For BMRB entry 19553: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.517 0.004 RESID 76 (P): C 176.427 176.427 176.126 0.301 RESID 76 (P): CA 63.057 63.057 62.507 0.550 RESID 76 (P): CB 32.361 32.361 32.254 0.107 RESID 77 (L): N 122.647 122.647 121.551 1.096 RESID 77 (L): HA 4.429 4.429 4.299 0.130 RESID 77 (L): C 175.532 175.532 176.604 -1.072 RESID 77 (L): CA 55.650 55.650 55.216 0.434 RESID 77 (L): CB 42.341 42.341 42.230 0.111 RESID 77 (L): H 8.571 8.571 7.564 1.007 RESID 78 (G): N 110.072 110.072 111.770 -1.698 RESID 78 (G): C 179.395 179.395 174.610 4.785 RESID 78 (G): CA 45.270 45.270 45.276 -0.006 RESID 78 (G): H 8.483 8.483 8.658 -0.175 RESID 79 (S): N 115.122 115.122 115.573 -0.451 RESID 79 (S): HA 4.549 4.549 4.067 0.482 RESID 79 (S): C 179.859 179.859 173.359 6.500 RESID 79 (S): CA 58.151 58.151 59.815 -1.664 RESID 79 (S): CB 64.330 64.330 63.463 0.867 RESID 79 (S): H 8.151 8.151 8.020 0.131 RESID 80 (D): N 122.779 122.779 118.376 4.403 RESID 80 (D): HA 4.753 4.753 5.312 -0.559 RESID 80 (D): C 178.137 178.137 174.859 3.278 RESID 80 (D): CA 54.028 54.028 52.993 1.035 RESID 80 (D): CB 41.202 41.202 43.721 -2.519 RESID 80 (D): H 8.294 8.294 7.646 0.648 RESID 81 (L): N 125.106 125.106 123.713 1.393 RESID 81 (L): HA 4.483 4.483 4.717 -0.234 RESID 81 (L): C 178.326 178.326 175.219 3.107 RESID 81 (L): CA 54.110 54.110 53.557 0.553 RESID 81 (L): CB 42.090 42.090 45.633 -3.543 RESID 81 (L): H 8.532 8.532 8.606 -0.074 RESID 82 (I): N 120.036 120.036 123.932 -3.896 RESID 82 (I): HA 4.820 4.820 4.808 0.012 RESID 82 (I): C 177.782 177.782 175.787 1.995 RESID 82 (I): CA 59.174 59.174 60.343 -1.169 RESID 82 (I): CB 40.919 40.919 39.252 1.667 RESID 82 (I): H 7.848 7.848 8.204 -0.355 RESID 83 (V): N 119.733 119.733 120.020 -0.287 RESID 83 (V): HA 4.430 4.430 4.653 -0.223 RESID 83 (V): C 179.809 179.809 173.817 5.992 RESID 83 (V): CA 59.453 59.453 59.227 0.226 RESID 83 (V): CB 35.153 35.153 35.962 -0.808 RESID 83 (V): H 8.511 8.511 8.904 -0.393 RESID 84 (H): N 122.907 122.907 120.369 2.538 RESID 84 (H): HA 5.560 5.560 5.521 0.039 RESID 84 (H): C 178.593 178.593 174.805 3.788 RESID 84 (H): CA 54.577 54.577 55.213 -0.636 RESID 84 (H): CB 30.967 30.967 31.383 -0.416 RESID 84 (H): H 8.908 8.908 8.573 0.335 RESID 85 (E): N 124.766 124.766 125.693 -0.927 RESID 85 (E): HA 4.766 4.766 4.606 0.160 RESID 85 (E): C 176.641 176.641 176.783 -0.142 RESID 85 (E): CA 56.372 56.372 54.691 1.681 RESID 85 (E): CB 32.921 32.921 29.592 3.329 RESID 85 (E): H 8.979 8.979 9.246 -0.267 RESID 86 (G): N 119.987 119.987 115.165 4.822 RESID 86 (G): C 178.249 178.249 174.783 3.466 RESID 86 (G): CA 47.276 47.276 45.475 1.801 RESID 86 (G): H 9.540 9.540 9.014 0.526 RESID 87 (G): N 108.242 108.242 105.680 2.562 RESID 87 (G): C 179.578 179.578 175.296 4.282 RESID 87 (G): CA 44.941 44.941 45.325 -0.384 RESID 87 (G): H 8.920 8.920 8.680 0.240 RESID 88 (K): N 121.010 121.010 123.824 -2.814 RESID 88 (K): HA 4.618 4.618 4.529 0.089 RESID 88 (K): C 178.241 178.241 175.788 2.453 RESID 88 (K): CA 54.917 54.917 55.218 -0.301 RESID 88 (K): CB 35.152 35.152 33.328 1.824 RESID 88 (K): H 7.858 7.858 7.676 0.182 RESID 89 (T): N 117.172 117.172 116.728 0.444 RESID 89 (T): HA 4.691 4.691 5.033 -0.342 RESID 89 (T): C 180.192 180.192 174.216 5.976 RESID 89 (T): CA 61.646 61.646 61.435 0.211 RESID 89 (T): CB 70.339 70.339 69.399 0.940 RESID 89 (T): H 8.230 8.230 8.152 0.078 RESID 90 (Y): N 123.521 123.521 124.518 -0.997 RESID 90 (Y): HA 4.679 4.679 4.800 -0.121 RESID 90 (Y): C 179.282 179.282 174.651 4.631 RESID 90 (Y): CA 56.407 56.407 56.522 -0.115 RESID 90 (Y): CB 40.972 40.972 43.448 -2.476 RESID 90 (Y): H 8.927 8.927 8.984 -0.057 RESID 91 (H): N 120.999 120.999 119.844 1.155 RESID 91 (H): HA 5.086 5.086 5.167 -0.081 RESID 91 (H): C 178.719 178.719 175.085 3.634 RESID 91 (H): CA 54.983 54.983 55.505 -0.522 RESID 91 (H): CB 29.492 29.492 32.209 -2.716 RESID 91 (H): H 8.987 8.987 8.643 0.344 RESID 92 (V): N 120.849 120.849 123.980 -3.131 RESID 92 (V): HA 4.400 4.400 4.196 0.204 RESID 92 (V): C 180.110 180.110 173.874 6.236 RESID 92 (V): CA 60.160 60.160 61.503 -1.343 RESID 92 (V): CB 34.543 34.543 33.548 0.995 RESID 92 (V): H 8.677 8.677 9.085 -0.408 RESID 93 (V): N 121.626 121.626 126.181 -4.555 RESID 93 (V): HA 4.181 4.181 4.741 -0.560 RESID 93 (V): C 178.555 178.555 174.812 3.743 RESID 93 (V): CA 60.547 60.547 60.168 0.379 RESID 93 (V): CB 34.275 34.275 34.731 -0.456 RESID 93 (V): H 7.997 7.997 8.161 -0.164 RESID 94 (C): N 123.035 123.035 126.902 -3.867 RESID 94 (C): HA 4.393 4.393 4.582 -0.189 RESID 94 (C): CA 53.491 53.491 58.317 -4.826 RESID 94 (C): CB 41.492 41.492 26.600 14.892 RESID 94 (C): H 7.890 7.890 8.373 -0.483 RESID 95 (H): HA 4.433 4.433 4.535 -0.102 RESID 95 (H): C 179.991 179.991 174.606 5.385 RESID 95 (H): CA 55.411 55.411 56.499 -1.088 RESID 95 (H): CB 31.275 31.275 30.810 0.465 RESID 96 (E): N 117.019 117.019 118.292 -1.273 RESID 96 (E): HA 4.841 4.841 4.766 0.075 RESID 96 (E): C 178.360 178.360 175.587 2.773 RESID 96 (E): CA 54.440 54.440 54.800 -0.360 RESID 96 (E): CB 32.505 32.505 31.859 0.646 RESID 96 (E): H 7.623 7.623 8.099 -0.476 RESID 97 (E): N 121.779 121.779 121.946 -0.167 RESID 97 (E): HA 4.443 4.443 4.330 0.113 RESID 97 (E): C 176.658 176.658 176.335 0.323 RESID 97 (E): CA 57.932 57.932 56.809 1.123 RESID 97 (E): CB 30.651 30.651 29.486 1.165 RESID 97 (E): H 9.280 9.280 8.783 0.497 RESID 98 (G): N 109.900 109.900 112.903 -3.003 RESID 98 (G): CA 44.276 44.276 44.551 -0.275 RESID 98 (G): H 8.745 8.745 7.989 0.756 RESID 99 (P): HA 5.669 5.669 5.462 0.207 RESID 99 (P): C 176.795 176.795 176.232 0.563 RESID 99 (P): CA 62.571 62.571 62.600 -0.029 RESID 99 (P): CB 33.687 33.687 32.388 1.299 RESID 100 (I): N 118.686 118.686 118.872 -0.186 RESID 100 (I): HA 4.907 4.907 5.098 -0.191 RESID 100 (I): CA 59.206 59.206 57.677 1.529 RESID 100 (I): CB 40.104 40.104 39.705 0.399 RESID 100 (I): H 9.748 9.748 9.069 0.679 RESID 101 (P): HA 4.131 4.131 4.659 -0.528 RESID 101 (P): C 177.525 177.525 176.413 1.112 RESID 101 (P): CA 63.083 63.083 62.946 0.137 RESID 101 (P): CB 31.670 31.670 33.061 -1.391 RESID 102 (H): N 123.222 123.222 119.811 3.411 RESID 102 (H): HA 4.588 4.588 4.738 -0.150 RESID 102 (H): CA 52.564 52.564 54.103 -1.539 RESID 102 (H): CB 31.870 31.870 31.813 0.057 RESID 102 (H): H 8.717 8.717 8.509 0.208 RESID 103 (P): HA 4.281 4.281 4.319 -0.038 RESID 103 (P): CA 63.475 63.475 65.014 -1.539 RESID 103 (P): CB 31.986 31.986 32.177 -0.191 RESID 104 (G): N 106.530 106.530 106.414 0.116 RESID 104 (G): C 180.058 180.058 174.160 5.898 RESID 104 (G): CA 44.711 44.711 45.485 -0.774 RESID 104 (G): H 9.682 9.682 8.370 1.312 RESID 105 (N): N 118.099 118.099 119.330 -1.231 RESID 105 (N): HA 4.676 4.676 4.860 -0.184 RESID 105 (N): C 178.082 178.082 175.669 2.413 RESID 105 (N): CA 53.234 53.234 51.283 1.951 RESID 105 (N): CB 39.173 39.173 38.389 0.784 RESID 105 (N): H 6.870 6.870 7.387 -0.517 RESID 106 (V): N 123.752 123.752 119.066 4.686 RESID 106 (V): HA 4.579 4.579 3.931 0.648 RESID 106 (V): C 178.463 178.463 176.960 1.503 RESID 106 (V): CA 63.313 63.313 64.839 -1.526 RESID 106 (V): CB 31.612 31.612 31.671 -0.059 RESID 106 (V): H 8.774 8.774 8.787 -0.013 RESID 107 (H): N 116.712 116.712 119.852 -3.140 RESID 107 (H): HA 4.590 4.590 4.507 0.083 RESID 107 (H): C 180.421 180.421 174.858 5.563 RESID 107 (H): CA 56.649 56.649 57.953 -1.304 RESID 107 (H): CB 27.754 27.754 29.664 -1.910 RESID 107 (H): H 9.171 9.171 8.545 0.626 RESID 108 (K): N 119.379 119.379 116.754 2.625 RESID 108 (K): HA 5.118 5.118 4.805 0.313 RESID 108 (K): C 181.487 181.487 174.708 6.779 RESID 108 (K): CA 54.558 54.558 54.884 -0.326 RESID 108 (K): CB 39.349 39.349 36.598 2.751 RESID 108 (K): H 7.627 7.627 7.677 -0.050 RESID 109 (Y): N 114.203 114.203 117.204 -3.001 RESID 109 (Y): HA 4.577 4.577 4.813 -0.236 RESID 109 (Y): C 181.588 181.588 172.720 8.868 RESID 109 (Y): CA 56.367 56.367 55.776 0.591 RESID 109 (Y): CB 37.795 37.795 40.929 -3.134 RESID 109 (Y): H 9.006 9.006 9.149 -0.143 RESID 110 (I): N 119.840 119.840 118.565 1.275 RESID 110 (I): HA 4.685 4.685 4.630 0.055 RESID 110 (I): C 178.917 178.917 174.828 4.089 RESID 110 (I): CA 59.240 59.240 59.265 -0.025 RESID 110 (I): CB 41.230 41.230 41.437 -0.207 RESID 110 (I): H 8.764 8.764 9.050 -0.286 RESID 111 (I): N 124.346 124.346 126.845 -2.499 RESID 111 (I): HA 4.332 4.332 4.426 -0.094 RESID 111 (I): C 175.896 175.896 174.995 0.901 RESID 111 (I): CA 60.701 60.701 60.110 0.591 RESID 111 (I): CB 39.513 39.513 38.258 1.255 RESID 111 (I): H 9.032 9.032 8.685 0.347 RESID 112 (C): N 128.772 128.772 128.856 -0.084 RESID 112 (C): HA 5.081 5.081 5.222 -0.141 RESID 112 (C): C 178.268 178.268 174.616 3.652 RESID 112 (C): CA 57.242 57.242 58.057 -0.815 RESID 112 (C): CB 43.955 43.955 27.686 16.269 RESID 112 (C): H 8.517 8.517 8.334 0.183 RESID 113 (S): N 120.988 120.988 120.074 0.914 RESID 113 (S): HA 4.996 4.996 4.764 0.232 RESID 113 (S): C 182.750 182.750 172.919 9.831 RESID 113 (S): CA 57.517 57.517 57.016 0.501 RESID 113 (S): CB 65.528 65.528 66.962 -1.434 RESID 113 (S): H 9.361 9.361 9.411 -0.050 RESID 114 (K): N 123.657 123.657 124.488 -0.831 RESID 114 (K): HA 4.604 4.604 4.599 0.005 RESID 114 (K): C 176.524 176.524 176.705 -0.181 RESID 114 (K): CA 54.862 54.862 55.084 -0.222 RESID 114 (K): CB 34.383 34.383 33.420 0.963 RESID 114 (K): H 8.899 8.899 8.610 0.289 RESID 115 (S): N 119.515 119.515 124.328 -4.813 RESID 115 (S): HA 4.589 4.589 4.741 -0.152 RESID 115 (S): C 178.064 178.064 174.325 3.739 RESID 115 (S): CA 56.468 56.468 57.195 -0.727 RESID 115 (S): CB 63.236 63.236 63.108 0.127 RESID 115 (S): H 8.560 8.560 9.018 -0.458 RESID 116 (G): N 118.606 118.606 115.003 3.603 RESID 116 (G): C 178.577 178.577 174.936 3.641 RESID 116 (G): CA 46.947 46.947 46.667 0.280 RESID 116 (G): H 9.067 9.067 8.528 0.539 RESID 117 (S): N 121.443 121.443 119.229 2.214 RESID 117 (S): HA 4.310 4.310 4.711 -0.401 RESID 117 (S): C 180.107 180.107 173.260 6.847 RESID 117 (S): CA 58.416 58.416 57.688 0.728 RESID 117 (S): CB 63.758 63.758 64.011 -0.253 RESID 117 (S): H 8.908 8.908 8.307 0.601 RESID 118 (L): N 123.028 123.028 123.243 -0.215 RESID 118 (L): HA 4.586 4.586 4.774 -0.188 RESID 118 (L): C 177.894 177.894 174.846 3.048 RESID 118 (L): CA 54.117 54.117 54.134 -0.017 RESID 118 (L): CB 44.230 44.230 45.074 -0.844 RESID 118 (L): H 7.763 7.763 7.570 0.193 RESID 119 (W): N 120.523 120.523 124.181 -3.658 RESID 119 (W): HA 5.218 5.218 5.213 0.005 RESID 119 (W): C 177.735 177.735 175.934 1.801 RESID 119 (W): CA 56.441 56.441 56.644 -0.203 RESID 119 (W): CB 32.181 32.181 30.709 1.472 RESID 119 (W): H 8.102 8.102 8.358 -0.256 RESID 120 (Y): N 119.365 119.365 123.499 -4.134 RESID 120 (Y): HA 4.855 4.855 4.815 0.040 RESID 120 (Y): C 179.683 179.683 174.514 5.169 RESID 120 (Y): CA 56.427 56.427 57.468 -1.041 RESID 120 (Y): CB 40.788 40.788 41.261 -0.474 RESID 120 (Y): H 9.495 9.495 9.507 -0.012 RESID 121 (I): N 111.471 111.471 119.089 -7.618 RESID 121 (I): HA 5.695 5.695 5.567 0.128 RESID 121 (I): C 177.137 177.137 175.292 1.845 RESID 121 (I): CA 58.266 58.266 58.579 -0.313 RESID 121 (I): CB 43.191 43.191 41.973 1.218 RESID 121 (I): H 8.338 8.338 8.458 -0.120 RESID 122 (T): N 116.120 116.120 120.021 -3.901 RESID 122 (T): HA 4.493 4.493 4.500 -0.007 RESID 122 (T): C 180.251 180.251 172.324 7.927 RESID 122 (T): CA 61.437 61.437 61.809 -0.372 RESID 122 (T): CB 71.892 71.892 70.922 0.969 RESID 122 (T): H 7.796 7.796 8.591 -0.795 RESID 123 (V): N 128.072 128.072 127.975 0.097 RESID 123 (V): HA 4.272 4.272 4.486 -0.214 RESID 123 (V): C 178.576 178.576 174.683 3.893 RESID 123 (V): CA 62.958 62.958 61.283 1.675 RESID 123 (V): CB 32.032 32.032 32.530 -0.498 RESID 123 (V): H 9.009 9.009 8.564 0.445 RESID 124 (M): N 127.234 127.234 128.640 -1.406 RESID 124 (M): HA 5.053 5.053 4.927 0.126 RESID 124 (M): CA 50.145 50.145 51.375 -1.230 RESID 124 (M): CB 33.625 33.625 33.824 -0.199 RESID 124 (M): H 8.799 8.799 8.627 0.172 RESID 125 (P): HA 4.891 4.891 4.513 0.378 RESID 125 (P): C 174.594 174.594 175.918 -1.324 RESID 125 (P): CA 61.564 61.564 62.149 -0.585 RESID 125 (P): CB 31.310 31.310 32.216 -0.906 RESID 126 (C): N 119.444 119.444 121.920 -2.476 RESID 126 (C): HA 5.131 5.131 4.756 0.375 RESID 126 (C): C 177.425 177.425 175.305 2.120 RESID 126 (C): CA 53.556 53.556 56.895 -3.339 RESID 126 (C): CB 38.277 38.277 29.399 8.878 RESID 126 (C): H 8.355 8.355 8.605 -0.250 RESID 127 (S): N 117.888 117.888 116.478 1.410 RESID 127 (S): HA 4.382 4.382 4.516 -0.134 RESID 127 (S): C 178.499 178.499 174.248 4.251 RESID 127 (S): CA 59.179 59.179 59.128 0.051 RESID 127 (S): CB 63.503 63.503 63.780 -0.277 RESID 127 (S): H 8.255 8.255 8.636 -0.381 RESID 128 (I): N 125.176 125.176 122.265 2.911 RESID 128 (I): HA 3.988 3.988 3.994 -0.006 RESID 128 (I): C 176.825 176.825 177.716 -0.891 RESID 128 (I): CA 63.307 63.307 63.140 0.167 RESID 128 (I): CB 37.625 37.625 37.870 -0.245 RESID 128 (I): H 8.727 8.727 8.626 0.101 RESID 129 (G): N 114.581 114.581 115.900 -1.319 RESID 129 (G): C 178.928 178.928 174.062 4.866 RESID 129 (G): CA 44.884 44.884 45.004 -0.120 RESID 129 (G): H 8.888 8.888 8.669 0.219 RESID 130 (T): N 110.279 110.279 114.252 -3.973 RESID 130 (T): HA 5.294 5.294 5.249 0.045 RESID 130 (T): C 180.377 180.377 173.187 7.190 RESID 130 (T): CA 60.262 60.262 60.481 -0.219 RESID 130 (T): CB 72.701 72.701 72.051 0.650 RESID 130 (T): H 8.132 8.132 7.767 0.365 RESID 131 (K): N 117.394 117.394 118.405 -1.011 RESID 131 (K): HA 4.829 4.829 4.900 -0.071 RESID 131 (K): C 179.939 179.939 174.352 5.587 RESID 131 (K): CA 54.053 54.053 54.463 -0.410 RESID 131 (K): CB 35.945 35.945 36.080 -0.135 RESID 131 (K): H 9.579 9.579 9.001 0.578 RESID 132 (F): N 123.518 123.518 122.799 0.719 RESID 132 (F): HA 4.393 4.393 4.904 -0.511 RESID 132 (F): C 178.908 178.908 175.565 3.343 RESID 132 (F): CA 59.926 59.926 58.469 1.457 RESID 132 (F): CB 39.295 39.295 40.683 -1.388 RESID 132 (F): H 9.347 9.347 8.698 0.649 RESID 133 (D): N 130.494 130.494 127.567 2.927 RESID 133 (D): HA 4.976 4.976 5.013 -0.037 RESID 133 (D): CA 49.851 49.851 50.667 -0.816 RESID 133 (D): CB 43.416 43.416 43.110 0.306 RESID 133 (D): H 8.091 8.091 8.483 -0.392 RESID 134 (P): HA 4.077 4.077 4.565 -0.488 RESID 134 (P): C 176.646 176.646 177.158 -0.512 RESID 134 (P): CA 63.636 63.636 64.946 -1.310 RESID 134 (P): CB 32.800 32.800 32.202 0.598 RESID 135 (I): N 118.026 118.026 116.412 1.614 RESID 135 (I): HA 3.900 3.900 4.023 -0.123 RESID 135 (I): C 175.842 175.842 177.264 -1.422 RESID 135 (I): CA 63.390 63.390 62.044 1.346 RESID 135 (I): CB 35.916 35.916 37.736 -1.820 RESID 135 (I): H 7.844 7.844 7.626 0.218 RESID 136 (S): N 113.845 113.845 113.712 0.133 RESID 136 (S): HA 4.144 4.144 4.255 -0.111 RESID 136 (S): C 178.752 178.752 174.386 4.366 RESID 136 (S): CA 59.461 59.461 59.945 -0.484 RESID 136 (S): CB 63.840 63.840 63.855 -0.015 RESID 136 (S): H 7.779 7.779 9.011 -1.232 RESID 137 (R): N 116.720 116.720 116.047 0.673 RESID 137 (R): HA 3.231 3.231 3.869 -0.638 RESID 137 (R): C 180.002 180.002 174.029 5.973 RESID 137 (R): CA 57.110 57.110 56.767 0.343 RESID 137 (R): CB 26.203 26.203 27.234 -1.031 RESID 137 (R): H 7.935 7.935 7.882 0.053 RESID 138 (N): N 113.845 113.845 113.503 0.342 RESID 138 (N): HA 4.701 4.701 4.559 0.142 RESID 138 (N): C 179.580 179.580 172.500 7.080 RESID 138 (N): CA 50.812 50.812 51.271 -0.459 RESID 138 (N): CB 41.745 41.745 41.067 0.678 RESID 138 (N): H 6.857 6.857 7.021 -0.164 RESID 139 (C): N 120.168 120.168 119.405 0.763 RESID 139 (C): HA 5.220 5.220 5.284 -0.064 RESID 139 (C): C 178.616 178.616 175.437 3.179 RESID 139 (C): CA 56.188 56.188 58.005 -1.817 RESID 139 (C): CB 40.808 40.808 27.276 13.532 RESID 139 (C): H 8.519 8.519 8.465 0.054 RESID 140 (V): N 119.928 119.928 120.581 -0.653 RESID 140 (V): HA 4.667 4.667 4.624 0.043 RESID 140 (V): C 178.299 178.299 174.413 3.886 RESID 140 (V): CA 59.138 59.138 59.877 -0.739 RESID 140 (V): CB 35.402 35.402 34.164 1.238 RESID 140 (V): H 9.531 9.531 9.227 0.304 RESID 141 (L): N 121.749 121.749 123.950 -2.201 RESID 141 (L): HA 4.009 4.009 4.336 -0.327 RESID 141 (L): C 176.847 176.847 175.711 1.136 RESID 141 (L): CA 56.842 56.842 54.944 1.898 RESID 141 (L): CB 42.202 42.202 42.006 0.196 RESID 141 (L): H 8.363 8.363 8.535 -0.172 RESID 142 (D): N 123.416 123.416 128.793 -5.377 RESID 142 (D): HA 4.627 4.627 4.548 0.079 RESID 142 (D): C 179.175 179.175 174.809 4.366 RESID 142 (D): CA 53.044 53.044 54.935 -1.891 RESID 142 (D): CB 40.741 40.741 41.071 -0.330 RESID 142 (D): H 8.271 8.271 8.244 0.027 N HA C CA CB H RESID 77 (L): 1.096 0.130 -1.072 0.434 0.111 1.007 RESID 78 (G): -1.698 ----- 4.785 -0.006 ----- -0.175 RESID 79 (S): -0.451 0.482 6.500 -1.664 0.867 0.131 RESID 80 (D): 4.403 -0.559 3.278 1.035 -2.519 0.648 RESID 81 (L): 1.393 -0.234 3.107 0.553 -3.543 -0.074 RESID 82 (I): -3.896 0.012 1.995 -1.169 1.667 -0.355 RESID 83 (V): -0.287 -0.223 5.992 0.226 -0.808 -0.393 RESID 84 (H): 2.538 0.039 3.788 -0.636 -0.416 0.335 RESID 85 (E): -0.927 0.160 -0.142 1.681 3.329 -0.267 RESID 86 (G): 4.822 ----- 3.466 1.801 ----- 0.526 RESID 87 (G): 2.562 ----- 4.282 -0.384 ----- 0.240 RESID 88 (K): -2.814 0.089 2.453 -0.301 1.824 0.182 RESID 89 (T): 0.444 -0.342 5.976 0.211 0.940 0.078 RESID 90 (Y): -0.997 -0.121 4.631 -0.115 -2.476 -0.057 RESID 91 (H): 1.155 -0.081 3.634 -0.522 -2.716 0.344 RESID 92 (V): -3.131 0.204 6.236 -1.343 0.995 -0.408 RESID 93 (V): -4.555 -0.560 3.743 0.379 -0.456 -0.164 RESID 94 (C): -3.867 -0.189 ----- -4.826 14.892 -0.483 RESID 95 (H): ----- -0.102 5.385 -1.088 0.465 ----- RESID 96 (E): -1.273 0.075 2.773 -0.360 0.646 -0.476 RESID 97 (E): -0.167 0.113 0.323 1.123 1.165 0.497 RESID 98 (G): -3.003 ----- ----- -0.275 ----- 0.756 RESID 99 (P): ----- 0.207 0.563 -0.029 1.299 ----- RESID 100 (I): -0.186 -0.191 ----- 1.529 0.399 0.679 RESID 101 (P): ----- -0.528 1.112 0.137 -1.391 ----- RESID 102 (H): 3.411 -0.150 ----- -1.539 0.057 0.208 RESID 103 (P): ----- -0.038 ----- -1.539 -0.191 ----- RESID 104 (G): 0.116 ----- 5.898 -0.774 ----- 1.312 RESID 105 (N): -1.231 -0.184 2.413 1.951 0.784 -0.517 RESID 106 (V): 4.686 0.648 1.503 -1.526 -0.059 -0.013 RESID 107 (H): -3.140 0.083 5.563 -1.304 -1.910 0.626 RESID 108 (K): 2.625 0.313 6.779 -0.326 2.751 -0.050 RESID 109 (Y): -3.001 -0.236 8.868 0.591 -3.134 -0.143 RESID 110 (I): 1.275 0.055 4.089 -0.025 -0.207 -0.286 RESID 111 (I): -2.499 -0.094 0.901 0.591 1.255 0.347 RESID 112 (C): -0.084 -0.141 3.652 -0.815 16.269 0.183 RESID 113 (S): 0.914 0.232 9.831 0.501 -1.434 -0.050 RESID 114 (K): -0.831 0.005 -0.181 -0.222 0.963 0.289 RESID 115 (S): -4.813 -0.152 3.739 -0.727 0.127 -0.458 RESID 116 (G): 3.603 ----- 3.641 0.280 ----- 0.539 RESID 117 (S): 2.214 -0.401 6.847 0.728 -0.253 0.601 RESID 118 (L): -0.215 -0.188 3.048 -0.017 -0.844 0.193 RESID 119 (W): -3.658 0.005 1.801 -0.203 1.472 -0.256 RESID 120 (Y): -4.134 0.040 5.169 -1.041 -0.474 -0.012 RESID 121 (I): -7.618 0.128 1.845 -0.313 1.218 -0.120 RESID 122 (T): -3.901 -0.007 7.927 -0.372 0.969 -0.795 RESID 123 (V): 0.097 -0.214 3.893 1.675 -0.498 0.445 RESID 124 (M): -1.406 0.126 ----- -1.230 -0.199 0.172 RESID 125 (P): ----- 0.378 -1.324 -0.585 -0.906 ----- RESID 126 (C): -2.476 0.375 2.120 -3.339 8.878 -0.250 RESID 127 (S): 1.410 -0.134 4.251 0.051 -0.277 -0.381 RESID 128 (I): 2.911 -0.006 -0.891 0.167 -0.245 0.101 RESID 129 (G): -1.319 ----- 4.866 -0.120 ----- 0.219 RESID 130 (T): -3.973 0.045 7.190 -0.219 0.650 0.365 RESID 131 (K): -1.011 -0.071 5.587 -0.410 -0.135 0.578 RESID 132 (F): 0.719 -0.511 3.343 1.457 -1.388 0.649 RESID 133 (D): 2.927 -0.037 ----- -0.816 0.306 -0.392 RESID 134 (P): ----- -0.488 -0.512 -1.310 0.598 ----- RESID 135 (I): 1.614 -0.123 -1.422 1.346 -1.820 0.218 RESID 136 (S): 0.133 -0.111 4.366 -0.484 -0.015 -1.232 RESID 137 (R): 0.673 -0.638 5.973 0.343 -1.031 0.053 RESID 138 (N): 0.342 0.142 7.080 -0.459 0.678 -0.164 RESID 139 (C): 0.763 -0.064 3.179 -1.817 13.532 0.054 RESID 140 (V): -0.653 0.043 3.886 -0.739 1.238 0.304 RESID 141 (L): -2.201 -0.327 1.136 1.898 0.196 -0.172 RESID 142 (D): -5.377 0.079 4.366 -1.891 -0.330 0.027 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 60 Average Difference: 0.532 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 74 Average Difference: -0.003 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 4.388 ppm Count: 60 Average Difference: -3.559 +/- 2.589 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 67 Average Difference: 0.233 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 3.764 ppm Count: 60 Average Difference: -0.849 +/- 3.698 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 60 Average Difference: -0.079 +/- 0.444 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.480 0.041 RESID 76 (P): C 176.427 176.427 176.128 0.299 RESID 76 (P): CA 63.057 63.057 63.173 -0.116 RESID 76 (P): CB 32.361 32.361 31.374 0.987 RESID 77 (L): N 122.647 122.647 124.834 -2.187 RESID 77 (L): HA 4.429 4.429 4.441 -0.012 RESID 77 (L): C 175.532 175.532 177.393 -1.861 RESID 77 (L): CA 55.650 55.650 54.123 1.527 RESID 77 (L): CB 42.341 42.341 43.374 -1.033 RESID 77 (L): H 8.571 8.571 7.936 0.635 RESID 78 (G): N 110.072 110.072 106.213 3.859 RESID 78 (G): C 179.395 179.395 175.856 3.539 RESID 78 (G): CA 45.270 45.270 45.776 -0.506 RESID 78 (G): H 8.483 8.483 8.740 -0.257 RESID 79 (S): N 115.122 115.122 115.052 0.070 RESID 79 (S): HA 4.549 4.549 4.190 0.359 RESID 79 (S): C 179.859 179.859 174.086 5.773 RESID 79 (S): CA 58.151 58.151 60.503 -2.352 RESID 79 (S): CB 64.330 64.330 63.803 0.527 RESID 79 (S): H 8.151 8.151 8.268 -0.117 RESID 80 (D): N 122.779 122.779 119.111 3.668 RESID 80 (D): HA 4.753 4.753 5.151 -0.398 RESID 80 (D): C 178.137 178.137 174.357 3.780 RESID 80 (D): CA 54.028 54.028 53.907 0.121 RESID 80 (D): CB 41.202 41.202 42.510 -1.308 RESID 80 (D): H 8.294 8.294 7.620 0.674 RESID 81 (L): N 125.106 125.106 127.208 -2.102 RESID 81 (L): HA 4.483 4.483 4.789 -0.306 RESID 81 (L): C 178.326 178.326 174.901 3.425 RESID 81 (L): CA 54.110 54.110 53.510 0.600 RESID 81 (L): CB 42.090 42.090 45.983 -3.893 RESID 81 (L): H 8.532 8.532 8.755 -0.223 RESID 82 (I): N 120.036 120.036 125.500 -5.464 RESID 82 (I): HA 4.820 4.820 4.854 -0.034 RESID 82 (I): C 177.782 177.782 175.548 2.234 RESID 82 (I): CA 59.174 59.174 60.133 -0.959 RESID 82 (I): CB 40.919 40.919 39.345 1.574 RESID 82 (I): H 7.848 7.848 8.294 -0.446 RESID 83 (V): N 119.733 119.733 120.517 -0.784 RESID 83 (V): HA 4.430 4.430 4.729 -0.299 RESID 83 (V): C 179.809 179.809 174.210 5.599 RESID 83 (V): CA 59.453 59.453 59.458 -0.005 RESID 83 (V): CB 35.153 35.153 35.701 -0.548 RESID 83 (V): H 8.511 8.511 9.009 -0.498 RESID 84 (H): N 122.907 122.907 121.740 1.167 RESID 84 (H): HA 5.560 5.560 5.145 0.415 RESID 84 (H): C 178.593 178.593 174.866 3.727 RESID 84 (H): CA 54.577 54.577 56.164 -1.587 RESID 84 (H): CB 30.967 30.967 30.046 0.921 RESID 84 (H): H 8.908 8.908 8.681 0.227 RESID 85 (E): N 124.766 124.766 125.763 -0.997 RESID 85 (E): HA 4.766 4.766 4.538 0.228 RESID 85 (E): C 176.641 176.641 176.495 0.146 RESID 85 (E): CA 56.372 56.372 55.605 0.767 RESID 85 (E): CB 32.921 32.921 31.232 1.690 RESID 85 (E): H 8.979 8.979 9.165 -0.186 RESID 86 (G): N 119.987 119.987 114.649 5.338 RESID 86 (G): C 178.249 178.249 174.944 3.305 RESID 86 (G): CA 47.276 47.276 45.847 1.429 RESID 86 (G): H 9.540 9.540 9.222 0.318 RESID 87 (G): N 108.242 108.242 105.773 2.469 RESID 87 (G): C 179.578 179.578 174.850 4.728 RESID 87 (G): CA 44.941 44.941 45.098 -0.157 RESID 87 (G): H 8.920 8.920 8.631 0.289 RESID 88 (K): N 121.010 121.010 122.772 -1.762 RESID 88 (K): HA 4.618 4.618 4.548 0.070 RESID 88 (K): C 178.241 178.241 175.914 2.327 RESID 88 (K): CA 54.917 54.917 54.346 0.571 RESID 88 (K): CB 35.152 35.152 33.355 1.797 RESID 88 (K): H 7.858 7.858 7.661 0.197 RESID 89 (T): N 117.172 117.172 115.917 1.255 RESID 89 (T): HA 4.691 4.691 5.053 -0.362 RESID 89 (T): C 180.192 180.192 174.284 5.908 RESID 89 (T): CA 61.646 61.646 62.085 -0.439 RESID 89 (T): CB 70.339 70.339 68.842 1.497 RESID 89 (T): H 8.230 8.230 8.294 -0.064 RESID 90 (Y): N 123.521 123.521 125.475 -1.954 RESID 90 (Y): HA 4.679 4.679 4.846 -0.167 RESID 90 (Y): C 179.282 179.282 175.168 4.114 RESID 90 (Y): CA 56.407 56.407 56.814 -0.407 RESID 90 (Y): CB 40.972 40.972 42.903 -1.931 RESID 90 (Y): H 8.927 8.927 9.030 -0.103 RESID 91 (H): N 120.999 120.999 121.143 -0.144 RESID 91 (H): HA 5.086 5.086 4.954 0.132 RESID 91 (H): C 178.719 178.719 174.983 3.736 RESID 91 (H): CA 54.983 54.983 56.304 -1.321 RESID 91 (H): CB 29.492 29.492 31.747 -2.255 RESID 91 (H): H 8.987 8.987 8.753 0.234 RESID 92 (V): N 120.849 120.849 124.203 -3.354 RESID 92 (V): HA 4.400 4.400 4.214 0.186 RESID 92 (V): C 180.110 180.110 174.187 5.923 RESID 92 (V): CA 60.160 60.160 61.684 -1.524 RESID 92 (V): CB 34.543 34.543 33.169 1.374 RESID 92 (V): H 8.677 8.677 9.062 -0.385 RESID 93 (V): N 121.626 121.626 126.145 -4.519 RESID 93 (V): HA 4.181 4.181 4.592 -0.411 RESID 93 (V): C 178.555 178.555 175.347 3.208 RESID 93 (V): CA 60.547 60.547 60.587 -0.040 RESID 93 (V): CB 34.275 34.275 34.739 -0.463 RESID 93 (V): H 7.997 7.997 8.343 -0.346 RESID 94 (C): N 123.035 123.035 126.117 -3.082 RESID 94 (C): HA 4.393 4.393 4.648 -0.255 RESID 94 (C): CA 53.491 53.491 58.144 -4.653 RESID 94 (C): CB 41.492 41.492 26.873 14.618 RESID 94 (C): H 7.890 7.890 8.802 -0.912 RESID 95 (H): HA 4.433 4.433 4.341 0.092 RESID 95 (H): C 179.991 179.991 174.068 5.923 RESID 95 (H): CA 55.411 55.411 56.833 -1.422 RESID 95 (H): CB 31.275 31.275 30.594 0.681 RESID 96 (E): N 117.019 117.019 118.520 -1.501 RESID 96 (E): HA 4.841 4.841 4.665 0.176 RESID 96 (E): C 178.360 178.360 174.617 3.743 RESID 96 (E): CA 54.440 54.440 55.365 -0.925 RESID 96 (E): CB 32.505 32.505 32.407 0.098 RESID 96 (E): H 7.623 7.623 7.771 -0.148 RESID 97 (E): N 121.779 121.779 121.108 0.671 RESID 97 (E): HA 4.443 4.443 4.607 -0.164 RESID 97 (E): C 176.658 176.658 175.936 0.722 RESID 97 (E): CA 57.932 57.932 56.686 1.246 RESID 97 (E): CB 30.651 30.651 30.746 -0.095 RESID 97 (E): H 9.280 9.280 8.854 0.426 RESID 98 (G): N 109.900 109.900 110.991 -1.091 RESID 98 (G): CA 44.276 44.276 44.298 -0.022 RESID 98 (G): H 8.745 8.745 8.304 0.441 RESID 99 (P): HA 5.669 5.669 5.577 0.092 RESID 99 (P): C 176.795 176.795 175.916 0.879 RESID 99 (P): CA 62.571 62.571 62.384 0.187 RESID 99 (P): CB 33.687 33.687 32.979 0.708 RESID 100 (I): N 118.686 118.686 117.446 1.240 RESID 100 (I): HA 4.907 4.907 5.165 -0.258 RESID 100 (I): CA 59.206 59.206 57.201 2.005 RESID 100 (I): CB 40.104 40.104 39.619 0.485 RESID 100 (I): H 9.748 9.748 8.909 0.839 RESID 101 (P): HA 4.131 4.131 4.751 -0.620 RESID 101 (P): C 177.525 177.525 176.520 1.005 RESID 101 (P): CA 63.083 63.083 62.823 0.260 RESID 101 (P): CB 31.670 31.670 33.042 -1.372 RESID 102 (H): N 123.222 123.222 119.706 3.516 RESID 102 (H): HA 4.588 4.588 4.671 -0.083 RESID 102 (H): CA 52.564 52.564 54.613 -2.049 RESID 102 (H): CB 31.870 31.870 32.202 -0.332 RESID 102 (H): H 8.717 8.717 8.633 0.084 RESID 103 (P): HA 4.281 4.281 4.290 -0.009 RESID 103 (P): CA 63.475 63.475 64.170 -0.695 RESID 103 (P): CB 31.986 31.986 32.045 -0.059 RESID 104 (G): N 106.530 106.530 107.715 -1.185 RESID 104 (G): C 180.058 180.058 173.883 6.175 RESID 104 (G): CA 44.711 44.711 45.008 -0.297 RESID 104 (G): H 9.682 9.682 7.806 1.876 RESID 105 (N): N 118.099 118.099 119.701 -1.602 RESID 105 (N): HA 4.676 4.676 4.846 -0.170 RESID 105 (N): C 178.082 178.082 176.247 1.835 RESID 105 (N): CA 53.234 53.234 51.417 1.817 RESID 105 (N): CB 39.173 39.173 39.783 -0.610 RESID 105 (N): H 6.870 6.870 7.758 -0.888 RESID 106 (V): N 123.752 123.752 120.470 3.282 RESID 106 (V): HA 4.579 4.579 3.841 0.738 RESID 106 (V): C 178.463 178.463 176.615 1.848 RESID 106 (V): CA 63.313 63.313 64.627 -1.314 RESID 106 (V): CB 31.612 31.612 30.654 0.958 RESID 106 (V): H 8.774 8.774 8.780 -0.006 RESID 107 (H): N 116.712 116.712 118.575 -1.863 RESID 107 (H): HA 4.590 4.590 4.768 -0.178 RESID 107 (H): C 180.421 180.421 175.786 4.635 RESID 107 (H): CA 56.649 56.649 58.189 -1.540 RESID 107 (H): CB 27.754 27.754 29.318 -1.564 RESID 107 (H): H 9.171 9.171 8.319 0.852 RESID 108 (K): N 119.379 119.379 117.256 2.123 RESID 108 (K): HA 5.118 5.118 5.058 0.060 RESID 108 (K): C 181.487 181.487 174.663 6.824 RESID 108 (K): CA 54.558 54.558 55.110 -0.552 RESID 108 (K): CB 39.349 39.349 36.772 2.577 RESID 108 (K): H 7.627 7.627 7.743 -0.116 RESID 109 (Y): N 114.203 114.203 117.656 -3.453 RESID 109 (Y): HA 4.577 4.577 5.048 -0.471 RESID 109 (Y): C 181.588 181.588 172.729 8.859 RESID 109 (Y): CA 56.367 56.367 55.749 0.618 RESID 109 (Y): CB 37.795 37.795 41.158 -3.363 RESID 109 (Y): H 9.006 9.006 9.190 -0.184 RESID 110 (I): N 119.840 119.840 118.945 0.895 RESID 110 (I): HA 4.685 4.685 4.758 -0.073 RESID 110 (I): C 178.917 178.917 175.114 3.803 RESID 110 (I): CA 59.240 59.240 59.229 0.011 RESID 110 (I): CB 41.230 41.230 41.012 0.218 RESID 110 (I): H 8.764 8.764 9.179 -0.415 RESID 111 (I): N 124.346 124.346 127.342 -2.996 RESID 111 (I): HA 4.332 4.332 4.404 -0.072 RESID 111 (I): C 175.896 175.896 175.140 0.756 RESID 111 (I): CA 60.701 60.701 60.263 0.438 RESID 111 (I): CB 39.513 39.513 38.084 1.429 RESID 111 (I): H 9.032 9.032 8.708 0.324 RESID 112 (C): N 128.772 128.772 128.552 0.220 RESID 112 (C): HA 5.081 5.081 5.127 -0.046 RESID 112 (C): C 178.268 178.268 174.962 3.306 RESID 112 (C): CA 57.242 57.242 58.095 -0.853 RESID 112 (C): CB 43.955 43.955 27.054 16.901 RESID 112 (C): H 8.517 8.517 8.543 -0.026 RESID 113 (S): N 120.988 120.988 121.193 -0.205 RESID 113 (S): HA 4.996 4.996 4.897 0.099 RESID 113 (S): C 182.750 182.750 172.644 10.106 RESID 113 (S): CA 57.517 57.517 57.877 -0.360 RESID 113 (S): CB 65.528 65.528 65.819 -0.291 RESID 113 (S): H 9.361 9.361 9.711 -0.350 RESID 114 (K): N 123.657 123.657 127.385 -3.728 RESID 114 (K): HA 4.604 4.604 4.140 0.464 RESID 114 (K): C 176.524 176.524 175.939 0.585 RESID 114 (K): CA 54.862 54.862 54.962 -0.100 RESID 114 (K): CB 34.383 34.383 33.042 1.341 RESID 114 (K): H 8.899 8.899 9.393 -0.494 RESID 115 (S): N 119.515 119.515 125.035 -5.520 RESID 115 (S): HA 4.589 4.589 4.665 -0.076 RESID 115 (S): C 178.064 178.064 174.626 3.438 RESID 115 (S): CA 56.468 56.468 56.628 -0.160 RESID 115 (S): CB 63.236 63.236 61.993 1.243 RESID 115 (S): H 8.560 8.560 8.977 -0.417 RESID 116 (G): N 118.606 118.606 116.238 2.368 RESID 116 (G): C 178.577 178.577 174.745 3.832 RESID 116 (G): CA 46.947 46.947 46.871 0.076 RESID 116 (G): H 9.067 9.067 8.108 0.959 RESID 117 (S): N 121.443 121.443 118.687 2.756 RESID 117 (S): HA 4.310 4.310 4.638 -0.328 RESID 117 (S): C 180.107 180.107 173.347 6.760 RESID 117 (S): CA 58.416 58.416 57.909 0.507 RESID 117 (S): CB 63.758 63.758 64.356 -0.598 RESID 117 (S): H 8.908 8.908 8.363 0.545 RESID 118 (L): N 123.028 123.028 123.530 -0.502 RESID 118 (L): HA 4.586 4.586 4.700 -0.114 RESID 118 (L): C 177.894 177.894 174.493 3.401 RESID 118 (L): CA 54.117 54.117 54.073 0.044 RESID 118 (L): CB 44.230 44.230 44.903 -0.673 RESID 118 (L): H 7.763 7.763 7.719 0.044 RESID 119 (W): N 120.523 120.523 124.827 -4.304 RESID 119 (W): HA 5.218 5.218 5.181 0.037 RESID 119 (W): C 177.735 177.735 175.966 1.769 RESID 119 (W): CA 56.441 56.441 56.468 -0.027 RESID 119 (W): CB 32.181 32.181 30.870 1.311 RESID 119 (W): H 8.102 8.102 8.544 -0.442 RESID 120 (Y): N 119.365 119.365 123.924 -4.559 RESID 120 (Y): HA 4.855 4.855 4.812 0.043 RESID 120 (Y): C 179.683 179.683 174.901 4.782 RESID 120 (Y): CA 56.427 56.427 57.795 -1.368 RESID 120 (Y): CB 40.788 40.788 40.933 -0.145 RESID 120 (Y): H 9.495 9.495 9.495 -0.000 RESID 121 (I): N 111.471 111.471 118.684 -7.213 RESID 121 (I): HA 5.695 5.695 5.538 0.157 RESID 121 (I): C 177.137 177.137 175.347 1.790 RESID 121 (I): CA 58.266 58.266 59.075 -0.809 RESID 121 (I): CB 43.191 43.191 41.505 1.686 RESID 121 (I): H 8.338 8.338 8.651 -0.313 RESID 122 (T): N 116.120 116.120 122.019 -5.899 RESID 122 (T): HA 4.493 4.493 4.583 -0.090 RESID 122 (T): C 180.251 180.251 172.756 7.495 RESID 122 (T): CA 61.437 61.437 61.789 -0.352 RESID 122 (T): CB 71.892 71.892 71.017 0.875 RESID 122 (T): H 7.796 7.796 8.217 -0.421 RESID 123 (V): N 128.072 128.072 128.832 -0.760 RESID 123 (V): HA 4.272 4.272 4.471 -0.199 RESID 123 (V): C 178.576 178.576 174.923 3.653 RESID 123 (V): CA 62.958 62.958 61.362 1.596 RESID 123 (V): CB 32.032 32.032 32.526 -0.494 RESID 123 (V): H 9.009 9.009 8.613 0.396 RESID 124 (M): N 127.234 127.234 129.131 -1.897 RESID 124 (M): HA 5.053 5.053 4.898 0.155 RESID 124 (M): CA 50.145 50.145 51.160 -1.015 RESID 124 (M): CB 33.625 33.625 33.401 0.224 RESID 124 (M): H 8.799 8.799 8.549 0.250 RESID 125 (P): HA 4.891 4.891 4.615 0.276 RESID 125 (P): C 174.594 174.594 176.127 -1.533 RESID 125 (P): CA 61.564 61.564 62.424 -0.860 RESID 125 (P): CB 31.310 31.310 32.153 -0.843 RESID 126 (C): N 119.444 119.444 123.690 -4.246 RESID 126 (C): HA 5.131 5.131 4.742 0.389 RESID 126 (C): C 177.425 177.425 174.825 2.600 RESID 126 (C): CA 53.556 53.556 57.777 -4.221 RESID 126 (C): CB 38.277 38.277 28.510 9.767 RESID 126 (C): H 8.355 8.355 8.970 -0.615 RESID 127 (S): N 117.888 117.888 115.983 1.905 RESID 127 (S): HA 4.382 4.382 4.412 -0.030 RESID 127 (S): C 178.499 178.499 174.733 3.766 RESID 127 (S): CA 59.179 59.179 58.899 0.280 RESID 127 (S): CB 63.503 63.503 63.872 -0.369 RESID 127 (S): H 8.255 8.255 8.494 -0.239 RESID 128 (I): N 125.176 125.176 126.500 -1.324 RESID 128 (I): HA 3.988 3.988 3.819 0.169 RESID 128 (I): C 176.825 176.825 177.668 -0.843 RESID 128 (I): CA 63.307 63.307 62.916 0.391 RESID 128 (I): CB 37.625 37.625 37.776 -0.152 RESID 128 (I): H 8.727 8.727 8.530 0.197 RESID 129 (G): N 114.581 114.581 115.305 -0.724 RESID 129 (G): C 178.928 178.928 174.477 4.451 RESID 129 (G): CA 44.884 44.884 45.321 -0.437 RESID 129 (G): H 8.888 8.888 8.861 0.027 RESID 130 (T): N 110.279 110.279 112.974 -2.695 RESID 130 (T): HA 5.294 5.294 5.312 -0.018 RESID 130 (T): C 180.377 180.377 173.039 7.338 RESID 130 (T): CA 60.262 60.262 60.325 -0.063 RESID 130 (T): CB 72.701 72.701 72.266 0.435 RESID 130 (T): H 8.132 8.132 7.821 0.311 RESID 131 (K): N 117.394 117.394 118.158 -0.764 RESID 131 (K): HA 4.829 4.829 5.052 -0.223 RESID 131 (K): C 179.939 179.939 174.371 5.568 RESID 131 (K): CA 54.053 54.053 54.538 -0.485 RESID 131 (K): CB 35.945 35.945 36.217 -0.272 RESID 131 (K): H 9.579 9.579 9.082 0.497 RESID 132 (F): N 123.518 123.518 123.655 -0.137 RESID 132 (F): HA 4.393 4.393 4.859 -0.466 RESID 132 (F): C 178.908 178.908 174.716 4.192 RESID 132 (F): CA 59.926 59.926 58.552 1.374 RESID 132 (F): CB 39.295 39.295 40.837 -1.542 RESID 132 (F): H 9.347 9.347 9.007 0.340 RESID 133 (D): N 130.494 130.494 127.020 3.474 RESID 133 (D): HA 4.976 4.976 4.976 -0.000 RESID 133 (D): CA 49.851 49.851 50.912 -1.061 RESID 133 (D): CB 43.416 43.416 43.544 -0.128 RESID 133 (D): H 8.091 8.091 8.308 -0.217 RESID 134 (P): HA 4.077 4.077 4.485 -0.408 RESID 134 (P): C 176.646 176.646 178.401 -1.755 RESID 134 (P): CA 63.636 63.636 65.421 -1.786 RESID 134 (P): CB 32.800 32.800 32.597 0.203 RESID 135 (I): N 118.026 118.026 118.576 -0.550 RESID 135 (I): HA 3.900 3.900 3.923 -0.023 RESID 135 (I): C 175.842 175.842 178.285 -2.443 RESID 135 (I): CA 63.390 63.390 63.030 0.360 RESID 135 (I): CB 35.916 35.916 37.885 -1.969 RESID 135 (I): H 7.844 7.844 7.678 0.166 RESID 136 (S): N 113.845 113.845 114.993 -1.148 RESID 136 (S): HA 4.144 4.144 4.243 -0.099 RESID 136 (S): C 178.752 178.752 174.308 4.444 RESID 136 (S): CA 59.461 59.461 59.495 -0.034 RESID 136 (S): CB 63.840 63.840 63.677 0.163 RESID 136 (S): H 7.779 7.779 8.840 -1.061 RESID 137 (R): N 116.720 116.720 116.324 0.396 RESID 137 (R): HA 3.231 3.231 3.725 -0.494 RESID 137 (R): C 180.002 180.002 173.895 6.107 RESID 137 (R): CA 57.110 57.110 56.318 0.792 RESID 137 (R): CB 26.203 26.203 27.709 -1.506 RESID 137 (R): H 7.935 7.935 7.675 0.260 RESID 138 (N): N 113.845 113.845 113.954 -0.109 RESID 138 (N): HA 4.701 4.701 4.556 0.145 RESID 138 (N): C 179.580 179.580 172.584 6.996 RESID 138 (N): CA 50.812 50.812 51.528 -0.716 RESID 138 (N): CB 41.745 41.745 40.595 1.150 RESID 138 (N): H 6.857 6.857 7.069 -0.212 RESID 139 (C): N 120.168 120.168 118.746 1.422 RESID 139 (C): HA 5.220 5.220 5.374 -0.154 RESID 139 (C): C 178.616 178.616 174.947 3.669 RESID 139 (C): CA 56.188 56.188 58.050 -1.862 RESID 139 (C): CB 40.808 40.808 27.496 13.312 RESID 139 (C): H 8.519 8.519 8.484 0.035 RESID 140 (V): N 119.928 119.928 121.434 -1.506 RESID 140 (V): HA 4.667 4.667 4.649 0.018 RESID 140 (V): C 178.299 178.299 174.367 3.932 RESID 140 (V): CA 59.138 59.138 59.575 -0.437 RESID 140 (V): CB 35.402 35.402 34.294 1.108 RESID 140 (V): H 9.531 9.531 9.299 0.232 RESID 141 (L): N 121.749 121.749 123.268 -1.519 RESID 141 (L): HA 4.009 4.009 4.210 -0.201 RESID 141 (L): C 