757 7.748 0.009 RESID 97 (E): N 114.340 114.340 117.704 -3.364 RESID 97 (E): HA 4.099 4.099 4.292 -0.193 RESID 97 (E): C 178.140 178.140 176.838 1.302 RESID 97 (E): CA 57.886 57.886 56.622 1.264 RESID 97 (E): CB 31.589 31.589 31.419 0.170 RESID 97 (E): H 7.117 7.117 7.870 -0.753 RESID 98 (H): N 113.377 113.377 117.316 -3.939 RESID 98 (H): HA 4.829 4.829 4.773 0.056 RESID 98 (H): C 175.856 175.856 174.279 1.577 RESID 98 (H): CA 56.738 56.738 54.452 2.286 RESID 98 (H): CB 32.930 32.930 30.809 2.121 RESID 98 (H): H 8.247 8.247 8.004 0.243 RESID 99 (K): N 120.905 120.905 118.672 2.233 RESID 99 (K): HA 3.994 3.994 3.714 0.280 RESID 99 (K): C 174.832 174.832 175.610 -0.778 RESID 99 (K): CA 57.693 57.693 56.748 0.945 RESID 99 (K): CB 31.703 31.703 32.495 -0.792 RESID 99 (K): H 8.065 8.065 7.650 0.415 RESID 100 (D): N 124.188 124.188 118.489 5.699 RESID 100 (D): HA 4.765 4.765 4.822 -0.057 RESID 100 (D): C 177.692 177.692 176.200 1.492 RESID 100 (D): CA 54.030 54.030 52.372 1.658 RESID 100 (D): CB 43.429 43.429 43.811 -0.382 RESID 100 (D): H 9.027 9.027 8.124 0.903 RESID 101 (K): N 125.898 125.898 119.699 6.199 RESID 101 (K): HA 4.239 4.239 4.150 0.089 RESID 101 (K): C 178.053 178.053 177.478 0.575 RESID 101 (K): CA 59.482 59.482 58.947 0.535 RESID 101 (K): CB 32.821 32.821 32.782 0.039 RESID 101 (K): H 8.678 8.678 8.792 -0.114 RESID 102 (D): N 119.326 119.326 115.908 3.418 RESID 102 (D): HA 4.127 4.127 4.530 -0.403 RESID 102 (D): C 176.833 176.833 176.970 -0.137 RESID 102 (D): CA 54.666 54.666 54.402 0.264 RESID 102 (D): CB 39.848 39.848 40.941 -1.093 RESID 102 (D): H 10.276 10.276 8.231 2.045 RESID 103 (G): N 106.059 106.059 107.510 -1.451 RESID 103 (G): C 174.655 174.655 174.812 -0.157 RESID 103 (G): CA 45.319 45.319 45.703 -0.384 RESID 103 (G): H 8.173 8.173 8.042 0.131 RESID 104 (F): N 121.781 121.781 122.091 -0.310 RESID 104 (F): HA 4.682 4.682 4.335 0.347 RESID 104 (F): C 174.830 174.830 175.854 -1.024 RESID 104 (F): CA 59.377 59.377 59.797 -0.420 RESID 104 (F): CB 39.938 39.938 39.402 0.536 RESID 104 (F): H 9.600 9.600 7.690 1.910 RESID 105 (L): N 119.929 119.929 123.139 -3.210 RESID 105 (L): HA 4.897 4.897 4.230 0.667 RESID 105 (L): C 173.947 173.947 175.945 -1.998 RESID 105 (L): CA 53.463 53.463 54.281 -0.818 RESID 105 (L): CB 45.066 45.066 43.594 1.472 RESID 105 (L): H 8.376 8.376 8.314 0.062 RESID 106 (Y): N 127.637 127.637 120.447 7.190 RESID 106 (Y): HA 4.992 4.992 4.898 0.094 RESID 106 (Y): C 176.099 176.099 174.625 1.474 RESID 106 (Y): CA 58.893 58.893 57.199 1.694 RESID 106 (Y): CB 38.140 38.140 39.855 -1.715 RESID 106 (Y): H 9.124 9.124 8.649 0.475 RESID 107 (V): N 121.630 121.630 121.527 0.103 RESID 107 (V): HA 5.135 5.135 4.579 0.556 RESID 107 (V): C 175.722 175.722 174.862 0.860 RESID 107 (V): CA 59.587 59.587 59.832 -0.245 RESID 107 (V): CB 34.787 34.787 34.217 0.570 RESID 107 (V): H 9.560 9.560 8.354 1.206 RESID 108 (T): N 119.845 119.845 118.238 1.607 RESID 108 (T): HA 6.155 6.155 5.575 0.580 RESID 108 (T): C 174.158 174.158 173.318 0.840 RESID 108 (T): CA 59.869 59.869 61.332 -1.463 RESID 108 (T): CB 72.268 72.268 72.454 -0.186 RESID 108 (T): H 9.061 9.061 8.118 0.943 RESID 109 (Y): N 119.706 119.706 119.187 0.519 RESID 109 (Y): HA 6.332 6.332 5.891 0.441 RESID 109 (Y): C 173.366 173.366 173.530 -0.164 RESID 109 (Y): CA 54.655 54.655 55.554 -0.899 RESID 109 (Y): CB 42.250 42.250 41.398 0.852 RESID 109 (Y): H 8.461 8.461 8.849 -0.388 RESID 110 (S): N 112.907 112.907 117.353 -4.446 RESID 110 (S): HA 4.745 4.745 4.927 -0.182 RESID 110 (S): C 173.692 173.692 175.204 -1.512 RESID 110 (S): CA 56.044 56.044 55.618 0.426 RESID 110 (S): CB 66.177 66.177 66.966 -0.789 RESID 110 (S): H 9.089 9.089 9.124 -0.035 RESID 111 (G): N 111.054 111.054 107.104 3.950 RESID 111 (G): C 173.331 173.331 174.463 -1.132 RESID 111 (G): CA 45.341 45.341 45.301 0.040 RESID 111 (G): H 8.443 8.443 8.825 -0.382 RESID 112 (E): N 118.801 118.801 118.071 0.730 RESID 112 (E): HA 4.660 4.660 4.668 -0.008 RESID 112 (E): C 174.538 174.538 174.741 -0.203 RESID 112 (E): CA 55.642 55.642 54.493 1.149 RESID 112 (E): CB 32.930 32.930 31.300 1.630 RESID 112 (E): H 8.413 8.413 7.434 0.979 RESID 113 (N): N 118.152 118.152 118.262 -0.110 RESID 113 (N): HA 4.187 4.187 4.163 0.024 RESID 113 (N): C 175.011 175.011 174.323 0.688 RESID 113 (N): CA 51.910 51.910 53.422 -1.512 RESID 113 (N): CB 36.865 36.865 38.310 -1.445 RESID 113 (N): H 8.207 8.207 8.560 -0.353 RESID 114 (T): N 112.887 112.887 111.689 1.198 RESID 114 (T): HA 4.190 4.190 4.767 -0.577 RESID 114 (T): C 173.575 173.575 172.625 0.950 RESID 114 (T): CA 61.149 61.149 60.735 0.414 RESID 114 (T): CB 69.859 69.859 71.937 -2.078 RESID 114 (T): H 7.411 7.411 7.618 -0.207 RESID 115 (F): N 121.474 121.474 118.762 2.712 RESID 115 (F): HA 4.451 4.451 4.674 -0.223 RESID 115 (F): C 175.078 175.078 175.069 0.009 RESID 115 (F): CA 57.681 57.681 56.188 1.493 RESID 115 (F): CB 39.569 39.569 38.948 0.621 RESID 115 (F): H 8.021 8.021 7.471 0.550 N HA C CA CB H RESID 2 (K): 5.797 -0.711 1.487 0.246 -1.563 0.042 RESID 3 (S): 2.603 0.066 0.688 -0.878 0.210 0.495 RESID 4 (T): 12.390 0.198 -1.047 -0.955 0.585 1.882 RESID 5 (F): 1.660 -0.005 -0.123 0.468 2.056 0.316 RESID 6 (K): -3.808 0.286 0.333 1.451 1.560 0.215 RESID 7 (S): 1.852 -0.067 0.572 0.361 1.123 -0.464 RESID 8 (E): 2.202 -0.444 -0.452 0.530 -0.167 0.608 RESID 9 (Y): -1.403 0.005 ----- -0.322 3.693 -0.073 RESID 10 (P): ----- 0.058 -0.135 0.248 0.229 ----- RESID 11 (F): 3.765 -0.375 -1.024 0.924 0.766 0.696 RESID 12 (E): -2.767 0.045 0.400 0.169 -0.246 0.725 RESID 13 (K): -0.214 0.143 -0.356 -0.465 0.842 -0.214 RESID 14 (R): 0.834 -0.009 -1.737 2.442 2.964 -0.500 RESID 15 (K): -0.324 -0.094 -0.867 -1.658 0.451 0.634 RESID 16 (A): -4.167 0.072 0.910 -0.179 0.153 -0.767 RESID 17 (E): 1.302 0.530 -0.477 -0.557 -0.864 -0.529 RESID 18 (S): 3.036 -0.650 1.175 1.005 -3.070 0.588 RESID 19 (E): 2.772 -0.204 0.970 0.984 -0.243 -0.065 RESID 20 (R): 4.715 -0.294 1.048 2.019 -0.901 0.434 RESID 21 (I): -0.554 -0.271 -0.629 0.016 0.378 0.008 RESID 22 (A): 1.019 -0.074 1.840 0.429 -0.743 0.309 RESID 23 (D): -1.112 -0.188 -0.015 1.185 0.274 -0.516 RESID 24 (R): -1.662 -0.134 -0.120 0.687 -0.211 0.034 RESID 25 (F): -0.411 0.097 ----- -0.761 0.027 0.688 RESID 26 (P): ----- 0.128 0.469 -0.014 -0.005 ----- RESID 27 (N): -1.321 0.037 0.636 0.681 0.730 -0.195 RESID 28 (R): -2.115 0.247 0.103 -1.555 -0.601 0.382 RESID 29 (I): 0.945 0.060 ----- -1.318 -0.790 0.595 RESID 30 (P): ----- 0.407 -1.749 -0.574 0.308 ----- RESID 31 (V): 8.380 0.212 0.623 1.095 -0.255 0.352 RESID 32 (I): 5.729 0.310 -0.563 -2.547 -2.102 1.226 RESID 33 (C): 1.369 0.744 -0.558 -1.310 -0.306 0.306 RESID 34 (E): 0.183 0.187 0.426 -0.869 1.570 0.071 RESID 35 (K): 0.215 -0.871 0.572 1.724 -0.532 0.335 RESID 36 (A): -1.182 0.097 1.681 -0.428 -0.689 0.663 RESID 37 (E): 6.233 -0.218 0.036 1.448 0.308 0.182 RESID 38 (K): -5.345 0.090 -1.307 -0.987 -0.684 0.434 RESID 39 (S): 0.317 -0.045 0.276 -1.250 1.241 -0.511 RESID 40 (D): 5.023 -0.023 -1.697 -0.034 -2.504 0.108 RESID 41 (I): 3.049 0.175 ----- 0.011 2.475 -0.194 RESID 42 (P): ----- -0.121 -0.143 1.277 0.609 ----- RESID 43 (E): -2.705 0.074 -1.543 -0.029 0.606 -0.062 RESID 44 (I): -1.692 0.278 -1.342 -0.598 1.326 -0.251 RESID 45 (D): 1.288 -0.146 0.335 -0.594 -0.914 -0.324 RESID 46 (K): 8.581 -0.334 ----- 1.330 -0.354 -0.167 RESID 47 (R): 4.356 0.127 -1.494 -0.072 2.358 -0.590 RESID 48 (K): -1.998 0.759 0.381 -1.389 -0.340 -0.714 RESID 49 (Y): 2.486 0.098 -0.217 -0.366 1.137 0.643 RESID 50 (L): -3.209 0.098 0.459 -0.583 -0.123 0.365 RESID 51 (V): 2.288 -0.603 ----- 0.214 1.488 0.935 RESID 52 (P): ----- -0.062 0.587 1.930 -0.290 ----- RESID 53 (A): 4.247 -0.441 -0.421 2.233 -0.300 -0.335 RESID 54 (D): -6.456 -0.027 0.487 -1.505 -1.293 0.103 RESID 55 (L): -0.114 -0.094 0.831 -0.569 1.209 -0.705 RESID 56 (T): -1.115 0.730 1.221 -0.368 0.638 0.579 RESID 57 (V): 1.817 -0.291 0.657 0.855 -0.164 0.876 RESID 58 (G): 0.300 ----- 0.852 0.251 ----- 1.322 RESID 59 (Q): 2.588 -0.232 1.104 1.819 -0.132 0.306 RESID 60 (F): 1.338 -0.007 -0.487 0.945 -0.266 0.620 RESID 61 (V): -1.265 -0.157 0.068 0.297 -0.266 0.222 RESID 62 (Y): 0.337 -0.087 1.504 1.288 0.164 -0.719 RESID 63 (V): 2.007 0.104 0.849 2.127 -0.614 -0.039 RESID 64 (I): -0.468 -0.376 -0.673 1.805 0.433 0.599 RESID 65 (R): 0.193 -0.677 0.696 2.638 0.029 0.088 RESID 66 (K): -2.455 -0.167 0.608 -0.404 -0.478 -0.304 RESID 67 (R): -0.345 0.008 -0.422 -0.507 -0.124 0.165 RESID 68 (I): -0.802 0.200 -0.857 -0.135 0.776 0.494 RESID 69 (M): 5.422 -0.162 0.526 -0.132 -0.733 0.266 RESID 70 (L): -0.110 0.121 ----- -0.837 1.895 -0.094 RESID 71 (P): ----- -0.140 ----- 0.873 0.332 ----- RESID 72 (P): ----- -0.261 0.427 0.686 -0.010 ----- RESID 73 (E): -1.317 -0.129 -0.082 1.200 -0.682 0.399 RESID 74 (K): 2.494 -0.066 0.271 -0.000 -2.936 0.312 RESID 75 (A): 6.668 -0.532 0.783 0.991 -1.021 0.004 RESID 76 (I): -6.758 -0.454 -1.425 -0.998 0.377 -0.712 RESID 77 (F): -2.824 -0.360 -0.442 0.364 0.448 -0.389 RESID 78 (I): -4.271 0.247 -1.759 -2.540 0.978 -0.856 RESID 79 (F): -5.152 0.356 1.675 -0.737 0.423 0.114 RESID 80 (V): -6.023 0.073 0.227 -1.071 1.557 -0.240 RESID 81 (N): 2.066 -0.095 -0.122 1.133 -0.224 0.459 RESID 82 (D): 0.694 -0.141 -0.695 0.398 0.510 0.210 RESID 83 (T): -1.571 0.035 -0.856 -0.647 0.798 0.714 RESID 84 (L): -4.051 0.155 ----- 0.121 0.034 -0.122 RESID 85 (P): ----- 0.081 ----- -0.354 -0.232 ----- RESID 86 (P): ----- 0.048 1.123 -0.078 -0.327 ----- RESID 87 (T): 7.097 -0.572 -0.197 0.895 -0.246 0.233 RESID 88 (A): -3.373 0.104 -0.502 -0.202 1.787 -0.095 RESID 89 (A): -1.821 -0.086 0.005 1.425 2.339 -0.640 RESID 90 (L): -2.915 0.517 1.542 -1.558 0.780 0.073 RESID 91 (M): -2.958 0.225 0.104 -1.033 -1.804 0.794 RESID 92 (S): -2.404 -0.143 0.460 0.308 -1.388 0.217 RESID 93 (A): 3.812 0.049 0.609 0.605 -0.472 -0.681 RESID 94 (I): -1.163 0.390 1.097 -1.479 -0.585 -0.382 RESID 95 (Y): 2.558 -0.204 0.062 2.221 0.548 0.716 RESID 96 (Q): -2.955 -0.598 0.869 2.305 -0.883 0.009 RESID 97 (E): -3.364 -0.193 1.302 1.264 0.170 -0.753 RESID 98 (H): -3.939 0.056 1.577 2.286 2.121 0.243 RESID 99 (K): 2.233 0.280 -0.778 0.945 -0.792 0.415 RESID 100 (D): 5.699 -0.057 1.492 1.658 -0.382 0.903 RESID 101 (K): 6.199 0.089 0.575 0.535 0.039 -0.114 RESID 102 (D): 3.418 -0.403 -0.137 0.264 -1.093 2.045 RESID 103 (G): -1.451 ----- -0.157 -0.384 ----- 0.131 RESID 104 (F): -0.310 0.347 -1.024 -0.420 0.536 1.910 RESID 105 (L): -3.210 0.667 -1.998 -0.818 1.472 0.062 RESID 106 (Y): 7.190 0.094 1.474 1.694 -1.715 0.475 RESID 107 (V): 0.103 0.556 0.860 -0.245 0.570 1.206 RESID 108 (T): 1.607 0.580 0.840 -1.463 -0.186 0.943 RESID 109 (Y): 0.519 0.441 -0.164 -0.899 0.852 -0.388 RESID 110 (S): -4.446 -0.182 -1.512 0.426 -0.789 -0.035 RESID 111 (G): 3.950 ----- -1.132 0.040 ----- -0.382 RESID 112 (E): 0.730 -0.008 -0.203 1.149 1.630 0.979 RESID 113 (N): -0.110 0.024 0.688 -1.512 -1.445 -0.353 RESID 114 (T): 1.198 -0.577 0.950 0.414 -2.078 -0.207 RESID 115 (F): 2.712 -0.223 0.009 1.493 0.621 0.550 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 106 Average Difference: -0.552 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 118 Average Difference: 0.005 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 105 Average Difference: -0.102 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 115 Average Difference: -0.192 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 112 Average Difference: -0.092 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 106 Average Difference: -0.184 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 121.780 0.630 RESID 1 (M): HA 4.455 4.455 4.736 -0.281 RESID 1 (M): C 175.655 175.655 174.247 1.408 RESID 1 (M): CA 55.438 55.438 54.427 1.011 RESID 1 (M): CB 33.126 33.126 35.670 -2.544 RESID 1 (M): H 8.425 8.425 8.471 -0.046 RESID 2 (K): N 123.656 123.656 118.419 5.237 RESID 2 (K): HA 4.326 4.326 4.504 -0.178 RESID 2 (K): C 176.266 176.266 176.142 0.124 RESID 2 (K): CA 56.348 56.348 55.706 0.642 RESID 2 (K): CB 33.219 33.219 33.703 -0.484 RESID 2 (K): H 8.512 8.512 8.262 0.250 RESID 3 (S): N 118.350 118.350 114.185 4.165 RESID 3 (S): HA 4.631 4.631 4.498 0.133 RESID 3 (S): C 175.421 175.421 174.591 0.830 RESID 3 (S): CA 57.629 57.629 58.747 -1.118 RESID 3 (S): CB 64.079 64.079 64.135 -0.056 RESID 3 (S): H 8.426 8.426 7.871 0.555 RESID 4 (T): N 127.775 127.775 111.053 16.722 RESID 4 (T): HA 4.482 4.482 4.372 0.110 RESID 4 (T): C 174.680 174.680 174.535 0.145 RESID 4 (T): CA 62.001 62.001 62.718 -0.717 RESID 4 (T): CB 70.137 70.137 69.461 0.676 RESID 4 (T): H 9.971 9.971 8.414 1.557 RESID 5 (F): N 123.021 123.021 122.249 0.772 RESID 5 (F): HA 4.125 4.125 4.274 -0.149 RESID 5 (F): C 177.064 177.064 175.907 1.157 RESID 5 (F): CA 63.041 63.041 61.014 2.027 RESID 5 (F): CB 40.828 40.828 39.133 1.695 RESID 5 (F): H 8.863 8.863 8.543 0.320 RESID 6 (K): N 114.006 114.006 117.611 -3.605 RESID 6 (K): HA 3.916 3.916 3.572 0.344 RESID 6 (K): C 177.535 177.535 177.725 -0.190 RESID 6 (K): CA 60.026 60.026 57.640 2.386 RESID 6 (K): CB 33.611 33.611 32.219 1.391 RESID 6 (K): H 8.661 8.661 8.303 0.358 RESID 7 (S): N 111.149 111.149 114.036 -2.887 RESID 7 (S): HA 4.275 4.275 4.270 0.005 RESID 7 (S): C 175.689 175.689 175.155 0.534 RESID 7 (S): CA 60.007 60.007 59.731 0.276 RESID 7 (S): CB 63.759 63.759 62.574 1.185 RESID 7 (S): H 7.552 7.552 8.113 -0.561 RESID 8 (E): N 122.296 122.296 120.675 1.621 RESID 8 (E): HA 3.818 3.818 4.240 -0.422 RESID 8 (E): C 176.068 176.068 175.679 0.389 RESID 8 (E): CA 58.137 58.137 57.361 0.776 RESID 8 (E): CB 30.965 30.965 31.029 -0.064 RESID 8 (E): H 7.924 7.924 7.569 0.355 RESID 9 (Y): N 115.131 115.131 114.087 1.044 RESID 9 (Y): HA 5.066 5.066 4.810 0.256 RESID 9 (Y): CA 53.958 53.958 54.002 -0.044 RESID 9 (Y): CB 41.055 41.055 37.925 3.130 RESID 9 (Y): H 7.052 7.052 6.786 0.266 RESID 10 (P): HA 4.708 4.708 4.628 0.080 RESID 10 (P): C 177.384 177.384 177.342 0.042 RESID 10 (P): CA 62.279 62.279 61.929 0.350 RESID 10 (P): CB 33.087 33.087 32.745 0.342 RESID 11 (F): N 125.307 125.307 121.774 3.533 RESID 11 (F): HA 3.883 3.883 4.288 -0.405 RESID 11 (F): C 176.157 176.157 176.695 -0.538 RESID 11 (F): CA 63.156 63.156 61.378 1.778 RESID 11 (F): CB 39.935 39.935 39.230 0.705 RESID 11 (F): H 9.385 9.385 8.819 0.566 RESID 12 (E): N 115.356 115.356 119.212 -3.856 RESID 12 (E): HA 3.857 3.857 4.212 -0.355 RESID 12 (E): C 179.598 179.598 177.162 2.436 RESID 12 (E): CA 60.317 60.317 58.703 1.614 RESID 12 (E): CB 28.642 28.642 29.192 -0.550 RESID 12 (E): H 9.800 9.800 8.939 0.861 RESID 13 (K): N 118.194 118.194 119.685 -1.491 RESID 13 (K): HA 4.246 4.246 4.301 -0.055 RESID 13 (K): C 178.804 178.804 178.133 0.671 RESID 13 (K): CA 58.143 58.143 57.795 0.348 RESID 13 (K): CB 32.770 32.770 33.189 -0.419 RESID 13 (K): H 7.160 7.160 7.860 -0.700 RESID 14 (R): N 120.949 120.949 120.233 0.716 RESID 14 (R): HA 3.892 3.892 4.111 -0.219 RESID 14 (R): C 176.858 176.858 178.298 -1.440 RESID 14 (R): CA 61.520 61.520 59.543 1.977 RESID 14 (R): CB 32.840 32.840 30.035 2.805 RESID 14 (R): H 7.686 7.686 7.970 -0.284 RESID 15 (K): N 119.224 119.224 120.713 -1.489 RESID 15 (K): HA 4.449 4.449 4.209 0.240 RESID 15 (K): C 177.796 177.796 178.445 -0.649 RESID 15 (K): CA 57.366 57.366 59.009 -1.643 RESID 15 (K): CB 32.529 32.529 31.416 1.113 RESID 15 (K): H 8.667 8.667 8.244 0.423 RESID 16 (A): N 117.777 117.777 120.128 -2.351 RESID 16 (A): HA 4.164 4.164 4.293 -0.129 RESID 16 (A): C 180.641 180.641 179.503 1.138 RESID 16 (A): CA 54.627 54.627 54.174 0.453 RESID 16 (A): CB 18.114 18.114 18.100 0.014 RESID 16 (A): H 7.305 7.305 8.169 -0.864 RESID 17 (E): N 119.934 119.934 120.485 -0.551 RESID 17 (E): HA 4.695 4.695 4.185 0.510 RESID 17 (E): C 178.339 178.339 178.763 -0.424 RESID 17 (E): CA 58.173 58.173 58.353 -0.180 RESID 17 (E): CB 28.765 28.765 29.438 -0.673 RESID 17 (E): H 7.849 7.849 7.916 -0.067 RESID 18 (S): N 117.685 117.685 115.125 2.560 RESID 18 (S): HA 3.542 3.542 3.951 -0.409 RESID 18 (S): C 178.206 178.206 176.913 1.293 RESID 18 (S): CA 62.108 62.108 60.822 1.286 RESID 18 (S): CB 59.839 59.839 62.285 -2.446 RESID 18 (S): H 8.785 8.785 8.902 -0.117 RESID 19 (E): N 124.346 124.346 121.804 2.542 RESID 19 (E): HA 3.988 3.988 4.121 -0.133 RESID 19 (E): C 178.788 178.788 178.774 0.014 RESID 19 (E): CA 59.701 59.701 59.109 0.592 RESID 19 (E): CB 29.318 29.318 29.478 -0.160 RESID 19 (E): H 8.052 8.052 7.895 0.157 RESID 20 (R): N 122.089 122.089 118.861 3.228 RESID 20 (R): HA 4.093 4.093 4.231 -0.138 RESID 20 (R): C 179.458 179.458 178.349 1.109 RESID 20 (R): CA 59.500 59.500 58.499 1.001 RESID 20 (R): CB 30.412 30.412 29.775 0.637 RESID 20 (R): H 7.958 7.958 7.795 0.163 RESID 21 (I): N 119.893 119.893 120.139 -0.246 RESID 21 (I): HA 3.623 3.623 3.822 -0.199 RESID 21 (I): C 176.842 176.842 177.203 -0.361 RESID 21 (I): CA 65.145 65.145 64.227 0.918 RESID 21 (I): CB 38.195 38.195 37.941 0.255 RESID 21 (I): H 8.277 8.277 7.852 0.425 RESID 22 (A): N 121.816 121.816 120.978 0.838 RESID 22 (A): HA 4.071 4.071 4.081 -0.010 RESID 22 (A): C 179.199 179.199 177.765 1.434 RESID 22 (A): CA 54.519 54.519 54.251 0.268 RESID 22 (A): CB 18.001 18.001 18.451 -0.450 RESID 22 (A): H 7.962 7.962 7.513 0.449 RESID 23 (D): N 114.866 114.866 117.147 -2.281 RESID 23 (D): HA 4.401 4.401 4.600 -0.199 RESID 23 (D): C 177.324 177.324 178.184 -0.860 RESID 23 (D): CA 56.248 56.248 55.185 1.063 RESID 23 (D): CB 42.193 42.193 41.706 0.487 RESID 23 (D): H 7.368 7.368 7.671 -0.303 RESID 24 (R): N 116.868 116.868 118.952 -2.084 RESID 24 (R): HA 3.922 3.922 3.736 0.186 RESID 24 (R): C 176.266 176.266 175.876 0.390 RESID 24 (R): CA 57.158 57.158 57.180 -0.022 RESID 24 (R): CB 31.477 31.477 30.680 0.797 RESID 24 (R): H 7.815 7.815 7.895 -0.080 RESID 25 (F): N 116.737 116.737 114.701 2.036 RESID 25 (F): HA 5.084 5.084 4.875 0.209 RESID 25 (F): CA 54.304 54.304 55.349 -1.044 RESID 25 (F): CB 39.026 39.026 39.910 -0.884 RESID 25 (F): H 8.658 8.658 7.933 0.725 RESID 26 (P): HA 4.503 4.503 4.343 0.160 RESID 26 (P): C 177.538 177.538 176.355 1.183 RESID 26 (P): CA 64.394 64.394 64.212 0.182 RESID 26 (P): CB 31.961 31.961 32.206 -0.245 RESID 27 (N): N 114.596 114.596 117.041 -2.445 RESID 27 (N): HA 4.725 4.725 4.884 -0.159 RESID 27 (N): C 174.678 174.678 174.148 0.530 RESID 27 (N): CA 52.868 52.868 52.447 0.421 RESID 27 (N): CB 38.331 38.331 38.229 0.102 RESID 27 (N): H 8.537 8.537 8.510 0.027 RESID 28 (R): N 116.946 116.946 119.662 -2.716 RESID 28 (R): HA 4.769 4.769 4.583 0.186 RESID 28 (R): C 174.469 174.469 174.202 0.267 RESID 28 (R): CA 52.948 52.948 54.292 -1.344 RESID 28 (R): CB 32.941 32.941 33.755 -0.814 RESID 28 (R): H 7.580 7.580 7.543 0.037 RESID 29 (I): N 121.854 121.854 120.550 1.304 RESID 29 (I): HA 4.098 4.098 4.012 0.086 RESID 29 (I): CA 55.558 55.558 57.367 -1.809 RESID 29 (I): CB 38.805 38.805 40.001 -1.196 RESID 29 (I): H 9.262 9.262 8.632 0.630 RESID 30 (P): HA 4.856 4.856 4.626 0.230 RESID 30 (P): C 174.121 174.121 176.473 -2.352 RESID 30 (P): CA 61.705 61.705 62.373 -0.668 RESID 30 (P): CB 30.966 30.966 31.254 -0.288 RESID 31 (V): N 127.197 127.197 119.669 7.528 RESID 31 (V): HA 4.997 4.997 4.841 0.156 RESID 31 (V): C 174.181 174.181 174.036 0.145 RESID 31 (V): CA 60.620 60.620 59.057 1.563 RESID 31 (V): CB 35.645 35.645 35.981 -0.336 RESID 31 (V): H 9.096 9.096 8.977 0.119 RESID 32 (I): N 127.157 127.157 120.672 6.485 RESID 32 (I): HA 4.917 4.917 4.539 0.378 RESID 32 (I): C 174.991 174.991 175.335 -0.344 RESID 32 (I): CA 56.589 56.589 59.662 -3.073 RESID 32 (I): CB 35.908 35.908 38.738 -2.830 RESID 32 (I): H 8.775 8.775 7.696 1.079 RESID 33 (C): N 129.280 129.280 128.645 0.635 RESID 33 (C): HA 5.559 5.559 4.438 1.121 RESID 33 (C): C 173.218 173.218 173.938 -0.720 RESID 33 (C): CA 57.121 57.121 60.172 -3.051 RESID 33 (C): CB 28.880 28.880 28.295 0.585 RESID 33 (C): H 9.738 9.738 9.301 0.437 RESID 34 (E): N 124.130 124.130 128.481 -4.351 RESID 34 (E): HA 4.977 4.977 4.696 0.281 RESID 34 (E): C 174.190 174.190 174.197 -0.007 RESID 34 (E): CA 54.308 54.308 54.663 -0.355 RESID 34 (E): CB 35.281 35.281 33.403 1.878 RESID 34 (E): H 8.531 8.531 8.592 -0.061 RESID 35 (K): N 123.562 123.562 124.498 -0.936 RESID 35 (K): HA 3.056 3.056 4.234 -1.178 RESID 35 (K): C 177.452 177.452 175.931 1.521 RESID 35 (K): CA 56.374 56.374 53.599 2.775 RESID 35 (K): CB 32.750 32.750 33.535 -0.785 RESID 35 (K): H 8.949 8.949 8.526 0.423 RESID 36 (A): N 129.494 129.494 129.806 -0.312 RESID 36 (A): HA 4.163 4.163 4.129 0.034 RESID 36 (A): C 178.375 178.375 177.288 1.087 RESID 36 (A): CA 52.702 52.702 53.036 -0.334 RESID 36 (A): CB 18.673 18.673 19.315 -0.642 RESID 36 (A): H 8.561 8.561 7.852 0.709 RESID 37 (E): N 125.115 125.115 119.266 5.849 RESID 37 (E): HA 3.959 3.959 4.192 -0.233 RESID 37 (E): C 177.516 177.516 177.228 0.288 RESID 37 (E): CA 59.302 59.302 57.814 1.488 RESID 37 (E): CB 30.154 30.154 29.733 0.421 RESID 37 (E): H 8.648 8.648 8.474 0.174 RESID 38 (K): N 115.020 115.020 119.638 -4.618 RESID 38 (K): HA 4.188 4.188 4.094 0.094 RESID 38 (K): C 176.244 176.244 177.626 -1.382 RESID 38 (K): CA 56.564 56.564 57.613 -1.049 RESID 38 (K): CB 31.484 31.484 32.084 -0.600 RESID 38 (K): H 8.494 8.494 8.047 0.447 RESID 39 (S): N 113.091 113.091 114.517 -1.426 RESID 39 (S): HA 4.535 4.535 4.647 -0.112 RESID 39 (S): C 174.896 174.896 174.239 0.657 RESID 39 (S): CA 57.985 57.985 58.434 -0.449 RESID 39 (S): CB 65.000 65.000 64.016 0.984 RESID 39 (S): H 7.346 7.346 7.715 -0.369 RESID 40 (D): N 127.375 127.375 122.267 5.108 RESID 40 (D): HA 4.782 4.782 4.848 -0.066 RESID 40 (D): C 175.205 175.205 176.242 -1.037 RESID 40 (D): CA 53.549 53.549 53.045 0.504 RESID 40 (D): CB 39.916 39.916 41.645 -1.729 RESID 40 (D): H 8.744 8.744 8.412 0.332 RESID 41 (I): N 122.943 122.943 118.830 4.113 RESID 41 (I): HA 4.661 4.661 4.635 0.026 RESID 41 (I): CA 59.133 59.133 58.606 0.527 RESID 41 (I): CB 40.534 40.534 38.418 2.116 RESID 41 (I): H 7.649 7.649 7.840 -0.191 RESID 42 (P): HA 4.414 4.414 4.615 -0.201 RESID 42 (P): C 175.952 175.952 176.548 -0.596 RESID 42 (P): CA 63.829 63.829 62.392 1.437 RESID 42 (P): CB 32.895 32.895 32.407 0.488 RESID 43 (E): N 120.369 120.369 124.356 -3.987 RESID 43 (E): HA 4.298 4.298 4.216 0.082 RESID 43 (E): C 175.316 175.316 176.659 -1.343 RESID 43 (E): CA 56.400 56.400 56.630 -0.230 RESID 43 (E): CB 31.282 31.282 30.429 0.853 RESID 43 (E): H 8.393 8.393 8.505 -0.112 RESID 44 (I): N 123.670 123.670 125.965 -2.295 RESID 44 (I): HA 4.419 4.419 4.154 0.265 RESID 44 (I): C 174.786 174.786 176.424 -1.638 RESID 44 (I): CA 61.027 61.027 61.476 -0.449 RESID 44 (I): CB 40.509 40.509 39.550 0.959 RESID 44 (I): H 8.067 8.067 8.175 -0.108 RESID 45 (D): N 123.340 123.340 122.022 1.318 RESID 45 (D): HA 4.412 4.412 4.482 -0.070 RESID 45 (D): C 175.494 175.494 175.420 0.074 RESID 45 (D): CA 55.467 55.467 57.437 -1.970 RESID 45 (D): CB 40.320 40.320 41.387 -1.067 RESID 45 (D): H 8.468 8.468 8.982 -0.514 RESID 46 (K): N 121.295 121.295 113.077 8.218 RESID 46 (K): HA 4.428 4.428 4.830 -0.402 RESID 46 (K): CA 56.020 56.020 54.430 1.590 RESID 46 (K): CB 34.644 34.644 35.459 -0.815 RESID 46 (K): H 7.319 7.319 7.507 -0.188 RESID 47 (R): N 124.949 124.949 120.718 4.231 RESID 47 (R): HA 5.271 5.271 4.821 0.450 RESID 47 (R): C 173.546 173.546 175.045 -1.499 RESID 47 (R): CA 55.581 55.581 55.481 0.100 RESID 47 (R): CB 32.992 32.992 30.525 2.467 RESID 47 (R): H 8.558 8.558 8.372 0.186 RESID 48 (K): N 122.812 122.812 124.105 -1.293 RESID 48 (K): HA 5.030 5.030 4.485 0.545 RESID 48 (K): C 174.301 174.301 174.481 -0.180 RESID 48 (K): CA 55.042 55.042 55.599 -0.557 RESID 48 (K): CB 34.065 34.065 33.922 0.143 RESID 48 (K): H 7.440 7.440 8.120 -0.680 RESID 49 (Y): N 124.842 124.842 124.566 0.276 RESID 49 (Y): HA 4.721 4.721 4.595 0.126 RESID 49 (Y): C 173.674 173.674 174.197 -0.523 RESID 49 (Y): CA 57.192 57.192 57.324 -0.132 RESID 49 (Y): CB 43.123 43.123 42.073 1.050 RESID 49 (Y): H 9.590 9.590 8.979 0.611 RESID 50 (L): N 124.138 124.138 126.426 -2.288 RESID 50 (L): HA 4.753 4.753 4.569 0.184 RESID 50 (L): C 176.050 176.050 176.341 -0.291 RESID 50 (L): CA 53.158 53.158 53.221 -0.063 RESID 50 (L): CB 41.155 41.155 41.042 0.113 RESID 50 (L): H 8.901 8.901 8.630 0.271 RESID 51 (V): N 123.181 123.181 120.428 2.753 RESID 51 (V): HA 3.948 3.948 4.596 -0.648 RESID 51 (V): CA 59.724 59.724 59.158 0.566 RESID 51 (V): CB 33.605 33.605 32.097 1.508 RESID 51 (V): H 8.513 8.513 7.966 0.547 RESID 52 (P): HA 4.305 4.305 4.361 -0.056 RESID 52 (P): C 176.607 176.607 175.984 0.623 RESID 52 (P): CA 63.950 63.950 61.921 2.029 RESID 52 (P): CB 32.163 32.163 32.426 -0.263 RESID 53 (A): N 123.771 123.771 119.862 3.909 RESID 53 (A): HA 3.720 3.720 4.187 -0.467 RESID 53 (A): C 176.409 176.409 176.804 -0.395 RESID 53 (A): CA 54.742 54.742 52.788 1.954 RESID 53 (A): CB 18.948 18.948 19.360 -0.412 RESID 53 (A): H 7.926 7.926 8.567 -0.641 RESID 54 (D): N 111.152 111.152 118.032 -6.880 RESID 54 (D): HA 4.621 4.621 4.610 0.011 RESID 54 (D): C 175.823 175.823 176.265 -0.442 RESID 54 (D): CA 52.744 52.744 54.451 -1.707 RESID 54 (D): CB 39.861 39.861 41.718 -1.857 RESID 54 (D): H 8.106 8.106 8.113 -0.007 RESID 55 (L): N 121.263 121.263 123.065 -1.802 RESID 55 (L): HA 4.351 4.351 4.381 -0.030 RESID 55 (L): C 177.459 177.459 177.020 0.439 RESID 55 (L): CA 55.472 55.472 55.586 -0.113 RESID 55 (L): CB 43.593 43.593 43.030 0.563 RESID 55 (L): H 7.295 7.295 7.889 -0.594 RESID 56 (T): N 114.222 114.222 116.022 -1.800 RESID 56 (T): HA 5.233 5.233 4.565 0.668 RESID 56 (T): C 176.538 176.538 175.617 0.921 RESID 56 (T): CA 60.318 60.318 60.127 0.191 RESID 56 (T): CB 71.303 71.303 70.746 0.557 RESID 56 (T): H 8.476 8.476 8.381 0.095 RESID 57 (V): N 122.331 122.331 120.533 1.798 RESID 57 (V): HA 3.738 3.738 3.915 -0.177 RESID 57 (V): C 178.743 178.743 177.685 1.058 RESID 57 (V): CA 66.797 66.797 65.859 0.938 RESID 57 (V): CB 31.801 31.801 31.718 0.083 RESID 57 (V): H 8.806 8.806 8.249 0.557 RESID 58 (G): N 105.470 105.470 103.961 1.509 RESID 58 (G): C 176.924 176.924 174.776 2.148 RESID 58 (G): CA 47.317 47.317 45.979 1.338 RESID 58 (G): H 9.381 9.381 7.732 1.649 RESID 59 (Q): N 121.492 121.492 118.418 3.074 RESID 59 (Q): HA 4.166 4.166 4.474 -0.308 RESID 59 (Q): C 178.605 178.605 177.469 1.136 RESID 59 (Q): CA 58.764 58.764 57.019 1.745 RESID 59 (Q): CB 29.129 29.129 29.599 -0.471 RESID 59 (Q): H 8.027 8.027 7.609 0.418 RESID 60 (F): N 122.595 122.595 122.039 0.556 RESID 60 (F): HA 4.291 4.291 4.320 -0.029 RESID 60 (F): C 176.690 176.690 176.662 0.028 RESID 60 (F): CA 61.502 61.502 60.717 0.785 RESID 60 (F): CB 39.155 39.155 39.456 -0.302 RESID 60 (F): H 8.522 8.522 7.885 0.637 RESID 61 (V): N 118.720 118.720 118.498 0.222 RESID 61 (V): HA 3.070 3.070 3.265 -0.195 RESID 61 (V): C 176.872 176.872 177.264 -0.392 RESID 61 (V): CA 67.040 67.040 66.772 0.268 RESID 61 (V): CB 31.119 31.119 31.252 -0.133 RESID 61 (V): H 8.705 8.705 7.758 0.947 RESID 62 (Y): N 118.462 118.462 119.543 -1.081 RESID 62 (Y): HA 3.987 3.987 4.052 -0.065 RESID 62 (Y): C 177.325 177.325 176.859 0.466 RESID 62 (Y): CA 61.685 61.685 60.827 0.858 RESID 62 (Y): CB 37.906 37.906 37.639 0.266 RESID 62 (Y): H 7.373 7.373 7.921 -0.548 RESID 63 (V): N 119.137 119.137 118.966 0.171 RESID 63 (V): HA 3.342 3.342 2.785 0.557 RESID 63 (V): C 178.326 178.326 177.867 0.459 RESID 63 (V): CA 66.615 66.615 65.815 0.800 RESID 63 (V): CB 31.157 31.157 31.181 -0.024 RESID 63 (V): H 7.376 7.376 7.423 -0.047 RESID 64 (I): N 118.858 118.858 119.864 -1.006 RESID 64 (I): HA 3.279 3.279 3.458 -0.179 RESID 64 (I): C 177.653 177.653 178.262 -0.609 RESID 64 (I): CA 63.682 63.682 62.466 1.216 RESID 64 (I): CB 36.150 36.150 35.686 0.464 RESID 64 (I): H 7.366 7.366 7.668 -0.302 RESID 65 (R): N 118.729 118.729 119.677 -0.948 RESID 65 (R): HA 3.397 3.397 3.832 -0.435 RESID 65 (R): C 178.284 178.284 178.556 -0.272 RESID 65 (R): CA 60.078 60.078 59.174 0.904 RESID 65 (R): CB 30.022 30.022 29.865 0.157 RESID 65 (R): H 8.463 8.463 8.248 0.215 RESID 66 (K): N 116.643 116.643 119.331 -2.688 RESID 66 (K): HA 3.951 3.951 4.027 -0.076 RESID 66 (K): C 178.989 178.989 178.693 0.296 RESID 66 (K): CA 58.347 58.347 58.873 -0.527 RESID 66 (K): CB 31.938 31.938 31.697 