176.847 176.847 176.036 0.811 RESID 141 (L): CA 56.842 56.842 55.622 1.220 RESID 141 (L): CB 42.202 42.202 41.944 0.258 RESID 141 (L): H 8.363 8.363 8.586 -0.223 RESID 142 (D): N 123.416 123.416 128.245 -4.829 RESID 142 (D): HA 4.627 4.627 4.594 0.033 RESID 142 (D): C 179.175 179.175 175.222 3.953 RESID 142 (D): CA 53.044 53.044 54.427 -1.383 RESID 142 (D): CB 40.741 40.741 40.954 -0.213 RESID 142 (D): H 8.271 8.271 8.585 -0.314 N HA C CA CB H RESID 77 (L): -2.187 -0.012 -1.861 1.527 -1.033 0.635 RESID 78 (G): 3.859 ----- 3.539 -0.506 ----- -0.257 RESID 79 (S): 0.070 0.359 5.773 -2.352 0.527 -0.117 RESID 80 (D): 3.668 -0.398 3.780 0.121 -1.308 0.674 RESID 81 (L): -2.102 -0.306 3.425 0.600 -3.893 -0.223 RESID 82 (I): -5.464 -0.034 2.234 -0.959 1.574 -0.446 RESID 83 (V): -0.784 -0.299 5.599 -0.005 -0.548 -0.498 RESID 84 (H): 1.167 0.415 3.727 -1.587 0.921 0.227 RESID 85 (E): -0.997 0.228 0.146 0.767 1.690 -0.186 RESID 86 (G): 5.338 ----- 3.305 1.429 ----- 0.318 RESID 87 (G): 2.469 ----- 4.728 -0.157 ----- 0.289 RESID 88 (K): -1.762 0.070 2.327 0.571 1.797 0.197 RESID 89 (T): 1.255 -0.362 5.908 -0.439 1.497 -0.064 RESID 90 (Y): -1.954 -0.167 4.114 -0.407 -1.931 -0.103 RESID 91 (H): -0.144 0.132 3.736 -1.321 -2.255 0.234 RESID 92 (V): -3.354 0.186 5.923 -1.524 1.374 -0.385 RESID 93 (V): -4.519 -0.411 3.208 -0.040 -0.463 -0.346 RESID 94 (C): -3.082 -0.255 ----- -4.653 14.618 -0.912 RESID 95 (H): ----- 0.092 5.923 -1.422 0.681 ----- RESID 96 (E): -1.501 0.176 3.743 -0.925 0.098 -0.148 RESID 97 (E): 0.671 -0.164 0.722 1.246 -0.095 0.426 RESID 98 (G): -1.091 ----- ----- -0.022 ----- 0.441 RESID 99 (P): ----- 0.092 0.879 0.187 0.708 ----- RESID 100 (I): 1.240 -0.258 ----- 2.005 0.485 0.839 RESID 101 (P): ----- -0.620 1.005 0.260 -1.372 ----- RESID 102 (H): 3.516 -0.083 ----- -2.049 -0.332 0.084 RESID 103 (P): ----- -0.009 ----- -0.695 -0.059 ----- RESID 104 (G): -1.185 ----- 6.175 -0.297 ----- 1.876 RESID 105 (N): -1.602 -0.170 1.835 1.817 -0.610 -0.888 RESID 106 (V): 3.282 0.738 1.848 -1.314 0.958 -0.006 RESID 107 (H): -1.863 -0.178 4.635 -1.540 -1.564 0.852 RESID 108 (K): 2.123 0.060 6.824 -0.552 2.577 -0.116 RESID 109 (Y): -3.453 -0.471 8.859 0.618 -3.363 -0.184 RESID 110 (I): 0.895 -0.073 3.803 0.011 0.218 -0.415 RESID 111 (I): -2.996 -0.072 0.756 0.438 1.429 0.324 RESID 112 (C): 0.220 -0.046 3.306 -0.853 16.901 -0.026 RESID 113 (S): -0.205 0.099 10.106 -0.360 -0.291 -0.350 RESID 114 (K): -3.728 0.464 0.585 -0.100 1.341 -0.494 RESID 115 (S): -5.520 -0.076 3.438 -0.160 1.243 -0.417 RESID 116 (G): 2.368 ----- 3.832 0.076 ----- 0.959 RESID 117 (S): 2.756 -0.328 6.760 0.507 -0.598 0.545 RESID 118 (L): -0.502 -0.114 3.401 0.044 -0.673 0.044 RESID 119 (W): -4.304 0.037 1.769 -0.027 1.311 -0.442 RESID 120 (Y): -4.559 0.043 4.782 -1.368 -0.145 -0.000 RESID 121 (I): -7.213 0.157 1.790 -0.809 1.686 -0.313 RESID 122 (T): -5.899 -0.090 7.495 -0.352 0.875 -0.421 RESID 123 (V): -0.760 -0.199 3.653 1.596 -0.494 0.396 RESID 124 (M): -1.897 0.155 ----- -1.015 0.224 0.250 RESID 125 (P): ----- 0.276 -1.533 -0.860 -0.843 ----- RESID 126 (C): -4.246 0.389 2.600 -4.221 9.767 -0.615 RESID 127 (S): 1.905 -0.030 3.766 0.280 -0.369 -0.239 RESID 128 (I): -1.324 0.169 -0.843 0.391 -0.152 0.197 RESID 129 (G): -0.724 ----- 4.451 -0.437 ----- 0.027 RESID 130 (T): -2.695 -0.018 7.338 -0.063 0.435 0.311 RESID 131 (K): -0.764 -0.223 5.568 -0.485 -0.272 0.497 RESID 132 (F): -0.137 -0.466 4.192 1.374 -1.542 0.340 RESID 133 (D): 3.474 -0.000 ----- -1.061 -0.128 -0.217 RESID 134 (P): ----- -0.408 -1.755 -1.786 0.203 ----- RESID 135 (I): -0.550 -0.023 -2.443 0.360 -1.969 0.166 RESID 136 (S): -1.148 -0.099 4.444 -0.034 0.163 -1.061 RESID 137 (R): 0.396 -0.494 6.107 0.792 -1.506 0.260 RESID 138 (N): -0.109 0.145 6.996 -0.716 1.150 -0.212 RESID 139 (C): 1.422 -0.154 3.669 -1.862 13.312 0.035 RESID 140 (V): -1.506 0.018 3.932 -0.437 1.108 0.232 RESID 141 (L): -1.519 -0.201 0.811 1.220 0.258 -0.223 RESID 142 (D): -4.829 0.033 3.953 -1.383 -0.213 -0.314 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 60 Average Difference: 0.868 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 74 Average Difference: -0.017 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 4.351 ppm Count: 60 Average Difference: -3.485 +/- 2.627 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 67 Average Difference: 0.344 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 3.793 ppm Count: 60 Average Difference: -0.902 +/- 3.716 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 60 Average Difference: -0.017 +/- 0.492 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.458 0.063 RESID 76 (P): C 176.427 176.427 176.195 0.232 RESID 76 (P): CA 63.057 63.057 62.640 0.417 RESID 76 (P): CB 32.361 32.361 32.377 -0.016 RESID 77 (L): N 122.647 122.647 121.571 1.076 RESID 77 (L): HA 4.429 4.429 4.334 0.095 RESID 77 (L): C 175.532 175.532 177.770 -2.238 RESID 77 (L): CA 55.650 55.650 54.722 0.928 RESID 77 (L): CB 42.341 42.341 41.957 0.384 RESID 77 (L): H 8.571 8.571 8.100 0.471 RESID 78 (G): N 110.072 110.072 109.183 0.889 RESID 78 (G): C 179.395 179.395 174.318 5.077 RESID 78 (G): CA 45.270 45.270 44.864 0.406 RESID 78 (G): H 8.483 8.483 8.554 -0.071 RESID 79 (S): N 115.122 115.122 114.987 0.135 RESID 79 (S): HA 4.549 4.549 4.115 0.434 RESID 79 (S): C 179.859 179.859 173.799 6.060 RESID 79 (S): CA 58.151 58.151 59.288 -1.137 RESID 79 (S): CB 64.330 64.330 63.498 0.832 RESID 79 (S): H 8.151 8.151 8.066 0.085 RESID 80 (D): N 122.779 122.779 119.608 3.171 RESID 80 (D): HA 4.753 4.753 4.928 -0.175 RESID 80 (D): C 178.137 178.137 174.487 3.650 RESID 80 (D): CA 54.028 54.028 54.099 -0.071 RESID 80 (D): CB 41.202 41.202 41.989 -0.787 RESID 80 (D): H 8.294 8.294 7.638 0.656 RESID 81 (L): N 125.106 125.106 126.378 -1.272 RESID 81 (L): HA 4.483 4.483 4.777 -0.294 RESID 81 (L): C 178.326 178.326 174.984 3.342 RESID 81 (L): CA 54.110 54.110 53.523 0.587 RESID 81 (L): CB 42.090 42.090 45.679 -3.589 RESID 81 (L): H 8.532 8.532 8.349 0.183 RESID 82 (I): N 120.036 120.036 125.454 -5.418 RESID 82 (I): HA 4.820 4.820 4.762 0.058 RESID 82 (I): C 177.782 177.782 175.556 2.226 RESID 82 (I): CA 59.174 59.174 60.356 -1.182 RESID 82 (I): CB 40.919 40.919 39.058 1.861 RESID 82 (I): H 7.848 7.848 8.286 -0.438 RESID 83 (V): N 119.733 119.733 120.788 -1.055 RESID 83 (V): HA 4.430 4.430 4.708 -0.278 RESID 83 (V): C 179.809 179.809 173.931 5.878 RESID 83 (V): CA 59.453 59.453 59.328 0.125 RESID 83 (V): CB 35.153 35.153 35.764 -0.611 RESID 83 (V): H 8.511 8.511 8.975 -0.464 RESID 84 (H): N 122.907 122.907 119.522 3.385 RESID 84 (H): HA 5.560 5.560 5.722 -0.162 RESID 84 (H): C 178.593 178.593 175.027 3.566 RESID 84 (H): CA 54.577 54.577 55.115 -0.539 RESID 84 (H): CB 30.967 30.967 32.276 -1.309 RESID 84 (H): H 8.908 8.908 8.509 0.399 RESID 85 (E): N 124.766 124.766 124.890 -0.124 RESID 85 (E): HA 4.766 4.766 4.484 0.282 RESID 85 (E): C 176.641 176.641 176.910 -0.269 RESID 85 (E): CA 56.372 56.372 55.193 1.179 RESID 85 (E): CB 32.921 32.921 29.962 2.959 RESID 85 (E): H 8.979 8.979 9.212 -0.233 RESID 86 (G): N 119.987 119.987 114.422 5.565 RESID 86 (G): C 178.249 178.249 174.481 3.768 RESID 86 (G): CA 47.276 47.276 45.822 1.454 RESID 86 (G): H 9.540 9.540 9.011 0.529 RESID 87 (G): N 108.242 108.242 105.426 2.816 RESID 87 (G): C 179.578 179.578 175.227 4.351 RESID 87 (G): CA 44.941 44.941 44.989 -0.048 RESID 87 (G): H 8.920 8.920 8.410 0.510 RESID 88 (K): N 121.010 121.010 123.691 -2.681 RESID 88 (K): HA 4.618 4.618 4.669 -0.051 RESID 88 (K): C 178.241 178.241 175.712 2.529 RESID 88 (K): CA 54.917 54.917 55.274 -0.357 RESID 88 (K): CB 35.152 35.152 33.383 1.770 RESID 88 (K): H 7.858 7.858 7.846 0.012 RESID 89 (T): N 117.172 117.172 114.571 2.601 RESID 89 (T): HA 4.691 4.691 5.006 -0.315 RESID 89 (T): C 180.192 180.192 174.306 5.886 RESID 89 (T): CA 61.646 61.646 61.821 -0.175 RESID 89 (T): CB 70.339 70.339 69.235 1.104 RESID 89 (T): H 8.230 8.230 8.295 -0.065 RESID 90 (Y): N 123.521 123.521 125.201 -1.680 RESID 90 (Y): HA 4.679 4.679 4.739 -0.060 RESID 90 (Y): C 179.282 179.282 174.945 4.337 RESID 90 (Y): CA 56.407 56.407 56.410 -0.003 RESID 90 (Y): CB 40.972 40.972 42.654 -1.682 RESID 90 (Y): H 8.927 8.927 9.057 -0.130 RESID 91 (H): N 120.999 120.999 120.040 0.959 RESID 91 (H): HA 5.086 5.086 5.264 -0.178 RESID 91 (H): C 178.719 178.719 175.247 3.472 RESID 91 (H): CA 54.983 54.983 55.302 -0.319 RESID 91 (H): CB 29.492 29.492 32.248 -2.756 RESID 91 (H): H 8.987 8.987 8.555 0.432 RESID 92 (V): N 120.849 120.849 123.367 -2.518 RESID 92 (V): HA 4.400 4.400 4.225 0.175 RESID 92 (V): C 180.110 180.110 173.979 6.131 RESID 92 (V): CA 60.160 60.160 61.631 -1.471 RESID 92 (V): CB 34.543 34.543 33.359 1.184 RESID 92 (V): H 8.677 8.677 8.978 -0.301 RESID 93 (V): N 121.626 121.626 126.918 -5.292 RESID 93 (V): HA 4.181 4.181 4.391 -0.210 RESID 93 (V): C 178.555 178.555 175.061 3.494 RESID 93 (V): CA 60.547 60.547 61.072 -0.525 RESID 93 (V): CB 34.275 34.275 34.575 -0.300 RESID 93 (V): H 7.997 7.997 8.253 -0.256 RESID 94 (C): N 123.035 123.035 125.349 -2.314 RESID 94 (C): HA 4.393 4.393 4.603 -0.210 RESID 94 (C): CA 53.491 53.491 57.913 -4.422 RESID 94 (C): CB 41.492 41.492 28.649 12.843 RESID 94 (C): H 7.890 7.890 8.382 -0.492 RESID 95 (H): HA 4.433 4.433 4.419 0.014 RESID 95 (H): C 179.991 179.991 174.430 5.561 RESID 95 (H): CA 55.411 55.411 56.200 -0.789 RESID 95 (H): CB 31.275 31.275 31.441 -0.166 RESID 96 (E): N 117.019 117.019 119.557 -2.538 RESID 96 (E): HA 4.841 4.841 4.791 0.050 RESID 96 (E): C 178.360 178.360 175.418 2.942 RESID 96 (E): CA 54.440 54.440 55.602 -1.162 RESID 96 (E): CB 32.505 32.505 31.822 0.683 RESID 96 (E): H 7.623 7.623 8.152 -0.529 RESID 97 (E): N 121.779 121.779 124.042 -2.263 RESID 97 (E): HA 4.443 4.443 4.635 -0.192 RESID 97 (E): C 176.658 176.658 176.211 0.447 RESID 97 (E): CA 57.932 57.932 56.801 1.131 RESID 97 (E): CB 30.651 30.651 29.191 1.460 RESID 97 (E): H 9.280 9.280 8.895 0.385 RESID 98 (G): N 109.900 109.900 111.598 -1.698 RESID 98 (G): CA 44.276 44.276 44.646 -0.370 RESID 98 (G): H 8.745 8.745 7.895 0.850 RESID 99 (P): HA 5.669 5.669 5.610 0.059 RESID 99 (P): C 176.795 176.795 176.176 0.619 RESID 99 (P): CA 62.571 62.571 62.425 0.146 RESID 99 (P): CB 33.687 33.687 32.594 1.093 RESID 100 (I): N 118.686 118.686 118.771 -0.085 RESID 100 (I): HA 4.907 4.907 5.112 -0.205 RESID 100 (I): CA 59.206 59.206 57.653 1.553 RESID 100 (I): CB 40.104 40.104 39.462 0.642 RESID 100 (I): H 9.748 9.748 8.954 0.794 RESID 101 (P): HA 4.131 4.131 4.652 -0.521 RESID 101 (P): C 177.525 177.525 176.478 1.047 RESID 101 (P): CA 63.083 63.083 63.063 0.020 RESID 101 (P): CB 31.670 31.670 32.959 -1.289 RESID 102 (H): N 123.222 123.222 119.863 3.359 RESID 102 (H): HA 4.588 4.588 4.729 -0.141 RESID 102 (H): CA 52.564 52.564 54.333 -1.769 RESID 102 (H): CB 31.870 31.870 32.336 -0.466 RESID 102 (H): H 8.717 8.717 8.696 0.021 RESID 103 (P): HA 4.281 4.281 4.269 0.012 RESID 103 (P): CA 63.475 63.475 64.516 -1.041 RESID 103 (P): CB 31.986 31.986 32.133 -0.147 RESID 104 (G): N 106.530 106.530 107.857 -1.327 RESID 104 (G): C 180.058 180.058 173.965 6.093 RESID 104 (G): CA 44.711 44.711 45.472 -0.761 RESID 104 (G): H 9.682 9.682 7.828 1.854 RESID 105 (N): N 118.099 118.099 118.481 -0.382 RESID 105 (N): HA 4.676 4.676 4.829 -0.153 RESID 105 (N): C 178.082 178.082 175.704 2.378 RESID 105 (N): CA 53.234 53.234 51.876 1.358 RESID 105 (N): CB 39.173 39.173 40.305 -1.132 RESID 105 (N): H 6.870 6.870 8.149 -1.279 RESID 106 (V): N 123.752 123.752 118.432 5.320 RESID 106 (V): HA 4.579 4.579 3.860 0.719 RESID 106 (V): C 178.463 178.463 176.605 1.858 RESID 106 (V): CA 63.313 63.313 64.348 -1.035 RESID 106 (V): CB 31.612 31.612 31.741 -0.130 RESID 106 (V): H 8.774 8.774 8.660 0.114 RESID 107 (H): N 116.712 116.712 117.373 -0.661 RESID 107 (H): HA 4.590 4.590 4.809 -0.219 RESID 107 (H): C 180.421 180.421 175.242 5.179 RESID 107 (H): CA 56.649 56.649 56.591 0.058 RESID 107 (H): CB 27.754 27.754 29.133 -1.379 RESID 107 (H): H 9.171 9.171 8.310 0.861 RESID 108 (K): N 119.379 119.379 117.057 2.322 RESID 108 (K): HA 5.118 5.118 5.048 0.070 RESID 108 (K): C 181.487 181.487 174.611 6.876 RESID 108 (K): CA 54.558 54.558 55.185 -0.627 RESID 108 (K): CB 39.349 39.349 36.881 2.468 RESID 108 (K): H 7.627 7.627 7.764 -0.137 RESID 109 (Y): N 114.203 114.203 117.358 -3.155 RESID 109 (Y): HA 4.577 4.577 4.932 -0.355 RESID 109 (Y): C 181.588 181.588 172.811 8.777 RESID 109 (Y): CA 56.367 56.367 55.913 0.455 RESID 109 (Y): CB 37.795 37.795 41.096 -3.300 RESID 109 (Y): H 9.006 9.006 9.138 -0.132 RESID 110 (I): N 119.840 119.840 117.821 2.019 RESID 110 (I): HA 4.685 4.685 4.688 -0.003 RESID 110 (I): C 178.917 178.917 174.834 4.083 RESID 110 (I): CA 59.240 59.240 59.444 -0.204 RESID 110 (I): CB 41.230 41.230 41.945 -0.715 RESID 110 (I): H 8.764 8.764 9.081 -0.317 RESID 111 (I): N 124.346 124.346 126.144 -1.798 RESID 111 (I): HA 4.332 4.332 4.498 -0.166 RESID 111 (I): C 175.896 175.896 175.183 0.713 RESID 111 (I): CA 60.701 60.701 60.163 0.538 RESID 111 (I): CB 39.513 39.513 38.157 1.356 RESID 111 (I): H 9.032 9.032 8.733 0.299 RESID 112 (C): N 128.772 128.772 129.221 -0.449 RESID 112 (C): HA 5.081 5.081 4.944 0.137 RESID 112 (C): C 178.268 178.268 174.644 3.624 RESID 112 (C): CA 57.242 57.242 58.409 -1.167 RESID 112 (C): CB 43.955 43.955 27.178 16.777 RESID 112 (C): H 8.517 8.517 8.576 -0.059 RESID 113 (S): N 120.988 120.988 120.576 0.412 RESID 113 (S): HA 4.996 4.996 4.807 0.189 RESID 113 (S): C 182.750 182.750 172.487 10.263 RESID 113 (S): CA 57.517 57.517 57.234 0.283 RESID 113 (S): CB 65.528 65.528 66.206 -0.678 RESID 113 (S): H 9.361 9.361 9.354 0.007 RESID 114 (K): N 123.657 123.657 125.807 -2.150 RESID 114 (K): HA 4.604 4.604 4.402 0.202 RESID 114 (K): C 176.524 176.524 176.063 0.461 RESID 114 (K): CA 54.862 54.862 54.924 -0.062 RESID 114 (K): CB 34.383 34.383 33.100 1.283 RESID 114 (K): H 8.899 8.899 8.564 0.335 RESID 115 (S): N 119.515 119.515 124.319 -4.804 RESID 115 (S): HA 4.589 4.589 4.533 0.056 RESID 115 (S): C 178.064 178.064 175.129 2.935 RESID 115 (S): CA 56.468 56.468 57.692 -1.224 RESID 115 (S): CB 63.236 63.236 61.820 1.416 RESID 115 (S): H 8.560 8.560 9.035 -0.475 RESID 116 (G): N 118.606 118.606 116.965 1.641 RESID 116 (G): C 178.577 178.577 174.758 3.819 RESID 116 (G): CA 46.947 46.947 46.524 0.423 RESID 116 (G): H 9.067 9.067 8.223 0.844 RESID 117 (S): N 121.443 121.443 119.079 2.364 RESID 117 (S): HA 4.310 4.310 4.618 -0.308 RESID 117 (S): C 180.107 180.107 173.632 6.475 RESID 117 (S): CA 58.416 58.416 57.859 0.557 RESID 117 (S): CB 63.758 63.758 64.301 -0.543 RESID 117 (S): H 8.908 8.908 8.381 0.527 RESID 118 (L): N 123.028 123.028 123.363 -0.335 RESID 118 (L): HA 4.586 4.586 4.720 -0.134 RESID 118 (L): C 177.894 177.894 174.085 3.809 RESID 118 (L): CA 54.117 54.117 54.284 -0.167 RESID 118 (L): CB 44.230 44.230 44.562 -0.332 RESID 118 (L): H 7.763 7.763 7.580 0.183 RESID 119 (W): N 120.523 120.523 125.182 -4.659 RESID 119 (W): HA 5.218 5.218 5.044 0.174 RESID 119 (W): C 177.735 177.735 175.501 2.234 RESID 119 (W): CA 56.441 56.441 56.608 -0.167 RESID 119 (W): CB 32.181 32.181 30.393 1.788 RESID 119 (W): H 8.102 8.102 8.564 -0.462 RESID 120 (Y): N 119.365 119.365 122.396 -3.031 RESID 120 (Y): HA 4.855 4.855 4.863 -0.008 RESID 120 (Y): C 179.683 179.683 174.899 4.784 RESID 120 (Y): CA 56.427 56.427 57.382 -0.955 RESID 120 (Y): CB 40.788 40.788 41.191 -0.403 RESID 120 (Y): H 9.495 9.495 9.509 -0.014 RESID 121 (I): N 111.471 111.471 119.215 -7.744 RESID 121 (I): HA 5.695 5.695 5.530 0.165 RESID 121 (I): C 177.137 177.137 175.212 1.925 RESID 121 (I): CA 58.266 58.266 58.828 -0.562 RESID 121 (I): CB 43.191 43.191 41.652 1.539 RESID 121 (I): H 8.338 8.338 8.466 -0.128 RESID 122 (T): N 116.120 116.120 120.509 -4.389 RESID 122 (T): HA 4.493 4.493 4.644 -0.151 RESID 122 (T): C 180.251 180.251 172.767 7.484 RESID 122 (T): CA 61.437 61.437 61.770 -0.333 RESID 122 (T): CB 71.892 71.892 71.015 0.877 RESID 122 (T): H 7.796 7.796 8.344 -0.548 RESID 123 (V): N 128.072 128.072 127.751 0.321 RESID 123 (V): HA 4.272 4.272 4.549 -0.277 RESID 123 (V): C 178.576 178.576 174.766 3.810 RESID 123 (V): CA 62.958 62.958 60.727 2.231 RESID 123 (V): CB 32.032 32.032 32.956 -0.924 RESID 123 (V): H 9.009 9.009 8.646 0.363 RESID 124 (M): N 127.234 127.234 127.863 -0.629 RESID 124 (M): HA 5.053 5.053 4.876 0.177 RESID 124 (M): CA 50.145 50.145 51.387 -1.242 RESID 124 (M): CB 33.625 33.625 35.387 -1.762 RESID 124 (M): H 8.799 8.799 8.700 0.099 RESID 125 (P): HA 4.891 4.891 4.701 0.190 RESID 125 (P): C 174.594 174.594 176.189 -1.595 RESID 125 (P): CA 61.564 61.564 62.143 -0.579 RESID 125 (P): CB 31.310 31.310 32.359 -1.050 RESID 126 (C): N 119.444 119.444 122.318 -2.874 RESID 126 (C): HA 5.131 5.131 4.604 0.527 RESID 126 (C): C 177.425 177.425 175.436 1.989 RESID 126 (C): CA 53.556 53.556 59.069 -5.513 RESID 126 (C): CB 38.277 38.277 27.936 10.341 RESID 126 (C): H 8.355 8.355 8.764 -0.409 RESID 127 (S): N 117.888 117.888 116.161 1.727 RESID 127 (S): HA 4.382 4.382 4.303 0.079 RESID 127 (S): C 178.499 178.499 174.358 4.141 RESID 127 (S): CA 59.179 59.179 58.040 1.139 RESID 127 (S): CB 63.503 63.503 63.423 0.080 RESID 127 (S): H 8.255 8.255 8.490 -0.235 RESID 128 (I): N 125.176 125.176 123.547 1.629 RESID 128 (I): HA 3.988 3.988 3.849 0.139 RESID 128 (I): C 176.825 176.825 177.443 -0.618 RESID 128 (I): CA 63.307 63.307 62.785 0.522 RESID 128 (I): CB 37.625 37.625 37.440 0.185 RESID 128 (I): H 8.727 8.727 8.430 0.297 RESID 129 (G): N 114.581 114.581 115.080 -0.499 RESID 129 (G): C 178.928 178.928 174.216 4.712 RESID 129 (G): CA 44.884 44.884 45.054 -0.170 RESID 129 (G): H 8.888 8.888 8.414 0.474 RESID 130 (T): N 110.279 110.279 111.842 -1.563 RESID 130 (T): HA 5.294 5.294 5.274 0.020 RESID 130 (T): C 180.377 180.377 172.840 7.537 RESID 130 (T): CA 60.262 60.262 60.216 0.046 RESID 130 (T): CB 72.701 72.701 72.398 0.302 RESID 130 (T): H 8.132 8.132 7.681 0.451 RESID 131 (K): N 117.394 117.394 118.221 -0.827 RESID 131 (K): HA 4.829 4.829 5.150 -0.321 RESID 131 (K): C 179.939 179.939 174.553 5.386 RESID 131 (K): CA 54.053 54.053 54.582 -0.529 RESID 131 (K): CB 35.945 35.945 36.239 -0.294 RESID 131 (K): H 9.579 9.579 9.115 0.464 RESID 132 (F): N 123.518 123.518 123.992 -0.474 RESID 132 (F): HA 4.393 4.393 4.868 -0.475 RESID 132 (F): C 178.908 178.908 175.627 3.281 RESID 132 (F): CA 59.926 59.926 58.567 1.359 RESID 132 (F): CB 39.295 39.295 40.319 -1.024 RESID 132 (F): H 9.347 9.347 8.956 0.391 RESID 133 (D): N 130.494 130.494 128.523 1.971 RESID 133 (D): HA 4.976 4.976 4.942 0.034 RESID 133 (D): CA 49.851 49.851 50.808 -0.957 RESID 133 (D): CB 43.416 43.416 42.814 0.602 RESID 133 (D): H 8.091 8.091 8.615 -0.524 RESID 134 (P): HA 4.077 4.077 4.532 -0.455 RESID 134 (P): C 176.646 176.646 176.672 -0.026 RESID 134 (P): CA 63.636 63.636 64.950 -1.314 RESID 134 (P): CB 32.800 32.800 32.188 0.612 RESID 135 (I): N 118.026 118.026 116.602 1.424 RESID 135 (I): HA 3.900 3.900 4.031 -0.131 RESID 135 (I): C 175.842 175.842 177.872 -2.030 RESID 135 (I): CA 63.390 63.390 61.851 1.539 RESID 135 (I): CB 35.916 35.916 37.562 -1.646 RESID 135 (I): H 7.844 7.844 7.898 -0.054 RESID 136 (S): N 113.845 113.845 115.461 -1.616 RESID 136 (S): HA 4.144 4.144 4.286 -0.142 RESID 136 (S): C 178.752 178.752 174.118 4.634 RESID 136 (S): CA 59.461 59.461 59.635 -0.174 RESID 136 (S): CB 63.840 63.840 63.740 0.100 RESID 136 (S): H 7.779 7.779 9.075 -1.296 RESID 137 (R): N 116.720 116.720 116.206 0.514 RESID 137 (R): HA 3.231 3.231 3.787 -0.556 RESID 137 (R): C 180.002 180.002 174.103 5.899 RESID 137 (R): CA 57.110 57.110 56.586 0.524 RESID 137 (R): CB 26.203 26.203 27.360 -1.157 RESID 137 (R): H 7.935 7.935 7.901 0.034 RESID 138 (N): N 113.845 113.845 113.231 0.614 RESID 138 (N): HA 4.701 4.701 4.655 0.046 RESID 138 (N): C 179.580 179.580 171.993 7.587 RESID 138 (N): CA 50.812 50.812 51.775 -0.963 RESID 138 (N): CB 41.745 41.745 40.463 1.282 RESID 138 (N): H 6.857 6.857 6.981 -0.124 RESID 139 (C): N 120.168 120.168 118.203 1.965 RESID 139 (C): HA 5.220 5.220 5.210 0.010 RESID 139 (C): C 178.616 178.616 175.316 3.300 RESID 139 (C): CA 56.188 56.188 57.894 -1.706 RESID 139 (C): CB 40.808 40.808 27.079 13.729 RESID 139 (C): H 8.519 8.519 8.531 -0.012 RESID 140 (V): N 119.928 119.928 120.019 -0.091 RESID 140 (V): HA 4.667 4.667 4.666 0.001 RESID 140 (V): C 178.299 178.299 174.649 3.650 RESID 140 (V): CA 59.138 59.138 59.562 -0.424 RESID 140 (V): CB 35.402 35.402 34.330 1.073 RESID 140 (V): H 9.531 9.531 9.239 0.292 RESID 141 (L): N 121.749 121.749 122.591 -0.842 RESID 141 (L): HA 4.009 4.009 4.146 -0.137 RESID 141 (L): C 176.847 176.847 175.993 0.854 RESID 141 (L): CA 56.842 56.842 55.449 1.393 RESID 141 (L): CB 42.202 42.202 42.396 -0.194 RESID 141 (L): H 8.363 8.363 8.573 -0.210 RESID 142 (D): N 123.416 123.416 127.841 -4.425 RESID 142 (D): HA 4.627 4.627 4.715 -0.088 RESID 142 (D): C 179.175 179.175 174.712 4.463 RESID 142 (D): CA 53.044 53.044 53.718 -0.674 RESID 142 (D): CB 40.741 40.741 41.172 -0.430 RESID 142 (D): H 8.271 8.271 8.360 -0.089 N HA C CA CB H RESID 77 (L): 1.076 0.095 -2.238 0.928 0.384 0.471 RESID 78 (G): 0.889 ----- 5.077 0.406 ----- -0.071 RESID 79 (S): 0.135 0.434 6.060 -1.137 0.832 0.085 RESID 80 (D): 3.171 -0.175 3.650 -0.071 -0.787 0.656 RESID 81 (L): -1.272 -0.294 3.342 0.587 -3.589 0.183 RESID 82 (I): -5.418 0.058 2.226 -1.182 1.861 -0.438 RESID 83 (V): -1.055 -0.278 5.878 0.125 -0.611 -0.464 RESID 84 (H): 3.385 -0.162 3.566 -0.539 -1.309 0.399 RESID 85 (E): -0.124 0.282 -0.269 1.179 2.959 -0.233 RESID 86 (G): 5.565 ----- 3.768 1.454 ----- 0.529 RESID 87 (G): 2.816 ----- 4.351 -0.048 ----- 0.510 RESID 88 (K): -2.681 -0.051 2.529 -0.357 1.770 0.012 RESID 89 (T): 2.601 -0.315 5.886 -0.175 1.104 -0.065 RESID 90 (Y): -1.680 -0.060 4.337 -0.003 -1.682 -0.130 RESID 91 (H): 0.959 -0.178 3.472 -0.319 -2.756 0.432 RESID 92 (V): -2.518 0.175 6.131 -1.471 1.184 -0.301 RESID 93 (V): -5.292 -0.210 3.494 -0.525 -0.300 -0.256 RESID 94 (C): -2.314 -0.210 ----- -4.422 12.843 -0.492 RESID 95 (H): ----- 0.014 5.561 -0.789 -0.166 ----- RESID 96 (E): -2.538 0.050 2.942 -1.162 0.683 -0.529 RESID 97 (E): -2.263 -0.192 0.447 1.131 1.460 0.385 RESID 98 (G): -1.698 ----- ----- -0.370 ----- 0.850 RESID 99 (P): ----- 0.059 0.619 0.146 1.093 ----- RESID 100 (I): -0.085 -0.205 ----- 1.553 0.642 0.794 RESID 101 (P): ----- -0.521 1.047 0.020 -1.289 ----- RESID 102 (H): 3.359 -0.141 ----- -1.769 -0.466 0.021 RESID 103 (P): ----- 0.012 ----- -1.041 -0.147 ----- RESID 104 (G): -1.327 ----- 6.093 -0.761 ----- 1.854 RESID 105 (N): -0.382 -0.153 2.378 1.358 -1.132 -1.279 RESID 106 (V): 5.320 0.719 1.858 -1.035 -0.130 0.114 RESID 107 (H): -0.661 -0.219 5.179 0.058 -1.379 0.861 RESID 108 (K): 2.322 0.070 6.876 -0.627 2.468 -0.137 RESID 109 (Y): -3.155 -0.355 8.777 0.455 -3.300 -0.132 RESID 110 (I): 2.019 -0.003 4.083 -0.204 -0.715 -0.317 RESID 111 (I): -1.798 -0.166 0.713 0.538 1.356 0.299 RESID 112 (C): -0.449 0.137 3.624 -1.167 16.777 -0.059 RESID 113 (S): 0.412 0.189 10.263 0.283 -0.678 0.007 RESID 114 (K): -2.150 0.202 0.461 -0.062 1.283 0.335 RESID 115 (S): -4.804 0.056 2.935 -1.224 1.416 -0.475 RESID 116 (G): 1.641 ----- 3.819 0.423 ----- 0.844 RESID 117 (S): 2.364 -0.308 6.475 0.557 -0.543 0.527 RESID 118 (L): -0.335 -0.134 3.809 -0.167 -0.332 0.183 RESID 119 (W): -4.659 0.174 2.234 -0.167 1.788 -0.462 RESID 120 (Y): -3.031 -0.008 4.784 -0.955 -0.403 -0.014 RESID 121 (I): -7.744 0.165 1.925 -0.562 1.539 -0.128 RESID 122 (T): -4.389 -0.151 7.484 -0.333 0.877 -0.548 RESID 123 (V): 0.321 -0.277 3.810 2.231 -0.924 0.363 RESID 124 (M): -0.629 0.177 ----- -1.242 -1.762 0.099 RESID 125 (P): ----- 0.190 -1.595 -0.579 -1.050 ----- RESID 126 (C): -2.874 0.527 1.989 -5.513 10.341 -0.409 RESID 127 (S): 1.727 0.079 4.141 1.139 0.080 -0.235 RESID 128 (I): 1.629 0.139 -0.618 0.522 0.185 0.297 RESID 129 (G): -0.499 ----- 4.712 -0.170 ----- 0.474 RESID 130 (T): -1.563 0.020 7.537 0.046 0.302 0.451 RESID 131 (K): -0.827 -0.321 5.386 -0.529 -0.294 0.464 RESID 132 (F): -0.474 -0.475 3.281 1.359 -1.024 0.391 RESID 133 (D): 1.971 0.034 ----- -0.957 0.602 -0.524 RESID 134 (P): ----- -0.455 -0.026 -1.314 0.612 ----- RESID 135 (I): 1.424 -0.131 -2.030 1.539 -1.646 -0.054 RESID 136 (S): -1.616 -0.142 4.634 -0.174 0.100 -1.296 RESID 137 (R): 0.514 -0.556 5.899 0.524 -1.157 0.034 RESID 138 (N): 0.614 0.046 7.587 -0.963 1.282 -0.124 RESID 139 (C): 1.965 0.010 3.300 -1.706 13.729 -0.012 RESID 140 (V): -0.091 0.001 3.650 -0.424 1.073 0.292 RESID 141 (L): -0.842 -0.137 0.854 1.393 -0.194 -0.210 RESID 142 (D): -4.425 -0.088 4.463 -0.674 -0.430 -0.089 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 60 Average Difference: 0.491 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 74 Average Difference: -0.012 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 4.399 ppm Count: 60 Average Difference: -3.548 +/- 2.623 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 67 Average Difference: 0.247 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 3.743 ppm Count: 60 Average Difference: -0.874 +/- 3.670 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 60 Average Difference: -0.062 +/- 0.510 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 5.144 -0.623 RESID 76 (P): C 176.427 176.427 175.935 0.492 RESID 76 (P): CA 63.057 63.057 62.524 0.533 RESID 76 (P): CB 32.361 32.361 30.944 1.417 RESID 77 (L): N 122.647 122.647 119.698 2.949 RESID 77 (L): HA 4.429 4.429 4.755 -0.326 RESID 77 (L): C 175.532 175.532 177.054 -1.522 RESID 77 (L): CA 55.650 55.650 55.019 0.631 RESID 77 (L): CB 42.341 42.341 43.420 -1.079 RESID 77 (L): H 8.571 8.571 7.972 0.599 RESID 78 (G): N 110.072 110.072 114.419 -4.347 RESID 78 (G): C 179.395 179.395 174.956 4.439 RESID 78 (G): CA 45.270 45.270 46.225 -0.955 RESID 78 (G): H 8.483 8.483 8.962 -0.479 RESID 79 (S): N 115.122 115.122 118.107 -2.985 RESID 79 (S): HA 4.549 4.549 4.219 0.330 RESID 79 (S): C 179.859 179.859 173.132 6.727 RESID 79 (S): CA 58.151 58.151 60.824 -2.673 RESID 79 (S): CB 64.330 64.330 64.116 0.214 RESID 79 (S): H 8.151 8.151 8.276 -0.125 RESID 80 (D): N 122.779 122.779 116.240 6.539 RESID 80 (D): HA 4.753 4.753 5.408 -0.655 RESID 80 (D): C 178.137 178.137 173.902 4.235 RESID 80 (D): CA 54.028 54.028 52.461 1.567 RESID 80 (D): CB 41.202 41.202 44.428 -3.226 RESID 80 (D): H 8.294 8.294 7.364 0.930 RESID 81 (L): N 125.106 125.106 122.445 2.661 RESID 81 (L): HA 4.483 4.483 4.809 -0.326 RESID 81 (L): C 178.326 178.326 175.072 3.254 RESID 81 (L): CA 54.110 54.110 53.561 0.549 RESID 81 (L): CB 42.090 42.090 45.549 -3.459 RESID 81 (L): H 8.532 8.532 8.474 0.058 RESID 82 (I): N 120.036 120.036 125.184 -5.148 RESID 82 (I): HA 4.820 4.820 4.777 0.043 RESID 82 (I): C 177.782 177.782 175.526 2.256 RESID 82 (I): CA 59.174 59.174 60.208 -1.034 RESID 82 (I): CB 40.919 40.919 39.216 1.703 RESID 82 (I): H 7.848 7.848 8.234 -0.386 RESID 83 (V): N 119.733 119.733 120.807 -1.074 RESID 83 (V): HA 4.430 4.430 4.658 -0.228 RESID 83 (V): C 179.809 179.809 174.002 5.807 RESID 83 (V): CA 59.453 59.453 59.568 -0.115 RESID 83 (V): CB 35.153 35.153 35.938 -0.785 RESID 83 (V): H 8.511 8.511 8.994 -0.483 RESID 84 (H): N 122.907 122.907 122.211 0.696 RESID 84 (H): HA 5.560 5.560 5.380 0.180 RESID 84 (H): C 178.593 178.593 175.126 3.467 RESID 84 (H): CA 54.577 54.577 55.405 -0.828 RESID 84 (H): CB 30.967 30.967 30.503 0.464 RESID 84 (H): H 8.908 8.908 8.713 0.195 RESID 85 (E): N 124.766 124.766 125.477 -0.711 RESID 85 (E): HA 4.766 4.766 4.506 0.260 RESID 85 (E): C 176.641 176.641 177.227 -0.586 RESID 85 (E): CA 56.372 56.372 54.869 1.503 RESID 85 (E): CB 32.921 32.921 29.427 3.494 RESID 85 (E): H 8.979 8.979 9.109 -0.130 RESID 86 (G): N 119.987 119.987 114.589 5.398 RESID 86 (G): C 178.249 178.249 175.041 3.208 RESID 86 (G): CA 47.276 47.276 45.584 1.692 RESID 86 (G): H 9.540 9.540 9.012 0.528 RESID 87 (G): N 108.242 108.242 105.156 3.086 RESID 87 (G): C 179.578 179.578 175.061 4.517 RESID 87 (G): CA 44.941 44.941 45.206 -0.265 RESID 87 (G): H 8.920 8.920 8.532 0.388 RESID 88 (K): N 121.010 121.010 124.065 -3.055 RESID 88 (K): HA 4.618 4.618 4.546 0.072 RESID 88 (K): C 178.241 178.241 175.788 2.453 RESID 88 (K): CA 54.917 54.917 54.916 0.001 RESID 88 (K): CB 35.152 35.152 32.919 2.233 RESID 88 (K): H 7.858 7.858 7.757 0.101 RESID 89 (T): N 117.172 117.172 117.773 -0.601 RESID 89 (T): HA 4.691 4.691 4.707 -0.016 RESID 89 (T): C 180.192 180.192 174.239 5.953 RESID 89 (T): CA 61.646 61.646 61.780 -0.134 RESID 89 (T): CB 70.339 70.339 68.066 2.273 RESID 89 (T): H 8.230 8.230 8.355 -0.125 RESID 90 (Y): N 123.521 123.521 126.036 -2.515 RESID 90 (Y): HA 4.679 4.679 4.766 -0.087 RESID 90 (Y): C 179.282 179.282 174.821 4.461 RESID 90 (Y): CA 56.407 56.407 56.789 -0.382 RESID 90 (Y): CB 40.972 40.972 42.118 -1.146 RESID 90 (Y): H 8.927 8.927 9.107 -0.180 RESID 91 (H): N 120.999 120.999 121.037 -0.038 RESID 91 (H): HA 5.086 5.086 5.049 0.037 RESID 91 (H): C 178.719 178.719 174.680 4.039 RESID 91 (H): CA 54.983 54.983 55.556 -0.573 RESID 91 (H): CB 29.492 29.492 31.689 -2.197 RESID 91 (H): H 8.987 8.987 8.701 0.286 RESID 92 (V): N 120.849 120.849 124.413 -3.564 RESID 92 (V): HA 4.400 4.400 4.263 0.137 RESID 92 (V): C 180.110 180.110 173.703 6.407 RESID 92 (V): CA 60.160 60.160 61.077 -0.917 RESID 92 (V): CB 34.543 34.543 33.015 1.528 RESID 92 (V): H 8.677 8.677 8.992 -0.315 RESID 93 (V): N 121.626 121.626 126.595 -4.969 RESID 93 (V): HA 4.181 4.181 4.712 -0.531 RESID 93 (V): C 178.555 178.555 174.758 3.797 RESID 93 (V): CA 60.547 60.547 60.843 -0.296 RESID 93 (V): CB 34.275 34.275 34.829 -0.554 RESID 93 (V): H 7.997 7.997 8.256 -0.259 RESID 94 (C): N 123.035 123.035 126.147 -3.112 RESID 94 (C): HA 4.393 4.393 4.805 -0.412 RESID 94 (C): CA 53.491 53.491 58.336 -4.845 RESID 94 (C): CB 41.492 41.492 29.160 12.332 RESID 94 (C): H 7.890 7.890 8.449 -0.559 RESID 95 (H): HA 4.433 4.433 4.524 -0.091 RESID 95 (H): C 179.991 179.991 174.324 5.667 RESID 95 (H): CA 55.411 55.411 55.718 -0.307 RESID 95 (H): CB 31.275 31.275 30.416 0.859 RESID 96 (E): N 117.019 117.019 119.556 -2.537 RESID 96 (E): HA 4.841 4.841 4.668 0.173 RESID 96 (E): C 178.360 178.360 175.125 3.235 RESID 96 (E): CA 54.440 54.440 55.198 -0.758 RESID 96 (E): CB 32.505 32.505 32.528 -0.022 RESID 96 (E): H 7.623 7.623 7.539 0.084 RESID 97 (E): N 121.779 121.779 119.933 1.846 RESID 97 (E): HA 4.443 4.443 4.659 -0.216 RESID 97 (E): C 176.658 176.658 175.889 0.769 RESID 97 (E): CA 57.932 57.932 56.238 1.694 RESID 97 (E): CB 30.651 30.651 31.090 -0.439 RESID 97 (E): H 9.280 9.280 8.716 0.564 RESID 98 (G): N 109.900 109.900 108.324 1.576 RESID 98 (G): CA 44.276 44.276 44.284 -0.008 RESID 98 (G): H 8.745 8.745 8.663 0.082 RESID 99 (P): HA 5.669 5.669 5.669 0.000 RESID 99 (P): C 176.795 176.795 176.162 0.633 RESID 99 (P): CA 62.571 62.571 62.236 0.335 RESID 99 (P): CB 33.687 33.687 32.487 1.200 RESID 100 (I): N 118.686 118.686 118.414 0.272 RESID 100 (I): HA 4.907 4.907 5.077 -0.170 RESID 100 (I): CA 59.206 59.206 57.527 1.679 RESID 100 (I): CB 40.104 40.104 39.928 0.176 RESID 100 (I): H 9.748 9.748 9.061 0.687 RESID 101 (P): HA 4.131 4.131 4.613 -0.482 RESID 101 (P): C 177.525 177.525 176.386 1.139 RESID 101 (P): CA 63.083 63.083 63.052 0.031 RESID 101 (P): CB 31.670 31.670 32.867 -1.198 RESID 102 (H): N 123.222 123.222 119.730 3.492 RESID 102 (H): HA 4.588 4.588 4.735 -0.147 RESID 102 (H): CA 52.564 52.564 54.260 -1.696 RESID 102 (H): CB 31.870 31.870 32.118 -0.248 RESID 102 (H): H 8.717 8.717 8.726 -0.009 RESID 103 (P): HA 4.281 4.281 4.293 -0.012 RESID 103 (P): CA 63.475 63.475 64.232 -0.757 RESID 103 (P): CB 31.986 31.986 31.782 0.204 RESID 104 (G): N 106.530 106.530 106.471 0.059 RESID 104 (G): C 180.058 180.058 173.456 6.602 RESID 104 (G): CA 44.711 44.711 44.498 0.213 RESID 104 (G): H 9.682 9.682 7.595 2.087 RESID 105 (N): N 118.099 118.099 117.238 0.861 RESID 105 (N): HA 4.676 4.676 4.893 -0.217 RESID 105 (N): C 178.082 178.082 175.255 2.827 RESID 105 (N): CA 53.234 53.234 52.460 0.774 RESID 105 (N): CB 39.173 39.173 38.875 0.298 RESID 105 (N): H 6.870 6.870 7.772 -0.902 RESID 106 (V): N 123.752 123.752 118.426 5.326 RESID 106 (V): HA 4.579 4.579 3.808 0.771 RESID 106 (V): C 178.463 178.463 176.224 2.239 RESID 106 (V): CA 63.313 63.313 65.017 -1.704 RESID 106 (V): CB 31.612 31.612 31.277 0.335 RESID 106 (V): H 8.774 8.774 8.550 0.224 RESID 107 (H): N 116.712 116.712 119.159 -2.447 RESID 107 (H): HA 4.590 4.590 4.965 -0.375 RESID 107 (H): C 180.421 180.421 174.620 5.801 RESID 107 (H): CA 56.649 56.649 56.676 -0.027 RESID 107 (H): CB 27.754 27.754 29.283 -1.529 RESID 107 (H): H 9.171 9.171 8.476 0.695 RESID 108 (K): N 119.379 119.379 116.937 2.442 RESID 108 (K): HA 5.118 5.118 4.728 0.390 RESID 108 (K): C 181.487 181.487 174.620 6.867 RESID 108 (K): CA 54.558 54.558 54.994 -0.436 RESID 108 (K): CB 39.349 39.349 36.984 2.365 RESID 108 (K): H 7.627 7.627 7.729 -0.102 RESID 109 (Y): N 114.203 114.203 117.327 -3.124 RESID 109 (Y): HA 4.577 4.577 4.938 -0.361 RESID 109 (Y): C 181.588 181.588 172.882 8.706 RESID 109 (Y): CA 56.367 56.367 55.782 0.585 RESID 109 (Y): CB 37.795 37.795 41.157 -3.362 RESID 109 (Y): H 9.006 9.006 9.140 -0.134 RESID 110 (I): N 119.840 119.840 117.732 2.108 RESID 110 (I): HA 4.685 4.685 4.669 0.016 RESID 110 (I): C 178.917 178.917 174.772 4.145 RESID 110 (I): CA 59.240 59.240 59.509 -0.269 RESID 110 (I): CB 41.230 41.230 42.319 -1.089 RESID 110 (I): H 8.764 8.764 8.999 -0.235 RESID 111 (I): N 124.346 124.346 126.096 -1.750 RESID 111 (I): HA 4.332 4.332 4.454 -0.122 RESID 111 (I): C 175.896 175.896 174.997 0.899 RESID 111 (I): CA 60.701 60.701 60.123 0.578 RESID 111 (I): CB 39.513 39.513 38.094 1.419 RESID 111 (I): H 9.032 9.032 8.665 0.367 RESID 112 (C): N 128.772 128.772 129.355 -0.583 RESID 112 (C): HA 5.081 5.081 4.964 0.117 RESID 112 (C): C 178.268 178.268 174.398 3.870 RESID 112 (C): CA 57.242 57.242 58.381 -1.139 RESID 112 (C): CB 43.955 43.955 28.125 15.830 RESID 112 (C): H 8.517 8.517 8.579 -0.061 RESID 113 (S): N 120.988 120.988 120.590 0.398 RESID 113 (S): HA 4.996 4.996 5.009 -0.013 RESID 113 (S): C 182.750 182.750 172.684 10.066 RESID 113 (S): CA 57.517 57.517 57.351 0.166 RESID 113 (S): CB 65.528 65.528 66.775 -1.247 RESID 113 (S): H 9.361 9.361 9.361 0.000 RESID 114 (K): N 123.657 123.657 125.256 -1.599 RESID 114 (K): HA 4.604 4.604 4.222 0.382 RESID 114 (K): C 176.524 176.524 176.486 0.038 RESID 114 (K): CA 54.862 54.862 54.406 0.456 RESID 114 (K): CB 34.383 34.383 32.588 1.795 RESID 114 (K): H 8.899 8.899 9.438 -0.539 RESID 115 (S): N 119.515 119.515 125.092 -5.577 RESID 115 (S): HA 4.589 4.589 4.669 -0.080 RESID 115 (S): C 178.064 178.064 174.693 3.371 RESID 115 (S): CA 56.468 56.468 57.323 -0.855 RESID 115 (S): CB 63.236 63.236 61.797 1.439 RESID 115 (S): H 8.560 8.560 9.036 -0.476 RESID 116 (G): N 118.606 118.606 115.074 3.532 RESID 116 (G): C 178.577 178.577 174.476 4.101 RESID 116 (G): CA 46.947 46.947 46.670 0.277 RESID 116 (G): H 9.067 9.067 8.057 1.010 RESID 117 (S): N 121.443 121.443 119.116 2.327 RESID 117 (S): HA 4.310 4.310 4.574 -0.264 RESID 117 (S): C 180.107 180.107 173.556 6.551 RESID 117 (S): CA 58.416 58.416 58.045 0.371 RESID 117 (S): CB 63.758 63.758 64.224 -0.466 RESID 117 (S): H 8.908 8.908 8.035 0.873 RESID 118 (L): N 123.028 123.028 123.690 -0.662 RESID 118 (L): HA 4.586 4.586 4.500 0.086 RESID 118 (L): C 177.894 177.894 174.760 3.134 RESID 118 (L): CA 54.117 54.117 53.877 0.240 RESID 118 (L): CB 44.230 44.230 43.835 0.395 RESID 118 (L): H 7.763 7.763 7.534 0.229 RESID 119 (W): N 120.523 120.523 124.311 -3.788 RESID 119 (W): HA 5.218 5.218 4.929 0.289 RESID 119 (W): C 177.735 177.735 176.242 1.493 RESID 119 (W): CA 56.441 56.441 57.066 -0.625 RESID 119 (W): CB 32.181 32.181 30.457 1.724 RESID 119 (W): H 8.102 8.102 8.575 -0.473 RESID 120 (Y): N 119.365 119.365 124.406 -5.041 RESID 120 (Y): HA 4.855 4.855 4.833 0.022 RESID 120 (Y): C 179.683 179.683 174.457 5.226 RESID 120 (Y): CA 56.427 56.427 57.352 -0.925 RESID 120 (Y): CB 40.788 40.788 40.585 0.203 RESID 120 (Y): H 9.495 9.495 9.380 0.115 RESID 121 (I): N 111.471 111.471 119.415 -7.944 RESID 121 (I): HA 5.695 5.695 5.582 0.113 RESID 121 (I): C 177.137 177.137 175.127 2.010 RESID 121 (I): CA 58.266 58.266 59.004 -0.738 RESID 121 (I): CB 43.191 43.191 41.841 1.350 RESID 121 (I): H 8.338 8.338 8.478 -0.140 RESID 122 (T): N 116.120 116.120 121.300 -5.180 RESID 122 (T): HA 4.493 4.493 4.652 -0.159 RESID 122 (T): C 180.251 180.251 172.813 7.438 RESID 122 (T): CA 61.437 61.437 61.517 -0.080 RESID 122 (T): CB 71.892 71.892 71.219 0.673 RESID 122 (T): H 7.796 7.796 8.315 -0.519 RESID 123 (V): N 128.072 128.072 128.353 -0.281 RESID 123 (V): HA 4.272 4.272 4.465 -0.193 RESID 123 (V): C 178.576 178.576 174.858 3.718 RESID 123 (V): CA 62.958 62.958 61.145 1.813 RESID 123 (V): CB 32.032 32.032 32.461 -0.429 RESID 123 (V): H 9.009 9.009 8.612 0.397 RESID 124 (M): N 127.234 127.234 128.235 -1.001 RESID 124 (M): HA 5.053 5.053 4.896 0.157 RESID 124 (M): CA 50.145 50.145 51.048 -0.903 RESID 124 (M): CB 33.625 33.625 33.668 -0.043 RESID 124 (M): H 8.799 8.799 8.388 0.411 RESID 125 (P): HA 4.891 4.891 4.537 0.354 RESID 125 (P): C 174.594 174.594 175.936 -1.342 RESID 125 (P): CA 61.564 61.564 61.892 -0.328 RESID 125 (P): CB 31.310 31.310 32.576 -1.266 RESID 126 (C): N 119.444 119.444 121.373 -1.929 RESID 126 (C): HA 5.131 5.131 4.654 0.476 RESID 126 (C): C 177.425 177.425 175.553 1.872 RESID 126 (C): CA 53.556 53.556 58.504 -4.948 RESID 126 (C): CB 38.277 38.277 28.397 9.880 RESID 126 (C): H 8.355 8.355 8.619 -0.264 RESID 127 (S): N 117.888 117.888 114.697 3.191 RESID 127 (S): HA 4.382 4.382 4.374 0.008 RESID 127 (S): C 178.499 178.499 174.800 3.699 RESID 127 (S): CA 59.179 59.179 59.115 0.064 RESID 127 (S): CB 63.503 63.503 63.845 -0.342 RESID 127 (S): H 8.255 8.255 8.519 -0.264 RESID 128 (I): N 125.176 125.176 126.035 -0.859 RESID 128 (I): HA 3.988 3.988 4.107 -0.119 RESID 128 (I): C 176.825 176.825 177.544 -0.719 RESID 128 (I): CA 63.307 63.307 62.990 0.317 RESID 128 (I): CB 37.625 37.625 37.700 -0.075 RESID 128 (I): H 8.727 8.727 8.653 0.074 RESID 129 (G): N 114.581 114.581 114.865 -0.284 RESID 129 (G): C 178.928 178.928 174.067 4.861 RESID 129 (G): CA 44.884 44.884 45.197 -0.313 RESID 129 (G): H 8.888 8.888 8.536 0.352 RESID 130 (T): N 110.279 110.279 112.098 -1.819 RESID 130 (T): HA 5.294 5.294 5.331 -0.037 RESID 130 (T): C 180.377 180.377 173.025 7.352 RESID 130 (T): CA 60.262 60.262 60.197 0.065 RESID 130 (T): CB 72.701 72.701 72.324 0.377 RESID 130 (T): H 8.132 8.132 7.934 0.198 RESID 131 (K): N 117.394 117.394 118.889 -1.495 RESID 131 (K): HA 4.829 4.829 5.269 -0.440 RESID 131 (K): C 179.939 179.939 174.762 5.177 RESID 131 (K): CA 54.053 54.053 54.335 -0.282 RESID 131 (K): CB 35.945 35.945 36.134 -0.189 RESID 131 (K): H 9.579 9.579 9.155 0.424 RESID 132 (F): N 123.518 123.518 123.937 -0.419 RESID 132 (F): HA 4.393 4.393 5.006 -0.613 RESID 132 (F): C 178.908 178.908 175.065 3.843 RESID 132 (F): CA 59.926 59.926 58.388 1.538 RESID 132 (F): CB 39.295 39.295 40.911 -1.616 RESID 132 (F): H 9.347 9.347 9.029 0.318 RESID 133 (D): N 130.494 130.494 127.190 3.304 RESID 133 (D): HA 4.976 4.976 4.999 -0.023 RESID 133 (D): CA 49.851 49.851 50.614 -0.763 RESID 133 (D): CB 43.416 43.416 43.352 0.064 RESID 133 (D): H 8.091 8.091 8.190 -0.099 RESID 134 (P): HA 4.077 4.077 4.502 -0.425 RESID 134 (P): C 176.646 176.646 176.991 -0.345 RESID 134 (P): CA 63.636 63.636 65.019 -1.383 RESID 134 (P): CB 32.800 32.800 32.412 0.388 RESID 135 (I): N 118.026 118.026 116.115 1.911 RESID 135 (I): HA 3.900 3.900 4.018 -0.118 RESID 135 (I): C 175.842 175.842 177.505 -1.663 RESID 135 (I): CA 63.390 63.390 61.921 1.469 RESID 135 (I): CB 35.916 35.916 37.571 -1.655 RESID 135 (I): H 7.844 7.844 7.643 0.201 RESID 136 (S): N 113.845 113.845 114.128 -0.283 RESID 136 (S): HA 4.144 4.144 4.256 -0.112 RESID 136 (S): C 178.752 178.752 174.319 4.433 RESID 136 (S): CA 59.461 59.461 59.933 -0.472 RESID 136 (S): CB 63.840 63.840 63.868 -0.028 RESID 136 (S): H 7.779 7.779 8.978 -1.199 RESID 137 (R): N 116.720 116.720 117.031 -0.311 RESID 137 (R): HA 3.231 3.231 3.642 -0.411 RESID 137 (R): C 180.002 180.002 173.986 6.016 RESID 137 (R): CA 57.110 57.110 56.200 0.910 RESID 137 (R): CB 26.203 26.203 27.622 -1.419 RESID 137 (R): H 7.935 7.935 7.747 0.188 RESID 138 (N): N 113.845 113.845 113.838 0.007 RESID 138 (N): HA 4.701 4.701 4.612 0.089 RESID 138 (N): C 179.580 179.580 172.514 7.066 RESID 138 (N): CA 50.812 50.812 51.649 -0.837 RESID 138 (N): CB 41.745 41.745 40.596 1.149 RESID 138 (N): H 6.857 6.857 6.985 -0.128 RESID 139 (C): N 120.168 120.168 118.173 1.995 RESID 139 (C): HA 5.220 5.220 5.166 0.054 RESID 139 (C): C 178.616 178.616 175.256 3.360 RESID 139 (C): CA 56.188 56.188 57.863 -1.675 RESID 139 (C): CB 40.808 40.808 26.998 13.810 RESID 139 (C): H 8.519 8.519 8.492 0.027 RESID 140 (V): N 119.928 119.928 119.933 -0.005 RESID 140 (V): HA 4.667 4.667 4.631 0.036 RESID 140 (V): C 178.299 178.299 174.381 3.918 RESID 140 (V): CA 59.138 59.138 59.643 -0.505 RESID 140 (V): CB 35.402 35.402 34.480 0.922 RESID 140 (V): H 9.531 9.531 9.161 0.370 RESID 141 (L): N 121.749 121.749 123.054 -1.305 RESID 141 (L): HA 4.009 4.009 4.366 -0.357 RESID 141 (L): C 176.847 176.847 176.779 0.068 RESID 141 (L): CA 56.842 56.842 55.652 1.190 RESID 141 (L): CB 42.202 42.202 41.385 0.817 RESID 141 (L): H 8.363 8.363 8.659 -0.296 RESID 142 (D): N 123.416 123.416 126.491 -3.075 RESID 142 (D): HA 4.627 4.627 4.582 0.045 RESID 142 (D): C 179.175 179.175 174.623 4.552 RESID 142 (D): CA 53.044 53.044 54.554 -1.510 RESID 142 (D): CB 40.741 40.741 40.817 -0.076 RESID 142 (D): H 8.271 8.271 8.326 -0.055 N HA C CA CB H RESID 77 (L): 2.949 -0.326 -1.522 0.631 -1.079 0.599 RESID 78 (G): -4.347 ----- 4.439 -0.955 ----- -0.479 RESID 79 (S): -2.985 0.330 6.727 -2.673 0.214 -0.125 RESID 80 (D): 6.539 -0.655 4.235 1.567 -3.226 0.930 RESID 81 (L): 2.661 -0.326 3.254 0.549 -3.459 0.058 RESID 82 (I): -5.148 0.043 2.256 -1.034 1.703 -0.386 RESID 83 (V): -1.074 -0.228 5.807 -0.115 -0.785 -0.483 RESID 84 (H): 0.696 0.180 3.467 -0.828 0.464 0.195 RESID 85 (E): -0.711 0.260 -0.586 1.503 3.494 -0.130 RESID 86 (G): 5.398 ----- 3.208 1.692 ----- 0.528 RESID 87 (G): 3.086 ----- 4.517 -0.265 ----- 0.388 RESID 88 (K): -3.055 0.072 2.453 0.001 2.233 0.101 RESID 89 (T): -0.601 -0.016 5.953 -0.134 2.273 -0.125 RESID 90 (Y): -2.515 -0.087 4.461 -0.382 -1.146 -0.180 RESID 91 (H): -0.038 0.037 4.039 -0.573 -2.197 0.286 RESID 92 (V): -3.564 0.137 6.407 -0.917 1.528 -0.315 RESID 93 (V): -4.969 -0.531 3.797 -0.296 -0.554 -0.259 RESID 94 (C): -3.112 -0.412 ----- -4.845 12.332 -0.559 RESID 95 (H): ----- -0.091 5.667 -0.307 0.859 ----- RESID 96 (E): -2.537 0.173 3.235 -0.758 -0.022 0.084 RESID 97 (E): 1.846 -0.216 0.769 1.694 -0.439 0.564 RESID 98 (G): 1.576 ----- ----- -0.008 ----- 0.082 RESID 99 (P): ----- 0.000 0.633 0.335 1.200 ----- RESID 100 (I): 0.272 -0.170 ----- 1.679 0.176 0.687 RESID 101 (P): ----- -0.482 1.139 0.031 -1.198 ----- RESID 102 (H): 3.492 -0.147 ----- -1.696 -0.248 -0.009 RESID 103 (P): ----- -0.012 ----- -0.757 0.204 ----- RESID 104 (G): 0.059 ----- 6.602 0.213 ----- 2.087 RESID 105 (N): 0.861 -0.217 2.827 0.774 0.298 -0.902 RESID 106 (V): 5.326 0.771 2.239 -1.704 0.335 0.224 RESID 107 (H): -2.447 -0.375 5.801 -0.027 -1.529 0.695 RESID 108 (K): 2.442 0.390 6.867 -0.436 2.365 -0.102 RESID 109 (Y): -3.124 -0.361 8.706 0.585 -3.362 -0.134 RESID 110 (I): 2.108 0.016 4.145 -0.269 -1.089 -0.235 RESID 111 (I): -1.750 -0.122 0.899 0.578 1.419 0.367 RESID 112 (C): -0.583 0.117 3.870 -1.139 15.830 -0.061 RESID 113 (S): 0.398 -0.013 10.066 0.166 -1.247 0.000 RESID 114 (K): -1.599 0.382 0.038 0.456 1.795 -0.539 RESID 115 (S): -5.577 -0.080 3.371 -0.855 1.439 -0.476 RESID 116 (G): 3.532 ----- 4.101 0.277 ----- 1.010 RESID 117 (S): 2.327 -0.264 6.551 0.371 -0.466 0.873 RESID 118 (L): -0.662 0.086 3.134 0.240 0.395 0.229 RESID 119 (W): -3.788 0.289 1.493 -0.625 1.724 -0.473 RESID 120 (Y): -5.041 0.022 5.226 -0.925 0.203 0.115 RESID 121 (I): -7.944 0.113 2.010 -0.738 1.350 -0.140 RESID 122 (T): -5.180 -0.159 7.438 -0.080 0.673 -0.519 RESID 123 (V): -0.281 -0.193 3.718 1.813 -0.429 0.397 RESID 124 (M): -1.001 0.157 ----- -0.903 -0.043 0.411 RESID 125 (P): ----- 0.354 -1.342 -0.328 -1.266 ----- RESID 126 (C): -1.929 0.476 1.872 -4.948 9.880 -0.264 RESID 127 (S): 3.191 0.008 3.699 0.064 -0.342 -0.264 RESID 128 (I): -0.859 -0.119 -0.719 0.317 -0.075 0.074 RESID 129 (G): -0.284 ----- 4.861 -0.313 ----- 0.352 RESID 130 (T): -1.819 -0.037 7.352 0.065 0.377 0.198 RESID 131 (K): -1.495 -0.440 5.177 -0.282 -0.189 0.424 RESID 132 (F): -0.419 -0.613 3.843 1.538 -1.616 0.318 RESID 133 (D): 3.304 -0.023 ----- -0.763 0.064 -0.099 RESID 134 (P): ----- -0.425 -0.345 -1.383 0.388 ----- RESID 135 (I): 1.911 -0.118 -1.663 1.469 -1.655 0.201 RESID 136 (S): -0.283 -0.112 4.433 -0.472 -0.028 -1.199 RESID 137 (R): -0.311 -0.411 6.016 0.910 -1.419 0.188 RESID 138 (N): 0.007 0.089 7.066 -0.837 1.149 -0.128 RESID 139 (C): 1.995 0.054 3.360 -1.675 13.810 0.027 RESID 140 (V): -0.005 0.036 3.918 -0.505 0.922 0.370 RESID 141 (L): -1.305 -0.357 0.068 1.190 0.817 -0.296 RESID 142 (D): -3.075 0.045 4.552 -1.510 -0.076 -0.055 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 60 Average Difference: 0.491 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 74 Average Difference: -0.027 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 4.438 ppm Count: 60 Average Difference: -3.602 +/- 2.615 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 67 Average Difference: 0.239 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 3.658 ppm Count: 60 Average Difference: -0.902 +/- 3.575 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 60 Average Difference: -0.069 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.776 -0.255 RESID 76 (P): C 176.427 176.427 176.543 -0.116 RESID 76 (P): CA 63.057 63.057 62.685 0.371 RESID 76 (P): CB 32.361 32.361 30.872 1.488 RESID 77 (L): N 122.647 122.647 120.840 1.807 RESID 77 (L): HA 4.429 4.429 4.501 -0.072 RESID 77 (L): C 175.532 175.532 177.013 -1.481 RESID 77 (L): CA 55.650 55.650 54.207 1.443 RESID 77 (L): CB 42.341 42.341 40.236 2.105 RESID 77 (L): H 8.571 8.571 7.531 1.040 RESID 78 (G): N 110.072 110.072 107.031 3.041 RESID 78 (G): C 179.395 179.395 175.634 3.761 RESID 78 (G): CA 45.270 45.270 46.180 -0.910 RESID 78 (G): H 8.483 8.483 7.435 1.048 RESID 79 (S): N 115.122 115.122 116.643 -1.521 RESID 79 (S): HA 4.549 4.549 4.054 0.495 RESID 79 (S): C 179.859 179.859 173.342 6.517 RESID 79 (S): CA 58.151 58.151 60.854 -2.703 RESID 79 (S): CB 64.330 64.330 63.774 0.556 RESID 79 (S): H 8.151 8.151 8.022 0.129 RESID 80 (D): N 122.779 122.779 120.775 2.004 RESID 80 (D): HA 4.753 4.753 5.335 -0.582 RESID 80 (D): C 178.137 178.137 174.157 3.980 RESID 80 (D): CA 54.028 54.028 53.468 0.560 RESID 80 (D): CB 41.202 41.202 43.139 -1.937 RESID 80 (D): H 8.294 8.294 7.836 0.458 RESID 81 (L): N 125.106 125.106 127.241 -2.135 RESID 81 (L): HA 4.483 4.483 4.931 -0.448 RESID 81 (L): C 178.326 178.326 174.815 3.511 RESID 81 (L): CA 54.110 54.110 53.373 0.737 RESID 81 (L): CB 42.090 42.090 45.669 -3.579 RESID 81 (L): H 8.532 8.532 8.805 -0.273 RESID 82 (I): N 120.036 120.036 126.102 -6.066 RESID 82 (I): HA 4.820 4.820 4.745 0.075 RESID 82 (I): C 177.782 177.782 176.036 1.746 RESID 82 (I): CA 59.174 59.174 60.992 -1.818 RESID 82 (I): CB 40.919 40.919 38.668 2.251 RESID 82 (I): H 7.848 7.848 8.313 -0.465 RESID 83 (V): N 119.733 119.733 122.658 -2.925 RESID 83 (V): HA 4.430 4.430 4.785 -0.355 RESID 83 (V): C 179.809 179.809 174.126 5.683 RESID 83 (V): CA 59.453 59.453 59.163 0.290 RESID 83 (V): CB 35.153 35.153 35.489 -0.336 RESID 83 (V): H 8.511 8.511 8.924 -0.413 RESID 84 (H): N 122.907 122.907 120.245 2.662 RESID 84 (H): HA 5.560 5.560 5.530 0.030 RESID 84 (H): C 178.593 178.593 174.835 3.758 RESID 84 (H): CA 54.577 54.577 55.191 -0.614 RESID 84 (H): CB 30.967 30.967 31.157 -0.190 RESID 84 (H): H 8.908 8.908 8.525 0.383 RESID 85 (E): N 124.766 124.766 125.349 -0.583 RESID 85 (E): HA 4.766 4.766 4.447 0.319 RESID 85 (E): C 176.641 176.641 176.751 -0.110 RESID 85 (E): CA 56.372 56.372 54.972 1.399 RESID 85 (E): CB 32.921 32.921 29.923 2.998 RESID 85 (E): H 8.979 8.979 9.200 -0.221 RESID 86 (G): N 119.987 119.987 113.989 5.998 RESID 86 (G): C 178.249 178.249 174.935 3.314 RESID 86 (G): CA 47.276 47.276 46.018 1.258 RESID 86 (G): H 9.540 9.540 9.095 0.445 RESID 87 (G): N 108.242 108.242 106.037 2.205 RESID 87 (G): C 179.578 179.578 175.162 4.416 RESID 87 (G): CA 44.941 44.941 45.072 -0.131 RESID 87 (G): H 8.920 8.920 8.623 0.297 RESID 88 (K): N 121.010 121.010 123.615 -2.605 RESID 88 (K): HA 4.618 4.618 4.515 0.103 RESID 88 (K): C 178.241 178.241 175.792 2.449 RESID 88 (K): CA 54.917 54.917 55.157 -0.240 RESID 88 (K): CB 35.152 35.152 33.353 1.799 RESID 88 (K): H 7.858 7.858 7.742 0.116 RESID 89 (T): N 117.172 117.172 115.933 1.239 RESID 89 (T): HA 4.691 4.691 5.097 -0.406 RESID 89 (T): C 180.192 180.192 174.387 5.805 RESID 89 (T): CA 61.646 61.646 61.957 -0.311 RESID 89 (T): CB 70.339 70.339 68.888 1.451 RESID 89 (T): H 8.230 8.230 8.302 -0.072 RESID 90 (Y): N 123.521 123.521 125.720 -2.199 RESID 90 (Y): HA 4.679 4.679 4.801 -0.122 RESID 90 (Y): C 179.282 179.282 175.072 4.210 RESID 90 (Y): CA 56.407 56.407 56.774 -0.367 RESID 90 (Y): CB 40.972 40.972 42.591 -1.619 RESID 90 (Y): H 8.927 8.927 8.969 -0.042 RESID 91 (H): N 120.999 120.999 120.480 0.519 RESID 91 (H): HA 5.086 5.086 5.000 0.086 RESID 91 (H): C 178.719 178.719 174.909 3.810 RESID 91 (H): CA 54.983 54.983 55.931 -0.948 RESID 91 (H): CB 29.492 29.492 32.104 -2.612 RESID 91 (H): H 8.987 8.987 8.672 0.315 RESID 92 (V): N 120.849 120.849 125.380 -4.531 RESID 92 (V): HA 4.400 4.400 4.198 0.202 RESID 92 (V): C 180.110 180.110 174.042 6.068 RESID 92 (V): CA 60.160 60.160 61.571 -1.411 RESID 92 (V): CB 34.543 34.543 33.468 1.075 RESID 92 (V): H 8.677 8.677 8.994 -0.317 RESID 93 (V): N 121.626 121.626 126.621 -4.995 RESID 93 (V): HA 4.181 4.181 4.826 -0.645 RESID 93 (V): C 178.555 178.555 174.477 4.078 RESID 93 (V): CA 60.547 60.547 60.217 0.330 RESID 93 (V): CB 34.275 34.275 34.437 -0.162 RESID 93 (V): H 7.997 7.997 8.128 -0.131 RESID 94 (C): N 123.035 123.035 127.051 -4.016 RESID 94 (C): HA 4.393 4.393 4.490 -0.097 RESID 94 (C): CA 53.491 53.491 58.120 -4.630 RESID 94 (C): CB 41.492 41.492 27.975 13.517 RESID 94 (C): H 7.890 7.890 8.451 -0.561 RESID 95 (H): HA 4.433 4.433 4.615 -0.182 RESID 95 (H): C 179.991 179.991 175.078 4.913 RESID 95 (H): CA 55.411 55.411 56.224 -0.813 RESID 95 (H): CB 31.275 31.275 30.851 0.424 RESID 96 (E): N 117.019 117.019 119.817 -2.798 RESID 96 (E): HA 4.841 4.841 4.783 0.058 RESID 96 (E): C 178.360 178.360 175.309 3.051 RESID 96 (E): CA 54.440 54.440 55.371 -0.931 RESID 96 (E): CB 32.505 32.505 32.464 0.041 RESID 96 (E): H 7.623 7.623 8.090 -0.467 RESID 97 (E): N 121.779 121.779 123.444 -1.665 RESID 97 (E): HA 4.443 4.443 4.287 0.156 RESID 97 (E): C 176.658 176.658 175.980 0.678 RESID 97 (E): CA 57.932 57.932 57.002 0.930 RESID 97 (E): CB 30.651 30.651 29.503 1.148 RESID 97 (E): H 9.280 9.280 8.810 0.470 RESID 98 (G): N 109.900 109.900 112.197 -2.297 RESID 98 (G): CA 44.276 44.276 44.519 -0.243 RESID 98 (G): H 8.745 8.745 7.650 1.095 RESID 99 (P): HA 5.669 5.669 5.679 -0.010 RESID 99 (P): C 176.795 176.795 176.070 0.725 RESID 99 (P): CA 62.571 62.571 62.237 0.334 RESID 99 (P): CB 33.687 33.687 32.493 1.194 RESID 100 (I): N 118.686 118.686 119.729 -1.043 RESID 100 (I): HA 4.907 4.907 5.119 -0.212 RESID 100 (I): CA 59.206 59.206 57.518 1.688 RESID 100 (I): CB 40.104 40.104 39.366 0.738 RESID 100 (I): H 9.748 9.748 8.964 0.784 RESID 101 (P): HA 4.131 4.131 4.656 -0.525 RESID 101 (P): C 177.525 177.525 176.457 1.068 RESID 101 (P): CA 63.083 63.083 63.011 0.072 RESID 101 (P): CB 31.670 31.670 32.929 -1.259 RESID 102 (H): N 123.222 123.222 119.985 3.237 RESID 102 (H): HA 4.588 4.588 4.698 -0.110 RESID 102 (H): CA 52.564 52.564 54.511 -1.946 RESID 102 (H): CB 31.870 31.870 32.335 -0.465 RESID 102 (H): H 8.717 8.717 8.597 0.120 RESID 103 (P): HA 4.281 4.281 4.354 -0.073 RESID 103 (P): CA 63.475 63.475 64.148 -0.673 RESID 103 (P): CB 31.986 31.986 32.071 -0.085 RESID 104 (G): N 106.530 106.530 108.289 -1.759 RESID 104 (G): C 180.058 180.058 174.268 5.790 RESID 104 (G): CA 44.711 44.711 44.821 -0.110 RESID 104 (G): H 9.682 9.682 7.794 1.888 RESID 105 (N): N 118.099 118.099 121.547 -3.448 RESID 105 (N): HA 4.676 4.676 4.987 -0.311 RESID 105 (N): C 178.082 178.082 175.905 2.177 RESID 105 (N): CA 53.234 53.234 52.137 1.097 RESID 105 (N): CB 39.173 39.173 40.413 -1.240 RESID 105 (N): H 6.870 6.870 8.048 -1.178 RESID 106 (V): N 123.752 123.752 122.540 1.212 RESID 106 (V): HA 4.579 4.579 3.834 0.745 RESID 106 (V): C 178.463 178.463 176.671 1.792 RESID 106 (V): CA 63.313 63.313 65.114 -1.801 RESID 106 (V): CB 31.612 31.612 31.184 0.428 RESID 106 (V): H 8.774 8.774 8.833 -0.059 RESID 107 (H): N 116.712 116.712 118.129 -1.417 RESID 107 (H): HA 4.590 4.590 4.874 -0.284 RESID 107 (H): C 180.421 180.421 175.593 4.828 RESID 107 (H): CA 56.649 56.649 57.074 -0.425 RESID 107 (H): CB 27.754 27.754 29.024 -1.270 RESID 107 (H): H 9.171 9.171 8.331 0.840 RESID 108 (K): N 119.379 119.379 117.257 2.122 RESID 108 (K): HA 5.118 5.118 5.094 0.024 RESID 108 (K): C 181.487 181.487 174.560 6.927 RESID 108 (K): CA 54.558 54.558 55.250 -0.692 RESID 108 (K): CB 39.349 39.349 36.965 2.384 RESID 108 (K): H 7.627 7.627 7.817 -0.190 RESID 109 (Y): N 114.203 114.203 117.532 -3.329 RESID 109 (Y): HA 4.577 4.577 4.943 -0.366 RESID 109 (Y): C 181.588 181.588 172.742 8.846 RESID 109 (Y): CA 56.367 56.367 55.849 0.518 RESID 109 (Y): CB 37.795 37.795 41.062 -3.267 RESID 109 (Y): H 9.006 9.006 9.222 -0.216 RESID 110 (I): N 119.840 119.840 118.258 1.582 RESID 110 (I): HA 4.685 4.685 4.726 -0.041 RESID 110 (I): C 178.917 178.917 174.916 4.001 RESID 110 (I): CA 59.240 59.240 59.350 -0.110 RESID 110 (I): CB 41.230 41.230 41.489 -0.259 RESID 110 (I): H 8.764 8.764 9.061 -0.297 RESID 111 (I): N 124.346 124.346 126.313 -1.967 RESID 111 (I): HA 4.332 4.332 4.343 -0.011 RESID 111 (I): C 175.896 175.896 174.770 1.126 RESID 111 (I): CA 60.701 60.701 60.167 0.534 RESID 111 (I): CB 39.513 39.513 37.966 1.547 RESID 111 (I): H 9.032 9.032 8.594 0.438 RESID 112 (C): N 128.772 128.772 128.762 0.010 RESID 112 (C): HA 5.081 5.081 5.098 -0.017 RESID 112 (C): C 178.268 178.268 174.762 3.506 RESID 112 (C): CA 57.242 57.242 58.083 -0.841 RESID 112 (C): CB 43.955 43.955 27.194 16.761 RESID 112 (C): H 8.517 8.517 8.603 -0.086 RESID 113 (S): N 120.988 120.988 121.019 -0.031 RESID 113 (S): HA 4.996 4.996 4.659 0.337 RESID 113 (S): C 182.750 182.750 172.839 9.911 RESID 113 (S): CA 57.517 57.517 56.810 0.707 RESID 113 (S): CB 65.528 65.528 65.612 -0.084 RESID 113 (S): H 9.361 9.361 9.374 -0.013 RESID 114 (K): N 123.657 123.657 125.799 -2.142 RESID 114 (K): HA 4.604 4.604 4.330 0.274 RESID 114 (K): C 176.524 176.524 176.895 -0.371 RESID 114 (K): CA 54.862 54.862 55.345 -0.483 RESID 114 (K): CB 34.383 34.383 32.654 1.729 RESID 114 (K): H 8.899 8.899 8.632 0.267 RESID 115 (S): N 119.515 119.515 125.475 -5.960 RESID 115 (S): HA 4.589 4.589 4.723 -0.134 RESID 115 (S): C 178.064 178.064 174.524 3.540 RESID 115 (S): CA 56.468 56.468 56.614 -0.146 RESID 115 (S): CB 63.236 63.236 62.185 1.051 RESID 115 (S): H 8.560 8.560 9.103 -0.543 RESID 116 (G): N 118.606 118.606 115.183 3.423 RESID 116 (G): C 178.577 178.577 174.537 4.040 RESID 116 (G): CA 46.947 46.947 46.502 0.445 RESID 116 (G): H 9.067 9.067 8.051 1.016 RESID 117 (S): N 121.443 121.443 119.699 1.744 RESID 117 (S): HA 4.310 4.310 4.640 -0.330 RESID 117 (S): C 180.107 180.107 173.974 6.133 RESID 117 (S): CA 58.416 58.416 57.374 1.042 RESID 117 (S): CB 63.758 63.758 63.459 0.298 RESID 117 (S): H 8.908 8.908 8.291 0.617 RESID 118 (L): N 123.028 123.028 123.932 -0.904 RESID 118 (L): HA 4.586 4.586 4.645 -0.059 RESID 118 (L): C 177.894 177.894 175.003 2.891 RESID 118 (L): CA 54.117 54.117 54.227 -0.110 RESID 118 (L): CB 44.230 44.230 44.854 -0.624 RESID 118 (L): H 7.763 7.763 7.421 0.342 RESID 119 (W): N 120.523 120.523 122.828 -2.305 RESID 119 (W): HA 5.218 5.218 5.118 0.100 RESID 119 (W): C 177.735 177.735 175.849 1.886 RESID 119 (W): CA 56.441 56.441 56.467 -0.026 RESID 119 (W): CB 32.181 32.181 30.724 1.457 RESID 119 (W): H 8.102 8.102 8.665 -0.563 RESID 120 (Y): N 119.365 119.365 123.626 -4.261 RESID 120 (Y): HA 4.855 4.855 4.834 0.021 RESID 120 (Y): C 179.683 179.683 174.621 5.062 RESID 120 (Y): CA 56.427 56.427 57.406 -0.979 RESID 120 (Y): CB 40.788 40.788 41.121 -0.333 RESID 120 (Y): H 9.495 9.495 9.266 0.229 RESID 121 (I): N 111.471 111.471 118.931 -7.460 RESID 121 (I): HA 5.695 5.695 5.505 0.190 RESID 121 (I): C 177.137 177.137 175.627 1.510 RESID 121 (I): CA 58.266 58.266 58.407 -0.141 RESID 121 (I): CB 43.191 43.191 41.619 1.572 RESID 121 (I): H 8.338 8.338 8.515 -0.177 RESID 122 (T): N 116.120 116.120 118.814 -2.694 RESID 122 (T): HA 4.493 4.493 4.542 -0.049 RESID 122 (T): C 180.251 180.251 172.340 7.911 RESID 122 (T): CA 61.437 61.437 61.891 -0.454 RESID 122 (T): CB 71.892 71.892 70.535 1.357 RESID 122 (T): H 7.796 7.796 8.469 -0.673 RESID 123 (V): N 128.072 128.072 127.216 0.856 RESID 123 (V): HA 4.272 4.272 4.594 -0.322 RESID 123 (V): C 178.576 178.576 174.718 3.858 RESID 123 (V): CA 62.958 62.958 61.092 1.866 RESID 123 (V): CB 32.032 32.032 32.767 -0.735 RESID 123 (V): H 9.009 9.009 8.458 0.551 RESID 124 (M): N 127.234 127.234 128.580 -1.346 RESID 124 (M): HA 5.053 5.053 4.943 0.110 RESID 124 (M): CA 50.145 50.145 51.116 -0.971 RESID 124 (M): CB 33.625 33.625 33.583 0.042 RESID 124 (M): H 8.799 8.799 8.557 0.242 RESID 125 (P): HA 4.891 4.891 4.728 0.163 RESID 125 (P): C 174.594 174.594 176.211 -1.617 RESID 125 (P): CA 61.564 61.564 62.182 -0.618 RESID 125 (P): CB 31.310 31.310 32.428 -1.118 RESID 126 (C): N 119.444 119.444 122.601 -3.157 RESID 126 (C): HA 5.131 5.131 4.579 0.552 RESID 126 (C): C 177.425 177.425 175.664 1.761 RESID 126 (C): CA 53.556 53.556 58.903 -5.347 RESID 126 (C): CB 38.277 38.277 28.385 9.892 RESID 126 (C): H 8.355 8.355 8.828 -0.473 RESID 127 (S): N 117.888 117.888 116.611 1.277 RESID 127 (S): HA 4.382 4.382 4.389 -0.007 RESID 127 (S): C 178.499 178.499 174.483 4.016 RESID 127 (S): CA 59.179 59.179 58.389 0.790 RESID 127 (S): CB 63.503 63.503 63.714 -0.211 RESID 127 (S): H 8.255 8.255 8.533 -0.278 RESID 128 (I): N 125.176 125.176 123.007 2.169 RESID 128 (I): HA 3.988 3.988 3.864 0.124 RESID 128 (I): C 176.825 176.825 177.272 -0.447 RESID 128 (I): CA 63.307 63.307 63.105 0.202 RESID 128 (I): CB 37.625 37.625 37.444 0.180 RESID 128 (I): H 8.727 8.727 8.516 0.211 RESID 129 (G): N 114.581 114.581 115.174 -0.593 RESID 129 (G): C 178.928 178.928 174.257 4.671 RESID 129 (G): CA 44.884 44.884 44.955 -0.071 RESID 129 (G): H 8.888 8.888 8.294 0.594 RESID 130 (T): N 110.279 110.279 112.891 -2.612 RESID 130 (T): HA 5.294 5.294 5.349 -0.055 RESID 130 (T): C 180.377 180.377 173.054 7.323 RESID 130 (T): CA 60.262 60.262 60.239 0.023 RESID 130 (T): CB 72.701 72.701 72.266 0.435 RESID 130 (T): H 8.132 8.132 7.895 0.237 RESID 131 (K): N 117.394 117.394 118.974 -1.580 RESID 131 (K): HA 4.829 4.829 5.169 -0.340 RESID 131 (K): C 179.939 179.939 174.671 5.268 RESID 131 (K): CA 54.053 54.053 54.371 -0.318 RESID 131 (K): CB 35.945 35.945 36.104 -0.159 RESID 131 (K): H 9.579 9.579 9.086 0.493 RESID 132 (F): N 123.518 123.518 123.720 -0.202 RESID 132 (F): HA 4.393 4.393 4.800 -0.407 RESID 132 (F): C 178.908 178.908 174.935 3.973 RESID 132 (F): CA 59.926 59.926 58.645 1.281 RESID 132 (F): CB 39.295 39.295 40.493 -1.198 RESID 132 (F): H 9.347 9.347 8.938 0.409 RESID 133 (D): N 130.494 130.494 127.734 2.760 RESID 133 (D): HA 4.976 4.976 4.994 -0.018 RESID 133 (D): CA 49.851 49.851 50.435 -0.584 RESID 133 (D): CB 43.416 43.416 43.152 0.264 RESID 133 (D): H 8.091 8.091 8.231 -0.140 RESID 134 (P): HA 4.077 4.077 4.528 -0.451 RESID 134 (P): C 176.646 176.646 176.997 -0.351 RESID 134 (P): CA 63.636 63.636 65.094 -1.458 RESID 134 (P): CB 32.800 32.800 32.233 0.567 RESID 135 (I): N 118.026 118.026 116.574 1.452 RESID 135 (I): HA 3.900 3.900 4.040 -0.140 RESID 135 (I): C 175.842 175.842 177.237 -1.395 RESID 135 (I): CA 63.390 63.390 61.928 1.462 RESID 135 (I): CB 35.916 35.916 37.438 -1.522 RESID 135 (I): H 7.844 7.844 7.627 0.217 RESID 136 (S): N 113.845 113.845 114.417 -0.572 RESID 136 (S): HA 4.144 4.144 4.241 -0.097 RESID 136 (S): C 178.752 178.752 174.542 4.210 RESID 136 (S): CA 59.461 59.461 60.196 -0.735 RESID 136 (S): CB 63.840 63.840 63.838 0.002 RESID 136 (S): H 7.779 7.779 8.793 -1.014 RESID 137 (R): N 116.720 116.720 116.363 0.357 RESID 137 (R): HA 3.231 3.231 3.795 -0.564 RESID 137 (R): C 180.002 180.002 174.134 5.868 RESID 137 (R): CA 57.110 57.110 56.531 0.579 RESID 137 (R): CB 26.203 26.203 27.629 -1.426 RESID 137 (R): H 7.935 7.935 8.027 -0.092 RESID 138 (N): N 113.845 113.845 113.128 0.717 RESID 138 (N): HA 4.701 4.701 4.700 0.001 RESID 138 (N): C 179.580 179.580 172.333 7.247 RESID 138 (N): CA 50.812 50.812 51.507 -0.695 RESID 138 (N): CB 41.745 41.745 40.901 0.844 RESID 138 (N): H 6.857 6.857 6.905 -0.048 RESID 139 (C): N 120.168 120.168 120.149 0.019 RESID 139 (C): HA 5.220 5.220 5.240 -0.020 RESID 139 (C): C 178.616 178.616 175.264 3.352 RESID 139 (C): CA 56.188 56.188 58.171 -1.983 RESID 139 (C): CB 40.808 40.808 27.118 13.690 RESID 139 (C): H 8.519 8.519 8.413 0.106 RESID 140 (V): N 119.928 119.928 119.907 0.021 RESID 140 (V): HA 4.667 4.667 4.542 0.125 RESID 140 (V): C 178.299 178.299 175.233 3.066 RESID 140 (V): CA 59.138 59.138 59.351 -0.213 RESID 140 (V): CB 35.402 35.402 33.698 1.704 RESID 140 (V): H 9.531 9.531 9.116 0.415 RESID 141 (L): N 121.749 121.749 123.082 -1.333 RESID 141 (L): HA 4.009 4.009 4.180 -0.171 RESID 141 (L): C 176.847 176.847 176.280 0.567 RESID 141 (L): CA 56.842 56.842 55.692 1.150 RESID 141 (L): CB 42.202 42.202 40.515 1.687 RESID 141 (L): H 8.363 8.363 8.572 -0.209 RESID 142 (D): N 123.416 123.416 127.939 -4.523 RESID 142 (D): HA 4.627 4.627 4.744 -0.117 RESID 142 (D): C 179.175 179.175 174.988 4.187 RESID 142 (D): CA 53.044 53.044 53.820 -0.776 RESID 142 (D): CB 40.741 40.741 41.710 -0.969 RESID 142 (D): H 8.271 8.271 8.438 -0.167 N HA C CA CB H RESID 77 (L): 1.807 -0.072 -1.481 1.443 2.105 1.040 RESID 78 (G): 3.041 ----- 3.761 -0.910 ----- 1.048 RESID 79 (S): -1.521 0.495 6.517 -2.703 0.556 0.129 RESID 80 (D): 2.004 -0.582 3.980 0.560 -1.937 0.458 RESID 81 (L): -2.135 -0.448 3.511 0.737 -3.579 -0.273 RESID 82 (I): -6.066 0.075 1.746 -1.818 2.251 -0.465 RESID 83 (V): -2.925 -0.355 5.683 0.290 -0.336 -0.413 RESID 84 (H): 2.662 0.030 3.758 -0.614 -0.190 0.383 RESID 85 (E): -0.583 0.319 -0.110 1.399 2.998 -0.221 RESID 86 (G): 5.998 ----- 3.314 1.258 ----- 0.445 RESID 87 (G): 2.205 ----- 4.416 -0.131 ----- 0.297 RESID 88 (K): -2.605 0.103 2.449 -0.240 1.799 0.116 RESID 89 (T): 1.239 -0.406 5.805 -0.311 1.451 -0.072 RESID 90 (Y): -2.199 -0.122 4.210 -0.367 -1.619 -0.042 RESID 91 (H): 0.519 0.086 3.810 -0.948 -2.612 0.315 RESID 92 (V): -4.531 0.202 6.068 -1.411 1.075 -0.317 RESID 93 (V): -4.995 -0.645 4.078 0.330 -0.162 -0.131 RESID 94 (C): -4.016 -0.097 ----- -4.630 13.517 -0.561 RESID 95 (H): ----- -0.182 4.913 -0.813 0.424 ----- RESID 96 (E): -2.798 0.058 3.051 -0.931 0.041 -0.467 RESID 97 (E): -1.665 0.156 0.678 0.930 1.148 0.470 RESID 98 (G): -2.297 ----- ----- -0.243 ----- 1.095 RESID 99 (P): ----- -0.010 0.725 0.334 1.194 ----- RESID 100 (I): -1.043 -0.212 ----- 1.688 0.738 0.784 RESID 101 (P): ----- -0.525 1.068 0.072 -1.259 ----- RESID 102 (H): 3.237 -0.110 ----- -1.946 -0.465 0.120 RESID 103 (P): ----- -0.073 ----- -0.673 -0.085 ----- RESID 104 (G): -1.759 ----- 5.790 -0.110 ----- 1.888 RESID 105 (N): -3.448 -0.311 2.177 1.097 -1.240 -1.178 RESID 106 (V): 1.212 0.745 1.792 -1.801 0.428 -0.059 RESID 107 (H): -1.417 -0.284 4.828 -0.425 -1.270 0.840 RESID 108 (K): 2.122 0.024 6.927 -0.692 2.384 -0.190 RESID 109 (Y): -3.329 -0.366 8.846 0.518 -3.267 -0.216 RESID 110 (I): 1.582 -0.041 4.001 -0.110 -0.259 -0.297 RESID 111 (I): -1.967 -0.011 1.126 0.534 1.547 0.438 RESID 112 (C): 0.010 -0.017 3.506 -0.841 16.761 -0.086 RESID 113 (S): -0.031 0.337 9.911 0.707 -0.084 -0.013 RESID 114 (K): -2.142 0.274 -0.371 -0.483 1.729 0.267 RESID 115 (S): -5.960 -0.134 3.540 -0.146 1.051 -0.543 RESID 116 (G): 3.423 ----- 4.040 0.445 ----- 1.016 RESID 117 (S): 1.744 -0.330 6.133 1.042 0.298 0.617 RESID 118 (L): -0.904 -0.059 2.891 -0.110 -0.624 0.342 RESID 119 (W): -2.305 0.100 1.886 -0.026 1.457 -0.563 RESID 120 (Y): -4.261 0.021 5.062 -0.979 -0.333 0.229 RESID 121 (I): -7.460 0.190 1.510 -0.141 1.572 -0.177 RESID 122 (T): -2.694 -0.049 7.911 -0.454 1.357 -0.673 RESID 123 (V): 0.856 -0.322 3.858 1.866 -0.735 0.551 RESID 124 (M): -1.346 0.110 ----- -0.971 0.042 0.242 RESID 125 (P): ----- 0.163 -1.617 -0.618 -1.118 ----- RESID 126 (C): -3.157 0.552 1.761 -5.347 9.892 -0.473 RESID 127 (S): 1.277 -0.007 4.016 0.790 -0.211 -0.278 RESID 128 (I): 2.169 0.124 -0.447 0.202 0.180 0.211 RESID 129 (G): -0.593 ----- 4.671 -0.071 ----- 0.594 RESID 130 (T): -2.612 -0.055 7.323 0.023 0.435 0.237 RESID 131 (K): -1.580 -0.340 5.268 -0.318 -0.159 0.493 RESID 132 (F): -0.202 -0.407 3.973 1.281 -1.198 0.409 RESID 133 (D): 2.760 -0.018 ----- -0.584 0.264 -0.140 RESID 134 (P): ----- -0.451 -0.351 -1.458 0.567 ----- RESID 135 (I): 1.452 -0.140 -1.395 1.462 -1.522 0.217 RESID 136 (S): -0.572 -0.097 4.210 -0.735 0.002 -1.014 RESID 137 (R): 0.357 -0.564 5.868 0.579 -1.426 -0.092 RESID 138 (N): 0.717 0.001 7.247 -0.695 0.844 -0.048 RESID 139 (C): 0.019 -0.020 3.352 -1.983 13.690 0.106 RESID 140 (V): 0.021 0.125 3.066 -0.213 1.704 0.415 RESID 141 (L): -1.333 -0.171 0.567 1.150 1.687 -0.209 RESID 142 (D): -4.523 -0.117 4.187 -0.776 -0.969 -0.167 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 60 Average Difference: 0.842 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 74 Average Difference: -0.007 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 4.314 ppm Count: 60 Average Difference: -3.482 +/- 2.570 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 67 Average Difference: 0.264 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.779 ppm Count: 60 Average Difference: -1.034 +/- 3.666 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 60 Average Difference: -0.107 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.570 -0.049 RESID 76 (P): C 176.427 176.427 175.740 0.687 RESID 76 (P): CA 63.057 63.057 62.944 0.113 RESID 76 (P): CB 32.361 32.361 31.413 0.948 RESID 77 (L): N 122.647 122.647 125.031 -2.384 RESID 77 (L): HA 4.429 4.429 4.613 -0.184 RESID 77 (L): C 175.532 175.532 176.897 -1.365 RESID 77 (L): CA 55.650 55.650 54.426 1.224 RESID 77 (L): CB 42.341 42.341 42.267 0.074 RESID 77 (L): H 8.571 8.571 7.913 0.658 RESID 78 (G): N 110.072 110.072 110.634 -0.562 RESID 78 (G): C 179.395 179.395 174.676 4.719 RESID 78 (G): CA 45.270 45.270 45.230 0.040 RESID 78 (G): H 8.483 8.483 8.495 -0.012 RESID 79 (S): N 115.122 115.122 114.551 0.571 RESID 79 (S): HA 4.549 4.549 4.152 0.397 RESID 79 (S): C 179.859 179.859 173.729 6.130 RESID 79 (S): CA 58.151 58.151 59.916 -1.765 RESID 79 (S): CB 64.330 64.330 63.859 0.471 RESID 79 (S): H 8.151 8.151 7.884 0.267 RESID 80 (D): N 122.779 122.779 119.388 3.391 RESID 80 (D): HA 4.753 4.753 5.116 -0.363 RESID 80 (D): C 178.137 178.137 174.682 3.455 RESID 80 (D): CA 54.028 54.028 53.337 0.691 RESID 80 (D): CB 41.202 41.202 42.352 -1.150 RESID 80 (D): H 8.294 8.294 7.503 0.791 RESID 81 (L): N 125.106 125.106 126.958 -1.852 RESID 81 (L): HA 4.483 4.483 4.817 -0.334 RESID 81 (L): C 178.326 178.326 174.962 3.364 RESID 81 (L): CA 54.110 54.110 53.290 0.820 RESID 81 (L): CB 42.090 42.090 44.437 -2.347 RESID 81 (L): H 8.532 8.532 8.543 -0.011 RESID 82 (I): N 120.036 120.036 125.426 -5.390 RESID 82 (I): HA 4.820 4.820 4.859 -0.039 RESID 82 (I): C 177.782 177.782 175.906 1.876 RESID 82 (I): CA 59.174 59.174 60.191 -1.017 RESID 82 (I): CB 40.919 40.919 39.289 1.630 RESID 82 (I): H 7.848 7.848 8.375 -0.527 RESID 83 (V): N 119.733 119.733 120.250 -0.517 RESID 83 (V): HA 4.430 4.430 4.735 -0.305 RESID 83 (V): C 179.809 179.809 174.424 5.385 RESID 83 (V): CA 59.453 59.453 59.450 0.002 RESID 83 (V): CB 35.153 35.153 35.984 -0.831 RESID 83 (V): H 8.511 8.511 8.791 -0.280 RESID 84 (H): N 122.907 122.907 123.522 -0.615 RESID 84 (H): HA 5.560 5.560 5.221 0.339 RESID 84 (H): C 178.593 178.593 174.826 3.767 RESID 84 (H): CA 54.577 54.577 55.407 -0.830 RESID 84 (H): CB 30.967 30.967 30.036 0.931 RESID 84 (H): H 8.908 8.908 8.815 0.093 RESID 85 (E): N 124.766 124.766 125.321 -0.555 RESID 85 (E): HA 4.766 4.766 4.575 0.191 RESID 85 (E): C 176.641 176.641 177.164 -0.523 RESID 85 (E): CA 56.372 56.372 54.933 1.439 RESID 85 (E): CB 32.921 32.921 29.800 3.121 RESID 85 (E): H 8.979 8.979 9.116 -0.137 RESID 86 (G): N 119.987 119.987 115.322 4.665 RESID 86 (G): C 178.249 178.249 175.058 3.191 RESID 86 (G): CA 47.276 47.276 45.635 1.641 RESID 86 (G): H 9.540 9.540 9.073 0.467 RESID 87 (G): N 108.242 108.242 105.222 3.020 RESID 87 (G): C 179.578 179.578 174.689 4.889 RESID 87 (G): CA 44.941 44.941 45.144 -0.203 RESID 87 (G): H 8.920 8.920 8.637 0.283 RESID 88 (K): N 121.010 121.010 123.258 -2.248 RESID 88 (K): HA 4.618 4.618 4.512 0.106 RESID 88 (K): C 178.241 178.241 175.728 2.513 RESID 88 (K): CA 54.917 54.917 54.212 0.706 RESID 88 (K): CB 35.152 35.152 33.027 2.125 RESID 88 (K): H 7.858 7.858 7.724 0.134 RESID 89 (T): N 117.172 117.172 118.208 -1.036 RESID 89 (T): HA 4.691 4.691 4.883 -0.192 RESID 89 (T): C 180.192 180.192 174.067 6.125 RESID 89 (T): CA 61.646 61.646 61.306 0.341 RESID 89 (T): CB 70.339 70.339 68.626 1.713 RESID 89 (T): H 8.230 8.230 8.402 -0.172 RESID 90 (Y): N 123.521 123.521 124.996 -1.475 RESID 90 (Y): HA 4.679 4.679 4.720 -0.041 RESID 90 (Y): C 179.282 179.282 174.657 4.625 RESID 90 (Y): CA 56.407 56.407 56.596 -0.189 RESID 90 (Y): CB 40.972 40.972 42.249 -1.277 RESID 90 (Y): H 8.927 8.927 8.978 -0.051 RESID 91 (H): N 120.999 120.999 121.848 -0.849 RESID 91 (H): HA 5.086 5.086 4.967 0.119 RESID 91 (H): C 178.719 178.719 174.571 4.148 RESID 91 (H): CA 54.983 54.983 55.765 -0.782 RESID 91 (H): CB 29.492 29.492 31.483 -1.991 RESID 91 (H): H 8.987 8.987 8.696 0.291 RESID 92 (V): N 120.849 120.849 124.909 -4.060 RESID 92 (V): HA 4.400 4.400 4.245 0.155 RESID 92 (V): C 180.110 180.110 174.054 6.056 RESID 92 (V): CA 60.160 60.160 60.836 -0.676 RESID 92 (V): CB 34.543 34.543 32.649 1.894 RESID 92 (V): H 8.677 8.677 9.073 -0.396 RESID 93 (V): N 121.626 121.626 127.035 -5.409 RESID 93 (V): HA 4.181 4.181 4.400 -0.219 RESID 93 (V): C 178.555 178.555 175.233 3.322 RESID 93 (V): CA 60.547 60.547 60.934 -0.387 RESID 93 (V): CB 34.275 34.275 34.564 -0.289 RESID 93 (V): H 7.997 7.997 8.192 -0.195 RESID 94 (C): N 123.035 123.035 125.319 -2.284 RESID 94 (C): HA 4.393 4.393 4.375 0.018 RESID 94 (C): CA 53.491 53.491 58.223 -4.732 RESID 94 (C): CB 41.492 41.492 26.900 14.592 RESID 94 (C): H 7.890 7.890 8.186 -0.296 RESID 95 (H): HA 4.433 4.433 4.514 -0.081 RESID 95 (H): C 179.991 179.991 175.135 4.856 RESID 95 (H): CA 55.411 55.411 57.667 -2.256 RESID 95 (H): CB 31.275 31.275 30.401 0.874 RESID 96 (E): N 117.019 117.019 116.860 0.159 RESID 96 (E): HA 4.841 4.841 4.916 -0.075 RESID 96 (E): C 178.360 178.360 174.921 3.439 RESID 96 (E): CA 54.440 54.440 55.566 -1.125 RESID 96 (E): CB 32.505 32.505 32.764 -0.259 RESID 96 (E): H 7.623 7.623 8.033 -0.410 RESID 97 (E): N 121.779 121.779 120.062 1.717 RESID 97 (E): HA 4.443 4.443 4.722 -0.279 RESID 97 (E): C 176.658 176.658 176.534 0.124 RESID 97 (E): CA 57.932 57.932 56.388 1.544 RESID 97 (E): CB 30.651 30.651 30.665 -0.014 RESID 97 (E): H 9.280 9.280 8.730 0.550 RESID 98 (G): N 109.900 109.900 109.049 0.851 RESID 98 (G): CA 44.276 44.276 44.365 -0.089 RESID 98 (G): H 8.745 8.745 8.530 0.215 RESID 99 (P): HA 5.669 5.669 5.624 0.045 RESID 99 (P): C 176.795 176.795 176.074 0.721 RESID 99 (P): CA 62.571 62.571 62.245 0.327 RESID 99 (P): CB 33.687 33.687 32.726 0.961 RESID 100 (I): N 118.686 118.686 118.345 0.341 RESID 100 (I): HA 4.907 4.907 5.075 -0.168 RESID 100 (I): CA 59.206 59.206 57.447 1.759 RESID 100 (I): CB 40.104 40.104 39.262 0.842 RESID 100 (I): H 9.748 9.748 8.990 0.758 RESID 101 (P): HA 4.131 4.131 4.622 -0.491 RESID 101 (P): C 177.525 177.525 176.405 1.120 RESID 101 (P): CA 63.083 63.083 63.082 0.001 RESID 101 (P): CB 31.670 31.670 32.950 -1.280 RESID 102 (H): N 123.222 123.222 119.904 3.318 RESID 102 (H): HA 4.588 4.588 4.674 -0.086 RESID 102 (H): CA 52.564 52.564 54.183 -1.619 RESID 102 (H): CB 31.870 31.870 32.406 -0.536 RESID 102 (H): H 8.717 8.717 8.662 0.055 RESID 103 (P): HA 4.281 4.281 4.218 0.063 RESID 103 (P): CA 63.475 63.475 64.735 -1.260 RESID 103 (P): CB 31.986 31.986 31.696 0.290 RESID 104 (G): N 106.530 106.530 106.103 0.427 RESID 104 (G): C 180.058 180.058 174.057 6.001 RESID 104 (G): CA 44.711 44.711 45.023 -0.312 RESID 104 (G): H 9.682 9.682 7.979 1.703 RESID 105 (N): N 118.099 118.099 119.086 -0.987 RESID 105 (N): HA 4.676 4.676 4.849 -0.173 RESID 105 (N): C 178.082 178.082 175.743 2.339 RESID 105 (N): CA 53.234 53.234 51.401 1.833 RESID 105 (N): CB 39.173 39.173 38.317 0.856 RESID 105 (N): H 6.870 6.870 7.598 -0.728 RESID 106 (V): N 123.752 123.752 118.954 4.798 RESID 106 (V): HA 4.579 4.579 3.951 0.628 RESID 