0.241 RESID 66 (K): H 7.536 7.536 7.735 -0.199 RESID 67 (R): N 119.051 119.051 119.085 -0.034 RESID 67 (R): HA 4.104 4.104 4.030 0.074 RESID 67 (R): C 178.122 178.122 178.583 -0.461 RESID 67 (R): CA 58.182 58.182 58.637 -0.455 RESID 67 (R): CB 30.273 30.273 30.301 -0.028 RESID 67 (R): H 7.783 7.783 7.792 -0.009 RESID 68 (I): N 112.456 112.456 112.979 -0.523 RESID 68 (I): HA 4.223 4.223 4.012 0.211 RESID 68 (I): C 174.568 174.568 175.527 -0.959 RESID 68 (I): CA 61.502 61.502 61.722 -0.220 RESID 68 (I): CB 38.643 38.643 37.856 0.787 RESID 68 (I): H 7.675 7.675 7.377 0.298 RESID 69 (M): N 118.509 118.509 113.086 5.423 RESID 69 (M): HA 3.982 3.982 4.039 -0.057 RESID 69 (M): C 175.482 175.482 175.016 0.466 RESID 69 (M): CA 55.811 55.811 55.989 -0.178 RESID 69 (M): CB 29.392 29.392 29.957 -0.565 RESID 69 (M): H 7.805 7.805 7.544 0.261 RESID 70 (L): N 121.952 121.952 122.243 -0.291 RESID 70 (L): HA 4.603 4.603 4.500 0.103 RESID 70 (L): CA 52.560 52.560 53.390 -0.830 RESID 70 (L): CB 44.045 44.045 42.238 1.807 RESID 70 (L): H 7.493 7.493 7.732 -0.239 RESID 71 (P): HA 4.678 4.678 4.820 -0.142 RESID 71 (P): CA 62.124 62.124 61.224 0.900 RESID 71 (P): CB 31.307 31.307 31.011 0.296 RESID 72 (P): HA 4.123 4.123 4.385 -0.262 RESID 72 (P): C 177.052 177.052 176.620 0.432 RESID 72 (P): CA 64.924 64.924 64.180 0.744 RESID 72 (P): CB 32.049 32.049 32.082 -0.033 RESID 73 (E): N 115.091 115.091 116.265 -1.174 RESID 73 (E): HA 4.181 4.181 4.322 -0.141 RESID 73 (E): C 176.459 176.459 176.579 -0.120 RESID 73 (E): CA 57.774 57.774 56.425 1.349 RESID 73 (E): CB 28.321 28.321 29.028 -0.707 RESID 73 (E): H 9.065 9.065 8.582 0.483 RESID 74 (K): N 121.755 121.755 119.482 2.273 RESID 74 (K): HA 4.520 4.520 4.502 0.018 RESID 74 (K): C 174.789 174.789 174.901 -0.112 RESID 74 (K): CA 54.789 54.789 54.962 -0.173 RESID 74 (K): CB 32.882 32.882 35.382 -2.500 RESID 74 (K): H 7.797 7.797 7.487 0.310 RESID 75 (A): N 127.848 127.848 122.793 5.055 RESID 75 (A): HA 4.072 4.072 4.589 -0.517 RESID 75 (A): C 175.710 175.710 175.140 0.570 RESID 75 (A): CA 52.226 52.226 51.261 0.965 RESID 75 (A): CB 20.956 20.956 22.039 -1.083 RESID 75 (A): H 8.410 8.410 8.501 -0.091 RESID 76 (I): N 114.298 114.298 121.970 -7.672 RESID 76 (I): HA 4.593 4.593 5.205 -0.612 RESID 76 (I): C 172.379 172.379 174.025 -1.646 RESID 76 (I): CA 59.699 59.699 59.823 -0.124 RESID 76 (I): CB 41.218 41.218 40.428 0.790 RESID 76 (I): H 7.193 7.193 8.160 -0.967 RESID 77 (F): N 124.094 124.094 126.970 -2.876 RESID 77 (F): HA 4.556 4.556 4.887 -0.331 RESID 77 (F): C 174.359 174.359 174.786 -0.427 RESID 77 (F): CA 56.596 56.596 56.414 0.182 RESID 77 (F): CB 42.370 42.370 42.344 0.026 RESID 77 (F): H 8.931 8.931 9.507 -0.576 RESID 78 (I): N 117.724 117.724 120.304 -2.580 RESID 78 (I): HA 5.233 5.233 4.660 0.573 RESID 78 (I): C 173.334 173.334 175.367 -2.033 RESID 78 (I): CA 58.130 58.130 61.001 -2.871 RESID 78 (I): CB 39.360 39.360 39.005 0.354 RESID 78 (I): H 8.025 8.025 8.774 -0.749 RESID 79 (F): N 121.084 121.084 122.002 -0.918 RESID 79 (F): HA 5.365 5.365 4.989 0.376 RESID 79 (F): C 176.270 176.270 174.079 2.191 RESID 79 (F): CA 55.948 55.948 57.404 -1.456 RESID 79 (F): CB 42.763 42.763 43.316 -0.553 RESID 79 (F): H 9.210 9.210 8.861 0.349 RESID 80 (V): N 117.974 117.974 122.147 -4.173 RESID 80 (V): HA 4.520 4.520 4.563 -0.043 RESID 80 (V): C 175.699 175.699 175.410 0.289 RESID 80 (V): CA 60.484 60.484 61.466 -0.982 RESID 80 (V): CB 34.263 34.263 33.834 0.429 RESID 80 (V): H 8.832 8.832 9.119 -0.287 RESID 81 (N): N 127.615 127.615 125.544 2.071 RESID 81 (N): HA 4.339 4.339 4.322 0.017 RESID 81 (N): C 174.036 174.036 174.633 -0.597 RESID 81 (N): CA 55.231 55.231 54.648 0.583 RESID 81 (N): CB 37.408 37.408 37.208 0.200 RESID 81 (N): H 9.689 9.689 9.262 0.427 RESID 82 (D): N 112.699 112.699 111.300 1.399 RESID 82 (D): HA 4.135 4.135 4.373 -0.238 RESID 82 (D): C 174.560 174.560 175.113 -0.553 RESID 82 (D): CA 55.638 55.638 55.128 0.510 RESID 82 (D): CB 39.564 39.564 39.165 0.399 RESID 82 (D): H 8.772 8.772 8.466 0.306 RESID 83 (T): N 112.567 112.567 115.072 -2.505 RESID 83 (T): HA 4.715 4.715 4.639 0.076 RESID 83 (T): C 172.200 172.200 173.105 -0.905 RESID 83 (T): CA 60.868 60.868 61.286 -0.418 RESID 83 (T): CB 72.206 72.206 71.209 0.997 RESID 83 (T): H 8.080 8.080 7.727 0.353 RESID 84 (L): N 125.810 125.810 129.410 -3.600 RESID 84 (L): HA 5.127 5.127 4.746 0.381 RESID 84 (L): CA 51.927 51.927 51.897 0.030 RESID 84 (L): CB 42.779 42.779 42.864 -0.084 RESID 84 (L): H 8.520 8.520 8.615 -0.095 RESID 85 (P): HA 4.835 4.835 4.763 0.072 RESID 85 (P): CA 60.910 60.910 61.209 -0.299 RESID 85 (P): CB 30.852 30.852 31.199 -0.347 RESID 86 (P): HA 4.577 4.577 4.567 0.010 RESID 86 (P): C 177.830 177.830 176.594 1.236 RESID 86 (P): CA 62.424 62.424 62.713 -0.289 RESID 86 (P): CB 31.910 31.910 32.145 -0.235 RESID 87 (T): N 114.642 114.642 108.608 6.034 RESID 87 (T): HA 3.802 3.802 4.390 -0.588 RESID 87 (T): C 175.702 175.702 175.702 0.000 RESID 87 (T): CA 65.079 65.079 64.219 0.860 RESID 87 (T): CB 68.818 68.818 68.854 -0.036 RESID 87 (T): H 8.291 8.291 7.936 0.355 RESID 88 (A): N 119.706 119.706 123.498 -3.792 RESID 88 (A): HA 4.420 4.420 4.259 0.161 RESID 88 (A): C 177.690 177.690 178.172 -0.482 RESID 88 (A): CA 52.118 52.118 52.709 -0.591 RESID 88 (A): CB 19.334 19.334 17.476 1.858 RESID 88 (A): H 8.031 8.031 8.154 -0.123 RESID 89 (A): N 120.388 120.388 122.631 -2.243 RESID 89 (A): HA 4.179 4.179 4.268 -0.089 RESID 89 (A): C 176.520 176.520 176.502 0.018 RESID 89 (A): CA 52.454 52.454 51.066 1.388 RESID 89 (A): CB 19.301 19.301 16.880 2.421 RESID 89 (A): H 7.465 7.465 8.186 -0.721 RESID 90 (L): N 119.307 119.307 121.146 -1.839 RESID 90 (L): HA 4.490 4.490 3.895 0.595 RESID 90 (L): C 179.555 179.555 178.312 1.243 RESID 90 (L): CA 54.578 54.578 55.959 -1.381 RESID 90 (L): CB 42.689 42.689 41.361 1.328 RESID 90 (L): H 8.458 8.458 8.490 -0.032 RESID 91 (M): N 121.586 121.586 122.767 -1.181 RESID 91 (M): HA 4.231 4.231 3.969 0.262 RESID 91 (M): C 178.860 178.860 178.512 0.348 RESID 91 (M): CA 56.938 56.938 58.284 -1.346 RESID 91 (M): CB 29.372 29.372 30.954 -1.583 RESID 91 (M): H 9.203 9.203 8.464 0.739 RESID 92 (S): N 112.826 112.826 115.299 -2.473 RESID 92 (S): HA 3.978 3.978 4.131 -0.153 RESID 92 (S): C 176.318 176.318 176.345 -0.027 RESID 92 (S): CA 60.871 60.871 61.054 -0.184 RESID 92 (S): CB 61.575 61.575 62.514 -0.939 RESID 92 (S): H 8.717 8.717 8.394 0.323 RESID 93 (A): N 126.735 126.735 123.362 3.373 RESID 93 (A): HA 4.357 4.357 4.194 0.163 RESID 93 (A): C 180.789 180.789 178.404 2.385 RESID 93 (A): CA 54.841 54.841 54.239 0.602 RESID 93 (A): CB 18.603 18.603 18.544 0.059 RESID 93 (A): H 7.058 7.058 8.109 -1.051 RESID 94 (I): N 118.720 118.720 118.205 0.515 RESID 94 (I): HA 4.063 4.063 3.858 0.205 RESID 94 (I): C 178.326 178.326 177.044 1.282 RESID 94 (I): CA 62.755 62.755 63.110 -0.355 RESID 94 (I): CB 36.410 36.410 38.281 -1.871 RESID 94 (I): H 7.872 7.872 7.623 0.249 RESID 95 (Y): N 120.697 120.697 119.777 0.920 RESID 95 (Y): HA 4.007 4.007 4.211 -0.204 RESID 95 (Y): C 176.022 176.022 176.252 -0.230 RESID 95 (Y): CA 62.187 62.187 60.163 2.024 RESID 95 (Y): CB 39.093 39.093 38.650 0.443 RESID 95 (Y): H 8.841 8.841 8.596 0.245 RESID 96 (Q): N 114.982 114.982 117.484 -2.502 RESID 96 (Q): HA 3.778 3.778 4.343 -0.565 RESID 96 (Q): C 177.250 177.250 176.310 0.940 RESID 96 (Q): CA 58.719 58.719 56.507 2.212 RESID 96 (Q): CB 28.286 28.286 29.088 -0.802 RESID 96 (Q): H 7.757 7.757 7.832 -0.075 RESID 97 (E): N 114.340 114.340 117.638 -3.298 RESID 97 (E): HA 4.099 4.099 4.312 -0.213 RESID 97 (E): C 178.140 178.140 177.040 1.100 RESID 97 (E): CA 57.886 57.886 56.688 1.198 RESID 97 (E): CB 31.589 31.589 31.285 0.304 RESID 97 (E): H 7.117 7.117 7.761 -0.644 RESID 98 (H): N 113.377 113.377 117.410 -4.033 RESID 98 (H): HA 4.829 4.829 4.796 0.033 RESID 98 (H): C 175.856 175.856 174.228 1.628 RESID 98 (H): CA 56.738 56.738 54.247 2.491 RESID 98 (H): CB 32.930 32.930 30.487 2.443 RESID 98 (H): H 8.247 8.247 7.945 0.302 RESID 99 (K): N 120.905 120.905 119.131 1.774 RESID 99 (K): HA 3.994 3.994 3.832 0.162 RESID 99 (K): C 174.832 174.832 175.525 -0.693 RESID 99 (K): CA 57.693 57.693 56.670 1.023 RESID 99 (K): CB 31.703 31.703 32.503 -0.800 RESID 99 (K): H 8.065 8.065 7.636 0.429 RESID 100 (D): N 124.188 124.188 120.332 3.856 RESID 100 (D): HA 4.765 4.765 4.894 -0.129 RESID 100 (D): C 177.692 177.692 176.333 1.359 RESID 100 (D): CA 54.030 54.030 52.374 1.656 RESID 100 (D): CB 43.429 43.429 43.658 -0.229 RESID 100 (D): H 9.027 9.027 7.886 1.141 RESID 101 (K): N 125.898 125.898 119.138 6.760 RESID 101 (K): HA 4.239 4.239 4.234 0.005 RESID 101 (K): C 178.053 178.053 177.117 0.936 RESID 101 (K): CA 59.482 59.482 58.964 0.518 RESID 101 (K): CB 32.821 32.821 32.770 0.051 RESID 101 (K): H 8.678 8.678 8.895 -0.217 RESID 102 (D): N 119.326 119.326 114.133 5.193 RESID 102 (D): HA 4.127 4.127 4.435 -0.308 RESID 102 (D): C 176.833 176.833 176.890 -0.057 RESID 102 (D): CA 54.666 54.666 54.122 0.544 RESID 102 (D): CB 39.848 39.848 40.847 -0.999 RESID 102 (D): H 10.276 10.276 8.562 1.714 RESID 103 (G): N 106.059 106.059 107.470 -1.411 RESID 103 (G): C 174.655 174.655 174.441 0.214 RESID 103 (G): CA 45.319 45.319 45.465 -0.145 RESID 103 (G): H 8.173 8.173 7.967 0.206 RESID 104 (F): N 121.781 121.781 121.804 -0.023 RESID 104 (F): HA 4.682 4.682 4.446 0.236 RESID 104 (F): C 174.830 174.830 176.417 -1.587 RESID 104 (F): CA 59.377 59.377 59.209 0.168 RESID 104 (F): CB 39.938 39.938 38.902 1.036 RESID 104 (F): H 9.600 9.600 7.420 2.180 RESID 105 (L): N 119.929 119.929 124.157 -4.228 RESID 105 (L): HA 4.897 4.897 4.164 0.733 RESID 105 (L): C 173.947 173.947 176.231 -2.284 RESID 105 (L): CA 53.463 53.463 55.417 -1.954 RESID 105 (L): CB 45.066 45.066 42.636 2.430 RESID 105 (L): H 8.376 8.376 8.606 -0.230 RESID 106 (Y): N 127.637 127.637 123.185 4.452 RESID 106 (Y): HA 4.992 4.992 4.736 0.256 RESID 106 (Y): C 176.099 176.099 174.784 1.315 RESID 106 (Y): CA 58.893 58.893 57.087 1.806 RESID 106 (Y): CB 38.140 38.140 38.217 -0.077 RESID 106 (Y): H 9.124 9.124 8.795 0.329 RESID 107 (V): N 121.630 121.630 122.066 -0.436 RESID 107 (V): HA 5.135 5.135 4.644 0.491 RESID 107 (V): C 175.722 175.722 175.188 0.534 RESID 107 (V): CA 59.587 59.587 60.227 -0.640 RESID 107 (V): CB 34.787 34.787 34.077 0.710 RESID 107 (V): H 9.560 9.560 8.134 1.426 RESID 108 (T): N 119.845 119.845 118.558 1.287 RESID 108 (T): HA 6.155 6.155 5.235 0.920 RESID 108 (T): C 174.158 174.158 173.357 0.801 RESID 108 (T): CA 59.869 59.869 61.910 -2.041 RESID 108 (T): CB 72.268 72.268 70.898 1.370 RESID 108 (T): H 9.061 9.061 8.205 0.856 RESID 109 (Y): N 119.706 119.706 123.953 -4.247 RESID 109 (Y): HA 6.332 6.332 5.941 0.391 RESID 109 (Y): C 173.366 173.366 174.075 -0.709 RESID 109 (Y): CA 54.655 54.655 54.837 -0.182 RESID 109 (Y): CB 42.250 42.250 40.988 1.262 RESID 109 (Y): H 8.461 8.461 9.349 -0.888 RESID 110 (S): N 112.907 112.907 116.749 -3.842 RESID 110 (S): HA 4.745 4.745 4.934 -0.189 RESID 110 (S): C 173.692 173.692 175.603 -1.911 RESID 110 (S): CA 56.044 56.044 55.390 0.654 RESID 110 (S): CB 66.177 66.177 66.232 -0.055 RESID 110 (S): H 9.089 9.089 9.223 -0.134 RESID 111 (G): N 111.054 111.054 107.659 3.395 RESID 111 (G): C 173.331 173.331 174.699 -1.368 RESID 111 (G): CA 45.341 45.341 46.109 -0.768 RESID 111 (G): H 8.443 8.443 8.849 -0.406 RESID 112 (E): N 118.801 118.801 118.890 -0.089 RESID 112 (E): HA 4.660 4.660 4.529 0.131 RESID 112 (E): C 174.538 174.538 174.962 -0.424 RESID 112 (E): CA 55.642 55.642 54.553 1.089 RESID 112 (E): CB 32.930 32.930 31.313 1.617 RESID 112 (E): H 8.413 8.413 7.603 0.810 RESID 113 (N): N 118.152 118.152 116.786 1.366 RESID 113 (N): HA 4.187 4.187 4.511 -0.324 RESID 113 (N): C 175.011 175.011 174.079 0.932 RESID 113 (N): CA 51.910 51.910 52.114 -0.204 RESID 113 (N): CB 36.865 36.865 38.242 -1.377 RESID 113 (N): H 8.207 8.207 8.619 -0.412 RESID 114 (T): N 112.887 112.887 114.067 -1.180 RESID 114 (T): HA 4.190 4.190 4.583 -0.393 RESID 114 (T): C 173.575 173.575 172.253 1.322 RESID 114 (T): CA 61.149 61.149 61.208 -0.059 RESID 114 (T): CB 69.859 69.859 71.020 -1.161 RESID 114 (T): H 7.411 7.411 7.587 -0.176 RESID 115 (F): N 121.474 121.474 119.310 2.164 RESID 115 (F): HA 4.451 4.451 4.967 -0.516 RESID 115 (F): C 175.078 175.078 175.226 -0.148 RESID 115 (F): CA 57.681 57.681 56.024 1.657 RESID 115 (F): CB 39.569 39.569 39.011 0.558 RESID 115 (F): H 8.021 8.021 7.380 0.641 N HA C CA CB H RESID 2 (K): 5.237 -0.178 0.124 0.642 -0.484 0.250 RESID 3 (S): 4.165 0.133 0.830 -1.118 -0.056 0.555 RESID 4 (T): 16.722 0.110 0.145 -0.717 0.676 1.557 RESID 5 (F): 0.772 -0.149 1.157 2.027 1.695 0.320 RESID 6 (K): -3.605 0.344 -0.190 2.386 1.391 0.358 RESID 7 (S): -2.887 0.005 0.534 0.276 1.185 -0.561 RESID 8 (E): 1.621 -0.422 0.389 0.776 -0.064 0.355 RESID 9 (Y): 1.044 0.256 ----- -0.044 3.130 0.266 RESID 10 (P): ----- 0.080 0.042 0.350 0.342 ----- RESID 11 (F): 3.533 -0.405 -0.538 1.778 0.705 0.566 RESID 12 (E): -3.856 -0.355 2.436 1.614 -0.550 0.861 RESID 13 (K): -1.491 -0.055 0.671 0.348 -0.419 -0.700 RESID 14 (R): 0.716 -0.219 -1.440 1.977 2.805 -0.284 RESID 15 (K): -1.489 0.240 -0.649 -1.643 1.113 0.423 RESID 16 (A): -2.351 -0.129 1.138 0.453 0.014 -0.864 RESID 17 (E): -0.551 0.510 -0.424 -0.180 -0.673 -0.067 RESID 18 (S): 2.560 -0.409 1.293 1.286 -2.446 -0.117 RESID 19 (E): 2.542 -0.133 0.014 0.592 -0.160 0.157 RESID 20 (R): 3.228 -0.138 1.109 1.001 0.637 0.163 RESID 21 (I): -0.246 -0.199 -0.361 0.918 0.255 0.425 RESID 22 (A): 0.838 -0.010 1.434 0.268 -0.450 0.449 RESID 23 (D): -2.281 -0.199 -0.860 1.063 0.487 -0.303 RESID 24 (R): -2.084 0.186 0.390 -0.022 0.797 -0.080 RESID 25 (F): 2.036 0.209 ----- -1.044 -0.884 0.725 RESID 26 (P): ----- 0.160 1.183 0.182 -0.245 ----- RESID 27 (N): -2.445 -0.159 0.530 0.421 0.102 0.027 RESID 28 (R): -2.716 0.186 0.267 -1.344 -0.814 0.037 RESID 29 (I): 1.304 0.086 ----- -1.809 -1.196 0.630 RESID 30 (P): ----- 0.230 -2.352 -0.668 -0.288 ----- RESID 31 (V): 7.528 0.156 0.145 1.563 -0.336 0.119 RESID 32 (I): 6.485 0.378 -0.344 -3.073 -2.830 1.079 RESID 33 (C): 0.635 1.121 -0.720 -3.051 0.585 0.437 RESID 34 (E): -4.351 0.281 -0.007 -0.355 1.878 -0.061 RESID 35 (K): -0.936 -1.178 1.521 2.775 -0.785 0.423 RESID 36 (A): -0.312 0.034 1.087 -0.334 -0.642 0.709 RESID 37 (E): 5.849 -0.233 0.288 1.488 0.421 0.174 RESID 38 (K): -4.618 0.094 -1.382 -1.049 -0.600 0.447 RESID 39 (S): -1.426 -0.112 0.657 -0.449 0.984 -0.369 RESID 40 (D): 5.108 -0.066 -1.037 0.504 -1.729 0.332 RESID 41 (I): 4.113 0.026 ----- 0.527 2.116 -0.191 RESID 42 (P): ----- -0.201 -0.596 1.437 0.488 ----- RESID 43 (E): -3.987 0.082 -1.343 -0.230 0.853 -0.112 RESID 44 (I): -2.295 0.265 -1.638 -0.449 0.959 -0.108 RESID 45 (D): 1.318 -0.070 0.074 -1.970 -1.067 -0.514 RESID 46 (K): 8.218 -0.402 ----- 1.590 -0.815 -0.188 RESID 47 (R): 4.231 0.450 -1.499 0.100 2.467 0.186 RESID 48 (K): -1.293 0.545 -0.180 -0.557 0.143 -0.680 RESID 49 (Y): 0.276 0.126 -0.523 -0.132 1.050 0.611 RESID 50 (L): -2.288 0.184 -0.291 -0.063 0.113 0.271 RESID 51 (V): 2.753 -0.648 ----- 0.566 1.508 0.547 RESID 52 (P): ----- -0.056 0.623 2.029 -0.263 ----- RESID 53 (A): 3.909 -0.467 -0.395 1.954 -0.412 -0.641 RESID 54 (D): -6.880 0.011 -0.442 -1.707 -1.857 -0.007 RESID 55 (L): -1.802 -0.030 0.439 -0.113 0.563 -0.594 RESID 56 (T): -1.800 0.668 0.921 0.191 0.557 0.095 RESID 57 (V): 1.798 -0.177 1.058 0.938 0.083 0.557 RESID 58 (G): 1.509 ----- 2.148 1.338 ----- 1.649 RESID 59 (Q): 3.074 -0.308 1.136 1.745 -0.471 0.418 RESID 60 (F): 0.556 -0.029 0.028 0.785 -0.302 0.637 RESID 61 (V): 0.222 -0.195 -0.392 0.268 -0.133 0.947 RESID 62 (Y): -1.081 -0.065 0.466 0.858 0.266 -0.548 RESID 63 (V): 0.171 0.557 0.459 0.800 -0.024 -0.047 RESID 64 (I): -1.006 -0.179 -0.609 1.216 0.464 -0.302 RESID 65 (R): -0.948 -0.435 -0.272 0.904 0.157 0.215 RESID 66 (K): -2.688 -0.076 0.296 -0.527 0.241 -0.199 RESID 67 (R): -0.034 0.074 -0.461 -0.455 -0.028 -0.009 RESID 68 (I): -0.523 0.211 -0.959 -0.220 0.787 0.298 RESID 69 (M): 5.423 -0.057 0.466 -0.178 -0.565 0.261 RESID 70 (L): -0.291 0.103 ----- -0.830 1.807 -0.239 RESID 71 (P): ----- -0.142 ----- 0.900 0.296 ----- RESID 72 (P): ----- -0.262 0.432 0.744 -0.033 ----- RESID 73 (E): -1.174 -0.141 -0.120 1.349 -0.707 0.483 RESID 74 (K): 2.273 0.018 -0.112 -0.173 -2.500 0.310 RESID 75 (A): 5.055 -0.517 0.570 0.965 -1.083 -0.091 RESID 76 (I): -7.672 -0.612 -1.646 -0.124 0.790 -0.967 RESID 77 (F): -2.876 -0.331 -0.427 0.182 0.026 -0.576 RESID 78 (I): -2.580 0.573 -2.033 -2.871 0.354 -0.749 RESID 79 (F): -0.918 0.376 2.191 -1.456 -0.553 0.349 RESID 80 (V): -4.173 -0.043 0.289 -0.982 0.429 -0.287 RESID 81 (N): 2.071 0.017 -0.597 0.583 0.200 0.427 RESID 82 (D): 1.399 -0.238 -0.553 0.510 0.399 0.306 RESID 83 (T): -2.505 0.076 -0.905 -0.418 0.997 0.353 RESID 84 (L): -3.600 0.381 ----- 0.030 -0.084 -0.095 RESID 85 (P): ----- 0.072 ----- -0.299 -0.347 ----- RESID 86 (P): ----- 0.010 1.236 -0.289 -0.235 ----- RESID 87 (T): 6.034 -0.588 0.000 0.860 -0.036 0.355 RESID 88 (A): -3.792 0.161 -0.482 -0.591 1.858 -0.123 RESID 89 (A): -2.243 -0.089 0.018 1.388 2.421 -0.721 RESID 90 (L): -1.839 0.595 1.243 -1.381 1.328 -0.032 RESID 91 (M): -1.181 0.262 0.348 -1.346 -1.583 0.739 RESID 92 (S): -2.473 -0.153 -0.027 -0.184 -0.939 0.323 RESID 93 (A): 3.373 0.163 2.385 0.602 0.059 -1.051 RESID 94 (I): 0.515 0.205 1.282 -0.355 -1.871 0.249 RESID 95 (Y): 0.920 -0.204 -0.230 2.024 0.443 0.245 RESID 96 (Q): -2.502 -0.565 0.940 2.212 -0.802 -0.075 RESID 97 (E): -3.298 -0.213 1.100 1.198 0.304 -0.644 RESID 98 (H): -4.033 0.033 1.628 2.491 2.443 0.302 RESID 99 (K): 1.774 0.162 -0.693 1.023 -0.800 0.429 RESID 100 (D): 3.856 -0.129 1.359 1.656 -0.229 1.141 RESID 101 (K): 6.760 0.005 0.936 0.518 0.051 -0.217 RESID 102 (D): 5.193 -0.308 -0.057 0.544 -0.999 1.714 RESID 103 (G): -1.411 ----- 0.214 -0.145 ----- 0.206 RESID 104 (F): -0.023 0.236 -1.587 0.168 1.036 2.180 RESID 105 (L): -4.228 0.733 -2.284 -1.954 2.430 -0.230 RESID 106 (Y): 4.452 0.256 1.315 1.806 -0.077 0.329 RESID 107 (V): -0.436 0.491 0.534 -0.640 0.710 1.426 RESID 108 (T): 1.287 0.920 0.801 -2.041 1.370 0.856 RESID 109 (Y): -4.247 0.391 -0.709 -0.182 1.262 -0.888 RESID 110 (S): -3.842 -0.189 -1.911 0.654 -0.055 -0.134 RESID 111 (G): 3.395 ----- -1.368 -0.768 ----- -0.406 RESID 112 (E): -0.089 0.131 -0.424 1.089 1.617 0.810 RESID 113 (N): 1.366 -0.324 0.932 -0.204 -1.377 -0.412 RESID 114 (T): -1.180 -0.393 1.322 -0.059 -1.161 -0.176 RESID 115 (F): 2.164 -0.516 -0.148 1.657 0.558 0.641 DATA CS_STAT_INFO N RMS: 3.576 ppm Count: 106 Average Difference: -0.331 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 118 Average Difference: -0.011 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 105 Average Difference: -0.112 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 115 Average Difference: -0.237 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 112 Average Difference: -0.139 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 106 Average Difference: -0.160 +/- 0.579 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 120.264 2.146 RESID 1 (M): HA 4.455 4.455 4.828 -0.373 RESID 1 (M): C 175.655 175.655 175.829 -0.174 RESID 1 (M): CA 55.438 55.438 55.158 0.280 RESID 1 (M): CB 33.126 33.126 34.074 -0.948 RESID 1 (M): H 8.425 8.425 8.936 -0.511 RESID 2 (K): N 123.656 123.656 118.435 5.221 RESID 2 (K): HA 4.326 4.326 4.415 -0.089 RESID 2 (K): C 176.266 176.266 176.529 -0.263 RESID 2 (K): CA 56.348 56.348 56.292 0.056 RESID 2 (K): CB 33.219 33.219 33.797 -0.578 RESID 2 (K): H 8.512 8.512 8.377 0.135 RESID 3 (S): N 118.350 118.350 115.278 3.072 RESID 3 (S): HA 4.631 4.631 4.473 0.158 RESID 3 (S): C 175.421 175.421 174.152 1.269 RESID 3 (S): CA 57.629 57.629 58.527 -0.898 RESID 3 (S): CB 64.079 64.079 64.401 -0.322 RESID 3 (S): H 8.426 8.426 8.064 0.362 RESID 4 (T): N 127.775 127.775 113.129 14.646 RESID 4 (T): HA 4.482 4.482 4.431 0.051 RESID 4 (T): C 174.680 174.680 174.906 -0.226 RESID 4 (T): CA 62.001 62.001 63.138 -1.137 RESID 4 (T): CB 70.137 70.137 69.124 1.013 RESID 4 (T): H 9.971 9.971 8.179 1.792 RESID 5 (F): N 123.021 123.021 121.615 1.406 RESID 5 (F): HA 4.125 4.125 4.363 -0.238 RESID 5 (F): C 177.064 177.064 175.940 1.124 RESID 5 (F): CA 63.041 63.041 60.252 2.789 RESID 5 (F): CB 40.828 40.828 39.346 1.482 RESID 5 (F): H 8.863 8.863 8.684 0.179 RESID 6 (K): N 114.006 114.006 116.664 -2.658 RESID 6 (K): HA 3.916 3.916 3.423 0.493 RESID 6 (K): C 177.535 177.535 176.479 1.056 RESID 6 (K): CA 60.026 60.026 56.870 3.156 RESID 6 (K): CB 33.611 33.611 32.507 1.104 RESID 6 (K): H 8.661 8.661 8.002 0.659 RESID 7 (S): N 111.149 111.149 114.806 -3.657 RESID 7 (S): HA 4.275 4.275 4.222 0.053 RESID 7 (S): C 175.689 175.689 175.285 0.404 RESID 7 (S): CA 60.007 60.007 59.969 0.038 RESID 7 (S): CB 63.759 63.759 62.784 0.975 RESID 7 (S): H 7.552 7.552 7.955 -0.403 RESID 8 (E): N 122.296 122.296 120.664 1.632 RESID 8 (E): HA 3.818 3.818 4.167 -0.349 RESID 8 (E): C 176.068 176.068 175.938 0.130 RESID 8 (E): CA 58.137 58.137 57.949 0.188 RESID 8 (E): CB 30.965 30.965 30.284 0.681 RESID 8 (E): H 7.924 7.924 7.885 0.039 RESID 9 (Y): N 115.131 115.131 114.019 1.112 RESID 9 (Y): HA 5.066 5.066 5.015 0.051 RESID 9 (Y): CA 53.958 53.958 53.297 0.661 RESID 9 (Y): CB 41.055 41.055 37.904 3.151 RESID 9 (Y): H 7.052 7.052 6.689 0.363 RESID 10 (P): HA 4.708 4.708 4.586 0.122 RESID 10 (P): C 177.384 177.384 177.083 0.301 RESID 10 (P): CA 62.279 62.279 61.865 0.414 RESID 10 (P): CB 33.087 33.087 32.787 0.300 RESID 11 (F): N 125.307 125.307 120.457 4.850 RESID 11 (F): HA 3.883 3.883 4.378 -0.495 RESID 11 (F): C 176.157 176.157 176.819 -0.662 RESID 11 (F): CA 63.156 63.156 61.529 1.627 RESID 11 (F): CB 39.935 39.935 39.487 0.448 RESID 11 (F): H 9.385 9.385 8.713 0.672 RESID 12 (E): N 115.356 115.356 117.864 -2.508 RESID 12 (E): HA 3.857 3.857 4.069 -0.212 RESID 12 (E): C 179.598 179.598 177.363 2.235 RESID 12 (E): CA 60.317 60.317 58.651 1.665 RESID 12 (E): CB 28.642 28.642 28.962 -0.320 RESID 12 (E): H 9.800 9.800 8.975 0.825 RESID 13 (K): N 118.194 118.194 118.603 -0.409 RESID 13 (K): HA 4.246 4.246 4.322 -0.076 RESID 13 (K): C 178.804 178.804 178.075 0.729 RESID 13 (K): CA 58.143 58.143 57.783 0.360 RESID 13 (K): CB 32.770 32.770 33.283 -0.513 RESID 13 (K): H 7.160 7.160 7.401 -0.241 RESID 14 (R): N 120.949 120.949 120.033 0.916 RESID 14 (R): HA 3.892 3.892 4.164 -0.272 RESID 14 (R): C 176.858 176.858 178.306 -1.448 RESID 14 (R): CA 61.520 61.520 59.431 2.089 RESID 14 (R): CB 32.840 32.840 30.255 2.585 RESID 14 (R): H 7.686 7.686 7.886 -0.200 RESID 15 (K): N 119.224 119.224 119.654 -0.430 RESID 15 (K): HA 4.449 4.449 4.243 0.206 RESID 15 (K): C 177.796 177.796 177.306 0.490 RESID 15 (K): CA 57.366 57.366 58.720 -1.354 RESID 15 (K): CB 32.529 32.529 31.637 0.892 RESID 15 (K): H 8.667 8.667 8.267 0.400 RESID 16 (A): N 117.777 117.777 119.425 -1.648 RESID 16 (A): HA 4.164 4.164 4.353 -0.189 RESID 16 (A): C 180.641 180.641 179.268 1.373 RESID 16 (A): CA 54.627 54.627 53.788 0.839 RESID 16 (A): CB 18.114 18.114 18.263 -0.149 RESID 16 (A): H 7.305 7.305 7.987 -0.682 RESID 17 (E): N 119.934 119.934 119.893 0.041 RESID 17 (E): HA 4.695 4.695 4.179 0.516 RESID 17 (E): C 178.339 178.339 178.462 -0.123 RESID 17 (E): CA 58.173 58.173 58.589 -0.416 RESID 17 (E): CB 28.765 28.765 29.415 -0.650 RESID 17 (E): H 7.849 7.849 7.500 0.349 RESID 18 (S): N 117.685 117.685 115.046 2.639 RESID 18 (S): HA 3.542 3.542 3.933 -0.391 RESID 18 (S): C 178.206 178.206 176.667 1.539 RESID 18 (S): CA 62.108 62.108 60.667 1.441 RESID 18 (S): CB 59.839 59.839 62.135 -2.296 RESID 18 (S): H 8.785 8.785 8.741 0.044 RESID 19 (E): N 124.346 124.346 121.385 2.961 RESID 19 (E): HA 3.988 3.988 4.081 -0.093 RESID 19 (E): C 178.788 178.788 177.839 0.949 RESID 19 (E): CA 59.701 59.701 58.909 0.792 RESID 19 (E): CB 29.318 29.318 29.543 -0.225 RESID 19 (E): H 8.052 8.052 8.183 -0.131 RESID 20 (R): N 122.089 122.089 117.486 4.603 RESID 20 (R): HA 4.093 4.093 4.238 -0.145 RESID 20 (R): C 179.458 179.458 178.126 1.332 RESID 20 (R): CA 59.500 59.500 58.236 1.264 RESID 20 (R): CB 30.412 30.412 30.223 0.189 RESID 20 (R): H 7.958 7.958 7.510 0.448 RESID 21 (I): N 119.893 119.893 119.986 -0.093 RESID 21 (I): HA 3.623 3.623 3.465 0.158 RESID 21 (I): C 176.842 176.842 177.130 -0.288 RESID 21 (I): CA 65.145 65.145 63.859 1.286 RESID 21 (I): CB 38.195 38.195 37.755 0.440 RESID 21 (I): H 8.277 8.277 7.670 0.607 RESID 22 (A): N 121.816 121.816 120.217 1.599 RESID 22 (A): HA 4.071 4.071 4.128 -0.057 RESID 22 (A): C 179.199 179.199 177.178 2.021 RESID 22 (A): CA 54.519 54.519 53.725 0.794 RESID 22 (A): CB 18.001 18.001 18.549 -0.548 RESID 22 (A): H 7.962 7.962 7.589 0.373 RESID 23 (D): N 114.866 114.866 116.686 -1.820 RESID 23 (D): HA 4.401 4.401 4.606 -0.205 RESID 23 (D): C 177.324 177.324 177.876 -0.552 RESID 23 (D): CA 56.248 56.248 55.230 1.018 RESID 23 (D): CB 42.193 42.193 41.874 0.319 RESID 23 (D): H 7.368 7.368 7.530 -0.162 RESID 24 (R): N 116.868 116.868 118.672 -1.804 RESID 24 (R): HA 3.922 3.922 4.149 -0.227 RESID 24 (R): C 176.266 176.266 176.954 -0.688 RESID 24 (R): CA 57.158 57.158 57.125 0.033 RESID 24 (R): CB 31.477 31.477 31.115 0.362 RESID 24 (R): H 7.815 7.815 7.866 -0.051 RESID 25 (F): N 116.737 116.737 116.625 0.112 RESID 25 (F): HA 5.084 5.084 5.022 0.062 RESID 25 (F): CA 54.304 54.304 53.756 0.548 RESID 25 (F): CB 39.026 39.026 38.185 0.841 RESID 25 (F): H 8.658 8.658 7.734 0.924 RESID 26 (P): HA 4.503 4.503 4.389 0.114 RESID 26 (P): C 177.538 177.538 176.608 0.930 RESID 26 (P): CA 64.394 64.394 64.352 0.042 RESID 26 (P): CB 31.961 31.961 32.040 -0.079 RESID 27 (N): N 114.596 114.596 115.812 -1.216 RESID 27 (N): HA 4.725 4.725 4.760 -0.035 RESID 27 (N): C 174.678 174.678 174.777 -0.099 RESID 27 (N): CA 52.868 52.868 52.928 -0.060 RESID 27 (N): CB 38.331 38.331 38.098 0.233 RESID 27 (N): H 8.537 8.537 8.861 -0.324 RESID 28 (R): N 116.946 116.946 119.960 -3.014 RESID 28 (R): HA 4.769 4.769 4.512 0.257 RESID 28 (R): C 174.469 174.469 174.797 -0.328 RESID 28 (R): CA 52.948 52.948 54.395 -1.447 RESID 28 (R): CB 32.941 32.941 32.379 0.562 RESID 28 (R): H 7.580 7.580 7.351 0.229 RESID 29 (I): N 121.854 121.854 119.971 1.883 RESID 29 (I): HA 4.098 4.098 3.901 0.197 RESID 29 (I): CA 55.558 55.558 56.789 -1.231 RESID 29 (I): CB 38.805 38.805 39.412 -0.607 RESID 29 (I): H 9.262 9.262 8.669 0.593 RESID 30 (P): HA 4.856 4.856 4.897 -0.041 RESID 30 (P): C 174.121 174.121 176.022 -1.901 RESID 30 (P): CA 61.705 61.705 61.791 -0.086 RESID 30 (P): CB 30.966 30.966 32.323 -1.357 RESID 31 (V): N 127.197 127.197 121.232 5.965 RESID 31 (V): HA 4.997 4.997 4.608 0.389 RESID 31 (V): C 174.181 174.181 173.231 0.950 RESID 31 (V): CA 60.620 60.620 60.557 0.063 RESID 31 (V): CB 35.645 35.645 35.734 -0.089 RESID 31 (V): H 9.096 9.096 9.079 0.017 RESID 32 (I): N 127.157 127.157 125.662 1.495 RESID 32 (I): HA 4.917 4.917 4.694 0.223 RESID 32 (I): C 174.991 174.991 175.514 -0.523 RESID 32 (I): CA 56.589 56.589 58.468 -1.879 RESID 32 (I): CB 35.908 35.908 37.130 -1.222 RESID 32 (I): H 8.775 8.775 8.590 0.185 RESID 33 (C): N 129.280 129.280 127.664 1.616 RESID 33 (C): HA 5.559 5.559 4.586 0.973 RESID 33 (C): C 173.218 173.218 174.122 -0.904 RESID 33 (C): CA 57.121 57.121 60.169 -3.048 RESID 33 (C): CB 28.880 28.880 29.535 -0.655 RESID 33 (C): H 9.738 9.738 9.238 0.500 RESID 34 (E): N 124.130 124.130 122.829 1.301 RESID 34 (E): HA 4.977 4.977 4.584 0.393 RESID 34 (E): C 174.190 174.190 173.894 0.296 RESID 34 (E): CA 54.308 54.308 55.245 -0.938 RESID 34 (E): CB 35.281 35.281 33.490 1.791 RESID 34 (E): H 8.531 8.531 8.494 0.037 RESID 35 (K): N 123.562 123.562 121.413 2.149 RESID 35 (K): HA 3.056 3.056 4.293 -1.237 RESID 35 (K): C 177.452 177.452 175.436 2.016 RESID 35 (K): CA 56.374 56.374 54.054 2.320 RESID 35 (K): CB 32.750 32.750 34.780 -2.030 RESID 35 (K): H 8.949 8.949 8.518 0.431 RESID 36 (A): N 129.494 129.494 129.869 -0.375 RESID 36 (A): HA 4.163 4.163 4.303 -0.140 RESID 36 (A): C 178.375 178.375 177.493 0.882 RESID 36 (A): CA 52.702 52.702 52.085 0.617 RESID 36 (A): CB 18.673 18.673 19.612 -0.939 RESID 36 (A): H 8.561 8.561 8.099 0.462 RESID 37 (E): N 125.115 125.115 124.503 0.612 