106 (V): C 178.463 178.463 176.551 1.912 RESID 106 (V): CA 63.313 63.313 64.692 -1.379 RESID 106 (V): CB 31.612 31.612 31.635 -0.023 RESID 106 (V): H 8.774 8.774 8.749 0.025 RESID 107 (H): N 116.712 116.712 117.789 -1.077 RESID 107 (H): HA 4.590 4.590 4.871 -0.281 RESID 107 (H): C 180.421 180.421 175.453 4.968 RESID 107 (H): CA 56.649 56.649 56.980 -0.331 RESID 107 (H): CB 27.754 27.754 29.080 -1.326 RESID 107 (H): H 9.171 9.171 8.546 0.625 RESID 108 (K): N 119.379 119.379 117.155 2.224 RESID 108 (K): HA 5.118 5.118 4.991 0.127 RESID 108 (K): C 181.487 181.487 174.539 6.948 RESID 108 (K): CA 54.558 54.558 55.139 -0.581 RESID 108 (K): CB 39.349 39.349 36.961 2.388 RESID 108 (K): H 7.627 7.627 7.743 -0.116 RESID 109 (Y): N 114.203 114.203 117.150 -2.947 RESID 109 (Y): HA 4.577 4.577 4.861 -0.284 RESID 109 (Y): C 181.588 181.588 172.793 8.795 RESID 109 (Y): CA 56.367 56.367 55.915 0.452 RESID 109 (Y): CB 37.795 37.795 40.959 -3.164 RESID 109 (Y): H 9.006 9.006 9.099 -0.093 RESID 110 (I): N 119.840 119.840 117.871 1.969 RESID 110 (I): HA 4.685 4.685 4.675 0.010 RESID 110 (I): C 178.917 178.917 174.850 4.067 RESID 110 (I): CA 59.240 59.240 59.385 -0.145 RESID 110 (I): CB 41.230 41.230 41.920 -0.690 RESID 110 (I): H 8.764 8.764 9.026 -0.262 RESID 111 (I): N 124.346 124.346 125.802 -1.456 RESID 111 (I): HA 4.332 4.332 4.369 -0.037 RESID 111 (I): C 175.896 175.896 174.674 1.222 RESID 111 (I): CA 60.701 60.701 60.243 0.458 RESID 111 (I): CB 39.513 39.513 38.452 1.061 RESID 111 (I): H 9.032 9.032 8.529 0.503 RESID 112 (C): N 128.772 128.772 128.110 0.662 RESID 112 (C): HA 5.081 5.081 4.957 0.124 RESID 112 (C): C 178.268 178.268 174.390 3.878 RESID 112 (C): CA 57.242 57.242 58.501 -1.259 RESID 112 (C): CB 43.955 43.955 27.368 16.587 RESID 112 (C): H 8.517 8.517 8.854 -0.337 RESID 113 (S): N 120.988 120.988 119.425 1.563 RESID 113 (S): HA 4.996 4.996 5.001 -0.005 RESID 113 (S): C 182.750 182.750 172.551 10.199 RESID 113 (S): CA 57.517 57.517 57.211 0.306 RESID 113 (S): CB 65.528 65.528 65.878 -0.350 RESID 113 (S): H 9.361 9.361 9.288 0.073 RESID 114 (K): N 123.657 123.657 128.373 -4.716 RESID 114 (K): HA 4.604 4.604 4.393 0.211 RESID 114 (K): C 176.524 176.524 176.060 0.464 RESID 114 (K): CA 54.862 54.862 54.929 -0.067 RESID 114 (K): CB 34.383 34.383 33.228 1.155 RESID 114 (K): H 8.899 8.899 9.191 -0.292 RESID 115 (S): N 119.515 119.515 124.261 -4.746 RESID 115 (S): HA 4.589 4.589 4.665 -0.076 RESID 115 (S): C 178.064 178.064 174.833 3.231 RESID 115 (S): CA 56.468 56.468 57.949 -1.481 RESID 115 (S): CB 63.236 63.236 61.813 1.423 RESID 115 (S): H 8.560 8.560 9.075 -0.515 RESID 116 (G): N 118.606 118.606 116.038 2.568 RESID 116 (G): C 178.577 178.577 174.587 3.990 RESID 116 (G): CA 46.947 46.947 46.432 0.515 RESID 116 (G): H 9.067 9.067 8.013 1.054 RESID 117 (S): N 121.443 121.443 118.852 2.591 RESID 117 (S): HA 4.310 4.310 4.573 -0.263 RESID 117 (S): C 180.107 180.107 173.018 7.089 RESID 117 (S): CA 58.416 58.416 58.058 0.358 RESID 117 (S): CB 63.758 63.758 64.344 -0.586 RESID 117 (S): H 8.908 8.908 8.307 0.601 RESID 118 (L): N 123.028 123.028 123.476 -0.448 RESID 118 (L): HA 4.586 4.586 4.664 -0.078 RESID 118 (L): C 177.894 177.894 174.341 3.553 RESID 118 (L): CA 54.117 54.117 53.803 0.314 RESID 118 (L): CB 44.230 44.230 44.704 -0.474 RESID 118 (L): H 7.763 7.763 7.226 0.537 RESID 119 (W): N 120.523 120.523 125.847 -5.324 RESID 119 (W): HA 5.218 5.218 5.030 0.188 RESID 119 (W): C 177.735 177.735 175.657 2.078 RESID 119 (W): CA 56.441 56.441 56.583 -0.142 RESID 119 (W): CB 32.181 32.181 30.481 1.700 RESID 119 (W): H 8.102 8.102 8.581 -0.479 RESID 120 (Y): N 119.365 119.365 124.303 -4.938 RESID 120 (Y): HA 4.855 4.855 4.842 0.013 RESID 120 (Y): C 179.683 179.683 174.609 5.074 RESID 120 (Y): CA 56.427 56.427 57.456 -1.029 RESID 120 (Y): CB 40.788 40.788 39.937 0.851 RESID 120 (Y): H 9.495 9.495 9.480 0.015 RESID 121 (I): N 111.471 111.471 119.894 -8.423 RESID 121 (I): HA 5.695 5.695 5.582 0.113 RESID 121 (I): C 177.137 177.137 175.110 2.027 RESID 121 (I): CA 58.266 58.266 59.076 -0.810 RESID 121 (I): CB 43.191 43.191 41.694 1.497 RESID 121 (I): H 8.338 8.338 8.511 -0.173 RESID 122 (T): N 116.120 116.120 122.237 -6.117 RESID 122 (T): HA 4.493 4.493 4.613 -0.120 RESID 122 (T): C 180.251 180.251 172.865 7.386 RESID 122 (T): CA 61.437 61.437 61.464 -0.027 RESID 122 (T): CB 71.892 71.892 71.160 0.732 RESID 122 (T): H 7.796 7.796 8.254 -0.458 RESID 123 (V): N 128.072 128.072 128.222 -0.150 RESID 123 (V): HA 4.272 4.272 4.491 -0.219 RESID 123 (V): C 178.576 178.576 174.740 3.836 RESID 123 (V): CA 62.958 62.958 61.179 1.779 RESID 123 (V): CB 32.032 32.032 32.208 -0.176 RESID 123 (V): H 9.009 9.009 8.608 0.401 RESID 124 (M): N 127.234 127.234 128.499 -1.265 RESID 124 (M): HA 5.053 5.053 4.849 0.204 RESID 124 (M): CA 50.145 50.145 51.202 -1.057 RESID 124 (M): CB 33.625 33.625 33.465 0.160 RESID 124 (M): H 8.799 8.799 8.361 0.438 RESID 125 (P): HA 4.891 4.891 4.651 0.240 RESID 125 (P): C 174.594 174.594 176.175 -1.581 RESID 125 (P): CA 61.564 61.564 62.185 -0.621 RESID 125 (P): CB 31.310 31.310 32.312 -1.002 RESID 126 (C): N 119.444 119.444 123.007 -3.563 RESID 126 (C): HA 5.131 5.131 4.562 0.569 RESID 126 (C): C 177.425 177.425 175.486 1.939 RESID 126 (C): CA 53.556 53.556 58.687 -5.131 RESID 126 (C): CB 38.277 38.277 28.130 10.147 RESID 126 (C): H 8.355 8.355 8.690 -0.335 RESID 127 (S): N 117.888 117.888 116.634 1.254 RESID 127 (S): HA 4.382 4.382 4.361 0.021 RESID 127 (S): C 178.499 178.499 174.579 3.920 RESID 127 (S): CA 59.179 59.179 58.694 0.485 RESID 127 (S): CB 63.503 63.503 63.635 -0.132 RESID 127 (S): H 8.255 8.255 8.496 -0.241 RESID 128 (I): N 125.176 125.176 123.998 1.178 RESID 128 (I): HA 3.988 3.988 3.801 0.187 RESID 128 (I): C 176.825 176.825 177.363 -0.538 RESID 128 (I): CA 63.307 63.307 63.070 0.237 RESID 128 (I): CB 37.625 37.625 37.352 0.273 RESID 128 (I): H 8.727 8.727 8.518 0.209 RESID 129 (G): N 114.581 114.581 115.318 -0.737 RESID 129 (G): C 178.928 178.928 174.268 4.660 RESID 129 (G): CA 44.884 44.884 45.085 -0.201 RESID 129 (G): H 8.888 8.888 8.820 0.068 RESID 130 (T): N 110.279 110.279 112.625 -2.346 RESID 130 (T): HA 5.294 5.294 5.057 0.237 RESID 130 (T): C 180.377 180.377 172.674 7.703 RESID 130 (T): CA 60.262 60.262 60.072 0.190 RESID 130 (T): CB 72.701 72.701 72.123 0.578 RESID 130 (T): H 8.132 8.132 7.704 0.428 RESID 131 (K): N 117.394 117.394 117.855 -0.461 RESID 131 (K): HA 4.829 4.829 4.987 -0.158 RESID 131 (K): C 179.939 179.939 174.435 5.504 RESID 131 (K): CA 54.053 54.053 54.457 -0.404 RESID 131 (K): CB 35.945 35.945 36.322 -0.377 RESID 131 (K): H 9.579 9.579 9.027 0.552 RESID 132 (F): N 123.518 123.518 123.365 0.153 RESID 132 (F): HA 4.393 4.393 4.796 -0.403 RESID 132 (F): C 178.908 178.908 175.524 3.384 RESID 132 (F): CA 59.926 59.926 58.472 1.454 RESID 132 (F): CB 39.295 39.295 40.276 -0.981 RESID 132 (F): H 9.347 9.347 8.794 0.553 RESID 133 (D): N 130.494 130.494 128.705 1.789 RESID 133 (D): HA 4.976 4.976 4.943 0.033 RESID 133 (D): CA 49.851 49.851 50.914 -1.063 RESID 133 (D): CB 43.416 43.416 42.863 0.553 RESID 133 (D): H 8.091 8.091 8.558 -0.467 RESID 134 (P): HA 4.077 4.077 4.497 -0.420 RESID 134 (P): C 176.646 176.646 176.745 -0.099 RESID 134 (P): CA 63.636 63.636 64.880 -1.244 RESID 134 (P): CB 32.800 32.800 32.294 0.506 RESID 135 (I): N 118.026 118.026 115.930 2.096 RESID 135 (I): HA 3.900 3.900 4.028 -0.128 RESID 135 (I): C 175.842 175.842 177.320 -1.478 RESID 135 (I): CA 63.390 63.390 61.623 1.767 RESID 135 (I): CB 35.916 35.916 37.551 -1.635 RESID 135 (I): H 7.844 7.844 7.485 0.359 RESID 136 (S): N 113.845 113.845 113.846 -0.001 RESID 136 (S): HA 4.144 4.144 4.229 -0.085 RESID 136 (S): C 178.752 178.752 174.398 4.354 RESID 136 (S): CA 59.461 59.461 60.059 -0.598 RESID 136 (S): CB 63.840 63.840 63.784 0.056 RESID 136 (S): H 7.779 7.779 8.905 -1.126 RESID 137 (R): N 116.720 116.720 115.648 1.072 RESID 137 (R): HA 3.231 3.231 3.765 -0.534 RESID 137 (R): C 180.002 180.002 174.197 5.805 RESID 137 (R): CA 57.110 57.110 56.354 0.756 RESID 137 (R): CB 26.203 26.203 27.245 -1.042 RESID 137 (R): H 7.935 7.935 7.939 -0.004 RESID 138 (N): N 113.845 113.845 112.421 1.424 RESID 138 (N): HA 4.701 4.701 4.639 0.062 RESID 138 (N): C 179.580 179.580 172.359 7.221 RESID 138 (N): CA 50.812 50.812 51.640 -0.828 RESID 138 (N): CB 41.745 41.745 40.702 1.043 RESID 138 (N): H 6.857 6.857 6.938 -0.081 RESID 139 (C): N 120.168 120.168 118.397 1.771 RESID 139 (C): HA 5.220 5.220 5.278 -0.058 RESID 139 (C): C 178.616 178.616 175.110 3.506 RESID 139 (C): CA 56.188 56.188 57.944 -1.756 RESID 139 (C): CB 40.808 40.808 26.767 14.041 RESID 139 (C): H 8.519 8.519 8.496 0.023 RESID 140 (V): N 119.928 119.928 119.581 0.347 RESID 140 (V): HA 4.667 4.667 4.526 0.141 RESID 140 (V): C 178.299 178.299 174.820 3.479 RESID 140 (V): CA 59.138 59.138 59.669 -0.531 RESID 140 (V): CB 35.402 35.402 34.445 0.957 RESID 140 (V): H 9.531 9.531 9.323 0.208 RESID 141 (L): N 121.749 121.749 122.457 -0.708 RESID 141 (L): HA 4.009 4.009 4.151 -0.142 RESID 141 (L): C 176.847 176.847 176.172 0.675 RESID 141 (L): CA 56.842 56.842 55.437 1.405 RESID 141 (L): CB 42.202 42.202 40.899 1.303 RESID 141 (L): H 8.363 8.363 8.531 -0.168 RESID 142 (D): N 123.416 123.416 128.389 -4.973 RESID 142 (D): HA 4.627 4.627 4.529 0.098 RESID 142 (D): C 179.175 179.175 174.993 4.182 RESID 142 (D): CA 53.044 53.044 54.664 -1.620 RESID 142 (D): CB 40.741 40.741 40.444 0.297 RESID 142 (D): H 8.271 8.271 8.146 0.125 N HA C CA CB H RESID 77 (L): -2.384 -0.184 -1.365 1.224 0.074 0.658 RESID 78 (G): -0.562 ----- 4.719 0.040 ----- -0.012 RESID 79 (S): 0.571 0.397 6.130 -1.765 0.471 0.267 RESID 80 (D): 3.391 -0.363 3.455 0.691 -1.150 0.791 RESID 81 (L): -1.852 -0.334 3.364 0.820 -2.347 -0.011 RESID 82 (I): -5.390 -0.039 1.876 -1.017 1.630 -0.527 RESID 83 (V): -0.517 -0.305 5.385 0.002 -0.831 -0.280 RESID 84 (H): -0.615 0.339 3.767 -0.830 0.931 0.093 RESID 85 (E): -0.555 0.191 -0.523 1.439 3.121 -0.137 RESID 86 (G): 4.665 ----- 3.191 1.641 ----- 0.467 RESID 87 (G): 3.020 ----- 4.889 -0.203 ----- 0.283 RESID 88 (K): -2.248 0.106 2.513 0.706 2.125 0.134 RESID 89 (T): -1.036 -0.192 6.125 0.341 1.713 -0.172 RESID 90 (Y): -1.475 -0.041 4.625 -0.189 -1.277 -0.051 RESID 91 (H): -0.849 0.119 4.148 -0.782 -1.991 0.291 RESID 92 (V): -4.060 0.155 6.056 -0.676 1.894 -0.396 RESID 93 (V): -5.409 -0.219 3.322 -0.387 -0.289 -0.195 RESID 94 (C): -2.284 0.018 ----- -4.732 14.592 -0.296 RESID 95 (H): ----- -0.081 4.856 -2.256 0.874 ----- RESID 96 (E): 0.159 -0.075 3.439 -1.125 -0.259 -0.410 RESID 97 (E): 1.717 -0.279 0.124 1.544 -0.014 0.550 RESID 98 (G): 0.851 ----- ----- -0.089 ----- 0.215 RESID 99 (P): ----- 0.045 0.721 0.327 0.961 ----- RESID 100 (I): 0.341 -0.168 ----- 1.759 0.842 0.758 RESID 101 (P): ----- -0.491 1.120 0.001 -1.280 ----- RESID 102 (H): 3.318 -0.086 ----- -1.619 -0.536 0.055 RESID 103 (P): ----- 0.063 ----- -1.260 0.290 ----- RESID 104 (G): 0.427 ----- 6.001 -0.312 ----- 1.703 RESID 105 (N): -0.987 -0.173 2.339 1.833 0.856 -0.728 RESID 106 (V): 4.798 0.628 1.912 -1.379 -0.023 0.025 RESID 107 (H): -1.077 -0.281 4.968 -0.331 -1.326 0.625 RESID 108 (K): 2.224 0.127 6.948 -0.581 2.388 -0.116 RESID 109 (Y): -2.947 -0.284 8.795 0.452 -3.164 -0.093 RESID 110 (I): 1.969 0.010 4.067 -0.145 -0.690 -0.262 RESID 111 (I): -1.456 -0.037 1.222 0.458 1.061 0.503 RESID 112 (C): 0.662 0.124 3.878 -1.259 16.587 -0.337 RESID 113 (S): 1.563 -0.005 10.199 0.306 -0.350 0.073 RESID 114 (K): -4.716 0.211 0.464 -0.067 1.155 -0.292 RESID 115 (S): -4.746 -0.076 3.231 -1.481 1.423 -0.515 RESID 116 (G): 2.568 ----- 3.990 0.515 ----- 1.054 RESID 117 (S): 2.591 -0.263 7.089 0.358 -0.586 0.601 RESID 118 (L): -0.448 -0.078 3.553 0.314 -0.474 0.537 RESID 119 (W): -5.324 0.188 2.078 -0.142 1.700 -0.479 RESID 120 (Y): -4.938 0.013 5.074 -1.029 0.851 0.015 RESID 121 (I): -8.423 0.113 2.027 -0.810 1.497 -0.173 RESID 122 (T): -6.117 -0.120 7.386 -0.027 0.732 -0.458 RESID 123 (V): -0.150 -0.219 3.836 1.779 -0.176 0.401 RESID 124 (M): -1.265 0.204 ----- -1.057 0.160 0.438 RESID 125 (P): ----- 0.240 -1.581 -0.621 -1.002 ----- RESID 126 (C): -3.563 0.569 1.939 -5.131 10.147 -0.335 RESID 127 (S): 1.254 0.021 3.920 0.485 -0.132 -0.241 RESID 128 (I): 1.178 0.187 -0.538 0.237 0.273 0.209 RESID 129 (G): -0.737 ----- 4.660 -0.201 ----- 0.068 RESID 130 (T): -2.346 0.237 7.703 0.190 0.578 0.428 RESID 131 (K): -0.461 -0.158 5.504 -0.404 -0.377 0.552 RESID 132 (F): 0.153 -0.403 3.384 1.454 -0.981 0.553 RESID 133 (D): 1.789 0.033 ----- -1.063 0.553 -0.467 RESID 134 (P): ----- -0.420 -0.099 -1.244 0.506 ----- RESID 135 (I): 2.096 -0.128 -1.478 1.767 -1.635 0.359 RESID 136 (S): -0.001 -0.085 4.354 -0.598 0.056 -1.126 RESID 137 (R): 1.072 -0.534 5.805 0.756 -1.042 -0.004 RESID 138 (N): 1.424 0.062 7.221 -0.828 1.043 -0.081 RESID 139 (C): 1.771 -0.058 3.506 -1.756 14.041 0.023 RESID 140 (V): 0.347 0.141 3.479 -0.531 0.957 0.208 RESID 141 (L): -0.708 -0.142 0.675 1.405 1.303 -0.168 RESID 142 (D): -4.973 0.098 4.182 -1.620 0.297 0.125 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 60 Average Difference: 0.645 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 74 Average Difference: -0.033 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 4.384 ppm Count: 60 Average Difference: -3.572 +/- 2.564 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 67 Average Difference: 0.248 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 3.813 ppm Count: 60 Average Difference: -1.112 +/- 3.678 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 60 Average Difference: -0.078 +/- 0.467 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.560 -0.039 RESID 76 (P): C 176.427 176.427 177.432 -1.005 RESID 76 (P): CA 63.057 63.057 62.591 0.466 RESID 76 (P): CB 32.361 32.361 32.342 0.020 RESID 77 (L): N 122.647 122.647 121.404 1.243 RESID 77 (L): HA 4.429 4.429 4.326 0.103 RESID 77 (L): C 175.532 175.532 177.561 -2.029 RESID 77 (L): CA 55.650 55.650 55.092 0.558 RESID 77 (L): CB 42.341 42.341 42.462 -0.122 RESID 77 (L): H 8.571 8.571 8.688 -0.117 RESID 78 (G): N 110.072 110.072 104.203 5.869 RESID 78 (G): C 179.395 179.395 174.823 4.572 RESID 78 (G): CA 45.270 45.270 45.794 -0.524 RESID 78 (G): H 8.483 8.483 8.525 -0.042 RESID 79 (S): N 115.122 115.122 114.663 0.459 RESID 79 (S): HA 4.549 4.549 3.948 0.601 RESID 79 (S): C 179.859 179.859 173.299 6.560 RESID 79 (S): CA 58.151 58.151 59.413 -1.262 RESID 79 (S): CB 64.330 64.330 63.306 1.024 RESID 79 (S): H 8.151 8.151 8.097 0.054 RESID 80 (D): N 122.779 122.779 119.209 3.570 RESID 80 (D): HA 4.753 4.753 5.121 -0.368 RESID 80 (D): C 178.137 178.137 174.757 3.380 RESID 80 (D): CA 54.028 54.028 52.863 1.165 RESID 80 (D): CB 41.202 41.202 43.265 -2.063 RESID 80 (D): H 8.294 8.294 7.559 0.735 RESID 81 (L): N 125.106 125.106 124.067 1.039 RESID 81 (L): HA 4.483 4.483 4.766 -0.283 RESID 81 (L): C 178.326 178.326 174.834 3.492 RESID 81 (L): CA 54.110 54.110 53.669 0.442 RESID 81 (L): CB 42.090 42.090 45.339 -3.249 RESID 81 (L): H 8.532 8.532 8.925 -0.393 RESID 82 (I): N 120.036 120.036 124.833 -4.797 RESID 82 (I): HA 4.820 4.820 4.755 0.065 RESID 82 (I): C 177.782 177.782 175.913 1.869 RESID 82 (I): CA 59.174 59.174 60.331 -1.157 RESID 82 (I): CB 40.919 40.919 39.477 1.442 RESID 82 (I): H 7.848 7.848 8.366 -0.518 RESID 83 (V): N 119.733 119.733 121.016 -1.283 RESID 83 (V): HA 4.430 4.430 4.625 -0.195 RESID 83 (V): C 179.809 179.809 174.010 5.799 RESID 83 (V): CA 59.453 59.453 59.522 -0.069 RESID 83 (V): CB 35.153 35.153 35.863 -0.710 RESID 83 (V): H 8.511 8.511 8.796 -0.285 RESID 84 (H): N 122.907 122.907 120.321 2.586 RESID 84 (H): HA 5.560 5.560 5.386 0.174 RESID 84 (H): C 178.593 178.593 174.809 3.784 RESID 84 (H): CA 54.577 54.577 55.401 -0.824 RESID 84 (H): CB 30.967 30.967 29.854 1.113 RESID 84 (H): H 8.908 8.908 8.648 0.260 RESID 85 (E): N 124.766 124.766 125.141 -0.375 RESID 85 (E): HA 4.766 4.766 4.321 0.445 RESID 85 (E): C 176.641 176.641 177.163 -0.522 RESID 85 (E): CA 56.372 56.372 55.174 1.198 RESID 85 (E): CB 32.921 32.921 29.220 3.701 RESID 85 (E): H 8.979 8.979 9.114 -0.135 RESID 86 (G): N 119.987 119.987 115.103 4.884 RESID 86 (G): C 178.249 178.249 174.717 3.532 RESID 86 (G): CA 47.276 47.276 45.374 1.902 RESID 86 (G): H 9.540 9.540 8.405 1.135 RESID 87 (G): N 108.242 108.242 104.350 3.892 RESID 87 (G): C 179.578 179.578 174.424 5.154 RESID 87 (G): CA 44.941 44.941 44.867 0.074 RESID 87 (G): H 8.920 8.920 7.996 0.924 RESID 88 (K): N 121.010 121.010 123.978 -2.968 RESID 88 (K): HA 4.618 4.618 4.658 -0.040 RESID 88 (K): C 178.241 178.241 175.945 2.296 RESID 88 (K): CA 54.917 54.917 54.859 0.058 RESID 88 (K): CB 35.152 35.152 33.194 1.958 RESID 88 (K): H 7.858 7.858 7.790 0.068 RESID 89 (T): N 117.172 117.172 116.422 0.750 RESID 89 (T): HA 4.691 4.691 4.973 -0.282 RESID 89 (T): C 180.192 180.192 174.302 5.890 RESID 89 (T): CA 61.646 61.646 61.908 -0.262 RESID 89 (T): CB 70.339 70.339 69.135 1.204 RESID 89 (T): H 8.230 8.230 8.400 -0.170 RESID 90 (Y): N 123.521 123.521 125.828 -2.307 RESID 90 (Y): HA 4.679 4.679 4.774 -0.095 RESID 90 (Y): C 179.282 179.282 174.823 4.459 RESID 90 (Y): CA 56.407 56.407 56.393 0.014 RESID 90 (Y): CB 40.972 40.972 42.477 -1.505 RESID 90 (Y): H 8.927 8.927 8.929 -0.002 RESID 91 (H): N 120.999 120.999 120.589 0.410 RESID 91 (H): HA 5.086 5.086 4.793 0.293 RESID 91 (H): C 178.719 178.719 174.835 3.884 RESID 91 (H): CA 54.983 54.983 55.442 -0.459 RESID 91 (H): CB 29.492 29.492 31.747 -2.255 RESID 91 (H): H 8.987 8.987 8.637 0.350 RESID 92 (V): N 120.849 120.849 124.431 -3.582 RESID 92 (V): HA 4.400 4.400 4.240 0.160 RESID 92 (V): C 180.110 180.110 173.883 6.227 RESID 92 (V): CA 60.160 60.160 61.572 -1.412 RESID 92 (V): CB 34.543 34.543 33.458 1.085 RESID 92 (V): H 8.677 8.677 8.873 -0.196 RESID 93 (V): N 121.626 121.626 126.515 -4.889 RESID 93 (V): HA 4.181 4.181 4.515 -0.334 RESID 93 (V): C 178.555 178.555 175.339 3.216 RESID 93 (V): CA 60.547 60.547 60.020 0.527 RESID 93 (V): CB 34.275 34.275 34.255 0.020 RESID 93 (V): H 7.997 7.997 8.316 -0.319 RESID 94 (C): N 123.035 123.035 125.551 -2.516 RESID 94 (C): HA 4.393 4.393 4.498 -0.105 RESID 94 (C): CA 53.491 53.491 58.193 -4.702 RESID 94 (C): CB 41.492 41.492 26.677 14.815 RESID 94 (C): H 7.890 7.890 8.440 -0.550 RESID 95 (H): HA 4.433 4.433 4.482 -0.049 RESID 95 (H): C 179.991 179.991 174.418 5.573 RESID 95 (H): CA 55.411 55.411 56.397 -0.986 RESID 95 (H): CB 31.275 31.275 30.821 0.454 RESID 96 (E): N 117.019 117.019 118.553 -1.534 RESID 96 (E): HA 4.841 4.841 4.686 0.155 RESID 96 (E): C 178.360 178.360 175.760 2.600 RESID 96 (E): CA 54.440 54.440 54.879 -0.439 RESID 96 (E): CB 32.505 32.505 31.642 0.863 RESID 96 (E): H 7.623 7.623 7.986 -0.363 RESID 97 (E): N 121.779 121.779 123.266 -1.487 RESID 97 (E): HA 4.443 4.443 4.382 0.061 RESID 97 (E): C 176.658 176.658 176.514 0.144 RESID 97 (E): CA 57.932 57.932 57.039 0.893 RESID 97 (E): CB 30.651 30.651 29.455 1.196 RESID 97 (E): H 9.280 9.280 8.841 0.439 RESID 98 (G): N 109.900 109.900 112.139 -2.239 RESID 98 (G): CA 44.276 44.276 44.671 -0.395 RESID 98 (G): H 8.745 8.745 8.376 0.369 RESID 99 (P): HA 5.669 5.669 5.474 0.195 RESID 99 (P): C 176.795 176.795 175.940 0.855 RESID 99 (P): CA 62.571 62.571 62.648 -0.077 RESID 99 (P): CB 33.687 33.687 32.773 0.914 RESID 100 (I): N 118.686 118.686 117.556 1.130 RESID 100 (I): HA 4.907 4.907 5.129 -0.222 RESID 100 (I): CA 59.206 59.206 57.117 2.089 RESID 100 (I): CB 40.104 40.104 39.170 0.934 RESID 100 (I): H 9.748 9.748 8.898 0.850 RESID 101 (P): HA 4.131 4.131 4.625 -0.494 RESID 101 (P): C 177.525 177.525 176.396 1.129 RESID 101 (P): CA 63.083 63.083 63.081 0.002 RESID 101 (P): CB 31.670 31.670 32.911 -1.241 RESID 102 (H): N 123.222 123.222 119.858 3.364 RESID 102 (H): HA 4.588 4.588 4.715 -0.127 RESID 102 (H): CA 52.564 52.564 54.124 -1.560 RESID 102 (H): CB 31.870 31.870 32.526 -0.656 RESID 102 (H): H 8.717 8.717 8.681 0.036 RESID 103 (P): HA 4.281 4.281 4.289 -0.008 RESID 103 (P): CA 63.475 63.475 64.327 -0.852 RESID 103 (P): CB 31.986 31.986 32.132 -0.146 RESID 104 (G): N 106.530 106.530 107.896 -1.366 RESID 104 (G): C 180.058 180.058 173.871 6.187 RESID 104 (G): CA 44.711 44.711 45.233 -0.523 RESID 104 (G): H 9.682 9.682 7.544 2.138 RESID 105 (N): N 118.099 118.099 117.404 0.695 RESID 105 (N): HA 4.676 4.676 4.903 -0.227 RESID 105 (N): C 178.082 178.082 176.176 1.906 RESID 105 (N): CA 53.234 53.234 51.987 1.247 RESID 105 (N): CB 39.173 39.173 40.538 -1.365 RESID 105 (N): H 6.870 6.870 8.103 -1.233 RESID 106 (V): N 123.752 123.752 117.464 6.288 RESID 106 (V): HA 4.579 4.579 3.838 0.741 RESID 106 (V): C 178.463 178.463 176.293 2.170 RESID 106 (V): CA 63.313 63.313 64.408 -1.095 RESID 106 (V): CB 31.612 31.612 31.469 0.143 RESID 106 (V): H 8.774 8.774 8.741 0.033 RESID 107 (H): N 116.712 116.712 118.414 -1.702 RESID 107 (H): HA 4.590 4.590 4.867 -0.277 RESID 107 (H): C 180.421 180.421 175.450 4.971 RESID 107 (H): CA 56.649 56.649 58.001 -1.352 RESID 107 (H): CB 27.754 27.754 29.506 -1.752 RESID 107 (H): H 9.171 9.171 7.748 1.423 RESID 108 (K): N 119.379 119.379 117.331 2.048 RESID 108 (K): HA 5.118 5.118 4.991 0.127 RESID 108 (K): C 181.487 181.487 174.666 6.821 RESID 108 (K): CA 54.558 54.558 55.173 -0.615 RESID 108 (K): CB 39.349 39.349 36.717 2.632 RESID 108 (K): H 7.627 7.627 7.720 -0.093 RESID 109 (Y): N 114.203 114.203 117.275 -3.072 RESID 109 (Y): HA 4.577 4.577 4.901 -0.324 RESID 109 (Y): C 181.588 181.588 172.857 8.731 RESID 109 (Y): CA 56.367 56.367 55.784 0.583 RESID 109 (Y): CB 37.795 37.795 40.980 -3.185 RESID 109 (Y): H 9.006 9.006 9.201 -0.195 RESID 110 (I): N 119.840 119.840 117.863 1.977 RESID 110 (I): HA 4.685 4.685 4.602 0.083 RESID 110 (I): C 178.917 178.917 174.863 4.054 RESID 110 (I): CA 59.240 59.240 59.400 -0.160 RESID 110 (I): CB 41.230 41.230 41.727 -0.497 RESID 110 (I): H 8.764 8.764 9.052 -0.288 RESID 111 (I): N 124.346 124.346 126.514 -2.168 RESID 111 (I): HA 4.332 4.332 4.439 -0.107 RESID 111 (I): C 175.896 175.896 174.792 1.104 RESID 111 (I): CA 60.701 60.701 60.266 0.435 RESID 111 (I): CB 39.513 39.513 38.227 1.286 RESID 111 (I): H 9.032 9.032 8.648 0.384 RESID 112 (C): N 128.772 128.772 128.688 0.084 RESID 112 (C): HA 5.081 5.081 5.208 -0.127 RESID 112 (C): C 178.268 178.268 174.561 3.707 RESID 112 (C): CA 57.242 57.242 57.955 -0.713 RESID 112 (C): CB 43.955 43.955 28.057 15.898 RESID 112 (C): H 8.517 8.517 8.362 0.155 RESID 113 (S): N 120.988 120.988 120.387 0.601 RESID 113 (S): HA 4.996 4.996 4.819 0.177 RESID 113 (S): C 182.750 182.750 172.507 10.243 RESID 113 (S): CA 57.517 57.517 57.249 0.268 RESID 113 (S): CB 65.528 65.528 65.859 -0.331 RESID 113 (S): H 9.361 9.361 9.460 -0.099 RESID 114 (K): N 123.657 123.657 126.755 -3.098 RESID 114 (K): HA 4.604 4.604 4.023 0.581 RESID 114 (K): C 176.524 176.524 176.301 0.223 RESID 114 (K): CA 54.862 54.862 55.265 -0.403 RESID 114 (K): CB 34.383 34.383 32.676 1.707 RESID 114 (K): H 8.899 8.899 8.654 0.245 RESID 115 (S): N 119.515 119.515 125.149 -5.634 RESID 115 (S): HA 4.589 4.589 4.657 -0.068 RESID 115 (S): C 178.064 178.064 174.559 3.505 RESID 115 (S): CA 56.468 56.468 56.812 -0.344 RESID 115 (S): CB 63.236 63.236 61.891 1.345 RESID 115 (S): H 8.560 8.560 8.983 -0.423 RESID 116 (G): N 118.606 118.606 115.365 3.241 RESID 116 (G): C 178.577 178.577 174.536 4.041 RESID 116 (G): CA 46.947 46.947 46.406 0.541 RESID 116 (G): H 9.067 9.067 7.995 1.072 RESID 117 (S): N 121.443 121.443 119.349 2.094 RESID 117 (S): HA 4.310 4.310 4.576 -0.266 RESID 117 (S): C 180.107 180.107 174.196 5.911 RESID 117 (S): CA 58.416 58.416 58.040 0.376 RESID 117 (S): CB 63.758 63.758 64.196 -0.438 RESID 117 (S): H 8.908 8.908 8.312 0.596 RESID 118 (L): N 123.028 123.028 124.813 -1.785 RESID 118 (L): HA 4.586 4.586 4.595 -0.009 RESID 118 (L): C 177.894 177.894 174.825 3.069 RESID 118 (L): CA 54.117 54.117 54.282 -0.165 RESID 118 (L): CB 44.230 44.230 44.334 -0.104 RESID 118 (L): H 7.763 7.763 7.473 0.290 RESID 119 (W): N 120.523 120.523 123.957 -3.434 RESID 119 (W): HA 5.218 5.218 5.167 0.051 RESID 119 (W): C 177.735 177.735 176.177 1.558 RESID 119 (W): CA 56.441 56.441 56.457 -0.016 RESID 119 (W): CB 32.181 32.181 30.642 1.539 RESID 119 (W): H 8.102 8.102 8.712 -0.610 RESID 120 (Y): N 119.365 119.365 122.774 -3.409 RESID 120 (Y): HA 4.855 4.855 4.802 0.053 RESID 120 (Y): C 179.683 179.683 174.552 5.131 RESID 120 (Y): CA 56.427 56.427 57.630 -1.203 RESID 120 (Y): CB 40.788 40.788 40.306 0.482 RESID 120 (Y): H 9.495 9.495 9.478 0.017 RESID 121 (I): N 111.471 111.471 118.926 -7.455 RESID 121 (I): HA 5.695 5.695 5.635 0.060 RESID 121 (I): C 177.137 177.137 175.566 1.571 RESID 121 (I): CA 58.266 58.266 58.157 0.109 RESID 121 (I): CB 43.191 43.191 42.099 1.092 RESID 121 (I): H 8.338 8.338 8.470 -0.132 RESID 122 (T): N 116.120 116.120 118.151 -2.031 RESID 122 (T): HA 4.493 4.493 4.504 -0.011 RESID 122 (T): C 180.251 180.251 172.435 7.816 RESID 122 (T): CA 61.437 61.437 62.007 -0.570 RESID 122 (T): CB 71.892 71.892 71.046 0.846 RESID 122 (T): H 7.796 7.796 8.490 -0.694 RESID 123 (V): N 128.072 128.072 127.334 0.738 RESID 123 (V): HA 4.272 4.272 4.413 -0.141 RESID 123 (V): C 178.576 178.576 174.647 3.929 RESID 123 (V): CA 62.958 62.958 61.393 1.565 RESID 123 (V): CB 32.032 32.032 32.784 -0.752 RESID 123 (V): H 9.009 9.009 8.561 0.448 RESID 124 (M): N 127.234 127.234 128.944 -1.710 RESID 124 (M): HA 5.053 5.053 4.870 0.183 RESID 124 (M): CA 50.145 50.145 51.358 -1.213 RESID 124 (M): CB 33.625 33.625 34.209 -0.584 RESID 124 (M): H 8.799 8.799 8.466 0.333 RESID 125 (P): HA 4.891 4.891 4.774 0.117 RESID 125 (P): C 174.594 174.594 176.210 -1.616 RESID 125 (P): CA 61.564 61.564 62.005 -0.441 RESID 125 (P): CB 31.310 31.310 32.643 -1.333 RESID 126 (C): N 119.444 119.444 121.861 -2.417 RESID 126 (C): HA 5.131 5.131 4.561 0.570 RESID 126 (C): C 177.425 177.425 175.762 1.663 RESID 126 (C): CA 53.556 53.556 58.916 -5.360 RESID 126 (C): CB 38.277 38.277 28.363 9.914 RESID 126 (C): H 8.355 8.355 8.833 -0.478 RESID 127 (S): N 117.888 117.888 116.478 1.410 RESID 127 (S): HA 4.382 4.382 4.416 -0.034 RESID 127 (S): C 178.499 178.499 174.631 3.868 RESID 127 (S): CA 59.179 59.179 58.588 0.591 RESID 127 (S): CB 63.503 63.503 63.767 -0.265 RESID 127 (S): H 8.255 8.255 8.574 -0.319 RESID 128 (I): N 125.176 125.176 123.004 2.172 RESID 128 (I): HA 3.988 3.988 3.891 0.097 RESID 128 (I): C 176.825 176.825 177.216 -0.391 RESID 128 (I): CA 63.307 63.307 63.167 0.140 RESID 128 (I): CB 37.625 37.625 37.387 0.238 RESID 128 (I): H 8.727 8.727 8.570 0.157 RESID 129 (G): N 114.581 114.581 115.297 -0.716 RESID 129 (G): C 178.928 178.928 174.358 4.570 RESID 129 (G): CA 44.884 44.884 45.067 -0.183 RESID 129 (G): H 8.888 8.888 8.491 0.397 RESID 130 (T): N 110.279 110.279 112.621 -2.342 RESID 130 (T): HA 5.294 5.294 5.398 -0.104 RESID 130 (T): C 180.377 180.377 173.033 7.344 RESID 130 (T): CA 60.262 60.262 60.222 0.040 RESID 130 (T): CB 72.701 72.701 72.355 0.346 RESID 130 (T): H 8.132 8.132 8.034 0.098 RESID 131 (K): N 117.394 117.394 118.153 -0.759 RESID 131 (K): HA 4.829 4.829 5.105 -0.276 RESID 131 (K): C 179.939 179.939 174.573 5.366 RESID 131 (K): CA 54.053 54.053 54.512 -0.459 RESID 131 (K): CB 35.945 35.945 36.162 -0.217 RESID 131 (K): H 9.579 9.579 9.072 0.507 RESID 132 (F): N 123.518 123.518 123.711 -0.193 RESID 132 (F): HA 4.393 4.393 4.852 -0.459 RESID 132 (F): C 178.908 178.908 175.030 3.878 RESID 132 (F): CA 59.926 59.926 58.675 1.252 RESID 132 (F): CB 39.295 39.295 40.657 -1.362 RESID 132 (F): H 9.347 9.347 8.996 0.351 RESID 133 (D): N 130.494 130.494 127.079 3.415 RESID 133 (D): HA 4.976 4.976 5.009 -0.033 RESID 133 (D): CA 49.851 49.851 50.491 -0.640 RESID 133 (D): CB 43.416 43.416 43.386 0.030 RESID 133 (D): H 8.091 8.091 8.268 -0.177 RESID 134 (P): HA 4.077 4.077 4.517 -0.440 RESID 134 (P): C 176.646 176.646 177.619 -0.973 RESID 134 (P): CA 63.636 63.636 65.075 -1.439 RESID 134 (P): CB 32.800 32.800 32.588 0.212 RESID 135 (I): N 118.026 118.026 117.877 0.149 RESID 135 (I): HA 3.900 3.900 4.018 -0.118 RESID 135 (I): C 175.842 175.842 177.975 -2.133 RESID 135 (I): CA 63.390 63.390 62.302 1.088 RESID 135 (I): CB 35.916 35.916 37.288 -1.372 RESID 135 (I): H 7.844 7.844 7.563 0.281 RESID 136 (S): N 113.845 113.845 115.818 -1.973 RESID 136 (S): HA 4.144 4.144 4.264 -0.120 RESID 136 (S): C 178.752 178.752 174.737 4.015 RESID 136 (S): CA 59.461 59.461 59.385 0.076 RESID 136 (S): CB 63.840 63.840 64.600 -0.760 RESID 136 (S): H 7.779 7.779 8.959 -1.180 RESID 137 (R): N 116.720 116.720 118.800 -2.080 RESID 137 (R): HA 3.231 3.231 3.755 -0.524 RESID 137 (R): C 180.002 180.002 174.060 5.942 RESID 137 (R): CA 57.110 57.110 56.456 0.654 RESID 137 (R): CB 26.203 26.203 27.731 -1.528 RESID 137 (R): H 7.935 7.935 7.913 0.022 RESID 138 (N): N 113.845 113.845 112.866 0.979 RESID 138 (N): HA 4.701 4.701 4.588 0.113 RESID 138 (N): C 179.580 179.580 172.380 7.200 RESID 138 (N): CA 50.812 50.812 51.559 -0.747 RESID 138 (N): CB 41.745 41.745 41.244 0.501 RESID 138 (N): H 6.857 6.857 6.912 -0.055 RESID 139 (C): N 120.168 120.168 120.032 0.136 RESID 139 (C): HA 5.220 5.220 5.208 0.012 RESID 139 (C): C 178.616 178.616 175.369 3.247 RESID 139 (C): CA 56.188 56.188 57.986 -1.798 RESID 139 (C): CB 40.808 40.808 27.205 13.603 RESID 139 (C): H 8.519 8.519 8.487 0.032 RESID 140 (V): N 119.928 119.928 119.843 0.085 RESID 140 (V): HA 4.667 4.667 4.595 0.072 RESID 140 (V): C 178.299 178.299 175.062 3.237 RESID 140 (V): CA 59.138 59.138 59.482 -0.344 RESID 140 (V): CB 35.402 35.402 33.961 1.441 RESID 140 (V): H 9.531 9.531 9.228 0.303 RESID 141 (L): N 121.749 121.749 122.020 -0.271 RESID 141 (L): HA 4.009 4.009 4.202 -0.193 RESID 141 (L): C 176.847 176.847 176.536 0.311 RESID 141 (L): CA 56.842 56.842 55.634 1.208 RESID 141 (L): CB 42.202 42.202 39.969 2.233 RESID 141 (L): H 8.363 8.363 8.549 -0.186 RESID 142 (D): N 123.416 123.416 127.677 -4.261 RESID 142 (D): HA 4.627 4.627 4.700 -0.073 RESID 142 (D): C 179.175 179.175 174.602 4.573 RESID 142 (D): CA 53.044 53.044 54.277 -1.233 RESID 142 (D): CB 40.741 40.741 41.718 -0.977 RESID 142 (D): H 8.271 8.271 8.384 -0.113 N HA C CA CB H RESID 77 (L): 1.243 0.103 -2.029 0.558 -0.122 -0.117 RESID 78 (G): 5.869 ----- 4.572 -0.524 ----- -0.042 RESID 79 (S): 0.459 0.601 6.560 -1.262 1.024 0.054 RESID 80 (D): 3.570 -0.368 3.380 1.165 -2.063 0.735 RESID 81 (L): 1.039 -0.283 3.492 0.442 -3.249 -0.393 RESID 82 (I): -4.797 0.065 1.869 -1.157 1.442 -0.518 RESID 83 (V): -1.283 -0.195 5.799 -0.069 -0.710 -0.285 RESID 84 (H): 2.586 0.174 3.784 -0.824 1.113 0.260 RESID 85 (E): -0.375 0.445 -0.522 1.198 3.701 -0.135 RESID 86 (G): 4.884 ----- 3.532 1.902 ----- 1.135 RESID 87 (G): 3.892 ----- 5.154 0.074 ----- 0.924 RESID 88 (K): -2.968 -0.040 2.296 0.058 1.958 0.068 RESID 89 (T): 0.750 -0.282 5.890 -0.262 1.204 -0.170 RESID 90 (Y): -2.307 -0.095 4.459 0.014 -1.505 -0.002 RESID 91 (H): 0.410 0.293 3.884 -0.459 -2.255 0.350 RESID 92 (V): -3.582 0.160 6.227 -1.412 1.085 -0.196 RESID 93 (V): -4.889 -0.334 3.216 0.527 0.020 -0.319 RESID 94 (C): -2.516 -0.105 ----- -4.702 14.815 -0.550 RESID 95 (H): ----- -0.049 5.573 -0.986 0.454 ----- RESID 96 (E): -1.534 0.155 2.600 -0.439 0.863 -0.363 RESID 97 (E): -1.487 0.061 0.144 0.893 1.196 0.439 RESID 98 (G): -2.239 ----- ----- -0.395 ----- 0.369 RESID 99 (P): ----- 0.195 0.855 -0.077 0.914 ----- RESID 100 (I): 1.130 -0.222 ----- 2.089 0.934 0.850 RESID 101 (P): ----- -0.494 1.129 0.002 -1.241 ----- RESID 102 (H): 3.364 -0.127 ----- -1.560 -0.656 0.036 RESID 103 (P): ----- -0.008 ----- -0.852 -0.146 ----- RESID 104 (G): -1.366 ----- 6.187 -0.523 ----- 2.138 RESID 105 (N): 0.695 -0.227 1.906 1.247 -1.365 -1.233 RESID 106 (V): 6.288 0.741 2.170 -1.095 0.143 0.033 RESID 107 (H): -1.702 -0.277 4.971 -1.352 -1.752 1.423 RESID 108 (K): 2.048 0.127 6.821 -0.615 2.632 -0.093 RESID 109 (Y): -3.072 -0.324 8.731 0.583 -3.185 -0.195 RESID 110 (I): 1.977 0.083 4.054 -0.160 -0.497 -0.288 RESID 111 (I): -2.168 -0.107 1.104 0.435 1.286 0.384 RESID 112 (C): 0.084 -0.127 3.707 -0.713 15.898 0.155 RESID 113 (S): 0.601 0.177 10.243 0.268 -0.331 -0.099 RESID 114 (K): -3.098 0.581 0.223 -0.403 1.707 0.245 RESID 115 (S): -5.634 -0.068 3.505 -0.344 1.345 -0.423 RESID 116 (G): 3.241 ----- 4.041 0.541 ----- 1.072 RESID 117 (S): 2.094 -0.266 5.911 0.376 -0.438 0.596 RESID 118 (L): -1.785 -0.009 3.069 -0.165 -0.104 0.290 RESID 119 (W): -3.434 0.051 1.558 -0.016 1.539 -0.610 RESID 120 (Y): -3.409 0.053 5.131 -1.203 0.482 0.017 RESID 121 (I): -7.455 0.060 1.571 0.109 1.092 -0.132 RESID 122 (T): -2.031 -0.011 7.816 -0.570 0.846 -0.694 RESID 123 (V): 0.738 -0.141 3.929 1.565 -0.752 0.448 RESID 124 (M): -1.710 0.183 ----- -1.213 -0.584 0.333 RESID 125 (P): ----- 0.117 -1.616 -0.441 -1.333 ----- RESID 126 (C): -2.417 0.570 1.663 -5.360 9.914 -0.478 RESID 127 (S): 1.410 -0.034 3.868 0.591 -0.265 -0.319 RESID 128 (I): 2.172 0.097 -0.391 0.140 0.238 0.157 RESID 129 (G): -0.716 ----- 4.570 -0.183 ----- 0.397 RESID 130 (T): -2.342 -0.104 7.344 0.040 0.346 0.098 RESID 131 (K): -0.759 -0.276 5.366 -0.459 -0.217 0.507 RESID 132 (F): -0.193 -0.459 3.878 1.252 -1.362 0.351 RESID 133 (D): 3.415 -0.033 ----- -0.640 0.030 -0.177 RESID 134 (P): ----- -0.440 -0.973 -1.439 0.212 ----- RESID 135 (I): 0.149 -0.118 -2.133 1.088 -1.372 0.281 RESID 136 (S): -1.973 -0.120 4.015 0.076 -0.760 -1.180 RESID 137 (R): -2.080 -0.524 5.942 0.654 -1.528 0.022 RESID 138 (N): 0.979 0.113 7.200 -0.747 0.501 -0.055 RESID 139 (C): 0.136 0.012 3.247 -1.798 13.603 0.032 RESID 140 (V): 0.085 0.072 3.237 -0.344 1.441 0.303 RESID 141 (L): -0.271 -0.193 0.311 1.208 2.233 -0.186 RESID 142 (D): -4.261 -0.073 4.573 -1.233 -0.977 -0.113 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 60 Average Difference: 0.409 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 74 Average Difference: -0.056 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 4.375 ppm Count: 60 Average Difference: -3.460 +/- 2.700 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 67 Average Difference: 0.245 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 3.786 ppm Count: 60 Average Difference: -0.958 +/- 3.694 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 60 Average Difference: -0.086 +/- 0.562 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.760 -0.239 RESID 76 (P): C 176.427 176.427 175.666 0.761 RESID 76 (P): CA 63.057 63.057 62.321 0.736 RESID 76 (P): CB 32.361 32.361 33.014 -0.653 RESID 77 (L): N 122.647 122.647 117.019 5.628 RESID 77 (L): HA 4.429 4.429 4.843 -0.414 RESID 77 (L): C 175.532 175.532 177.992 -2.460 RESID 77 (L): CA 55.650 55.650 53.653 1.997 RESID 77 (L): CB 42.341 42.341 40.788 1.553 RESID 77 (L): H 8.571 8.571 8.518 0.053 RESID 78 (G): N 110.072 110.072 111.765 -1.693 RESID 78 (G): C 179.395 179.395 175.222 4.173 RESID 78 (G): CA 45.270 45.270 46.345 -1.075 RESID 78 (G): H 8.483 8.483 8.678 -0.195 RESID 79 (S): N 115.122 115.122 117.842 -2.720 RESID 79 (S): HA 4.549 4.549 4.328 0.221 RESID 79 (S): C 179.859 179.859 173.162 6.697 RESID 79 (S): CA 58.151 58.151 59.604 -1.453 RESID 79 (S): CB 64.330 64.330 63.706 0.625 RESID 79 (S): H 8.151 8.151 8.054 0.097 RESID 80 (D): N 122.779 122.779 119.582 3.197 RESID 80 (D): HA 4.753 4.753 5.050 -0.297 RESID 80 (D): C 178.137 178.137 174.253 3.884 RESID 80 (D): CA 54.028 54.028 53.290 0.738 RESID 80 (D): CB 41.202 41.202 43.255 -2.053 RESID 80 (D): H 8.294 8.294 7.579 0.715 RESID 81 (L): N 125.106 125.106 127.106 -2.000 RESID 81 (L): HA 4.483 4.483 5.001 -0.518 RESID 81 (L): C 178.326 178.326 174.557 3.769 RESID 81 (L): CA 54.110 54.110 53.628 0.482 RESID 81 (L): CB 42.090 42.090 44.855 -2.765 RESID 81 (L): H 8.532 8.532 8.450 0.082 RESID 82 (I): N 120.036 120.036 125.676 -5.640 RESID 82 (I): HA 4.820 4.820 4.794 0.026 RESID 82 (I): C 177.782 177.782 175.902 1.880 RESID 82 (I): CA 59.174 59.174 60.297 -1.123 RESID 82 (I): CB 40.919 40.919 39.248 1.671 RESID 82 (I): H 7.848 7.848 8.357 -0.509 RESID 83 (V): N 119.733 119.733 120.984 -1.251 RESID 83 (V): HA 4.430 4.430 4.747 -0.317 RESID 83 (V): C 179.809 179.809 174.026 5.783 RESID 83 (V): CA 59.453 59.453 59.206 0.247 RESID 83 (V): CB 35.153 35.153 35.672 -0.519 RESID 83 (V): H 8.511 8.511 8.916 -0.405 RESID 84 (H): N 122.907 122.907 120.865 2.042 RESID 84 (H): HA 5.560 5.560 5.305 0.255 RESID 84 (H): C 178.593 178.593 174.985 3.608 RESID 84 (H): CA 54.577 54.577 55.236 -0.659 RESID 84 (H): CB 30.967 30.967 31.053 -0.086 RESID 84 (H): H 8.908 8.908 8.588 0.321 RESID 85 (E): N 124.766 124.766 125.985 -1.219 RESID 85 (E): HA 4.766 4.766 4.602 0.164 RESID 85 (E): C 176.641 176.641 177.278 -0.637 RESID 85 (E): CA 56.372 56.372 54.902 1.470 RESID 85 (E): CB 32.921 32.921 29.318 3.603 RESID 85 (E): H 8.979 8.979 9.118 -0.139 