RESID 37 (E): HA 3.959 3.959 3.942 0.017 RESID 37 (E): C 177.516 177.516 177.433 0.083 RESID 37 (E): CA 59.302 59.302 58.459 0.842 RESID 37 (E): CB 30.154 30.154 29.401 0.753 RESID 37 (E): H 8.648 8.648 8.662 -0.014 RESID 38 (K): N 115.020 115.020 119.765 -4.745 RESID 38 (K): HA 4.188 4.188 4.100 0.088 RESID 38 (K): C 176.244 176.244 177.628 -1.384 RESID 38 (K): CA 56.564 56.564 57.717 -1.153 RESID 38 (K): CB 31.484 31.484 32.277 -0.793 RESID 38 (K): H 8.494 8.494 8.206 0.288 RESID 39 (S): N 113.091 113.091 113.275 -0.184 RESID 39 (S): HA 4.535 4.535 4.563 -0.028 RESID 39 (S): C 174.896 174.896 174.309 0.587 RESID 39 (S): CA 57.985 57.985 59.352 -1.367 RESID 39 (S): CB 65.000 65.000 63.737 1.263 RESID 39 (S): H 7.346 7.346 7.702 -0.356 RESID 40 (D): N 127.375 127.375 120.205 7.170 RESID 40 (D): HA 4.782 4.782 4.842 -0.060 RESID 40 (D): C 175.205 175.205 176.078 -0.873 RESID 40 (D): CA 53.549 53.549 54.263 -0.714 RESID 40 (D): CB 39.916 39.916 41.769 -1.853 RESID 40 (D): H 8.744 8.744 8.592 0.152 RESID 41 (I): N 122.943 122.943 117.629 5.314 RESID 41 (I): HA 4.661 4.661 4.627 0.034 RESID 41 (I): CA 59.133 59.133 57.971 1.161 RESID 41 (I): CB 40.534 40.534 39.073 1.461 RESID 41 (I): H 7.649 7.649 7.481 0.168 RESID 42 (P): HA 4.414 4.414 4.518 -0.104 RESID 42 (P): C 175.952 175.952 175.982 -0.030 RESID 42 (P): CA 63.829 63.829 62.653 1.176 RESID 42 (P): CB 32.895 32.895 32.154 0.741 RESID 43 (E): N 120.369 120.369 122.361 -1.992 RESID 43 (E): HA 4.298 4.298 4.202 0.096 RESID 43 (E): C 175.316 175.316 176.721 -1.405 RESID 43 (E): CA 56.400 56.400 56.718 -0.317 RESID 43 (E): CB 31.282 31.282 30.630 0.652 RESID 43 (E): H 8.393 8.393 8.453 -0.060 RESID 44 (I): N 123.670 123.670 122.597 1.073 RESID 44 (I): HA 4.419 4.419 4.237 0.182 RESID 44 (I): C 174.786 174.786 176.352 -1.566 RESID 44 (I): CA 61.027 61.027 60.917 0.110 RESID 44 (I): CB 40.509 40.509 39.185 1.324 RESID 44 (I): H 8.067 8.067 8.306 -0.239 RESID 45 (D): N 123.340 123.340 123.420 -0.080 RESID 45 (D): HA 4.412 4.412 4.507 -0.095 RESID 45 (D): C 175.494 175.494 175.308 0.186 RESID 45 (D): CA 55.467 55.467 56.662 -1.195 RESID 45 (D): CB 40.320 40.320 41.216 -0.896 RESID 45 (D): H 8.468 8.468 8.823 -0.355 RESID 46 (K): N 121.295 121.295 114.154 7.141 RESID 46 (K): HA 4.428 4.428 4.603 -0.175 RESID 46 (K): CA 56.020 56.020 54.890 1.130 RESID 46 (K): CB 34.644 34.644 34.809 -0.166 RESID 46 (K): H 7.319 7.319 7.649 -0.330 RESID 47 (R): N 124.949 124.949 120.539 4.410 RESID 47 (R): HA 5.271 5.271 4.776 0.495 RESID 47 (R): C 173.546 173.546 174.936 -1.390 RESID 47 (R): CA 55.581 55.581 55.575 0.006 RESID 47 (R): CB 32.992 32.992 30.671 2.321 RESID 47 (R): H 8.558 8.558 8.601 -0.043 RESID 48 (K): N 122.812 122.812 122.994 -0.182 RESID 48 (K): HA 5.030 5.030 4.230 0.800 RESID 48 (K): C 174.301 174.301 174.206 0.095 RESID 48 (K): CA 55.042 55.042 55.949 -0.907 RESID 48 (K): CB 34.065 34.065 33.850 0.215 RESID 48 (K): H 7.440 7.440 8.008 -0.568 RESID 49 (Y): N 124.842 124.842 124.859 -0.017 RESID 49 (Y): HA 4.721 4.721 4.685 0.036 RESID 49 (Y): C 173.674 173.674 174.165 -0.491 RESID 49 (Y): CA 57.192 57.192 57.407 -0.215 RESID 49 (Y): CB 43.123 43.123 42.743 0.380 RESID 49 (Y): H 9.590 9.590 9.456 0.134 RESID 50 (L): N 124.138 124.138 125.618 -1.480 RESID 50 (L): HA 4.753 4.753 4.743 0.010 RESID 50 (L): C 176.050 176.050 176.037 0.013 RESID 50 (L): CA 53.158 53.158 54.039 -0.881 RESID 50 (L): CB 41.155 41.155 41.399 -0.244 RESID 50 (L): H 8.901 8.901 8.831 0.070 RESID 51 (V): N 123.181 123.181 118.402 4.779 RESID 51 (V): HA 3.948 3.948 4.546 -0.598 RESID 51 (V): CA 59.724 59.724 59.215 0.509 RESID 51 (V): CB 33.605 33.605 31.860 1.744 RESID 51 (V): H 8.513 8.513 7.962 0.551 RESID 52 (P): HA 4.305 4.305 4.362 -0.058 RESID 52 (P): C 176.607 176.607 176.118 0.489 RESID 52 (P): CA 63.950 63.950 62.030 1.920 RESID 52 (P): CB 32.163 32.163 32.439 -0.276 RESID 53 (A): N 123.771 123.771 119.956 3.815 RESID 53 (A): HA 3.720 3.720 4.171 -0.451 RESID 53 (A): C 176.409 176.409 176.822 -0.413 RESID 53 (A): CA 54.742 54.742 52.885 1.857 RESID 53 (A): CB 18.948 18.948 19.189 -0.240 RESID 53 (A): H 7.926 7.926 8.226 -0.300 RESID 54 (D): N 111.152 111.152 117.260 -6.108 RESID 54 (D): HA 4.621 4.621 4.647 -0.026 RESID 54 (D): C 175.823 175.823 175.599 0.224 RESID 54 (D): CA 52.744 52.744 54.898 -2.154 RESID 54 (D): CB 39.861 39.861 41.708 -1.847 RESID 54 (D): H 8.106 8.106 8.130 -0.024 RESID 55 (L): N 121.263 121.263 120.787 0.476 RESID 55 (L): HA 4.351 4.351 4.302 0.049 RESID 55 (L): C 177.459 177.459 176.052 1.407 RESID 55 (L): CA 55.472 55.472 56.033 -0.561 RESID 55 (L): CB 43.593 43.593 43.723 -0.130 RESID 55 (L): H 7.295 7.295 7.835 -0.540 RESID 56 (T): N 114.222 114.222 115.533 -1.311 RESID 56 (T): HA 5.233 5.233 4.518 0.715 RESID 56 (T): C 176.538 176.538 175.759 0.779 RESID 56 (T): CA 60.318 60.318 60.496 -0.178 RESID 56 (T): CB 71.303 71.303 70.576 0.727 RESID 56 (T): H 8.476 8.476 8.187 0.289 RESID 57 (V): N 122.331 122.331 120.522 1.809 RESID 57 (V): HA 3.738 3.738 3.976 -0.238 RESID 57 (V): C 178.743 178.743 177.926 0.817 RESID 57 (V): CA 66.797 66.797 66.038 0.759 RESID 57 (V): CB 31.801 31.801 31.829 -0.028 RESID 57 (V): H 8.806 8.806 8.129 0.677 RESID 58 (G): N 105.470 105.470 106.393 -0.923 RESID 58 (G): C 176.924 176.924 176.125 0.799 RESID 58 (G): CA 47.317 47.317 46.835 0.482 RESID 58 (G): H 9.381 9.381 7.722 1.659 RESID 59 (Q): N 121.492 121.492 120.399 1.093 RESID 59 (Q): HA 4.166 4.166 4.212 -0.046 RESID 59 (Q): C 178.605 178.605 178.403 0.202 RESID 59 (Q): CA 58.764 58.764 57.992 0.771 RESID 59 (Q): CB 29.129 29.129 28.858 0.271 RESID 59 (Q): H 8.027 8.027 7.728 0.299 RESID 60 (F): N 122.595 122.595 121.461 1.134 RESID 60 (F): HA 4.291 4.291 4.335 -0.044 RESID 60 (F): C 176.690 176.690 176.678 0.012 RESID 60 (F): CA 61.502 61.502 60.211 1.291 RESID 60 (F): CB 39.155 39.155 39.316 -0.161 RESID 60 (F): H 8.522 8.522 7.802 0.720 RESID 61 (V): N 118.720 118.720 119.492 -0.772 RESID 61 (V): HA 3.070 3.070 3.208 -0.138 RESID 61 (V): C 176.872 176.872 177.291 -0.419 RESID 61 (V): CA 67.040 67.040 66.459 0.581 RESID 61 (V): CB 31.119 31.119 31.292 -0.173 RESID 61 (V): H 8.705 8.705 8.331 0.374 RESID 62 (Y): N 118.462 118.462 119.346 -0.884 RESID 62 (Y): HA 3.987 3.987 4.090 -0.103 RESID 62 (Y): C 177.325 177.325 176.068 1.257 RESID 62 (Y): CA 61.685 61.685 60.992 0.693 RESID 62 (Y): CB 37.906 37.906 37.985 -0.079 RESID 62 (Y): H 7.373 7.373 7.625 -0.252 RESID 63 (V): N 119.137 119.137 117.206 1.931 RESID 63 (V): HA 3.342 3.342 3.109 0.233 RESID 63 (V): C 178.326 178.326 177.643 0.683 RESID 63 (V): CA 66.615 66.615 65.143 1.472 RESID 63 (V): CB 31.157 31.157 31.928 -0.771 RESID 63 (V): H 7.376 7.376 7.378 -0.002 RESID 64 (I): N 118.858 118.858 119.133 -0.275 RESID 64 (I): HA 3.279 3.279 3.547 -0.268 RESID 64 (I): C 177.653 177.653 178.368 -0.715 RESID 64 (I): CA 63.682 63.682 61.860 1.822 RESID 64 (I): CB 36.150 36.150 35.595 0.555 RESID 64 (I): H 7.366 7.366 7.622 -0.256 RESID 65 (R): N 118.729 118.729 118.053 0.676 RESID 65 (R): HA 3.397 3.397 3.960 -0.563 RESID 65 (R): C 178.284 178.284 177.605 0.679 RESID 65 (R): CA 60.078 60.078 57.558 2.520 RESID 65 (R): CB 30.022 30.022 29.804 0.218 RESID 65 (R): H 8.463 8.463 8.271 0.192 RESID 66 (K): N 116.643 116.643 119.164 -2.521 RESID 66 (K): HA 3.951 3.951 4.062 -0.111 RESID 66 (K): C 178.989 178.989 178.647 0.342 RESID 66 (K): CA 58.347 58.347 58.619 -0.272 RESID 66 (K): CB 31.938 31.938 32.244 -0.306 RESID 66 (K): H 7.536 7.536 7.724 -0.188 RESID 67 (R): N 119.051 119.051 118.821 0.230 RESID 67 (R): HA 4.104 4.104 4.064 0.040 RESID 67 (R): C 178.122 178.122 178.021 0.101 RESID 67 (R): CA 58.182 58.182 58.738 -0.556 RESID 67 (R): CB 30.273 30.273 30.594 -0.321 RESID 67 (R): H 7.783 7.783 7.942 -0.159 RESID 68 (I): N 112.456 112.456 112.279 0.177 RESID 68 (I): HA 4.223 4.223 4.340 -0.117 RESID 68 (I): C 174.568 174.568 175.061 -0.493 RESID 68 (I): CA 61.502 61.502 60.312 1.190 RESID 68 (I): CB 38.643 38.643 38.150 0.493 RESID 68 (I): H 7.675 7.675 7.163 0.512 RESID 69 (M): N 118.509 118.509 114.058 4.451 RESID 69 (M): HA 3.982 3.982 4.034 -0.052 RESID 69 (M): C 175.482 175.482 175.190 0.292 RESID 69 (M): CA 55.811 55.811 56.139 -0.328 RESID 69 (M): CB 29.392 29.392 29.998 -0.606 RESID 69 (M): H 7.805 7.805 7.125 0.680 RESID 70 (L): N 121.952 121.952 121.457 0.495 RESID 70 (L): HA 4.603 4.603 4.250 0.353 RESID 70 (L): CA 52.560 52.560 54.822 -2.262 RESID 70 (L): CB 44.045 44.045 42.272 1.773 RESID 70 (L): H 7.493 7.493 7.462 0.031 RESID 71 (P): HA 4.678 4.678 4.790 -0.112 RESID 71 (P): CA 62.124 62.124 61.187 0.937 RESID 71 (P): CB 31.307 31.307 31.036 0.271 RESID 72 (P): HA 4.123 4.123 4.380 -0.257 RESID 72 (P): C 177.052 177.052 177.037 0.015 RESID 72 (P): CA 64.924 64.924 64.625 0.299 RESID 72 (P): CB 32.049 32.049 32.098 -0.049 RESID 73 (E): N 115.091 115.091 116.682 -1.591 RESID 73 (E): HA 4.181 4.181 4.206 -0.025 RESID 73 (E): C 176.459 176.459 176.870 -0.411 RESID 73 (E): CA 57.774 57.774 57.151 0.623 RESID 73 (E): CB 28.321 28.321 29.114 -0.793 RESID 73 (E): H 9.065 9.065 8.776 0.289 RESID 74 (K): N 121.755 121.755 119.250 2.505 RESID 74 (K): HA 4.520 4.520 4.421 0.099 RESID 74 (K): C 174.789 174.789 174.303 0.486 RESID 74 (K): CA 54.789 54.789 54.686 0.103 RESID 74 (K): CB 32.882 32.882 35.061 -2.179 RESID 74 (K): H 7.797 7.797 7.394 0.403 RESID 75 (A): N 127.848 127.848 120.065 7.783 RESID 75 (A): HA 4.072 4.072 4.469 -0.397 RESID 75 (A): C 175.710 175.710 175.037 0.673 RESID 75 (A): CA 52.226 52.226 50.958 1.268 RESID 75 (A): CB 20.956 20.956 21.662 -0.706 RESID 75 (A): H 8.410 8.410 8.308 0.102 RESID 76 (I): N 114.298 114.298 118.292 -3.994 RESID 76 (I): HA 4.593 4.593 4.777 -0.184 RESID 76 (I): C 172.379 172.379 173.809 -1.430 RESID 76 (I): CA 59.699 59.699 61.243 -1.544 RESID 76 (I): CB 41.218 41.218 41.482 -0.264 RESID 76 (I): H 7.193 7.193 7.636 -0.443 RESID 77 (F): N 124.094 124.094 125.006 -0.912 RESID 77 (F): HA 4.556 4.556 4.809 -0.253 RESID 77 (F): C 174.359 174.359 174.521 -0.162 RESID 77 (F): CA 56.596 56.596 56.332 0.264 RESID 77 (F): CB 42.370 42.370 42.854 -0.484 RESID 77 (F): H 8.931 8.931 9.153 -0.222 RESID 78 (I): N 117.724 117.724 122.646 -4.922 RESID 78 (I): HA 5.233 5.233 4.392 0.841 RESID 78 (I): C 173.334 173.334 174.649 -1.315 RESID 78 (I): CA 58.130 58.130 60.428 -2.298 RESID 78 (I): CB 39.360 39.360 37.257 2.103 RESID 78 (I): H 8.025 8.025 8.841 -0.816 RESID 79 (F): N 121.084 121.084 127.833 -6.749 RESID 79 (F): HA 5.365 5.365 4.761 0.604 RESID 79 (F): C 176.270 176.270 173.863 2.407 RESID 79 (F): CA 55.948 55.948 57.203 -1.255 RESID 79 (F): CB 42.763 42.763 41.634 1.129 RESID 79 (F): H 9.210 9.210 9.157 0.053 RESID 80 (V): N 117.974 117.974 124.085 -6.111 RESID 80 (V): HA 4.520 4.520 4.511 0.009 RESID 80 (V): C 175.699 175.699 175.058 0.641 RESID 80 (V): CA 60.484 60.484 60.964 -0.479 RESID 80 (V): CB 34.263 34.263 33.076 1.187 RESID 80 (V): H 8.832 8.832 8.039 0.793 RESID 81 (N): N 127.615 127.615 127.076 0.539 RESID 81 (N): HA 4.339 4.339 4.414 -0.075 RESID 81 (N): C 174.036 174.036 174.424 -0.388 RESID 81 (N): CA 55.231 55.231 54.290 0.941 RESID 81 (N): CB 37.408 37.408 36.897 0.511 RESID 81 (N): H 9.689 9.689 9.342 0.347 RESID 82 (D): N 112.699 112.699 111.783 0.916 RESID 82 (D): HA 4.135 4.135 4.219 -0.084 RESID 82 (D): C 174.560 174.560 175.306 -0.746 RESID 82 (D): CA 55.638 55.638 55.560 0.078 RESID 82 (D): CB 39.564 39.564 39.627 -0.063 RESID 82 (D): H 8.772 8.772 8.627 0.145 RESID 83 (T): N 112.567 112.567 115.630 -3.063 RESID 83 (T): HA 4.715 4.715 4.643 0.072 RESID 83 (T): C 172.200 172.200 173.566 -1.366 RESID 83 (T): CA 60.868 60.868 61.523 -0.655 RESID 83 (T): CB 72.206 72.206 70.438 1.768 RESID 83 (T): H 8.080 8.080 7.537 0.543 RESID 84 (L): N 125.810 125.810 130.927 -5.117 RESID 84 (L): HA 5.127 5.127 4.726 0.401 RESID 84 (L): CA 51.927 51.927 52.834 -0.907 RESID 84 (L): CB 42.779 42.779 42.110 0.669 RESID 84 (L): H 8.520 8.520 8.718 -0.198 RESID 85 (P): HA 4.835 4.835 4.752 0.083 RESID 85 (P): CA 60.910 60.910 61.149 -0.239 RESID 85 (P): CB 30.852 30.852 31.397 -0.545 RESID 86 (P): HA 4.577 4.577 4.556 0.021 RESID 86 (P): C 177.830 177.830 177.048 0.782 RESID 86 (P): CA 62.424 62.424 62.446 -0.022 RESID 86 (P): CB 31.910 31.910 32.129 -0.219 RESID 87 (T): N 114.642 114.642 109.119 5.523 RESID 87 (T): HA 3.802 3.802 4.201 -0.399 RESID 87 (T): C 175.702 175.702 175.771 -0.069 RESID 87 (T): CA 65.079 65.079 64.534 0.545 RESID 87 (T): CB 68.818 68.818 68.776 0.042 RESID 87 (T): H 8.291 8.291 8.104 0.187 RESID 88 (A): N 119.706 119.706 122.832 -3.126 RESID 88 (A): HA 4.420 4.420 4.282 0.138 RESID 88 (A): C 177.690 177.690 178.094 -0.404 RESID 88 (A): CA 52.118 52.118 52.342 -0.224 RESID 88 (A): CB 19.334 19.334 17.728 1.606 RESID 88 (A): H 8.031 8.031 8.109 -0.078 RESID 89 (A): N 120.388 120.388 122.291 -1.903 RESID 89 (A): HA 4.179 4.179 4.242 -0.063 RESID 89 (A): C 176.520 176.520 176.312 0.208 RESID 89 (A): CA 52.454 52.454 51.062 1.392 RESID 89 (A): CB 19.301 19.301 17.139 2.162 RESID 89 (A): H 7.465 7.465 7.382 0.083 RESID 90 (L): N 119.307 119.307 122.537 -3.230 RESID 90 (L): HA 4.490 4.490 3.979 0.511 RESID 90 (L): C 179.555 179.555 177.932 1.623 RESID 90 (L): CA 54.578 54.578 56.081 -1.503 RESID 90 (L): CB 42.689 42.689 41.659 1.030 RESID 90 (L): H 8.458 8.458 8.411 0.047 RESID 91 (M): N 121.586 121.586 124.028 -2.442 RESID 91 (M): HA 4.231 4.231 3.930 0.301 RESID 91 (M): C 178.860 178.860 178.431 0.429 RESID 91 (M): CA 56.938 56.938 58.340 -1.402 RESID 91 (M): CB 29.372 29.372 31.075 -1.702 RESID 91 (M): H 9.203 9.203 8.232 0.971 RESID 92 (S): N 112.826 112.826 115.260 -2.434 RESID 92 (S): HA 3.978 3.978 4.208 -0.230 RESID 92 (S): C 176.318 176.318 176.359 -0.041 RESID 92 (S): CA 60.871 60.871 61.113 -0.242 RESID 92 (S): CB 61.575 61.575 62.515 -0.940 RESID 92 (S): H 8.717 8.717 8.419 0.298 RESID 93 (A): N 126.735 126.735 123.329 3.406 RESID 93 (A): HA 4.357 4.357 4.177 0.180 RESID 93 (A): C 180.789 180.789 178.433 2.356 RESID 93 (A): CA 54.841 54.841 54.299 0.542 RESID 93 (A): CB 18.603 18.603 18.529 0.074 RESID 93 (A): H 7.058 7.058 7.994 -0.936 RESID 94 (I): N 118.720 118.720 117.700 1.020 RESID 94 (I): HA 4.063 4.063 3.834 0.229 RESID 94 (I): C 178.326 178.326 176.987 1.339 RESID 94 (I): CA 62.755 62.755 62.606 0.149 RESID 94 (I): CB 36.410 36.410 38.314 -1.904 RESID 94 (I): H 7.872 7.872 7.656 0.216 RESID 95 (Y): N 120.697 120.697 119.523 1.174 RESID 95 (Y): HA 4.007 4.007 4.212 -0.205 RESID 95 (Y): C 176.022 176.022 175.771 0.251 RESID 95 (Y): CA 62.187 62.187 59.869 2.318 RESID 95 (Y): CB 39.093 39.093 38.647 0.446 RESID 95 (Y): H 8.841 8.841 8.398 0.443 RESID 96 (Q): N 114.982 114.982 117.647 -2.665 RESID 96 (Q): HA 3.778 3.778 4.077 -0.299 RESID 96 (Q): C 177.250 177.250 175.916 1.334 RESID 96 (Q): CA 58.719 58.719 56.314 2.405 RESID 96 (Q): CB 28.286 28.286 29.349 -1.063 RESID 96 (Q): H 7.757 7.757 7.715 0.042 RESID 97 (E): N 114.340 114.340 117.400 -3.060 RESID 97 (E): HA 4.099 4.099 4.334 -0.235 RESID 97 (E): C 178.140 178.140 177.011 1.129 RESID 97 (E): CA 57.886 57.886 56.618 1.268 RESID 97 (E): CB 31.589 31.589 31.211 0.378 RESID 97 (E): H 7.117 7.117 7.552 -0.435 RESID 98 (H): N 113.377 113.377 117.483 -4.106 RESID 98 (H): HA 4.829 4.829 4.778 0.051 RESID 98 (H): C 175.856 175.856 174.304 1.552 RESID 98 (H): CA 56.738 56.738 54.288 2.450 RESID 98 (H): CB 32.930 32.930 30.734 2.196 RESID 98 (H): H 8.247 8.247 7.890 0.357 RESID 99 (K): N 120.905 120.905 118.858 2.047 RESID 99 (K): HA 3.994 3.994 4.250 -0.256 RESID 99 (K): C 174.832 174.832 175.607 -0.775 RESID 99 (K): CA 57.693 57.693 56.286 1.407 RESID 99 (K): CB 31.703 31.703 32.682 -0.979 RESID 99 (K): H 8.065 8.065 7.577 0.488 RESID 100 (D): N 124.188 124.188 120.622 3.566 RESID 100 (D): HA 4.765 4.765 4.908 -0.143 RESID 100 (D): C 177.692 177.692 176.593 1.099 RESID 100 (D): CA 54.030 54.030 52.039 1.991 RESID 100 (D): CB 43.429 43.429 43.568 -0.139 RESID 100 (D): H 9.027 9.027 7.945 1.082 RESID 101 (K): N 125.898 125.898 118.881 7.017 RESID 101 (K): HA 4.239 4.239 4.056 0.183 RESID 101 (K): C 178.053 178.053 177.871 0.182 RESID 101 (K): CA 59.482 59.482 59.368 0.113 RESID 101 (K): CB 32.821 32.821 32.814 0.007 RESID 101 (K): H 8.678 8.678 8.749 -0.071 RESID 102 (D): N 119.326 119.326 115.213 4.113 RESID 102 (D): HA 4.127 4.127 4.376 -0.249 RESID 102 (D): C 176.833 176.833 177.525 -0.692 RESID 102 (D): CA 54.666 54.666 55.720 -1.054 RESID 102 (D): CB 39.848 39.848 41.005 -1.157 RESID 102 (D): H 10.276 10.276 8.541 1.735 RESID 103 (G): N 106.059 106.059 107.391 -1.332 RESID 103 (G): C 174.655 174.655 174.638 0.017 RESID 103 (G): CA 45.319 45.319 45.522 -0.203 RESID 103 (G): H 8.173 8.173 7.788 0.385 RESID 104 (F): N 121.781 121.781 122.138 -0.357 RESID 104 (F): HA 4.682 4.682 4.361 0.321 RESID 104 (F): C 174.830 174.830 176.364 -1.534 RESID 104 (F): CA 59.377 59.377 58.924 0.453 RESID 104 (F): CB 39.938 39.938 38.836 1.102 RESID 104 (F): H 9.600 9.600 7.620 1.980 RESID 105 (L): N 119.929 119.929 123.554 -3.625 RESID 105 (L): HA 4.897 4.897 4.303 0.594 RESID 105 (L): C 173.947 173.947 176.138 -2.191 RESID 105 (L): CA 53.463 53.463 55.716 -2.253 RESID 105 (L): CB 45.066 45.066 43.035 2.031 RESID 105 (L): H 8.376 8.376 8.016 0.360 RESID 106 (Y): N 127.637 127.637 118.216 9.421 RESID 106 (Y): HA 4.992 4.992 5.261 -0.269 RESID 106 (Y): C 176.099 176.099 175.158 0.941 RESID 106 (Y): CA 58.893 58.893 57.536 1.357 RESID 106 (Y): CB 38.140 38.140 40.392 -2.252 RESID 106 (Y): H 9.124 9.124 8.700 0.424 RESID 107 (V): N 121.630 121.630 119.058 2.572 RESID 107 (V): HA 5.135 5.135 5.245 -0.110 RESID 107 (V): C 175.722 175.722 174.779 0.943 RESID 107 (V): CA 59.587 59.587 59.089 0.498 RESID 107 (V): CB 34.787 34.787 35.316 -0.529 RESID 107 (V): H 9.560 9.560 8.783 0.777 RESID 108 (T): N 119.845 119.845 114.176 5.669 RESID 108 (T): HA 6.155 6.155 4.902 1.253 RESID 108 (T): C 174.158 174.158 173.792 0.366 RESID 108 (T): CA 59.869 59.869 62.392 -2.523 RESID 108 (T): CB 72.268 72.268 70.089 2.179 RESID 108 (T): H 9.061 9.061 8.228 0.833 RESID 109 (Y): N 119.706 119.706 126.699 -6.993 RESID 109 (Y): HA 6.332 6.332 5.707 0.625 RESID 109 (Y): C 173.366 173.366 173.934 -0.568 RESID 109 (Y): CA 54.655 54.655 54.983 -0.327 RESID 109 (Y): CB 42.250 42.250 39.383 2.867 RESID 109 (Y): H 8.461 8.461 9.384 -0.923 RESID 110 (S): N 112.907 112.907 120.079 -7.172 RESID 110 (S): HA 4.745 4.745 4.785 -0.040 RESID 110 (S): C 173.692 173.692 175.378 -1.686 RESID 110 (S): CA 56.044 56.044 55.134 0.910 RESID 110 (S): CB 66.177 66.177 65.870 0.307 RESID 110 (S): H 9.089 9.089 8.489 0.600 RESID 111 (G): N 111.054 111.054 110.842 0.212 RESID 111 (G): C 173.331 173.331 174.658 -1.327 RESID 111 (G): CA 45.341 45.341 46.480 -1.139 RESID 111 (G): H 8.443 8.443 9.155 -0.712 RESID 112 (E): N 118.801 118.801 120.741 -1.940 RESID 112 (E): HA 4.660 4.660 4.476 0.184 RESID 112 (E): C 174.538 174.538 175.784 -1.246 RESID 112 (E): CA 55.642 55.642 55.504 0.138 RESID 112 (E): CB 32.930 32.930 30.928 2.002 RESID 112 (E): H 8.413 8.413 7.695 0.718 RESID 113 (N): N 118.152 118.152 119.545 -1.393 RESID 113 (N): HA 4.187 4.187 4.752 -0.565 RESID 113 (N): C 175.011 175.011 174.327 0.684 RESID 113 (N): CA 51.910 51.910 52.807 -0.897 RESID 113 (N): CB 36.865 36.865 37.219 -0.354 RESID 113 (N): H 8.207 8.207 8.634 -0.427 RESID 114 (T): N 112.887 112.887 113.382 -0.495 RESID 114 (T): HA 4.190 4.190 4.575 -0.385 RESID 114 (T): C 173.575 173.575 172.902 0.673 RESID 114 (T): CA 61.149 61.149 61.313 -0.164 RESID 114 (T): CB 69.859 69.859 71.621 -1.762 RESID 114 (T): H 7.411 7.411 7.639 -0.228 RESID 115 (F): N 121.474 121.474 119.503 1.971 RESID 115 (F): HA 4.451 4.451 4.810 -0.359 RESID 115 (F): C 175.078 175.078 175.258 -0.180 RESID 115 (F): CA 57.681 57.681 56.212 1.469 RESID 115 (F): CB 39.569 39.569 38.593 0.976 RESID 115 (F): H 8.021 8.021 7.604 0.417 N HA C CA CB H RESID 2 (K): 5.221 -0.089 -0.263 0.056 -0.578 0.135 RESID 3 (S): 3.072 0.158 1.269 -0.898 -0.322 0.362 RESID 4 (T): 14.646 0.051 -0.226 -1.137 1.013 1.792 RESID 5 (F): 1.406 -0.238 1.124 2.789 1.482 0.179 RESID 6 (K): -2.658 0.493 1.056 3.156 1.104 0.659 RESID 7 (S): -3.657 0.053 0.404 0.038 0.975 -0.403 RESID 8 (E): 1.632 -0.349 0.130 0.188 0.681 0.039 RESID 9 (Y): 1.112 0.051 ----- 0.661 3.151 0.363 RESID 10 (P): ----- 0.122 0.301 0.414 0.300 ----- RESID 11 (F): 4.850 -0.495 -0.662 1.627 0.448 0.672 RESID 12 (E): -2.508 -0.212 2.235 1.665 -0.320 0.825 RESID 13 (K): -0.409 -0.076 0.729 0.360 -0.513 -0.241 RESID 14 (R): 0.916 -0.272 -1.448 2.089 2.585 -0.200 RESID 15 (K): -0.430 0.206 0.490 -1.354 0.892 0.400 RESID 16 (A): -1.648 -0.189 1.373 0.839 -0.149 -0.682 RESID 17 (E): 0.041 0.516 -0.123 -0.416 -0.650 0.349 RESID 18 (S): 2.639 -0.391 1.539 1.441 -2.296 0.044 RESID 19 (E): 2.961 -0.093 0.949 0.792 -0.225 -0.131 RESID 20 (R): 4.603 -0.145 1.332 1.264 0.189 0.448 RESID 21 (I): -0.093 0.158 -0.288 1.286 0.440 0.607 RESID 22 (A): 1.599 -0.057 2.021 0.794 -0.548 0.373 RESID 23 (D): -1.820 -0.205 -0.552 1.018 0.319 -0.162 RESID 24 (R): -1.804 -0.227 -0.688 0.033 0.362 -0.051 RESID 25 (F): 0.112 0.062 ----- 0.548 0.841 0.924 RESID 26 (P): ----- 0.114 0.930 0.042 -0.079 ----- RESID 27 (N): -1.216 -0.035 -0.099 -0.060 0.233 -0.324 RESID 28 (R): -3.014 0.257 -0.328 -1.447 0.562 0.229 RESID 29 (I): 1.883 0.197 ----- -1.231 -0.607 0.593 RESID 30 (P): ----- -0.041 -1.901 -0.086 -1.357 ----- RESID 31 (V): 5.965 0.389 0.950 0.063 -0.089 0.017 RESID 32 (I): 1.495 0.223 -0.523 -1.879 -1.222 0.185 RESID 33 (C): 1.616 0.973 -0.904 -3.048 -0.655 0.500 RESID 34 (E): 1.301 0.393 0.296 -0.938 1.791 0.037 RESID 35 (K): 2.149 -1.237 2.016 2.320 -2.030 0.431 RESID 36 (A): -0.375 -0.140 0.882 0.617 -0.939 0.462 RESID 37 (E): 0.612 0.017 0.083 0.842 0.753 -0.014 RESID 38 (K): -4.745 0.088 -1.384 -1.153 -0.793 0.288 RESID 39 (S): -0.184 -0.028 0.587 -1.367 1.263 -0.356 RESID 40 (D): 7.170 -0.060 -0.873 -0.714 -1.853 0.152 RESID 41 (I): 5.314 0.034 ----- 1.161 1.461 0.168 RESID 42 (P): ----- -0.104 -0.030 1.176 0.741 ----- RESID 43 (E): -1.992 0.096 -1.405 -0.317 0.652 -0.060 RESID 44 (I): 1.073 0.182 -1.566 0.110 1.324 -0.239 RESID 45 (D): -0.080 -0.095 0.186 -1.195 -0.896 -0.355 RESID 46 (K): 7.141 -0.175 ----- 1.130 -0.166 -0.330 RESID 47 (R): 4.410 0.495 -1.390 0.006 2.321 -0.043 RESID 48 (K): -0.182 0.800 0.095 -0.907 0.215 -0.568 RESID 49 (Y): -0.017 0.036 -0.491 -0.215 0.380 0.134 RESID 50 (L): -1.480 0.010 0.013 -0.881 -0.244 0.070 RESID 51 (V): 4.779 -0.598 ----- 0.509 1.744 0.551 RESID 52 (P): ----- -0.058 0.489 1.920 -0.276 ----- RESID 53 (A): 3.815 -0.451 -0.413 1.857 -0.240 -0.300 RESID 54 (D): -6.108 -0.026 0.224 -2.154 -1.847 -0.024 RESID 55 (L): 0.476 0.049 1.407 -0.561 -0.130 -0.540 RESID 56 (T): -1.311 0.715 0.779 -0.178 0.727 0.289 RESID 57 (V): 1.809 -0.238 0.817 0.759 -0.028 0.677 RESID 58 (G): -0.923 ----- 0.799 0.482 ----- 1.659 RESID 59 (Q): 1.093 -0.046 0.202 0.771 0.271 0.299 RESID 60 (F): 1.134 -0.044 0.012 1.291 -0.161 0.720 RESID 61 (V): -0.772 -0.138 -0.419 0.581 -0.173 0.374 RESID 62 (Y): -0.884 -0.103 1.257 0.693 -0.079 -0.252 RESID 63 (V): 1.931 0.233 0.683 1.472 -0.771 -0.002 RESID 64 (I): -0.275 -0.268 -0.715 1.822 0.555 -0.256 RESID 65 (R): 0.676 -0.563 0.679 2.520 0.218 0.192 RESID 66 (K): -2.521 -0.111 0.342 -0.272 -0.306 -0.188 RESID 67 (R): 0.230 0.040 0.101 -0.556 -0.321 -0.159 RESID 68 (I): 0.177 -0.117 -0.493 1.190 0.493 0.512 RESID 69 (M): 4.451 -0.052 0.292 -0.328 -0.606 0.680 RESID 70 (L): 0.495 0.353 ----- -2.262 1.773 0.031 RESID 71 (P): ----- -0.112 ----- 0.937 0.271 ----- RESID 72 (P): ----- -0.257 0.015 0.299 -0.049 ----- RESID 73 (E): -1.591 -0.025 -0.411 0.623 -0.793 0.289 RESID 74 (K): 2.505 0.099 0.486 0.103 -2.179 0.403 RESID 75 (A): 7.783 -0.397 0.673 1.268 -0.706 0.102 RESID 76 (I): -3.994 -0.184 -1.430 -1.544 -0.264 -0.443 RESID 77 (F): -0.912 -0.253 -0.162 0.264 -0.484 -0.222 RESID 78 (I): -4.922 0.841 -1.315 -2.298 2.103 -0.816 RESID 79 (F): -6.749 0.604 2.407 -1.255 1.129 0.053 RESID 80 (V): -6.111 0.009 0.641 -0.479 1.187 0.793 RESID 81 (N): 0.539 -0.075 -0.388 0.941 0.511 0.347 RESID 82 (D): 0.916 -0.084 -0.746 0.078 -0.063 0.145 RESID 83 (T): -3.063 0.072 -1.366 -0.655 1.768 0.543 RESID 84 (L): -5.117 0.401 ----- -0.907 0.669 -0.198 RESID 85 (P): ----- 0.083 ----- -0.239 -0.545 ----- RESID 86 (P): ----- 0.021 0.782 -0.022 -0.219 ----- RESID 87 (T): 5.523 -0.399 -0.069 0.545 0.042 0.187 RESID 88 (A): -3.126 0.138 -0.404 -0.224 1.606 -0.078 RESID 89 (A): -1.903 -0.063 0.208 1.392 2.162 0.083 RESID 90 (L): -3.230 0.511 1.623 -1.503 1.030 0.047 RESID 91 (M): -2.442 0.301 0.429 -1.402 -1.702 0.971 RESID 92 (S): -2.434 -0.230 -0.041 -0.242 -0.940 0.298 RESID 93 (A): 3.406 0.180 2.356 0.542 0.074 -0.936 RESID 94 (I): 1.020 0.229 1.339 0.149 -1.904 0.216 RESID 95 (Y): 1.174 -0.205 0.251 2.318 0.446 0.443 RESID 96 (Q): -2.665 -0.299 1.334 2.405 -1.063 0.042 RESID 97 (E): -3.060 -0.235 1.129 1.268 0.378 -0.435 RESID 98 (H): -4.106 0.051 1.552 2.450 2.196 0.357 RESID 99 (K): 2.047 -0.256 -0.775 1.407 -0.979 0.488 RESID 100 (D): 3.566 -0.143 1.099 1.991 -0.139 1.082 RESID 101 (K): 7.017 0.183 0.182 0.113 0.007 -0.071 RESID 102 (D): 4.113 -0.249 -0.692 -1.054 -1.157 1.735 RESID 103 (G): -1.332 ----- 0.017 -0.203 ----- 0.385 RESID 104 (F): -0.357 0.321 -1.534 0.453 1.102 1.980 RESID 105 (L): -3.625 0.594 -2.191 -2.253 2.031 0.360 RESID 106 (Y): 9.421 -0.269 0.941 1.357 -2.252 0.424 RESID 107 (V): 2.572 -0.110 0.943 0.498 -0.529 0.777 RESID 108 (T): 5.669 1.253 0.366 -2.523 2.179 0.833 RESID 109 (Y): -6.993 0.625 -0.568 -0.327 2.867 -0.923 RESID 110 (S): -7.172 -0.040 -1.686 0.910 0.307 0.600 RESID 111 (G): 0.212 ----- -1.327 -1.139 ----- -0.712 RESID 112 (E): -1.940 0.184 -1.246 0.138 2.002 0.718 RESID 113 (N): -1.393 -0.565 0.684 -0.897 -0.354 -0.427 RESID 114 (T): -0.495 -0.385 0.673 -0.164 -1.762 -0.228 RESID 115 (F): 1.971 -0.359 -0.180 1.469 0.976 0.417 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 106 Average Difference: -0.451 +/- 3.621 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 118 Average Difference: -0.025 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 105 Average Difference: -0.146 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 115 Average Difference: -0.206 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 112 Average Difference: -0.168 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 106 Average Difference: -0.195 +/- 0.528 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 118.704 3.706 RESID 1 (M): HA 4.455 4.455 4.765 -0.310 RESID 1 (M): C 175.655 175.655 175.519 0.136 RESID 1 (M): CA 55.438 55.438 54.465 0.973 RESID 1 (M): CB 33.126 33.126 34.733 -1.607 RESID 1 (M): H 8.425 8.425 7.952 0.473 RESID 2 (K): N 123.656 123.656 118.796 4.860 RESID 2 (K): HA 4.326 4.326 4.490 -0.164 RESID 2 (K): C 176.266 176.266 175.623 0.643 RESID 2 (K): CA 56.348 56.348 56.191 0.157 RESID 2 (K): CB 33.219 33.219 34.022 -0.803 RESID 2 (K): H 8.512 8.512 8.372 0.140 RESID 3 (S): N 118.350 118.350 116.408 1.942 RESID 3 (S): HA 4.631 4.631 4.564 0.067 RESID 3 (S): C 175.421 175.421 174.523 0.898 RESID 3 (S): CA 57.629 57.629 58.266 -0.637 RESID 3 (S): CB 64.079 64.079 64.463 -0.384 RESID 3 (S): H 8.426 8.426 7.716 0.710 RESID 4 (T): N 127.775 127.775 115.085 12.690 RESID 4 (T): HA 4.482 4.482 4.518 -0.036 RESID 4 (T): C 174.680 174.680 175.783 -1.103 RESID 4 (T): CA 62.001 62.001 62.265 -0.264 RESID 4 (T): CB 70.137 70.137 69.451 0.686 RESID 4 (T): H 9.971 9.971 8.509 1.462 RESID 5 (F): N 123.021 123.021 122.864 0.157 RESID 5 (F): HA 4.125 4.125 4.230 -0.105 RESID 5 (F): C 177.064 177.064 175.123 1.941 RESID 5 (F): CA 63.041 63.041 60.292 2.749 RESID 5 (F): CB 40.828 40.828 39.230 1.598 RESID 5 (F): H 8.863 8.863 8.784 0.079 RESID 6 (K): N 114.006 114.006 116.103 -2.097 RESID 6 (K): HA 3.916 3.916 4.136 -0.220 RESID 6 (K): C 177.535 177.535 176.016 1.519 RESID 6 (K): CA 60.026 60.026 56.996 3.030 RESID 6 (K): CB 33.611 33.611 32.821 0.790 RESID 6 (K): H 8.661 8.661 8.393 0.268 RESID 7 (S): N 111.149 111.149 113.738 -2.589 RESID 7 (S): HA 4.275 4.275 4.428 -0.153 RESID 7 (S): C 175.689 175.689 175.214 0.475 RESID 7 (S): CA 60.007 60.007 58.884 1.123 RESID 7 (S): CB 63.759 63.759 63.213 0.546 RESID 7 (S): H 7.552 7.552 7.832 -0.280 RESID 8 (E): N 122.296 122.296 120.447 1.849 RESID 8 (E): HA 3.818 3.818 4.087 -0.269 RESID 8 (E): C 176.068 176.068 174.961 1.107 RESID 8 (E): CA 58.137 58.137 57.079 1.058 RESID 8 (E): CB 30.965 30.965 29.889 1.076 RESID 8 (E): H 7.924 7.924 7.597 0.327 RESID 9 (Y): N 115.131 115.131 112.142 2.989 RESID 9 (Y): HA 5.066 5.066 4.831 0.235 RESID 9 (Y): CA 53.958 53.958 53.564 0.394 RESID 9 (Y): CB 41.055 41.055 37.925 3.130 RESID 9 (Y): H 7.052 7.052 6.688 0.364 RESID 10 (P): HA 4.708 4.708 4.677 0.031 RESID 10 (P): C 177.384 177.384 177.067 0.317 RESID 10 (P): CA 62.279 62.279 62.228 0.051 RESID 10 (P): CB 33.087 33.087 32.892 0.195 RESID 11 (F): N 125.307 125.307 119.543 5.764 RESID 11 (F): HA 3.883 3.883 4.417 -0.534 RESID 11 (F): C 176.157 176.157 176.601 -0.444 RESID 11 (F): CA 63.156 63.156 60.497 2.659 RESID 11 (F): CB 39.935 39.935 39.412 0.523 RESID 11 (F): H 9.385 9.385 8.661 0.724 RESID 12 (E): N 115.356 115.356 117.580 -2.224 RESID 12 (E): HA 3.857 3.857 4.104 -0.247 RESID 12 (E): C 179.598 179.598 178.204 1.394 RESID 12 (E): CA 60.317 60.317 58.254 2.063 RESID 12 (E): CB 28.642 28.642 28.789 -0.147 RESID 12 (E): H 9.800 9.800 8.997 0.803 RESID 13 (K): N 118.194 118.194 120.861 -2.667 RESID 13 (K): HA 4.246 4.246 4.075 0.171 RESID 13 (K): C 178.804 178.804 178.081 0.723 RESID 13 (K): CA 58.143 58.143 59.001 -0.858 RESID 13 (K): CB 32.770 32.770 32.468 0.302 RESID 13 (K): H 7.160 7.160 7.559 -0.399 RESID 14 (R): N 120.949 120.949 118.958 1.991 RESID 14 (R): HA 3.892 3.892 3.666 0.226 RESID 14 (R): C 176.858 176.858 178.330 -1.472 RESID 14 (R): CA 61.520 61.520 58.580 2.940 RESID 14 (R): CB 32.840 32.840 29.107 3.733 RESID 14 (R): H 7.686 7.686 7.764 -0.078 RESID 15 (K): N 119.224 119.224 119.533 -0.309 RESID 15 (K): HA 4.449 4.449 4.425 0.024 RESID 15 (K): C 177.796 177.796 177.358 0.438 RESID 15 (K): CA 57.366 57.366 58.529 -1.163 RESID 15 (K): CB 32.529 32.529 31.724 0.805 RESID 15 (K): H 8.667 8.667 7.533 1.134 RESID 16 (A): N 117.777 117.777 120.632 -2.855 RESID 16 (A): HA 4.164 4.164 4.201 -0.037 RESID 16 (A): C 180.641 180.641 179.273 1.368 RESID 16 (A): CA 54.627 54.627 54.331 0.296 RESID 16 (A): CB 18.114 18.114 18.467 -0.353 RESID 16 (A): H 7.305 7.305 7.211 0.094 RESID 17 (E): N 119.934 119.934 119.158 0.776 RESID 17 (E): HA 4.695 4.695 4.158 0.537 RESID 17 (E): C 178.339 178.339 178.604 -0.265 RESID 17 (E): CA 58.173 58.173 58.775 -0.602 RESID 17 (E): CB 28.765 28.765 29.662 -0.897 RESID 17 (E): H 7.849 7.849 8.567 -0.718 RESID 18 (S): N 117.685 117.685 113.966 3.719 RESID 18 (S): HA 3.542 3.542 4.337 -0.795 RESID 18 (S): C 178.206 178.206 176.686 1.520 RESID 18 (S): CA 62.108 62.108 60.983 1.125 RESID 18 (S): CB 59.839 59.839 63.057 -3.219 RESID 18 (S): H 8.785 8.785 8.262 0.523 RESID 19 (E): N 124.346 124.346 120.788 3.558 RESID 19 (E): HA 3.988 3.988 4.253 -0.265 RESID 19 (E): C 178.788 178.788 177.352 1.436 RESID 19 (E): CA 59.701 59.701 58.651 1.050 RESID 19 (E): CB 29.318 29.318 29.993 -0.675 RESID 19 (E): H 8.052 8.052 8.230 -0.178 RESID 20 (R): N 122.089 122.089 117.370 4.719 RESID 20 (R): HA 4.093 4.093 4.433 -0.340 RESID 20 (R): C 179.458 179.458 178.036 1.422 RESID 20 (R): CA 59.500 59.500 57.832 1.668 RESID 20 (R): CB 30.412 30.412 30.997 -0.585 RESID 20 (R): H 7.958 7.958 7.481 0.477 RESID 21 (I): N 119.893 119.893 121.281 -1.388 RESID 21 (I): HA 3.623 3.623 3.792 -0.169 RESID 21 (I): C 176.842 176.842 177.372 -0.530 RESID 21 (I): CA 65.145 65.145 64.605 0.540 RESID 21 (I): CB 38.195 38.195 37.823 0.372 RESID 21 (I): H 8.277 8.277 8.675 -0.398 RESID 22 (A): N 121.816 121.816 120.893 0.923 RESID 22 (A): HA 4.071 4.071 4.085 -0.014 RESID 22 (A): C 179.199 179.199 177.828 1.371 RESID 22 (A): CA 54.519 54.519 54.233 0.286 RESID 22 (A): CB 18.001 18.001 18.455 -0.454 RESID 22 (A): H 7.962 7.962 8.103 -0.141 RESID 23 (D): N 114.866 114.866 117.445 -2.579 RESID 23 (D): HA 4.401 4.401 4.551 -0.150 RESID 23 (D): C 177.324 177.324 177.940 -0.616 RESID 23 (D): CA 56.248 56.248 54.752 1.496 RESID 23 (D): CB 42.193 42.193 41.722 0.471 RESID 23 (D): H 7.368 7.368 7.837 -0.469 RESID 24 (R): N 116.868 116.868 118.674 -1.806 RESID 24 (R): HA 3.922 3.922 3.866 0.056 RESID 24 (R): C 176.266 176.266 176.026 0.240 RESID 24 (R): CA 57.158 57.158 58.209 -1.051 RESID 24 (R): CB 31.477 31.477 30.909 0.568 RESID 24 (R): H 7.815 7.815 7.688 0.127 RESID 25 (F): N 116.737 116.737 115.322 1.415 RESID 25 (F): HA 5.084 5.084 5.000 0.084 RESID 25 (F): CA 54.304 54.304 54.298 0.006 RESID 25 (F): CB 39.026 39.026 39.516 -0.490 RESID 25 (F): H 8.658 8.658 7.851 0.807 RESID 26 (P): HA 4.503 4.503 4.371 0.132 RESID 26 (P): C 177.538 177.538 176.407 1.131 RESID 26 (P): CA 64.394 64.394 64.491 -0.097 RESID 26 (P): CB 31.961 31.961 31.846 0.115 RESID 27 (N): N 114.596 114.596 113.033 1.563 RESID 27 (N): HA 4.725 4.725 4.769 -0.044 RESID 27 (N): C 174.678 174.678 174.097 0.581 RESID 27 (N): CA 52.868 52.868 51.549 1.319 RESID 27 (N): CB 38.331 38.331 38.062 0.269 RESID 27 (N): H 8.537 8.537 8.450 0.087 RESID 28 (R): N 116.946 116.946 119.900 -2.954 RESID 28 (R): HA 4.769 4.769 4.552 0.217 RESID 28 (R): C 174.469 174.469 174.625 -0.156 RESID 28 (R): CA 52.948 52.948 54.551 -1.603 RESID 28 (R): CB 32.941 32.941 33.379 -0.438 RESID 28 (R): H 7.580 7.580 7.484 0.096 RESID 29 (I): N 121.854 121.854 120.292 1.562 RESID 29 (I): HA 4.098 4.098 3.901 0.197 RESID 29 (I): CA 55.558 55.558 57.400 -1.842 RESID 29 (I): CB 38.805 38.805 39.968 -1.163 RESID 29 (I): H 9.262 9.262 8.606 0.656 RESID 30 (P): HA 4.856 4.856 4.447 0.409 RESID 30 (P): C 174.121 174.121 175.318 -1.197 RESID 30 (P): CA 61.705 61.705 62.081 -0.376 RESID 30 (P): CB 30.966 30.966 30.925 0.041 RESID 31 (V): N 127.197 127.197 123.618 3.579 RESID 31 (V): HA 4.997 4.997 4.595 0.402 RESID 31 (V): C 174.181 174.181 173.399 0.782 RESID 31 (V): CA 60.620 60.620 59.380 1.240 RESID 31 (V): CB 35.645 35.645 35.901 -0.256 RESID 31 (V): H 9.096 9.096 8.986 0.110 RESID 32 (I): N 127.157 127.157 126.298 0.859 RESID 32 (I): HA 4.917 4.917 4.583 0.334 RESID 32 (I): C 174.991 174.991 175.025 -0.034 RESID 32 (I): CA 56.589 56.589 58.089 -1.500 RESID 32 (I): CB 35.908 35.908 37.300 -1.391 RESID 32 (I): H 8.775 8.775 8.530 0.245 RESID 33 (C): N 129.280 129.280 128.355 0.925 RESID 33 (C): HA 5.559 5.559 4.664 0.895 RESID 33 (C): C 173.218 173.218 173.403 -0.185 RESID 33 (C): CA 57.121 57.121 58.692 -1.571 RESID 33 (C): CB 28.880 28.880 29.155 -0.275 RESID 33 (C): H 9.738 9.738 9.389 0.349 RESID 34 (E): N 124.130 124.130 126.800 -2.670 RESID 34 (E): HA 4.977 4.977 4.794 0.183 RESID 34 (E): C 174.190 174.190 174.154 0.036 RESID 34 (E): CA 54.308 54.308 54.341 -0.033 RESID 34 (E): CB 35.281 35.281 33.602 1.679 RESID 34 (E): H 8.531 8.531 8.438 0.093 RESID 35 (K): N 123.562 123.562 122.542 1.020 RESID 35 (K): HA 3.056 3.056 4.145 -1.089 RESID 35 (K): C 177.452 177.452 175.891 1.561 RESID 35 (K): CA 56.374 56.374 53.539 2.834 RESID 35 (K): CB 32.750 32.750 33.284 -0.534 RESID 35 (K): H 8.949 8.949 8.517 0.432 RESID 36 (A): N 129.494 129.494 129.367 0.127 RESID 36 (A): HA 4.163 4.163 4.318 -0.155 RESID 36 (A): C 178.375 178.375 177.756 0.619 RESID 36 (A): CA 52.702 52.702 52.270 0.432 RESID 36 (A): CB 18.673 18.673 19.653 -0.980 RESID 36 (A): H 8.561 8.561 7.723 0.838 RESID 37 (E): N 125.115 125.115 123.497 1.618 RESID 37 (E): HA 3.959 3.959 3.934 0.025 RESID 37 (E): C 177.516 177.516 177.286 0.230 RESID 37 (E): CA 59.302 59.302 58.718 0.584 RESID 37 (E): CB 30.154 30.154 29.329 0.825 RESID 37 (E): H 8.648 8.648 8.721 -0.073 RESID 38 (K): N 115.020 115.020 119.242 -4.222 RESID 38 (K): HA 4.188 4.188 4.015 0.173 RESID 38 (K): C 176.244 176.244 177.536 -1.292 RESID 38 (K): CA 56.564 56.564 57.889 -1.325 RESID 38 (K): CB 31.484 31.484 31.845 -0.361 RESID 38 (K): H 8.494 8.494 8.106 0.388 RESID 39 (S): N 113.091 113.091 114.150 -1.059 RESID 39 (S): HA 4.535 4.535 4.292 0.243 RESID 39 (S): C 174.896 174.896 174.108 0.788 RESID 39 (S): CA 57.985 57.985 58.386 -0.401 RESID 39 (S): CB 65.000 65.000 63.628 1.372 RESID 39 (S): H 7.346 7.346 8.097 -0.751 RESID 40 (D): N 127.375 127.375 119.937 7.438 RESID 40 (D): HA 4.782 4.782 4.882 -0.100 RESID 40 (D): C 175.205 175.205 176.500 -1.295 RESID 40 (D): CA 53.549 53.549 54.010 -0.461 RESID 40 (D): CB 39.916 39.916 41.275 -1.359 RESID 40 (D): H 8.744 8.744 8.330 0.414 RESID 41 (I): N 122.943 122.943 119.769 3.174 RESID 41 (I): HA 4.661 4.661 4.495 0.166 RESID 41 (I): CA 59.133 59.133 58.863 0.270 RESID 41 (I): CB 40.534 40.534 38.377 2.157 RESID 41 (I): H 7.649 7.649 7.981 -0.332 RESID 42 (P): HA 4.414 4.414 4.560 -0.146 RESID 42 (P): C 175.952 175.952 176.219 -0.267 RESID 42 (P): CA 63.829 63.829 62.632 1.197 RESID 42 (P): CB 32.895 32.895 32.214 0.681 RESID 43 (E): N 120.369 120.369 123.180 -2.811 RESID 43 (E): HA 4.298 4.298 4.203 0.095 RESID 43 (E): C 175.316 175.316 176.579 -1.263 RESID 43 (E): CA 56.400 56.400 56.960 -0.560 RESID 43 (E): CB 31.282 31.282 30.641 0.641 RESID 43 (E): H 8.393 8.393 8.472 -0.079 RESID 44 (I): N 123.670 123.670 123.114 0.556 RESID 44 (I): HA 4.419 4.419 4.267 0.152 RESID 44 (I): C 174.786 174.786 176.375 -1.589 RESID 44 (I): CA 61.027 61.027 60.687 0.340 RESID 44 (I): CB 40.509 40.509 39.778 0.731 RESID 44 (I): H 8.067 8.067 8.154 -0.087 RESID 45 (D): N 123.340 123.340 123.508 -0.168 RESID 45 (D): HA 4.412 4.412 4.492 -0.080 RESID 45 (D): C 175.494 175.494 175.963 -0.469 RESID 45 (D): CA 55.467 55.467 56.633 -1.165 RESID 45 (D): CB 40.320 40.320 41.199 -0.879 RESID 45 (D): H 8.468 8.468 8.893 -0.425 RESID 46 (K): N 121.295 121.295 112.809 8.486 RESID 46 (K): HA 4.428 4.428 4.947 -0.519 RESID 46 (K): CA 56.020 56.020 54.024 1.996 RESID 46 (K): CB 34.644 34.644 35.627 -0.983 RESID 46 (K): H 7.319 7.319 7.594 -0.275 RESID 47 (R): N 124.949 124.949 120.326 4.623 RESID 47 (R): HA 5.271 5.271 4.917 0.354 RESID 47 (R): C 173.546 173.546 174.953 -1.407 RESID 47 (R): CA 55.581 55.581 55.412 0.169 RESID 47 (R): CB 32.992 32.992 30.498 2.494 RESID 47 (R): H 8.558 8.558 8.319 0.239 RESID 48 (K): N 122.812 122.812 124.026 -1.214 RESID 48 (K): HA 5.030 5.030 4.194 0.836 RESID 48 (K): C 174.301 174.301 174.478 -0.177 RESID 48 (K): CA 55.042 55.042 56.039 -0.997 RESID 48 (K): CB 34.065 34.065 34.388 -0.323 RESID 48 (K): H 7.440 7.440 7.978 -0.538 RESID 49 (Y): N 124.842 124.842 124.864 -0.022 RESID 49 (Y): HA 4.721 4.721 4.586 0.135 RESID 49 (Y): C 173.674 173.674 174.045 -0.371 RESID 49 (Y): CA 57.192 57.192 57.542 -0.350 RESID 49 (Y): CB 43.123 43.123 42.098 1.025 RESID 49 (Y): H 9.590 9.590 9.402 0.188 RESID 50 (L): N 124.138 124.138 127.382 -3.244 RESID 50 (L): HA 4.753 4.753 4.708 0.045 RESID 50 (L): C 176.050 176.050 175.602 0.448 RESID 50 (L): CA 53.158 53.158 53.366 -0.208 RESID 50 (L): CB 41.155 41.155 41.566 -0.411 RESID 50 (L): H 8.901 8.901 8.534 0.367 RESID 51 (V): N 123.181 123.181 119.586 3.595 RESID 51 (V): HA 3.948 3.948 4.603 -0.655 RESID 51 (V): CA 59.724 59.724 58.829 0.895 RESID 51 (V): CB 33.605 33.605 32.065 1.540 RESID 51 (V): H 8.513 8.513 7.839 0.674 RESID 52 (P): HA 4.305 4.305 4.327 -0.022 RESID 52 (P): C 176.607 176.607 175.975 0.632 RESID 52 (P): CA 63.950 63.950 62.058 1.892 RESID 52 (P): CB 32.163 32.163 32.462 -0.299 RESID 53 (A): N 123.771 123.771 120.103 3.668 RESID 53 (A): HA 3.720 3.720 4.138 -0.418 RESID 53 (A): C 176.409 176.409 176.981 -0.572 RESID 53 (A): CA 54.742 54.742 52.609 2.133 RESID 53 (A): CB 18.948 18.948 19.327 -0.379 RESID 53 (A): H 7.926 7.926 7.919 0.007 RESID 54 (D): N 111.152 111.152 118.027 -6.875 RESID 54 (D): HA 4.621 4.621 4.651 -0.030 RESID 54 (D): C 175.823 175.823 175.702 0.121 RESID 54 (D): CA 52.744 52.744 55.165 -2.421 RESID 54 (D): CB 39.861 39.861 41.141 -1.280 RESID 54 (D): H 8.106 8.106 8.133 -0.027 RESID 55 (L): N 121.263 121.263 120.896 0.367 RESID 55 (L): HA 4.351 4.351 4.302 0.049 RESID 55 (L): C 177.459 177.459 176.354 1.105 RESID 55 (L): CA 55.472 55.472 55.759 -0.287 RESID 55 (L): CB 43.593 43.593 43.615 -0.022 RESID 55 (L): H 7.295 7.295 7.713 -0.418 RESID 56 (T): N 114.222 114.222 115.274 -1.052 RESID 56 (T): HA 5.233 5.233 4.610 0.623 RESID 56 (T): C 176.538 176.538 175.700 0.838 RESID 56 (T): CA 60.318 60.318 60.769 -0.451 RESID 56 (T): CB 71.303 71.303 70.666 0.637 RESID 56 (T): H 8.476 8.476 8.168 0.308 RESID 57 (V): N 122.331 122.331 121.671 0.660 RESID 57 (V): HA 3.738 3.738 3.867 -0.129 RESID 57 (V): C 178.743 178.743 178.005 0.738 RESID 57 (V): CA 66.797 66.797 66.571 0.226 RESID 57 (V): CB 31.801 31.801 31.719 0.082 RESID 57 (V): H 8.806 8.806 8.344 0.462 RESID 58 (G): N 105.470 105.470 105.478 -0.008 RESID 58 (G): C 176.924 176.924 176.151 0.773 RESID 58 (G): CA 47.317 47.317 46.895 0.422 RESID 58 (G): H 9.381 9.381 7.693 1.688 RESID 59 (Q): N 121.492 121.492 120.185 1.307 RESID 59 (Q): HA 4.166 4.166 4.272 -0.106 RESID 59 (Q): C 178.605 178.605 178.394 0.211 RESID 59 (Q): CA 58.764 58.764 57.759 1.005 RESID 59 (Q): CB 29.129 29.129 28.880 0.249 RESID 59 (Q): H 8.027 8.027 7.716 0.311 RESID 60 (F): N 122.595 122.595 121.958 0.637 RESID 60 (F): HA 4.291 4.291 4.330 -0.039 RESID 60 (F): C 176.690 176.690 176.739 -0.049 RESID 60 (F): CA 61.502 61.502 59.876 1.626 RESID 60 (F): CB 39.155 39.155 39.195 -0.040 RESID 60 (F): H 8.522 8.522 8.178 0.344 RESID 61 (V): N 118.720 118.720 119.247 -0.527 RESID 61 (V): HA 3.070 3.070 3.128 -0.058 RESID 61 (V): C 176.872 176.872 177.117 -0.245 RESID 61 (V): CA 67.040 67.040 66.532 0.508 RESID 61 (V): CB 31.119 31.119 31.349 -0.230 RESID 61 (V): H 8.705 8.705 8.269 0.436 RESID 62 (Y): N 118.462 118.462 119.676 -1.214 RESID 62 (Y): HA 3.987 3.987 4.067 -0.080 RESID 62 (Y): C 177.325 177.325 176.383 0.942 RESID 62 (Y): CA 61.685 61.685 60.884 0.801 RESID 62 (Y): CB 37.906 37.906 37.884 0.022 RESID 62 (Y): H 7.373 7.373 7.730 -0.357 RESID 63 (V): N 119.137 119.137 117.512 1.625 RESID 63 (V): HA 3.342 3.342 3.122 0.220 RESID 63 (V): C 178.326 178.326 177.856 0.470 RESID 63 (V): CA 66.615 66.615 65.430 1.185 RESID 63 (V): CB 31.157 31.157 31.231 -0.074 RESID 63 (V): H 7.376 7.376 7.531 -0.155 RESID 64 (I): N 118.858 118.858 118.768 0.090 RESID 64 (I): HA 3.279 3.279 3.709 -0.430 RESID 64 (I): C 177.653 177.653 178.399 -0.746 RESID 64 (I): CA 63.682 63.682 61.662 2.020 RESID 64 (I): CB 36.150 36.150 35.816 0.334 RESID 64 (I): H 7.366 7.366 6.677 0.689 RESID 65 (R): N 118.729 118.729 118.550 0.179 RESID 65 (R): HA 3.397 3.397 4.005 -0.608 RESID 65 (R): C 178.284 178.284 177.389 0.895 RESID 65 (R): CA 60.078 60.078 57.859 2.219 RESID 65 (R): CB 30.022 30.022 29.805 0.217 RESID 65 (R): H 8.463 8.463 8.214 0.249 RESID 66 (K): N 116.643 116.643 118.410 -1.767 RESID 66 (K): HA 3.951 3.951 4.150 -0.199 RESID 66 (K): C 178.989 178.989 178.508 0.481 RESID 66 (K): CA 58.347 58.347 58.228 0.119 RESID 66 (K): CB 31.938 31.938 32.368 -0.430 RESID 66 (K): H 7.536 7.536 7.450 0.086 RESID 67 (R): N 119.051 119.051 118.146 0.905 RESID 67 (R): HA 4.104 4.104 4.099 0.005 RESID 67 (R): C 178.122 178.122 178.130 -0.008 RESID 67 (R): CA 58.182 58.182 58.399 -0.217 RESID 67 (R): CB 30.273 30.273 30.776 -0.503 RESID 67 (R): H 7.783 7.783 7.631 0.152 RESID 68 (I): N 112.456 112.456 111.078 1.378 RESID 68 (I): HA 4.223 4.223 4.387 -0.164 RESID 68 (I): C 174.568 174.568 175.222 -0.654 RESID 68 (I): CA 61.502 61.502 60.084 1.418 RESID 68 (I): CB 38.643 38.643 38.502 0.141 RESID 68 (I): H 7.675 7.675 7.278 0.397 RESID 69 (M): N 118.509 118.509 113.793 4.716 RESID 69 (M): HA 3.982 3.982 4.132 -0.150 RESID 69 (M): C 175.482 175.482 175.035 0.447 RESID 69 (M): CA 55.811 55.811 56.075 -0.264 RESID 69 (M): CB 29.392 29.392 30.359 -0.967 RESID 69 (M): H 7.805 7.805 7.089 0.716 RESID 70 (L): N 121.952 121.952 120.892 1.060 RESID 70 (L): HA 4.603 4.603 4.300 0.303 RESID 70 (L): CA 52.560 52.560 54.166 -1.606 RESID 70 (L): CB 44.045 44.045 41.793 2.252 RESID 70 (L): H 7.493 7.493 7.478 0.015 RESID 71 (P): HA 4.678 4.678 4.813 -0.135 RESID 71 (P): CA 62.124 62.124 61.103 1.020 RESID 71 (P): CB 31.307 31.307 31.037 0.270 RESID 72 (P): HA 4.123 4.123 4.380 -0.257 RESID 72 (P): C 177.052 177.052 176.680 0.372 RESID 72 (P): CA 64.924 64.924 64.296 0.628 RESID 72 (P): CB 32.049 32.049 32.028 0.021 RESID 73 (E): N 115.091 115.091 116.207 -1.116 RESID 73 (E): HA 4.181 4.181 4.312 -0.131 RESID 73 (E): C 176.459 176.459 176.608 -0.149 RESID 73 (E): CA 57.774 57.774 56.456 1.318 RESID 73 (E): CB 28.321 28.321 28.982 -0.661 RESID 73 (E): H 9.065 9.065 8.629 0.436 RESID 74 (K): N 121.755 121.755 119.434 2.321 RESID 74 (K): HA 4.520 4.520 4.564 -0.044 RESID 74 (K): C 174.789 174.789 174.528 0.261 RESID 74 (K): CA 54.789 54.789 54.919 -0.130 RESID 74 (K): CB 32.882 32.882 35.719 -2.837 RESID 74 (K): H 7.797 7.797 7.420 0.378 RESID 75 (A): N 127.848 127.848 121.253 6.595 RESID 75 (A): HA 4.072 4.072 4.615 -0.543 RESID 75 (A): C 175.710 175.710 174.928 0.782 RESID 75 (A): CA 52.226 52.226 51.334 0.893 RESID 75 (A): CB 20.956 20.956 21.945 -0.989 RESID 75 (A): H 8.410 8.410 8.376 0.034 RESID 76 (I): N 114.298 114.298 121.120 -6.822 RESID 76 (I): HA 4.593 4.593 5.180 -0.587 RESID 76 (I): C 172.379 172.379 173.783 -1.404 RESID 76 (I): CA 59.699 59.699 60.657 -0.958 RESID 76 (I): CB 41.218 41.218 41.124 0.094 RESID 76 (I): H 7.193 7.193 7.924 -0.731 RESID 77 (F): N 124.094 124.094 126.537 -2.443 RESID 77 (F): HA 4.556 4.556 4.807 -0.251 RESID 77 (F): C 174.359 174.359 174.525 -0.166 RESID 77 (F): CA 56.596 56.596 56.231 0.365 RESID 77 (F): CB 42.370 42.370 42.346 0.024 RESID 77 (F): H 8.931 8.931 9.032 -0.101 RESID 78 (I): N 117.724 117.724 122.740 -5.016 RESID 78 (I): HA 5.233 5.233 4.242 0.991 RESID 78 (I): C 173.334 173.334 174.461 -1.127 RESID 78 (I): CA 58.130 58.130 60.513 -2.383 RESID 78 (I): CB 39.360 39.360 37.018 2.342 RESID 78 (I): H 8.025 8.025 8.861 -0.836 RESID 79 (F): N 121.084 121.084 128.141 -7.057 RESID 79 (F): HA 5.365 5.365 5.005 0.360 RESID 79 (F): C 176.270 176.270 174.727 1.543 RESID 79 (F): CA 55.948 55.948 56.727 -0.779 RESID 79 (F): CB 42.763 42.763 40.876 1.887 RESID 79 (F): H 9.210 9.210 9.134 0.076 RESID 80 (V): N 117.974 117.974 124.037 -6.063 RESID 80 (V): HA 4.520 4.520 4.554 -0.034 RESID 80 (V): C 175.699 175.699 174.740 0.959 RESID 80 (V): CA 60.484 60.484 61.038 -0.554 RESID 80 (V): CB 34.263 34.263 33.109 1.154 RESID 80 (V): H 8.832 8.832 9.118 -0.286 RESID 81 (N): N 127.615 127.615 126.685 0.930 RESID 81 (N): HA 4.339 4.339 4.475 -0.136 RESID 81 (N): C 174.036 174.036 174.234 -0.198 RESID 81 (N): CA 55.231 55.231 54.005 1.226 RESID 81 (N): CB 37.408 37.408 36.785 0.623 RESID 81 (N): H 9.689 9.689 9.288 0.401 RESID 82 (D): N 112.699 112.699 110.735 1.964 RESID 82 (D): HA 4.135 4.135 4.212 -0.077 RESID 82 (D): C 174.560 174.560 174.712 -0.152 RESID 82 (D): CA 55.638 55.638 55.894 -0.256 RESID 82 (D): CB 39.564 39.564 39.719 -0.155 RESID 82 (D): H 8.772 8.772 8.468 0.304 RESID 83 (T): N 112.567 112.567 114.040 -1.473 RESID 83 (T): HA 4.715 4.715 4.625 0.090 RESID 83 (T): C 172.200 172.200 172.967 -0.767 RESID 83 (T): CA 60.868 60.868 61.318 -0.450 RESID 83 (T): CB 72.206 72.206 71.043 1.163 RESID 83 (T): H 8.080 8.080 7.268 0.812 RESID 84 (L): N 125.810 125.810 129.154 -3.344 RESID 84 (L): HA 5.127 5.127 5.068 0.059 RESID 84 (L): CA 51.927 51.927 51.797 0.130 RESID 84 (L): CB 42.779 42.779 43.217 -0.438 RESID 84 (L): H 8.520 8.520 8.588 -0.068 RESID 85 (P): HA 4.835 4.835 4.773 0.062 RESID 85 (P): CA 60.910 60.910 61.139 -0.229 RESID 85 (P): CB 30.852 30.852 31.161 -0.309 RESID 86 (P): HA 4.577 4.577 4.566 0.011 RESID 86 (P): C 177.830 177.830 177.234 0.596 RESID 86 (P): CA 62.424 62.424 62.337 0.087 RESID 86 (P): CB 31.910 31.910 32.188 -0.278 RESID 87 (T): N 114.642 114.642 110.438 4.204 RESID 87 (T): HA 3.802 3.802 4.240 -0.438 RESID 87 (T): C 175.702 175.702 175.994 -0.292 RESID 87 (T): CA 65.079 65.079 64.722 0.357 RESID 87 (T): CB 68.818 68.818 68.532 0.286 RESID 87 (T): H 8.291 8.291 8.155 0.136 RESID 88 (A): N 119.706 119.706 123.221 -3.515 RESID 88 (A): HA 4.420 4.420 4.271 0.149 RESID 88 (A): C 177.690 177.690 177.901 -0.211 RESID 88 (A): CA 52.118 52.118 52.564 -0.446 RESID 88 (A): CB 19.334 19.334 17.660 1.674 RESID 88 (A): H 8.031 8.031 8.193 -0.162 RESID 89 (A): N 120.388 120.388 123.141 -2.753 RESID 89 (A): HA 4.179 4.179 4.272 -0.093 RESID 89 (A): C 176.520 176.520 176.331 0.189 RESID 89 (A): CA 52.454 52.454 51.002 1.452 RESID 89 (A): CB 19.301 19.301 17.109 2.192 RESID 89 (A): H 7.465 7.465 7.316 0.149 RESID 90 (L): N 119.307 119.307 121.188 -1.881 RESID 90 (L): HA 4.490 4.490 3.884 0.606 RESID 90 (L): C 179.555 179.555 178.344 1.211 RESID 90 (L): CA 54.578 54.578 55.963 -1.385 RESID 90 (L): CB 42.689 42.689 41.387 1.302 RESID 90 (L): H 8.458 8.458 8.520 -0.062 RESID 91 (M): N 121.586 121.586 122.719 -1.133 RESID 91 (M): HA 4.231 4.231 3.913 0.318 RESID 91 (M): C 178.860 178.860 178.561 0.299 RESID 91 (M): CA 56.938 56.938 58.239 -1.301 RESID 91 (M): CB 29.372 29.372 30.741 -1.369 RESID 91 (M): H 9.203 9.203 8.629 0.574 RESID 92 (S): N 112.826 112.826 115.309 -2.483 RESID 92 (S): HA 3.978 3.978 4.082 -0.104 RESID 92 (S): C 176.318 176.318 176.378 -0.060 RESID 92 (S): CA 60.871 60.871 61.249 -0.378 RESID 92 (S): CB 61.575 61.575 62.844 -1.269 RESID 92 (S): H 8.717 8.717 8.418 0.299 RESID 93 (A): N 126.735 126.735 123.224 3.511 RESID 93 (A): HA 4.357 4.357 4.186 0.171 RESID 93 (A): C 180.789 180.789 178.663 2.126 RESID 93 (A): CA 54.841 54.841 54.159 0.682 RESID 93 (A): CB 18.603 18.603 18.546 0.057 RESID 93 (A): H 7.058 7.058 8.184 -1.126 RESID 94 (I): N 118.720 118.720 118.728 -0.008 RESID 94 (I): HA 4.063 4.063 4.050 0.013 RESID 94 (I): C 178.326 178.326 177.142 1.184 RESID 94 (I): CA 62.755 62.755 63.429 -0.674 RESID 94 (I): CB 36.410 36.410 38.315 -1.905 RESID 94 (I): H 7.872 7.872 7.629 0.243 RESID 95 (Y): N 120.697 120.697 119.692 1.005 RESID 95 (Y): HA 4.007 4.007 4.188 -0.181 RESID 95 (Y): C 176.022 176.022 176.130 -0.108 RESID 95 (Y): CA 62.187 62.187 60.326 1.861 RESID 95 (Y): CB 39.093 39.093 38.483 0.610 RESID 95 (Y): H 8.841 8.841 8.613 0.228 RESID 96 (Q): N 114.982 114.982 117.183 -2.201 RESID 96 (Q): HA 3.778 3.778 4.338 -0.560 RESID 96 (Q): C 177.250 177.250 176.511 0.739 RESID 96 (Q): CA 58.719 58.719 56.641 2.078 RESID 96 (Q): CB 28.286 28.286 29.415 -1.129 RESID 96 (Q): H 7.757 7.757 7.859 -0.102 RESID 97 (E): N 114.340 114.340 118.502 -4.162 RESID 97 (E): HA 4.099 4.099 4.258 -0.159 RESID 97 (E): C 178.140 178.140 177.245 0.895 RESID 97 (E): CA 57.886 57.886 56.810 1.075 RESID 97 (E): CB 31.589 31.589 31.201 0.388 RESID 97 (E): H 7.117 7.117 7.838 -0.721 RESID 98 (H): N 113.377 113.377 118.261 -4.884 RESID 98 (H): HA 4.829 4.829 4.794 0.035 RESID 98 (H): C 175.856 175.856 174.224 1.632 RESID 98 (H): CA 56.738 56.738 54.791 1.946 RESID 98 (H): CB 32.930 32.930 29.848 3.082 RESID 98 (H): H 8.247 8.247 8.281 -0.034 RESID 99 (K): N 120.905 120.905 118.868 2.037 RESID 99 (K): HA 3.994 3.994 3.889 0.105 RESID 99 (K): C 174.832 174.832 175.729 -0.897 RESID 99 (K): CA 57.693 57.693 56.506 1.187 RESID 99 (K): CB 31.703 31.703 32.495 -0.792 RESID 99 (K): H 8.065 8.065 7.578 0.487 RESID 100 (D): N 124.188 124.188 120.480 3.708 RESID 100 (D): HA 4.765 4.765 4.885 -0.120 RESID 100 (D): C 177.692 177.692 176.323 1.369 RESID 100 (D): CA 54.030 54.030 52.046 1.984 RESID 100 (D): CB 43.429 43.429 43.641 -0.212 RESID 100 (D): H 9.027 9.027 7.903 1.124 RESID 101 (K): N 125.898 125.898 119.768 6.130 RESID 101 (K): HA 4.239 4.239 4.012 0.227 RESID 101 (K): C 178.053 178.053 177.698 0.355 RESID 101 (K): CA 59.482 59.482 59.433 0.049 RESID 101 (K): CB 32.821 32.821 32.726 0.095 RESID 101 (K): H 8.678 8.678 8.731 -0.053 RESID 102 (D): N 119.326 119.326 116.658 2.668 RESID 102 (D): HA 4.127 4.127 4.349 -0.222 RESID 102 (D): C 176.833 176.833 177.562 -0.729 RESID 102 (D): CA 54.666 54.666 55.848 -1.182 RESID 102 (D): CB 39.848 39.848 40.499 -0.651 RESID 102 (D): H 10.276 10.276 8.742 1.534 RESID 103 (G): N 106.059 106.059 105.507 0.552 RESID 103 (G): C 174.655 174.655 174.919 -0.264 RESID 103 (G): CA 45.319 45.319 44.943 0.376 RESID 103 (G): H 8.173 8.173 7.580 0.593 RESID 104 (F): N 121.781 121.781 121.559 0.222 RESID 104 (F): HA 4.682 4.682 4.479 0.203 RESID 104 (F): C 174.830 174.830 176.375 -1.545 RESID 104 (F): CA 59.377 59.377 60.056 -0.679 RESID 104 (F): CB 39.938 39.938 39.589 0.349 RESID 104 (F): H 9.600 9.600 8.338 1.262 RESID 105 (L): N 119.929 119.929 122.510 -2.581 RESID 105 (L): HA 4.897 4.897 4.440 0.457 RESID 105 (L): C 173.947 173.947 176.199 -2.252 RESID 105 (L): CA 53.463 53.463 54.004 -0.541 RESID 105 (L): CB 45.066 45.066 43.740 1.326 RESID 105 (L): H 8.376 8.376 8.809 -0.433 RESID 106 (Y): N 127.637 127.637 119.864 7.773 RESID 106 (Y): HA 4.992 4.992 5.181 -0.189 RESID 106 (Y): C 176.099 176.099 175.163 0.936 RESID 106 (Y): CA 58.893 58.893 57.432 1.461 RESID 106 (Y): CB 38.140 38.140 40.223 -2.083 RESID 106 (Y): H 9.124 9.124 8.398 0.726 RESID 107 (V): N 121.630 121.630 119.377 2.253 RESID 107 (V): HA 5.135 5.135 5.077 0.058 RESID 107 (V): C 175.722 175.722 174.547 1.175 RESID 107 (V): CA 59.587 59.587 59.113 0.474 RESID 107 (V): CB 34.787 34.787 35.353 -0.567 RESID 107 (V): H 9.560 9.560 9.034 0.526 RESID 108 (T): N 119.845 119.845 115.077 4.768 RESID 108 (T): HA 6.155 6.155 5.248 0.907 RESID 108 (T): C 174.158 174.158 173.757 0.401 RESID 108 (T): CA 59.869 59.869 62.238 -2.369 RESID 108 (T): CB 72.268 72.268 70.668 1.599 RESID 108 (T): H 9.061 9.061 8.224 0.837 RESID 109 (Y): N 119.706 119.706 126.596 -6.890 RESID 109 (Y): HA 6.332 6.332 5.805 0.527 RESID 109 (Y): C 173.366 173.366 174.145 -0.779 RESID 109 (Y): CA 54.655 54.655 55.005 -0.350 RESID 109 (Y): CB 42.250 42.250 39.381 2.869 RESID 109 (Y): H 8.461 8.461 9.397 -0.936 RESID 110 (S): N 112.907 112.907 119.436 -6.529 RESID 110 (S): HA 4.745 4.745 4.862 -0.117 RESID 110 (S): C 173.692 173.692 174.749 -1.057 RESID 110 (S): CA 56.044 56.044 55.776 0.268 RESID 110 (S): CB 66.177 66.177 66.835 -0.658 RESID 110 (S): H 9.089 9.089 8.469 0.620 RESID 111 (G): N 111.054 111.054 107.021 4.033 RESID 111 (G): C 173.331 173.331 173.998 -0.667 RESID 111 (G): CA 45.341 45.341 45.213 0.128 RESID 111 (G): H 8.443 8.443 8.973 -0.530 RESID 112 (E): N 118.801 118.801 118.344 0.457 RESID 112 (E): HA 4.660 4.660 4.616 0.044 RESID 112 (E): C 174.538 174.538 174.554 -0.016 RESID 112 (E): CA 55.642 55.642 54.974 0.668 RESID 112 (E): CB 32.930 32.930 31.997 0.933 RESID 112 (E): H 8.413 8.413 7.578 0.835 RESID 113 (N): N 118.152 118.152 118.092 0.060 RESID 113 (N): HA 4.187 4.187 4.272 -0.085 RESID 113 (N): C 175.011 175.011 174.706 0.305 RESID 113 (N): CA 51.910 51.910 52.722 -0.812 RESID 113 (N): CB 36.865 36.865 38.206 -1.341 RESID 113 (N): H 8.207 8.207 8.800 -0.593 RESID 114 (T): N 112.887 112.887 115.513 -2.626 RESID 114 (T): HA 4.190 4.190 4.535 -0.345 RESID 114 (T): C 173.575 173.575 173.485 0.090 RESID 114 (T): CA 61.149 61.149 61.426 -0.277 RESID 114 (T): CB 69.859 69.859 69.493 0.366 RESID 114 (T): H 7.411 7.411 7.739 -0.328 RESID 115 (F): N 121.474 121.474 116.671 4.803 RESID 115 (F): HA 4.451 4.451 4.507 -0.056 RESID 115 (F): C 175.078 175.078 174.230 0.848 RESID 115 (F): CA 57.681 57.681 55.967 1.714 RESID 115 (F): CB 39.569 39.569 38.818 0.751 RESID 115 (F): H 8.021 8.021 7.602 0.419 N HA C CA CB H RESID 2 (K): 4.860 -0.164 0.643 0.157 -0.803 0.140 RESID 3 (S): 1.942 0.067 0.898 -0.637 -0.384 0.710 RESID 4 (T): 12.690 -0.036 -1.103 -0.264 0.686 1.462 RESID 5 (F): 0.157 -0.105 1.941 2.749 1.598 0.079 RESID 6 (K): -2.097 -0.220 1.519 3.030 0.790 0.268 RESID 7 (S): -2.589 -0.153 0.475 1.123 0.546 -0.280 RESID 8 (E): 1.849 -0.269 1.107 1.058 1.076 0.327 RESID 9 (Y): 2.989 0.235 ----- 0.394 3.130 0.364 RESID 10 (P): ----- 0.031 0.317 0.051 0.195 ----- RESID 11 (F): 5.764 -0.534 -0.444 2.659 0.523 0.724 RESID 12 (E): -2.224 -0.247 1.394 2.063 -0.147 0.803 RESID 13 (K): -2.667 0.171 0.723 -0.858 0.302 -0.399 RESID 14 (R): 1.991 0.226 -1.472 2.940 3.733 -0.078 RESID 15 (K): -0.309 0.024 0.438 -1.163 0.805 1.134 RESID 16 (A): -2.855 -0.037 1.368 0.296 -0.353 0.094 RESID 17 (E): 0.776 0.537 -0.265 -0.602 -0.897 -0.718 RESID 18 (S): 3.719 -0.795 1.520 1.125 -3.219 0.523 RESID 19 (E): 3.558 -0.265 1.436 1.050 -0.675 -0.178 RESID 20 (R): 4.719 -0.340 1.422 1.668 -0.585 0.477 RESID 21 (I): -1.388 -0.169 -0.530 0.540 0.372 -0.398 RESID 22 (A): 0.923 -0.014 1.371 0.286 -0.454 -0.141 RESID 23 (D): -2.579 -0.150 -0.616 1.496 0.471 -0.469 RESID 24 (R): -1.806 0.056 0.240 -1.051 0.568 0.127 RESID 25 (F): 1.415 0.084 ----- 0.006 -0.490 0.807 RESID 26 (P): ----- 0.132 1.131 -0.097 0.115 ----- RESID 27 (N): 1.563 -0.044 0.581 1.319 0.269 0.087 RESID 28 (R): -2.954 0.217 -0.156 -1.603 -0.438 0.096 RESID 29 (I): 1.562 0.197 ----- -1.842 -1.163 0.656 RESID 30 (P): ----- 0.409 -1.197 -0.376 0.041 ----- RESID 31 (V): 3.579 0.402 0.782 1.240 -0.256 0.110 RESID 32 (I): 0.859 0.334 -0.034 -1.500 -1.391 0.245 RESID 33 (C): 0.925 0.895 -0.185 -1.571 -0.275 0.349 RESID 34 (E): -2.670 0.183 0.036 -0.033 1.679 0.093 RESID 35 (K): 1.020 -1.089 1.561 2.834 -0.534 0.432 RESID 36 (A): 0.127 -0.155 0.619 0.432 -0.980 0.838 RESID 37 (E): 1.618 0.025 0.230 0.584 0.825 -0.073 RESID 38 (K): -4.222 0.173 -1.292 -1.325 -0.361 0.388 RESID 39 (S): -1.059 0.243 0.788 -0.401 1.372 -0.751 RESID 40 (D): 7.438 -0.100 -1.295 -0.461 -1.359 0.414 RESID 41 (I): 3.174 0.166 ----- 0.270 2.157 -0.332 RESID 42 (P): ----- -0.146 -0.267 1.197 0.681 ----- RESID 43 (E): -2.811 0.095 -1.263 -0.560 0.641 -0.079 RESID 44 (I): 0.556 0.152 -1.589 0.340 0.731 -0.087 RESID 45 (D): -0.168 -0.080 -0.469 -1.165 -0.879 -0.425 RESID 46 (K): 8.486 -0.519 ----- 1.996 -0.983 -0.275 RESID 47 (R): 4.623 0.354 -1.407 0.169 2.494 0.239 RESID 48 (K): -1.214 0.836 -0.177 -0.997 -0.323 -0.538 RESID 49 (Y): -0.022 0.135 -0.371 -0.350 1.025 0.188 RESID 50 (L): -3.244 0.045 0.448 -0.208 -0.411 0.367 RESID 51 (V): 3.595 -0.655 ----- 0.895 1.540 0.674 RESID 52 (P): ----- -0.022 0.632 1.892 -0.299 ----- RESID 53 (A): 3.668 -0.418 -0.572 2.133 -0.379 0.007 RESID 54 (D): -6.875 -0.030 0.121 -2.421 -1.280 -0.027 RESID 55 (L): 0.367 0.049 1.105 -0.287 -0.022 -0.418 RESID 56 (T): -1.052 0.623 0.838 -0.451 0.637 0.308 RESID 57 (V): 0.660 -0.129 0.738 0.226 0.082 0.462 RESID 58 (G): -0.008 ----- 0.773 0.422 ----- 1.688 RESID 59 (Q): 1.307 -0.106 0.211 1.005 0.249 0.311 RESID 60 (F): 0.637 -0.039 -0.049 1.626 -0.040 0.344 RESID 61 (V): -0.527 -0.058 -0.245 0.508 -0.230 0.436 RESID 62 (Y): -1.214 -0.080 0.942 0.801 0.022 -0.357 RESID 63 (V): 1.625 0.220 0.470 1.185 -0.074 -0.155 RESID 64 (I): 0.090 -0.430 -0.746 2.020 0.334 0.689 RESID 65 (R): 0.179 -0.608 0.895 2.219 0.217 0.249 RESID 66 (K): -1.767 -0.199 0.481 0.119 -0.430 0.086 RESID 67 (R): 0.905 0.005 -0.008 -0.217 -0.503 0.152 RESID 68 (I): 1.378 -0.164 -0.654 1.418 0.141 0.397 RESID 69 (M): 4.716 -0.150 0.447 -0.264 -0.967 0.716 RESID 70 (L): 1.060 0.303 ----- -1.606 2.252 0.015 RESID 71 (P): ----- -0.135 ----- 1.020 0.270 ----- RESID 72 (P): ----- -0.257 0.372 0.628 0.021 ----- RESID 73 (E): -1.116 -0.131 -0.149 1.318 -0.661 0.436 RESID 74 (K): 2.321 -0.044 0.261 -0.130 -2.837 0.378 RESID 75 (A): 6.595 -0.543 0.782 0.893 -0.989 0.034 RESID 76 (I): -6.822 -0.587 -1.404 -0.958 0.094 -0.731 RESID 77 (F): -2.443 -0.251 -0.166 0.365 0.024 -0.101 RESID 78 (I): -5.016 0.991 -1.127 -2.383 2.342 -0.836 RESID 79 (F): -7.057 0.360 1.543 -0.779 1.887 0.076 RESID 80 (V): -6.063 -0.034 0.959 -0.554 1.154 -0.286 RESID 81 (N): 0.930 -0.136 -0.198 1.226 0.623 0.401 RESID 82 (D): 1.964 -0.077 -0.152 -0.256 -0.155 0.304 RESID 83 (T): -1.473 0.090 -0.767 -0.450 1.163 0.812 RESID 84 (L): -3.344 0.059 ----- 0.130 -0.438 -0.068 RESID 85 (P): ----- 0.062 ----- -0.229 -0.309 ----- RESID 86 (P): ----- 0.011 0.596 0.087 -0.278 ----- RESID 87 (T): 4.204 -0.438 -0.292 0.357 0.286 0.136 RESID 88 (A): -3.515 0.149 -0.211 -0.446 1.674 -0.162 RESID 89 (A): -2.753 -0.093 0.189 1.452 2.192 0.149 RESID 90 (L): -1.881 0.606 1.211 -1.385 1.302 -0.062 RESID 91 (M): -1.133 0.318 0.299 -1.301 -1.369 0.574 RESID 92 (S): -2.483 -0.104 -0.060 -0.378 -1.269 0.299 RESID 93 (A): 3.511 0.171 2.126 0.682 0.057 -1.126 RESID 94 (I): -0.008 0.013 1.184 -0.674 -1.905 0.243 RESID 95 (Y): 1.005 -0.181 -0.108 1.861 0.610 0.228 RESID 96 (Q): -2.201 -0.560 0.739 2.078 -1.129 -0.102 RESID 97 (E): -4.162 -0.159 0.895 1.075 0.388 -0.721 RESID 98 (H): -4.884 0.035 1.632 1.946 3.082 -0.034 RESID 99 (K): 2.037 0.105 -0.897 1.187 -0.792 0.487 RESID 100 (D): 3.708 -0.120 1.369 1.984 -0.212 1.124 RESID 101 (K): 6.130 0.227 0.355 0.049 0.095 -0.053 RESID 102 (D): 2.668 -0.222 -0.729 -1.182 -0.651 1.534 RESID 103 (G): 0.552 ----- -0.264 0.376 ----- 0.593 RESID 104 (F): 0.222 0.203 -1.545 -0.679 0.349 1.262 RESID 105 (L): -2.581 0.457 -2.252 -0.541 1.326 -0.433 RESID 106 (Y): 7.773 -0.189 0.936 1.461 -2.083 0.726 RESID 107 (V): 2.253 0.058 1.175 0.474 -0.567 0.526 RESID 108 (T): 4.768 0.907 0.401 -2.369 1.599 0.837 RESID 109 (Y): -6.890 0.527 -0.779 -0.350 2.869 -0.936 RESID 110 (S): -6.529 -0.117 -1.057 0.268 -0.658 0.620 RESID 111 (G): 4.033 ----- -0.667 0.128 ----- -0.530 RESID 112 (E): 0.457 0.044 -0.016 0.668 0.933 0.835 RESID 113 (N): 0.060 -0.085 0.305 -0.812 -1.341 -0.593 RESID 114 (T): -2.626 -0.345 0.090 -0.277 0.366 -0.328 RESID 115 (F): 4.803 -0.056 0.848 1.714 0.751 0.419 DATA CS_STAT_INFO N RMS: 3.542 ppm Count: 106 Average Difference: -0.410 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 118 Average Difference: -0.005 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 105 Average Difference: -0.189 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 115 Average Difference: -0.309 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 112 Average Difference: -0.151 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 106 Average Difference: -0.182 +/- 0.523 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 119.582 2.828 RESID 1 (M): HA 4.455 4.455 5.006 -0.551 RESID 1 (M): C 175.655 175.655 174.789 0.866 RESID 1 (M): CA 55.438 55.438 54.327 1.111 RESID 1 (M): CB 33.126 33.126 36.214 -3.088 RESID 1 (M): H 8.425 8.425 8.508 -0.083 RESID 2 (K): N 123.656 123.656 119.373 4.283 RESID 2 (K): HA 4.326 4.326 4.587 -0.261 RESID 2 (K): C 176.266 176.266 175.838 0.428 RESID 2 (K): CA 56.348 56.348 56.218 0.130 RESID 2 (K): CB 33.219 33.219 34.215 -0.996 RESID 2 (K): H 8.512 8.512 8.402 0.110 RESID 3 (S): N 118.350 118.350 116.277 2.073 RESID 3 (S): HA 4.631 4.631 4.562 0.069 RESID 3 (S): C 175.421 175.421 174.230 1.191 RESID 3 (S): CA 57.629 57.629 57.736 -0.107 RESID 3 (S): CB 64.079 64.079 64.448 -0.369 RESID 3 (S): H 8.426 8.426 8.012 0.414 RESID 4 (T): N 127.775 127.775 113.460 14.315 RESID 4 (T): HA 4.482 4.482 4.360 0.122 RESID 4 (T): C 174.680 174.680 175.219 -0.539 RESID 4 (T): CA 62.001 62.001 63.059 -1.058 RESID 4 (T): CB 70.137 70.137 69.644 0.493 RESID 4 (T): H 9.971 9.971 8.326 1.645 RESID 5 (F): N 123.021 123.021 120.911 2.110 RESID 5 (F): HA 4.125 4.125 4.157 -0.032 RESID 5 (F): C 177.064 177.064 174.888 2.176 RESID 5 (F): CA 63.041 63.041 59.721 3.320 RESID 5 (F): CB 40.828 40.828 38.941 1.887 RESID 5 (F): H 8.863 8.863 8.476 0.387 RESID 6 (K): N 114.006 114.006 115.882 -1.876 RESID 6 (K): HA 3.916 3.916 4.148 -0.232 RESID 6 (K): C 177.535 177.535 176.945 0.590 RESID 6 (K): CA 60.026 60.026 57.542 2.484 RESID 6 (K): CB 33.611 33.611 32.712 0.899 RESID 6 (K): H 8.661 8.661 8.406 0.255 RESID 7 (S): N 111.149 111.149 113.613 -2.464 RESID 7 (S): HA 4.275 4.275 4.401 -0.126 RESID 7 (S): C 175.689 175.689 175.302 0.387 RESID 7 (S): CA 60.007 60.007 59.126 0.881 RESID 7 (S): CB 63.759 63.759 63.121 0.638 RESID 7 (S): H 7.552 7.552 7.457 0.095 RESID 8 (E): N 122.296 122.296 118.865 3.431 RESID 8 (E): HA 3.818 3.818 4.141 -0.323 RESID 8 (E): C 176.068 176.068 175.357 0.711 RESID 8 (E): CA 58.137 58.137 56.696 1.441 RESID 8 (E): CB 30.965 30.965 29.842 1.123 RESID 8 (E): H 7.924 7.924 7.406 0.518 RESID 9 (Y): N 115.131 115.131 113.449 1.682 RESID 9 (Y): HA 5.066 5.066 4.760 0.306 RESID 9 (Y): CA 53.958 53.958 54.026 -0.068 RESID 9 (Y): CB 41.055 41.055 37.380 3.675 RESID 9 (Y): H 7.052 7.052 6.887 0.165 RESID 10 (P): HA 4.708 4.708 4.796 -0.088 RESID 10 (P): C 177.384 177.384 177.280 0.104 RESID 10 (P): CA 62.279 62.279 62.255 0.024 RESID 10 (P): CB 33.087 33.087 32.863 0.224 RESID 11 (F): N 125.307 125.307 121.745 3.562 RESID 11 (F): HA 3.883 3.883 4.281 -0.398 RESID 11 (F): C 176.157 176.157 176.919 -0.762 RESID 11 (F): CA 63.156 63.156 62.078 1.078 RESID 11 (F): CB 39.935 39.935 39.284 0.651 RESID 11 (F): H 9.385 9.385 8.803 0.582 RESID 12 (E): N 115.356 115.356 117.323 -1.967 RESID 12 (E): HA 3.857 3.857 4.055 -0.198 RESID 12 (E): C 179.598 179.598 178.604 0.994 RESID 12 (E): CA 60.317 60.317 59.362 0.955 RESID 12 (E): CB 28.642 28.642 28.877 -0.235 RESID 12 (E): H 9.800 9.800 9.223 0.577 RESID 13 (K): N 118.194 118.194 120.058 -1.864 RESID 13 (K): HA 4.246 4.246 4.193 0.053 RESID 13 (K): C 178.804 178.804 178.284 0.520 RESID 13 (K): CA 58.143 58.143 57.995 0.149 RESID 13 (K): CB 32.770 32.770 32.549 0.221 RESID 13 (K): H 7.160 7.160 7.593 -0.433 RESID 14 (R): N 120.949 120.949 119.990 0.959 RESID 14 (R): HA 3.892 3.892 3.708 0.184 RESID 14 (R): C 176.858 176.858 178.175 -1.317 RESID 14 (R): CA 61.520 61.520 58.678 2.842 RESID 14 (R): CB 32.840 32.840 30.098 2.743 RESID 14 (R): H 7.686 7.686 8.366 -0.680 RESID 15 (K): N 119.224 119.224 118.103 1.121 RESID 15 (K): HA 4.449 4.449 4.458 -0.009 RESID 15 (K): C 177.796 177.796 177.967 -0.171 RESID 15 (K): CA 57.366 57.366 58.807 -1.441 RESID 15 (K): CB 32.529 32.529 31.687 0.842 RESID 15 (K): H 8.667 8.667 8.279 0.388 RESID 16 (A): N 117.777 117.777 120.991 -3.214 RESID 16 (A): HA 4.164 4.164 4.226 -0.062 RESID 16 (A): C 180.641 180.641 179.466 1.175 RESID 16 (A): CA 54.627 54.627 54.306 0.321 RESID 16 (A): CB 18.114 18.114 18.036 0.078 RESID 16 (A): H 7.305 7.305 7.606 -0.301 RESID 17 (E): N 119.934 119.934 119.623 0.311 RESID 17 (E): HA 4.695 4.695 4.100 0.595 RESID 17 (E): C 178.339 178.339 178.511 -0.172 RESID 17 (E): CA 58.173 58.173 59.063 -0.890 RESID 17 (E): CB 28.765 28.765 29.380 -0.615 RESID 17 (E): H 7.849 7.849 7.862 -0.013 RESID 18 (S): N 117.685 117.685 114.222 3.463 RESID 18 (S): HA 3.542 3.542 4.041 -0.499 RESID 18 (S): C 178.206 178.206 176.553 1.653 RESID 18 (S): CA 62.108 62.108 60.560 1.548 RESID 18 (S): CB 59.839 59.839 62.298 -2.459 RESID 18 (S): H 8.785 8.785 8.552 0.233 RESID 19 (E): N 124.346 124.346 122.715 1.631 RESID 19 (E): HA 3.988 3.988 4.067 -0.079 RESID 19 (E): C 178.788 178.788 179.156 -0.368 RESID 19 (E): CA 59.701 59.701 59.320 0.381 RESID 19 (E): CB 29.318 29.318 29.460 -0.142 RESID 19 (E): H 8.052 8.052 7.585 0.467 RESID 20 (R): N 122.089 122.089 118.583 3.506 RESID 20 (R): HA 4.093 4.093 4.107 -0.014 RESID 20 (R): C 179.458 179.458 178.307 1.151 RESID 20 (R): CA 59.500 59.500 58.776 0.724 RESID 20 (R): CB 30.412 30.412 29.562 0.850 RESID 20 (R): H 7.958 7.958 7.624 0.334 RESID 21 (I): N 119.893 119.893 120.154 -0.261 RESID 21 (I): HA 3.623 3.623 3.882 -0.259 RESID 21 (I): C 176.842 176.842 177.403 -0.561 RESID 21 (I): CA 65.145 65.145 63.814 1.331 RESID 21 (I): CB 38.195 38.195 37.716 0.479 RESID 21 (I): H 8.277 8.277 7.544 0.733 RESID 22 (A): N 121.816 121.816 121.249 0.567 RESID 22 (A): HA 4.071 4.071 4.085 -0.014 RESID 22 (A): C 179.199 179.199 177.906 1.293 RESID 22 (A): CA 54.519 54.519 54.493 0.026 RESID 22 (A): CB 18.001 18.001 18.516 -0.515 RESID 22 (A): H 7.962 7.962 7.705 0.257 RESID 23 (D): N 114.866 114.866 118.600 -3.734 RESID 23 (D): HA 4.401 4.401 4.509 -0.108 RESID 23 (D): C 177.324 177.324 178.231 -0.907 RESID 23 (D): CA 56.248 56.248 55.585 0.663 RESID 23 (D): CB 42.193 42.193 41.287 0.906 RESID 23 (D): H 7.368 7.368 7.618 -0.250 RESID 24 (R): N 116.868 116.868 119.048 -2.180 RESID 24 (R): HA 3.922 3.922 3.684 0.238 RESID 24 (R): C 176.266 176.266 176.111 0.155 RESID 24 (R): CA 57.158 57.158 58.110 -0.952 RESID 24 (R): CB 31.477 31.477 30.533 0.944 RESID 24 (R): H 7.815 7.815 8.055 -0.240 RESID 25 (F): N 116.737 116.737 114.241 2.496 RESID 25 (F): HA 5.084 5.084 4.863 0.221 RESID 25 (F): CA 54.304 54.304 54.913 -0.610 RESID 25 (F): CB 39.026 39.026 39.504 -0.478 RESID 25 (F): H 8.658 8.658 7.872 0.786 RESID 26 (P): HA 4.503 4.503 4.420 0.083 RESID 26 (P): C 177.538 177.538 176.609 0.929 RESID 26 (P): CA 64.394 64.394 63.871 0.523 RESID 26 (P): CB 31.961 31.961 32.048 -0.087 RESID 27 (N): N 114.596 114.596 117.572 -2.976 RESID 27 (N): HA 4.725 4.725 4.757 -0.032 RESID 27 (N): C 174.678 174.678 173.969 0.709 RESID 27 (N): CA 52.868 52.868 52.699 0.169 RESID 27 (N): CB 38.331 38.331 38.678 -0.347 RESID 27 (N): H 8.537 8.537 8.543 -0.006 RESID 28 (R): N 116.946 116.946 119.188 -2.242 RESID 28 (R): HA 4.769 4.769 4.513 0.256 RESID 28 (R): C 174.469 174.469 174.279 0.190 RESID 28 (R): CA 52.948 52.948 54.401 -1.454 RESID 28 (R): CB 32.941 32.941 33.233 -0.291 RESID 28 (R): H 7.580 7.580 7.208 0.372 RESID 29 (I): N 121.854 121.854 121.142 0.712 RESID 29 (I): HA 4.098 4.098 4.041 0.057 RESID 29 (I): CA 55.558 55.558 56.636 -1.078 RESID 29 (I): CB 38.805 38.805 39.016 -0.210 RESID 29 (I): H 9.262 9.262 8.738 0.524 RESID 30 (P): HA 4.856 4.856 4.526 0.330 RESID 30 (P): C 174.121 174.121 176.229 -2.108 RESID 30 (P): CA 61.705 61.705 62.398 -0.693 RESID 30 (P): CB 30.966 30.966 30.428 0.538 RESID 31 (V): N 127.197 127.197 119.976 7.221 RESID 31 (V): HA 4.997 4.997 4.868 0.129 RESID 31 (V): C 174.181 174.181 173.751 0.430 RESID 31 (V): CA 60.620 60.620 59.521 1.099 RESID 31 (V): CB 35.645 35.645 35.967 -0.322 RESID 31 (V): H 9.096 9.096 8.975 0.121 RESID 32 (I): N 127.157 127.157 120.553 6.604 RESID 32 (I): HA 4.917 4.917 4.553 0.364 RESID 32 (I): C 174.991 174.991 175.485 -0.494 RESID 32 (I): CA 56.589 56.589 59.528 -2.939 RESID 32 (I): CB 35.908 35.908 38.085 -2.177 RESID 32 (I): H 8.775 8.775 8.565 0.210 RESID 33 (C): N 129.280 129.280 127.463 1.817 RESID 33 (C): HA 5.559 5.559 4.294 1.265 RESID 33 (C): C 173.218 173.218 174.214 -0.996 RESID 33 (C): CA 57.121 57.121 60.479 -3.358 RESID 33 (C): CB 28.880 28.880 28.203 0.677 RESID 33 (C): H 9.738 9.738 9.047 0.691 RESID 34 (E): N 124.130 124.130 126.143 -2.013 RESID 34 (E): HA 4.977 4.977 4.594 0.383 RESID 34 (E): C 174.190 174.190 174.227 -0.037 RESID 34 (E): CA 54.308 54.308 55.233 -0.925 RESID 34 (E): CB 35.281 35.281 33.785 1.496 RESID 34 (E): H 8.531 8.531 8.719 -0.188 RESID 35 (K): N 123.562 123.562 121.107 2.455 RESID 35 (K): HA 3.056 3.056 4.482 -1.426 RESID 35 (K): C 177.452 177.452 175.230 2.222 RESID 35 (K): CA 56.374 56.374 53.526 2.848 RESID 35 (K): CB 32.750 32.750 35.055 -2.305 RESID 35 (K): H 8.949 8.949 8.469 0.480 RESID 36 (A): N 129.494 129.494 128.155 1.339 RESID 36 (A): HA 4.163 4.163 4.412 -0.248 RESID 36 (A): C 178.375 178.375 178.211 0.164 RESID 36 (A): CA 52.702 52.702 51.279 1.423 RESID 36 (A): CB 18.673 18.673 19.760 -1.087 RESID 36 (A): H 8.561 8.561 7.754 0.807 RESID 37 (E): N 125.115 125.115 126.378 -1.263 RESID 37 (E): HA 3.959 3.959 3.886 0.073 RESID 37 (E): C 177.516 177.516 177.190 0.326 RESID 37 (E): CA 59.302 59.302 58.592 0.710 RESID 37 (E): CB 30.154 30.154 29.099 1.055 RESID 37 (E): H 8.648 8.648 8.858 -0.210 RESID 38 (K): N 115.020 115.020 118.219 -3.199 RESID 38 (K): HA 4.188 4.188 4.019 0.169 RESID 38 (K): C 176.244 176.244 177.715 -1.471 RESID 38 (K): CA 56.564 56.564 57.779 -1.215 RESID 38 (K): CB 31.484 31.484 31.901 -0.417 RESID 38 (K): H 8.494 8.494 8.237 0.257 RESID 39 (S): N 113.091 113.091 113.602 -0.511 RESID 39 (S): HA 4.535 4.535 4.378 0.157 RESID 39 (S): C 174.896 174.896 173.960 0.936 RESID 39 (S): CA 57.985 57.985 58.435 -0.450 RESID 39 (S): CB 65.000 65.000 63.996 1.004 RESID 39 (S): H 7.346 7.346 7.531 -0.185 RESID 40 (D): N 127.375 127.375 119.853 7.522 RESID 40 (D): HA 4.782 4.782 4.849 -0.067 RESID 40 (D): C 175.205 175.205 175.779 -0.574 RESID 40 (D): CA 53.549 53.549 53.302 0.247 RESID 40 (D): CB 39.916 39.916 41.532 -1.616 RESID 40 (D): H 8.744 8.744 8.544 0.200 RESID 41 (I): N 122.943 122.943 117.701 5.242 RESID 41 (I): HA 4.661 4.661 4.671 -0.010 RESID 41 (I): CA 59.133 59.133 57.971 1.162 RESID 41 (I): CB 40.534 40.534 39.084 1.450 RESID 41 (I): H 7.649 7.649 7.686 -0.037 RESID 42 (P): HA 4.414 4.414 4.559 -0.145 RESID 42 (P): C 175.952 175.952 176.297 -0.345 RESID 42 (P): CA 63.829 63.829 62.584 1.245 RESID 42 (P): CB 32.895 32.895 32.271 0.624 RESID 43 (E): N 120.369 120.369 122.995 -2.626 RESID 43 (E): HA 4.298 4.298 4.345 -0.047 RESID 43 (E): C 175.316 175.316 176.885 -1.569 RESID 43 (E): CA 56.400 56.400 56.375 0.025 RESID 43 (E): CB 31.282 31.282 30.755 0.527 RESID 43 (E): H 8.393 8.393 8.461 -0.068 RESID 44 (I): N 123.670 123.670 123.263 0.407 RESID 44 (I): HA 4.419 4.419 4.202 0.217 RESID 44 (I): C 174.786 174.786 176.368 -1.582 RESID 44 (I): CA 61.027 61.027 61.349 -0.322 RESID 44 (I): CB 40.509 40.509 39.553 0.956 RESID 44 (I): H 8.067 8.067 8.183 -0.116 RESID 45 (D): N 123.340 123.340 122.035 1.305 RESID 45 (D): HA 4.412 4.412 4.571 -0.159 RESID 45 (D): C 175.494 175.494 175.863 -0.369 RESID 45 (D): CA 55.467 55.467 56.492 -1.025 RESID 45 (D): CB 40.320 40.320 41.308 -0.988 RESID 45 (D): H 8.468 8.468 8.791 -0.323 RESID 46 (K): N 121.295 121.295 115.856 5.439 RESID 46 (K): HA 4.428 4.428 5.123 -0.695 RESID 46 (K): CA 56.020 56.020 53.811 2.209 RESID 46 (K): CB 34.644 34.644 35.809 -1.165 RESID 46 (K): H 7.319 7.319 7.680 -0.361 RESID 47 (R): N 124.949 124.949 118.971 5.978 RESID 47 (R): HA 5.271 5.271 4.795 0.476 RESID 47 (R): C 173.546 173.546 174.809 -1.263 RESID 47 (R): CA 55.581 55.581 55.046 0.535 RESID 47 (R): CB 32.992 32.992 30.493 2.499 RESID 47 (R): H 8.558 8.558 8.104 0.454 RESID 48 (K): N 122.812 122.812 122.987 -0.175 RESID 48 (K): HA 5.030 5.030 4.107 0.923 RESID 48 (K): C 174.301 174.301 173.637 0.664 RESID 48 (K): CA 55.042 55.042 56.057 -1.016 RESID 48 (K): CB 34.065 34.065 33.689 0.376 RESID 48 (K): H 7.440 7.440 8.280 -0.840 RESID 49 (Y): N 124.842 124.842 124.734 0.108 RESID 49 (Y): HA 4.721 4.721 4.666 0.055 RESID 49 (Y): C 173.674 173.674 173.977 -0.303 RESID 49 (Y): CA 57.192 57.192 57.120 0.072 RESID 49 (Y): CB 43.123 43.123 42.563 0.560 RESID 49 (Y): H 9.590 9.590 9.073 0.517 RESID 50 (L): N 124.138 124.138 127.276 -3.138 RESID 50 (L): HA 4.753 4.753 4.819 -0.066 RESID 50 (L): C 176.050 176.050 175.515 0.535 RESID 50 (L): CA 53.158 53.158 54.219 -1.061 RESID 50 (L): CB 41.155 41.155 42.094 -0.939 RESID 50 (L): H 8.901 8.901 8.817 0.084 RESID 51 (V): N 123.181 123.181 124.958 -1.777 RESID 51 (V): HA 3.948 3.948 4.459 -0.511 RESID 51 (V): CA 59.724 59.724 59.685 0.039 RESID 51 (V): CB 33.605 33.605 34.408 -0.803 RESID 51 (V): H 8.513 8.513 8.023 0.490 RESID 52 (P): HA 4.305 4.305 4.397 -0.092 RESID 52 (P): C 176.607 176.607 175.959 0.648 RESID 52 (P): CA 63.950 63.950 62.197 1.753 RESID 52 (P): CB 32.163 32.163 32.432 -0.269 RESID 53 (A): N 123.771 123.771 120.319 3.452 RESID 53 (A): HA 3.720 3.720 4.177 -0.457 RESID 53 (A): C 176.409 176.409 176.796 -0.387 RESID 53 (A): CA 54.742 54.742 52.683 2.059 RESID 53 (A): CB 18.948 18.948 19.268 -0.320 RESID 53 (A): H 7.926 7.926 8.333 -0.407 RESID 54 (D): N 111.152 111.152 117.855 -6.703 RESID 54 (D): HA 4.621 4.621 4.601 0.020 RESID 54 (D): C 175.823 175.823 176.433 -0.610 RESID 54 (D): CA 52.744 52.744 54.487 -1.743 RESID 54 (D): CB 39.861 39.861 41.369 -1.508 RESID 54 (D): H 8.106 8.106 8.026 0.080 RESID 55 (L): N 121.263 121.263 122.364 -1.101 RESID 55 (L): HA 4.351 4.351 4.356 -0.005 RESID 55 (L): C 177.459 177.459 176.720 0.739 RESID 55 (L): CA 55.472 55.472 55.333 0.139 RESID 55 (L): CB 43.593 43.593 43.230 0.363 RESID 55 (L): H 7.295 7.295 7.766 -0.471 RESID 56 (T): N 114.222 114.222 116.850 -2.628 RESID 56 (T): HA 5.233 5.233 4.580 0.653 RESID 56 (T): C 176.538 176.538 175.657 0.881 RESID 56 (T): CA 60.318 60.318 61.261 -0.943 RESID 56 (T): CB 71.303 71.303 70.498 0.806 RESID 56 (T): H 8.476 8.476 8.182 0.294 RESID 57 (V): N 122.331 122.331 120.230 2.101 RESID 57 (V): HA 3.738 3.738 3.963 -0.225 RESID 57 (V): C 178.743 178.743 177.818 0.925 RESID 57 (V): CA 66.797 66.797 65.776 1.020 RESID 57 (V): CB 31.801 31.801 31.885 -0.084 RESID 57 (V): H 8.806 8.806 8.019 0.787 RESID 58 (G): N 105.470 105.470 105.042 0.428 RESID 58 (G): C 176.924 176.924 175.327 1.597 RESID 58 (G): CA 47.317 47.317 46.461 0.856 RESID 58 (G): H 9.381 9.381 7.751 1.630 RESID 59 (Q): N 121.492 121.492 118.175 3.317 RESID 59 (Q): HA 4.166 4.166 4.436 -0.270 RESID 59 (Q): C 178.605 178.605 177.423 1.182 RESID 59 (Q): CA 58.764 58.764 57.434 1.330 RESID 59 (Q): CB 29.129 29.129 29.430 -0.301 RESID 59 (Q): H 8.027 8.027 7.693 0.334 RESID 60 (F): N 122.595 122.595 121.839 0.756 RESID 60 (F): HA 4.291 4.291 4.330 -0.039 RESID 60 (F): C 176.690 176.690 176.781 -0.091 RESID 60 (F): CA 61.502 61.502 60.976 0.526 RESID 60 (F): CB 39.155 39.155 39.692 -0.537 RESID 60 (F): H 8.522 8.522 7.635 0.887 RESID 61 (V): N 118.720 118.720 119.056 -0.336 RESID 61 (V): HA 3.070 3.070 3.451 -0.381 RESID 61 (V): C 176.872 176.872 177.360 -0.488 RESID 61 (V): CA 67.040 67.040 66.763 0.277 RESID 61 (V): CB 31.119 31.119 31.437 -0.318 RESID 61 (V): H 8.705 8.705 7.977 0.728 RESID 62 (Y): N 118.462 118.462 118.762 -0.300 RESID 62 (Y): HA 3.987 3.987 4.139 -0.152 RESID 62 (Y): C 177.325 177.325 175.927 1.398 RESID 62 (Y): CA 61.685 61.685 60.404 1.281 RESID 62 (Y): CB 37.906 37.906 37.829 0.077 RESID 62 (Y): H 7.373 7.373 8.084 -0.711 RESID 63 (V): N 119.137 119.137 116.771 2.366 RESID 63 (V): HA 3.342 3.342 3.070 0.272 RESID 63 (V): C 178.326 178.326 177.647 0.679 RESID 63 (V): CA 66.615 66.615 64.897 1.718 RESID 63 (V): CB 31.157 31.157 31.622 -0.465 RESID 63 (V): H 7.376 7.376 7.546 -0.170 RESID 64 (I): N 118.858 118.858 118.783 0.075 RESID 64 (I): HA 3.279 3.279 3.653 -0.374 RESID 64 (I): C 177.653 177.653 178.031 -0.378 RESID 64 (I): CA 63.682 63.682 61.327 2.355 RESID 64 (I): CB 36.150 36.150 35.829 0.321 RESID 64 (I): H 7.366 7.366 7.578 -0.212 RESID 65 (R): N 118.729 118.729 118.172 0.557 RESID 65 (R): HA 3.397 3.397 4.045 -0.648 RESID 65 (R): C 178.284 178.284 177.687 0.597 RESID 65 (R): CA 60.078 60.078 57.600 2.478 RESID 65 (R): CB 30.022 30.022 29.984 0.038 RESID 65 (R): H 8.463 8.463 8.219 0.244 RESID 66 (K): N 116.643 116.643 119.279 -2.636 RESID 66 (K): HA 3.951 3.951 4.165 -0.214 RESID 66 (K): C 178.989 178.989 178.292 0.697 RESID 66 (K): CA 58.347 58.347 58.101 0.246 RESID 66 (K): CB 31.938 31.938 32.298 -0.360 RESID 66 (K): H 7.536 7.536 7.669 -0.133 RESID 67 (R): N 119.051 119.051 119.634 -0.583 RESID 67 (R): HA 4.104 4.104 4.036 0.068 RESID 67 (R): C 178.122 178.122 178.669 -0.547 RESID 67 (R): CA 58.182 58.182 58.728 -0.546 RESID 67 (R): CB 30.273 30.273 30.204 0.069 RESID 67 (R): H 7.783 7.783 7.684 0.099 RESID 68 (I): N 112.456 112.456 113.310 -0.854 RESID 68 (I): HA 4.223 4.223 3.995 0.228 RESID 68 (I): C 174.568 174.568 175.484 -0.916 RESID 68 (I): CA 61.502 61.502 61.665 -0.163 RESID 68 (I): CB 38.643 38.643 37.837 0.806 RESID 68 (I): H 7.675 7.675 7.202 0.473 RESID 69 (M): N 118.509 118.509 112.938 5.571 RESID 69 (M): HA 3.982 3.982 4.156 -0.174 RESID 69 (M): C 175.482 175.482 174.908 0.574 RESID 69 (M): CA 55.811 55.811 55.709 0.102 RESID 69 (M): CB 29.392 29.392 30.191 -0.799 RESID 69 (M): H 7.805 7.805 7.510 0.295 RESID 70 (L): N 121.952 121.952 121.179 0.773 RESID 70 (L): HA 4.603 4.603 4.314 0.289 RESID 70 (L): CA 52.560 52.560 54.284 -1.724 RESID 70 (L): CB 44.045 44.045 41.796 2.249 RESID 70 (L): H 7.493 7.493 7.623 -0.130 RESID 71 (P): HA 4.678 4.678 4.821 -0.143 RESID 71 (P): CA 62.124 62.124 61.089 1.035 RESID 71 (P): CB 31.307 31.307 31.064 0.243 RESID 72 (P): HA 4.123 4.123 4.390 -0.267 RESID 72 (P): C 177.052 177.052 176.696 0.356 RESID 72 (P): CA 64.924 64.924 64.289 0.635 RESID 72 (P): CB 32.049 32.049 32.071 -0.022 RESID 73 (E): N 115.091 115.091 115.861 -0.770 RESID 73 (E): HA 4.181 4.181 4.345 -0.164 RESID 73 (E): C 176.459 176.459 176.588 -0.129 RESID 73 (E): CA 57.774 57.774 56.374 1.400 RESID 73 (E): CB 28.321 28.321 29.085 -0.765 RESID 73 (E): H 9.065 9.065 8.599 0.466 RESID 74 (K): N 121.755 121.755 119.317 2.438 RESID 74 (K): HA 4.520 4.520 4.591 -0.071 RESID 74 (K): C 174.789 174.789 174.342 0.447 RESID 74 (K): CA 54.789 54.789 54.849 -0.060 RESID 74 (K): CB 32.882 32.882 36.050 -3.168 RESID 74 (K): H 7.797 7.797 7.488 0.309 RESID 75 (A): N 127.848 127.848 120.664 7.184 RESID 75 (A): HA 4.072 4.072 4.545 -0.473 RESID 75 (A): C 175.710 175.710 175.008 0.702 RESID 75 (A): CA 52.226 52.226 51.135 1.091 RESID 75 (A): CB 20.956 20.956 21.454 -0.498 RESID 75 (A): H 8.410 8.410 8.317 0.093 RESID 76 (I): N 114.298 114.298 119.491 -5.193 RESID 76 (I): HA 4.593 4.593 4.726 -0.133 RESID 76 (I): C 172.379 172.379 173.441 -1.062 RESID 76 (I): CA 59.699 59.699 60.925 -1.226 RESID 76 (I): CB 41.218 41.218 41.449 -0.231 RESID 76 (I): H 7.193 7.193 7.753 -0.560 RESID 77 (F): N 124.094 124.094 124.889 -0.795 RESID 77 (F): HA 4.556 4.556 4.882 -0.326 RESID 77 (F): C 174.359 174.359 174.596 -0.237 RESID 77 (F): CA 56.596 56.596 56.402 0.194 RESID 77 (F): CB 42.370 42.370 42.933 -0.563 RESID 77 (F): H 8.931 8.931 9.178 -0.247 RESID 78 (I): N 117.724 117.724 121.937 -4.213 RESID 78 (I): HA 5.233 5.233 4.352 0.881 RESID 78 (I): C 173.334 173.334 174.486 -1.152 RESID 78 (I): CA 58.130 58.130 60.796 -2.666 RESID 78 (I): CB 39.360 39.360 37.950 1.410 RESID 78 (I): H 8.025 8.025 8.840 -0.815 RESID 79 (F): N 121.084 121.084 126.461 -5.377 RESID 79 (F): HA 5.365 5.365 4.995 0.370 RESID 79 (F): C 176.270 176.270 174.710 1.560 RESID 79 (F): CA 55.948 55.948 56.556 -0.608 RESID 79 (F): CB 42.763 42.763 42.152 0.611 RESID 79 (F): H 9.210 9.210 8.926 0.284 RESID 80 (V): N 117.974 117.974 123.409 -5.435 RESID 80 (V): HA 4.520 4.520 4.466 0.054 RESID 80 (V): C 175.699 175.699 175.615 0.084 RESID 80 (V): CA 60.484 60.484 61.463 -0.979 RESID 80 (V): CB 34.263 34.263 32.441 1.822 RESID 80 (V): H 8.832 8.832 9.021 -0.189 RESID 81 (N): N 127.615 127.615 125.043 2.572 RESID 81 (N): HA 4.339 4.339 4.421 -0.082 RESID 81 (N): C 174.036 174.036 174.631 -0.595 RESID 81 (N): CA 55.231 55.231 54.579 0.652 RESID 81 (N): CB 37.408 37.408 37.412 -0.004 RESID 81 (N): H 9.689 9.689 9.326 0.363 RESID 82 (D): N 112.699 112.699 111.278 1.421 RESID 82 (D): HA 4.135 4.135 4.295 -0.160 RESID 82 (D): C 174.560 174.560 174.585 -0.025 RESID 82 (D): CA 55.638 55.638 55.234 0.404 RESID 82 (D): CB 39.564 39.564 39.480 0.084 RESID 82 (D): H 8.772 8.772 8.533 0.239 RESID 83 (T): N 112.567 112.567 114.402 -1.835 RESID 83 (T): HA 4.715 4.715 4.665 0.050 RESID 83 (T): C 172.200 172.200 172.914 -0.714 RESID 83 (T): CA 60.868 60.868 61.544 -0.676 RESID 83 (T): CB 72.206 72.206 71.342 0.864 RESID 83 (T): H 8.080 8.080 7.357 0.723 RESID 84 (L): N 125.810 125.810 129.998 -4.188 RESID 84 (L): HA 5.127 5.127 4.954 0.173 RESID 84 (L): CA 51.927 51.927 51.709 0.218 RESID 84 (L): CB 42.779 42.779 42.748 0.031 RESID 84 (L): H 8.520 8.520 8.635 -0.115 RESID 85 (P): HA 4.835 4.835 4.734 0.101 RESID 85 (P): CA 60.910 60.910 61.236 -0.326 RESID 85 (P): CB 30.852 30.852 31.058 -0.206 RESID 86 (P): HA 4.577 4.577 4.565 0.012 RESID 86 (P): C 177.830 177.830 176.525 1.305 RESID 86 (P): CA 62.424 62.424 62.679 -0.255 RESID 86 (P): CB 31.910 31.910 32.135 -0.225 RESID 87 (T): N 114.642 114.642 108.284 6.358 RESID 87 (T): HA 3.802 3.802 4.389 -0.587 RESID 87 (T): C 175.702 175.702 175.498 0.204 RESID 87 (T): CA 65.079 65.079 64.274 0.805 RESID 87 (T): CB 68.818 68.818 69.063 -0.245 RESID 87 (T): H 8.291 8.291 7.954 0.337 RESID 88 (A): N 119.706 119.706 123.172 -3.466 RESID 88 (A): HA 4.420 4.420 4.294 0.126 RESID 88 (A): C 177.690 177.690 178.236 -0.546 RESID 88 (A): CA 52.118 52.118 52.484 -0.367 RESID 88 (A): CB 19.334 19.334 17.532 1.802 RESID 88 (A): H 8.031 8.031 8.142 -0.111 RESID 89 (A): N 120.388 120.388 122.256 -1.868 RESID 89 (A): HA 4.179 4.179 4.358 -0.179 RESID 89 (A): C 176.520 176.520 176.558 -0.038 RESID 89 (A): CA 52.454 52.454 51.178 1.276 RESID 89 (A): CB 19.301 19.301 17.203 2.098 RESID 89 (A): H 7.465 7.465 8.117 -0.652 RESID 90 (L): N 119.307 119.307 121.823 -2.516 RESID 90 (L): HA 4.490 4.490 3.985 0.505 RESID 90 (L): C 179.555 179.555 178.218 1.337 RESID 90 (L): CA 54.578 54.578 56.228 -1.650 RESID 90 (L): CB 42.689 42.689 41.987 0.702 RESID 90 (L): H 8.458 8.458 8.424 0.034 RESID 91 (M): N 121.586 121.586 124.620 -3.034 RESID 91 (M): HA 4.231 4.231 4.030 0.201 RESID 91 (M): C 178.860 178.860 178.612 0.248 RESID 91 (M): CA 56.938 56.938 57.952 -1.014 RESID 91 (M): CB 29.372 29.372 31.254 -1.882 RESID 91 (M): H 9.203 9.203 8.399 0.804 RESID 92 (S): N 112.826 112.826 114.658 -1.832 RESID 92 (S): HA 3.978 3.978 4.209 -0.231 RESID 92 (S): C 176.318 176.318 175.807 0.511 RESID 92 (S): CA 60.871 60.871 60.228 0.643 RESID 92 (S): CB 61.575 61.575 63.029 -1.454 RESID 92 (S): H 8.717 8.717 8.520 0.197 RESID 93 (A): N 126.735 126.735 123.395 3.340 RESID 93 (A): HA 4.357 4.357 4.421 -0.064 RESID 93 (A): C 180.789 180.789 178.272 2.517 RESID 93 (A): CA 54.841 54.841 53.674 1.167 RESID 93 (A): CB 18.603 18.603 19.244 -0.641 RESID 93 (A): H 7.058 7.058 7.987 -0.929 RESID 94 (I): N 118.720 118.720 118.049 0.671 RESID 94 (I): HA 4.063 4.063 4.238 -0.175 RESID 94 (I): C 178.326 178.326 177.467 0.859 RESID 94 (I): CA 62.755 62.755 62.705 0.050 RESID 94 (I): CB 36.410 36.410 38.115 -1.706 RESID 94 (I): H 7.872 7.872 7.614 0.258 RESID 95 (Y): N 120.697 120.697 119.584 1.113 RESID 95 (Y): HA 4.007 4.007 4.141 -0.134 RESID 95 (Y): C 176.022 176.022 176.059 -0.037 RESID 95 (Y): CA 62.187 62.187 60.308 1.879 RESID 95 (Y): CB 39.093 39.093 38.682 0.410 RESID 95 (Y): H 8.841 8.841 8.061 0.780 RESID 96 (Q): N 114.982 114.982 116.518 -1.536 RESID 96 (Q): HA 3.778 3.778 4.247 -0.469 RESID 96 (Q): C 177.250 177.250 176.058 1.192 RESID 96 (Q): CA 58.719 58.719 56.646 2.073 RESID 96 (Q): CB 28.286 28.286 28.868 -0.582 RESID 96 (Q): H 7.757 7.757 8.132 -0.375 RESID 97 (E): N 114.340 114.340 118.297 -3.957 RESID 97 (E): HA 4.099 4.099 4.265 -0.166 RESID 97 (E): C 178.140 178.140 176.808 1.332 RESID 97 (E): CA 57.886 57.886 56.583 1.303 RESID 97 (E): CB 31.589 31.589 31.306 0.283 RESID 97 (E): H 7.117 7.117 7.842 -0.725 RESID 98 (H): N 113.377 113.377 117.471 -4.094 RESID 98 (H): HA 4.829 4.829 4.783 0.046 RESID 98 (H): C 175.856 175.856 174.319 1.537 RESID 98 (H): CA 56.738 56.738 54.719 2.019 RESID 98 (H): CB 32.930 32.930 30.779 2.151 RESID 98 (H): H 8.247 8.247 8.017 0.230 RESID 99 (K): N 120.905 120.905 118.782 2.123 RESID 99 (K): HA 3.994 3.994 3.746 0.248 RESID 99 (K): C 174.832 174.832 175.753 -0.921 RESID 99 (K): CA 57.693 57.693 56.737 0.956 RESID 99 (K): CB 31.703 31.703 32.499 -0.797 RESID 99 (K): H 8.065 8.065 7.559 0.506 RESID 100 (D): N 124.188 124.188 117.653 6.535 RESID 100 (D): HA 4.765 4.765 4.878 -0.113 RESID 100 (D): C 177.692 177.692 176.197 1.495 RESID 100 (D): CA 54.030 54.030 52.270 1.760 RESID 100 (D): CB 43.429 43.429 43.725 -0.296 RESID 100 (D): H 9.027 9.027 8.001 1.026 RESID 101 (K): N 125.898 125.898 119.969 5.929 RESID 101 (K): HA 4.239 4.239 4.200 0.039 RESID 101 (K): C 178.053 178.053 177.477 0.576 RESID 101 (K): CA 59.482 59.482 59.071 0.411 RESID 101 (K): CB 32.821 32.821 32.736 0.085 RESID 101 (K): H 8.678 8.678 8.783 -0.105 RESID 102 (D): N 119.326 119.326 115.833 3.493 RESID 102 (D): HA 4.127 4.127 4.410 -0.283 RESID 102 (D): C 176.833 176.833 176.772 0.061 RESID 102 (D): CA 54.666 54.666 54.571 0.095 RESID 102 (D): CB 39.848 39.848 40.874 -1.026 RESID 102 (D): H 10.276 10.276 8.303 1.973 RESID 103 (G): N 106.059 106.059 107.319 -1.260 RESID 103 (G): C 174.655 174.655 174.813 -0.158 RESID 103 (G): CA 45.319 45.319 45.422 -0.103 RESID 103 (G): H 8.173 8.173 8.096 0.077 RESID 104 (F): N 121.781 121.781 122.159 -0.378 RESID 104 (F): HA 4.682 4.682 4.505 0.177 RESID 104 (F): C 174.830 174.830 175.999 -1.169 RESID 104 (F): CA 59.377 59.377 59.756 -0.379 RESID 104 (F): CB 39.938 39.938 39.364 0.575 RESID 104 (F): H 9.600 9.600 7.555 2.045 RESID 105 (L): N 119.929 119.929 123.578 -3.649 RESID 105 (L): HA 4.897 4.897 4.251 0.646 RESID 105 (L): C 173.947 173.947 176.172 -2.225 RESID 105 (L): CA 53.463 53.463 54.664 -1.201 RESID 105 (L): CB 45.066 45.066 43.287 1.779 RESID 105 (L): H 8.376 8.376 8.535 -0.159 RESID 106 (Y): N 127.637 127.637 120.226 7.411 RESID 106 (Y): HA 4.992 4.992 4.724 0.268 RESID 106 (Y): C 176.099 176.099 174.847 1.252 RESID 106 (Y): CA 58.893 58.893 57.392 1.501 RESID 106 (Y): CB 38.140 38.140 39.297 -1.157 RESID 106 (Y): H 9.124 9.124 8.746 0.378 RESID 107 (V): N 121.630 121.630 122.265 -0.635 RESID 107 (V): HA 5.135 5.135 4.193 0.942 RESID 107 (V): C 175.722 175.722 175.704 0.018 RESID 107 (V): CA 59.587 59.587 61.647 -2.060 RESID 107 (V): CB 34.787 34.787 33.540 1.247 RESID 107 (V): H 9.560 9.560 7.940 1.620 RESID 108 (T): N 119.845 119.845 117.160 2.685 RESID 108 (T): HA 6.155 6.155 4.896 1.259 RESID 108 (T): C 174.158 174.158 173.760 0.398 RESID 108 (T): CA 59.869 59.869 62.047 -2.178 RESID 108 (T): CB 72.268 72.268 70.105 2.163 RESID 108 (T): H 9.061 9.061 8.216 0.845 RESID 109 (Y): N 119.706 119.706 125.661 -5.955 RESID 109 (Y): HA 6.332 6.332 5.791 0.541 RESID 109 (Y): C 173.366 173.366 173.917 -0.551 RESID 109 (Y): CA 54.655 54.655 55.004 -0.349 RESID 109 (Y): CB 42.250 42.250 40.257 1.993 RESID 109 (Y): H 8.461 8.461 9.444 -0.983 RESID 110 (S): N 112.907 112.907 117.276 -4.369 RESID 110 (S): HA 4.745 4.745 4.806 -0.061 RESID 110 (S): C 173.692 173.692 174.881 -1.189 RESID 110 (S): CA 56.044 56.044 55.781 0.263 RESID 110 (S): CB 66.177 66.177 65.922 0.255 RESID 110 (S): H 9.089 9.089 9.096 -0.007 RESID 111 (G): N 111.054 111.054 110.086 0.968 RESID 111 (G): C 173.331 173.331 173.577 -0.246 RESID 111 (G): CA 45.341 45.341 45.051 0.290 RESID 111 (G): H 8.443 8.443 9.018 -0.575 RESID 112 (E): N 118.801 118.801 119.367 -0.566 RESID 112 (E): HA 4.660 4.660 4.615 0.045 RESID 112 (E): C 174.538 174.538 175.018 -0.480 RESID 112 (E): CA 55.642 55.642 55.363 0.279 RESID 112 (E): CB 32.930 32.930 31.275 1.655 RESID 112 (E): H 8.413 8.413 7.513 0.900 RESID 113 (N): N 118.152 118.152 121.224 -3.072 RESID 113 (N): HA 4.187 4.187 4.420 -0.233 RESID 113 (N): C 175.011 175.011 174.335 0.676 RESID 113 (N): CA 51.910 51.910 53.339 -1.429 RESID 113 (N): CB 36.865 36.865 38.453 -1.588 RESID 113 (N): H 8.207 8.207 8.763 -0.556 RESID 114 (T): N 112.887 112.887 115.634 -2.747 RESID 114 (T): HA 4.190 4.190 4.495 -0.305 RESID 114 (T): C 173.575 173.575 173.585 -0.010 RESID 114 (T): CA 61.149 61.149 60.849 0.300 RESID 114 (T): CB 69.859 69.859 70.288 -0.429 RESID 114 (T): H 7.411 7.411 7.425 -0.014 RESID 115 (F): N 121.474 121.474 117.619 3.855 RESID 115 (F): HA 4.451 4.451 4.577 -0.126 RESID 115 (F): C 175.078 175.078 174.276 0.802 RESID 115 (F): CA 57.681 57.681 56.318 1.363 RESID 115 (F): CB 39.569 39.569 38.807 0.762 RESID 115 (F): H 8.021 8.021 7.560 0.461 N HA C CA CB H RESID 2 (K): 4.283 -0.261 0.428 0.130 -0.996 0.110 RESID 3 (S): 2.073 0.069 1.191 -0.107 -0.369 0.414 RESID 4 (T): 14.315 0.122 -0.539 -1.058 0.493 1.645 RESID 5 (F): 2.110 -0.032 2.176 3.320 1.887 0.387 RESID 6 (K): -1.876 -0.232 0.590 2.484 0.899 0.255 RESID 7 (S): -2.464 -0.126 0.387 0.881 0.638 0.095 RESID 8 (E): 3.431 -0.323 0.711 1.441 1.123 0.518 RESID 9 (Y): 1.682 0.306 ----- -0.068 3.675 0.165 RESID 10 (P): ----- -0.088 0.104 0.024 0.224 ----- RESID 11 (F): 3.562 -0.398 -0.762 1.078 0.651 0.582 RESID 12 (E): -1.967 -0.198 0.994 0.955 -0.235 0.577 RESID 13 (K): -1.864 0.053 0.520 0.149 0.221 -0.433 RESID 14 (R): 0.959 0.184 -1.317 2.842 2.743 -0.680 RESID 15 (K): 1.121 -0.009 -0.171 -1.441 0.842 0.388 RESID 16 (A): -3.214 -0.062 1.175 0.321 0.078 -0.301 RESID 17 (E): 0.311 0.595 -0.172 -0.890 -0.615 -0.013 RESID 18 (S): 3.463 -0.499 1.653 1.548 -2.459 0.233 RESID 19 (E): 1.631 -0.079 -0.368 0.381 -0.142 0.467 RESID 20 (R): 3.506 -0.014 1.151 0.724 0.850 0.334 RESID 21 (I): -0.261 -0.259 -0.561 1.331 0.479 0.733 RESID 22 (A): 0.567 -0.014 1.293 0.026 -0.515 0.257 RESID 23 (D): -3.734 -0.108 -0.907 0.663 0.906 -0.250 RESID 24 (R): -2.180 0.238 0.155 -0.952 0.944 -0.240 RESID 25 (F): 2.496 0.221 ----- -0.610 -0.478 0.786 RESID 26 (P): ----- 0.083 0.929 0.523 -0.087 ----- RESID 27 (N): -2.976 -0.032 0.709 0.169 -0.347 -0.006 RESID 28 (R): -2.242 0.256 0.190 -1.454 -0.291 0.372 RESID 29 (I): 0.712 0.057 ----- -1.078 -0.210 0.524 RESID 30 (P): ----- 0.330 -2.108 -0.693 0.538 ----- RESID 31 (V): 7.221 0.129 0.430 1.099 -0.322 0.121 RESID 32 (I): 6.604 0.364 -0.494 -2.939 -2.177 0.210 RESID 33 (C): 1.817 1.265 -0.996 -3.358 0.677 0.691 RESID 34 (E): -2.013 0.383 -0.037 -0.925 1.496 -0.188 RESID 35 (K): 2.455 -1.426 2.222 2.848 -2.305 0.480 RESID 36 (A): 1.339 -0.248 0.164 1.423 -1.087 0.807 RESID 37 (E): -1.263 0.073 0.326 0.710 1.055 -0.210 RESID 38 (K): -3.199 0.169 -1.471 -1.215 -0.417 0.257 RESID 39 (S): -0.511 0.157 0.936 -0.450 1.004 -0.185 RESID 40 (D): 7.522 -0.067 -0.574 0.247 -1.616 0.200 RESID 41 (I): 5.242 -0.010 ----- 1.162 1.450 -0.037 RESID 42 (P): ----- -0.145 -0.345 1.245 0.624 ----- RESID 43 (E): -2.626 -0.047 -1.569 0.025 0.527 -0.068 RESID 44 (I): 0.407 0.217 -1.582 -0.322 0.956 -0.116 RESID 45 (D): 1.305 -0.159 -0.369 -1.025 -0.988 -0.323 RESID 46 (K): 5.439 -0.695 ----- 2.209 -1.165 -0.361 RESID 47 (R): 5.978 0.476 -1.263 0.535 2.499 0.454 RESID 48 (K): -0.175 0.923 0.664 -1.016 0.376 -0.840 RESID 49 (Y): 0.108 0.055 -0.303 0.072 0.560 0.517 RESID 50 (L): -3.138 -0.066 0.535 -1.061 -0.939 0.084 RESID 51 (V): -1.777 -0.511 ----- 0.039 -0.803 0.490 RESID 52 (P): ----- -0.092 0.648 1.753 -0.269 ----- RESID 53 (A): 3.452 -0.457 -0.387 2.059 -0.320 -0.407 RESID 54 (D): -6.703 0.020 -0.610 -1.743 -1.508 0.080 RESID 55 (L): -1.101 -0.005 0.739 0.139 0.363 -0.471 RESID 56 (T): -2.628 0.653 0.881 -0.943 0.806 0.294 RESID 57 (V): 2.101 -0.225 0.925 1.020 -0.084 0.787 RESID 58 (G): 0.428 ----- 1.597 0.856 ----- 1.630 RESID 59 (Q): 3.317 -0.270 1.182 1.330 -0.301 0.334 RESID 60 (F): 0.756 -0.039 -0.091 0.526 -0.537 0.887 RESID 61 (V): -0.336 -0.381 -0.488 0.277 -0.318 0.728 RESID 62 (Y): -0.300 -0.152 1.398 1.281 0.077 -0.711 RESID 63 (V): 2.366 0.272 0.679 1.718 -0.465 -0.170 RESID 64 (I): 0.075 -0.374 -0.378 2.355 0.321 -0.212 RESID 65 (R): 0.557 -0.648 0.597 2.478 0.038 0.244 RESID 66 (K): -2.636 -0.214 0.697 0.246 -0.360 -0.133 RESID 67 (R): -0.583 0.068 -0.547 -0.546 0.069 0.099 RESID 68 (I): -0.854 0.228 -0.916 -0.163 0.806 0.473 RESID 69 (M): 5.571 -0.174 0.574 0.102 -0.799 0.295 RESID 70 (L): 0.773 0.289 ----- -1.724 2.249 -0.130 RESID 71 (P): ----- -0.143 ----- 1.035 0.243 ----- RESID 72 (P): ----- -0.267 0.356 0.635 -0.022 ----- RESID 73 (E): -0.770 -0.164 -0.129 1.400 -0.765 0.466 RESID 74 (K): 2.438 -0.071 0.447 -0.060 -3.168 0.309 RESID 75 (A): 7.184 -0.473 0.702 1.091 -0.498 0.093 RESID 76 (I): -5.193 -0.133 -1.062 -1.226 -0.231 -0.560 RESID 77 (F): -0.795 -0.326 -0.237 0.194 -0.563 -0.247 RESID 78 (I): -4.213 0.881 -1.152 -2.666 1.410 -0.815 RESID 79 (F): -5.377 0.370 1.560 -0.608 0.611 0.284 RESID 80 (V): -5.435 0.054 0.084 -0.979 1.822 -0.189 RESID 81 (N): 2.572 -0.082 -0.595 0.652 -0.004 0.363 RESID 82 (D): 1.421 -0.160 -0.025 0.404 0.084 0.239 RESID 83 (T): -1.835 0.050 -0.714 -0.676 0.864 0.723 RESID 84 (L): -4.188 0.173 ----- 0.218 0.031 -0.115 RESID 85 (P): ----- 0.101 ----- -0.326 -0.206 ----- RESID 86 (P): ----- 0.012 1.305 -0.255 -0.225 ----- RESID 87 (T): 6.358 -0.587 0.204 0.805 -0.245 0.337 RESID 88 (A): -3.466 0.126 -0.546 -0.367 1.802 -0.111 RESID 89 (A): -1.868 -0.179 -0.038 1.276 2.098 -0.652 RESID 90 (L): -2.516 0.505 1.337 -1.650 0.702 0.034 RESID 91 (M): -3.034 0.201 0.248 -1.014 -1.882 0.804 RESID 92 (S): -1.832 -0.231 0.511 0.643 -1.454 0.197 RESID 93 (A): 3.340 -0.064 2.517 1.167 -0.641 -0.929 RESID 94 (I): 0.671 -0.175 0.859 0.050 -1.706 0.258 RESID 95 (Y): 1.113 -0.134 -0.037 1.879 0.410 0.780 RESID 96 (Q): -1.536 -0.469 1.192 2.073 -0.582 -0.375 RESID 97 (E): -3.957 -0.166 1.332 1.303 0.283 -0.725 RESID 98 (H): -4.094 0.046 1.537 2.019 2.151 0.230 RESID 99 (K): 2.123 0.248 -0.921 0.956 -0.797 0.506 RESID 100 (D): 6.535 -0.113 1.495 1.760 -0.296 1.026 RESID 101 (K): 5.929 0.039 0.576 0.411 0.085 -0.105 RESID 102 (D): 3.493 -0.283 0.061 0.095 -1.026 1.973 RESID 103 (G): -1.260 ----- -0.158 -0.103 ----- 0.077 RESID 104 (F): -0.378 0.177 -1.169 -0.379 0.575 2.045 RESID 105 (L): -3.649 0.646 -2.225 -1.201 1.779 -0.159 RESID 106 (Y): 7.411 0.268 1.252 1.501 -1.157 0.378 RESID 107 (V): -0.635 0.942 0.018 -2.060 1.247 1.620 RESID 108 (T): 2.685 1.259 0.398 -2.178 2.163 0.845 RESID 109 (Y): -5.955 0.541 -0.551 -0.349 1.993 -0.983 RESID 110 (S): -4.369 -0.061 -1.189 0.263 0.255 -0.007 RESID 111 (G): 0.968 ----- -0.246 0.290 ----- -0.575 RESID 112 (E): -0.566 0.045 -0.480 0.279 1.655 0.900 RESID 113 (N): -3.072 -0.233 0.676 -1.429 -1.588 -0.556 RESID 114 (T): -2.747 -0.305 -0.010 0.300 -0.429 -0.014 RESID 115 (F): 3.855 -0.126 0.802 1.363 0.762 0.461 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 106 Average Difference: -0.440 +/- 3.569 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 118 Average Difference: -0.013 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 105 Average Difference: -0.182 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 115 Average Difference: -0.249 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 112 Average Difference: -0.108 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 106 Average Difference: -0.191 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 119.280 3.130 RESID 1 (M): HA 4.455 4.455 4.969 -0.514 RESID 1 (M): C 175.655 175.655 174.339 1.316 RESID 1 (M): CA 55.438 55.438 54.260 1.178 RESID 1 (M): CB 33.126 33.126 36.941 -3.815 RESID 1 (M): H 8.425 8.425 8.834 -0.409 RESID 2 (K): N 123.656 123.656 119.217 4.439 RESID 2 (K): HA 4.326 4.326 4.970 -0.644 RESID 2 (K): C 176.266 176.266 175.969 0.297 RESID 2 (K): CA 56.348 56.348 56.045 0.303 RESID 2 (K): CB 33.219 33.219 34.148 -0.929 RESID 2 (K): H 8.512 8.512 8.550 -0.038 RESID 3 (S): N 118.350 118.350 115.792 2.558 RESID 3 (S): HA 4.631 4.631 5.225 -0.594 RESID 3 (S): C 175.421 175.421 174.258 1.163 RESID 3 (S): CA 57.629 57.629 57.511 0.118 RESID 3 (S): CB 64.079 64.079 64.551 -0.472 RESID 3 (S): H 8.426 8.426 7.822 0.604 RESID 4 (T): N 127.775 127.775 114.105 13.670 RESID 4 (T): HA 4.482 4.482 4.498 -0.016 RESID 4 (T): C 174.680 174.680 174.818 -0.138 RESID 4 (T): CA 62.001 62.001 62.397 -0.396 RESID 4 (T): CB 70.137 70.137 69.541 0.596 RESID 4 (T): H 9.971 9.971 8.458 1.513 RESID 5 (F): N 123.021 123.021 122.463 0.558 RESID 5 (F): HA 4.125 4.125 4.098 0.027 RESID 5 (F): C 177.064 177.064 175.869 1.195 RESID 5 (F): CA 63.041 63.041 61.158 1.883 RESID 5 (F): CB 40.828 40.828 39.123 1.705 RESID 5 (F): H 8.863 8.863 8.674 0.189 RESID 6 (K): N 114.006 114.006 115.784 -1.778 RESID 6 (K): HA 3.916 3.916 4.110 -0.194 RESID 6 (K): C 177.535 177.535 176.032 1.503 RESID 6 (K): CA 60.026 60.026 57.327 2.699 RESID 6 (K): CB 33.611 33.611 32.896 0.715 RESID 6 (K): H 8.661 8.661 8.379 0.282 RESID 7 (S): N 111.149 111.149 112.155 -1.006 RESID 7 (S): HA 4.275 4.275 4.372 -0.097 RESID 7 (S): C 175.689 175.689 175.588 0.101 RESID 7 (S): CA 60.007 60.007 59.700 0.307 RESID 7 (S): CB 63.759 63.759 63.067 0.692 RESID 7 (S): H 7.552 7.552 7.268 0.284 RESID 8 (E): N 122.296 122.296 120.227 2.069 RESID 8 (E): HA 3.818 3.818 4.158 -0.340 RESID 8 (E): C 176.068 176.068 175.376 0.692 RESID 8 (E): CA 58.137 58.137 57.411 0.726 RESID 8 (E): CB 30.965 30.965 30.211 0.754 RESID 8 (E): H 7.924 7.924 7.634 0.290 RESID 9 (Y): N 115.131 115.131 113.568 1.563 RESID 9 (Y): HA 5.066 5.066 4.942 0.124 RESID 9 (Y): CA 53.958 53.958 53.510 0.448 RESID 9 (Y): CB 41.055 41.055 38.094 2.961 RESID 9 (Y): H 7.052 7.052 6.649 0.403 RESID 10 (P): HA 4.708 4.708 4.688 0.020 RESID 10 (P): C 177.384 177.384 177.053 0.331 RESID 10 (P): CA 62.279 62.279 62.038 0.240 RESID 10 (P): CB 33.087 33.087 32.826 0.261 RESID 11 (F): N 125.307 125.307 121.019 4.288 RESID 11 (F): HA 3.883 3.883 4.333 -0.450 RESID 11 (F): C 176.157 176.157 177.359 -1.202 RESID 11 (F): CA 63.156 63.156 62.297 0.859 RESID 11 (F): CB 39.935 39.935 39.223 0.712 RESID 11 (F): H 9.385 9.385 8.716 0.669 RESID 12 (E): N 115.356 115.356 119.839 -4.483 RESID 12 (E): HA 3.857 3.857 3.889 -0.032 RESID 12 (E): C 179.598 179.598 178.461 1.137 RESID 12 (E): CA 60.317 60.317 60.758 -0.441 RESID 12 (E): CB 28.642 28.642 28.645 -0.003 RESID 12 (E): H 9.800 9.800 8.817 0.983 RESID 13 (K): N 118.194 118.194 117.713 0.481 RESID 13 (K): HA 4.246 4.246 3.958 0.288 RESID 13 (K): C 178.804 178.804 178.704 0.100 RESID 13 (K): CA 58.143 58.143 58.720 -0.577 RESID 13 (K): CB 32.770 32.770 31.983 0.787 RESID 13 (K): H 7.160 7.160 8.491 -1.331 RESID 14 (R): N 120.949 120.949 117.406 3.543 RESID 14 (R): HA 3.892 3.892 4.177 -0.285 RESID 14 (R): C 176.858 176.858 178.146 -1.288 RESID 14 (R): CA 61.520 61.520 58.835 2.685 RESID 14 (R): CB 32.840 32.840 30.502 2.338 RESID 14 (R): H 7.686 7.686 8.088 -0.402 RESID 15 (K): N 119.224 119.224 121.920 -2.696 RESID 15 (K): HA 4.449 4.449 4.248 0.201 RESID 15 (K): C 177.796 177.796 178.802 -1.006 RESID 15 (K): CA 57.366 57.366 59.067 -1.701 RESID 15 (K): CB 32.529 32.529 31.972 0.557 RESID 15 (K): H 8.667 8.667 7.952 0.715 RESID 16 (A): N 117.777 117.777 120.493 -2.716 RESID 16 (A): HA 4.164 4.164 4.040 0.124 RESID 16 (A): C 180.641 180.641 179.143 1.498 RESID 16 (A): CA 54.627 54.627 54.679 -0.052 RESID 16 (A): CB 18.114 18.114 18.333 -0.219 RESID 16 (A): H 7.305 7.305 8.501 -1.196 RESID 17 (E): N 119.934 119.934 119.654 0.280 RESID 17 (E): HA 4.695 4.695 4.105 0.590 RESID 17 (E): C 178.339 178.339 178.567 -0.228 RESID 17 (E): CA 58.173 58.173 58.484 -0.311 RESID 17 (E): CB 28.765 28.765 29.298 -0.533 RESID 17 (E): H 7.849 7.849 7.627 0.222 RESID 18 (S): N 117.685 117.685 115.326 2.359 RESID 18 (S): HA 3.542 3.542 3.762 -0.220 RESID 18 (S): C 178.206 178.206 176.982 1.224 RESID 18 (S): CA 62.108 62.108 60.920 1.188 RESID 18 (S): CB 59.839 59.839 62.405 -2.566 RESID 18 (S): H 8.785 8.785 8.429 0.356 RESID 19 (E): N 124.346 124.346 121.447 2.899 RESID 19 (E): HA 3.988 3.988 4.050 -0.062 RESID 19 (E): C 178.788 178.788 178.554 0.234 RESID 19 (E): CA 59.701 59.701 59.002 0.699 RESID 19 (E): CB 29.318 29.318 29.404 -0.086 RESID 19 (E): H 8.052 8.052 7.600 0.452 RESID 20 (R): N 122.089 122.089 118.182 3.907 RESID 20 (R): HA 4.093 4.093 4.176 -0.083 RESID 20 (R): C 179.458 179.458 178.658 0.800 RESID 20 (R): CA 59.500 59.500 58.447 1.053 RESID 20 (R): CB 30.412 30.412 30.530 -0.118 RESID 20 (R): H 7.958 7.958 8.091 -0.133 RESID 21 (I): N 119.893 119.893 119.770 0.123 RESID 21 (I): HA 3.623 3.623 3.780 -0.157 RESID 21 (I): C 176.842 176.842 177.386 -0.544 RESID 21 (I): CA 65.145 65.145 64.697 0.448 RESID 21 (I): CB 38.195 38.195 37.635 0.560 RESID 21 (I): H 8.277 8.277 8.210 0.067 RESID 22 (A): N 121.816 121.816 121.383 0.433 RESID 22 (A): HA 4.071 4.071 4.059 0.012 RESID 22 (A): C 179.199 179.199 177.635 1.564 RESID 22 (A): CA 54.519 54.519 54.314 0.205 RESID 22 (A): CB 18.001 18.001 18.462 -0.461 RESID 22 (A): H 7.962 7.962 7.509 0.453 RESID 23 (D): N 114.866 114.866 117.840 -2.974 RESID 23 (D): HA 4.401 4.401 4.572 -0.171 RESID 23 (D): C 177.324 177.324 178.083 -0.759 RESID 23 (D): CA 56.248 56.248 55.265 0.983 RESID 23 (D): CB 42.193 42.193 41.482 0.711 RESID 23 (D): H 7.368 7.368 7.839 -0.471 RESID 24 (R): N 116.868 116.868 119.429 -2.561 RESID 24 (R): HA 3.922 3.922 3.749 0.173 RESID 24 (R): C 176.266 176.266 176.584 -0.318 RESID 24 (R): CA 57.158 57.158 58.043 -0.885 RESID 24 (R): CB 31.477 31.477 30.721 0.756 RESID 24 (R): H 7.815 7.815 7.979 -0.164 RESID 25 (F): N 116.737 116.737 115.245 1.492 RESID 25 (F): HA 5.084 5.084 4.870 0.214 RESID 25 (F): CA 54.304 54.304 55.115 -0.811 RESID 25 (F): CB 39.026 39.026 39.392 -0.366 RESID 25 (F): H 8.658 8.658 7.788 0.870 RESID 26 (P): HA 4.503 4.503 4.365 0.138 RESID 26 (P): C 177.538 177.538 177.201 0.337 RESID 26 (P): CA 64.394 64.394 64.212 0.182 RESID 26 (P): CB 31.961 31.961 32.036 -0.075 RESID 27 (N): N 114.596 114.596 117.715 -3.119 RESID 27 (N): HA 4.725 4.725 4.786 -0.061 RESID 27 (N): C 174.678 174.678 174.187 0.491 RESID 27 (N): CA 52.868 52.868 52.905 -0.037 RESID 27 (N): CB 38.331 38.331 38.577 -0.246 RESID 27 (N): H 8.537 8.537 8.584 -0.047 RESID 28 (R): N 116.946 116.946 119.290 -2.344 RESID 28 (R): HA 4.769 4.769 4.501 0.268 RESID 28 (R): C 174.469 174.469 174.423 0.046 RESID 28 (R): CA 52.948 52.948 54.442 -1.494 RESID 28 (R): CB 32.941 32.941 33.330 -0.389 RESID 28 (R): H 7.580 7.580 7.211 0.369 RESID 29 (I): N 121.854 121.854 121.287 0.567 RESID 29 (I): HA 4.098 4.098 4.073 0.025 RESID 29 (I): CA 55.558 55.558 57.201 -1.643 RESID 29 (I): CB 38.805 38.805 39.725 -0.920 RESID 29 (I): H 9.262 9.262 8.736 0.526 RESID 30 (P): HA 4.856 4.856 4.641 0.215 RESID 30 (P): C 174.121 174.121 176.442 -2.321 RESID 30 (P): CA 61.705 61.705 62.499 -0.794 RESID 30 (P): CB 30.966 30.966 31.282 -0.316 RESID 31 (V): N 127.197 127.197 120.086 7.111 RESID 31 (V): HA 4.997 4.997 4.843 0.154 RESID 31 (V): C 174.181 174.181 173.900 0.281 RESID 31 (V): CA 60.620 60.620 58.987 1.633 RESID 31 (V): CB 35.645 35.645 35.996 -0.351 RESID 31 (V): H 9.096 9.096 9.104 -0.008 RESID 32 (I): N 127.157 127.157 120.334 6.823 RESID 32 (I): HA 4.917 4.917 4.462 0.455 RESID 32 (I): C 174.991 174.991 175.259 -0.268 RESID 32 (I): CA 56.589 56.589 59.836 -3.247 RESID 32 (I): CB 35.908 35.908 38.498 -2.590 RESID 32 (I): H 8.775 8.775 7.555 1.220 RESID 33 (C): N 129.280 129.280 128.084 1.196 RESID 33 (C): HA 5.559 5.559 4.585 0.974 RESID 33 (C): C 173.218 173.218 173.608 -0.390 RESID 33 (C): CA 57.121 57.121 59.107 -1.986 RESID 33 (C): CB 28.880 28.880 28.311 0.569 RESID 33 (C): H 9.738 9.738 9.254 0.484 RESID 34 (E): N 124.130 124.130 127.230 -3.100 RESID 34 (E): HA 4.977 4.977 4.799 0.178 RESID 34 (E): C 174.190 174.190 173.990 0.200 RESID 34 (E): CA 54.308 54.308 54.525 -0.217 RESID 34 (E): CB 35.281 35.281 33.820 1.461 RESID 34 (E): H 8.531 8.531 8.467 0.064 RESID 35 (K): N 123.562 123.562 124.292 -0.730 RESID 35 (K): HA 3.056 3.056 4.039 -0.983 RESID 35 (K): C 177.452 177.452 176.228 1.224 RESID 35 (K): CA 56.374 56.374 53.888 2.486 RESID 35 (K): CB 32.750 32.750 33.012 -0.262 RESID 35 (K): H 8.949 8.949 8.673 0.276 RESID 36 (A): N 129.494 129.494 129.876 -0.382 RESID 36 (A): HA 4.163 4.163 4.110 0.053 RESID 36 (A): C 178.375 178.375 176.853 1.522 RESID 36 (A): CA 52.702 52.702 52.985 -0.283 RESID 36 (A): CB 18.673 18.673 19.440 -0.767 RESID 36 (A): H 8.561 8.561 7.790 0.771 RESID 37 (E): N 125.115 125.115 118.429 6.686 RESID 37 (E): HA 3.959 3.959 4.146 -0.187 RESID 37 (E): C 177.516 177.516 177.762 -0.246 RESID 37 (E): CA 59.302 59.302 57.413 1.889 RESID 37 (E): CB 30.154 30.154 29.767 0.387 RESID 37 (E): H 8.648 8.648 8.430 0.218 RESID 38 (K): N 115.020 115.020 120.095 -5.075 RESID 38 (K): HA 4.188 4.188 4.064 0.124 RESID 38 (K): C 176.244 176.244 177.442 -1.198 RESID 38 (K): CA 56.564 56.564 57.498 -0.935 RESID 38 (K): CB 31.484 31.484 31.748 -0.264 RESID 38 (K): H 8.494 8.494 8.187 0.307 RESID 39 (S): N 113.091 113.091 113.230 -0.139 RESID 39 (S): HA 4.535 4.535 4.390 0.145 RESID 39 (S): C 174.896 174.896 174.729 0.167 RESID 39 (S): CA 57.985 57.985 59.072 -1.087 RESID 39 (S): CB 65.000 65.000 63.610 1.390 RESID 39 (S): H 7.346 7.346 7.720 -0.374 RESID 40 (D): N 127.375 127.375 121.214 6.161 RESID 40 (D): HA 4.782 4.782 4.724 0.057 RESID 40 (D): C 175.205 175.205 176.280 -1.075 RESID 40 (D): CA 53.549 53.549 53.622 -0.073 RESID 40 (D): CB 39.916 39.916 41.551 -1.635 RESID 40 (D): H 8.744 8.744 8.570 0.174 RESID 41 (I): N 122.943 122.943 118.468 4.475 RESID 41 (I): HA 4.661 4.661 4.460 0.201 RESID 41 (I): CA 59.133 59.133 58.870 0.263 RESID 41 (I): CB 40.534 40.534 38.451 2.083 RESID 41 (I): H 7.649 7.649 7.208 0.441 RESID 42 (P): HA 4.414 4.414 4.544 -0.130 RESID 42 (P): C 175.952 175.952 176.411 -0.459 RESID 42 (P): CA 63.829 63.829 62.421 1.408 RESID 42 (P): CB 32.895 32.895 32.057 0.838 RESID 43 (E): N 120.369 120.369 123.942 -3.573 RESID 43 (E): HA 4.298 4.298 4.132 0.166 RESID 43 (E): C 175.316 175.316 176.535 -1.219 RESID 43 (E): CA 56.400 56.400 56.594 -0.194 RESID 43 (E): CB 31.282 31.282 30.486 0.796 RESID 43 (E): H 8.393 8.393 8.491 -0.098 RESID 44 (I): N 123.670 123.670 125.662 -1.992 RESID 44 (I): HA 4.419 4.419 4.074 0.345 RESID 44 (I): C 174.786 174.786 176.211 -1.425 RESID 44 (I): CA 61.027 61.027 62.239 -1.212 RESID 44 (I): CB 40.509 40.509 39.153 1.356 RESID 44 (I): H 8.067 8.067 8.193 -0.126 RESID 45 (D): N 123.340 123.340 120.928 2.412 RESID 45 (D): HA 4.412 4.412 4.543 -0.131 RESID 45 (D): C 175.494 175.494 175.620 -0.126 RESID 45 (D): CA 55.467 55.467 57.047 -1.579 RESID 45 (D): CB 40.320 40.320 41.616 -1.296 RESID 45 (D): H 8.468 8.468 8.798 -0.330 RESID 46 (K): N 121.295 121.295 115.505 5.790 RESID 46 (K): HA 4.428 4.428 4.762 -0.334 RESID 46 (K): CA 56.020 56.020 54.514 1.506 RESID 46 (K): CB 34.644 34.644 35.465 -0.821 RESID 46 (K): H 7.319 7.319 7.614 -0.295 RESID 47 (R): N 124.949 124.949 119.671 5.278 RESID 47 (R): HA 5.271 5.271 5.038 0.233 RESID 47 (R): C 173.546 173.546 174.660 -1.114 RESID 47 (R): CA 55.581 55.581 55.294 0.287 RESID 47 (R): CB 32.992 32.992 30.522 2.470 RESID 47 (R): H 8.558 8.558 8.225 0.333 RESID 48 (K): N 122.812 122.812 124.207 -1.395 RESID 48 (K): HA 5.030 5.030 4.128 0.902 RESID 48 (K): C 174.301 174.301 173.945 0.356 RESID 48 (K): CA 55.042 55.042 56.087 -1.045 RESID 48 (K): CB 34.065 34.065 33.619 0.446 RESID 48 (K): H 7.440 7.440 8.346 -0.906 RESID 49 (Y): N 124.842 124.842 124.803 0.039 RESID 49 (Y): HA 4.721 4.721 4.666 0.055 RESID 49 (Y): C 173.674 173.674 173.970 -0.296 RESID 49 (Y): CA 57.192 57.192 57.150 0.042 RESID 49 (Y): CB 43.123 43.123 42.434 0.689 RESID 49 (Y): H 9.590 9.590 8.824 0.766 RESID 50 (L): N 124.138 124.138 126.563 -2.425 RESID 50 (L): HA 4.753 4.753 4.772 -0.019 RESID 50 (L): C 176.050 176.050 176.051 -0.001 RESID 50 (L): CA 53.158 53.158 53.344 -0.186 RESID 50 (L): CB 41.155 41.155 41.859 -0.704 RESID 50 (L): H 8.901 8.901 8.595 0.306 RESID 51 (V): N 123.181 123.181 120.412 2.769 RESID 51 (V): HA 3.948 3.948 4.532 -0.584 RESID 51 (V): CA 59.724 59.724 59.196 0.528 RESID 51 (V): CB 33.605 33.605 31.884 1.721 RESID 51 (V): H 8.513 8.513 7.951 0.562 RESID 52 (P): HA 4.305 4.305 4.377 -0.072 RESID 52 (P): C 176.607 176.607 175.955 0.652 RESID 52 (P): CA 63.950 63.950 61.834 2.116 RESID 52 (P): CB 32.163 32.163 32.722 -0.559 RESID 53 (A): N 123.771 123.771 119.505 4.266 RESID 53 (A): HA 3.720 3.720 4.182 -0.462 RESID 53 (A): C 176.409 176.409 176.994 -0.585 RESID 53 (A): CA 54.742 54.742 52.627 2.115 RESID 53 (A): CB 18.948 18.948 19.499 -0.551 RESID 53 (A): H 7.926 7.926 8.272 -0.346 RESID 54 (D): N 111.152 111.152 117.778 -6.626 RESID 54 (D): HA 4.621 4.621 4.614 0.007 RESID 54 (D): C 175.823 175.823 176.633 -0.810 RESID 54 (D): CA 52.744 52.744 53.900 -1.156 RESID 54 (D): CB 39.861 39.861 41.997 -2.136 RESID 54 (D): H 8.106 8.106 8.031 0.075 RESID 55 (L): N 121.263 121.263 120.685 0.578 RESID 55 (L): HA 4.351 4.351 4.252 0.099 RESID 55 (L): C 177.459 177.459 176.629 0.830 RESID 55 (L): CA 55.472 55.472 56.418 -0.946 RESID 55 (L): CB 43.593 43.593 42.486 1.107 RESID 55 (L): H 7.295 7.295 7.800 -0.505 RESID 56 (T): N 114.222 114.222 109.543 4.679 RESID 56 (T): HA 5.233 5.233 4.553 0.680 RESID 56 (T): C 176.538 176.538 175.382 1.156 RESID 56 (T): CA 60.318 60.318 60.206 0.112 RESID 56 (T): CB 71.303 71.303 71.840 -0.537 RESID 56 (T): H 8.476 8.476 8.076 0.400 RESID 57 (V): N 122.331 122.331 121.423 0.908 RESID 57 (V): HA 3.738 3.738 3.969 -0.231 RESID 57 (V): C 178.743 178.743 178.040 0.703 RESID 57 (V): CA 66.797 66.797 66.585 0.212 RESID 57 (V): CB 31.801 31.801 32.018 -0.217 RESID 57 (V): H 8.806 8.806 8.289 0.517 RESID 58 (G): N 105.470 105.470 104.763 0.707 RESID 58 (G): C 176.924 176.924 175.787 1.137 RESID 58 (G): CA 47.317 47.317 46.947 0.371 RESID 58 (G): H 9.381 9.381 8.049 1.332 RESID 59 (Q): N 121.492 121.492 118.983 2.509 RESID 59 (Q): HA 4.166 4.166 4.487 -0.321 RESID 59 (Q): C 178.605 178.605 177.757 0.848 RESID 59 (Q): CA 58.764 58.764 57.181 1.583 RESID 59 (Q): CB 29.129 29.129 29.478 -0.349 RESID 59 (Q): H 8.027 8.027 7.609 0.418 RESID 60 (F): N 122.595 122.595 121.606 0.989 RESID 60 (F): HA 4.291 4.291 4.296 -0.005 RESID 60 (F): C 176.690 176.690 176.928 -0.238 