RESID 86 (G): N 119.987 119.987 114.120 5.867 RESID 86 (G): C 178.249 178.249 174.516 3.733 RESID 86 (G): CA 47.276 47.276 46.464 0.812 RESID 86 (G): H 9.540 9.540 8.877 0.663 RESID 87 (G): N 108.242 108.242 106.017 2.225 RESID 87 (G): C 179.578 179.578 174.266 5.312 RESID 87 (G): CA 44.941 44.941 44.899 0.042 RESID 87 (G): H 8.920 8.920 8.319 0.601 RESID 88 (K): N 121.010 121.010 123.376 -2.366 RESID 88 (K): HA 4.618 4.618 4.534 0.084 RESID 88 (K): C 178.241 178.241 175.752 2.489 RESID 88 (K): CA 54.917 54.917 54.166 0.751 RESID 88 (K): CB 35.152 35.152 32.961 2.191 RESID 88 (K): H 7.858 7.858 7.755 0.103 RESID 89 (T): N 117.172 117.172 119.382 -2.210 RESID 89 (T): HA 4.691 4.691 4.860 -0.169 RESID 89 (T): C 180.192 180.192 173.869 6.323 RESID 89 (T): CA 61.646 61.646 61.571 0.075 RESID 89 (T): CB 70.339 70.339 68.436 1.903 RESID 89 (T): H 8.230 8.230 8.423 -0.193 RESID 90 (Y): N 123.521 123.521 126.386 -2.865 RESID 90 (Y): HA 4.679 4.679 4.703 -0.024 RESID 90 (Y): C 179.282 179.282 174.997 4.285 RESID 90 (Y): CA 56.407 56.407 56.985 -0.578 RESID 90 (Y): CB 40.972 40.972 41.258 -0.286 RESID 90 (Y): H 8.927 8.927 8.612 0.315 RESID 91 (H): N 120.999 120.999 120.777 0.222 RESID 91 (H): HA 5.086 5.086 5.037 0.049 RESID 91 (H): C 178.719 178.719 174.697 4.022 RESID 91 (H): CA 54.983 54.983 55.603 -0.620 RESID 91 (H): CB 29.492 29.492 31.910 -2.418 RESID 91 (H): H 8.987 8.987 8.676 0.311 RESID 92 (V): N 120.849 120.849 124.054 -3.205 RESID 92 (V): HA 4.400 4.400 4.257 0.143 RESID 92 (V): C 180.110 180.110 174.143 5.967 RESID 92 (V): CA 60.160 60.160 61.040 -0.880 RESID 92 (V): CB 34.543 34.543 32.733 1.810 RESID 92 (V): H 8.677 8.677 9.121 -0.444 RESID 93 (V): N 121.626 121.626 127.138 -5.512 RESID 93 (V): HA 4.181 4.181 4.428 -0.247 RESID 93 (V): C 178.555 178.555 175.639 2.916 RESID 93 (V): CA 60.547 60.547 61.328 -0.781 RESID 93 (V): CB 34.275 34.275 34.475 -0.200 RESID 93 (V): H 7.997 7.997 8.306 -0.309 RESID 94 (C): N 123.035 123.035 127.013 -3.978 RESID 94 (C): HA 4.393 4.393 4.660 -0.268 RESID 94 (C): CA 53.491 53.491 58.901 -5.410 RESID 94 (C): CB 41.492 41.492 26.695 14.797 RESID 94 (C): H 7.890 7.890 8.520 -0.630 RESID 95 (H): HA 4.433 4.433 4.406 0.027 RESID 95 (H): C 179.991 179.991 174.336 5.655 RESID 95 (H): CA 55.411 55.411 56.465 -1.054 RESID 95 (H): CB 31.275 31.275 30.444 0.831 RESID 96 (E): N 117.019 117.019 117.784 -0.765 RESID 96 (E): HA 4.841 4.841 4.455 0.386 RESID 96 (E): C 178.360 178.360 174.833 3.527 RESID 96 (E): CA 54.440 54.440 54.881 -0.441 RESID 96 (E): CB 32.505 32.505 31.910 0.595 RESID 96 (E): H 7.623 7.623 7.813 -0.190 RESID 97 (E): N 121.779 121.779 121.585 0.194 RESID 97 (E): HA 4.443 4.443 4.532 -0.089 RESID 97 (E): C 176.658 176.658 176.110 0.548 RESID 97 (E): CA 57.932 57.932 56.804 1.128 RESID 97 (E): CB 30.651 30.651 30.484 0.167 RESID 97 (E): H 9.280 9.280 8.780 0.500 RESID 98 (G): N 109.900 109.900 111.750 -1.850 RESID 98 (G): CA 44.276 44.276 44.369 -0.093 RESID 98 (G): H 8.745 8.745 8.582 0.163 RESID 99 (P): HA 5.669 5.669 5.636 0.033 RESID 99 (P): C 176.795 176.795 175.922 0.873 RESID 99 (P): CA 62.571 62.571 62.281 0.290 RESID 99 (P): CB 33.687 33.687 32.839 0.848 RESID 100 (I): N 118.686 118.686 117.330 1.356 RESID 100 (I): HA 4.907 4.907 5.072 -0.165 RESID 100 (I): CA 59.206 59.206 57.557 1.649 RESID 100 (I): CB 40.104 40.104 39.431 0.673 RESID 100 (I): H 9.748 9.748 9.010 0.738 RESID 101 (P): HA 4.131 4.131 4.634 -0.503 RESID 101 (P): C 177.525 177.525 176.406 1.119 RESID 101 (P): CA 63.083 63.083 62.960 0.123 RESID 101 (P): CB 31.670 31.670 32.958 -1.288 RESID 102 (H): N 123.222 123.222 119.394 3.828 RESID 102 (H): HA 4.588 4.588 4.702 -0.114 RESID 102 (H): CA 52.564 52.564 54.344 -1.780 RESID 102 (H): CB 31.870 31.870 32.175 -0.305 RESID 102 (H): H 8.717 8.717 8.659 0.058 RESID 103 (P): HA 4.281 4.281 4.250 0.031 RESID 103 (P): CA 63.475 63.475 64.130 -0.655 RESID 103 (P): CB 31.986 31.986 31.824 0.162 RESID 104 (G): N 106.530 106.530 106.166 0.364 RESID 104 (G): C 180.058 180.058 173.367 6.691 RESID 104 (G): CA 44.711 44.711 44.208 0.503 RESID 104 (G): H 9.682 9.682 7.403 2.279 RESID 105 (N): N 118.099 118.099 117.386 0.713 RESID 105 (N): HA 4.676 4.676 4.809 -0.133 RESID 105 (N): C 178.082 178.082 175.193 2.889 RESID 105 (N): CA 53.234 53.234 52.320 0.914 RESID 105 (N): CB 39.173 39.173 39.119 0.054 RESID 105 (N): H 6.870 6.870 7.537 -0.667 RESID 106 (V): N 123.752 123.752 119.160 4.592 RESID 106 (V): HA 4.579 4.579 3.766 0.813 RESID 106 (V): C 178.463 178.463 176.087 2.376 RESID 106 (V): CA 63.313 63.313 64.766 -1.453 RESID 106 (V): CB 31.612 31.612 31.163 0.449 RESID 106 (V): H 8.774 8.774 8.544 0.230 RESID 107 (H): N 116.712 116.712 117.832 -1.120 RESID 107 (H): HA 4.590 4.590 4.995 -0.405 RESID 107 (H): C 180.421 180.421 175.511 4.910 RESID 107 (H): CA 56.649 56.649 57.070 -0.421 RESID 107 (H): CB 27.754 27.754 28.322 -0.568 RESID 107 (H): H 9.171 9.171 8.379 0.792 RESID 108 (K): N 119.379 119.379 117.362 2.017 RESID 108 (K): HA 5.118 5.118 4.741 0.377 RESID 108 (K): C 181.487 181.487 174.387 7.100 RESID 108 (K): CA 54.558 54.558 55.433 -0.875 RESID 108 (K): CB 39.349 39.349 37.444 1.905 RESID 108 (K): H 7.627 7.627 7.759 -0.132 RESID 109 (Y): N 114.203 114.203 117.212 -3.009 RESID 109 (Y): HA 4.577 4.577 4.912 -0.335 RESID 109 (Y): C 181.588 181.588 172.918 8.670 RESID 109 (Y): CA 56.367 56.367 55.888 0.479 RESID 109 (Y): CB 37.795 37.795 41.118 -3.323 RESID 109 (Y): H 9.006 9.006 9.140 -0.134 RESID 110 (I): N 119.840 119.840 117.678 2.162 RESID 110 (I): HA 4.685 4.685 4.715 -0.030 RESID 110 (I): C 178.917 178.917 174.764 4.153 RESID 110 (I): CA 59.240 59.240 59.503 -0.263 RESID 110 (I): CB 41.230 41.230 42.380 -1.150 RESID 110 (I): H 8.764 8.764 9.038 -0.274 RESID 111 (I): N 124.346 124.346 125.325 -0.979 RESID 111 (I): HA 4.332 4.332 4.418 -0.086 RESID 111 (I): C 175.896 175.896 174.473 1.423 RESID 111 (I): CA 60.701 60.701 60.075 0.625 RESID 111 (I): CB 39.513 39.513 38.771 0.742 RESID 111 (I): H 9.032 9.032 8.618 0.414 RESID 112 (C): N 128.772 128.772 127.799 0.973 RESID 112 (C): HA 5.081 5.081 5.051 0.030 RESID 112 (C): C 178.268 178.268 174.256 4.012 RESID 112 (C): CA 57.242 57.242 58.123 -0.881 RESID 112 (C): CB 43.955 43.955 27.828 16.127 RESID 112 (C): H 8.517 8.517 8.663 -0.146 RESID 113 (S): N 120.988 120.988 119.453 1.535 RESID 113 (S): HA 4.996 4.996 4.954 0.042 RESID 113 (S): C 182.750 182.750 172.346 10.404 RESID 113 (S): CA 57.517 57.517 57.396 0.121 RESID 113 (S): CB 65.528 65.528 65.680 -0.152 RESID 113 (S): H 9.361 9.361 9.285 0.076 RESID 114 (K): N 123.657 123.657 127.930 -4.273 RESID 114 (K): HA 4.604 4.604 4.116 0.488 RESID 114 (K): C 176.524 176.524 175.771 0.753 RESID 114 (K): CA 54.862 54.862 54.902 -0.040 RESID 114 (K): CB 34.383 34.383 33.176 1.207 RESID 114 (K): H 8.899 8.899 9.072 -0.173 RESID 115 (S): N 119.515 119.515 124.351 -4.836 RESID 115 (S): HA 4.589 4.589 4.528 0.061 RESID 115 (S): C 178.064 178.064 174.956 3.108 RESID 115 (S): CA 56.468 56.468 57.887 -1.419 RESID 115 (S): CB 63.236 63.236 62.773 0.463 RESID 115 (S): H 8.560 8.560 8.875 -0.315 RESID 116 (G): N 118.606 118.606 117.862 0.744 RESID 116 (G): C 178.577 178.577 175.219 3.358 RESID 116 (G): CA 46.947 46.947 46.829 0.118 RESID 116 (G): H 9.067 9.067 8.387 0.680 RESID 117 (S): N 121.443 121.443 119.554 1.889 RESID 117 (S): HA 4.310 4.310 4.818 -0.508 RESID 117 (S): C 180.107 180.107 173.572 6.535 RESID 117 (S): CA 58.416 58.416 57.870 0.546 RESID 117 (S): CB 63.758 63.758 63.989 -0.230 RESID 117 (S): H 8.908 8.908 8.253 0.655 RESID 118 (L): N 123.028 123.028 122.522 0.506 RESID 118 (L): HA 4.586 4.586 4.757 -0.171 RESID 118 (L): C 177.894 177.894 173.938 3.956 RESID 118 (L): CA 54.117 54.117 54.433 -0.316 RESID 118 (L): CB 44.230 44.230 45.481 -1.251 RESID 118 (L): H 7.763 7.763 7.653 0.110 RESID 119 (W): N 120.523 120.523 124.124 -3.601 RESID 119 (W): HA 5.218 5.218 5.125 0.093 RESID 119 (W): C 177.735 177.735 175.997 1.738 RESID 119 (W): CA 56.441 56.441 56.898 -0.457 RESID 119 (W): CB 32.181 32.181 30.550 1.631 RESID 119 (W): H 8.102 8.102 8.316 -0.214 RESID 120 (Y): N 119.365 119.365 123.769 -4.404 RESID 120 (Y): HA 4.855 4.855 4.827 0.028 RESID 120 (Y): C 179.683 179.683 174.544 5.139 RESID 120 (Y): CA 56.427 56.427 57.428 -1.001 RESID 120 (Y): CB 40.788 40.788 41.064 -0.276 RESID 120 (Y): H 9.495 9.495 9.458 0.037 RESID 121 (I): N 111.471 111.471 119.201 -7.730 RESID 121 (I): HA 5.695 5.695 5.644 0.051 RESID 121 (I): C 177.137 177.137 175.178 1.959 RESID 121 (I): CA 58.266 58.266 58.961 -0.695 RESID 121 (I): CB 43.191 43.191 41.842 1.349 RESID 121 (I): H 8.338 8.338 8.475 -0.137 RESID 122 (T): N 116.120 116.120 121.295 -5.175 RESID 122 (T): HA 4.493 4.493 4.666 -0.173 RESID 122 (T): C 180.251 180.251 172.807 7.444 RESID 122 (T): CA 61.437 61.437 61.551 -0.114 RESID 122 (T): CB 71.892 71.892 71.368 0.524 RESID 122 (T): H 7.796 7.796 8.337 -0.541 RESID 123 (V): N 128.072 128.072 128.111 -0.039 RESID 123 (V): HA 4.272 4.272 4.422 -0.150 RESID 123 (V): C 178.576 178.576 174.942 3.634 RESID 123 (V): CA 62.958 62.958 61.217 1.741 RESID 123 (V): CB 32.032 32.032 32.492 -0.460 RESID 123 (V): H 9.009 9.009 8.606 0.403 RESID 124 (M): N 127.234 127.234 128.355 -1.121 RESID 124 (M): HA 5.053 5.053 4.901 0.152 RESID 124 (M): CA 50.145 50.145 51.078 -0.933 RESID 124 (M): CB 33.625 33.625 33.474 0.151 RESID 124 (M): H 8.799 8.799 8.336 0.463 RESID 125 (P): HA 4.891 4.891 4.639 0.252 RESID 125 (P): C 174.594 174.594 176.098 -1.504 RESID 125 (P): CA 61.564 61.564 62.090 -0.526 RESID 125 (P): CB 31.310 31.310 32.650 -1.340 RESID 126 (C): N 119.444 119.444 120.703 -1.259 RESID 126 (C): HA 5.131 5.131 4.709 0.422 RESID 126 (C): C 177.425 177.425 175.607 1.818 RESID 126 (C): CA 53.556 53.556 58.628 -5.072 RESID 126 (C): CB 38.277 38.277 28.358 9.919 RESID 126 (C): H 8.355 8.355 8.580 -0.225 RESID 127 (S): N 117.888 117.888 116.710 1.178 RESID 127 (S): HA 4.382 4.382 4.416 -0.034 RESID 127 (S): C 178.499 178.499 174.609 3.890 RESID 127 (S): CA 59.179 59.179 58.654 0.525 RESID 127 (S): CB 63.503 63.503 63.773 -0.270 RESID 127 (S): H 8.255 8.255 8.545 -0.290 RESID 128 (I): N 125.176 125.176 122.957 2.219 RESID 128 (I): HA 3.988 3.988 3.902 0.086 RESID 128 (I): C 176.825 176.825 177.366 -0.541 RESID 128 (I): CA 63.307 63.307 63.106 0.201 RESID 128 (I): CB 37.625 37.625 37.447 0.178 RESID 128 (I): H 8.727 8.727 8.531 0.196 RESID 129 (G): N 114.581 114.581 114.977 -0.396 RESID 129 (G): C 178.928 178.928 174.356 4.572 RESID 129 (G): CA 44.884 44.884 45.156 -0.272 RESID 129 (G): H 8.888 8.888 8.479 0.409 RESID 130 (T): N 110.279 110.279 112.499 -2.220 RESID 130 (T): HA 5.294 5.294 5.564 -0.270 RESID 130 (T): C 180.377 180.377 173.025 7.352 RESID 130 (T): CA 60.262 60.262 60.020 0.242 RESID 130 (T): CB 72.701 72.701 72.454 0.247 RESID 130 (T): H 8.132 8.132 7.972 0.160 RESID 131 (K): N 117.394 117.394 118.551 -1.157 RESID 131 (K): HA 4.829 4.829 5.036 -0.207 RESID 131 (K): C 179.939 179.939 174.429 5.510 RESID 131 (K): CA 54.053 54.053 54.870 -0.817 RESID 131 (K): CB 35.945 35.945 36.239 -0.294 RESID 131 (K): H 9.579 9.579 9.037 0.542 RESID 132 (F): N 123.518 123.518 123.861 -0.343 RESID 132 (F): HA 4.393 4.393 4.983 -0.590 RESID 132 (F): C 178.908 178.908 174.917 3.991 RESID 132 (F): CA 59.926 59.926 58.503 1.423 RESID 132 (F): CB 39.295 39.295 40.825 -1.530 RESID 132 (F): H 9.347 9.347 8.955 0.392 RESID 133 (D): N 130.494 130.494 127.000 3.494 RESID 133 (D): HA 4.976 4.976 4.974 0.002 RESID 133 (D): CA 49.851 49.851 50.333 -0.482 RESID 133 (D): CB 43.416 43.416 43.202 0.214 RESID 133 (D): H 8.091 8.091 8.276 -0.185 RESID 134 (P): HA 4.077 4.077 4.525 -0.448 RESID 134 (P): C 176.646 176.646 177.178 -0.532 RESID 134 (P): CA 63.636 63.636 64.992 -1.356 RESID 134 (P): CB 32.800 32.800 32.486 0.314 RESID 135 (I): N 118.026 118.026 117.320 0.706 RESID 135 (I): HA 3.900 3.900 4.013 -0.113 RESID 135 (I): C 175.842 175.842 178.150 -2.308 RESID 135 (I): CA 63.390 63.390 62.737 0.653 RESID 135 (I): CB 35.916 35.916 37.137 -1.221 RESID 135 (I): H 7.844 7.844 7.458 0.386 RESID 136 (S): N 113.845 113.845 116.131 -2.286 RESID 136 (S): HA 4.144 4.144 4.224 -0.080 RESID 136 (S): C 178.752 178.752 174.839 3.913 RESID 136 (S): CA 59.461 59.461 59.732 -0.271 RESID 136 (S): CB 63.840 63.840 64.300 -0.460 RESID 136 (S): H 7.779 7.779 9.038 -1.259 RESID 137 (R): N 116.720 116.720 117.606 -0.886 RESID 137 (R): HA 3.231 3.231 3.715 -0.484 RESID 137 (R): C 180.002 180.002 174.003 5.999 RESID 137 (R): CA 57.110 57.110 56.345 0.765 RESID 137 (R): CB 26.203 26.203 27.716 -1.513 RESID 137 (R): H 7.935 7.935 7.906 0.029 RESID 138 (N): N 113.845 113.845 113.668 0.177 RESID 138 (N): HA 4.701 4.701 4.703 -0.002 RESID 138 (N): C 179.580 179.580 172.544 7.036 RESID 138 (N): CA 50.812 50.812 51.748 -0.936 RESID 138 (N): CB 41.745 41.745 40.360 1.385 RESID 138 (N): H 6.857 6.857 7.000 -0.143 RESID 139 (C): N 120.168 120.168 117.943 2.225 RESID 139 (C): HA 5.220 5.220 5.050 0.170 RESID 139 (C): C 178.616 178.616 175.136 3.480 RESID 139 (C): CA 56.188 56.188 58.698 -2.510 RESID 139 (C): CB 40.808 40.808 26.878 13.931 RESID 139 (C): H 8.519 8.519 8.338 0.181 RESID 140 (V): N 119.928 119.928 121.533 -1.605 RESID 140 (V): HA 4.667 4.667 4.497 0.170 RESID 140 (V): C 178.299 178.299 174.943 3.356 RESID 140 (V): CA 59.138 59.138 59.306 -0.168 RESID 140 (V): CB 35.402 35.402 34.218 1.183 RESID 140 (V): H 9.531 9.531 9.062 0.469 RESID 141 (L): N 121.749 121.749 124.496 -2.747 RESID 141 (L): HA 4.009 4.009 4.191 -0.182 RESID 141 (L): C 176.847 176.847 176.330 0.517 RESID 141 (L): CA 56.842 56.842 55.589 1.254 RESID 141 (L): CB 42.202 42.202 41.480 0.722 RESID 141 (L): H 8.363 8.363 8.547 -0.184 RESID 142 (D): N 123.416 123.416 128.013 -4.597 RESID 142 (D): HA 4.627 4.627 4.647 -0.020 RESID 142 (D): C 179.175 179.175 175.288 3.887 RESID 142 (D): CA 53.044 53.044 53.760 -0.716 RESID 142 (D): CB 40.741 40.741 41.767 -1.026 RESID 142 (D): H 8.271 8.271 8.727 -0.456 N HA C CA CB H RESID 77 (L): 5.628 -0.414 -2.460 1.997 1.553 0.053 RESID 78 (G): -1.693 ----- 4.173 -1.075 ----- -0.195 RESID 79 (S): -2.720 0.221 6.697 -1.453 0.625 0.097 RESID 80 (D): 3.197 -0.297 3.884 0.738 -2.053 0.715 RESID 81 (L): -2.000 -0.518 3.769 0.482 -2.765 0.082 RESID 82 (I): -5.640 0.026 1.880 -1.123 1.671 -0.509 RESID 83 (V): -1.251 -0.317 5.783 0.247 -0.519 -0.405 RESID 84 (H): 2.042 0.255 3.608 -0.659 -0.086 0.321 RESID 85 (E): -1.219 0.164 -0.637 1.470 3.603 -0.139 RESID 86 (G): 5.867 ----- 3.733 0.812 ----- 0.663 RESID 87 (G): 2.225 ----- 5.312 0.042 ----- 0.601 RESID 88 (K): -2.366 0.084 2.489 0.751 2.191 0.103 RESID 89 (T): -2.210 -0.169 6.323 0.075 1.903 -0.193 RESID 90 (Y): -2.865 -0.024 4.285 -0.578 -0.286 0.315 RESID 91 (H): 0.222 0.049 4.022 -0.620 -2.418 0.311 RESID 92 (V): -3.205 0.143 5.967 -0.880 1.810 -0.444 RESID 93 (V): -5.512 -0.247 2.916 -0.781 -0.200 -0.309 RESID 94 (C): -3.978 -0.268 ----- -5.410 14.797 -0.630 RESID 95 (H): ----- 0.027 5.655 -1.054 0.831 ----- RESID 96 (E): -0.765 0.386 3.527 -0.441 0.595 -0.190 RESID 97 (E): 0.194 -0.089 0.548 1.128 0.167 0.500 RESID 98 (G): -1.850 ----- ----- -0.093 ----- 0.163 RESID 99 (P): ----- 0.033 0.873 0.290 0.848 ----- RESID 100 (I): 1.356 -0.165 ----- 1.649 0.673 0.738 RESID 101 (P): ----- -0.503 1.119 0.123 -1.288 ----- RESID 102 (H): 3.828 -0.114 ----- -1.780 -0.305 0.058 RESID 103 (P): ----- 0.031 ----- -0.655 0.162 ----- RESID 104 (G): 0.364 ----- 6.691 0.503 ----- 2.279 RESID 105 (N): 0.713 -0.133 2.889 0.914 0.054 -0.667 RESID 106 (V): 4.592 0.813 2.376 -1.453 0.449 0.230 RESID 107 (H): -1.120 -0.405 4.910 -0.421 -0.568 0.792 RESID 108 (K): 2.017 0.377 7.100 -0.875 1.905 -0.132 RESID 109 (Y): -3.009 -0.335 8.670 0.479 -3.323 -0.134 RESID 110 (I): 2.162 -0.030 4.153 -0.263 -1.150 -0.274 RESID 111 (I): -0.979 -0.086 1.423 0.625 0.742 0.414 RESID 112 (C): 0.973 0.030 4.012 -0.881 16.127 -0.146 RESID 113 (S): 1.535 0.042 10.404 0.121 -0.152 0.076 RESID 114 (K): -4.273 0.488 0.753 -0.040 1.207 -0.173 RESID 115 (S): -4.836 0.061 3.108 -1.419 0.463 -0.315 RESID 116 (G): 0.744 ----- 3.358 0.118 ----- 0.680 RESID 117 (S): 1.889 -0.508 6.535 0.546 -0.230 0.655 RESID 118 (L): 0.506 -0.171 3.956 -0.316 -1.251 0.110 RESID 119 (W): -3.601 0.093 1.738 -0.457 1.631 -0.214 RESID 120 (Y): -4.404 0.028 5.139 -1.001 -0.276 0.037 RESID 121 (I): -7.730 0.051 1.959 -0.695 1.349 -0.137 RESID 122 (T): -5.175 -0.173 7.444 -0.114 0.524 -0.541 RESID 123 (V): -0.039 -0.150 3.634 1.741 -0.460 0.403 RESID 124 (M): -1.121 0.152 ----- -0.933 0.151 0.463 RESID 125 (P): ----- 0.252 -1.504 -0.526 -1.340 ----- RESID 126 (C): -1.259 0.422 1.818 -5.072 9.919 -0.225 RESID 127 (S): 1.178 -0.034 3.890 0.525 -0.270 -0.290 RESID 128 (I): 2.219 0.086 -0.541 0.201 0.178 0.196 RESID 129 (G): -0.396 ----- 4.572 -0.272 ----- 0.409 RESID 130 (T): -2.220 -0.270 7.352 0.242 0.247 0.160 RESID 131 (K): -1.157 -0.207 5.510 -0.817 -0.294 0.542 RESID 132 (F): -0.343 -0.590 3.991 1.423 -1.530 0.392 RESID 133 (D): 3.494 0.002 ----- -0.482 0.214 -0.185 RESID 134 (P): ----- -0.448 -0.532 -1.356 0.314 ----- RESID 135 (I): 0.706 -0.113 -2.308 0.653 -1.221 0.386 RESID 136 (S): -2.286 -0.080 3.913 -0.271 -0.460 -1.259 RESID 137 (R): -0.886 -0.484 5.999 0.765 -1.513 0.029 RESID 138 (N): 0.177 -0.002 7.036 -0.936 1.385 -0.143 RESID 139 (C): 2.225 0.170 3.480 -2.510 13.931 0.181 RESID 140 (V): -1.605 0.170 3.356 -0.168 1.183 0.469 RESID 141 (L): -2.747 -0.182 0.517 1.254 0.722 -0.184 RESID 142 (D): -4.597 -0.020 3.887 -0.716 -1.026 -0.456 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 60 Average Difference: 0.683 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 74 Average Difference: -0.049 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 4.441 ppm Count: 60 Average Difference: -3.582 +/- 2.648 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 67 Average Difference: 0.268 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 3.793 ppm Count: 60 Average Difference: -0.975 +/- 3.696 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 60 Average Difference: -0.086 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.636 -0.115 RESID 76 (P): C 176.427 176.427 176.596 -0.169 RESID 76 (P): CA 63.057 63.057 62.379 0.678 RESID 76 (P): CB 32.361 32.361 32.737 -0.376 RESID 77 (L): N 122.647 122.647 119.074 3.573 RESID 77 (L): HA 4.429 4.429 4.385 0.044 RESID 77 (L): C 175.532 175.532 178.228 -2.696 RESID 77 (L): CA 55.650 55.650 54.541 1.109 RESID 77 (L): CB 42.341 42.341 42.825 -0.484 RESID 77 (L): H 8.571 8.571 7.991 0.580 RESID 78 (G): N 110.072 110.072 105.717 4.355 RESID 78 (G): C 179.395 179.395 175.245 4.150 RESID 78 (G): CA 45.270 45.270 45.573 -0.303 RESID 78 (G): H 8.483 8.483 8.521 -0.038 RESID 79 (S): N 115.122 115.122 116.409 -1.287 RESID 79 (S): HA 4.549 4.549 4.075 0.474 RESID 79 (S): C 179.859 179.859 173.400 6.459 RESID 79 (S): CA 58.151 58.151 60.560 -2.409 RESID 79 (S): CB 64.330 64.330 63.345 0.985 RESID 79 (S): H 8.151 8.151 8.280 -0.129 RESID 80 (D): N 122.779 122.779 119.007 3.772 RESID 80 (D): HA 4.753 4.753 5.295 -0.542 RESID 80 (D): C 178.137 178.137 174.701 3.436 RESID 80 (D): CA 54.028 54.028 53.033 0.995 RESID 80 (D): CB 41.202 41.202 42.141 -0.939 RESID 80 (D): H 8.294 8.294 7.709 0.585 RESID 81 (L): N 125.106 125.106 126.596 -1.490 RESID 81 (L): HA 4.483 4.483 4.761 -0.278 RESID 81 (L): C 178.326 178.326 174.971 3.355 RESID 81 (L): CA 54.110 54.110 53.236 0.874 RESID 81 (L): CB 42.090 42.090 44.520 -2.430 RESID 81 (L): H 8.532 8.532 8.074 0.458 RESID 82 (I): N 120.036 120.036 125.085 -5.049 RESID 82 (I): HA 4.820 4.820 4.720 0.100 RESID 82 (I): C 177.782 177.782 176.016 1.766 RESID 82 (I): CA 59.174 59.174 60.221 -1.047 RESID 82 (I): CB 40.919 40.919 39.002 1.917 RESID 82 (I): H 7.848 7.848 8.294 -0.446 RESID 83 (V): N 119.733 119.733 121.326 -1.593 RESID 83 (V): HA 4.430 4.430 4.589 -0.159 RESID 83 (V): C 179.809 179.809 174.099 5.710 RESID 83 (V): CA 59.453 59.453 59.410 0.042 RESID 83 (V): CB 35.153 35.153 35.316 -0.163 RESID 83 (V): H 8.511 8.511 8.914 -0.403 RESID 84 (H): N 122.907 122.907 121.490 1.417 RESID 84 (H): HA 5.560 5.560 5.580 -0.020 RESID 84 (H): C 178.593 178.593 175.111 3.482 RESID 84 (H): CA 54.577 54.577 54.763 -0.186 RESID 84 (H): CB 30.967 30.967 31.240 -0.273 RESID 84 (H): H 8.908 8.908 8.587 0.321 RESID 85 (E): N 124.766 124.766 125.981 -1.215 RESID 85 (E): HA 4.766 4.766 4.556 0.210 RESID 85 (E): C 176.641 176.641 176.949 -0.308 RESID 85 (E): CA 56.372 56.372 54.745 1.627 RESID 85 (E): CB 32.921 32.921 29.925 2.996 RESID 85 (E): H 8.979 8.979 9.245 -0.266 RESID 86 (G): N 119.987 119.987 114.346 5.641 RESID 86 (G): C 178.249 178.249 174.817 3.432 RESID 86 (G): CA 47.276 47.276 46.063 1.213 RESID 86 (G): H 9.540 9.540 9.046 0.494 RESID 87 (G): N 108.242 108.242 105.596 2.646 RESID 87 (G): C 179.578 179.578 174.832 4.746 RESID 87 (G): CA 44.941 44.941 44.937 0.004 RESID 87 (G): H 8.920 8.920 8.523 0.397 RESID 88 (K): N 121.010 121.010 122.060 -1.050 RESID 88 (K): HA 4.618 4.618 4.610 0.008 RESID 88 (K): C 178.241 178.241 175.727 2.514 RESID 88 (K): CA 54.917 54.917 55.532 -0.615 RESID 88 (K): CB 35.152 35.152 34.035 1.117 RESID 88 (K): H 7.858 7.858 7.722 0.136 RESID 89 (T): N 117.172 117.172 114.571 2.601 RESID 89 (T): HA 4.691 4.691 5.560 -0.869 RESID 89 (T): C 180.192 180.192 174.327 5.865 RESID 89 (T): CA 61.646 61.646 61.309 0.337 RESID 89 (T): CB 70.339 70.339 69.711 0.628 RESID 89 (T): H 8.230 8.230 8.339 -0.109 RESID 90 (Y): N 123.521 123.521 124.313 -0.792 RESID 90 (Y): HA 4.679 4.679 4.828 -0.149 RESID 90 (Y): C 179.282 179.282 174.964 4.318 RESID 90 (Y): CA 56.407 56.407 56.831 -0.424 RESID 90 (Y): CB 40.972 40.972 42.657 -1.685 RESID 90 (Y): H 8.927 8.927 9.147 -0.220 RESID 91 (H): N 120.999 120.999 121.439 -0.440 RESID 91 (H): HA 5.086 5.086 5.001 0.085 RESID 91 (H): C 178.719 178.719 174.708 4.011 RESID 91 (H): CA 54.983 54.983 55.696 -0.713 RESID 91 (H): CB 29.492 29.492 32.023 -2.531 RESID 91 (H): H 8.987 8.987 8.693 0.294 RESID 92 (V): N 120.849 120.849 124.528 -3.679 RESID 92 (V): HA 4.400 4.400 4.258 0.142 RESID 92 (V): C 180.110 180.110 174.305 5.805 RESID 92 (V): CA 60.160 60.160 61.592 -1.432 RESID 92 (V): CB 34.543 34.543 33.639 0.904 RESID 92 (V): H 8.677 8.677 8.674 0.003 RESID 93 (V): N 121.626 121.626 126.590 -4.964 RESID 93 (V): HA 4.181 4.181 4.425 -0.244 RESID 93 (V): C 178.555 178.555 175.271 3.284 RESID 93 (V): CA 60.547 60.547 60.861 -0.314 RESID 93 (V): CB 34.275 34.275 34.401 -0.126 RESID 93 (V): H 7.997 7.997 8.211 -0.214 RESID 94 (C): N 123.035 123.035 126.024 -2.989 RESID 94 (C): HA 4.393 4.393 4.550 -0.157 RESID 94 (C): CA 53.491 53.491 58.299 -4.808 RESID 94 (C): CB 41.492 41.492 27.044 14.448 RESID 94 (C): H 7.890 7.890 8.279 -0.389 RESID 95 (H): HA 4.433 4.433 4.533 -0.100 RESID 95 (H): C 179.991 179.991 175.128 4.863 RESID 95 (H): CA 55.411 55.411 57.716 -2.305 RESID 95 (H): CB 31.275 31.275 30.711 0.564 RESID 96 (E): N 117.019 117.019 118.394 -1.375 RESID 96 (E): HA 4.841 4.841 4.763 0.078 RESID 96 (E): C 178.360 178.360 174.846 3.514 RESID 96 (E): CA 54.440 54.440 54.788 -0.348 RESID 96 (E): CB 32.505 32.505 31.993 0.512 RESID 96 (E): H 7.623 7.623 7.804 -0.181 RESID 97 (E): N 121.779 121.779 120.958 0.821 RESID 97 (E): HA 4.443 4.443 4.575 -0.132 RESID 97 (E): C 176.658 176.658 176.180 0.478 RESID 97 (E): CA 57.932 57.932 56.872 1.060 RESID 97 (E): CB 30.651 30.651 29.487 1.164 RESID 97 (E): H 9.280 9.280 8.833 0.447 RESID 98 (G): N 109.900 109.900 112.871 -2.971 RESID 98 (G): CA 44.276 44.276 44.672 -0.396 RESID 98 (G): H 8.745 8.745 8.101 0.644 RESID 99 (P): HA 5.669 5.669 5.654 0.015 RESID 99 (P): C 176.795 176.795 176.083 0.712 RESID 99 (P): CA 62.571 62.571 62.497 0.074 RESID 99 (P): CB 33.687 33.687 32.391 1.296 RESID 100 (I): N 118.686 118.686 119.285 -0.599 RESID 100 (I): HA 4.907 4.907 5.076 -0.169 RESID 100 (I): CA 59.206 59.206 57.386 1.820 RESID 100 (I): CB 40.104 40.104 39.383 0.721 RESID 100 (I): H 9.748 9.748 8.951 0.797 RESID 101 (P): HA 4.131 4.131 4.534 -0.403 RESID 101 (P): C 177.525 177.525 176.406 1.119 RESID 101 (P): CA 63.083 63.083 62.938 0.145 RESID 101 (P): CB 31.670 31.670 33.063 -1.393 RESID 102 (H): N 123.222 123.222 119.761 3.461 RESID 102 (H): HA 4.588 4.588 4.674 -0.086 RESID 102 (H): CA 52.564 52.564 54.032 -1.468 RESID 102 (H): CB 31.870 31.870 32.375 -0.505 RESID 102 (H): H 8.717 8.717 8.660 0.057 RESID 103 (P): HA 4.281 4.281 4.299 -0.018 RESID 103 (P): CA 63.475 63.475 64.540 -1.065 RESID 103 (P): CB 31.986 31.986 31.886 0.100 RESID 104 (G): N 106.530 106.530 107.004 -0.474 RESID 104 (G): C 180.058 180.058 174.093 5.965 RESID 104 (G): CA 44.711 44.711 45.245 -0.534 RESID 104 (G): H 9.682 9.682 8.088 1.594 RESID 105 (N): N 118.099 118.099 119.389 -1.290 RESID 105 (N): HA 4.676 4.676 4.978 -0.302 RESID 105 (N): C 178.082 178.082 175.643 2.439 RESID 105 (N): CA 53.234 53.234 51.571 1.663 RESID 105 (N): CB 39.173 39.173 39.170 0.002 RESID 105 (N): H 6.870 6.870 7.752 -0.882 RESID 106 (V): N 123.752 123.752 122.892 0.860 RESID 106 (V): HA 4.579 4.579 3.747 0.832 RESID 106 (V): C 178.463 178.463 177.365 1.098 RESID 106 (V): CA 63.313 63.313 65.234 -1.921 RESID 106 (V): CB 31.612 31.612 31.692 -0.080 RESID 106 (V): H 8.774 8.774 9.019 -0.245 RESID 107 (H): N 116.712 116.712 117.703 -0.991 RESID 107 (H): HA 4.590 4.590 4.507 0.083 RESID 107 (H): C 180.421 180.421 174.982 5.439 RESID 107 (H): CA 56.649 56.649 57.310 -0.662 RESID 107 (H): CB 27.754 27.754 29.220 -1.466 RESID 107 (H): H 9.171 9.171 8.519 0.652 RESID 108 (K): N 119.379 119.379 116.820 2.559 RESID 108 (K): HA 5.118 5.118 4.722 0.396 RESID 108 (K): C 181.487 181.487 174.570 6.917 RESID 108 (K): CA 54.558 54.558 54.931 -0.373 RESID 108 (K): CB 39.349 39.349 36.869 2.480 RESID 108 (K): H 7.627 7.627 7.687 -0.060 RESID 109 (Y): N 114.203 114.203 117.122 -2.919 RESID 109 (Y): HA 4.577 4.577 4.903 -0.326 RESID 109 (Y): C 181.588 181.588 172.856 8.732 RESID 109 (Y): CA 56.367 56.367 55.710 0.657 RESID 109 (Y): CB 37.795 37.795 41.129 -3.334 RESID 109 (Y): H 9.006 9.006 9.121 -0.115 RESID 110 (I): N 119.840 119.840 117.674 2.166 RESID 110 (I): HA 4.685 4.685 4.634 0.051 RESID 110 (I): C 178.917 178.917 174.734 4.183 RESID 110 (I): CA 59.240 59.240 59.487 -0.247 RESID 110 (I): CB 41.230 41.230 42.287 -1.057 RESID 110 (I): H 8.764 8.764 8.970 -0.206 RESID 111 (I): N 124.346 124.346 126.051 -1.705 RESID 111 (I): HA 4.332 4.332 4.469 -0.137 RESID 111 (I): C 175.896 175.896 175.028 0.868 RESID 111 (I): CA 60.701 60.701 60.118 0.583 RESID 111 (I): CB 39.513 39.513 38.187 1.326 RESID 111 (I): H 9.032 9.032 8.685 0.347 RESID 112 (C): N 128.772 128.772 128.626 0.146 RESID 112 (C): HA 5.081 5.081 4.960 0.121 RESID 112 (C): C 178.268 178.268 174.639 3.629 RESID 112 (C): CA 57.242 57.242 58.330 -1.088 RESID 112 (C): CB 43.955 43.955 27.321 16.634 RESID 112 (C): H 8.517 8.517 8.498 0.019 RESID 113 (S): N 120.988 120.988 120.387 0.601 RESID 113 (S): HA 4.996 4.996 4.776 0.220 RESID 113 (S): C 182.750 182.750 172.506 10.244 RESID 113 (S): CA 57.517 57.517 57.808 -0.291 RESID 113 (S): CB 65.528 65.528 66.695 -1.167 RESID 113 (S): H 9.361 9.361 9.302 0.059 RESID 114 (K): N 123.657 123.657 124.953 -1.296 RESID 114 (K): HA 4.604 4.604 4.495 0.109 RESID 114 (K): C 176.524 176.524 175.996 0.528 RESID 114 (K): CA 54.862 54.862 54.883 -0.021 RESID 114 (K): CB 34.383 34.383 33.620 0.763 RESID 114 (K): H 8.899 8.899 8.442 0.457 RESID 115 (S): N 119.515 119.515 124.158 -4.643 RESID 115 (S): HA 4.589 4.589 4.640 -0.051 RESID 115 (S): C 178.064 178.064 174.937 3.127 RESID 115 (S): CA 56.468 56.468 57.957 -1.489 RESID 115 (S): CB 63.236 63.236 61.779 1.457 RESID 115 (S): H 8.560 8.560 9.073 -0.513 RESID 116 (G): N 118.606 118.606 115.328 3.278 RESID 116 (G): C 178.577 178.577 174.241 4.336 RESID 116 (G): CA 46.947 46.947 46.521 0.426 RESID 116 (G): H 9.067 9.067 8.086 0.981 RESID 117 (S): N 121.443 121.443 118.705 2.738 RESID 117 (S): HA 4.310 4.310 4.573 -0.263 RESID 117 (S): C 180.107 180.107 173.094 7.013 RESID 117 (S): CA 58.416 58.416 57.975 0.441 RESID 117 (S): CB 63.758 63.758 64.269 -0.511 RESID 117 (S): H 8.908 8.908 8.218 0.690 RESID 118 (L): N 123.028 123.028 123.655 -0.627 RESID 118 (L): HA 4.586 4.586 4.672 -0.086 RESID 118 (L): C 177.894 177.894 174.019 3.875 RESID 118 (L): CA 54.117 54.117 54.013 0.104 RESID 118 (L): CB 44.230 44.230 44.569 -0.339 RESID 118 (L): H 7.763 7.763 7.350 0.413 RESID 119 (W): N 120.523 120.523 125.706 -5.183 RESID 119 (W): HA 5.218 5.218 4.978 0.240 RESID 119 (W): C 177.735 177.735 176.002 1.733 RESID 119 (W): CA 56.441 56.441 56.964 -0.523 RESID 119 (W): CB 32.181 32.181 30.182 1.999 RESID 119 (W): H 8.102 8.102 8.679 -0.577 RESID 120 (Y): N 119.365 119.365 123.924 -4.559 RESID 120 (Y): HA 4.855 4.855 4.793 0.062 RESID 120 (Y): C 179.683 179.683 174.683 5.000 RESID 120 (Y): CA 56.427 56.427 57.674 -1.247 RESID 120 (Y): CB 40.788 40.788 40.491 0.297 RESID 120 (Y): H 9.495 9.495 9.368 0.127 RESID 121 (I): N 111.471 111.471 118.784 -7.313 RESID 121 (I): HA 5.695 5.695 5.604 0.091 RESID 121 (I): C 177.137 177.137 175.325 1.812 RESID 121 (I): CA 58.266 58.266 58.860 -0.594 RESID 121 (I): CB 43.191 43.191 41.865 1.326 RESID 121 (I): H 8.338 8.338 8.440 -0.102 RESID 122 (T): N 116.120 116.120 120.052 -3.932 RESID 122 (T): HA 4.493 4.493 4.612 -0.119 RESID 122 (T): C 180.251 180.251 172.728 7.523 RESID 122 (T): CA 61.437 61.437 61.621 -0.184 RESID 122 (T): CB 71.892 71.892 71.196 0.696 RESID 122 (T): H 7.796 7.796 8.272 -0.476 RESID 123 (V): N 128.072 128.072 128.315 -0.243 RESID 123 (V): HA 4.272 4.272 4.441 -0.169 RESID 123 (V): C 178.576 178.576 174.894 3.682 RESID 123 (V): CA 62.958 62.958 61.140 1.818 RESID 123 (V): CB 32.032 32.032 32.524 -0.492 RESID 123 (V): H 9.009 9.009 8.551 0.458 RESID 124 (M): N 127.234 127.234 128.227 -0.993 RESID 124 (M): HA 5.053 5.053 4.887 0.166 RESID 124 (M): CA 50.145 50.145 51.205 -1.060 RESID 124 (M): CB 33.625 33.625 34.068 -0.443 RESID 124 (M): H 8.799 8.799 8.463 0.336 RESID 125 (P): HA 4.891 4.891 4.564 0.327 RESID 125 (P): C 174.594 174.594 175.783 -1.189 RESID 125 (P): CA 61.564 61.564 61.778 -0.214 RESID 125 (P): CB 31.310 31.310 32.595 -1.285 RESID 126 (C): N 119.444 119.444 121.482 -2.038 RESID 126 (C): HA 5.131 5.131 4.693 0.438 RESID 126 (C): C 177.425 177.425 175.722 1.703 RESID 126 (C): CA 53.556 53.556 58.721 -5.165 RESID 126 (C): CB 38.277 38.277 29.728 8.549 RESID 126 (C): H 8.355 8.355 8.712 -0.357 RESID 127 (S): N 117.888 117.888 115.685 2.203 RESID 127 (S): HA 4.382 4.382 4.484 -0.102 RESID 127 (S): C 178.499 178.499 174.510 3.989 RESID 127 (S): CA 59.179 59.179 59.384 -0.205 RESID 127 (S): CB 63.503 63.503 63.635 -0.132 RESID 127 (S): H 8.255 8.255 8.654 -0.399 RESID 128 (I): N 125.176 125.176 123.384 1.792 RESID 128 (I): HA 3.988 3.988 3.854 0.134 RESID 128 (I): C 176.825 176.825 177.860 -1.035 RESID 128 (I): CA 63.307 63.307 62.879 0.428 RESID 128 (I): CB 37.625 37.625 37.592 0.033 RESID 128 (I): H 8.727 8.727 8.651 0.076 RESID 129 (G): N 114.581 114.581 115.959 -1.378 RESID 129 (G): C 178.928 178.928 174.180 4.748 RESID 129 (G): CA 44.884 44.884 45.019 -0.135 RESID 129 (G): H 8.888 8.888 8.688 0.200 RESID 130 (T): N 110.279 110.279 114.456 -4.177 RESID 130 (T): HA 5.294 5.294 5.147 0.147 RESID 130 (T): C 180.377 180.377 173.062 7.315 RESID 130 (T): CA 60.262 60.262 60.595 -0.333 RESID 130 (T): CB 72.701 72.701 71.854 0.847 RESID 130 (T): H 8.132 8.132 7.885 0.247 RESID 131 (K): N 117.394 117.394 118.682 -1.288 RESID 131 (K): HA 4.829 4.829 4.895 -0.066 RESID 131 (K): C 179.939 179.939 174.692 5.247 RESID 131 (K): CA 54.053 54.053 54.352 -0.299 RESID 131 (K): CB 35.945 35.945 35.936 0.009 RESID 131 (K): H 9.579 9.579 9.013 0.566 RESID 132 (F): N 123.518 123.518 124.550 -1.032 RESID 132 (F): HA 4.393 4.393 4.778 -0.385 RESID 132 (F): C 178.908 178.908 175.281 3.627 RESID 132 (F): CA 59.926 59.926 58.040 1.886 RESID 132 (F): CB 39.295 39.295 40.529 -1.234 RESID 132 (F): H 9.347 9.347 8.624 0.723 RESID 133 (D): N 130.494 130.494 126.936 3.558 RESID 133 (D): HA 4.976 4.976 5.081 -0.105 RESID 133 (D): CA 49.851 49.851 50.216 -0.365 RESID 133 (D): CB 43.416 43.416 42.695 0.721 RESID 133 (D): H 8.091 8.091 8.148 -0.057 RESID 134 (P): HA 4.077 4.077 4.524 -0.447 RESID 134 (P): C 176.646 176.646 176.688 -0.042 RESID 134 (P): CA 63.636 63.636 64.766 -1.130 RESID 134 (P): CB 32.800 32.800 32.294 0.506 RESID 135 (I): N 118.026 118.026 115.896 2.130 RESID 135 (I): HA 3.900 3.900 3.937 -0.037 RESID 135 (I): C 175.842 175.842 177.344 -1.502 RESID 135 (I): CA 63.390 63.390 63.054 0.336 RESID 135 (I): CB 35.916 35.916 38.244 -2.328 RESID 135 (I): H 7.844 7.844 7.457 0.387 RESID 136 (S): N 113.845 113.845 113.872 -0.027 RESID 136 (S): HA 4.144 4.144 4.213 -0.069 RESID 136 (S): C 178.752 178.752 174.483 4.269 RESID 136 (S): CA 59.461 59.461 60.369 -0.908 RESID 136 (S): CB 63.840 63.840 63.684 0.156 RESID 136 (S): H 7.779 7.779 8.952 -1.173 RESID 137 (R): N 116.720 116.720 116.216 0.504 RESID 137 (R): HA 3.231 3.231 3.894 -0.663 RESID 137 (R): C 180.002 180.002 174.115 5.887 RESID 137 (R): CA 57.110 57.110 56.604 0.506 RESID 137 (R): CB 26.203 26.203 27.186 -0.984 RESID 137 (R): H 7.935 7.935 8.025 -0.090 RESID 138 (N): N 113.845 113.845 112.638 1.207 RESID 138 (N): HA 4.701 4.701 4.628 0.073 RESID 138 (N): C 179.580 179.580 172.131 7.449 RESID 138 (N): CA 50.812 50.812 51.906 -1.094 RESID 138 (N): CB 41.745 41.745 40.561 1.184 RESID 138 (N): H 6.857 6.857 6.911 -0.054 RESID 139 (C): N 120.168 120.168 117.996 2.172 RESID 139 (C): HA 5.220 5.220 5.068 0.152 RESID 139 (C): C 178.616 178.616 174.968 3.648 RESID 139 (C): CA 56.188 56.188 58.141 -1.953 RESID 139 (C): CB 40.808 40.808 26.610 14.198 RESID 139 (C): H 8.519 8.519 8.455 0.064 RESID 140 (V): N 119.928 119.928 120.551 -0.623 RESID 140 (V): HA 4.667 4.667 4.492 0.175 RESID 140 (V): C 178.299 178.299 174.702 3.597 RESID 140 (V): CA 59.138 59.138 59.904 -0.766 RESID 140 (V): CB 35.402 35.402 33.813 1.589 RESID 140 (V): H 9.531 9.531 9.231 0.300 RESID 141 (L): N 121.749 121.749 122.499 -0.750 RESID 141 (L): HA 4.009 4.009 4.307 -0.298 RESID 141 (L): C 176.847 176.847 176.060 0.787 RESID 141 (L): CA 56.842 56.842 55.557 1.285 RESID 141 (L): CB 42.202 42.202 41.800 0.402 RESID 141 (L): H 8.363 8.363 8.418 -0.055 RESID 142 (D): N 123.416 123.416 128.036 -4.620 RESID 142 (D): HA 4.627 4.627 4.676 -0.049 RESID 142 (D): C 179.175 179.175 174.699 4.476 RESID 142 (D): CA 53.044 53.044 54.032 -0.988 RESID 142 (D): CB 40.741 40.741 41.454 -0.713 RESID 142 (D): H 8.271 8.271 8.346 -0.075 N HA C CA CB H RESID 77 (L): 3.573 0.044 -2.696 1.109 -0.484 0.580 RESID 78 (G): 4.355 ----- 4.150 -0.303 ----- -0.038 RESID 79 (S): -1.287 0.474 6.459 -2.409 0.985 -0.129 RESID 80 (D): 3.772 -0.542 3.436 0.995 -0.939 0.585 RESID 81 (L): -1.490 -0.278 3.355 0.874 -2.430 0.458 RESID 82 (I): -5.049 0.100 1.766 -1.047 1.917 -0.446 RESID 83 (V): -1.593 -0.159 5.710 0.042 -0.163 -0.403 RESID 84 (H): 1.417 -0.020 3.482 -0.186 -0.273 0.321 RESID 85 (E): -1.215 0.210 -0.308 1.627 2.996 -0.266 RESID 86 (G): 5.641 ----- 3.432 1.213 ----- 0.494 RESID 87 (G): 2.646 ----- 4.746 0.004 ----- 0.397 RESID 88 (K): -1.050 0.008 2.514 -0.615 1.117 0.136 RESID 89 (T): 2.601 -0.869 5.865 0.337 0.628 -0.109 RESID 90 (Y): -0.792 -0.149 4.318 -0.424 -1.685 -0.220 RESID 91 (H): -0.440 0.085 4.011 -0.713 -2.531 0.294 RESID 92 (V): -3.679 0.142 5.805 -1.432 0.904 0.003 RESID 93 (V): -4.964 -0.244 3.284 -0.314 -0.126 -0.214 RESID 94 (C): -2.989 -0.157 ----- -4.808 14.448 -0.389 RESID 95 (H): ----- -0.100 4.863 -2.305 0.564 ----- RESID 96 (E): -1.375 0.078 3.514 -0.348 0.512 -0.181 RESID 97 (E): 0.821 -0.132 0.478 1.060 1.164 0.447 RESID 98 (G): -2.971 ----- ----- -0.396 ----- 0.644 RESID 99 (P): ----- 0.015 0.712 0.074 1.296 ----- RESID 100 (I): -0.599 -0.169 ----- 1.820 0.721 0.797 RESID 101 (P): ----- -0.403 1.119 0.145 -1.393 ----- RESID 102 (H): 3.461 -0.086 ----- -1.468 -0.505 0.057 RESID 103 (P): ----- -0.018 ----- -1.065 0.100 ----- RESID 104 (G): -0.474 ----- 5.965 -0.534 ----- 1.594 RESID 105 (N): -1.290 -0.302 2.439 1.663 0.002 -0.882 RESID 106 (V): 0.860 0.832 1.098 -1.921 -0.080 -0.245 RESID 107 (H): -0.991 0.083 5.439 -0.662 -1.466 0.652 RESID 108 (K): 2.559 0.396 6.917 -0.373 2.480 -0.060 RESID 109 (Y): -2.919 -0.326 8.732 0.657 -3.334 -0.115 RESID 110 (I): 2.166 0.051 4.183 -0.247 -1.057 -0.206 RESID 111 (I): -1.705 -0.137 0.868 0.583 1.326 0.347 RESID 112 (C): 0.146 0.121 3.629 -1.088 16.634 0.019 RESID 113 (S): 0.601 0.220 10.244 -0.291 -1.167 0.059 RESID 114 (K): -1.296 0.109 0.528 -0.021 0.763 0.457 RESID 115 (S): -4.643 -0.051 3.127 -1.489 1.457 -0.513 RESID 116 (G): 3.278 ----- 