RESID 60 (F): CA 61.502 61.502 59.894 1.608 RESID 60 (F): CB 39.155 39.155 39.365 -0.210 RESID 60 (F): H 8.522 8.522 8.310 0.212 RESID 61 (V): N 118.720 118.720 118.906 -0.186 RESID 61 (V): HA 3.070 3.070 3.191 -0.121 RESID 61 (V): C 176.872 176.872 177.017 -0.145 RESID 61 (V): CA 67.040 67.040 66.619 0.421 RESID 61 (V): CB 31.119 31.119 31.384 -0.265 RESID 61 (V): H 8.705 8.705 8.576 0.129 RESID 62 (Y): N 118.462 118.462 117.988 0.474 RESID 62 (Y): HA 3.987 3.987 4.105 -0.118 RESID 62 (Y): C 177.325 177.325 175.734 1.591 RESID 62 (Y): CA 61.685 61.685 60.361 1.324 RESID 62 (Y): CB 37.906 37.906 37.727 0.179 RESID 62 (Y): H 7.373 7.373 8.131 -0.758 RESID 63 (V): N 119.137 119.137 117.481 1.656 RESID 63 (V): HA 3.342 3.342 3.265 0.077 RESID 63 (V): C 178.326 178.326 177.425 0.901 RESID 63 (V): CA 66.615 66.615 64.447 2.168 RESID 63 (V): CB 31.157 31.157 31.874 -0.717 RESID 63 (V): H 7.376 7.376 7.396 -0.020 RESID 64 (I): N 118.858 118.858 118.970 -0.112 RESID 64 (I): HA 3.279 3.279 3.570 -0.291 RESID 64 (I): C 177.653 177.653 178.079 -0.426 RESID 64 (I): CA 63.682 63.682 61.887 1.795 RESID 64 (I): CB 36.150 36.150 35.648 0.502 RESID 64 (I): H 7.366 7.366 6.722 0.644 RESID 65 (R): N 118.729 118.729 118.355 0.374 RESID 65 (R): HA 3.397 3.397 4.053 -0.656 RESID 65 (R): C 178.284 178.284 177.599 0.685 RESID 65 (R): CA 60.078 60.078 57.239 2.839 RESID 65 (R): CB 30.022 30.022 29.888 0.134 RESID 65 (R): H 8.463 8.463 8.426 0.037 RESID 66 (K): N 116.643 116.643 119.300 -2.657 RESID 66 (K): HA 3.951 3.951 4.149 -0.198 RESID 66 (K): C 178.989 178.989 178.297 0.692 RESID 66 (K): CA 58.347 58.347 58.542 -0.195 RESID 66 (K): CB 31.938 31.938 32.564 -0.626 RESID 66 (K): H 7.536 7.536 7.824 -0.288 RESID 67 (R): N 119.051 119.051 119.592 -0.541 RESID 67 (R): HA 4.104 4.104 4.060 0.044 RESID 67 (R): C 178.122 178.122 178.529 -0.407 RESID 67 (R): CA 58.182 58.182 58.744 -0.562 RESID 67 (R): CB 30.273 30.273 30.200 0.073 RESID 67 (R): H 7.783 7.783 7.604 0.179 RESID 68 (I): N 112.456 112.456 113.180 -0.724 RESID 68 (I): HA 4.223 4.223 3.952 0.271 RESID 68 (I): C 174.568 174.568 175.536 -0.968 RESID 68 (I): CA 61.502 61.502 61.772 -0.270 RESID 68 (I): CB 38.643 38.643 37.923 0.720 RESID 68 (I): H 7.675 7.675 7.227 0.448 RESID 69 (M): N 118.509 118.509 112.321 6.188 RESID 69 (M): HA 3.982 3.982 4.172 -0.190 RESID 69 (M): C 175.482 175.482 175.056 0.426 RESID 69 (M): CA 55.811 55.811 55.602 0.209 RESID 69 (M): CB 29.392 29.392 30.289 -0.897 RESID 69 (M): H 7.805 7.805 7.529 0.276 RESID 70 (L): N 121.952 121.952 120.966 0.986 RESID 70 (L): HA 4.603 4.603 4.274 0.329 RESID 70 (L): CA 52.560 52.560 54.785 -2.225 RESID 70 (L): CB 44.045 44.045 41.581 2.463 RESID 70 (L): H 7.493 7.493 8.029 -0.536 RESID 71 (P): HA 4.678 4.678 4.814 -0.136 RESID 71 (P): CA 62.124 62.124 61.093 1.031 RESID 71 (P): CB 31.307 31.307 31.032 0.275 RESID 72 (P): HA 4.123 4.123 4.390 -0.267 RESID 72 (P): C 177.052 177.052 176.631 0.421 RESID 72 (P): CA 64.924 64.924 64.226 0.698 RESID 72 (P): CB 32.049 32.049 32.071 -0.022 RESID 73 (E): N 115.091 115.091 115.922 -0.831 RESID 73 (E): HA 4.181 4.181 4.359 -0.178 RESID 73 (E): C 176.459 176.459 176.523 -0.064 RESID 73 (E): CA 57.774 57.774 56.285 1.489 RESID 73 (E): CB 28.321 28.321 29.012 -0.691 RESID 73 (E): H 9.065 9.065 8.576 0.489 RESID 74 (K): N 121.755 121.755 119.252 2.503 RESID 74 (K): HA 4.520 4.520 4.611 -0.091 RESID 74 (K): C 174.789 174.789 174.325 0.464 RESID 74 (K): CA 54.789 54.789 54.815 -0.026 RESID 74 (K): CB 32.882 32.882 36.213 -3.331 RESID 74 (K): H 7.797 7.797 7.546 0.251 RESID 75 (A): N 127.848 127.848 120.761 7.087 RESID 75 (A): HA 4.072 4.072 4.602 -0.530 RESID 75 (A): C 175.710 175.710 175.105 0.605 RESID 75 (A): CA 52.226 52.226 51.216 1.010 RESID 75 (A): CB 20.956 20.956 21.545 -0.589 RESID 75 (A): H 8.410 8.410 8.341 0.069 RESID 76 (I): N 114.298 114.298 119.332 -5.034 RESID 76 (I): HA 4.593 4.593 4.783 -0.190 RESID 76 (I): C 172.379 172.379 173.613 -1.234 RESID 76 (I): CA 59.699 59.699 61.076 -1.377 RESID 76 (I): CB 41.218 41.218 41.511 -0.293 RESID 76 (I): H 7.193 7.193 7.831 -0.638 RESID 77 (F): N 124.094 124.094 124.961 -0.867 RESID 77 (F): HA 4.556 4.556 4.911 -0.355 RESID 77 (F): C 174.359 174.359 174.582 -0.223 RESID 77 (F): CA 56.596 56.596 56.681 -0.085 RESID 77 (F): CB 42.370 42.370 42.945 -0.575 RESID 77 (F): H 8.931 8.931 9.280 -0.349 RESID 78 (I): N 117.724 117.724 121.044 -3.320 RESID 78 (I): HA 5.233 5.233 5.224 0.009 RESID 78 (I): C 173.334 173.334 175.452 -2.118 RESID 78 (I): CA 58.130 58.130 60.615 -2.485 RESID 78 (I): CB 39.360 39.360 39.180 0.180 RESID 78 (I): H 8.025 8.025 8.741 -0.716 RESID 79 (F): N 121.084 121.084 122.580 -1.496 RESID 79 (F): HA 5.365 5.365 5.101 0.264 RESID 79 (F): C 176.270 176.270 174.286 1.984 RESID 79 (F): CA 55.948 55.948 57.185 -1.237 RESID 79 (F): CB 42.763 42.763 43.363 -0.600 RESID 79 (F): H 9.210 9.210 9.063 0.147 RESID 80 (V): N 117.974 117.974 122.947 -4.973 RESID 80 (V): HA 4.520 4.520 4.542 -0.022 RESID 80 (V): C 175.699 175.699 175.413 0.286 RESID 80 (V): CA 60.484 60.484 61.568 -1.084 RESID 80 (V): CB 34.263 34.263 32.993 1.270 RESID 80 (V): H 8.832 8.832 9.109 -0.277 RESID 81 (N): N 127.615 127.615 125.041 2.574 RESID 81 (N): HA 4.339 4.339 4.394 -0.055 RESID 81 (N): C 174.036 174.036 174.709 -0.673 RESID 81 (N): CA 55.231 55.231 54.477 0.754 RESID 81 (N): CB 37.408 37.408 37.250 0.158 RESID 81 (N): H 9.689 9.689 9.247 0.442 RESID 82 (D): N 112.699 112.699 111.679 1.020 RESID 82 (D): HA 4.135 4.135 4.380 -0.245 RESID 82 (D): C 174.560 174.560 174.916 -0.356 RESID 82 (D): CA 55.638 55.638 55.300 0.338 RESID 82 (D): CB 39.564 39.564 39.516 0.048 RESID 82 (D): H 8.772 8.772 8.544 0.228 RESID 83 (T): N 112.567 112.567 114.464 -1.897 RESID 83 (T): HA 4.715 4.715 4.500 0.215 RESID 83 (T): C 172.200 172.200 172.812 -0.612 RESID 83 (T): CA 60.868 60.868 61.317 -0.449 RESID 83 (T): CB 72.206 72.206 71.315 0.891 RESID 83 (T): H 8.080 8.080 7.297 0.783 RESID 84 (L): N 125.810 125.810 128.928 -3.118 RESID 84 (L): HA 5.127 5.127 4.691 0.436 RESID 84 (L): CA 51.927 51.927 51.675 0.252 RESID 84 (L): CB 42.779 42.779 43.140 -0.361 RESID 84 (L): H 8.520 8.520 8.525 -0.005 RESID 85 (P): HA 4.835 4.835 4.755 0.080 RESID 85 (P): CA 60.910 60.910 61.272 -0.362 RESID 85 (P): CB 30.852 30.852 31.131 -0.279 RESID 86 (P): HA 4.577 4.577 4.522 0.055 RESID 86 (P): C 177.830 177.830 176.727 1.103 RESID 86 (P): CA 62.424 62.424 62.551 -0.127 RESID 86 (P): CB 31.910 31.910 32.227 -0.317 RESID 87 (T): N 114.642 114.642 107.294 7.348 RESID 87 (T): HA 3.802 3.802 4.368 -0.566 RESID 87 (T): C 175.702 175.702 175.798 -0.096 RESID 87 (T): CA 65.079 65.079 64.105 0.975 RESID 87 (T): CB 68.818 68.818 69.026 -0.208 RESID 87 (T): H 8.291 8.291 8.031 0.260 RESID 88 (A): N 119.706 119.706 122.992 -3.286 RESID 88 (A): HA 4.420 4.420 4.317 0.103 RESID 88 (A): C 177.690 177.690 178.140 -0.450 RESID 88 (A): CA 52.118 52.118 52.185 -0.068 RESID 88 (A): CB 19.334 19.334 17.529 1.805 RESID 88 (A): H 8.031 8.031 8.088 -0.057 RESID 89 (A): N 120.388 120.388 122.298 -1.910 RESID 89 (A): HA 4.179 4.179 4.256 -0.077 RESID 89 (A): C 176.520 176.520 176.506 0.014 RESID 89 (A): CA 52.454 52.454 51.057 1.397 RESID 89 (A): CB 19.301 19.301 17.036 2.265 RESID 89 (A): H 7.465 7.465 8.127 -0.662 RESID 90 (L): N 119.307 119.307 122.324 -3.017 RESID 90 (L): HA 4.490 4.490 4.105 0.385 RESID 90 (L): C 179.555 179.555 178.372 1.183 RESID 90 (L): CA 54.578 54.578 56.090 -1.512 RESID 90 (L): CB 42.689 42.689 41.493 1.196 RESID 90 (L): H 8.458 8.458 8.333 0.125 RESID 91 (M): N 121.586 121.586 124.150 -2.564 RESID 91 (M): HA 4.231 4.231 3.925 0.306 RESID 91 (M): C 178.860 178.860 178.417 0.443 RESID 91 (M): CA 56.938 56.938 57.875 -0.937 RESID 91 (M): CB 29.372 29.372 30.776 -1.405 RESID 91 (M): H 9.203 9.203 8.088 1.115 RESID 92 (S): N 112.826 112.826 115.291 -2.465 RESID 92 (S): HA 3.978 3.978 4.112 -0.134 RESID 92 (S): C 176.318 176.318 176.446 -0.128 RESID 92 (S): CA 60.871 60.871 61.105 -0.234 RESID 92 (S): CB 61.575 61.575 62.494 -0.919 RESID 92 (S): H 8.717 8.717 8.403 0.314 RESID 93 (A): N 126.735 126.735 123.426 3.309 RESID 93 (A): HA 4.357 4.357 4.170 0.187 RESID 93 (A): C 180.789 180.789 178.708 2.081 RESID 93 (A): CA 54.841 54.841 54.391 0.450 RESID 93 (A): CB 18.603 18.603 18.507 0.096 RESID 93 (A): H 7.058 7.058 8.043 -0.985 RESID 94 (I): N 118.720 118.720 117.264 1.456 RESID 94 (I): HA 4.063 4.063 3.937 0.126 RESID 94 (I): C 178.326 178.326 177.205 1.121 RESID 94 (I): CA 62.755 62.755 62.752 0.003 RESID 94 (I): CB 36.410 36.410 38.265 -1.855 RESID 94 (I): H 7.872 7.872 7.685 0.187 RESID 95 (Y): N 120.697 120.697 119.699 0.998 RESID 95 (Y): HA 4.007 4.007 4.256 -0.249 RESID 95 (Y): C 176.022 176.022 176.048 -0.026 RESID 95 (Y): CA 62.187 62.187 59.908 2.279 RESID 95 (Y): CB 39.093 39.093 38.760 0.333 RESID 95 (Y): H 8.841 8.841 8.487 0.354 RESID 96 (Q): N 114.982 114.982 117.686 -2.704 RESID 96 (Q): HA 3.778 3.778 4.376 -0.598 RESID 96 (Q): C 177.250 177.250 176.020 1.230 RESID 96 (Q): CA 58.719 58.719 56.691 2.028 RESID 96 (Q): CB 28.286 28.286 29.393 -1.107 RESID 96 (Q): H 7.757 7.757 7.790 -0.033 RESID 97 (E): N 114.340 114.340 117.361 -3.021 RESID 97 (E): HA 4.099 4.099 4.320 -0.221 RESID 97 (E): C 178.140 178.140 176.869 1.271 RESID 97 (E): CA 57.886 57.886 56.652 1.234 RESID 97 (E): CB 31.589 31.589 31.232 0.357 RESID 97 (E): H 7.117 7.117 7.565 -0.448 RESID 98 (H): N 113.377 113.377 117.031 -3.654 RESID 98 (H): HA 4.829 4.829 4.850 -0.021 RESID 98 (H): C 175.856 175.856 173.878 1.978 RESID 98 (H): CA 56.738 56.738 54.335 2.403 RESID 98 (H): CB 32.930 32.930 31.350 1.580 RESID 98 (H): H 8.247 8.247 7.864 0.383 RESID 99 (K): N 120.905 120.905 119.407 1.498 RESID 99 (K): HA 3.994 3.994 3.862 0.132 RESID 99 (K): C 174.832 174.832 176.029 -1.197 RESID 99 (K): CA 57.693 57.693 56.422 1.271 RESID 99 (K): CB 31.703 31.703 32.488 -0.785 RESID 99 (K): H 8.065 8.065 7.575 0.490 RESID 100 (D): N 124.188 124.188 120.746 3.442 RESID 100 (D): HA 4.765 4.765 4.893 -0.128 RESID 100 (D): C 177.692 177.692 176.640 1.052 RESID 100 (D): CA 54.030 54.030 51.631 2.399 RESID 100 (D): CB 43.429 43.429 43.194 0.235 RESID 100 (D): H 9.027 9.027 7.830 1.197 RESID 101 (K): N 125.898 125.898 118.766 7.132 RESID 101 (K): HA 4.239 4.239 4.248 -0.009 RESID 101 (K): C 178.053 178.053 176.750 1.303 RESID 101 (K): CA 59.482 59.482 59.200 0.282 RESID 101 (K): CB 32.821 32.821 32.887 -0.066 RESID 101 (K): H 8.678 8.678 8.841 -0.163 RESID 102 (D): N 119.326 119.326 113.543 5.783 RESID 102 (D): HA 4.127 4.127 4.441 -0.314 RESID 102 (D): C 176.833 176.833 176.803 0.030 RESID 102 (D): CA 54.666 54.666 53.855 0.811 RESID 102 (D): CB 39.848 39.848 40.708 -0.860 RESID 102 (D): H 10.276 10.276 8.466 1.810 RESID 103 (G): N 106.059 106.059 108.349 -2.290 RESID 103 (G): C 174.655 174.655 174.798 -0.143 RESID 103 (G): CA 45.319 45.319 45.635 -0.316 RESID 103 (G): H 8.173 8.173 7.730 0.443 RESID 104 (F): N 121.781 121.781 121.566 0.215 RESID 104 (F): HA 4.682 4.682 4.530 0.152 RESID 104 (F): C 174.830 174.830 176.331 -1.501 RESID 104 (F): CA 59.377 59.377 59.303 0.074 RESID 104 (F): CB 39.938 39.938 39.207 0.731 RESID 104 (F): H 9.600 9.600 7.573 2.027 RESID 105 (L): N 119.929 119.929 123.420 -3.491 RESID 105 (L): HA 4.897 4.897 4.303 0.594 RESID 105 (L): C 173.947 173.947 176.322 -2.375 RESID 105 (L): CA 53.463 53.463 54.132 -0.669 RESID 105 (L): CB 45.066 45.066 43.210 1.856 RESID 105 (L): H 8.376 8.376 8.663 -0.287 RESID 106 (Y): N 127.637 127.637 122.098 5.539 RESID 106 (Y): HA 4.992 4.992 4.719 0.273 RESID 106 (Y): C 176.099 176.099 174.787 1.312 RESID 106 (Y): CA 58.893 58.893 57.268 1.625 RESID 106 (Y): CB 38.140 38.140 38.160 -0.020 RESID 106 (Y): H 9.124 9.124 8.491 0.633 RESID 107 (V): N 121.630 121.630 122.438 -0.808 RESID 107 (V): HA 5.135 5.135 4.734 0.401 RESID 107 (V): C 175.722 175.722 175.089 0.633 RESID 107 (V): CA 59.587 59.587 59.817 -0.230 RESID 107 (V): CB 34.787 34.787 34.643 0.144 RESID 107 (V): H 9.560 9.560 8.455 1.105 RESID 108 (T): N 119.845 119.845 117.891 1.954 RESID 108 (T): HA 6.155 6.155 5.522 0.633 RESID 108 (T): C 174.158 174.158 173.056 1.102 RESID 108 (T): CA 59.869 59.869 61.518 -1.649 RESID 108 (T): CB 72.268 72.268 72.150 0.118 RESID 108 (T): H 9.061 9.061 8.147 0.914 RESID 109 (Y): N 119.706 119.706 120.668 -0.962 RESID 109 (Y): HA 6.332 6.332 5.913 0.419 RESID 109 (Y): C 173.366 173.366 173.290 0.076 RESID 109 (Y): CA 54.655 54.655 55.252 -0.598 RESID 109 (Y): CB 42.250 42.250 41.538 0.712 RESID 109 (Y): H 8.461 8.461 9.155 -0.694 RESID 110 (S): N 112.907 112.907 117.389 -4.482 RESID 110 (S): HA 4.745 4.745 4.919 -0.174 RESID 110 (S): C 173.692 173.692 174.826 -1.134 RESID 110 (S): CA 56.044 56.044 55.642 0.402 RESID 110 (S): CB 66.177 66.177 65.996 0.182 RESID 110 (S): H 9.089 9.089 9.156 -0.067 RESID 111 (G): N 111.054 111.054 110.013 1.041 RESID 111 (G): C 173.331 173.331 173.614 -0.283 RESID 111 (G): CA 45.341 45.341 45.173 0.168 RESID 111 (G): H 8.443 8.443 9.061 -0.618 RESID 112 (E): N 118.801 118.801 119.303 -0.502 RESID 112 (E): HA 4.660 4.660 4.516 0.144 RESID 112 (E): C 174.538 174.538 175.306 -0.768 RESID 112 (E): CA 55.642 55.642 54.833 0.809 RESID 112 (E): CB 32.930 32.930 31.207 1.723 RESID 112 (E): H 8.413 8.413 7.567 0.846 RESID 113 (N): N 118.152 118.152 121.247 -3.095 RESID 113 (N): HA 4.187 4.187 4.209 -0.022 RESID 113 (N): C 175.011 175.011 174.836 0.175 RESID 113 (N): CA 51.910 51.910 53.969 -2.059 RESID 113 (N): CB 36.865 36.865 38.304 -1.439 RESID 113 (N): H 8.207 8.207 8.564 -0.357 RESID 114 (T): N 112.887 112.887 112.282 0.605 RESID 114 (T): HA 4.190 4.190 3.765 0.425 RESID 114 (T): C 173.575 173.575 173.326 0.249 RESID 114 (T): CA 61.149 61.149 61.745 -0.596 RESID 114 (T): CB 69.859 69.859 69.833 0.026 RESID 114 (T): H 7.411 7.411 7.564 -0.153 RESID 115 (F): N 121.474 121.474 116.652 4.822 RESID 115 (F): HA 4.451 4.451 4.483 -0.032 RESID 115 (F): C 175.078 175.078 173.885 1.193 RESID 115 (F): CA 57.681 57.681 55.994 1.687 RESID 115 (F): CB 39.569 39.569 38.394 1.175 RESID 115 (F): H 8.021 8.021 7.357 0.664 N HA C CA CB H RESID 2 (K): 4.439 -0.644 0.297 0.303 -0.929 -0.038 RESID 3 (S): 2.558 -0.594 1.163 0.118 -0.472 0.604 RESID 4 (T): 13.670 -0.016 -0.138 -0.396 0.596 1.513 RESID 5 (F): 0.558 0.027 1.195 1.883 1.705 0.189 RESID 6 (K): -1.778 -0.194 1.503 2.699 0.715 0.282 RESID 7 (S): -1.006 -0.097 0.101 0.307 0.692 0.284 RESID 8 (E): 2.069 -0.340 0.692 0.726 0.754 0.290 RESID 9 (Y): 1.563 0.124 ----- 0.448 2.961 0.403 RESID 10 (P): ----- 0.020 0.331 0.240 0.261 ----- RESID 11 (F): 4.288 -0.450 -1.202 0.859 0.712 0.669 RESID 12 (E): -4.483 -0.032 1.137 -0.441 -0.003 0.983 RESID 13 (K): 0.481 0.288 0.100 -0.577 0.787 -1.331 RESID 14 (R): 3.543 -0.285 -1.288 2.685 2.338 -0.402 RESID 15 (K): -2.696 0.201 -1.006 -1.701 0.557 0.715 RESID 16 (A): -2.716 0.124 1.498 -0.052 -0.219 -1.196 RESID 17 (E): 0.280 0.590 -0.228 -0.311 -0.533 0.222 RESID 18 (S): 2.359 -0.220 1.224 1.188 -2.566 0.356 RESID 19 (E): 2.899 -0.062 0.234 0.699 -0.086 0.452 RESID 20 (R): 3.907 -0.083 0.800 1.053 -0.118 -0.133 RESID 21 (I): 0.123 -0.157 -0.544 0.448 0.560 0.067 RESID 22 (A): 0.433 0.012 1.564 0.205 -0.461 0.453 RESID 23 (D): -2.974 -0.171 -0.759 0.983 0.711 -0.471 RESID 24 (R): -2.561 0.173 -0.318 -0.885 0.756 -0.164 RESID 25 (F): 1.492 0.214 ----- -0.811 -0.366 0.870 RESID 26 (P): ----- 0.138 0.337 0.182 -0.075 ----- RESID 27 (N): -3.119 -0.061 0.491 -0.037 -0.246 -0.047 RESID 28 (R): -2.344 0.268 0.046 -1.494 -0.389 0.369 RESID 29 (I): 0.567 0.025 ----- -1.643 -0.920 0.526 RESID 30 (P): ----- 0.215 -2.321 -0.794 -0.316 ----- RESID 31 (V): 7.111 0.154 0.281 1.633 -0.351 -0.008 RESID 32 (I): 6.823 0.455 -0.268 -3.247 -2.590 1.220 RESID 33 (C): 1.196 0.974 -0.390 -1.986 0.569 0.484 RESID 34 (E): -3.100 0.178 0.200 -0.217 1.461 0.064 RESID 35 (K): -0.730 -0.983 1.224 2.486 -0.262 0.276 RESID 36 (A): -0.382 0.053 1.522 -0.283 -0.767 0.771 RESID 37 (E): 6.686 -0.187 -0.246 1.889 0.387 0.218 RESID 38 (K): -5.075 0.124 -1.198 -0.935 -0.264 0.307 RESID 39 (S): -0.139 0.145 0.167 -1.087 1.390 -0.374 RESID 40 (D): 6.161 0.057 -1.075 -0.073 -1.635 0.174 RESID 41 (I): 4.475 0.201 ----- 0.263 2.083 0.441 RESID 42 (P): ----- -0.130 -0.459 1.408 0.838 ----- RESID 43 (E): -3.573 0.166 -1.219 -0.194 0.796 -0.098 RESID 44 (I): -1.992 0.345 -1.425 -1.212 1.356 -0.126 RESID 45 (D): 2.412 -0.131 -0.126 -1.579 -1.296 -0.330 RESID 46 (K): 5.790 -0.334 ----- 1.506 -0.821 -0.295 RESID 47 (R): 5.278 0.233 -1.114 0.287 2.470 0.333 RESID 48 (K): -1.395 0.902 0.356 -1.045 0.446 -0.906 RESID 49 (Y): 0.039 0.055 -0.296 0.042 0.689 0.766 RESID 50 (L): -2.425 -0.019 -0.001 -0.186 -0.704 0.306 RESID 51 (V): 2.769 -0.584 ----- 0.528 1.721 0.562 RESID 52 (P): ----- -0.072 0.652 2.116 -0.559 ----- RESID 53 (A): 4.266 -0.462 -0.585 2.115 -0.551 -0.346 RESID 54 (D): -6.626 0.007 -0.810 -1.156 -2.136 0.075 RESID 55 (L): 0.578 0.099 0.830 -0.946 1.107 -0.505 RESID 56 (T): 4.679 0.680 1.156 0.112 -0.537 0.400 RESID 57 (V): 0.908 -0.231 0.703 0.212 -0.217 0.517 RESID 58 (G): 0.707 ----- 1.137 0.371 ----- 1.332 RESID 59 (Q): 2.509 -0.321 0.848 1.583 -0.349 0.418 RESID 60 (F): 0.989 -0.005 -0.238 1.608 -0.210 0.212 RESID 61 (V): -0.186 -0.121 -0.145 0.421 -0.265 0.129 RESID 62 (Y): 0.474 -0.118 1.591 1.324 0.179 -0.758 RESID 63 (V): 1.656 0.077 0.901 2.168 -0.717 -0.020 RESID 64 (I): -0.112 -0.291 -0.426 1.795 0.502 0.644 RESID 65 (R): 0.374 -0.656 0.685 2.839 0.134 0.037 RESID 66 (K): -2.657 -0.198 0.692 -0.195 -0.626 -0.288 RESID 67 (R): -0.541 0.044 -0.407 -0.562 0.073 0.179 RESID 68 (I): -0.724 0.271 -0.968 -0.270 0.720 0.448 RESID 69 (M): 6.188 -0.190 0.426 0.209 -0.897 0.276 RESID 70 (L): 0.986 0.329 ----- -2.225 2.463 -0.536 RESID 71 (P): ----- -0.136 ----- 1.031 0.275 ----- RESID 72 (P): ----- -0.267 0.421 0.698 -0.022 ----- RESID 73 (E): -0.831 -0.178 -0.064 1.489 -0.691 0.489 RESID 74 (K): 2.503 -0.091 0.464 -0.026 -3.331 0.251 RESID 75 (A): 7.087 -0.530 0.605 1.010 -0.589 0.069 RESID 76 (I): -5.034 -0.190 -1.234 -1.377 -0.293 -0.638 RESID 77 (F): -0.867 -0.355 -0.223 -0.085 -0.575 -0.349 RESID 78 (I): -3.320 0.009 -2.118 -2.485 0.180 -0.716 RESID 79 (F): -1.496 0.264 1.984 -1.237 -0.600 0.147 RESID 80 (V): -4.973 -0.022 0.286 -1.084 1.270 -0.277 RESID 81 (N): 2.574 -0.055 -0.673 0.754 0.158 0.442 RESID 82 (D): 1.020 -0.245 -0.356 0.338 0.048 0.228 RESID 83 (T): -1.897 0.215 -0.612 -0.449 0.891 0.783 RESID 84 (L): -3.118 0.436 ----- 0.252 -0.361 -0.005 RESID 85 (P): ----- 0.080 ----- -0.362 -0.279 ----- RESID 86 (P): ----- 0.055 1.103 -0.127 -0.317 ----- RESID 87 (T): 7.348 -0.566 -0.096 0.975 -0.208 0.260 RESID 88 (A): -3.286 0.103 -0.450 -0.068 1.805 -0.057 RESID 89 (A): -1.910 -0.077 0.014 1.397 2.265 -0.662 RESID 90 (L): -3.017 0.385 1.183 -1.512 1.196 0.125 RESID 91 (M): -2.564 0.306 0.443 -0.937 -1.405 1.115 RESID 92 (S): -2.465 -0.134 -0.128 -0.234 -0.919 0.314 RESID 93 (A): 3.309 0.187 2.081 0.450 0.096 -0.985 RESID 94 (I): 1.456 0.126 1.121 0.003 -1.855 0.187 RESID 95 (Y): 0.998 -0.249 -0.026 2.279 0.333 0.354 RESID 96 (Q): -2.704 -0.598 1.230 2.028 -1.107 -0.033 RESID 97 (E): -3.021 -0.221 1.271 1.234 0.357 -0.448 RESID 98 (H): -3.654 -0.021 1.978 2.403 1.580 0.383 RESID 99 (K): 1.498 0.132 -1.197 1.271 -0.785 0.490 RESID 100 (D): 3.442 -0.128 1.052 2.399 0.235 1.197 RESID 101 (K): 7.132 -0.009 1.303 0.282 -0.066 -0.163 RESID 102 (D): 5.783 -0.314 0.030 0.811 -0.860 1.810 RESID 103 (G): -2.290 ----- -0.143 -0.316 ----- 0.443 RESID 104 (F): 0.215 0.152 -1.501 0.074 0.731 2.027 RESID 105 (L): -3.491 0.594 -2.375 -0.669 1.856 -0.287 RESID 106 (Y): 5.539 0.273 1.312 1.625 -0.020 0.633 RESID 107 (V): -0.808 0.401 0.633 -0.230 0.144 1.105 RESID 108 (T): 1.954 0.633 1.102 -1.649 0.118 0.914 RESID 109 (Y): -0.962 0.419 0.076 -0.598 0.712 -0.694 RESID 110 (S): -4.482 -0.174 -1.134 0.402 0.182 -0.067 RESID 111 (G): 1.041 ----- -0.283 0.168 ----- -0.618 RESID 112 (E): -0.502 0.144 -0.768 0.809 1.723 0.846 RESID 113 (N): -3.095 -0.022 0.175 -2.059 -1.439 -0.357 RESID 114 (T): 0.605 0.425 0.249 -0.596 0.026 -0.153 RESID 115 (F): 4.822 -0.032 1.193 1.687 1.175 0.664 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 106 Average Difference: -0.628 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 118 Average Difference: -0.011 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 105 Average Difference: -0.154 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 115 Average Difference: -0.229 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 112 Average Difference: -0.070 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 106 Average Difference: -0.187 +/- 0.586 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 122.410 122.410 118.959 3.451 RESID 1 (M): HA 4.455 4.455 4.503 -0.048 RESID 1 (M): C 175.655 175.655 176.004 -0.349 RESID 1 (M): CA 55.438 55.438 56.071 -0.633 RESID 1 (M): CB 33.126 33.126 33.889 -0.763 RESID 1 (M): H 8.425 8.425 7.377 1.048 RESID 2 (K): N 123.656 123.656 118.057 5.599 RESID 2 (K): HA 4.326 4.326 4.424 -0.098 RESID 2 (K): C 176.266 176.266 176.199 0.067 RESID 2 (K): CA 56.348 56.348 56.053 0.295 RESID 2 (K): CB 33.219 33.219 33.980 -0.760 RESID 2 (K): H 8.512 8.512 8.352 0.160 RESID 3 (S): N 118.350 118.350 114.584 3.766 RESID 3 (S): HA 4.631 4.631 4.469 0.162 RESID 3 (S): C 175.421 175.421 174.602 0.819 RESID 3 (S): CA 57.629 57.629 58.299 -0.670 RESID 3 (S): CB 64.079 64.079 64.157 -0.078 RESID 3 (S): H 8.426 8.426 7.780 0.646 RESID 4 (T): N 127.775 127.775 109.109 18.666 RESID 4 (T): HA 4.482 4.482 4.416 0.066 RESID 4 (T): C 174.680 174.680 174.665 0.015 RESID 4 (T): CA 62.001 62.001 62.219 -0.218 RESID 4 (T): CB 70.137 70.137 69.326 0.811 RESID 4 (T): H 9.971 9.971 8.200 1.771 RESID 5 (F): N 123.021 123.021 122.539 0.482 RESID 5 (F): HA 4.125 4.125 4.140 -0.015 RESID 5 (F): C 177.064 177.064 176.157 0.907 RESID 5 (F): CA 63.041 63.041 61.276 1.765 RESID 5 (F): CB 40.828 40.828 39.081 1.747 RESID 5 (F): H 8.863 8.863 8.725 0.138 RESID 6 (K): N 114.006 114.006 114.300 -0.294 RESID 6 (K): HA 3.916 3.916 3.977 -0.061 RESID 6 (K): C 177.535 177.535 176.293 1.242 RESID 6 (K): CA 60.026 60.026 57.589 2.438 RESID 6 (K): CB 33.611 33.611 32.749 0.862 RESID 6 (K): H 8.661 8.661 8.370 0.291 RESID 7 (S): N 111.149 111.149 113.462 -2.313 RESID 7 (S): HA 4.275 4.275 4.242 0.033 RESID 7 (S): C 175.689 175.689 175.594 0.095 RESID 7 (S): CA 60.007 60.007 60.096 -0.089 RESID 7 (S): CB 63.759 63.759 63.436 0.323 RESID 7 (S): H 7.552 7.552 7.521 0.031 RESID 8 (E): N 122.296 122.296 120.862 1.434 RESID 8 (E): HA 3.818 3.818 4.095 -0.277 RESID 8 (E): C 176.068 176.068 175.889 0.179 RESID 8 (E): CA 58.137 58.137 57.547 0.590 RESID 8 (E): CB 30.965 30.965 30.285 0.680 RESID 8 (E): H 7.924 7.924 7.566 0.358 RESID 9 (Y): N 115.131 115.131 116.128 -0.997 RESID 9 (Y): HA 5.066 5.066 4.942 0.124 RESID 9 (Y): CA 53.958 53.958 54.124 -0.166 RESID 9 (Y): CB 41.055 41.055 37.898 3.157 RESID 9 (Y): H 7.052 7.052 6.625 0.427 RESID 10 (P): HA 4.708 4.708 4.627 0.081 RESID 10 (P): C 177.384 177.384 177.098 0.286 RESID 10 (P): CA 62.279 62.279 61.937 0.342 RESID 10 (P): CB 33.087 33.087 32.724 0.363 RESID 11 (F): N 125.307 125.307 121.273 4.034 RESID 11 (F): HA 3.883 3.883 4.282 -0.399 RESID 11 (F): C 176.157 176.157 177.011 -0.854 RESID 11 (F): CA 63.156 63.156 62.036 1.120 RESID 11 (F): CB 39.935 39.935 39.258 0.677 RESID 11 (F): H 9.385 9.385 8.711 0.674 RESID 12 (E): N 115.356 115.356 118.228 -2.872 RESID 12 (E): HA 3.857 3.857 3.916 -0.059 RESID 12 (E): C 179.598 179.598 179.000 0.598 RESID 12 (E): CA 60.317 60.317 59.683 0.634 RESID 12 (E): CB 28.642 28.642 28.916 -0.274 RESID 12 (E): H 9.800 9.800 9.223 0.577 RESID 13 (K): N 118.194 118.194 118.819 -0.625 RESID 13 (K): HA 4.246 4.246 4.093 0.153 RESID 13 (K): C 178.804 178.804 178.783 0.021 RESID 13 (K): CA 58.143 58.143 58.694 -0.551 RESID 13 (K): CB 32.770 32.770 32.580 0.190 RESID 13 (K): H 7.160 7.160 7.669 -0.509 RESID 14 (R): N 120.949 120.949 120.327 0.622 RESID 14 (R): HA 3.892 3.892 4.078 -0.186 RESID 14 (R): C 176.858 176.858 178.295 -1.437 RESID 14 (R): CA 61.520 61.520 59.496 2.024 RESID 14 (R): CB 32.840 32.840 30.133 2.707 RESID 14 (R): H 7.686 7.686 8.257 -0.571 RESID 15 (K): N 119.224 119.224 120.272 -1.048 RESID 15 (K): HA 4.449 4.449 4.277 0.172 RESID 15 (K): C 177.796 177.796 178.715 -0.919 RESID 15 (K): CA 57.366 57.366 59.360 -1.994 RESID 15 (K): CB 32.529 32.529 31.698 0.831 RESID 15 (K): H 8.667 8.667 7.927 0.740 RESID 16 (A): N 117.777 117.777 121.290 -3.513 RESID 16 (A): HA 4.164 4.164 4.081 0.083 RESID 16 (A): C 180.641 180.641 179.567 1.074 RESID 16 (A): CA 54.627 54.627 54.878 -0.251 RESID 16 (A): CB 18.114 18.114 17.926 0.188 RESID 16 (A): H 7.305 7.305 7.671 -0.366 RESID 17 (E): N 119.934 119.934 118.942 0.992 RESID 17 (E): HA 4.695 4.695 4.131 0.564 RESID 17 (E): C 178.339 178.339 178.957 -0.618 RESID 17 (E): CA 58.173 58.173 59.321 -1.148 RESID 17 (E): CB 28.765 28.765 29.798 -1.033 RESID 17 (E): H 7.849 7.849 7.632 0.217 RESID 18 (S): N 117.685 117.685 114.344 3.341 RESID 18 (S): HA 3.542 3.542 4.040 -0.498 RESID 18 (S): C 178.206 178.206 176.905 1.301 RESID 18 (S): CA 62.108 62.108 61.004 1.104 RESID 18 (S): CB 59.839 59.839 62.618 -2.780 RESID 18 (S): H 8.785 8.785 8.858 -0.073 RESID 19 (E): N 124.346 124.346 120.738 3.608 RESID 19 (E): HA 3.988 3.988 4.261 -0.273 RESID 19 (E): C 178.788 178.788 177.614 1.174 RESID 19 (E): CA 59.701 59.701 58.318 1.383 RESID 19 (E): CB 29.318 29.318 30.017 -0.699 RESID 19 (E): H 8.052 8.052 7.883 0.169 RESID 20 (R): N 122.089 122.089 117.698 4.391 RESID 20 (R): HA 4.093 4.093 4.428 -0.335 RESID 20 (R): C 179.458 179.458 178.547 0.911 RESID 20 (R): CA 59.500 59.500 57.516 1.984 RESID 20 (R): CB 30.412 30.412 30.863 -0.451 RESID 20 (R): H 7.958 7.958 8.043 -0.085 RESID 21 (I): N 119.893 119.893 122.309 -2.416 RESID 21 (I): HA 3.623 3.623 3.806 -0.183 RESID 21 (I): C 176.842 176.842 176.821 0.021 RESID 21 (I): CA 65.145 65.145 64.582 0.563 RESID 21 (I): CB 38.195 38.195 37.680 0.515 RESID 21 (I): H 8.277 8.277 8.582 -0.305 RESID 22 (A): N 121.816 121.816 120.798 1.018 RESID 22 (A): HA 4.071 4.071 4.086 -0.015 RESID 22 (A): C 179.199 179.199 177.725 1.474 RESID 22 (A): CA 54.519 54.519 54.151 0.368 RESID 22 (A): CB 18.001 18.001 18.386 -0.385 RESID 22 (A): H 7.962 7.962 8.164 -0.202 RESID 23 (D): N 114.866 114.866 116.644 -1.778 RESID 23 (D): HA 4.401 4.401 4.545 -0.144 RESID 23 (D): C 177.324 177.324 177.742 -0.418 RESID 23 (D): CA 56.248 56.248 54.705 1.543 RESID 23 (D): CB 42.193 42.193 41.818 0.375 RESID 23 (D): H 7.368 7.368 7.881 -0.513 RESID 24 (R): N 116.868 116.868 118.697 -1.829 RESID 24 (R): HA 3.922 3.922 3.958 -0.036 RESID 24 (R): C 176.266 176.266 175.959 0.307 RESID 24 (R): CA 57.158 57.158 57.011 0.147 RESID 24 (R): CB 31.477 31.477 31.291 0.186 RESID 24 (R): H 7.815 7.815 7.507 0.308 RESID 25 (F): N 116.737 116.737 116.415 0.322 RESID 25 (F): HA 5.084 5.084 4.930 0.154 RESID 25 (F): CA 54.304 54.304 54.779 -0.475 RESID 25 (F): CB 39.026 39.026 39.449 -0.423 RESID 25 (F): H 8.658 8.658 7.989 0.669 RESID 26 (P): HA 4.503 4.503 4.384 0.119 RESID 26 (P): C 177.538 177.538 177.202 0.336 RESID 26 (P): CA 64.394 64.394 64.031 0.363 RESID 26 (P): CB 31.961 31.961 32.146 -0.185 RESID 27 (N): N 114.596 114.596 117.645 -3.049 RESID 27 (N): HA 4.725 4.725 4.781 -0.056 RESID 27 (N): C 174.678 174.678 174.358 0.320 RESID 27 (N): CA 52.868 52.868 52.613 0.255 RESID 27 (N): CB 38.331 38.331 37.720 0.611 RESID 27 (N): H 8.537 8.537 8.581 -0.044 RESID 28 (R): N 116.946 116.946 119.368 -2.422 RESID 28 (R): HA 4.769 4.769 4.518 0.251 RESID 28 (R): C 174.469 174.469 174.323 0.146 RESID 28 (R): CA 52.948 52.948 54.382 -1.434 RESID 28 (R): CB 32.941 32.941 33.731 -0.790 RESID 28 (R): H 7.580 7.580 7.252 0.328 RESID 29 (I): N 121.854 121.854 120.596 1.258 RESID 29 (I): HA 4.098 4.098 4.013 0.085 RESID 29 (I): CA 55.558 55.558 57.270 -1.712 RESID 29 (I): CB 38.805 38.805 39.989 -1.184 RESID 29 (I): H 9.262 9.262 8.643 0.619 RESID 30 (P): HA 4.856 4.856 4.590 0.266 RESID 30 (P): C 174.121 174.121 176.339 -2.218 RESID 30 (P): CA 61.705 61.705 