4.336 0.426 ----- 0.981 RESID 117 (S): 2.738 -0.263 7.013 0.441 -0.511 0.690 RESID 118 (L): -0.627 -0.086 3.875 0.104 -0.339 0.413 RESID 119 (W): -5.183 0.240 1.733 -0.523 1.999 -0.577 RESID 120 (Y): -4.559 0.062 5.000 -1.247 0.297 0.127 RESID 121 (I): -7.313 0.091 1.812 -0.594 1.326 -0.102 RESID 122 (T): -3.932 -0.119 7.523 -0.184 0.696 -0.476 RESID 123 (V): -0.243 -0.169 3.682 1.818 -0.492 0.458 RESID 124 (M): -0.993 0.166 ----- -1.060 -0.443 0.336 RESID 125 (P): ----- 0.327 -1.189 -0.214 -1.285 ----- RESID 126 (C): -2.038 0.438 1.703 -5.165 8.549 -0.357 RESID 127 (S): 2.203 -0.102 3.989 -0.205 -0.132 -0.399 RESID 128 (I): 1.792 0.134 -1.035 0.428 0.033 0.076 RESID 129 (G): -1.378 ----- 4.748 -0.135 ----- 0.200 RESID 130 (T): -4.177 0.147 7.315 -0.333 0.847 0.247 RESID 131 (K): -1.288 -0.066 5.247 -0.299 0.009 0.566 RESID 132 (F): -1.032 -0.385 3.627 1.886 -1.234 0.723 RESID 133 (D): 3.558 -0.105 ----- -0.365 0.721 -0.057 RESID 134 (P): ----- -0.447 -0.042 -1.130 0.506 ----- RESID 135 (I): 2.130 -0.037 -1.502 0.336 -2.328 0.387 RESID 136 (S): -0.027 -0.069 4.269 -0.908 0.156 -1.173 RESID 137 (R): 0.504 -0.663 5.887 0.506 -0.984 -0.090 RESID 138 (N): 1.207 0.073 7.449 -1.094 1.184 -0.054 RESID 139 (C): 2.172 0.152 3.648 -1.953 14.198 0.064 RESID 140 (V): -0.623 0.175 3.597 -0.766 1.589 0.300 RESID 141 (L): -0.750 -0.298 0.787 1.285 0.402 -0.055 RESID 142 (D): -4.620 -0.049 4.476 -0.988 -0.713 -0.075 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 60 Average Difference: 0.457 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 74 Average Difference: -0.021 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 4.382 ppm Count: 60 Average Difference: -3.516 +/- 2.638 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 67 Average Difference: 0.321 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 60 Average Difference: -0.934 +/- 3.673 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 60 Average Difference: -0.101 +/- 0.465 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.565 -0.044 RESID 76 (P): C 176.427 176.427 176.126 0.301 RESID 76 (P): CA 63.057 63.057 62.295 0.761 RESID 76 (P): CB 32.361 32.361 32.675 -0.314 RESID 77 (L): N 122.647 122.647 122.822 -0.175 RESID 77 (L): HA 4.429 4.429 4.343 0.086 RESID 77 (L): C 175.532 175.532 176.861 -1.329 RESID 77 (L): CA 55.650 55.650 54.784 0.866 RESID 77 (L): CB 42.341 42.341 42.532 -0.191 RESID 77 (L): H 8.571 8.571 8.373 0.198 RESID 78 (G): N 110.072 110.072 112.444 -2.372 RESID 78 (G): C 179.395 179.395 175.013 4.382 RESID 78 (G): CA 45.270 45.270 45.544 -0.274 RESID 78 (G): H 8.483 8.483 8.530 -0.047 RESID 79 (S): N 115.122 115.122 116.416 -1.294 RESID 79 (S): HA 4.549 4.549 4.014 0.535 RESID 79 (S): C 179.859 179.859 173.244 6.615 RESID 79 (S): CA 58.151 58.151 60.354 -2.203 RESID 79 (S): CB 64.330 64.330 63.572 0.758 RESID 79 (S): H 8.151 8.151 8.277 -0.126 RESID 80 (D): N 122.779 122.779 119.411 3.368 RESID 80 (D): HA 4.753 4.753 5.154 -0.401 RESID 80 (D): C 178.137 178.137 175.038 3.099 RESID 80 (D): CA 54.028 54.028 53.381 0.647 RESID 80 (D): CB 41.202 41.202 42.120 -0.918 RESID 80 (D): H 8.294 8.294 7.716 0.578 RESID 81 (L): N 125.106 125.106 126.630 -1.524 RESID 81 (L): HA 4.483 4.483 4.732 -0.249 RESID 81 (L): C 178.326 178.326 175.055 3.271 RESID 81 (L): CA 54.110 54.110 53.494 0.616 RESID 81 (L): CB 42.090 42.090 45.127 -3.037 RESID 81 (L): H 8.532 8.532 8.572 -0.040 RESID 82 (I): N 120.036 120.036 123.299 -3.263 RESID 82 (I): HA 4.820 4.820 4.971 -0.151 RESID 82 (I): C 177.782 177.782 175.660 2.122 RESID 82 (I): CA 59.174 59.174 59.764 -0.590 RESID 82 (I): CB 40.919 40.919 39.513 1.406 RESID 82 (I): H 7.848 7.848 8.199 -0.351 RESID 83 (V): N 119.733 119.733 121.199 -1.466 RESID 83 (V): HA 4.430 4.430 4.718 -0.288 RESID 83 (V): C 179.809 179.809 174.333 5.476 RESID 83 (V): CA 59.453 59.453 60.138 -0.685 RESID 83 (V): CB 35.153 35.153 35.115 0.038 RESID 83 (V): H 8.511 8.511 9.118 -0.607 RESID 84 (H): N 122.907 122.907 124.822 -1.915 RESID 84 (H): HA 5.560 5.560 5.207 0.353 RESID 84 (H): C 178.593 178.593 174.775 3.818 RESID 84 (H): CA 54.577 54.577 55.172 -0.595 RESID 84 (H): CB 30.967 30.967 30.262 0.705 RESID 84 (H): H 8.908 8.908 8.904 0.004 RESID 85 (E): N 124.766 124.766 126.253 -1.487 RESID 85 (E): HA 4.766 4.766 4.501 0.265 RESID 85 (E): C 176.641 176.641 176.745 -0.104 RESID 85 (E): CA 56.372 56.372 55.544 0.829 RESID 85 (E): CB 32.921 32.921 31.697 1.224 RESID 85 (E): H 8.979 8.979 9.260 -0.281 RESID 86 (G): N 119.987 119.987 114.439 5.548 RESID 86 (G): C 178.249 178.249 175.026 3.223 RESID 86 (G): CA 47.276 47.276 45.780 1.496 RESID 86 (G): H 9.540 9.540 9.169 0.371 RESID 87 (G): N 108.242 108.242 105.455 2.787 RESID 87 (G): C 179.578 179.578 174.689 4.889 RESID 87 (G): CA 44.941 44.941 45.088 -0.147 RESID 87 (G): H 8.920 8.920 8.743 0.177 RESID 88 (K): N 121.010 121.010 122.536 -1.526 RESID 88 (K): HA 4.618 4.618 4.664 -0.046 RESID 88 (K): C 178.241 178.241 175.885 2.356 RESID 88 (K): CA 54.917 54.917 54.043 0.874 RESID 88 (K): CB 35.152 35.152 33.433 1.719 RESID 88 (K): H 7.858 7.858 7.709 0.149 RESID 89 (T): N 117.172 117.172 119.089 -1.917 RESID 89 (T): HA 4.691 4.691 4.686 0.005 RESID 89 (T): C 180.192 180.192 173.985 6.207 RESID 89 (T): CA 61.646 61.646 62.009 -0.363 RESID 89 (T): CB 70.339 70.339 67.895 2.444 RESID 89 (T): H 8.230 8.230 8.562 -0.332 RESID 90 (Y): N 123.521 123.521 125.945 -2.424 RESID 90 (Y): HA 4.679 4.679 4.676 0.003 RESID 90 (Y): C 179.282 179.282 175.120 4.162 RESID 90 (Y): CA 56.407 56.407 57.250 -0.843 RESID 90 (Y): CB 40.972 40.972 41.002 -0.030 RESID 90 (Y): H 8.927 8.927 9.155 -0.228 RESID 91 (H): N 120.999 120.999 120.051 0.948 RESID 91 (H): HA 5.086 5.086 5.238 -0.152 RESID 91 (H): C 178.719 178.719 175.056 3.663 RESID 91 (H): CA 54.983 54.983 55.605 -0.621 RESID 91 (H): CB 29.492 29.492 32.501 -3.009 RESID 91 (H): H 8.987 8.987 8.592 0.395 RESID 92 (V): N 120.849 120.849 125.137 -4.288 RESID 92 (V): HA 4.400 4.400 4.298 0.102 RESID 92 (V): C 180.110 180.110 173.841 6.269 RESID 92 (V): CA 60.160 60.160 61.567 -1.407 RESID 92 (V): CB 34.543 34.543 33.492 1.051 RESID 92 (V): H 8.677 8.677 9.254 -0.577 RESID 93 (V): N 121.626 121.626 126.283 -4.657 RESID 93 (V): HA 4.181 4.181 4.871 -0.690 RESID 93 (V): C 178.555 178.555 175.157 3.398 RESID 93 (V): CA 60.547 60.547 60.374 0.173 RESID 93 (V): CB 34.275 34.275 34.889 -0.614 RESID 93 (V): H 7.997 7.997 8.236 -0.239 RESID 94 (C): N 123.035 123.035 127.278 -4.243 RESID 94 (C): HA 4.393 4.393 4.661 -0.268 RESID 94 (C): CA 53.491 53.491 58.236 -4.745 RESID 94 (C): CB 41.492 41.492 26.021 15.471 RESID 94 (C): H 7.890 7.890 8.158 -0.268 RESID 95 (H): HA 4.433 4.433 4.415 0.018 RESID 95 (H): C 179.991 179.991 174.183 5.808 RESID 95 (H): CA 55.411 55.411 57.175 -1.764 RESID 95 (H): CB 31.275 31.275 30.515 0.760 RESID 96 (E): N 117.019 117.019 118.777 -1.758 RESID 96 (E): HA 4.841 4.841 4.767 0.074 RESID 96 (E): C 178.360 178.360 175.200 3.160 RESID 96 (E): CA 54.440 54.440 55.468 -1.028 RESID 96 (E): CB 32.505 32.505 32.484 0.021 RESID 96 (E): H 7.623 7.623 8.003 -0.380 RESID 97 (E): N 121.779 121.779 119.771 2.008 RESID 97 (E): HA 4.443 4.443 4.656 -0.213 RESID 97 (E): C 176.658 176.658 176.636 0.022 RESID 97 (E): CA 57.932 57.932 56.504 1.429 RESID 97 (E): CB 30.651 30.651 30.717 -0.066 RESID 97 (E): H 9.280 9.280 8.696 0.584 RESID 98 (G): N 109.900 109.900 109.745 0.155 RESID 98 (G): CA 44.276 44.276 44.389 -0.113 RESID 98 (G): H 8.745 8.745 8.449 0.296 RESID 99 (P): HA 5.669 5.669 5.704 -0.035 RESID 99 (P): C 176.795 176.795 176.140 0.655 RESID 99 (P): CA 62.571 62.571 62.079 0.492 RESID 99 (P): CB 33.687 33.687 33.054 0.633 RESID 100 (I): N 118.686 118.686 116.953 1.733 RESID 100 (I): HA 4.907 4.907 5.052 -0.145 RESID 100 (I): CA 59.206 59.206 57.568 1.638 RESID 100 (I): CB 40.104 40.104 39.188 0.916 RESID 100 (I): H 9.748 9.748 8.946 0.802 RESID 101 (P): HA 4.131 4.131 4.586 -0.455 RESID 101 (P): C 177.525 177.525 176.340 1.185 RESID 101 (P): CA 63.083 63.083 62.987 0.096 RESID 101 (P): CB 31.670 31.670 32.910 -1.240 RESID 102 (H): N 123.222 123.222 119.823 3.399 RESID 102 (H): HA 4.588 4.588 4.687 -0.099 RESID 102 (H): CA 52.564 52.564 54.242 -1.678 RESID 102 (H): CB 31.870 31.870 31.992 -0.122 RESID 102 (H): H 8.717 8.717 8.766 -0.049 RESID 103 (P): HA 4.281 4.281 4.224 0.057 RESID 103 (P): CA 63.475 63.475 64.412 -0.937 RESID 103 (P): CB 31.986 31.986 31.729 0.257 RESID 104 (G): N 106.530 106.530 106.370 0.160 RESID 104 (G): C 180.058 180.058 173.536 6.522 RESID 104 (G): CA 44.711 44.711 44.255 0.456 RESID 104 (G): H 9.682 9.682 7.029 2.654 RESID 105 (N): N 118.099 118.099 116.315 1.784 RESID 105 (N): HA 4.676 4.676 4.754 -0.078 RESID 105 (N): C 178.082 178.082 175.576 2.506 RESID 105 (N): CA 53.234 53.234 52.407 0.827 RESID 105 (N): CB 39.173 39.173 40.134 -0.961 RESID 105 (N): H 6.870 6.870 7.767 -0.897 RESID 106 (V): N 123.752 123.752 118.384 5.368 RESID 106 (V): HA 4.579 4.579 3.808 0.771 RESID 106 (V): C 178.463 178.463 176.021 2.442 RESID 106 (V): CA 63.313 63.313 64.611 -1.298 RESID 106 (V): CB 31.612 31.612 31.270 0.342 RESID 106 (V): H 8.774 8.774 8.592 0.182 RESID 107 (H): N 116.712 116.712 117.830 -1.118 RESID 107 (H): HA 4.590 4.590 4.705 -0.115 RESID 107 (H): C 180.421 180.421 175.058 5.363 RESID 107 (H): CA 56.649 56.649 56.566 0.083 RESID 107 (H): CB 27.754 27.754 29.400 -1.646 RESID 107 (H): H 9.171 9.171 8.244 0.927 RESID 108 (K): N 119.379 119.379 117.118 2.261 RESID 108 (K): HA 5.118 5.118 4.780 0.338 RESID 108 (K): C 181.487 181.487 174.532 6.955 RESID 108 (K): CA 54.558 54.558 55.288 -0.730 RESID 108 (K): CB 39.349 39.349 37.026 2.324 RESID 108 (K): H 7.627 7.627 7.775 -0.148 RESID 109 (Y): N 114.203 114.203 116.992 -2.789 RESID 109 (Y): HA 4.577 4.577 4.914 -0.337 RESID 109 (Y): C 181.588 181.588 172.853 8.735 RESID 109 (Y): CA 56.367 56.367 55.788 0.579 RESID 109 (Y): CB 37.795 37.795 40.913 -3.118 RESID 109 (Y): H 9.006 9.006 9.122 -0.116 RESID 110 (I): N 119.840 119.840 117.992 1.848 RESID 110 (I): HA 4.685 4.685 4.616 0.069 RESID 110 (I): C 178.917 178.917 174.843 4.074 RESID 110 (I): CA 59.240 59.240 59.446 -0.206 RESID 110 (I): CB 41.230 41.230 42.037 -0.807 RESID 110 (I): H 8.764 8.764 9.001 -0.237 RESID 111 (I): N 124.346 124.346 126.402 -2.056 RESID 111 (I): HA 4.332 4.332 4.504 -0.172 RESID 111 (I): C 175.896 175.896 174.848 1.048 RESID 111 (I): CA 60.701 60.701 60.115 0.586 RESID 111 (I): CB 39.513 39.513 38.587 0.926 RESID 111 (I): H 9.032 9.032 8.708 0.324 RESID 112 (C): N 128.772 128.772 128.614 0.158 RESID 112 (C): HA 5.081 5.081 4.863 0.218 RESID 112 (C): C 178.268 178.268 174.452 3.816 RESID 112 (C): CA 57.242 57.242 58.478 -1.236 RESID 112 (C): CB 43.955 43.955 27.316 16.639 RESID 112 (C): H 8.517 8.517 8.809 -0.292 RESID 113 (S): N 120.988 120.988 120.778 0.210 RESID 113 (S): HA 4.996 4.996 4.992 0.004 RESID 113 (S): C 182.750 182.750 172.755 9.995 RESID 113 (S): CA 57.517 57.517 57.166 0.350 RESID 113 (S): CB 65.528 65.528 66.303 -0.775 RESID 113 (S): H 9.361 9.361 9.214 0.147 RESID 114 (K): N 123.657 123.657 127.012 -3.355 RESID 114 (K): HA 4.604 4.604 3.979 0.625 RESID 114 (K): C 176.524 176.524 176.011 0.513 RESID 114 (K): CA 54.862 54.862 54.436 0.426 RESID 114 (K): CB 34.383 34.383 32.464 1.919 RESID 114 (K): H 8.899 8.899 9.155 -0.256 RESID 115 (S): N 119.515 119.515 124.813 -5.298 RESID 115 (S): HA 4.589 4.589 4.688 -0.099 RESID 115 (S): C 178.064 178.064 174.777 3.287 RESID 115 (S): CA 56.468 56.468 56.862 -0.394 RESID 115 (S): CB 63.236 63.236 63.053 0.183 RESID 115 (S): H 8.560 8.560 8.872 -0.312 RESID 116 (G): N 118.606 118.606 117.061 1.545 RESID 116 (G): C 178.577 178.577 174.879 3.698 RESID 116 (G): CA 46.947 46.947 46.803 0.144 RESID 116 (G): H 9.067 9.067 8.426 0.641 RESID 117 (S): N 121.443 121.443 119.325 2.118 RESID 117 (S): HA 4.310 4.310 4.645 -0.335 RESID 117 (S): C 180.107 180.107 173.819 6.288 RESID 117 (S): CA 58.416 58.416 58.119 0.297 RESID 117 (S): CB 63.758 63.758 63.946 -0.188 RESID 117 (S): H 8.908 8.908 8.441 0.467 RESID 118 (L): N 123.028 123.028 124.608 -1.580 RESID 118 (L): HA 4.586 4.586 4.658 -0.072 RESID 118 (L): C 177.894 177.894 174.442 3.452 RESID 118 (L): CA 54.117 54.117 53.667 0.450 RESID 118 (L): CB 44.230 44.230 44.360 -0.130 RESID 118 (L): H 7.763 7.763 8.313 -0.550 RESID 119 (W): N 120.523 120.523 124.856 -4.333 RESID 119 (W): HA 5.218 5.218 5.048 0.170 RESID 119 (W): C 177.735 177.735 175.713 2.022 RESID 119 (W): CA 56.441 56.441 56.507 -0.066 RESID 119 (W): CB 32.181 32.181 30.639 1.542 RESID 119 (W): H 8.102 8.102 8.586 -0.484 RESID 120 (Y): N 119.365 119.365 122.610 -3.245 RESID 120 (Y): HA 4.855 4.855 4.838 0.017 RESID 120 (Y): C 179.683 179.683 174.678 5.005 RESID 120 (Y): CA 56.427 56.427 57.394 -0.967 RESID 120 (Y): CB 40.788 40.788 40.623 0.165 RESID 120 (Y): H 9.495 9.495 9.298 0.197 RESID 121 (I): N 111.471 111.471 119.983 -8.512 RESID 121 (I): HA 5.695 5.695 5.566 0.129 RESID 121 (I): C 177.137 177.137 175.155 1.982 RESID 121 (I): CA 58.266 58.266 59.162 -0.896 RESID 121 (I): CB 43.191 43.191 41.469 1.722 RESID 121 (I): H 8.338 8.338 8.471 -0.133 RESID 122 (T): N 116.120 116.120 121.580 -5.460 RESID 122 (T): HA 4.493 4.493 4.680 -0.187 RESID 122 (T): C 180.251 180.251 172.771 7.480 RESID 122 (T): CA 61.437 61.437 61.568 -0.131 RESID 122 (T): CB 71.892 71.892 71.548 0.344 RESID 122 (T): H 7.796 7.796 8.319 -0.523 RESID 123 (V): N 128.072 128.072 127.002 1.070 RESID 123 (V): HA 4.272 4.272 4.461 -0.189 RESID 123 (V): C 178.576 178.576 174.923 3.653 RESID 123 (V): CA 62.958 62.958 61.116 1.842 RESID 123 (V): CB 32.032 32.032 32.514 -0.482 RESID 123 (V): H 9.009 9.009 8.531 0.478 RESID 124 (M): N 127.234 127.234 128.286 -1.052 RESID 124 (M): HA 5.053 5.053 4.887 0.166 RESID 124 (M): CA 50.145 50.145 51.070 -0.925 RESID 124 (M): CB 33.625 33.625 33.432 0.193 RESID 124 (M): H 8.799 8.799 8.181 0.618 RESID 125 (P): HA 4.891 4.891 4.671 0.220 RESID 125 (P): C 174.594 174.594 176.168 -1.574 RESID 125 (P): CA 61.564 61.564 62.016 -0.452 RESID 125 (P): CB 31.310 31.310 32.559 -1.249 RESID 126 (C): N 119.444 119.444 122.021 -2.577 RESID 126 (C): HA 5.131 5.131 4.618 0.513 RESID 126 (C): C 177.425 177.425 175.671 1.754 RESID 126 (C): CA 53.556 53.556 59.227 -5.671 RESID 126 (C): CB 38.277 38.277 27.812 10.465 RESID 126 (C): H 8.355 8.355 8.634 -0.279 RESID 127 (S): N 117.888 117.888 116.113 1.775 RESID 127 (S): HA 4.382 4.382 4.369 0.013 RESID 127 (S): C 178.499 178.499 175.049 3.450 RESID 127 (S): CA 59.179 59.179 58.435 0.744 RESID 127 (S): CB 63.503 63.503 63.867 -0.365 RESID 127 (S): H 8.255 8.255 8.522 -0.267 RESID 128 (I): N 125.176 125.176 126.518 -1.342 RESID 128 (I): HA 3.988 3.988 3.814 0.174 RESID 128 (I): C 176.825 176.825 177.360 -0.535 RESID 128 (I): CA 63.307 63.307 63.173 0.134 RESID 128 (I): CB 37.625 37.625 37.505 0.120 RESID 128 (I): H 8.727 8.727 8.579 0.148 RESID 129 (G): N 114.581 114.581 114.713 -0.132 RESID 129 (G): C 178.928 178.928 174.153 4.775 RESID 129 (G): CA 44.884 44.884 44.960 -0.076 RESID 129 (G): H 8.888 8.888 8.480 0.408 RESID 130 (T): N 110.279 110.279 112.151 -1.872 RESID 130 (T): HA 5.294 5.294 5.245 0.049 RESID 130 (T): C 180.377 180.377 172.810 7.567 RESID 130 (T): CA 60.262 60.262 60.021 0.241 RESID 130 (T): CB 72.701 72.701 72.143 0.558 RESID 130 (T): H 8.132 8.132 7.881 0.251 RESID 131 (K): N 117.394 117.394 118.255 -0.861 RESID 131 (K): HA 4.829 4.829 5.198 -0.369 RESID 131 (K): C 179.939 179.939 174.464 5.475 RESID 131 (K): CA 54.053 54.053 54.517 -0.464 RESID 131 (K): CB 35.945 35.945 36.313 -0.368 RESID 131 (K): H 9.579 9.579 9.098 0.481 RESID 132 (F): N 123.518 123.518 123.348 0.170 RESID 132 (F): HA 4.393 4.393 4.762 -0.369 RESID 132 (F): C 178.908 178.908 174.965 3.943 RESID 132 (F): CA 59.926 59.926 58.714 1.212 RESID 132 (F): CB 39.295 39.295 40.799 -1.504 RESID 132 (F): H 9.347 9.347 8.909 0.438 RESID 133 (D): N 130.494 130.494 127.060 3.434 RESID 133 (D): HA 4.976 4.976 5.012 -0.036 RESID 133 (D): CA 49.851 49.851 50.339 -0.488 RESID 133 (D): CB 43.416 43.416 43.167 0.249 RESID 133 (D): H 8.091 8.091 8.226 -0.135 RESID 134 (P): HA 4.077 4.077 4.543 -0.466 RESID 134 (P): C 176.646 176.646 176.910 -0.264 RESID 134 (P): CA 63.636 63.636 65.008 -1.373 RESID 134 (P): CB 32.800 32.800 32.132 0.668 RESID 135 (I): N 118.026 118.026 116.890 1.136 RESID 135 (I): HA 3.900 3.900 4.024 -0.124 RESID 135 (I): C 175.842 175.842 177.610 -1.768 RESID 135 (I): CA 63.390 63.390 62.188 1.202 RESID 135 (I): CB 35.916 35.916 37.367 -1.450 RESID 135 (I): H 7.844 7.844 7.519 0.325 RESID 136 (S): N 113.845 113.845 114.527 -0.682 RESID 136 (S): HA 4.144 4.144 4.208 -0.064 RESID 136 (S): C 178.752 178.752 174.469 4.283 RESID 136 (S): CA 59.461 59.461 60.416 -0.955 RESID 136 (S): CB 63.840 63.840 63.651 0.189 RESID 136 (S): H 7.779 7.779 9.019 -1.240 RESID 137 (R): N 116.720 116.720 115.670 1.050 RESID 137 (R): HA 3.231 3.231 3.914 -0.683 RESID 137 (R): C 180.002 180.002 174.029 5.973 RESID 137 (R): CA 57.110 57.110 56.816 0.294 RESID 137 (R): CB 26.203 26.203 27.316 -1.113 RESID 137 (R): H 7.935 7.935 8.106 -0.171 RESID 138 (N): N 113.845 113.845 112.794 1.051 RESID 138 (N): HA 4.701 4.701 4.634 0.067 RESID 138 (N): C 179.580 179.580 171.842 7.738 RESID 138 (N): CA 50.812 50.812 51.866 -1.054 RESID 138 (N): CB 41.745 41.745 40.779 0.966 RESID 138 (N): H 6.857 6.857 7.003 -0.146 RESID 139 (C): N 120.168 120.168 118.085 2.083 RESID 139 (C): HA 5.220 5.220 5.125 0.095 RESID 139 (C): C 178.616 178.616 175.261 3.355 RESID 139 (C): CA 56.188 56.188 58.110 -1.922 RESID 139 (C): CB 40.808 40.808 26.693 14.115 RESID 139 (C): H 8.519 8.519 8.503 0.016 RESID 140 (V): N 119.928 119.928 121.192 -1.264 RESID 140 (V): HA 4.667 4.667 4.605 0.062 RESID 140 (V): C 178.299 178.299 174.307 3.992 RESID 140 (V): CA 59.138 59.138 59.627 -0.489 RESID 140 (V): CB 35.402 35.402 33.493 1.909 RESID 140 (V): H 9.531 9.531 9.141 0.390 RESID 141 (L): N 121.749 121.749 122.695 -0.946 RESID 141 (L): HA 4.009 4.009 4.256 -0.247 RESID 141 (L): C 176.847 176.847 176.136 0.711 RESID 141 (L): CA 56.842 56.842 55.863 0.979 RESID 141 (L): CB 42.202 42.202 42.033 0.169 RESID 141 (L): H 8.363 8.363 8.458 -0.095 RESID 142 (D): N 123.416 123.416 128.731 -5.315 RESID 142 (D): HA 4.627 4.627 4.735 -0.108 RESID 142 (D): C 179.175 179.175 174.679 4.496 RESID 142 (D): CA 53.044 53.044 53.626 -0.582 RESID 142 (D): CB 40.741 40.741 40.914 -0.173 RESID 142 (D): H 8.271 8.271 8.289 -0.018 N HA C CA CB H RESID 77 (L): -0.175 0.086 -1.329 0.866 -0.191 0.198 RESID 78 (G): -2.372 ----- 4.382 -0.274 ----- -0.047 RESID 79 (S): -1.294 0.535 6.615 -2.203 0.758 -0.126 RESID 80 (D): 3.368 -0.401 3.099 0.647 -0.918 0.578 RESID 81 (L): -1.524 -0.249 3.271 0.616 -3.037 -0.040 RESID 82 (I): -3.263 -0.151 2.122 -0.590 1.406 -0.351 RESID 83 (V): -1.466 -0.288 5.476 -0.685 0.038 -0.607 RESID 84 (H): -1.915 0.353 3.818 -0.595 0.705 0.004 RESID 85 (E): -1.487 0.265 -0.104 0.829 1.224 -0.281 RESID 86 (G): 5.548 ----- 3.223 1.496 ----- 0.371 RESID 87 (G): 2.787 ----- 4.889 -0.147 ----- 0.177 RESID 88 (K): -1.526 -0.046 2.356 0.874 1.719 0.149 RESID 89 (T): -1.917 0.005 6.207 -0.363 2.444 -0.332 RESID 90 (Y): -2.424 0.003 4.162 -0.843 -0.030 -0.228 RESID 91 (H): 0.948 -0.152 3.663 -0.621 -3.009 0.395 RESID 92 (V): -4.288 0.102 6.269 -1.407 1.051 -0.577 RESID 93 (V): -4.657 -0.690 3.398 0.173 -0.614 -0.239 RESID 94 (C): -4.243 -0.268 ----- -4.745 15.471 -0.268 RESID 95 (H): ----- 0.018 5.808 -1.764 0.760 ----- RESID 96 (E): -1.758 0.074 3.160 -1.028 0.021 -0.380 RESID 97 (E): 2.008 -0.213 0.022 1.429 -0.066 0.584 RESID 98 (G): 0.155 ----- ----- -0.113 ----- 0.296 RESID 99 (P): ----- -0.035 0.655 0.492 0.633 ----- RESID 100 (I): 1.733 -0.145 ----- 1.638 0.916 0.802 RESID 101 (P): ----- -0.455 1.185 0.096 -1.240 ----- RESID 102 (H): 3.399 -0.099 ----- -1.678 -0.122 -0.049 RESID 103 (P): ----- 0.057 ----- -0.937 0.257 ----- RESID 104 (G): 0.160 ----- 6.522 0.456 ----- 2.654 RESID 105 (N): 1.784 -0.078 2.506 0.827 -0.961 -0.897 RESID 106 (V): 5.368 0.771 2.442 -1.298 0.342 0.182 RESID 107 (H): -1.118 -0.115 5.363 0.083 -1.646 0.927 RESID 108 (K): 2.261 0.338 6.955 -0.730 2.324 -0.148 RESID 109 (Y): -2.789 -0.337 8.735 0.579 -3.118 -0.116 RESID 110 (I): 1.848 0.069 4.074 -0.206 -0.807 -0.237 RESID 111 (I): -2.056 -0.172 1.048 0.586 0.926 0.324 RESID 112 (C): 0.158 0.218 3.816 -1.236 16.639 -0.292 RESID 113 (S): 0.210 0.004 9.995 0.350 -0.775 0.147 RESID 114 (K): -3.355 0.625 0.513 0.426 1.919 -0.256 RESID 115 (S): -5.298 -0.099 3.287 -0.394 0.183 -0.312 RESID 116 (G): 1.545 ----- 3.698 0.144 ----- 0.641 RESID 117 (S): 2.118 -0.335 6.288 0.297 -0.188 0.467 RESID 118 (L): -1.580 -0.072 3.452 0.450 -0.130 -0.550 RESID 119 (W): -4.333 0.170 2.022 -0.066 1.542 -0.484 RESID 120 (Y): -3.245 0.017 5.005 -0.967 0.165 0.197 RESID 121 (I): -8.512 0.129 1.982 -0.896 1.722 -0.133 RESID 122 (T): -5.460 -0.187 7.480 -0.131 0.344 -0.523 RESID 123 (V): 1.070 -0.189 3.653 1.842 -0.482 0.478 RESID 124 (M): -1.052 0.166 ----- -0.925 0.193 0.618 RESID 125 (P): ----- 0.220 -1.574 -0.452 -1.249 ----- RESID 126 (C): -2.577 0.513 1.754 -5.671 10.465 -0.279 RESID 127 (S): 1.775 0.013 3.450 0.744 -0.365 -0.267 RESID 128 (I): -1.342 0.174 -0.535 0.134 0.120 0.148 RESID 129 (G): -0.132 ----- 4.775 -0.076 ----- 0.408 RESID 130 (T): -1.872 0.049 7.567 0.241 0.558 0.251 RESID 131 (K): -0.861 -0.369 5.475 -0.464 -0.368 0.481 RESID 132 (F): 0.170 -0.369 3.943 1.212 -1.504 0.438 RESID 133 (D): 3.434 -0.036 ----- -0.488 0.249 -0.135 RESID 134 (P): ----- -0.466 -0.264 -1.373 0.668 ----- RESID 135 (I): 1.136 -0.124 -1.768 1.202 -1.450 0.325 RESID 136 (S): -0.682 -0.064 4.283 -0.955 0.189 -1.240 RESID 137 (R): 1.050 -0.683 5.973 0.294 -1.113 -0.171 RESID 138 (N): 1.051 0.067 7.738 -1.054 0.966 -0.146 RESID 139 (C): 2.083 0.095 3.355 -1.922 14.115 0.016 RESID 140 (V): -1.264 0.062 3.992 -0.489 1.909 0.390 RESID 141 (L): -0.946 -0.247 0.711 0.979 0.169 -0.095 RESID 142 (D): -5.315 -0.108 4.496 -0.582 -0.173 -0.018 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 60 Average Difference: 0.682 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 74 Average Difference: -0.040 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 4.410 ppm Count: 60 Average Difference: -3.581 +/- 2.596 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 67 Average Difference: 0.263 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 3.886 ppm Count: 60 Average Difference: -0.987 +/- 3.790 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 60 Average Difference: -0.047 +/- 0.537 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.598 -0.077 RESID 76 (P): C 176.427 176.427 176.206 0.221 RESID 76 (P): CA 63.057 63.057 62.819 0.238 RESID 76 (P): CB 32.361 32.361 32.349 0.012 RESID 77 (L): N 122.647 122.647 122.715 -0.068 RESID 77 (L): HA 4.429 4.429 4.611 -0.182 RESID 77 (L): C 175.532 175.532 176.939 -1.407 RESID 77 (L): CA 55.650 55.650 53.745 1.905 RESID 77 (L): CB 42.341 42.341 44.723 -2.382 RESID 77 (L): H 8.571 8.571 8.132 0.439 RESID 78 (G): N 110.072 110.072 106.405 3.667 RESID 78 (G): C 179.395 179.395 175.405 3.990 RESID 78 (G): CA 45.270 45.270 45.412 -0.142 RESID 78 (G): H 8.483 8.483 8.540 -0.057 RESID 79 (S): N 115.122 115.122 116.067 -0.945 RESID 79 (S): HA 4.549 4.549 3.920 0.629 RESID 79 (S): C 179.859 179.859 173.493 6.366 RESID 79 (S): CA 58.151 58.151 59.738 -1.587 RESID 79 (S): CB 64.330 64.330 63.380 0.950 RESID 79 (S): H 8.151 8.151 8.065 0.087 RESID 80 (D): N 122.779 122.779 120.023 2.756 RESID 80 (D): HA 4.753 4.753 5.195 -0.442 RESID 80 (D): C 178.137 178.137 174.786 3.351 RESID 80 (D): CA 54.028 54.028 53.189 0.839 RESID 80 (D): CB 41.202 41.202 42.235 -1.033 RESID 80 (D): H 8.294 8.294 7.870 0.424 RESID 81 (L): N 125.106 125.106 126.362 -1.256 RESID 81 (L): HA 4.483 4.483 4.775 -0.292 RESID 81 (L): C 178.326 178.326 174.736 3.590 RESID 81 (L): CA 54.110 54.110 53.113 0.997 RESID 81 (L): CB 42.090 42.090 44.368 -2.278 RESID 81 (L): H 8.532 8.532 8.800 -0.268 RESID 82 (I): N 120.036 120.036 125.191 -5.155 RESID 82 (I): HA 4.820 4.820 4.618 0.202 RESID 82 (I): C 177.782 177.782 175.726 2.056 RESID 82 (I): CA 59.174 59.174 60.183 -1.009 RESID 82 (I): CB 40.919 40.919 39.209 1.710 RESID 82 (I): H 7.848 7.848 8.310 -0.462 RESID 83 (V): N 119.733 119.733 120.448 -0.715 RESID 83 (V): HA 4.430 4.430 4.669 -0.239 RESID 83 (V): C 179.809 179.809 174.032 5.777 RESID 83 (V): CA 59.453 59.453 59.243 0.209 RESID 83 (V): CB 35.153 35.153 35.834 -0.681 RESID 83 (V): H 8.511 8.511 9.058 -0.547 RESID 84 (H): N 122.907 122.907 120.971 1.936 RESID 84 (H): HA 5.560 5.560 5.654 -0.094 RESID 84 (H): C 178.593 178.593 175.245 3.348 RESID 84 (H): CA 54.577 54.577 55.327 -0.750 RESID 84 (H): CB 30.967 30.967 31.152 -0.185 RESID 84 (H): H 8.908 8.908 8.599 0.309 RESID 85 (E): N 124.766 124.766 125.452 -0.686 RESID 85 (E): HA 4.766 4.766 4.461 0.305 RESID 85 (E): C 176.641 176.641 177.049 -0.408 RESID 85 (E): CA 56.372 56.372 55.087 1.285 RESID 85 (E): CB 32.921 32.921 29.578 3.342 RESID 85 (E): H 8.979 8.979 9.216 -0.237 RESID 86 (G): N 119.987 119.987 114.111 5.876 RESID 86 (G): C 178.249 178.249 174.750 3.499 RESID 86 (G): CA 47.276 47.276 45.386 1.890 RESID 86 (G): H 9.540 9.540 9.191 0.349 RESID 87 (G): N 108.242 108.242 104.477 3.765 RESID 87 (G): C 179.578 179.578 174.884 4.694 RESID 87 (G): CA 44.941 44.941 44.916 0.025 RESID 87 (G): H 8.920 8.920 8.411 0.509 RESID 88 (K): N 121.010 121.010 123.406 -2.396 RESID 88 (K): HA 4.618 4.618 4.672 -0.054 RESID 88 (K): C 178.241 178.241 175.665 2.576 RESID 88 (K): CA 54.917 54.917 55.056 -0.139 RESID 88 (K): CB 35.152 35.152 33.436 1.716 RESID 88 (K): H 7.858 7.858 7.792 0.066 RESID 89 (T): N 117.172 117.172 115.613 1.559 RESID 89 (T): HA 4.691 4.691 4.963 -0.272 RESID 89 (T): C 180.192 180.192 174.280 5.912 RESID 89 (T): CA 61.646 61.646 61.433 0.213 RESID 89 (T): CB 70.339 70.339 68.592 1.747 RESID 89 (T): H 8.230 8.230 8.283 -0.053 RESID 90 (Y): N 123.521 123.521 125.319 -1.798 RESID 90 (Y): HA 4.679 4.679 4.800 -0.121 RESID 90 (Y): C 179.282 179.282 174.816 4.466 RESID 90 (Y): CA 56.407 56.407 56.752 -0.345 RESID 90 (Y): CB 40.972 40.972 42.353 -1.381 RESID 90 (Y): H 8.927 8.927 9.119 -0.192 RESID 91 (H): N 120.999 120.999 121.491 -0.492 RESID 91 (H): HA 5.086 5.086 4.709 0.377 RESID 91 (H): C 178.719 178.719 174.568 4.151 RESID 91 (H): CA 54.983 54.983 56.114 -1.131 RESID 91 (H): CB 29.492 29.492 31.393 -1.901 RESID 91 (H): H 8.987 8.987 8.713 0.274 RESID 92 (V): N 120.849 120.849 123.847 -2.998 RESID 92 (V): HA 4.400 4.400 4.280 0.120 RESID 92 (V): C 180.110 180.110 173.953 6.157 RESID 92 (V): CA 60.160 60.160 60.872 -0.712 RESID 92 (V): CB 34.543 34.543 33.296 1.247 RESID 92 (V): H 8.677 8.677 8.921 -0.244 RESID 93 (V): N 121.626 121.626 126.065 -4.439 RESID 93 (V): HA 4.181 4.181 4.935 -0.754 RESID 93 (V): C 178.555 178.555 175.148 3.407 RESID 93 (V): CA 60.547 60.547 59.724 0.823 RESID 93 (V): CB 34.275 34.275 34.394 -0.119 RESID 93 (V): H 7.997 7.997 8.280 -0.283 RESID 94 (C): N 123.035 123.035 126.578 -3.543 RESID 94 (C): HA 4.393 4.393 4.769 -0.376 RESID 94 (C): CA 53.491 53.491 58.419 -4.928 RESID 94 (C): CB 41.492 41.492 26.443 15.049 RESID 94 (C): H 7.890 7.890 8.307 -0.417 RESID 95 (H): HA 4.433 4.433 4.398 0.035 RESID 95 (H): C 179.991 179.991 174.213 5.778 RESID 95 (H): CA 55.411 55.411 56.939 -1.528 RESID 95 (H): CB 31.275 31.275 30.718 0.557 RESID 96 (E): N 117.019 117.019 118.840 -1.821 RESID 96 (E): HA 4.841 4.841 4.747 0.094 RESID 96 (E): C 178.360 178.360 174.997 3.363 RESID 96 (E): CA 54.440 54.440 55.208 -0.768 RESID 96 (E): CB 32.505 32.505 32.522 -0.017 RESID 96 (E): H 7.623 7.623 8.135 -0.512 RESID 97 (E): N 121.779 121.779 120.773 1.006 RESID 97 (E): HA 4.443 4.443 4.451 -0.008 RESID 97 (E): C 176.658 176.658 176.242 0.416 RESID 97 (E): CA 57.932 57.932 56.766 1.166 RESID 97 (E): CB 30.651 30.651 30.334 0.317 RESID 97 (E): H 9.280 9.280 8.792 0.488 RESID 98 (G): N 109.900 109.900 110.942 -1.042 RESID 98 (G): CA 44.276 44.276 44.314 -0.038 RESID 98 (G): H 8.745 8.745 8.668 0.077 RESID 99 (P): HA 5.669 5.669 5.467 0.202 RESID 99 (P): C 176.795 176.795 176.155 0.640 RESID 99 (P): CA 62.571 62.571 62.388 0.183 RESID 99 (P): CB 33.687 33.687 32.606 1.081 RESID 100 (I): N 118.686 118.686 118.587 0.099 RESID 100 (I): HA 4.907 4.907 5.117 -0.210 RESID 100 (I): CA 59.206 59.206 57.642 1.564 RESID 100 (I): CB 40.104 40.104 39.439 0.665 RESID 100 (I): H 9.748 9.748 8.996 0.752 RESID 101 (P): HA 4.131 4.131 4.627 -0.496 RESID 101 (P): C 177.525 177.525 176.304 1.221 RESID 101 (P): CA 63.083 63.083 62.982 0.101 RESID 101 (P): CB 31.670 31.670 33.048 -1.378 RESID 102 (H): N 123.222 123.222 119.605 3.617 RESID 102 (H): HA 4.588 4.588 4.765 -0.177 RESID 102 (H): CA 52.564 52.564 54.301 -1.737 RESID 102 (H): CB 31.870 31.870 32.457 -0.587 RESID 102 (H): H 8.717 8.717 8.599 0.118 RESID 103 (P): HA 4.281 4.281 4.279 0.002 RESID 103 (P): CA 63.475 63.475 64.820 -1.345 RESID 103 (P): CB 31.986 31.986 32.151 -0.165 RESID 104 (G): N 106.530 106.530 107.563 -1.033 RESID 104 (G): C 180.058 180.058 174.099 5.959 RESID 104 (G): CA 44.711 44.711 45.793 -1.082 RESID 104 (G): H 9.682 9.682 8.149 1.533 RESID 105 (N): N 118.099 118.099 119.152 -1.053 RESID 105 (N): HA 4.676 4.676 4.892 -0.216 RESID 105 (N): C 178.082 178.082 175.598 2.484 RESID 105 (N): CA 53.234 53.234 52.005 1.229 RESID 105 (N): CB 39.173 39.173 39.543 -0.370 RESID 105 (N): H 6.870 6.870 7.706 -0.836 RESID 106 (V): N 123.752 123.752 122.969 0.783 RESID 106 (V): HA 4.579 4.579 3.757 0.822 RESID 106 (V): C 178.463 178.463 177.328 1.135 RESID 106 (V): CA 63.313 63.313 65.126 -1.813 RESID 106 (V): CB 31.612 31.612 31.750 -0.138 RESID 106 (V): H 8.774 8.774 9.098 -0.324 RESID 107 (H): N 116.712 116.712 117.895 -1.183 RESID 107 (H): HA 4.590 4.590 4.618 -0.028 RESID 107 (H): C 180.421 180.421 174.913 5.508 RESID 107 (H): CA 56.649 56.649 57.702 -1.053 RESID 107 (H): CB 27.754 27.754 29.294 -1.540 RESID 107 (H): H 9.171 9.171 8.531 0.640 RESID 108 (K): N 119.379 119.379 116.722 2.657 RESID 108 (K): HA 5.118 5.118 4.917 0.201 RESID 108 (K): C 181.487 181.487 174.664 6.823 RESID 108 (K): CA 54.558 54.558 54.919 -0.361 RESID 108 (K): CB 39.349 39.349 36.848 2.501 RESID 108 (K): H 7.627 7.627 7.626 0.001 RESID 109 (Y): N 114.203 114.203 117.500 -3.297 RESID 109 (Y): HA 4.577 4.577 4.809 -0.232 RESID 109 (Y): C 181.588 181.588 172.761 8.827 RESID 109 (Y): CA 56.367 56.367 55.948 0.419 RESID 109 (Y): CB 37.795 37.795 40.903 -3.108 RESID 109 (Y): H 9.006 9.006 9.130 -0.124 RESID 110 (I): N 119.840 119.840 118.177 1.663 RESID 110 (I): HA 4.685 4.685 4.743 -0.058 RESID 110 (I): C 178.917 178.917 174.906 4.011 RESID 110 (I): CA 59.240 59.240 59.268 -0.028 RESID 110 (I): CB 41.230 41.230 41.673 -0.443 RESID 110 (I): H 8.764 8.764 9.114 -0.350 RESID 111 (I): N 124.346 124.346 126.730 -2.384 RESID 111 (I): HA 4.332 4.332 4.460 -0.128 RESID 111 (I): C 175.896 175.896 174.791 1.105 RESID 111 (I): CA 60.701 60.701 60.277 0.424 RESID 111 (I): CB 39.513 39.513 38.292 1.221 RESID 111 (I): H 9.032 9.032 8.623 0.409 RESID 112 (C): N 128.772 128.772 128.822 -0.050 RESID 112 (C): HA 5.081 5.081 5.322 -0.241 RESID 112 (C): C 178.268 178.268 174.427 3.841 RESID 112 (C): CA 57.242 57.242 57.741 -0.499 RESID 112 (C): CB 43.955 43.955 28.061 15.894 RESID 112 (C): H 8.517 8.517 8.575 -0.058 RESID 113 (S): N 120.988 120.988 119.849 1.139 RESID 113 (S): HA 4.996 4.996 4.982 0.014 RESID 113 (S): C 182.750 182.750 172.304 10.446 RESID 113 (S): CA 57.517 57.517 56.664 0.853 RESID 113 (S): CB 65.528 65.528 65.850 -0.322 RESID 113 (S): H 9.361 9.361 9.464 -0.103 RESID 114 (K): N 123.657 123.657 123.645 0.012 RESID 114 (K): HA 4.604 4.604 4.135 0.469 RESID 114 (K): C 176.524 176.524 176.228 0.296 RESID 114 (K): CA 54.862 54.862 55.012 -0.150 RESID 114 (K): CB 34.383 34.383 33.275 1.108 RESID 114 (K): H 8.899 8.899 8.596 0.303 RESID 115 (S): N 119.515 119.515 124.388 -4.873 RESID 115 (S): HA 4.589 4.589 4.696 -0.107 RESID 115 (S): C 178.064 178.064 174.764 3.300 RESID 115 (S): CA 56.468 56.468 57.550 -1.082 RESID 115 (S): CB 63.236 63.236 61.910 1.327 RESID 115 (S): H 8.560 8.560 9.043 -0.483 RESID 116 (G): N 118.606 118.606 114.397 4.209 RESID 116 (G): C 178.577 178.577 174.602 3.975 RESID 116 (G): CA 46.947 46.947 46.350 0.597 RESID 116 (G): H 9.067 9.067 7.889 1.178 RESID 117 (S): N 121.443 121.443 118.835 2.608 RESID 117 (S): HA 4.310 4.310 4.652 -0.342 RESID 117 (S): C 180.107 180.107 173.227 6.880 RESID 117 (S): CA 58.416 58.416 58.069 0.347 RESID 117 (S): CB 63.758 63.758 64.394 -0.636 RESID 117 (S): H 8.908 8.908 8.316 0.592 RESID 118 (L): N 123.028 123.028 124.014 -0.986 RESID 118 (L): HA 4.586 4.586 4.725 -0.139 RESID 118 (L): C 177.894 177.894 174.048 3.846 RESID 118 (L): CA 54.117 54.117 54.170 -0.053 RESID 118 (L): CB 44.230 44.230 44.128 0.102 RESID 118 (L): H 7.763 7.763 7.260 0.503 RESID 119 (W): N 120.523 120.523 126.470 -5.947 RESID 119 (W): HA 5.218 5.218 5.157 0.061 RESID 119 (W): C 177.735 177.735 176.117 1.618 RESID 119 (W): CA 56.441 56.441 56.710 -0.269 RESID 119 (W): CB 32.181 32.181 30.230 1.951 RESID 119 (W): H 8.102 8.102 8.681 -0.579 RESID 120 (Y): N 119.365 119.365 123.797 -4.432 RESID 120 (Y): HA 4.855 4.855 4.784 0.071 RESID 120 (Y): C 179.683 179.683 175.213 4.470 RESID 120 (Y): CA 56.427 56.427 57.848 -1.421 RESID 120 (Y): CB 40.788 40.788 40.092 0.696 RESID 120 (Y): H 9.495 9.495 9.332 0.163 RESID 121 (I): N 111.471 111.471 120.053 -8.582 RESID 121 (I): HA 5.695 5.695 5.644 0.051 RESID 121 (I): C 177.137 177.137 175.639 1.498 RESID 121 (I): CA 58.266 58.266 58.245 0.021 RESID 121 (I): CB 43.191 43.191 41.937 1.254 RESID 121 (I): H 8.338 8.338 8.542 -0.204 RESID 122 (T): N 116.120 116.120 118.983 -2.863 RESID 122 (T): HA 4.493 4.493 4.533 -0.040 RESID 122 (T): C 180.251 180.251 172.400 7.851 RESID 122 (T): CA 61.437 61.437 62.053 -0.616 RESID 122 (T): CB 71.892 71.892 70.909 0.983 RESID 122 (T): H 7.796 7.796 8.563 -0.767 RESID 123 (V): N 128.072 128.072 127.295 0.777 RESID 123 (V): HA 4.272 4.272 4.592 -0.320 RESID 123 (V): C 178.576 178.576 174.526 4.050 RESID 123 (V): CA 62.958 62.958 60.484 2.474 RESID 123 (V): CB 32.032 32.032 32.702 -0.670 RESID 123 (V): H 9.009 9.009 8.646 0.363 RESID 124 (M): N 127.234 127.234 128.541 -1.307 RESID 124 (M): HA 5.053 5.053 4.902 0.151 RESID 124 (M): CA 50.145 50.145 51.300 -1.155 RESID 124 (M): CB 33.625 33.625 34.777 -1.152 RESID 124 (M): H 8.799 8.799 8.618 0.181 RESID 125 (P): HA 4.891 4.891 4.697 0.194 RESID 125 (P): C 174.594 174.594 176.073 -1.479 RESID 125 (P): CA 61.564 61.564 61.970 -0.406 RESID 125 (P): CB 31.310 31.310 32.342 -1.032 RESID 126 (C): N 119.444 119.444 122.102 -2.658 RESID 126 (C): HA 5.131 5.131 4.544 0.587 RESID 126 (C): C 177.425 177.425 175.716 1.709 RESID 126 (C): CA 53.556 53.556 58.781 -5.224 RESID 126 (C): CB 38.277 38.277 28.391 9.886 RESID 126 (C): H 8.355 8.355 8.496 -0.141 RESID 127 (S): N 117.888 117.888 115.078 2.810 RESID 127 (S): HA 4.382 4.382 4.427 -0.045 RESID 127 (S): C 178.499 178.499 174.922 3.577 RESID 127 (S): CA 59.179 59.179 58.297 0.882 RESID 127 (S): CB 63.503 63.503 63.832 -0.329 RESID 127 (S): H 8.255 8.255 8.541 -0.286 RESID 128 (I): N 125.176 125.176 124.613 0.563 RESID 128 (I): HA 3.988 3.988 4.101 -0.113 RESID 128 (I): C 176.825 176.825 177.574 -0.749 RESID 128 (I): CA 63.307 63.307 63.163 0.144 RESID 128 (I): CB 37.625 37.625 37.326 0.299 RESID 128 (I): H 8.727 8.727 8.658 0.069 RESID 129 (G): N 114.581 114.581 116.140 -1.559 RESID 129 (G): C 178.928 178.928 174.066 4.862 RESID 129 (G): CA 44.884 44.884 45.098 -0.214 RESID 129 (G): H 8.888 8.888 8.751 0.137 RESID 130 (T): N 110.279 110.279 114.451 -4.172 RESID 130 (T): HA 5.294 5.294 5.299 -0.005 RESID 130 (T): C 180.377 180.377 173.428 6.949 RESID 130 (T): CA 60.262 60.262 60.462 -0.200 RESID 130 (T): CB 72.701 72.701 71.684 1.017 RESID 130 (T): H 8.132 8.132 7.948 0.184 RESID 131 (K): N 117.394 117.394 120.120 -2.726 RESID 131 (K): HA 4.829 4.829 5.014 -0.185 RESID 131 (K): C 179.939 179.939 174.687 5.252 RESID 131 (K): CA 54.053 54.053 54.255 -0.202 RESID 131 (K): CB 35.945 35.945 35.733 0.212 RESID 131 (K): H 9.579 9.579 9.166 0.413 RESID 132 (F): N 123.518 123.518 123.984 -0.466 RESID 132 (F): HA 4.393 4.393 4.783 -0.390 RESID 132 (F): C 178.908 178.908 174.921 3.987 RESID 132 (F): CA 59.926 59.926 58.554 1.372 RESID 132 (F): CB 39.295 39.295 40.550 -1.255 RESID 132 (F): H 9.347 9.347 8.727 0.620 RESID 133 (D): N 130.494 130.494 127.411 3.083 RESID 133 (D): HA 4.976 4.976 4.977 -0.001 RESID 133 (D): CA 49.851 49.851 50.406 -0.555 RESID 133 (D): CB 43.416 43.416 43.149 0.267 RESID 133 (D): H 8.091 8.091 8.228 -0.137 RESID 134 (P): HA 4.077 4.077 4.482 -0.405 RESID 134 (P): C 176.646 176.646 177.635 -0.989 RESID 134 (P): CA 63.636 63.636 65.070 -1.433 RESID 134 (P): CB 32.800 32.800 32.540 0.260 RESID 135 (I): N 118.026 118.026 117.643 0.383 RESID 135 (I): HA 3.900 3.900 3.950 -0.050 RESID 135 (I): C 175.842 175.842 178.188 -2.346 RESID 135 (I): CA 63.390 63.390 63.289 0.101 RESID 135 (I): CB 35.916 35.916 37.881 -1.965 RESID 135 (I): H 7.844 7.844 7.539 0.305 RESID 136 (S): N 113.845 113.845 115.699 -1.854 RESID 136 (S): HA 4.144 4.144 4.221 -0.077 RESID 136 (S): C 178.752 178.752 174.837 3.915 RESID 136 (S): CA 59.461 59.461 59.715 -0.254 RESID 136 (S): CB 63.840 63.840 64.366 -0.526 RESID 136 (S): H 7.779 7.779 8.912 -1.133 RESID 137 (R): N 116.720 116.720 118.019 -1.299 RESID 137 (R): HA 3.231 3.231 3.734 -0.503 RESID 137 (R): C 180.002 180.002 173.992 6.010 RESID 137 (R): CA 57.110 57.110 56.595 0.515 RESID 137 (R): CB 26.203 26.203 27.271 -1.069 RESID 137 (R): H 7.935 7.935 7.870 0.065 RESID 138 (N): N 113.845 113.845 112.887 0.958 RESID 138 (N): HA 4.701 4.701 4.705 -0.004 RESID 138 (N): C 179.580 179.580 172.304 7.276 RESID 138 (N): CA 50.812 50.812 52.001 -1.189 RESID 138 (N): CB 41.745 41.745 40.742 1.003 RESID 138 (N): H 6.857 6.857 6.942 -0.085 RESID 139 (C): N 120.168 120.168 118.547 1.621 RESID 139 (C): HA 5.220 5.220 5.230 -0.010 RESID 139 (C): C 178.616 178.616 174.769 3.847 RESID 139 (C): CA 56.188 56.188 57.953 -1.765 RESID 139 (C): CB 40.808 40.808 26.858 13.950 RESID 139 (C): H 8.519 8.519 8.507 0.012 RESID 140 (V): N 119.928 119.928 121.240 -1.312 RESID 140 (V): HA 4.667 4.667 4.599 0.068 RESID 140 (V): C 178.299 178.299 174.677 3.622 RESID 140 (V): CA 59.138 59.138 59.815 -0.677 RESID 140 (V): CB 35.402 35.402 34.387 1.015 RESID 140 (V): H 9.531 9.531 9.275 0.256 RESID 141 (L): N 121.749 121.749 122.208 -0.459 RESID 141 (L): HA 4.009 4.009 4.324 -0.315 RESID 141 (L): C 176.847 176.847 177.088 -0.241 RESID 141 (L): CA 56.842 56.842 55.518 1.324 RESID 141 (L): CB 42.202 42.202 41.974 0.228 RESID 141 (L): H 8.363 8.363 8.577 -0.214 RESID 142 (D): N 123.416 123.416 125.884 -2.468 RESID 142 (D): HA 4.627 4.627 4.710 -0.083 RESID 142 (D): C 179.175 179.175 174.473 4.702 RESID 142 (D): CA 53.044 53.044 53.624 -0.580 RESID 142 (D): CB 40.741 40.741 40.864 -0.123 RESID 142 (D): H 8.271 8.271 8.630 -0.359 N HA C CA CB H RESID 77 (L): -0.068 -0.182 -1.407 1.905 -2.382 0.439 RESID 78 (G): 3.667 ----- 3.990 -0.142 ----- -0.057 RESID 79 (S): -0.945 0.629 6.366 -1.587 0.950 0.087 RESID 80 (D): 2.756 -0.442 3.351 0.839 -1.033 0.424 RESID 81 (L): -1.256 -0.292 3.590 0.997 -2.278 -0.268 RESID 82 (I): -5.155 0.202 2.056 -1.009 1.710 -0.462 RESID 83 (V): -0.715 -0.239 5.777 0.209 -0.681 -0.547 RESID 84 (H): 1.936 -0.094 3.348 -0.750 -0.185 0.309 RESID 85 (E): -0.686 0.305 -0.408 1.285 3.342 -0.237 RESID 86 (G): 5.876 ----- 3.499 1.890 ----- 0.349 RESID 87 (G): 3.765 ----- 4.694 0.025 ----- 0.509 RESID 88 (K): -2.396 -0.054 2.576 -0.139 1.716 0.066 RESID 89 (T): 1.559 -0.272 5.912 0.213 1.747 -0.053 RESID 90 (Y): -1.798 -0.121 4.466 -0.345 -1.381 -0.192 RESID 91 (H): -0.492 0.377 4.151 -1.131 -1.901 0.274 RESID 92 (V): -2.998 0.120 6.157 -0.712 1.247 -0.244 RESID 93 (V): -4.439 -0.754 3.407 0.823 -0.119 -0.283 RESID 94 (C): -3.543 -0.376 ----- -4.928 15.049 -0.417 RESID 95 (H): ----- 0.035 5.778 -1.528 0.557 ----- RESID 96 (E): -1.821 0.094 3.363 -0.768 -0.017 -0.512 RESID 97 (E): 1.006 -0.008 0.416 1.166 0.317 0.488 RESID 98 (G): -1.042 ----- ----- -0.038 ----- 0.077 RESID 99 (P): ----- 0.202 0.640 0.183 1.081 ----- RESID 100 (I): 0.099 -0.210 ----- 1.564 0.665 0.752 RESID 101 (P): ----- -0.496 1.221 0.101 -1.378 ----- RESID 102 (H): 3.617 -0.177 ----- -1.737 -0.587 0.118 RESID 103 (P): ----- 0.002 ----- -1.345 -0.165 ----- RESID 104 (G): -1.033 ----- 5.959 -1.082 ----- 1.533 RESID 105 (N): -1.053 -0.216 2.484 1.229 -0.370 -0.836 RESID 106 (V): 0.783 0.822 1.135 -1.813 -0.138 -0.324 RESID 107 (H): -1.183 -0.028 5.508 -1.053 -1.540 0.640 RESID 108 (K): 2.657 0.201 6.823 -0.361 2.501 0.001 RESID 109 (Y): -3.297 -0.232 8.827 0.419 -3.108 -0.124 RESID 110 (I): 1.663 -0.058 4.011 -0.028 -0.443 -0.350 RESID 111 (I): -2.384 -0.128 1.105 0.424 1.221 0.409 RESID 112 (C): -0.050 -0.241 3.841 -0.499 15.894 -0.058 RESID 113 (S): 1.139 0.014 10.446 0.853 -0.322 -0.103 RESID 114 (K): 0.012 0.469 0.296 -0.150 1.108 0.303 RESID 115 (S): -4.873 -0.107 3.300 -1.082 1.327 -0.483 RESID 116 (G): 4.209 ----- 3.975 0.597 ----- 1.178 RESID 117 (S): 2.608 -0.342 6.880 0.347 -0.636 0.592 RESID 118 (L): -0.986 -0.139 3.846 -0.053 0.102 0.503 RESID 119 (W): -5.947 0.061 1.618 -0.269 1.951 -0.579 RESID 120 (Y): -4.432 0.071 4.470 -1.421 0.696 0.163 RESID 121 (I): -8.582 0.051 1.498 0.021 1.254 -0.204 RESID 122 (T): -2.863 -0.040 7.851 -0.616 0.983 -0.767 RESID 123 (V): 0.777 -0.320 4.050 2.474 -0.670 0.363 RESID 124 (M): -1.307 0.151 ----- -1.155 -1.152 0.181 RESID 125 (P): ----- 0.194 -1.479 -0.406 -1.032 ----- RESID 126 (C): -2.658 0.587 1.709 -5.224 9.886 -0.141 RESID 127 (S): 2.810 -0.045 3.577 0.882 -0.329 -0.286 RESID 128 (I): 0.563 -0.113 -0.749 0.144 0.299 0.069 RESID 129 (G): -1.559 ----- 4.862 -0.214 ----- 0.137 RESID 130 (T): -4.172 -0.005 6.949 -0.200 1.017 0.184 RESID 131 (K): -2.726 -0.185 5.252 -0.202 0.212 0.413 RESID 132 (F): -0.466 -0.390 3.987 1.372 -1.255 0.620 RESID 133 (D): 3.083 -0.001 ----- -0.555 0.267 -0.137 RESID 134 (P): ----- -0.405 -0.989 -1.433 0.260 ----- RESID 135 (I): 0.383 -0.050 -2.346 0.101 -1.965 0.305 RESID 136 (S): -1.854 -0.077 3.915 -0.254 -0.526 -1.133 RESID 137 (R): -1.299 -0.503 6.010 0.515 -1.069 0.065 RESID 138 (N): 0.958 -0.004 7.276 -1.189 1.003 -0.085 RESID 139 (C): 1.621 -0.010 3.847 -1.765 13.950 0.012 RESID 140 (V): -1.312 0.068 3.622 -0.677 1.015 0.256 RESID 141 (L): -0.459 -0.315 -0.241 1.324 0.228 -0.214 RESID 142 (D): -2.468 -0.083 4.702 -0.580 -0.123 -0.359 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 60 Average Difference: 0.613 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 74 Average Difference: 0.001 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 4.409 ppm Count: 60 Average Difference: -3.517 +/- 2.682 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 67 Average Difference: 0.243 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 3.786 ppm Count: 60 Average Difference: -0.946 +/- 3.696 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 60 Average Difference: -0.039 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.431 0.090 RESID 76 (P): C 176.427 176.427 176.598 -0.171 RESID 76 (P): CA 63.057 63.057 63.213 -0.156 RESID 76 (P): CB 32.361 32.361 32.138 0.223 RESID 77 (L): N 122.647 122.647 124.066 -1.419 RESID 77 (L): HA 4.429 4.429 4.517 -0.088 RESID 77 (L): C 175.532 175.532 177.721 -2.189 RESID 77 (L): CA 55.650 55.650 54.219 1.431 RESID 77 (L): CB 42.341 42.341 41.935 0.406 RESID 77 (L): H 8.571 8.571 8.586 -0.015 RESID 78 (G): N 110.072 110.072 104.983 5.089 RESID 78 (G): C 179.395 179.395 175.479 3.916 RESID 78 (G): CA 45.270 45.270 45.765 -0.495 RESID 78 (G): H 8.483 8.483 8.403 0.080 RESID 79 (S): N 115.122 115.122 115.300 -0.178 RESID 79 (S): HA 4.549 4.549 4.025 0.524 RESID 79 (S): C 179.859 179.859 173.562 6.297 RESID 79 (S): CA 58.151 58.151 59.980 -1.829 RESID 79 (S): CB 64.330 64.330 63.316 1.014 RESID 79 (S): H 8.151 8.151 8.176 -0.025 RESID 80 (D): N 122.779 122.779 119.298 3.481 RESID 80 (D): HA 4.753 4.753 5.195 -0.442 RESID 80 (D): C 178.137 178.137 174.826 3.311 RESID 80 (D): CA 54.028 54.028 53.533 0.494 RESID 80 (D): CB 41.202 41.202 42.090 -0.888 RESID 80 (D): H 8.294 8.294 7.673 0.621 RESID 81 (L): N 125.106 125.106 126.549 -1.443 RESID 81 (L): HA 4.483 4.483 4.808 -0.325 RESID 81 (L): C 178.326 178.326 174.892 3.434 RESID 81 (L): CA 54.110 54.110 53.268 0.842 RESID 81 (L): CB 42.090 42.090 45.615 -3.525 RESID 81 (L): H 8.532 8.532 8.464 0.068 RESID 82 (I): N 120.036 120.036 124.844 -4.808 RESID 82 (I): HA 4.820 4.820 4.828 -0.008 RESID 82 (I): C 177.782 177.782 175.655 2.127 RESID 82 (I): CA 59.174 59.174 60.067 -0.893 RESID 82 (I): CB 40.919 40.919 39.217 1.702 RESID 82 (I): H 7.848 7.848 8.283 -0.435 RESID 83 (V): N 119.733 119.733 120.656 -0.923 RESID 83 (V): HA 4.430 4.430 4.662 -0.232 RESID 83 (V): C 179.809 179.809 173.917 5.892 RESID 83 (V): CA 59.453 59.453 59.423 0.030 RESID 83 (V): CB 35.153 35.153 35.945 -0.792 RESID 83 (V): H 8.511 8.511 8.642 -0.131 RESID 84 (H): N 122.907 122.907 120.726 2.181 RESID 84 (H): HA 5.560 5.560 5.587 -0.027 RESID 84 (H): C 178.593 178.593 174.902 3.691 RESID 84 (H): CA 54.577 54.577 55.347 -0.770 RESID 84 (H): CB 30.967 30.967 30.993 -0.026 RESID 84 (H): H 8.908 8.908 8.511 0.397 RESID 85 (E): N 124.766 124.766 125.242 -0.476 RESID 85 (E): HA 4.766 4.766 4.601 0.165 RESID 85 (E): C 176.641 176.641 177.142 -0.501 RESID 85 (E): CA 56.372 56.372 55.139 1.233 RESID 85 (E): CB 32.921 32.921 30.477 2.444 RESID 85 (E): H 8.979 8.979 9.197 -0.218 RESID 86 (G): N 119.987 119.987 114.188 5.799 RESID 86 (G): C 178.249 178.249 174.803 3.446 RESID 86 (G): CA 47.276 47.276 46.000 1.276 RESID 86 (G): H 9.540 9.540 9.108 0.432 RESID 87 (G): N 108.242 108.242 105.161 3.081 RESID 87 (G): C 179.578 179.578 175.142 4.436 RESID 87 (G): CA 44.941 44.941 45.201 -0.260 RESID 87 (G): H 8.920 8.920 8.545 0.375 RESID 88 (K): N 121.010 121.010 123.466 -2.456 RESID 88 (K): HA 4.618 4.618 4.547 0.071 RESID 88 (K): C 178.241 178.241 175.674 2.567 RESID 88 (K): CA 54.917 54.917 54.800 0.117 RESID 88 (K): CB 35.152 35.152 33.218 1.934 RESID 88 (K): H 7.858 7.858 7.802 0.056 RESID 89 (T): N 117.172 117.172 114.868 2.304 RESID 89 (T): HA 4.691 4.691 5.137 -0.446 RESID 89 (T): C 180.192 180.192 174.175 6.017 RESID 89 (T): CA 61.646 61.646 61.123 0.523 RESID 89 (T): CB 70.339 70.339 69.188 1.151 RESID 89 (T): H 8.230 8.230 8.186 0.044 RESID 90 (Y): N 123.521 123.521 124.858 -1.337 RESID 90 (Y): HA 4.679 4.679 4.812 -0.133 RESID 90 (Y): C 179.282 179.282 174.941 4.341 RESID 90 (Y): CA 56.407 56.407 56.767 -0.360 RESID 90 (Y): CB 40.972 40.972 42.520 -1.548 RESID 90 (Y): H 8.927 8.927 8.991 -0.064 RESID 91 (H): N 120.999 120.999 121.883 -0.884 RESID 91 (H): HA 5.086 5.086 4.965 0.121 RESID 91 (H): C 178.719 178.719 174.891 3.828 RESID 91 (H): CA 54.983 54.983 56.074 -1.091 RESID 91 (H): CB 29.492 29.492 31.357 -1.865 RESID 91 (H): H 8.987 8.987 8.738 0.249 RESID 92 (V): N 120.849 120.849 124.027 -3.178 RESID 92 (V): HA 4.400 4.400 4.213 0.187 RESID 92 (V): C 180.110 180.110 174.054 6.056 RESID 92 (V): CA 60.160 60.160 61.550 -1.390 RESID 92 (V): CB 34.543 34.543 33.492 1.051 RESID 92 (V): H 8.677 8.677 9.002 -0.325 RESID 93 (V): N 121.626 121.626 126.343 -4.717 RESID 93 (V): HA 4.181 4.181 4.569 -0.388 RESID 93 (V): C 178.555 178.555 175.297 3.258 RESID 93 (V): CA 60.547 60.547 59.845 0.702 RESID 93 (V): CB 34.275 34.275 34.027 0.248 RESID 93 (V): H 7.997 7.997 8.263 -0.266 RESID 94 (C): N 123.035 123.035 125.919 -2.884 RESID 94 (C): HA 4.393 4.393 4.390 0.003 RESID 94 (C): CA 53.491 53.491 58.143 -4.652 RESID 94 (C): CB 41.492 41.492 26.093 15.399 RESID 94 (C): H 7.890 7.890 8.519 -0.629 RESID 95 (H): HA 4.433 4.433 4.406 0.027 RESID 95 (H): C 179.991 179.991 174.878 5.113 RESID 95 (H): CA 55.411 55.411 57.297 -1.886 RESID 95 (H): CB 31.275 31.275 30.363 0.912 RESID 96 (E): N 117.019 117.019 117.479 -0.460 RESID 96 (E): HA 4.841 4.841 4.718 0.123 RESID 96 (E): C 178.360 178.360 174.901 3.459 RESID 96 (E): CA 54.440 54.440 55.124 -0.684 RESID 96 (E): CB 32.505 32.505 31.574 0.931 RESID 96 (E): H 7.623 7.623 7.743 -0.120 RESID 97 (E): N 121.779 121.779 120.309 1.470 RESID 97 (E): HA 4.443 4.443 4.536 -0.093 RESID 97 (E): C 176.658 176.658 176.715 -0.057 RESID 97 (E): CA 57.932 57.932 56.754 1.178 RESID 97 (E): CB 30.651 30.651 30.353 0.298 RESID 97 (E): H 9.280 9.280 8.763 0.517 RESID 98 (G): N 109.900 109.900 111.303 -1.403 RESID 98 (G): CA 44.276 44.276 44.489 -0.213 RESID 98 (G): H 8.745 8.745 8.712 0.033 RESID 99 (P): HA 5.669 5.669 5.627 0.042 RESID 99 (P): C 176.795 176.795 176.048 0.747 RESID 99 (P): CA 62.571 62.571 62.156 0.415 RESID 99 (P): CB 33.687 33.687 32.820 0.867 RESID 100 (I): N 118.686 118.686 118.331 0.355 RESID 100 (I): HA 4.907 4.907 5.087 -0.180 RESID 100 (I): CA 59.206 59.206 57.431 1.775 RESID 100 (I): CB 40.104 40.104 39.214 0.890 RESID 100 (I): H 9.748 9.748 8.906 0.842 RESID 101 (P): HA 4.131 4.131 4.628 -0.497 RESID 101 (P): C 177.525 177.525 176.360 1.165 RESID 101 (P): CA 63.083 63.083 62.896 0.187 RESID 101 (P): CB 31.670 31.670 33.154 -1.484 RESID 102 (H): N 123.222 123.222 119.385 3.837 RESID 102 (H): HA 4.588 4.588 4.742 -0.154 RESID 102 (H): CA 52.564 52.564 54.283 -1.720 RESID 102 (H): CB 31.870 31.870 32.066 -0.196 RESID 102 (H): H 8.717 8.717 8.652 0.065 RESID 103 (P): HA 4.281 4.281 4.246 0.035 RESID 103 (P): CA 63.475 63.475 64.632 -1.157 RESID 103 (P): CB 31.986 31.986 31.679 0.307 RESID 104 (G): N 106.530 106.530 104.409 2.121 RESID 104 (G): C 180.058 180.058 173.756 6.302 RESID 104 (G): CA 44.711 44.711 44.177 0.534 RESID 104 (G): H 9.682 9.682 7.930 1.752 RESID 105 (N): N 118.099 118.099 118.767 -0.668 RESID 105 (N): HA 4.676 4.676 4.837 -0.161 RESID 105 (N): C 178.082 178.082 175.189 2.893 RESID 105 (N): CA 53.234 53.234 52.707 0.527 RESID 105 (N): CB 39.173 39.173 39.004 0.169 RESID 105 (N): H 6.870 6.870 7.697 -0.827 RESID 106 (V): N 123.752 123.752 122.139 1.613 RESID 106 (V): HA 4.579 4.579 3.864 0.715 RESID 106 (V): C 178.463 178.463 176.194 2.269 RESID 106 (V): CA 63.313 63.313 65.275 -1.962 RESID 106 (V): CB 31.612 31.612 30.841 0.771 RESID 106 (V): H 8.774 8.774 8.700 0.074 RESID 107 (H): N 116.712 116.712 119.774 -3.062 RESID 107 (H): HA 4.590 4.590 4.660 -0.070 RESID 107 (H): C 180.421 180.421 174.551 5.870 RESID 107 (H): CA 56.649 56.649 56.794 -0.145 RESID 107 (H): CB 27.754 27.754 29.645 -1.891 RESID 107 (H): H 9.171 9.171 7.808 1.363 RESID 108 (K): N 119.379 119.379 117.843 1.536 RESID 108 (K): HA 5.118 5.118 4.836 0.282 RESID 108 (K): C 181.487 181.487 174.500 6.987 RESID 108 (K): CA 54.558 54.558 54.956 -0.398 RESID 108 (K): CB 39.349 39.349 36.894 2.455 RESID 108 (K): H 7.627 7.627 7.789 -0.162 RESID 109 (Y): N 114.203 114.203 117.738 -3.535 RESID 109 (Y): HA 4.577 4.577 4.905 -0.328 RESID 109 (Y): C 181.588 181.588 172.647 8.941 RESID 109 (Y): CA 56.367 56.367 55.775 0.592 RESID 109 (Y): CB 37.795 37.795 41.057 -3.263 RESID 109 (Y): H 9.006 9.006 9.119 -0.113 RESID 110 (I): N 119.840 119.840 118.678 1.162 RESID 110 (I): HA 4.685 4.685 4.674 0.011 RESID 110 (I): C 178.917 178.917 174.919 3.998 RESID 110 (I): CA 59.240 59.240 59.170 0.070 RESID 110 (I): CB 41.230 41.230 41.440 -0.210 RESID 110 (I): H 8.764 8.764 9.053 -0.289 RESID 111 (I): N 124.346 124.346 126.249 -1.903 RESID 111 (I): HA 4.332 4.332 4.335 -0.003 RESID 111 (I): C 175.896 175.896 174.958 0.938 RESID 111 (I): CA 60.701 60.701 60.272 0.429 RESID 111 (I): CB 39.513 39.513 38.225 1.288 RESID 111 (I): H 9.032 9.032 8.549 0.483 RESID 112 (C): N 128.772 128.772 128.436 0.336 RESID 112 (C): HA 5.081 5.081 4.847 0.234 RESID 112 (C): C 178.268 178.268 174.054 4.214 RESID 112 (C): CA 57.242 57.242 58.363 -1.121 RESID 112 (C): CB 43.955 43.955 27.400 16.555 RESID 112 (C): H 8.517 8.517 8.853 -0.336 RESID 113 (S): N 120.988 120.988 119.679 1.309 RESID 113 (S): HA 4.996 4.996 4.975 0.021 RESID 113 (S): C 182.750 182.750 172.476 10.274 RESID 113 (S): CA 57.517 57.517 57.194 0.322 RESID 113 (S): CB 65.528 65.528 65.504 0.024 RESID 113 (S): H 9.361 9.361 8.898 0.463 RESID 114 (K): N 123.657 123.657 127.916 -4.259 RESID 114 (K): HA 4.604 4.604 4.208 0.396 RESID 114 (K): C 176.524 176.524 176.018 0.506 RESID 114 (K): CA 54.862 54.862 54.828 0.034 RESID 114 (K): CB 34.383 34.383 33.423 0.960 RESID 114 (K): H 8.899 8.899 9.181 -0.282 RESID 115 (S): N 119.515 119.515 124.420 -4.905 RESID 115 (S): HA 4.589 4.589 4.707 -0.118 RESID 115 (S): C 178.064 178.064 174.747 3.317 RESID 115 (S): CA 56.468 56.468 57.730 -1.262 RESID 115 (S): CB 63.236 63.236 62.126 1.110 RESID 115 (S): H 8.560 8.560 8.982 -0.422 RESID 116 (G): N 118.606 118.606 116.424 2.182 RESID 116 (G): C 178.577 178.577 174.772 3.805 RESID 116 (G): CA 46.947 46.947 46.559 0.389 RESID 116 (G): H 9.067 9.067 8.057 1.010 RESID 117 (S): N 121.443 121.443 119.111 2.332 RESID 117 (S): HA 4.310 4.310 4.661 -0.351 RESID 117 (S): C 180.107 180.107 173.440 6.667 RESID 117 (S): CA 58.416 58.416 58.269 0.147 RESID 117 (S): CB 63.758 63.758 64.511 -0.753 RESID 117 (S): H 8.908 8.908 8.317 0.591 RESID 118 (L): N 123.028 123.028 124.122 -1.094 RESID 118 (L): HA 4.586 4.586 4.559 0.027 RESID 118 (L): C 177.894 177.894 174.244 3.650 RESID 118 (L): CA 54.117 54.117 54.333 -0.216 RESID 118 (L): CB 44.230 44.230 44.763 -0.533 RESID 118 (L): H 7.763 7.763 7.423 0.340 RESID 119 (W): N 120.523 120.523 122.995 -2.472 RESID 119 (W): HA 5.218 5.218 5.122 0.096 RESID 119 (W): C 177.735 177.735 175.995 1.740 RESID 119 (W): CA 56.441 56.441 56.159 0.282 RESID 119 (W): CB 32.181 32.181 30.733 1.448 RESID 119 (W): H 8.102 8.102 8.603 -0.501 RESID 120 (Y): N 119.365 119.365 124.398 -5.033 RESID 120 (Y): HA 4.855 4.855 4.833 0.022 RESID 120 (Y): C 179.683 179.683 174.640 5.043 RESID 120 (Y): CA 56.427 56.427 57.553 -1.126 RESID 120 (Y): CB 40.788 40.788 40.129 0.659 RESID 120 (Y): H 9.495 9.495 9.429 0.066 RESID 121 (I): N 111.471 111.471 119.694 -8.223 RESID 121 (I): HA 5.695 5.695 5.517 0.178 RESID 121 (I): C 177.137 177.137 175.208 1.929 RESID 121 (I): CA 58.266 58.266 58.798 -0.532 RESID 121 (I): CB 43.191 43.191 41.590 1.601 RESID 121 (I): H 8.338 8.338 8.436 -0.098 RESID 122 (T): N 116.120 116.120 119.620 -3.500 RESID 122 (T): HA 4.493 4.493 4.635 -0.142 RESID 122 (T): C 180.251 180.251 172.698 7.553 RESID 122 (T): CA 61.437 61.437 61.790 -0.353 RESID 122 (T): CB 71.892 71.892 71.625 0.267 RESID 122 (T): H 7.796 7.796 8.228 -0.432 RESID 123 (V): N 128.072 128.072 127.409 0.663 RESID 123 (V): HA 4.272 4.272 4.490 -0.218 RESID 123 (V): C 178.576 178.576 174.771 3.805 RESID 123 (V): CA 62.958 62.958 60.638 2.320 RESID 123 (V): CB 32.032 32.032 32.450 -0.418 RESID 123 (V): H 9.009 9.009 8.607 0.402 RESID 124 (M): N 127.234 127.234 128.669 -1.435 RESID 124 (M): HA 5.053 5.053 4.882 0.171 RESID 124 (M): CA 50.145 50.145 51.281 -1.136 RESID 124 (M): CB 33.625 33.625 34.158 -0.533 RESID 124 (M): H 8.799 8.799 8.543 0.256 RESID 125 (P): HA 4.891 4.891 4.657 0.234 RESID 125 (P): C 174.594 174.594 176.132 -1.538 RESID 125 (P): CA 61.564 61.564 61.977 -0.414 RESID 125 (P): CB 31.310 31.310 32.222 -0.912 RESID 126 (C): N 119.444 119.444 122.380 -2.936 RESID 126 (C): HA 5.131 5.131 4.550 0.581 RESID 126 (C): C 177.425 177.425 175.769 1.656 RESID 126 (C): CA 53.556 53.556 58.891 -5.335 RESID 126 (C): CB 38.277 38.277 27.910 10.367 RESID 126 (C): H 8.355 8.355 8.520 -0.165 RESID 127 (S): N 117.888 117.888 115.206 2.682 RESID 127 (S): HA 4.382 4.382 4.370 0.012 RESID 127 (S): C 178.499 178.499 175.009 3.490 RESID 127 (S): CA 59.179 59.179 58.561 0.618 RESID 127 (S): CB 63.503 63.503 63.867 -0.364 RESID 127 (S): H 8.255 8.255 8.556 -0.301 RESID 128 (I): N 125.176 125.176 125.121 0.055 RESID 128 (I): HA 3.988 3.988 4.014 -0.026 RESID 128 (I): C 176.825 176.825 177.794 -0.969 RESID 128 (I): CA 63.307 63.307 63.030 0.277 RESID 128 (I): CB 37.625 37.625 37.329 0.296 RESID 128 (I): H 8.727 8.727 8.644 0.083 RESID 129 (G): N 114.581 114.581 115.945 -1.364 RESID 129 (G): C 178.928 178.928 174.156 4.772 RESID 129 (G): CA 44.884 44.884 45.212 -0.328 RESID 129 (G): H 8.888 8.888 8.934 -0.046 RESID 130 (T): N 110.279 110.279 113.164 -2.885 RESID 130 (T): HA 5.294 5.294 5.439 -0.145 RESID 130 (T): C 180.377 180.377 173.220 7.157 RESID 130 (T): CA 60.262 60.262 60.212 0.050 RESID 130 (T): CB 72.701 72.701 72.090 0.611 RESID 130 (T): H 8.132 8.132 8.005 0.127 RESID 131 (K): N 117.394 117.394 119.264 -1.870 RESID 131 (K): HA 4.829 4.829 5.151 -0.322 RESID 131 (K): C 179.939 179.939 174.526 5.413 RESID 131 (K): CA 54.053 54.053 54.342 -0.289 RESID 131 (K): CB 35.945 35.945 36.169 -0.223 RESID 131 (K): H 9.579 9.579 9.077 0.502 RESID 132 (F): N 123.518 123.518 123.654 -0.136 RESID 132 (F): HA 4.393 4.393 4.850 -0.457 RESID 132 (F): C 178.908 178.908 174.804 4.104 RESID 132 (F): CA 59.926 59.926 58.511 1.415 RESID 132 (F): CB 39.295 39.295 40.953 -1.658 RESID 132 (F): H 9.347 9.347 9.085 0.262 RESID 133 (D): N 130.494 130.494 126.802 3.692 RESID 133 (D): HA 4.976 4.976 5.033 -0.057 RESID 133 (D): CA 49.851 49.851 50.279 -0.428 RESID 133 (D): CB 43.416 43.416 43.379 0.037 RESID 133 (D): H 8.091 8.091 8.221 -0.130 RESID 134 (P): HA 4.077 4.077 4.583 -0.506 RESID 134 (P): C 176.646 176.646 176.742 -0.096 RESID 134 (P): CA 63.636 63.636 65.153 -1.517 RESID 134 (P): CB 32.800 32.800 32.029 0.770 RESID 135 (I): N 118.026 118.026 118.034 -0.008 RESID 135 (I): HA 3.900 3.900 4.090 -0.190 RESID 135 (I): C 175.842 175.842 178.281 -2.439 RESID 135 (I): CA 63.390 63.390 62.644 0.746 RESID 135 (I): CB 35.916 35.916 37.283 -1.367 RESID 135 (I): H 7.844 7.844 7.457 0.387 RESID 136 (S): N 113.845 113.845 115.319 -1.474 RESID 136 (S): HA 4.144 4.144 4.251 -0.107 RESID 136 (S): C 178.752 178.752 174.549 4.203 RESID 136 (S): CA 59.461 59.461 60.232 -0.771 RESID 136 (S): CB 63.840 63.840 63.604 0.236 RESID 136 (S): H 7.779 7.779 8.855 -1.076 RESID 137 (R): N 116.720 116.720 116.184 0.536 RESID 137 (R): HA 3.231 3.231 3.753 -0.522 RESID 137 (R): C 180.002 180.002 173.917 6.085 RESID 137 (R): CA 57.110 57.110 56.612 0.498 RESID 137 (R): CB 26.203 26.203 27.180 -0.978 RESID 137 (R): H 7.935 7.935 7.837 0.098 RESID 138 (N): N 113.845 113.845 112.628 1.217 RESID 138 (N): HA 4.701 4.701 4.580 0.121 RESID 138 (N): C 179.580 179.580 172.310 7.270 RESID 138 (N): CA 50.812 50.812 51.725 -0.913 RESID 138 (N): CB 41.745 41.745 40.875 0.870 RESID 138 (N): H 6.857 6.857 6.939 -0.082 RESID 139 (C): N 120.168 120.168 118.388 1.780 RESID 139 (C): HA 5.220 5.220 5.209 0.011 RESID 139 (C): C 178.616 178.616 174.878 3.738 RESID 139 (C): CA 56.188 56.188 57.803 -1.615 RESID 139 (C): CB 40.808 40.808 26.911 13.897 RESID 139 (C): H 8.519 8.519 8.480 0.039 RESID 140 (V): N 119.928 119.928 120.787 -0.859 RESID 140 (V): HA 4.667 4.667 4.511 0.156 RESID 140 (V): C 178.299 178.299 174.527 3.772 RESID 140 (V): CA 59.138 59.138 59.791 -0.652 RESID 140 (V): CB 35.402 35.402 34.246 1.156 RESID 140 (V): H 9.531 9.531 9.292 0.239 RESID 141 (L): N 121.749 121.749 123.625 -1.876 RESID 141 (L): HA 4.009 4.009 4.426 -0.417 RESID 141 (L): C 176.847 176.847 176.042 0.805 RESID 141 (L): CA 56.842 56.842 55.251 1.591 RESID 141 (L): CB 42.202 42.202 41.927 0.275 RESID 141 (L): H 8.363 8.363 8.550 -0.187 RESID 142 (D): N 123.416 123.416 128.513 -5.097 RESID 142 (D): HA 4.627 4.627 4.596 0.031 RESID 142 (D): C 179.175 179.175 174.847 4.328 RESID 142 (D): CA 53.044 53.044 54.201 -1.157 RESID 142 (D): CB 40.741 40.741 40.645 0.097 RESID 142 (D): H 8.271 8.271 8.559 -0.288 N HA C CA CB H RESID 77 (L): -1.419 -0.088 -2.189 1.431 0.406 -0.015 RESID 78 (G): 5.089 ----- 3.916 -0.495 ----- 0.080 RESID 79 (S): -0.178 0.524 6.297 -1.829 1.014 -0.025 RESID 80 (D): 3.481 -0.442 3.311 0.494 -0.888 0.621 RESID 81 (L): -1.443 -0.325 3.434 0.842 -3.525 0.068 RESID 82 (I): -4.808 -0.008 2.127 -0.893 1.702 -0.435 RESID 83 (V): -0.923 -0.232 5.892 0.030 -0.792 -0.131 RESID 84 (H): 2.181 -0.027 3.691 -0.770 -0.026 0.397 RESID 85 (E): -0.476 0.165 -0.501 1.233 2.444 -0.218 RESID 86 (G): 5.799 ----- 3.446 1.276 ----- 0.432 RESID 87 (G): 3.081 ----- 4.436 -0.260 ----- 0.375 RESID 88 (K): -2.456 0.071 2.567 0.117 1.934 0.056 RESID 89 (T): 2.304 -0.446 6.017 0.523 1.151 0.044 RESID 90 (Y): -1.337 -0.133 4.341 -0.360 -1.548 -0.064 RESID 91 (H): -0.884 0.121 3.828 -1.091 -1.865 0.249 RESID 92 (V): -3.178 0.187 6.056 -1.390 1.051 -0.325 RESID 93 (V): -4.717 -0.388 3.258 0.702 0.248 -0.266 RESID 94 (C): -2.884 0.003 ----- -4.652 15.399 -0.629 RESID 95 (H): ----- 0.027 5.113 -1.886 0.912 ----- RESID 96 (E): -0.460 0.123 3.459 -0.684 0.931 -0.120 RESID 97 (E): 1.470 -0.093 -0.057 1.178 0.298 0.517 RESID 98 (G): -1.403 ----- ----- -0.213 ----- 0.033 RESID 99 (P): ----- 0.042 0.747 0.415 0.867 ----- RESID 100 (I): 0.355 -0.180 ----- 1.775 0.890 0.842 RESID 101 (P): ----- -0.497 1.165 0.187 -1.484 ----- RESID 102 (H): 3.837 -0.154 ----- -1.720 -0.196 0.065 RESID 103 (P): ----- 0.035 ----- -1.157 0.307 ----- RESID 104 (G): 2.121 ----- 6.302 0.534 ----- 1.752 RESID 105 (N): -0.668 -0.161 2.893 0.527 0.169 -0.827 RESID 106 (V): 1.613 0.715 2.269 -1.962 0.771 0.074 RESID 107 (H): -3.062 -0.070 5.870 -0.145 -1.891 1.363 RESID 108 (K): 1.536 0.282 6.987 -0.398 2.455 -0.162 RESID 109 (Y): -3.535 -0.328 8.941 0.592 -3.263 -0.113 RESID 110 (I): 1.162 0.011 3.998 0.070 -0.210 -0.289 RESID 111 (I): -1.903 -0.003 0.938 0.429 1.288 0.483 RESID 112 (C): 0.336 0.234 4.214 -1.121 16.555 -0.336 RESID 113 (S): 1.309 0.021 10.274 0.322 0.024 0.463 RESID 114 (K): -4.259 0.396 0.506 0.034 0.960 -0.282 RESID 115 (S): -4.905 -0.118 3.317 -1.262 1.110 -0.422 RESID 116 (G): 2.182 ----- 3.805 0.389 ----- 1.010 RESID 117 (S): 2.332 -0.351 6.667 0.147 -0.753 0.591 RESID 118 (L): -1.094 0.027 3.650 -0.216 -0.533 0.340 RESID 119 (W): -2.472 0.096 1.740 0.282 1.448 -0.501 RESID 120 (Y): -5.033 0.022 5.043 -1.126 0.659 0.066 RESID 121 (I): -8.223 0.178 1.929 -0.532 1.601 -0.098 RESID 122 (T): -3.500 -0.142 7.553 -0.353 0.267 -0.432 RESID 123 (V): 0.663 -0.218 3.805 2.320 -0.418 0.402 RESID 124 (M): -1.435 0.171 ----- -1.136 -0.533 0.256 RESID 125 (P): ----- 0.234 -1.538 -0.414 -0.912 ----- RESID 126 (C): -2.936 0.581 1.656 -5.335 10.367 -0.165 RESID 127 (S): 2.682 0.012 3.490 0.618 -0.364 -0.301 RESID 128 (I): 0.055 -0.026 -0.969 0.277 0.296 0.083 RESID 129 (G): -1.364 ----- 4.772 -0.328 ----- -0.046 RESID 130 (T): -2.885 -0.145 7.157 0.050 0.611 0.127 RESID 131 (K): -1.870 -0.322 5.413 -0.289 -0.223 0.502 RESID 132 (F): -0.136 -0.457 4.104 1.415 -1.658 0.262 RESID 133 (D): 3.692 -0.057 ----- -0.428 0.037 -0.130 RESID 134 (P): ----- -0.506 -0.096 -1.517 0.770 ----- RESID 135 (I): -0.008 -0.190 -2.439 0.746 -1.367 0.387 RESID 136 (S): -1.474 -0.107 4.203 -0.771 0.236 -1.076 RESID 137 (R): 0.536 -0.522 6.085 0.498 -0.978 0.098 RESID 138 (N): 1.217 0.121 7.270 -0.913 0.870 -0.082 RESID 139 (C): 1.780 0.011 3.738 -1.615 13.897 0.039 RESID 140 (V): -0.859 0.156 3.772 -0.652 1.156 0.239 RESID 141 (L): -1.876 -0.417 0.805 1.591 0.275 -0.187 RESID 142 (D): -5.097 0.031 4.328 -1.157 0.097 -0.288 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 60 Average Difference: 0.572 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 74 Average Difference: -0.032 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 4.424 ppm Count: 60 Average Difference: -3.544 +/- 2.670 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 67 Average Difference: 0.271 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 3.861 ppm Count: 60 Average Difference: -1.038 +/- 3.751 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 60 Average Difference: -0.073 +/- 0.472 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.706 -0.185 RESID 76 (P): C 176.427 176.427 175.729 0.698 RESID 76 (P): CA 63.057 63.057 62.612 0.445 RESID 76 (P): CB 32.361 32.361 32.489 -0.128 RESID 77 (L): N 122.647 122.647 120.912 1.735 RESID 77 (L): HA 4.429 4.429 4.582 -0.153 RESID 77 (L): C 175.532 175.532 176.660 -1.128 RESID 77 (L): CA 55.650 55.650 54.293 1.357 RESID 77 (L): CB 42.341 42.341 44.216 -1.875 RESID 77 (L): H 8.571 8.571 8.020 0.551 RESID 78 (G): N 110.072 110.072 107.989 2.083 RESID 78 (G): C 179.395 179.395 175.890 3.505 RESID 78 (G): CA 45.270 45.270 45.577 -0.307 RESID 78 (G): H 8.483 8.483 8.439 0.044 RESID 79 (S): N 115.122 115.122 116.809 -1.687 RESID 79 (S): HA 4.549 4.549 4.128 0.421 RESID 79 (S): C 179.859 179.859 173.360 6.499 RESID 79 (S): CA 58.151 58.151 60.263 -2.112 RESID 79 (S): CB 64.330 64.330 63.163 1.167 RESID 79 (S): H 8.151 8.151 8.167 -0.016 RESID 80 (D): N 122.779 122.779 115.877 6.902 RESID 80 (D): HA 4.753 4.753 5.436 -0.683 RESID 80 (D): C 178.137 178.137 174.900 3.237 RESID 80 (D): CA 54.028 54.028 52.632 1.396 RESID 80 (D): CB 41.202 41.202 42.766 -1.563 RESID 80 (D): H 8.294 8.294 7.693 0.601 RESID 81 (L): N 125.106 125.106 124.065 1.041 RESID 81 (L): HA 4.483 4.483 4.691 -0.208 RESID 81 (L): C 178.326 178.326 175.137 3.189 RESID 81 (L): CA 54.110 54.110 53.667 0.443 RESID 81 (L): CB 42.090 42.090 45.104 -3.014 RESID 81 (L): H 8.532 8.532 8.004 0.528 RESID 82 (I): N 120.036 120.036 124.023 -3.987 RESID 82 (I): HA 4.820 4.820 4.932 -0.112 RESID 82 (I): C 177.782 177.782 175.888 1.894 RESID 82 (I): CA 59.174 59.174 60.295 -1.121 RESID 82 (I): CB 40.919 40.919 39.105 1.814 RESID 82 (I): H 7.848 7.848 8.159 -0.311 RESID 83 (V): N 119.733 119.733 120.562 -0.829 RESID 83 (V): HA 4.430 4.430 4.691 -0.261 RESID 83 (V): C 179.809 179.809 173.842 5.967 RESID 83 (V): CA 59.453 59.453 59.328 0.125 RESID 83 (V): CB 35.153 35.153 35.430 -0.277 RESID 83 (V): H 8.511 8.511 8.630 -0.119 RESID 84 (H): N 122.907 122.907 119.490 3.417 RESID 84 (H): HA 5.560 5.560 5.635 -0.075 RESID 84 (H): C 178.593 178.593 174.951 3.642 RESID 84 (H): CA 54.577 54.577 55.306 -0.729 RESID 84 (H): CB 30.967 30.967 31.420 -0.453 RESID 84 (H): H 8.908 8.908 8.512 0.396 RESID 85 (E): N 124.766 124.766 124.590 0.176 RESID 85 (E): HA 4.766 4.766 4.677 0.089 RESID 85 (E): C 176.641 176.641 176.818 -0.177 RESID 85 (E): CA 56.372 56.372 55.692 0.680 RESID 85 (E): CB 32.921 32.921 31.929 0.992 RESID 85 (E): H 8.979 8.979 9.215 -0.236 RESID 86 (G): N 119.987 119.987 113.930 6.057 RESID 86 (G): C 178.249 178.249 174.913 3.336 RESID 86 (G): CA 47.276 47.276 45.719 1.557 RESID 86 (G): H 9.540 9.540 9.269 0.271 RESID 87 (G): N 108.242 108.242 105.847 2.395 RESID 87 (G): C 179.578 179.578 175.169 4.409 RESID 87 (G): CA 44.941 44.941 44.958 -0.017 RESID 87 (G): H 8.920 8.920 8.647 0.273 RESID 88 (K): N 121.010 121.010 123.445 -2.435 RESID 88 (K): HA 4.618 4.618 4.578 0.040 RESID 88 (K): C 178.241 178.241 175.400 2.841 RESID 88 (K): CA 54.917 54.917 55.235 -0.318 RESID 88 (K): CB 35.152 35.152 33.568 1.584 RESID 88 (K): H 7.858 7.858 7.836 0.022 RESID 89 (T): N 117.172 117.172 114.208 2.964 RESID 89 (T): HA 4.691 4.691 5.143 -0.452 RESID 89 (T): C 180.192 180.192 174.182 6.010 RESID 89 (T): CA 61.646 61.646 61.299 0.347 RESID 89 (T): CB 70.339 70.339 69.440 0.899 RESID 89 (T): H 8.230 8.230 8.094 0.136 RESID 90 (Y): N 123.521 123.521 123.430 0.091 RESID 90 (Y): HA 4.679 4.679 4.821 -0.142 RESID 90 (Y): C 179.282 179.282 174.876 4.406 RESID 90 (Y): CA 56.407 56.407 56.762 -0.355 RESID 90 (Y): CB 40.972 40.972 42.965 -1.993 RESID 90 (Y): H 8.927 8.927 8.914 0.013 RESID 91 (H): N 120.999 120.999 120.787 0.212 RESID 91 (H): HA 5.086 5.086 5.141 -0.055 RESID 91 (H): C 178.719 178.719 174.874 3.845 RESID 91 (H): CA 54.983 54.983 55.314 -0.331 RESID 91 (H): CB 29.492 29.492 31.960 -2.468 RESID 91 (H): H 8.987 8.987 8.687 0.300 RESID 92 (V): N 120.849 120.849 123.994 -3.145 RESID 92 (V): HA 4.400 4.400 4.209 0.191 RESID 92 (V): C 180.110 180.110 174.204 5.906 RESID 92 (V): CA 60.160 60.160 61.611 -1.451 RESID 92 (V): CB 34.543 34.543 33.180 1.363 RESID 92 (V): H 8.677 8.677 8.881 -0.204 RESID 93 (V): N 121.626 121.626 126.127 -4.501 RESID 93 (V): HA 4.181 4.181 4.732 -0.551 RESID 93 (V): C 178.555 178.555 175.680 2.875 RESID 93 (V): CA 60.547 60.547 60.228 0.319 RESID 93 (V): CB 34.275 34.275 34.546 -0.271 RESID 93 (V): H 7.997 7.997 8.243 -0.246 RESID 94 (C): N 123.035 123.035 125.596 -2.561 RESID 94 (C): HA 4.393 4.393 4.546 -0.153 RESID 94 (C): CA 53.491 53.491 58.255 -4.764 RESID 94 (C): CB 41.492 41.492 25.691 15.801 RESID 94 (C): H 7.890 7.890 8.462 -0.572 RESID 95 (H): HA 4.433 4.433 4.413 0.020 RESID 95 (H): C 179.991 179.991 174.429 5.562 RESID 95 (H): CA 55.411 55.411 57.778 -2.367 RESID 95 (H): CB 31.275 31.275 30.520 0.755 RESID 96 (E): N 117.019 117.019 116.780 0.239 RESID 96 (E): HA 4.841 4.841 4.713 0.128 RESID 96 (E): C 178.360 178.360 175.210 3.150 RESID 96 (E): CA 54.440 54.440 54.837 -0.398 RESID 96 (E): CB 32.505 32.505 32.025 0.480 RESID 96 (E): H 7.623 7.623 7.794 -0.171 RESID 97 (E): N 121.779 121.779 120.489 1.290 RESID 97 (E): HA 4.443 4.443 4.612 -0.169 RESID 97 (E): C 176.658 176.658 176.594 0.064 RESID 97 (E): CA 57.932 57.932 56.648 1.284 RESID 97 (E): CB 30.651 30.651 29.392 1.259 RESID 97 (E): H 9.280 9.280 8.809 0.471 RESID 98 (G): N 109.900 109.900 112.760 -2.860 RESID 98 (G): CA 44.276 44.276 44.680 -0.404 RESID 98 (G): H 8.745 8.745 8.022 0.723 RESID 99 (P): HA 5.669 5.669 5.545 0.124 RESID 99 (P): C 176.795 176.795 176.125 0.670 RESID 99 (P): CA 62.571 62.571 62.289 0.282 RESID 99 (P): CB 33.687 33.687 32.823 0.864 RESID 100 (I): N 118.686 118.686 118.097 0.589 RESID 100 (I): HA 4.907 4.907 5.053 -0.146 RESID 100 (I): CA 59.206 59.206 57.563 1.643 RESID 100 (I): CB 40.104 40.104 38.981 1.123 RESID 100 (I): H 9.748 9.748 8.976 0.772 RESID 101 (P): HA 4.131 4.131 4.695 -0.564 RESID 101 (P): C 177.525 177.525 176.464 1.061 RESID 101 (P): CA 63.083 63.083 63.050 0.033 RESID 101 (P): CB 31.670 31.670 32.943 -1.273 RESID 102 (H): N 123.222 123.222 119.330 3.892 RESID 102 (H): HA 4.588 4.588 4.745 -0.157 RESID 102 (H): CA 52.564 52.564 54.477 -1.913 RESID 102 (H): CB 31.870 31.870 32.598 -0.728 RESID 102 (H): H 8.717 8.717 8.428 0.289 RESID 103 (P): HA 4.281 4.281 4.209 0.072 RESID 103 (P): CA 63.475 63.475 64.822 -1.347 RESID 103 (P): CB 31.986 31.986 32.193 -0.207 RESID 104 (G): N 106.530 106.530 106.884 -0.354 RESID 104 (G): C 180.058 180.058 174.228 5.830 RESID 104 (G): CA 44.711 44.711 44.921 -0.210 RESID 104 (G): H 9.682 9.682 7.946 1.736 RESID 105 (N): N 118.099 118.099 121.401 -3.302 RESID 105 (N): HA 4.676 4.676 4.989 -0.313 RESID 105 (N): C 178.082 178.082 175.763 2.319 RESID 105 (N): CA 53.234 53.234 52.174 1.060 RESID 105 (N): CB 39.173 39.173 40.231 -1.058 RESID 105 (N): H 6.870 6.870 8.218 -1.348 RESID 106 (V): N 123.752 123.752 120.395 3.357 RESID 106 (V): HA 4.579 4.579 3.842 0.737 RESID 106 (V): C 178.463 178.463 176.789 1.674 RESID 106 (V): CA 63.313 63.313 64.900 -1.587 RESID 106 (V): CB 31.612 31.612 31.746 -0.134 RESID 106 (V): H 8.774 8.774 8.618 0.156 RESID 107 (H): N 116.712 116.712 118.921 -2.209 RESID 107 (H): HA 4.590 4.590 4.648 -0.058 RESID 107 (H): C 180.421 180.421 174.689 5.732 RESID 107 (H): CA 56.649 56.649 57.198 -0.549 RESID 107 (H): CB 27.754 27.754 29.319 -1.565 RESID 107 (H): H 9.171 9.171 8.521 0.650 RESID 108 (K): N 119.379 119.379 116.865 2.514 RESID 108 (K): HA 5.118 5.118 4.764 0.354 RESID 108 (K): C 181.487 181.487 174.631 6.856 RESID 108 (K): CA 54.558 54.558 54.763 -0.205 RESID 108 (K): CB 39.349 39.349 36.573 2.776 RESID 108 (K): H 7.627 7.627 7.720 -0.093 RESID 109 (Y): N 114.203 114.203 117.285 -3.082 RESID 109 (Y): HA 4.577 4.577 5.064 -0.487 RESID 109 (Y): C 181.588 181.588 172.794 8.794 RESID 109 (Y): CA 56.367 56.367 55.865 0.502 RESID 109 (Y): CB 37.795 37.795 41.241 -3.446 RESID 109 (Y): H 9.006 9.006 8.950 0.056 RESID 110 (I): N 119.840 119.840 118.250 1.590 RESID 110 (I): HA 4.685 4.685 4.719 -0.034 RESID 110 (I): C 178.917 178.917 174.947 3.970 RESID 110 (I): CA 59.240 59.240 59.323 -0.083 RESID 110 (I): CB 41.230 41.230 41.520 -0.290 RESID 110 (I): H 8.764 8.764 9.106 -0.342 RESID 111 (I): N 124.346 124.346 126.760 -2.414 RESID 111 (I): HA 4.332 4.332 4.445 -0.113 RESID 111 (I): C 175.896 175.896 175.164 0.732 RESID 111 (I): CA 60.701 60.701 60.221 0.480 RESID 111 (I): CB 39.513 39.513 38.241 1.272 RESID 111 (I): H 9.032 9.032 8.631 0.401 RESID 112 (C): N 128.772 128.772 128.372 0.400 RESID 112 (C): HA 5.081 5.081 4.913 0.168 RESID 112 (C): C 178.268 178.268 174.468 3.800 RESID 112 (C): CA 57.242 57.242 58.486 -1.244 RESID 112 (C): CB 43.955 43.955 26.584 17.371 RESID 112 (C): H 8.517 8.517 8.510 0.007 RESID 113 (S): N 120.988 120.988 118.591 2.397 RESID 113 (S): HA 4.996 4.996 4.900 0.096 RESID 113 (S): C 182.750 182.750 172.723 10.027 RESID 113 (S): CA 57.517 57.517 56.905 0.612 RESID 113 (S): CB 65.528 65.528 65.146 0.382 RESID 113 (S): H 9.361 9.361 9.285 0.076 RESID 114 (K): N 123.657 123.657 125.180 -1.523 RESID 114 (K): HA 4.604 4.604 4.701 -0.097 RESID 114 (K): C 176.524 176.524 176.247 0.277 RESID 114 (K): CA 54.862 54.862 54.961 -0.099 RESID 114 (K): CB 34.383 34.383 34.082 0.301 RESID 114 (K): H 8.899 8.899 8.586 0.313 RESID 115 (S): N 119.515 119.515 120.631 -1.116 RESID 115 (S): HA 4.589 4.589 4.704 -0.115 RESID 115 (S): C 178.064 178.064 174.598 3.466 RESID 115 (S): CA 56.468 56.468 57.258 -0.791 RESID 115 (S): CB 63.236 63.236 62.954 0.282 RESID 115 (S): H 8.560 8.560 8.877 -0.317 