62.353 -0.648 RESID 30 (P): CB 30.966 30.966 31.326 -0.360 RESID 31 (V): N 127.197 127.197 119.007 8.190 RESID 31 (V): HA 4.997 4.997 5.027 -0.030 RESID 31 (V): C 174.181 174.181 173.904 0.277 RESID 31 (V): CA 60.620 60.620 59.010 1.610 RESID 31 (V): CB 35.645 35.645 36.403 -0.758 RESID 31 (V): H 9.096 9.096 9.175 -0.079 RESID 32 (I): N 127.157 127.157 119.544 7.613 RESID 32 (I): HA 4.917 4.917 4.563 0.354 RESID 32 (I): C 174.991 174.991 175.075 -0.084 RESID 32 (I): CA 56.589 56.589 59.535 -2.946 RESID 32 (I): CB 35.908 35.908 39.791 -3.883 RESID 32 (I): H 8.775 8.775 8.178 0.597 RESID 33 (C): N 129.280 129.280 127.652 1.628 RESID 33 (C): HA 5.559 5.559 4.540 1.019 RESID 33 (C): C 173.218 173.218 173.671 -0.453 RESID 33 (C): CA 57.121 57.121 58.901 -1.780 RESID 33 (C): CB 28.880 28.880 28.541 0.339 RESID 33 (C): H 9.738 9.738 9.107 0.631 RESID 34 (E): N 124.130 124.130 126.962 -2.832 RESID 34 (E): HA 4.977 4.977 4.803 0.174 RESID 34 (E): C 174.190 174.190 174.588 -0.398 RESID 34 (E): CA 54.308 54.308 54.593 -0.285 RESID 34 (E): CB 35.281 35.281 34.142 1.139 RESID 34 (E): H 8.531 8.531 8.421 0.110 RESID 35 (K): N 123.562 123.562 125.750 -2.188 RESID 35 (K): HA 3.056 3.056 3.952 -0.896 RESID 35 (K): C 177.452 177.452 176.093 1.359 RESID 35 (K): CA 56.374 56.374 55.027 1.347 RESID 35 (K): CB 32.750 32.750 32.467 0.283 RESID 35 (K): H 8.949 8.949 8.555 0.394 RESID 36 (A): N 129.494 129.494 129.578 -0.084 RESID 36 (A): HA 4.163 4.163 4.091 0.072 RESID 36 (A): C 178.375 178.375 177.363 1.012 RESID 36 (A): CA 52.702 52.702 52.667 0.035 RESID 36 (A): CB 18.673 18.673 19.745 -1.072 RESID 36 (A): H 8.561 8.561 7.690 0.871 RESID 37 (E): N 125.115 125.115 118.941 6.174 RESID 37 (E): HA 3.959 3.959 4.051 -0.092 RESID 37 (E): C 177.516 177.516 177.994 -0.478 RESID 37 (E): CA 59.302 59.302 57.684 1.618 RESID 37 (E): CB 30.154 30.154 29.800 0.354 RESID 37 (E): H 8.648 8.648 8.679 -0.031 RESID 38 (K): N 115.020 115.020 120.597 -5.577 RESID 38 (K): HA 4.188 4.188 4.048 0.140 RESID 38 (K): C 176.244 176.244 177.210 -0.966 RESID 38 (K): CA 56.564 56.564 57.834 -1.270 RESID 38 (K): CB 31.484 31.484 31.789 -0.305 RESID 38 (K): H 8.494 8.494 8.230 0.264 RESID 39 (S): N 113.091 113.091 112.974 0.117 RESID 39 (S): HA 4.535 4.535 4.304 0.231 RESID 39 (S): C 174.896 174.896 174.245 0.651 RESID 39 (S): CA 57.985 57.985 58.133 -0.148 RESID 39 (S): CB 65.000 65.000 63.698 1.302 RESID 39 (S): H 7.346 7.346 8.070 -0.724 RESID 40 (D): N 127.375 127.375 121.914 5.461 RESID 40 (D): HA 4.782 4.782 4.849 -0.067 RESID 40 (D): C 175.205 175.205 174.893 0.312 RESID 40 (D): CA 53.549 53.549 53.628 -0.079 RESID 40 (D): CB 39.916 39.916 40.681 -0.765 RESID 40 (D): H 8.744 8.744 8.625 0.119 RESID 41 (I): N 122.943 122.943 117.052 5.891 RESID 41 (I): HA 4.661 4.661 4.613 0.048 RESID 41 (I): CA 59.133 59.133 58.149 0.984 RESID 41 (I): CB 40.534 40.534 38.920 1.614 RESID 41 (I): H 7.649 7.649 7.345 0.304 RESID 42 (P): HA 4.414 4.414 4.526 -0.112 RESID 42 (P): C 175.952 175.952 176.239 -0.287 RESID 42 (P): CA 63.829 63.829 62.487 1.342 RESID 42 (P): CB 32.895 32.895 31.743 1.152 RESID 43 (E): N 120.369 120.369 124.138 -3.769 RESID 43 (E): HA 4.298 4.298 4.155 0.143 RESID 43 (E): C 175.316 175.316 176.947 -1.631 RESID 43 (E): CA 56.400 56.400 56.794 -0.394 RESID 43 (E): CB 31.282 31.282 30.492 0.790 RESID 43 (E): H 8.393 8.393 8.457 -0.064 RESID 44 (I): N 123.670 123.670 126.207 -2.537 RESID 44 (I): HA 4.419 4.419 4.129 0.290 RESID 44 (I): C 174.786 174.786 176.281 -1.495 RESID 44 (I): CA 61.027 61.027 61.468 -0.440 RESID 44 (I): CB 40.509 40.509 39.178 1.331 RESID 44 (I): H 8.067 8.067 8.226 -0.159 RESID 45 (D): N 123.340 123.340 124.418 -1.078 RESID 45 (D): HA 4.412 4.412 4.487 -0.075 RESID 45 (D): C 175.494 175.494 175.639 -0.145 RESID 45 (D): CA 55.467 55.467 56.486 -1.019 RESID 45 (D): CB 40.320 40.320 41.138 -0.818 RESID 45 (D): H 8.468 8.468 8.679 -0.211 RESID 46 (K): N 121.295 121.295 113.542 7.753 RESID 46 (K): HA 4.428 4.428 4.646 -0.218 RESID 46 (K): CA 56.020 56.020 54.421 1.599 RESID 46 (K): CB 34.644 34.644 34.706 -0.062 RESID 46 (K): H 7.319 7.319 7.531 -0.212 RESID 47 (R): N 124.949 124.949 120.021 4.928 RESID 47 (R): HA 5.271 5.271 4.736 0.535 RESID 47 (R): C 173.546 173.546 174.945 -1.399 RESID 47 (R): CA 55.581 55.581 55.547 0.035 RESID 47 (R): CB 32.992 32.992 30.450 2.542 RESID 47 (R): H 8.558 8.558 8.435 0.123 RESID 48 (K): N 122.812 122.812 124.177 -1.365 RESID 48 (K): HA 5.030 5.030 4.173 0.857 RESID 48 (K): C 174.301 174.301 174.476 -0.175 RESID 48 (K): CA 55.042 55.042 56.319 -1.277 RESID 48 (K): CB 34.065 34.065 33.284 0.781 RESID 48 (K): H 7.440 7.440 8.314 -0.874 RESID 49 (Y): N 124.842 124.842 124.775 0.067 RESID 49 (Y): HA 4.721 4.721 4.649 0.072 RESID 49 (Y): C 173.674 173.674 174.089 -0.415 RESID 49 (Y): CA 57.192 57.192 57.060 0.132 RESID 49 (Y): CB 43.123 43.123 41.712 1.411 RESID 49 (Y): H 9.590 9.590 8.743 0.847 RESID 50 (L): N 124.138 124.138 126.328 -2.190 RESID 50 (L): HA 4.753 4.753 4.769 -0.016 RESID 50 (L): C 176.050 176.050 176.096 -0.046 RESID 50 (L): CA 53.158 53.158 53.036 0.122 RESID 50 (L): CB 41.155 41.155 41.635 -0.480 RESID 50 (L): H 8.901 8.901 8.664 0.237 RESID 51 (V): N 123.181 123.181 120.307 2.874 RESID 51 (V): HA 3.948 3.948 4.600 -0.652 RESID 51 (V): CA 59.724 59.724 59.345 0.379 RESID 51 (V): CB 33.605 33.605 32.518 1.087 RESID 51 (V): H 8.513 8.513 8.026 0.487 RESID 52 (P): HA 4.305 4.305 4.368 -0.063 RESID 52 (P): C 176.607 176.607 175.990 0.617 RESID 52 (P): CA 63.950 63.950 61.974 1.976 RESID 52 (P): CB 32.163 32.163 32.438 -0.275 RESID 53 (A): N 123.771 123.771 119.638 4.133 RESID 53 (A): HA 3.720 3.720 4.176 -0.456 RESID 53 (A): C 176.409 176.409 176.789 -0.380 RESID 53 (A): CA 54.742 54.742 52.445 2.297 RESID 53 (A): CB 18.948 18.948 19.124 -0.176 RESID 53 (A): H 7.926 7.926 8.349 -0.423 RESID 54 (D): N 111.152 111.152 118.126 -6.974 RESID 54 (D): HA 4.621 4.621 4.644 -0.023 RESID 54 (D): C 175.823 175.823 176.334 -0.511 RESID 54 (D): CA 52.744 52.744 53.990 -1.246 RESID 54 (D): CB 39.861 39.861 41.846 -1.985 RESID 54 (D): H 8.106 8.106 7.988 0.118 RESID 55 (L): N 121.263 121.263 122.304 -1.041 RESID 55 (L): HA 4.351 4.351 4.372 -0.021 RESID 55 (L): C 177.459 177.459 177.078 0.381 RESID 55 (L): CA 55.472 55.472 55.212 0.260 RESID 55 (L): CB 43.593 43.593 42.429 1.164 RESID 55 (L): H 7.295 7.295 7.826 -0.531 RESID 56 (T): N 114.222 114.222 117.227 -3.005 RESID 56 (T): HA 5.233 5.233 4.618 0.615 RESID 56 (T): C 176.538 176.538 175.439 1.099 RESID 56 (T): CA 60.318 60.318 61.321 -1.003 RESID 56 (T): CB 71.303 71.303 70.601 0.702 RESID 56 (T): H 8.476 8.476 8.119 0.357 RESID 57 (V): N 122.331 122.331 119.056 3.275 RESID 57 (V): HA 3.738 3.738 4.111 -0.373 RESID 57 (V): C 178.743 178.743 177.523 1.220 RESID 57 (V): CA 66.797 66.797 65.718 1.079 RESID 57 (V): CB 31.801 31.801 32.147 -0.346 RESID 57 (V): H 8.806 8.806 7.836 0.970 RESID 58 (G): N 105.470 105.470 105.459 0.011 RESID 58 (G): C 176.924 176.924 175.792 1.132 RESID 58 (G): CA 47.317 47.317 46.941 0.376 RESID 58 (G): H 9.381 9.381 7.956 1.425 RESID 59 (Q): N 121.492 121.492 118.695 2.797 RESID 59 (Q): HA 4.166 4.166 4.420 -0.254 RESID 59 (Q): C 178.605 178.605 177.544 1.061 RESID 59 (Q): CA 58.764 58.764 56.943 1.821 RESID 59 (Q): CB 29.129 29.129 29.315 -0.186 RESID 59 (Q): H 8.027 8.027 7.825 0.202 RESID 60 (F): N 122.595 122.595 121.546 1.049 RESID 60 (F): HA 4.291 4.291 4.277 0.014 RESID 60 (F): C 176.690 176.690 177.151 -0.461 RESID 60 (F): CA 61.502 61.502 60.610 0.892 RESID 60 (F): CB 39.155 39.155 39.398 -0.243 RESID 60 (F): H 8.522 8.522 7.868 0.654 RESID 61 (V): N 118.720 118.720 119.710 -0.990 RESID 61 (V): HA 3.070 3.070 3.231 -0.161 RESID 61 (V): C 176.872 176.872 177.025 -0.153 RESID 61 (V): CA 67.040 67.040 66.822 0.218 RESID 61 (V): CB 31.119 31.119 31.369 -0.250 RESID 61 (V): H 8.705 8.705 8.290 0.415 RESID 62 (Y): N 118.462 118.462 118.316 0.146 RESID 62 (Y): HA 3.987 3.987 4.072 -0.085 RESID 62 (Y): C 177.325 177.325 176.019 1.306 RESID 62 (Y): CA 61.685 61.685 60.361 1.325 RESID 62 (Y): CB 37.906 37.906 37.695 0.211 RESID 62 (Y): H 7.373 7.373 8.117 -0.744 RESID 63 (V): N 119.137 119.137 116.334 2.803 RESID 63 (V): HA 3.342 3.342 3.164 0.178 RESID 63 (V): C 178.326 178.326 177.406 0.920 RESID 63 (V): CA 66.615 66.615 64.556 2.059 RESID 63 (V): CB 31.157 31.157 31.714 -0.557 RESID 63 (V): H 7.376 7.376 7.661 -0.285 RESID 64 (I): N 118.858 118.858 119.853 -0.995 RESID 64 (I): HA 3.279 3.279 3.681 -0.402 RESID 64 (I): C 177.653 177.653 178.167 -0.514 RESID 64 (I): CA 63.682 63.682 61.403 2.280 RESID 64 (I): CB 36.150 36.150 36.001 0.149 RESID 64 (I): H 7.366 7.366 7.511 -0.145 RESID 65 (R): N 118.729 118.729 118.440 0.289 RESID 65 (R): HA 3.397 3.397 4.105 -0.708 RESID 65 (R): C 178.284 178.284 177.594 0.690 RESID 65 (R): CA 60.078 60.078 57.537 2.541 RESID 65 (R): CB 30.022 30.022 29.971 0.050 RESID 65 (R): H 8.463 8.463 8.340 0.123 RESID 66 (K): N 116.643 116.643 119.189 -2.546 RESID 66 (K): HA 3.951 3.951 4.157 -0.206 RESID 66 (K): C 178.989 178.989 178.317 0.672 RESID 66 (K): CA 58.347 58.347 58.526 -0.179 RESID 66 (K): CB 31.938 31.938 32.449 -0.511 RESID 66 (K): H 7.536 7.536 7.602 -0.066 RESID 67 (R): N 119.051 119.051 119.473 -0.422 RESID 67 (R): HA 4.104 4.104 4.059 0.045 RESID 67 (R): C 178.122 178.122 178.689 -0.567 RESID 67 (R): CA 58.182 58.182 58.738 -0.556 RESID 67 (R): CB 30.273 30.273 30.275 -0.002 RESID 67 (R): H 7.783 7.783 7.601 0.182 RESID 68 (I): N 112.456 112.456 113.392 -0.936 RESID 68 (I): HA 4.223 4.223 4.042 0.181 RESID 68 (I): C 174.568 174.568 175.488 -0.920 RESID 68 (I): CA 61.502 61.502 61.498 0.004 RESID 68 (I): CB 38.643 38.643 37.830 0.813 RESID 68 (I): H 7.675 7.675 7.197 0.478 RESID 69 (M): N 118.509 118.509 112.934 5.575 RESID 69 (M): HA 3.982 3.982 4.183 -0.201 RESID 69 (M): C 175.482 175.482 174.820 0.662 RESID 69 (M): CA 55.811 55.811 55.700 0.111 RESID 69 (M): CB 29.392 29.392 30.339 -0.947 RESID 69 (M): H 7.805 7.805 7.529 0.276 RESID 70 (L): N 121.952 121.952 120.203 1.749 RESID 70 (L): HA 4.603 4.603 4.252 0.351 RESID 70 (L): CA 52.560 52.560 54.265 -1.705 RESID 70 (L): CB 44.045 44.045 41.902 2.143 RESID 70 (L): H 7.493 7.493 7.620 -0.127 RESID 71 (P): HA 4.678 4.678 4.799 -0.121 RESID 71 (P): CA 62.124 62.124 61.149 0.975 RESID 71 (P): CB 31.307 31.307 31.237 0.070 RESID 72 (P): HA 4.123 4.123 4.416 -0.293 RESID 72 (P): C 177.052 177.052 176.605 0.447 RESID 72 (P): CA 64.924 64.924 64.342 0.582 RESID 72 (P): CB 32.049 32.049 31.998 0.051 RESID 73 (E): N 115.091 115.091 117.276 -2.185 RESID 73 (E): HA 4.181 4.181 4.352 -0.171 RESID 73 (E): C 176.459 176.459 176.916 -0.457 RESID 73 (E): CA 57.774 57.774 56.529 1.245 RESID 73 (E): CB 28.321 28.321 29.504 -1.183 RESID 73 (E): H 9.065 9.065 8.686 0.379 RESID 74 (K): N 121.755 121.755 120.051 1.704 RESID 74 (K): HA 4.520 4.520 4.458 0.062 RESID 74 (K): C 174.789 174.789 174.610 0.179 RESID 74 (K): CA 54.789 54.789 55.462 -0.673 RESID 74 (K): CB 32.882 32.882 34.259 -1.377 RESID 74 (K): H 7.797 7.797 7.527 0.270 RESID 75 (A): N 127.848 127.848 120.396 7.452 RESID 75 (A): HA 4.072 4.072 4.566 -0.494 RESID 75 (A): C 175.710 175.710 175.164 0.546 RESID 75 (A): CA 52.226 52.226 51.251 0.975 RESID 75 (A): CB 20.956 20.956 21.635 -0.679 RESID 75 (A): H 8.410 8.410 8.345 0.065 RESID 76 (I): N 114.298 114.298 120.075 -5.777 RESID 76 (I): HA 4.593 4.593 4.603 -0.010 RESID 76 (I): C 172.379 172.379 173.522 -1.143 RESID 76 (I): CA 59.699 59.699 61.581 -1.881 RESID 76 (I): CB 41.218 41.218 40.556 0.662 RESID 76 (I): H 7.193 7.193 7.907 -0.714 RESID 77 (F): N 124.094 124.094 126.489 -2.395 RESID 77 (F): HA 4.556 4.556 4.989 -0.433 RESID 77 (F): C 174.359 174.359 174.932 -0.573 RESID 77 (F): CA 56.596 56.596 56.310 0.286 RESID 77 (F): CB 42.370 42.370 42.074 0.296 RESID 77 (F): H 8.931 8.931 9.439 -0.508 RESID 78 (I): N 117.724 117.724 120.408 -2.684 RESID 78 (I): HA 5.233 5.233 5.047 0.186 RESID 78 (I): C 173.334 173.334 175.523 -2.189 RESID 78 (I): CA 58.130 58.130 60.917 -2.787 RESID 78 (I): CB 39.360 39.360 39.116 0.244 RESID 78 (I): H 8.025 8.025 8.747 -0.722 RESID 79 (F): N 121.084 121.084 122.274 -1.190 RESID 79 (F): HA 5.365 5.365 4.908 0.457 RESID 79 (F): C 176.270 176.270 173.967 2.303 RESID 79 (F): CA 55.948 55.948 57.533 -1.585 RESID 79 (F): CB 42.763 42.763 43.352 -0.589 RESID 79 (F): H 9.210 9.210 9.003 0.207 RESID 80 (V): N 117.974 117.974 122.360 -4.386 RESID 80 (V): HA 4.520 4.520 4.548 -0.028 RESID 80 (V): C 175.699 175.699 175.533 0.166 RESID 80 (V): CA 60.484 60.484 61.318 -0.834 RESID 80 (V): CB 34.263 34.263 34.008 0.255 RESID 80 (V): H 8.832 8.832 9.068 -0.236 RESID 81 (N): N 127.615 127.615 125.680 1.935 RESID 81 (N): HA 4.339 4.339 4.333 0.006 RESID 81 (N): C 174.036 174.036 174.676 -0.640 RESID 81 (N): CA 55.231 55.231 54.594 0.637 RESID 81 (N): CB 37.408 37.408 37.302 0.106 RESID 81 (N): H 9.689 9.689 9.119 0.570 RESID 82 (D): N 112.699 112.699 114.991 -2.292 RESID 82 (D): HA 4.135 4.135 4.450 -0.315 RESID 82 (D): C 174.560 174.560 174.511 0.049 RESID 82 (D): CA 55.638 55.638 55.482 0.156 RESID 82 (D): CB 39.564 39.564 40.463 -0.899 RESID 82 (D): H 8.772 8.772 8.622 0.150 RESID 83 (T): N 112.567 112.567 114.205 -1.638 RESID 83 (T): HA 4.715 4.715 4.616 0.099 RESID 83 (T): C 172.200 172.200 172.785 -0.585 RESID 83 (T): CA 60.868 60.868 61.397 -0.529 RESID 83 (T): CB 72.206 72.206 71.371 0.836 RESID 83 (T): H 8.080 8.080 7.836 0.244 RESID 84 (L): N 125.810 125.810 129.386 -3.576 RESID 84 (L): HA 5.127 5.127 4.564 0.563 RESID 84 (L): CA 51.927 51.927 52.159 -0.232 RESID 84 (L): CB 42.779 42.779 42.711 0.068 RESID 84 (L): H 8.520 8.520 8.547 -0.027 RESID 85 (P): HA 4.835 4.835 4.734 0.101 RESID 85 (P): CA 60.910 60.910 61.180 -0.270 RESID 85 (P): CB 30.852 30.852 31.116 -0.264 RESID 86 (P): HA 4.577 4.577 4.529 0.048 RESID 86 (P): C 177.830 177.830 177.037 0.793 RESID 86 (P): CA 62.424 62.424 62.454 -0.030 RESID 86 (P): CB 31.910 31.910 32.124 -0.214 RESID 87 (T): N 114.642 114.642 108.955 5.687 RESID 87 (T): HA 3.802 3.802 4.286 -0.484 RESID 87 (T): C 175.702 175.702 175.742 -0.040 RESID 87 (T): CA 65.079 65.079 64.506 0.573 RESID 87 (T): CB 68.818 68.818 68.708 0.110 RESID 87 (T): H 8.291 8.291 8.099 0.192 RESID 88 (A): N 119.706 119.706 122.789 -3.083 RESID 88 (A): HA 4.420 4.420 4.354 0.066 RESID 88 (A): C 177.690 177.690 177.931 -0.241 RESID 88 (A): CA 52.118 52.118 52.009 0.109 RESID 88 (A): CB 19.334 19.334 17.677 1.657 RESID 88 (A): H 8.031 8.031 8.139 -0.108 RESID 89 (A): N 120.388 120.388 123.060 -2.672 RESID 89 (A): HA 4.179 4.179 4.306 -0.127 RESID 89 (A): C 176.520 176.520 176.636 -0.116 RESID 89 (A): CA 52.454 52.454 51.250 1.204 RESID 89 (A): CB 19.301 19.301 17.458 1.843 RESID 89 (A): H 7.465 7.465 7.391 0.074 RESID 90 (L): N 119.307 119.307 122.283 -2.976 RESID 90 (L): HA 4.490 4.490 4.007 0.483 RESID 90 (L): C 179.555 179.555 177.910 1.645 RESID 90 (L): CA 54.578 54.578 55.633 -1.054 RESID 90 (L): CB 42.689 42.689 41.134 1.555 RESID 90 (L): H 8.458 8.458 8.448 0.010 RESID 91 (M): N 121.586 121.586 124.475 -2.889 RESID 91 (M): HA 4.231 4.231 3.866 0.365 RESID 91 (M): C 178.860 178.860 178.756 0.104 RESID 91 (M): CA 56.938 56.938 59.365 -2.427 RESID 91 (M): CB 29.372 29.372 31.723 -2.351 RESID 91 (M): H 9.203 9.203 8.461 0.742 RESID 92 (S): N 112.826 112.826 114.672 -1.846 RESID 92 (S): HA 3.978 3.978 4.066 -0.088 RESID 92 (S): C 176.318 176.318 176.190 0.128 RESID 92 (S): CA 60.871 60.871 61.307 -0.436 RESID 92 (S): CB 61.575 61.575 62.920 -1.345 RESID 92 (S): H 8.717 8.717 8.389 0.328 RESID 93 (A): N 126.735 126.735 123.208 3.527 RESID 93 (A): HA 4.357 4.357 4.135 0.222 RESID 93 (A): C 180.789 180.789 178.953 1.836 RESID 93 (A): CA 54.841 54.841 54.428 0.413 RESID 93 (A): CB 18.603 18.603 18.416 0.187 RESID 93 (A): H 7.058 7.058 7.827 -0.769 RESID 94 (I): N 118.720 118.720 117.421 1.299 RESID 94 (I): HA 4.063 4.063 3.913 0.150 RESID 94 (I): C 178.326 178.326 177.421 0.905 RESID 94 (I): CA 62.755 62.755 62.541 0.214 RESID 94 (I): CB 36.410 36.410 38.076 -1.666 RESID 94 (I): H 7.872 7.872 7.736 0.136 RESID 95 (Y): N 120.697 120.697 119.591 1.106 RESID 95 (Y): HA 4.007 4.007 4.226 -0.219 RESID 95 (Y): C 176.022 176.022 176.052 -0.030 RESID 95 (Y): CA 62.187 62.187 60.038 2.149 RESID 95 (Y): CB 39.093 39.093 38.764 0.329 RESID 95 (Y): H 8.841 8.841 8.248 0.593 RESID 96 (Q): N 114.982 114.982 117.539 -2.557 RESID 96 (Q): HA 3.778 3.778 4.338 -0.560 RESID 96 (Q): C 177.250 177.250 176.340 0.910 RESID 96 (Q): CA 58.719 58.719 56.541 2.178 RESID 96 (Q): CB 28.286 28.286 29.556 -1.270 RESID 96 (Q): H 7.757 7.757 7.831 -0.074 RESID 97 (E): N 114.340 114.340 118.039 -3.699 RESID 97 (E): HA 4.099 4.099 4.296 -0.197 RESID 97 (E): C 178.140 178.140 176.800 1.340 RESID 97 (E): CA 57.886 57.886 56.577 1.309 RESID 97 (E): CB 31.589 31.589 31.182 0.407 RESID 97 (E): H 7.117 7.117 7.599 -0.482 RESID 98 (H): N 113.377 113.377 116.924 -3.547 RESID 98 (H): HA 4.829 4.829 4.839 -0.010 RESID 98 (H): C 175.856 175.856 173.868 1.988 RESID 98 (H): CA 56.738 56.738 54.437 2.301 RESID 98 (H): CB 32.930 32.930 31.299 1.631 RESID 98 (H): H 8.247 8.247 7.909 0.338 RESID 99 (K): N 120.905 120.905 119.460 1.445 RESID 99 (K): HA 3.994 3.994 3.825 0.169 RESID 99 (K): C 174.832 174.832 175.960 -1.128 RESID 99 (K): CA 57.693 57.693 56.495 1.198 RESID 99 (K): CB 31.703 31.703 32.445 -0.742 RESID 99 (K): H 8.065 8.065 7.564 0.501 RESID 100 (D): N 124.188 124.188 120.600 3.588 RESID 100 (D): HA 4.765 4.765 4.886 -0.121 RESID 100 (D): C 177.692 177.692 176.490 1.202 RESID 100 (D): CA 54.030 54.030 51.652 2.378 RESID 100 (D): CB 43.429 43.429 43.375 0.054 RESID 100 (D): H 9.027 9.027 7.899 1.128 RESID 101 (K): N 125.898 125.898 119.121 6.777 RESID 101 (K): HA 4.239 4.239 4.126 0.113 RESID 101 (K): C 178.053 178.053 177.574 0.479 RESID 101 (K): CA 59.482 59.482 59.204 0.278 RESID 101 (K): CB 32.821 32.821 32.785 0.036 RESID 101 (K): H 8.678 8.678 8.655 0.023 RESID 102 (D): N 119.326 119.326 115.482 3.844 RESID 102 (D): HA 4.127 4.127 4.493 -0.366 RESID 102 (D): C 176.833 176.833 177.388 -0.555 RESID 102 (D): CA 54.666 54.666 55.191 -0.524 RESID 102 (D): CB 39.848 39.848 40.828 -0.980 RESID 102 (D): H 10.276 10.276 8.545 1.731 RESID 103 (G): N 106.059 106.059 107.356 -1.297 RESID 103 (G): C 174.655 174.655 174.788 -0.133 RESID 103 (G): CA 45.319 45.319 45.341 -0.022 RESID 103 (G): H 8.173 8.173 8.105 0.068 RESID 104 (F): N 121.781 121.781 120.872 0.909 RESID 104 (F): HA 4.682 4.682 4.500 0.182 RESID 104 (F): C 174.830 174.830 176.107 -1.277 RESID 104 (F): CA 59.377 59.377 59.534 -0.157 RESID 104 (F): CB 39.938 39.938 39.504 0.434 RESID 104 (F): H 9.600 9.600 7.501 2.099 RESID 105 (L): N 119.929 119.929 122.008 -2.079 RESID 105 (L): HA 4.897 4.897 4.211 0.686 RESID 105 (L): C 173.947 173.947 175.923 -1.976 RESID 105 (L): CA 53.463 53.463 53.977 -0.514 RESID 105 (L): CB 45.066 45.066 43.525 1.541 RESID 105 (L): H 8.376 8.376 8.719 -0.343 RESID 106 (Y): N 127.637 127.637 121.392 6.245 RESID 106 (Y): HA 4.992 4.992 4.842 0.150 RESID 106 (Y): C 176.099 176.099 175.028 1.071 RESID 106 (Y): CA 58.893 58.893 56.977 1.916 RESID 106 (Y): CB 38.140 38.140 37.959 0.181 RESID 106 (Y): H 9.124 9.124 8.416 0.708 RESID 107 (V): N 121.630 121.630 122.259 -0.629 RESID 107 (V): HA 5.135 5.135 4.580 0.555 RESID 107 (V): C 175.722 175.722 175.015 0.707 RESID 107 (V): CA 59.587 59.587 60.095 -0.508 RESID 107 (V): CB 34.787 34.787 34.279 0.508 RESID 107 (V): H 9.560 9.560 8.404 1.156 RESID 108 (T): N 119.845 119.845 117.988 1.857 RESID 108 (T): HA 6.155 6.155 5.252 0.903 RESID 108 (T): C 174.158 174.158 173.185 0.973 RESID 108 (T): CA 59.869 59.869 61.711 -1.842 RESID 108 (T): CB 72.268 72.268 71.292 0.976 RESID 108 (T): H 9.061 9.061 8.132 0.929 RESID 109 (Y): N 119.706 119.706 123.154 -3.448 RESID 109 (Y): HA 6.332 6.332 5.856 0.476 RESID 109 (Y): C 173.366 173.366 173.924 -0.558 RESID 109 (Y): CA 54.655 54.655 54.855 -0.200 RESID 109 (Y): CB 42.250 42.250 40.583 1.667 RESID 109 (Y): H 8.461 8.461 9.315 -0.854 RESID 110 (S): N 112.907 112.907 117.646 -4.739 RESID 110 (S): HA 4.745 4.745 4.954 -0.209 RESID 110 (S): C 173.692 173.692 175.676 -1.984 RESID 110 (S): CA 56.044 56.044 55.690 0.354 RESID 110 (S): CB 66.177 66.177 66.074 0.103 RESID 110 (S): H 9.089 9.089 9.410 -0.321 RESID 111 (G): N 111.054 111.054 110.065 0.989 RESID 111 (G): C 173.331 173.331 174.177 -0.846 RESID 111 (G): CA 45.341 45.341 46.029 -0.688 RESID 111 (G): H 8.443 8.443 9.017 -0.574 RESID 112 (E): N 118.801 118.801 117.825 0.976 RESID 112 (E): HA 4.660 4.660 4.577 0.083 RESID 112 (E): C 174.538 174.538 174.713 -0.175 RESID 112 (E): CA 55.642 55.642 54.708 0.934 RESID 112 (E): CB 32.930 32.930 31.978 0.952 RESID 112 (E): H 8.413 8.413 7.348 1.065 RESID 113 (N): N 118.152 118.152 118.776 -0.624 RESID 113 (N): HA 4.187 4.187 4.750 -0.563 RESID 113 (N): C 175.011 175.011 174.157 0.854 RESID 113 (N): CA 51.910 51.910 52.375 -0.465 RESID 113 (N): CB 36.865 36.865 37.584 -0.719 RESID 113 (N): H 8.207 8.207 8.597 -0.390 RESID 114 (T): N 112.887 112.887 116.353 -3.466 RESID 114 (T): HA 4.190 4.190 4.761 -0.571 RESID 114 (T): C 173.575 173.575 173.726 -0.151 RESID 114 (T): CA 61.149 61.149 60.918 0.231 RESID 114 (T): CB 69.859 69.859 70.378 -0.519 RESID 114 (T): H 7.411 7.411 7.660 -0.249 RESID 115 (F): N 121.474 121.474 117.714 3.760 RESID 115 (F): HA 4.451 4.451 4.639 -0.188 RESID 115 (F): C 175.078 175.078 174.776 0.302 RESID 115 (F): CA 57.681 57.681 56.322 1.359 RESID 115 (F): CB 39.569 39.569 39.504 0.065 RESID 115 (F): H 8.021 8.021 7.997 0.024 N HA C CA CB H RESID 2 (K): 5.599 -0.098 0.067 0.295 -0.760 0.160 RESID 3 (S): 3.766 0.162 0.819 -0.670 -0.078 0.646 RESID 4 (T): 18.666 0.066 0.015 -0.218 0.811 1.771 RESID 5 (F): 0.482 -0.015 0.907 1.765 1.747 0.138 RESID 6 (K): -0.294 -0.061 1.242 2.438 0.862 0.291 RESID 7 (S): -2.313 0.033 0.095 -0.089 0.323 0.031 RESID 8 (E): 1.434 -0.277 0.179 0.590 0.680 0.358 RESID 9 (Y): -0.997 0.124 ----- -0.166 3.157 0.427 RESID 10 (P): ----- 0.081 0.286 0.342 0.363 ----- RESID 11 (F): 4.034 -0.399 -0.854 1.120 0.677 0.674 RESID 12 (E): -2.872 -0.059 0.598 0.634 -0.274 0.577 RESID 13 (K): -0.625 0.153 0.021 -0.551 0.190 -0.509 RESID 14 (R): 0.622 -0.186 -1.437 2.024 2.707 -0.571 RESID 15 (K): -1.048 0.172 -0.919 -1.994 0.831 0.740 RESID 16 (A): -3.513 0.083 1.074 -0.251 0.188 -0.366 RESID 17 (E): 0.992 0.564 -0.618 -1.148 -1.033 0.217 RESID 18 (S): 3.341 -0.498 1.301 1.104 -2.780 -0.073 RESID 19 (E): 3.608 -0.273 1.174 1.383 -0.699 0.169 RESID 20 (R): 4.391 -0.335 0.911 1.984 -0.451 -0.085 RESID 21 (I): -2.416 -0.183 0.021 0.563 0.515 -0.305 RESID 22 (A): 1.018 -0.015 1.474 0.368 -0.385 -0.202 RESID 23 (D): -1.778 -0.144 -0.418 1.543 0.375 -0.513 RESID 24 (R): -1.829 -0.036 0.307 0.147 0.186 0.308 RESID 25 (F): 0.322 0.154 ----- -0.475 -0.423 0.669 RESID 26 (P): ----- 0.119 0.336 0.363 -0.185 ----- RESID 27 (N): -3.049 -0.056 0.320 0.255 0.611 -0.044 RESID 28 (R): -2.422 0.251 0.146 -1.434 -0.790 0.328 RESID 29 (I): 1.258 0.085 ----- -1.712 -1.184 0.619 RESID 30 (P): ----- 0.266 -2.218 -0.648 -0.360 ----- RESID 31 (V): 8.190 -0.030 0.277 1.610 -0.758 -0.079 RESID 32 (I): 7.613 0.354 -0.084 -2.946 -3.883 0.597 RESID 33 (C): 1.628 1.019 -0.453 -1.780 0.339 0.631 RESID 34 (E): -2.832 0.174 -0.398 -0.285 1.139 0.110 RESID 35 (K): -2.188 -0.896 1.359 1.347 0.283 0.394 RESID 36 (A): -0.084 0.072 1.012 0.035 -1.072 0.871 RESID 37 (E): 6.174 -0.092 -0.478 1.618 0.354 -0.031 RESID 38 (K): -5.577 0.140 -0.966 -1.270 -0.305 0.264 RESID 39 (S): 0.117 0.231 0.651 -0.148 1.302 -0.724 RESID 40 (D): 5.461 -0.067 0.312 -0.079 -0.765 0.119 RESID 41 (I): 5.891 0.048 ----- 0.984 1.614 0.304 RESID 42 (P): ----- -0.112 -0.287 1.342 1.152 ----- RESID 43 (E): -3.769 0.143 -1.631 -0.394 0.790 -0.064 RESID 44 (I): -2.537 0.290 -1.495 -0.440 1.331 -0.159 RESID 45 (D): -1.078 -0.075 -0.145 -1.019 -0.818 -0.211 RESID 46 (K): 7.753 -0.218 ----- 1.599 -0.062 -0.212 RESID 47 (R): 4.928 0.535 -1.399 0.035 2.542 0.123 RESID 48 (K): -1.365 0.857 -0.175 -1.277 0.781 -0.874 RESID 49 (Y): 0.067 0.072 -0.415 0.132 1.411 0.847 RESID 50 (L): -2.190 -0.016 -0.046 0.122 -0.480 0.237 RESID 51 (V): 2.874 -0.652 ----- 0.379 1.087 0.487 RESID 52 (P): ----- -0.063 0.617 1.976 -0.275 ----- RESID 53 (A): 4.133 -0.456 -0.380 2.297 -0.176 -0.423 RESID 54 (D): -6.974 -0.023 -0.511 -1.246 -1.985 0.118 RESID 55 (L): -1.041 -0.021 0.381 0.260 1.164 -0.531 RESID 56 (T): -3.005 0.615 1.099 -1.003 0.702 0.357 RESID 57 (V): 3.275 -0.373 1.220 1.079 -0.346 0.970 RESID 58 (G): 0.011 ----- 1.132 0.376 ----- 1.425 RESID 59 (Q): 2.797 -0.254 1.061 1.821 -0.186 0.202 RESID 60 (F): 1.049 0.014 -0.461 0.892 -0.243 0.654 RESID 61 (V): -0.990 -0.161 -0.153 0.218 -0.250 0.415 RESID 62 (Y): 0.146 -0.085 1.306 1.325 0.211 -0.744 RESID 63 (V): 2.803 0.178 0.920 2.059 -0.557 -0.285 RESID 64 (I): -0.995 -0.402 -0.514 2.280 0.149 -0.145 RESID 65 (R): 0.289 -0.708 0.690 2.541 0.050 0.123 RESID 66 (K): -2.546 -0.206 0.672 -0.179 -0.511 -0.066 RESID 67 (R): -0.422 0.045 -0.567 -0.556 -0.002 0.182 RESID 68 (I): -0.936 0.181 -0.920 0.004 0.813 0.478 RESID 69 (M): 5.575 -0.201 0.662 0.111 -0.947 0.276 RESID 70 (L): 1.749 0.351 ----- -1.705 2.143 -0.127 RESID 71 (P): ----- -0.121 ----- 0.975 0.070 ----- RESID 72 (P): ----- -0.293 0.447 0.582 0.051 ----- RESID 73 (E): -2.185 -0.171 -0.457 1.245 -1.183 0.379 RESID 74 (K): 1.704 0.062 0.179 -0.673 -1.377 0.270 RESID 75 (A): 7.452 -0.494 0.546 0.975 -0.679 0.065 RESID 76 (I): -5.777 -0.010 -1.143 -1.881 0.662 -0.714 RESID 77 (F): -2.395 -0.433 -0.573 0.286 0.296 -0.508 RESID 78 (I): -2.684 0.186 -2.189 -2.787 0.244 -0.722 RESID 79 (F): -1.190 0.457 2.303 -1.585 -0.589 0.207 RESID 80 (V): -4.386 -0.028 0.166 -0.834 0.255 -0.236 RESID 81 (N): 1.935 0.006 -0.640 0.637 0.106 0.570 RESID 82 (D): -2.292 -0.315 0.049 0.156 -0.899 0.150 RESID 83 (T): -1.638 0.099 -0.585 -0.529 0.836 0.244 RESID 84 (L): -3.576 0.563 ----- -0.232 0.068 -0.027 RESID 85 (P): ----- 0.101 ----- -0.270 -0.264 ----- RESID 86 (P): ----- 0.048 0.793 -0.030 -0.214 ----- RESID 87 (T): 5.687 -0.484 -0.040 0.573 0.110 0.192 RESID 88 (A): -3.083 0.066 -0.241 0.109 1.657 -0.108 RESID 89 (A): -2.672 -0.127 -0.116 1.204 1.843 0.074 RESID 90 (L): -2.976 0.483 1.645 -1.054 1.555 0.010 RESID 91 (M): -2.889 0.365 0.104 -2.427 -2.351 0.742 RESID 92 (S): -1.846 -0.088 0.128 -0.436 -1.345 0.328 RESID 93 (A): 3.527 0.222 1.836 0.413 0.187 -0.769 RESID 94 (I): 1.299 0.150 0.905 0.214 -1.666 0.136 RESID 95 (Y): 1.106 -0.219 -0.030 2.149 0.329 0.593 RESID 96 (Q): -2.557 -0.560 0.910 2.178 -1.270 -0.074 RESID 97 (E): -3.699 -0.197 1.340 1.309 0.407 -0.482 RESID 98 (H): -3.547 -0.010 1.988 2.301 1.631 0.338 RESID 99 (K): 1.445 0.169 -1.128 1.198 -0.742 0.501 RESID 100 (D): 3.588 -0.121 1.202 2.378 0.054 1.128 RESID 101 (K): 6.777 0.113 0.479 0.278 0.036 0.023 RESID 102 (D): 3.844 -0.366 -0.555 -0.524 -0.980 1.731 RESID 103 (G): -1.297 ----- -0.133 -0.022 ----- 0.068 RESID 104 (F): 0.909 0.182 -1.277 -0.157 0.434 2.099 RESID 105 (L): -2.079 0.686 -1.976 -0.514 1.541 -0.343 RESID 106 (Y): 6.245 0.150 1.071 1.916 0.181 0.708 RESID 107 (V): -0.629 0.555 0.707 -0.508 0.508 1.156 RESID 108 (T): 1.857 0.903 0.973 -1.842 0.976 0.929 RESID 109 (Y): -3.448 0.476 -0.558 -0.200 1.667 -0.854 RESID 110 (S): -4.739 -0.209 -1.984 0.354 0.103 -0.321 RESID 111 (G): 0.989 ----- -0.846 -0.688 ----- -0.574 RESID 112 (E): 0.976 0.083 -0.175 0.934 0.952 1.065 RESID 113 (N): -0.624 -0.563 0.854 -0.465 -0.719 -0.390 RESID 114 (T): -3.466 -0.571 -0.151 0.231 -0.519 -0.249 RESID 115 (F): 3.760 -0.188 0.302 1.359 0.065 0.024 DATA CS_STAT_INFO N RMS: 3.800 ppm Count: 106 Average Difference: -0.483 +/- 3.787 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 118 Average Difference: -0.018 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 105 Average Difference: -0.100 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 115 Average Difference: -0.220 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 112 Average Difference: -0.106 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 106 Average Difference: -0.183 +/- 0.560 ppm