RESID 116 (G): N 118.606 118.606 114.784 3.822 RESID 116 (G): C 178.577 178.577 174.350 4.227 RESID 116 (G): CA 46.947 46.947 46.714 0.233 RESID 116 (G): H 9.067 9.067 8.358 0.709 RESID 117 (S): N 121.443 121.443 118.909 2.534 RESID 117 (S): HA 4.310 4.310 4.533 -0.223 RESID 117 (S): C 180.107 180.107 173.530 6.577 RESID 117 (S): CA 58.416 58.416 57.540 0.876 RESID 117 (S): CB 63.758 63.758 63.880 -0.123 RESID 117 (S): H 8.908 8.908 8.296 0.612 RESID 118 (L): N 123.028 123.028 123.180 -0.152 RESID 118 (L): HA 4.586 4.586 4.741 -0.155 RESID 118 (L): C 177.894 177.894 174.344 3.550 RESID 118 (L): CA 54.117 54.117 54.375 -0.258 RESID 118 (L): CB 44.230 44.230 45.604 -1.374 RESID 118 (L): H 7.763 7.763 7.272 0.491 RESID 119 (W): N 120.523 120.523 124.120 -3.597 RESID 119 (W): HA 5.218 5.218 5.093 0.125 RESID 119 (W): C 177.735 177.735 175.728 2.007 RESID 119 (W): CA 56.441 56.441 56.791 -0.350 RESID 119 (W): CB 32.181 32.181 30.576 1.605 RESID 119 (W): H 8.102 8.102 8.446 -0.344 RESID 120 (Y): N 119.365 119.365 122.433 -3.068 RESID 120 (Y): HA 4.855 4.855 4.868 -0.013 RESID 120 (Y): C 179.683 179.683 174.870 4.813 RESID 120 (Y): CA 56.427 56.427 57.563 -1.137 RESID 120 (Y): CB 40.788 40.788 40.786 0.002 RESID 120 (Y): H 9.495 9.495 9.491 0.004 RESID 121 (I): N 111.471 111.471 119.370 -7.899 RESID 121 (I): HA 5.695 5.695 5.616 0.079 RESID 121 (I): C 177.137 177.137 175.257 1.880 RESID 121 (I): CA 58.266 58.266 58.569 -0.303 RESID 121 (I): CB 43.191 43.191 41.816 1.375 RESID 121 (I): H 8.338 8.338 8.434 -0.096 RESID 122 (T): N 116.120 116.120 120.831 -4.711 RESID 122 (T): HA 4.493 4.493 4.579 -0.086 RESID 122 (T): C 180.251 180.251 172.739 7.512 RESID 122 (T): CA 61.437 61.437 61.736 -0.299 RESID 122 (T): CB 71.892 71.892 71.183 0.709 RESID 122 (T): H 7.796 7.796 8.234 -0.438 RESID 123 (V): N 128.072 128.072 128.266 -0.194 RESID 123 (V): HA 4.272 4.272 4.474 -0.202 RESID 123 (V): C 178.576 178.576 175.028 3.548 RESID 123 (V): CA 62.958 62.958 61.340 1.618 RESID 123 (V): CB 32.032 32.032 32.637 -0.605 RESID 123 (V): H 9.009 9.009 8.565 0.444 RESID 124 (M): N 127.234 127.234 129.267 -2.033 RESID 124 (M): HA 5.053 5.053 4.807 0.246 RESID 124 (M): CA 50.145 50.145 51.075 -0.930 RESID 124 (M): CB 33.625 33.625 33.051 0.574 RESID 124 (M): H 8.799 8.799 8.440 0.359 RESID 125 (P): HA 4.891 4.891 4.319 0.572 RESID 125 (P): C 174.594 174.594 175.423 -0.829 RESID 125 (P): CA 61.564 61.564 62.561 -0.997 RESID 125 (P): CB 31.310 31.310 32.044 -0.734 RESID 126 (C): N 119.444 119.444 122.579 -3.135 RESID 126 (C): HA 5.131 5.131 4.716 0.415 RESID 126 (C): C 177.425 177.425 175.203 2.222 RESID 126 (C): CA 53.556 53.556 56.613 -3.057 RESID 126 (C): CB 38.277 38.277 29.424 8.853 RESID 126 (C): H 8.355 8.355 8.603 -0.248 RESID 127 (S): N 117.888 117.888 115.603 2.285 RESID 127 (S): HA 4.382 4.382 4.457 -0.075 RESID 127 (S): C 178.499 178.499 174.825 3.674 RESID 127 (S): CA 59.179 59.179 58.659 0.520 RESID 127 (S): CB 63.503 63.503 63.842 -0.339 RESID 127 (S): H 8.255 8.255 8.553 -0.298 RESID 128 (I): N 125.176 125.176 125.091 0.085 RESID 128 (I): HA 3.988 3.988 4.020 -0.032 RESID 128 (I): C 176.825 176.825 177.507 -0.682 RESID 128 (I): CA 63.307 63.307 63.314 -0.007 RESID 128 (I): CB 37.625 37.625 37.737 -0.112 RESID 128 (I): H 8.727 8.727 8.625 0.102 RESID 129 (G): N 114.581 114.581 115.756 -1.175 RESID 129 (G): C 178.928 178.928 174.320 4.608 RESID 129 (G): CA 44.884 44.884 45.162 -0.278 RESID 129 (G): H 8.888 8.888 8.863 0.025 RESID 130 (T): N 110.279 110.279 113.262 -2.983 RESID 130 (T): HA 5.294 5.294 5.403 -0.109 RESID 130 (T): C 180.377 180.377 173.122 7.255 RESID 130 (T): CA 60.262 60.262 60.528 -0.266 RESID 130 (T): CB 72.701 72.701 72.222 0.479 RESID 130 (T): H 8.132 8.132 7.990 0.142 RESID 131 (K): N 117.394 117.394 119.719 -2.325 RESID 131 (K): HA 4.829 4.829 5.024 -0.195 RESID 131 (K): C 179.939 179.939 174.318 5.621 RESID 131 (K): CA 54.053 54.053 54.319 -0.266 RESID 131 (K): CB 35.945 35.945 36.162 -0.217 RESID 131 (K): H 9.579 9.579 9.170 0.409 RESID 132 (F): N 123.518 123.518 122.358 1.160 RESID 132 (F): HA 4.393 4.393 5.018 -0.625 RESID 132 (F): C 178.908 178.908 175.673 3.235 RESID 132 (F): CA 59.926 59.926 58.175 1.751 RESID 132 (F): CB 39.295 39.295 40.601 -1.306 RESID 132 (F): H 9.347 9.347 8.639 0.708 RESID 133 (D): N 130.494 130.494 128.123 2.371 RESID 133 (D): HA 4.976 4.976 4.941 0.035 RESID 133 (D): CA 49.851 49.851 50.922 -1.071 RESID 133 (D): CB 43.416 43.416 43.066 0.350 RESID 133 (D): H 8.091 8.091 8.449 -0.358 RESID 134 (P): HA 4.077 4.077 4.443 -0.366 RESID 134 (P): C 176.646 176.646 177.308 -0.662 RESID 134 (P): CA 63.636 63.636 65.120 -1.484 RESID 134 (P): CB 32.800 32.800 32.117 0.683 RESID 135 (I): N 118.026 118.026 117.171 0.855 RESID 135 (I): HA 3.900 3.900 4.055 -0.155 RESID 135 (I): C 175.842 175.842 177.852 -2.010 RESID 135 (I): CA 63.390 63.390 62.070 1.320 RESID 135 (I): CB 35.916 35.916 37.744 -1.828 RESID 135 (I): H 7.844 7.844 7.618 0.226 RESID 136 (S): N 113.845 113.845 115.300 -1.455 RESID 136 (S): HA 4.144 4.144 4.200 -0.056 RESID 136 (S): C 178.752 178.752 174.249 4.503 RESID 136 (S): CA 59.461 59.461 60.456 -0.995 RESID 136 (S): CB 63.840 63.840 63.556 0.284 RESID 136 (S): H 7.779 7.779 8.902 -1.123 RESID 137 (R): N 116.720 116.720 116.596 0.124 RESID 137 (R): HA 3.231 3.231 3.471 -0.240 RESID 137 (R): C 180.002 180.002 174.026 5.976 RESID 137 (R): CA 57.110 57.110 56.206 0.903 RESID 137 (R): CB 26.203 26.203 27.483 -1.280 RESID 137 (R): H 7.935 7.935 7.693 0.242 RESID 138 (N): N 113.845 113.845 113.716 0.129 RESID 138 (N): HA 4.701 4.701 4.640 0.061 RESID 138 (N): C 179.580 179.580 172.583 6.997 RESID 138 (N): CA 50.812 50.812 51.825 -1.013 RESID 138 (N): CB 41.745 41.745 40.450 1.295 RESID 138 (N): H 6.857 6.857 7.001 -0.144 RESID 139 (C): N 120.168 120.168 118.491 1.677 RESID 139 (C): HA 5.220 5.220 5.571 -0.351 RESID 139 (C): C 178.616 178.616 175.235 3.381 RESID 139 (C): CA 56.188 56.188 58.079 -1.891 RESID 139 (C): CB 40.808 40.808 27.684 13.124 RESID 139 (C): H 8.519 8.519 8.479 0.040 RESID 140 (V): N 119.928 119.928 120.063 -0.135 RESID 140 (V): HA 4.667 4.667 4.603 0.064 RESID 140 (V): C 178.299 178.299 174.849 3.450 RESID 140 (V): CA 59.138 59.138 59.430 -0.292 RESID 140 (V): CB 35.402 35.402 34.525 0.877 RESID 140 (V): H 9.531 9.531 9.311 0.220 RESID 141 (L): N 121.749 121.749 122.990 -1.241 RESID 141 (L): HA 4.009 4.009 4.354 -0.345 RESID 141 (L): C 176.847 176.847 176.532 0.315 RESID 141 (L): CA 56.842 56.842 55.795 1.047 RESID 141 (L): CB 42.202 42.202 40.710 1.492 RESID 141 (L): H 8.363 8.363 8.578 -0.215 RESID 142 (D): N 123.416 123.416 128.128 -4.712 RESID 142 (D): HA 4.627 4.627 4.710 -0.083 RESID 142 (D): C 179.175 179.175 174.625 4.550 RESID 142 (D): CA 53.044 53.044 53.959 -0.915 RESID 142 (D): CB 40.741 40.741 40.545 0.196 RESID 142 (D): H 8.271 8.271 8.569 -0.298 N HA C CA CB H RESID 77 (L): 1.735 -0.153 -1.128 1.357 -1.875 0.551 RESID 78 (G): 2.083 ----- 3.505 -0.307 ----- 0.044 RESID 79 (S): -1.687 0.421 6.499 -2.112 1.167 -0.016 RESID 80 (D): 6.902 -0.683 3.237 1.396 -1.563 0.601 RESID 81 (L): 1.041 -0.208 3.189 0.443 -3.014 0.528 RESID 82 (I): -3.987 -0.112 1.894 -1.121 1.814 -0.311 RESID 83 (V): -0.829 -0.261 5.967 0.125 -0.277 -0.119 RESID 84 (H): 3.417 -0.075 3.642 -0.729 -0.453 0.396 RESID 85 (E): 0.176 0.089 -0.177 0.680 0.992 -0.236 RESID 86 (G): 6.057 ----- 3.336 1.557 ----- 0.271 RESID 87 (G): 2.395 ----- 4.409 -0.017 ----- 0.273 RESID 88 (K): -2.435 0.040 2.841 -0.318 1.584 0.022 RESID 89 (T): 2.964 -0.452 6.010 0.347 0.899 0.136 RESID 90 (Y): 0.091 -0.142 4.406 -0.355 -1.993 0.013 RESID 91 (H): 0.212 -0.055 3.845 -0.331 -2.468 0.300 RESID 92 (V): -3.145 0.191 5.906 -1.451 1.363 -0.204 RESID 93 (V): -4.501 -0.551 2.875 0.319 -0.271 -0.246 RESID 94 (C): -2.561 -0.153 ----- -4.764 15.801 -0.572 RESID 95 (H): ----- 0.020 5.562 -2.367 0.755 ----- RESID 96 (E): 0.239 0.128 3.150 -0.398 0.480 -0.171 RESID 97 (E): 1.290 -0.169 0.064 1.284 1.259 0.471 RESID 98 (G): -2.860 ----- ----- -0.404 ----- 0.723 RESID 99 (P): ----- 0.124 0.670 0.282 0.864 ----- RESID 100 (I): 0.589 -0.146 ----- 1.643 1.123 0.772 RESID 101 (P): ----- -0.564 1.061 0.033 -1.273 ----- RESID 102 (H): 3.892 -0.157 ----- -1.913 -0.728 0.289 RESID 103 (P): ----- 0.072 ----- -1.347 -0.207 ----- RESID 104 (G): -0.354 ----- 5.830 -0.210 ----- 1.736 RESID 105 (N): -3.302 -0.313 2.319 1.060 -1.058 -1.348 RESID 106 (V): 3.357 0.737 1.674 -1.587 -0.134 0.156 RESID 107 (H): -2.209 -0.058 5.732 -0.549 -1.565 0.650 RESID 108 (K): 2.514 0.354 6.856 -0.205 2.776 -0.093 RESID 109 (Y): -3.082 -0.487 8.794 0.502 -3.446 0.056 RESID 110 (I): 1.590 -0.034 3.970 -0.083 -0.290 -0.342 RESID 111 (I): -2.414 -0.113 0.732 0.480 1.272 0.401 RESID 112 (C): 0.400 0.168 3.800 -1.244 17.371 0.007 RESID 113 (S): 2.397 0.096 10.027 0.612 0.382 0.076 RESID 114 (K): -1.523 -0.097 0.277 -0.099 0.301 0.313 RESID 115 (S): -1.116 -0.115 3.466 -0.791 0.282 -0.317 RESID 116 (G): 3.822 ----- 4.227 0.233 ----- 0.709 RESID 117 (S): 2.534 -0.223 6.577 0.876 -0.123 0.612 RESID 118 (L): -0.152 -0.155 3.550 -0.258 -1.374 0.491 RESID 119 (W): -3.597 0.125 2.007 -0.350 1.605 -0.344 RESID 120 (Y): -3.068 -0.013 4.813 -1.137 0.002 0.004 RESID 121 (I): -7.899 0.079 1.880 -0.303 1.375 -0.096 RESID 122 (T): -4.711 -0.086 7.512 -0.299 0.709 -0.438 RESID 123 (V): -0.194 -0.202 3.548 1.618 -0.605 0.444 RESID 124 (M): -2.033 0.246 ----- -0.930 0.574 0.359 RESID 125 (P): ----- 0.572 -0.829 -0.997 -0.734 ----- RESID 126 (C): -3.135 0.415 2.222 -3.057 8.853 -0.248 RESID 127 (S): 2.285 -0.075 3.674 0.520 -0.339 -0.298 RESID 128 (I): 0.085 -0.032 -0.682 -0.007 -0.112 0.102 RESID 129 (G): -1.175 ----- 4.608 -0.278 ----- 0.025 RESID 130 (T): -2.983 -0.109 7.255 -0.266 0.479 0.142 RESID 131 (K): -2.325 -0.195 5.621 -0.266 -0.217 0.409 RESID 132 (F): 1.160 -0.625 3.235 1.751 -1.306 0.708 RESID 133 (D): 2.371 0.035 ----- -1.071 0.350 -0.358 RESID 134 (P): ----- -0.366 -0.662 -1.484 0.683 ----- RESID 135 (I): 0.855 -0.155 -2.010 1.320 -1.828 0.226 RESID 136 (S): -1.455 -0.056 4.503 -0.995 0.284 -1.123 RESID 137 (R): 0.124 -0.240 5.976 0.903 -1.280 0.242 RESID 138 (N): 0.129 0.061 6.997 -1.013 1.295 -0.144 RESID 139 (C): 1.677 -0.351 3.381 -1.891 13.124 0.040 RESID 140 (V): -0.135 0.064 3.450 -0.292 0.877 0.220 RESID 141 (L): -1.241 -0.345 0.315 1.047 1.492 -0.215 RESID 142 (D): -4.712 -0.083 4.550 -0.915 0.196 -0.298 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 60 Average Difference: 0.274 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 74 Average Difference: 0.004 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 4.338 ppm Count: 60 Average Difference: -3.511 +/- 2.570 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 67 Average Difference: 0.264 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 3.853 ppm Count: 60 Average Difference: -0.895 +/- 3.779 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 60 Average Difference: -0.100 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.458 0.063 RESID 76 (P): C 176.427 176.427 176.697 -0.270 RESID 76 (P): CA 63.057 63.057 62.757 0.300 RESID 76 (P): CB 32.361 32.361 31.788 0.573 RESID 77 (L): N 122.647 122.647 124.953 -2.306 RESID 77 (L): HA 4.429 4.429 4.461 -0.032 RESID 77 (L): C 175.532 175.532 177.407 -1.875 RESID 77 (L): CA 55.650 55.650 54.510 1.140 RESID 77 (L): CB 42.341 42.341 42.986 -0.645 RESID 77 (L): H 8.571 8.571 8.111 0.460 RESID 78 (G): N 110.072 110.072 106.917 3.155 RESID 78 (G): C 179.395 179.395 175.052 4.343 RESID 78 (G): CA 45.270 45.270 44.903 0.367 RESID 78 (G): H 8.483 8.483 8.690 -0.207 RESID 79 (S): N 115.122 115.122 116.771 -1.649 RESID 79 (S): HA 4.549 4.549 4.335 0.214 RESID 79 (S): C 179.859 179.859 173.392 6.467 RESID 79 (S): CA 58.151 58.151 61.108 -2.957 RESID 79 (S): CB 64.330 64.330 64.164 0.166 RESID 79 (S): H 8.151 8.151 8.453 -0.302 RESID 80 (D): N 122.779 122.779 120.313 2.466 RESID 80 (D): HA 4.753 4.753 5.022 -0.269 RESID 80 (D): C 178.137 178.137 174.560 3.577 RESID 80 (D): CA 54.028 54.028 53.199 0.829 RESID 80 (D): CB 41.202 41.202 41.663 -0.461 RESID 80 (D): H 8.294 8.294 7.723 0.571 RESID 81 (L): N 125.106 125.106 125.931 -0.825 RESID 81 (L): HA 4.483 4.483 4.621 -0.138 RESID 81 (L): C 178.326 178.326 174.791 3.535 RESID 81 (L): CA 54.110 54.110 53.780 0.330 RESID 81 (L): CB 42.090 42.090 45.248 -3.158 RESID 81 (L): H 8.532 8.532 8.351 0.181 RESID 82 (I): N 120.036 120.036 122.979 -2.943 RESID 82 (I): HA 4.820 4.820 4.852 -0.032 RESID 82 (I): C 177.782 177.782 175.735 2.047 RESID 82 (I): CA 59.174 59.174 59.670 -0.496 RESID 82 (I): CB 40.919 40.919 39.583 1.336 RESID 82 (I): H 7.848 7.848 8.075 -0.227 RESID 83 (V): N 119.733 119.733 120.184 -0.451 RESID 83 (V): HA 4.430 4.430 4.890 -0.460 RESID 83 (V): C 179.809 179.809 174.022 5.787 RESID 83 (V): CA 59.453 59.453 59.679 -0.226 RESID 83 (V): CB 35.153 35.153 35.711 -0.558 RESID 83 (V): H 8.511 8.511 9.017 -0.506 RESID 84 (H): N 122.907 122.907 118.330 4.577 RESID 84 (H): HA 5.560 5.560 5.523 0.037 RESID 84 (H): C 178.593 178.593 174.595 3.998 RESID 84 (H): CA 54.577 54.577 53.556 1.022 RESID 84 (H): CB 30.967 30.967 30.555 0.412 RESID 84 (H): H 8.908 8.908 8.586 0.322 RESID 85 (E): N 124.766 124.766 125.548 -0.782 RESID 85 (E): HA 4.766 4.766 4.485 0.281 RESID 85 (E): C 176.641 176.641 176.993 -0.352 RESID 85 (E): CA 56.372 56.372 54.846 1.526 RESID 85 (E): CB 32.921 32.921 31.078 1.843 RESID 85 (E): H 8.979 8.979 8.913 0.066 RESID 86 (G): N 119.987 119.987 113.595 6.392 RESID 86 (G): C 178.249 178.249 174.882 3.367 RESID 86 (G): CA 47.276 47.276 45.889 1.387 RESID 86 (G): H 9.540 9.540 9.166 0.374 RESID 87 (G): N 108.242 108.242 105.260 2.982 RESID 87 (G): C 179.578 179.578 174.652 4.926 RESID 87 (G): CA 44.941 44.941 45.059 -0.117 RESID 87 (G): H 8.920 8.920 8.642 0.278 RESID 88 (K): N 121.010 121.010 122.789 -1.779 RESID 88 (K): HA 4.618 4.618 4.571 0.047 RESID 88 (K): C 178.241 178.241 175.712 2.529 RESID 88 (K): CA 54.917 54.917 53.995 0.922 RESID 88 (K): CB 35.152 35.152 33.131 2.021 RESID 88 (K): H 7.858 7.858 7.729 0.129 RESID 89 (T): N 117.172 117.172 118.668 -1.496 RESID 89 (T): HA 4.691 4.691 5.203 -0.512 RESID 89 (T): C 180.192 180.192 174.220 5.972 RESID 89 (T): CA 61.646 61.646 61.375 0.271 RESID 89 (T): CB 70.339 70.339 68.279 2.060 RESID 89 (T): H 8.230 8.230 8.457 -0.227 RESID 90 (Y): N 123.521 123.521 125.558 -2.037 RESID 90 (Y): HA 4.679 4.679 4.711 -0.032 RESID 90 (Y): C 179.282 179.282 175.179 4.103 RESID 90 (Y): CA 56.407 56.407 56.922 -0.515 RESID 90 (Y): CB 40.972 40.972 41.115 -0.143 RESID 90 (Y): H 8.927 8.927 8.990 -0.063 RESID 91 (H): N 120.999 120.999 120.825 0.174 RESID 91 (H): HA 5.086 5.086 5.240 -0.154 RESID 91 (H): C 178.719 178.719 175.118 3.601 RESID 91 (H): CA 54.983 54.983 55.758 -0.775 RESID 91 (H): CB 29.492 29.492 31.785 -2.293 RESID 91 (H): H 8.987 8.987 8.733 0.254 RESID 92 (V): N 120.849 120.849 124.739 -3.890 RESID 92 (V): HA 4.400 4.400 4.250 0.150 RESID 92 (V): C 180.110 180.110 173.651 6.459 RESID 92 (V): CA 60.160 60.160 61.470 -1.310 RESID 92 (V): CB 34.543 34.543 33.827 0.716 RESID 92 (V): H 8.677 8.677 9.165 -0.488 RESID 93 (V): N 121.626 121.626 126.631 -5.005 RESID 93 (V): HA 4.181 4.181 4.645 -0.464 RESID 93 (V): C 178.555 178.555 174.582 3.973 RESID 93 (V): CA 60.547 60.547 59.818 0.729 RESID 93 (V): CB 34.275 34.275 34.065 0.210 RESID 93 (V): H 7.997 7.997 8.145 -0.148 RESID 94 (C): N 123.035 123.035 126.452 -3.417 RESID 94 (C): HA 4.393 4.393 4.270 0.123 RESID 94 (C): CA 53.491 53.491 57.849 -4.358 RESID 94 (C): CB 41.492 41.492 26.497 14.995 RESID 94 (C): H 7.890 7.890 8.112 -0.222 RESID 95 (H): HA 4.433 4.433 4.513 -0.080 RESID 95 (H): C 179.991 179.991 174.803 5.188 RESID 95 (H): CA 55.411 55.411 56.303 -0.892 RESID 95 (H): CB 31.275 31.275 30.769 0.506 RESID 96 (E): N 117.019 117.019 118.773 -1.754 RESID 96 (E): HA 4.841 4.841 4.736 0.105 RESID 96 (E): C 178.360 178.360 175.215 3.145 RESID 96 (E): CA 54.440 54.440 55.285 -0.845 RESID 96 (E): CB 32.505 32.505 31.813 0.692 RESID 96 (E): H 7.623 7.623 7.914 -0.291 RESID 97 (E): N 121.779 121.779 123.298 -1.519 RESID 97 (E): HA 4.443 4.443 4.594 -0.151 RESID 97 (E): C 176.658 176.658 176.331 0.327 RESID 97 (E): CA 57.932 57.932 56.909 1.023 RESID 97 (E): CB 30.651 30.651 30.433 0.218 RESID 97 (E): H 9.280 9.280 8.847 0.433 RESID 98 (G): N 109.900 109.900 112.475 -2.575 RESID 98 (G): CA 44.276 44.276 44.458 -0.181 RESID 98 (G): H 8.745 8.745 8.581 0.164 RESID 99 (P): HA 5.669 5.669 5.575 0.094 RESID 99 (P): C 176.795 176.795 175.985 0.810 RESID 99 (P): CA 62.571 62.571 62.285 0.286 RESID 99 (P): CB 33.687 33.687 32.797 0.889 RESID 100 (I): N 118.686 118.686 118.165 0.521 RESID 100 (I): HA 4.907 4.907 5.081 -0.174 RESID 100 (I): CA 59.206 59.206 57.367 1.839 RESID 100 (I): CB 40.104 40.104 39.368 0.736 RESID 100 (I): H 9.748 9.748 8.986 0.762 RESID 101 (P): HA 4.131 4.131 4.563 -0.432 RESID 101 (P): C 177.525 177.525 176.263 1.262 RESID 101 (P): CA 63.083 63.083 62.939 0.144 RESID 101 (P): CB 31.670 31.670 32.904 -1.234 RESID 102 (H): N 123.222 123.222 120.000 3.222 RESID 102 (H): HA 4.588 4.588 4.703 -0.115 RESID 102 (H): CA 52.564 52.564 54.076 -1.512 RESID 102 (H): CB 31.870 31.870 32.094 -0.224 RESID 102 (H): H 8.717 8.717 8.737 -0.020 RESID 103 (P): HA 4.281 4.281 4.234 0.047 RESID 103 (P): CA 63.475 63.475 64.021 -0.546 RESID 103 (P): CB 31.986 31.986 31.673 0.313 RESID 104 (G): N 106.530 106.530 106.829 -0.299 RESID 104 (G): C 180.058 180.058 173.963 6.095 RESID 104 (G): CA 44.711 44.711 44.280 0.431 RESID 104 (G): H 9.682 9.682 7.192 2.490 RESID 105 (N): N 118.099 118.099 117.125 0.974 RESID 105 (N): HA 4.676 4.676 4.814 -0.138 RESID 105 (N): C 178.082 178.082 175.556 2.526 RESID 105 (N): CA 53.234 53.234 51.756 1.478 RESID 105 (N): CB 39.173 39.173 39.644 -0.471 RESID 105 (N): H 6.870 6.870 7.944 -1.074 RESID 106 (V): N 123.752 123.752 118.227 5.525 RESID 106 (V): HA 4.579 4.579 3.768 0.811 RESID 106 (V): C 178.463 178.463 175.855 2.608 RESID 106 (V): CA 63.313 63.313 64.841 -1.528 RESID 106 (V): CB 31.612 31.612 31.097 0.515 RESID 106 (V): H 8.774 8.774 8.567 0.207 RESID 107 (H): N 116.712 116.712 117.223 -0.511 RESID 107 (H): HA 4.590 4.590 5.054 -0.464 RESID 107 (H): C 180.421 180.421 175.066 5.355 RESID 107 (H): CA 56.649 56.649 56.793 -0.144 RESID 107 (H): CB 27.754 27.754 28.881 -1.127 RESID 107 (H): H 9.171 9.171 8.207 0.964 RESID 108 (K): N 119.379 119.379 118.149 1.230 RESID 108 (K): HA 5.118 5.118 5.038 0.080 RESID 108 (K): C 181.487 181.487 174.567 6.920 RESID 108 (K): CA 54.558 54.558 55.174 -0.616 RESID 108 (K): CB 39.349 39.349 37.112 2.237 RESID 108 (K): H 7.627 7.627 7.862 -0.235 RESID 109 (Y): N 114.203 114.203 117.737 -3.534 RESID 109 (Y): HA 4.577 4.577 4.879 -0.302 RESID 109 (Y): C 181.588 181.588 172.681 8.907 RESID 109 (Y): CA 56.367 56.367 55.737 0.630 RESID 109 (Y): CB 37.795 37.795 40.953 -3.158 RESID 109 (Y): H 9.006 9.006 9.164 -0.158 RESID 110 (I): N 119.840 119.840 118.534 1.306 RESID 110 (I): HA 4.685 4.685 4.707 -0.022 RESID 110 (I): C 178.917 178.917 174.990 3.927 RESID 110 (I): CA 59.240 59.240 59.188 0.052 RESID 110 (I): CB 41.230 41.230 41.305 -0.075 RESID 110 (I): H 8.764 8.764 9.022 -0.258 RESID 111 (I): N 124.346 124.346 126.734 -2.388 RESID 111 (I): HA 4.332 4.332 4.291 0.041 RESID 111 (I): C 175.896 175.896 174.651 1.245 RESID 111 (I): CA 60.701 60.701 60.340 0.361 RESID 111 (I): CB 39.513 39.513 38.183 1.330 RESID 111 (I): H 9.032 9.032 8.573 0.459 RESID 112 (C): N 128.772 128.772 128.127 0.645 RESID 112 (C): HA 5.081 5.081 5.311 -0.230 RESID 112 (C): C 178.268 178.268 174.813 3.455 RESID 112 (C): CA 57.242 57.242 57.701 -0.459 RESID 112 (C): CB 43.955 43.955 28.074 15.881 RESID 112 (C): H 8.517 8.517 8.896 -0.379 RESID 113 (S): N 120.988 120.988 120.781 0.207 RESID 113 (S): HA 4.996 4.996 5.103 -0.107 RESID 113 (S): C 182.750 182.750 172.086 10.664 RESID 113 (S): CA 57.517 57.517 57.818 -0.301 RESID 113 (S): CB 65.528 65.528 65.797 -0.269 RESID 113 (S): H 9.361 9.361 9.606 -0.245 RESID 114 (K): N 123.657 123.657 127.253 -3.596 RESID 114 (K): HA 4.604 4.604 3.978 0.626 RESID 114 (K): C 176.524 176.524 176.398 0.126 RESID 114 (K): CA 54.862 54.862 54.748 0.114 RESID 114 (K): CB 34.383 34.383 32.743 1.640 RESID 114 (K): H 8.899 8.899 9.507 -0.608 RESID 115 (S): N 119.515 119.515 125.601 -6.086 RESID 115 (S): HA 4.589 4.589 4.678 -0.089 RESID 115 (S): C 178.064 178.064 174.484 3.580 RESID 115 (S): CA 56.468 56.468 56.591 -0.123 RESID 115 (S): CB 63.236 63.236 62.251 0.986 RESID 115 (S): H 8.560 8.560 8.935 -0.375 RESID 116 (G): N 118.606 118.606 115.078 3.528 RESID 116 (G): C 178.577 178.577 174.010 4.567 RESID 116 (G): CA 46.947 46.947 46.674 0.273 RESID 116 (G): H 9.067 9.067 8.095 0.972 RESID 117 (S): N 121.443 121.443 118.545 2.898 RESID 117 (S): HA 4.310 4.310 4.496 -0.186 RESID 117 (S): C 180.107 180.107 173.623 6.484 RESID 117 (S): CA 58.416 58.416 57.711 0.705 RESID 117 (S): CB 63.758 63.758 64.476 -0.718 RESID 117 (S): H 8.908 8.908 8.306 0.602 RESID 118 (L): N 123.028 123.028 124.444 -1.416 RESID 118 (L): HA 4.586 4.586 4.670 -0.084 RESID 118 (L): C 177.894 177.894 174.299 3.595 RESID 118 (L): CA 54.117 54.117 54.222 -0.105 RESID 118 (L): CB 44.230 44.230 45.083 -0.853 RESID 118 (L): H 7.763 7.763 7.439 0.324 RESID 119 (W): N 120.523 120.523 126.785 -6.262 RESID 119 (W): HA 5.218 5.218 5.267 -0.049 RESID 119 (W): C 177.735 177.735 175.485 2.250 RESID 119 (W): CA 56.441 56.441 56.365 0.076 RESID 119 (W): CB 32.181 32.181 30.718 1.463 RESID 119 (W): H 8.102 8.102 8.802 -0.700 RESID 120 (Y): N 119.365 119.365 121.359 -1.994 RESID 120 (Y): HA 4.855 4.855 4.717 0.138 RESID 120 (Y): C 179.683 179.683 174.709 4.974 RESID 120 (Y): CA 56.427 56.427 57.916 -1.489 RESID 120 (Y): CB 40.788 40.788 40.022 0.766 RESID 120 (Y): H 9.495 9.495 9.411 0.084 RESID 121 (I): N 111.471 111.471 118.810 -7.339 RESID 121 (I): HA 5.695 5.695 5.636 0.059 RESID 121 (I): C 177.137 177.137 175.650 1.487 RESID 121 (I): CA 58.266 58.266 57.718 0.548 RESID 121 (I): CB 43.191 43.191 41.954 1.237 RESID 121 (I): H 8.338 8.338 8.494 -0.156 RESID 122 (T): N 116.120 116.120 118.602 -2.482 RESID 122 (T): HA 4.493 4.493 4.546 -0.053 RESID 122 (T): C 180.251 180.251 172.204 8.047 RESID 122 (T): CA 61.437 61.437 61.790 -0.353 RESID 122 (T): CB 71.892 71.892 71.093 0.799 RESID 122 (T): H 7.796 7.796 8.501 -0.705 RESID 123 (V): N 128.072 128.072 127.969 0.103 RESID 123 (V): HA 4.272 4.272 4.514 -0.242 RESID 123 (V): C 178.576 178.576 174.495 4.081 RESID 123 (V): CA 62.958 62.958 60.972 1.986 RESID 123 (V): CB 32.032 32.032 32.590 -0.558 RESID 123 (V): H 9.009 9.009 8.557 0.452 RESID 124 (M): N 127.234 127.234 128.137 -0.903 RESID 124 (M): HA 5.053 5.053 4.931 0.122 RESID 124 (M): CA 50.145 50.145 51.065 -0.920 RESID 124 (M): CB 33.625 33.625 33.108 0.517 RESID 124 (M): H 8.799 8.799 8.405 0.394 RESID 125 (P): HA 4.891 4.891 4.633 0.258 RESID 125 (P): C 174.594 174.594 176.065 -1.471 RESID 125 (P): CA 61.564 61.564 62.382 -0.818 RESID 125 (P): CB 31.310 31.310 32.104 -0.794 RESID 126 (C): N 119.444 119.444 123.258 -3.814 RESID 126 (C): HA 5.131 5.131 4.738 0.393 RESID 126 (C): C 177.425 177.425 174.760 2.665 RESID 126 (C): CA 53.556 53.556 57.278 -3.722 RESID 126 (C): CB 38.277 38.277 28.855 9.422 RESID 126 (C): H 8.355 8.355 8.854 -0.499 RESID 127 (S): N 117.888 117.888 117.437 0.451 RESID 127 (S): HA 4.382 4.382 4.435 -0.053 RESID 127 (S): C 178.499 178.499 174.317 4.182 RESID 127 (S): CA 59.179 59.179 58.890 0.289 RESID 127 (S): CB 63.503 63.503 63.708 -0.205 RESID 127 (S): H 8.255 8.255 8.484 -0.229 RESID 128 (I): N 125.176 125.176 123.306 1.870 RESID 128 (I): HA 3.988 3.988 3.878 0.110 RESID 128 (I): C 176.825 176.825 177.416 -0.591 RESID 128 (I): CA 63.307 63.307 63.151 0.156 RESID 128 (I): CB 37.625 37.625 37.955 -0.330 RESID 128 (I): H 8.727 8.727 8.472 0.255 RESID 129 (G): N 114.581 114.581 114.407 0.174 RESID 129 (G): C 178.928 178.928 174.319 4.609 RESID 129 (G): CA 44.884 44.884 45.150 -0.266 RESID 129 (G): H 8.888 8.888 8.514 0.374 RESID 130 (T): N 110.279 110.279 112.640 -2.361 RESID 130 (T): HA 5.294 5.294 5.258 0.036 RESID 130 (T): C 180.377 180.377 172.950 7.427 RESID 130 (T): CA 60.262 60.262 60.035 0.227 RESID 130 (T): CB 72.701 72.701 72.075 0.626 RESID 130 (T): H 8.132 8.132 7.821 0.311 RESID 131 (K): N 117.394 117.394 119.225 -1.831 RESID 131 (K): HA 4.829 4.829 5.114 -0.285 RESID 131 (K): C 179.939 179.939 174.487 5.452 RESID 131 (K): CA 54.053 54.053 54.273 -0.220 RESID 131 (K): CB 35.945 35.945 36.199 -0.254 RESID 131 (K): H 9.579 9.579 9.171 0.408 RESID 132 (F): N 123.518 123.518 123.124 0.394 RESID 132 (F): HA 4.393 4.393 4.869 -0.476 RESID 132 (F): C 178.908 178.908 174.888 4.020 RESID 132 (F): CA 59.926 59.926 58.267 1.659 RESID 132 (F): CB 39.295 39.295 41.059 -1.764 RESID 132 (F): H 9.347 9.347 8.846 0.501 RESID 133 (D): N 130.494 130.494 127.100 3.394 RESID 133 (D): HA 4.976 4.976 4.988 -0.012 RESID 133 (D): CA 49.851 49.851 50.508 -0.657 RESID 133 (D): CB 43.416 43.416 43.219 0.196 RESID 133 (D): H 8.091 8.091 8.231 -0.140 RESID 134 (P): HA 4.077 4.077 4.500 -0.423 RESID 134 (P): C 176.646 176.646 176.913 -0.267 RESID 134 (P): CA 63.636 63.636 64.827 -1.191 RESID 134 (P): CB 32.800 32.800 32.358 0.442 RESID 135 (I): N 118.026 118.026 116.505 1.521 RESID 135 (I): HA 3.900 3.900 4.042 -0.142 RESID 135 (I): C 175.842 175.842 177.767 -1.925 RESID 135 (I): CA 63.390 63.390 61.474 1.915 RESID 135 (I): CB 35.916 35.916 37.785 -1.869 RESID 135 (I): H 7.844 7.844 7.503 0.341 RESID 136 (S): N 113.845 113.845 114.741 -0.896 RESID 136 (S): HA 4.144 4.144 4.205 -0.061 RESID 136 (S): C 178.752 178.752 174.404 4.348 RESID 136 (S): CA 59.461 59.461 60.451 -0.990 RESID 136 (S): CB 63.840 63.840 63.614 0.226 RESID 136 (S): H 7.779 7.779 8.992 -1.213 RESID 137 (R): N 116.720 116.720 116.025 0.695 RESID 137 (R): HA 3.231 3.231 3.818 -0.587 RESID 137 (R): C 180.002 180.002 174.049 5.953 RESID 137 (R): CA 57.110 57.110 56.500 0.610 RESID 137 (R): CB 26.203 26.203 27.165 -0.962 RESID 137 (R): H 7.935 7.935 7.840 0.095 RESID 138 (N): N 113.845 113.845 113.005 0.840 RESID 138 (N): HA 4.701 4.701 4.537 0.164 RESID 138 (N): C 179.580 179.580 172.631 6.949 RESID 138 (N): CA 50.812 50.812 51.502 -0.690 RESID 138 (N): CB 41.745 41.745 41.304 0.441 RESID 138 (N): H 6.857 6.857 6.972 -0.115 RESID 139 (C): N 120.168 120.168 119.869 0.299 RESID 139 (C): HA 5.220 5.220 5.339 -0.119 RESID 139 (C): C 178.616 178.616 175.021 3.595 RESID 139 (C): CA 56.188 56.188 58.308 -2.120 RESID 139 (C): CB 40.808 40.808 26.921 13.887 RESID 139 (C): H 8.519 8.519 8.452 0.067 RESID 140 (V): N 119.928 119.928 121.344 -1.416 RESID 140 (V): HA 4.667 4.667 4.512 0.155 RESID 140 (V): C 178.299 178.299 174.799 3.500 RESID 140 (V): CA 59.138 59.138 59.858 -0.720 RESID 140 (V): CB 35.402 35.402 34.014 1.388 RESID 140 (V): H 9.531 9.531 9.317 0.214 RESID 141 (L): N 121.749 121.749 123.444 -1.695 RESID 141 (L): HA 4.009 4.009 4.195 -0.186 RESID 141 (L): C 176.847 176.847 176.231 0.616 RESID 141 (L): CA 56.842 56.842 56.032 0.810 RESID 141 (L): CB 42.202 42.202 41.367 0.835 RESID 141 (L): H 8.363 8.363 8.533 -0.170 RESID 142 (D): N 123.416 123.416 128.311 -4.895 RESID 142 (D): HA 4.627 4.627 4.665 -0.038 RESID 142 (D): C 179.175 179.175 174.592 4.583 RESID 142 (D): CA 53.044 53.044 54.369 -1.325 RESID 142 (D): CB 40.741 40.741 41.409 -0.668 RESID 142 (D): H 8.271 8.271 8.546 -0.275 N HA C CA CB H RESID 77 (L): -2.306 -0.032 -1.875 1.140 -0.645 0.460 RESID 78 (G): 3.155 ----- 4.343 0.367 ----- -0.207 RESID 79 (S): -1.649 0.214 6.467 -2.957 0.166 -0.302 RESID 80 (D): 2.466 -0.269 3.577 0.829 -0.461 0.571 RESID 81 (L): -0.825 -0.138 3.535 0.330 -3.158 0.181 RESID 82 (I): -2.943 -0.032 2.047 -0.496 1.336 -0.227 RESID 83 (V): -0.451 -0.460 5.787 -0.226 -0.558 -0.506 RESID 84 (H): 4.577 0.037 3.998 1.022 0.412 0.322 RESID 85 (E): -0.782 0.281 -0.352 1.526 1.843 0.066 RESID 86 (G): 6.392 ----- 3.367 1.387 ----- 0.374 RESID 87 (G): 2.982 ----- 4.926 -0.117 ----- 0.278 RESID 88 (K): -1.779 0.047 2.529 0.922 2.021 0.129 RESID 89 (T): -1.496 -0.512 5.972 0.271 2.060 -0.227 RESID 90 (Y): -2.037 -0.032 4.103 -0.515 -0.143 -0.063 RESID 91 (H): 0.174 -0.154 3.601 -0.775 -2.293 0.254 RESID 92 (V): -3.890 0.150 6.459 -1.310 0.716 -0.488 RESID 93 (V): -5.005 -0.464 3.973 0.729 0.210 -0.148 RESID 94 (C): -3.417 0.123 ----- -4.358 14.995 -0.222 RESID 95 (H): ----- -0.080 5.188 -0.892 0.506 ----- RESID 96 (E): -1.754 0.105 3.145 -0.845 0.692 -0.291 RESID 97 (E): -1.519 -0.151 0.327 1.023 0.218 0.433 RESID 98 (G): -2.575 ----- ----- -0.181 ----- 0.164 RESID 99 (P): ----- 0.094 0.810 0.286 0.889 ----- RESID 100 (I): 0.521 -0.174 ----- 1.839 0.736 0.762 RESID 101 (P): ----- -0.432 1.262 0.144 -1.234 ----- RESID 102 (H): 3.222 -0.115 ----- -1.512 -0.224 -0.020 RESID 103 (P): ----- 0.047 ----- -0.546 0.313 ----- RESID 104 (G): -0.299 ----- 6.095 0.431 ----- 2.490 RESID 105 (N): 0.974 -0.138 2.526 1.478 -0.471 -1.074 RESID 106 (V): 5.525 0.811 2.608 -1.528 0.515 0.207 RESID 107 (H): -0.511 -0.464 5.355 -0.144 -1.127 0.964 RESID 108 (K): 1.230 0.080 6.920 -0.616 2.237 -0.235 RESID 109 (Y): -3.534 -0.302 8.907 0.630 -3.158 -0.158 RESID 110 (I): 1.306 -0.022 3.927 0.052 -0.075 -0.258 RESID 111 (I): -2.388 0.041 1.245 0.361 1.330 0.459 RESID 112 (C): 0.645 -0.230 3.455 -0.459 15.881 -0.379 RESID 113 (S): 0.207 -0.107 10.664 -0.301 -0.269 -0.245 RESID 114 (K): -3.596 0.626 0.126 0.114 1.640 -0.608 RESID 115 (S): -6.086 -0.089 3.580 -0.123 0.986 -0.375 RESID 116 (G): 3.528 ----- 4.567 0.273 ----- 0.972 RESID 117 (S): 2.898 -0.186 6.484 0.705 -0.718 0.602 RESID 118 (L): -1.416 -0.084 3.595 -0.105 -0.853 0.324 RESID 119 (W): -6.262 -0.049 2.250 0.076 1.463 -0.700 RESID 120 (Y): -1.994 0.138 4.974 -1.489 0.766 0.084 RESID 121 (I): -7.339 0.059 1.487 0.548 1.237 -0.156 RESID 122 (T): -2.482 -0.053 8.047 -0.353 0.799 -0.705 RESID 123 (V): 0.103 -0.242 4.081 1.986 -0.558 0.452 RESID 124 (M): -0.903 0.122 ----- -0.920 0.517 0.394 RESID 125 (P): ----- 0.258 -1.471 -0.818 -0.794 ----- RESID 126 (C): -3.814 0.393 2.665 -3.722 9.422 -0.499 RESID 127 (S): 0.451 -0.053 4.182 0.289 -0.205 -0.229 RESID 128 (I): 1.870 0.110 -0.591 0.156 -0.330 0.255 RESID 129 (G): 0.174 ----- 4.609 -0.266 ----- 0.374 RESID 130 (T): -2.361 0.036 7.427 0.227 0.626 0.311 RESID 131 (K): -1.831 -0.285 5.452 -0.220 -0.254 0.408 RESID 132 (F): 0.394 -0.476 4.020 1.659 -1.764 0.501 RESID 133 (D): 3.394 -0.012 ----- -0.657 0.196 -0.140 RESID 134 (P): ----- -0.423 -0.267 -1.191 0.442 ----- RESID 135 (I): 1.521 -0.142 -1.925 1.915 -1.869 0.341 RESID 136 (S): -0.896 -0.061 4.348 -0.990 0.226 -1.213 RESID 137 (R): 0.695 -0.587 5.953 0.610 -0.962 0.095 RESID 138 (N): 0.840 0.164 6.949 -0.690 0.441 -0.115 RESID 139 (C): 0.299 -0.119 3.595 -2.120 13.887 0.067 RESID 140 (V): -1.416 0.155 3.500 -0.720 1.388 0.214 RESID 141 (L): -1.695 -0.186 0.616 0.810 0.835 -0.170 RESID 142 (D): -4.895 -0.038 4.583 -1.325 -0.668 -0.275 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 60 Average Difference: 0.610 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 74 Average Difference: -0.037 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 4.474 ppm Count: 60 Average Difference: -3.624 +/- 2.645 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 67 Average Difference: 0.135 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 3.729 ppm Count: 60 Average Difference: -0.996 +/- 3.624 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 60 Average Difference: -0.055 +/- 0.544 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.589 -0.068 RESID 76 (P): C 176.427 176.427 176.110 0.317 RESID 76 (P): CA 63.057 63.057 62.758 0.298 RESID 76 (P): CB 32.361 32.361 30.207 2.154 RESID 77 (L): N 122.647 122.647 120.622 2.025 RESID 77 (L): HA 4.429 4.429 4.505 -0.076 RESID 77 (L): C 175.532 175.532 177.601 -2.069 RESID 77 (L): CA 55.650 55.650 54.212 1.438 RESID 77 (L): CB 42.341 42.341 42.502 -0.161 RESID 77 (L): H 8.571 8.571 7.647 0.924 RESID 78 (G): N 110.072 110.072 106.277 3.795 RESID 78 (G): C 179.395 179.395 174.998 4.397 RESID 78 (G): CA 45.270 45.270 45.611 -0.341 RESID 78 (G): H 8.483 8.483 8.337 0.146 RESID 79 (S): N 115.122 115.122 115.132 -0.010 RESID 79 (S): HA 4.549 4.549 4.125 0.424 RESID 79 (S): C 179.859 179.859 173.296 6.563 RESID 79 (S): CA 58.151 58.151 59.953 -1.802 RESID 79 (S): CB 64.330 64.330 63.629 0.701 RESID 79 (S): H 8.151 8.151 7.986 0.165 RESID 80 (D): N 122.779 122.779 120.242 2.537 RESID 80 (D): HA 4.753 4.753 5.069 -0.316 RESID 80 (D): C 178.137 178.137 174.500 3.637 RESID 80 (D): CA 54.028 54.028 53.004 1.024 RESID 80 (D): CB 41.202 41.202 41.873 -0.672 RESID 80 (D): H 8.294 8.294 7.713 0.581 RESID 81 (L): N 125.106 125.106 126.324 -1.218 RESID 81 (L): HA 4.483 4.483 4.814 -0.331 RESID 81 (L): C 178.326 178.326 174.602 3.724 RESID 81 (L): CA 54.110 54.110 53.157 0.953 RESID 81 (L): CB 42.090 42.090 45.577 -3.487 RESID 81 (L): H 8.532 8.532 8.406 0.126 RESID 82 (I): N 120.036 120.036 123.657 -3.621 RESID 82 (I): HA 4.820 4.820 4.958 -0.138 RESID 82 (I): C 177.782 177.782 175.698 2.084 RESID 82 (I): CA 59.174 59.174 60.276 -1.102 RESID 82 (I): CB 40.919 40.919 39.580 1.339 RESID 82 (I): H 7.848 7.848 7.797 0.051 RESID 83 (V): N 119.733 119.733 119.625 0.108 RESID 83 (V): HA 4.430 4.430 4.771 -0.341 RESID 83 (V): C 179.809 179.809 173.557 6.252 RESID 83 (V): CA 59.453 59.453 59.099 0.354 RESID 83 (V): CB 35.153 35.153 35.666 -0.513 RESID 83 (V): H 8.511 8.511 8.891 -0.380 RESID 84 (H): N 122.907 122.907 115.658 7.249 RESID 84 (H): HA 5.560 5.560 5.549 0.011 RESID 84 (H): C 178.593 178.593 174.730 3.863 RESID 84 (H): CA 54.577 54.577 53.833 0.744 RESID 84 (H): CB 30.967 30.967 31.081 -0.114 RESID 84 (H): H 8.908 8.908 8.187 0.721 RESID 85 (E): N 124.766 124.766 125.559 -0.793 RESID 85 (E): HA 4.766 4.766 4.526 0.240 RESID 85 (E): C 176.641 176.641 177.011 -0.370 RESID 85 (E): CA 56.372 56.372 54.879 1.493 RESID 85 (E): CB 32.921 32.921 31.081 1.839 RESID 85 (E): H 8.979 8.979 9.071 -0.092 RESID 86 (G): N 119.987 119.987 113.514 6.473 RESID 86 (G): C 178.249 178.249 175.018 3.231 RESID 86 (G): CA 47.276 47.276 45.788 1.488 RESID 86 (G): H 9.540 9.540 9.209 0.331 RESID 87 (G): N 108.242 108.242 105.506 2.736 RESID 87 (G): C 179.578 179.578 174.746 4.832 RESID 87 (G): CA 44.941 44.941 45.149 -0.208 RESID 87 (G): H 8.920 8.920 8.760 0.160 RESID 88 (K): N 121.010 121.010 122.838 -1.828 RESID 88 (K): HA 4.618 4.618 4.545 0.073 RESID 88 (K): C 178.241 178.241 175.683 2.558 RESID 88 (K): CA 54.917 54.917 54.029 0.888 RESID 88 (K): CB 35.152 35.152 33.196 1.956 RESID 88 (K): H 7.858 7.858 7.601 0.257 RESID 89 (T): N 117.172 117.172 118.374 -1.202 RESID 89 (T): HA 4.691 4.691 5.180 -0.489 RESID 89 (T): C 180.192 180.192 174.063 6.129 RESID 89 (T): CA 61.646 61.646 61.619 0.027 RESID 89 (T): CB 70.339 70.339 68.746 1.593 RESID 89 (T): H 8.230 8.230 8.431 -0.201 RESID 90 (Y): N 123.521 123.521 126.206 -2.685 RESID 90 (Y): HA 4.679 4.679 4.739 -0.060 RESID 90 (Y): C 179.282 179.282 175.245 4.037 RESID 90 (Y): CA 56.407 56.407 56.996 -0.589 RESID 90 (Y): CB 40.972 40.972 40.950 0.022 RESID 90 (Y): H 8.927 8.927 8.620 0.307 RESID 91 (H): N 120.999 120.999 120.560 0.439 RESID 91 (H): HA 5.086 5.086 5.407 -0.321 RESID 91 (H): C 178.719 178.719 175.220 3.499 RESID 91 (H): CA 54.983 54.983 55.336 -0.353 RESID 91 (H): CB 29.492 29.492 32.060 -2.568 RESID 91 (H): H 8.987 8.987 8.734 0.253 RESID 92 (V): N 120.849 120.849 124.275 -3.426 RESID 92 (V): HA 4.400 4.400 4.262 0.138 RESID 92 (V): C 180.110 180.110 174.005 6.105 RESID 92 (V): CA 60.160 60.160 61.619 -1.459 RESID 92 (V): CB 34.543 34.543 33.401 1.142 RESID 92 (V): H 8.677 8.677 9.216 -0.539 RESID 93 (V): N 121.626 121.626 126.774 -5.148 RESID 93 (V): HA 4.181 4.181 4.751 -0.570 RESID 93 (V): C 178.555 178.555 175.870 2.685 RESID 93 (V): CA 60.547 60.547 60.754 -0.207 RESID 93 (V): CB 34.275 34.275 34.448 -0.173 RESID 93 (V): H 7.997 7.997 8.292 -0.295 RESID 94 (C): N 123.035 123.035 126.850 -3.815 RESID 94 (C): HA 4.393 4.393 4.595 -0.202 RESID 94 (C): CA 53.491 53.491 58.572 -5.081 RESID 94 (C): CB 41.492 41.492 25.613 15.879 RESID 94 (C): H 7.890 7.890 8.610 -0.720 RESID 95 (H): HA 4.433 4.433 4.380 0.053 RESID 95 (H): C 179.991 179.991 174.462 5.529 RESID 95 (H): CA 55.411 55.411 57.759 -2.348 RESID 95 (H): CB 31.275 31.275 30.514 0.761 RESID 96 (E): N 117.019 117.019 116.667 0.352 RESID 96 (E): HA 4.841 4.841 4.730 0.111 RESID 96 (E): C 178.360 178.360 175.039 3.321 RESID 96 (E): CA 54.440 54.440 55.158 -0.719 RESID 96 (E): CB 32.505 32.505 31.664 0.841 RESID 96 (E): H 7.623 7.623 7.827 -0.204 RESID 97 (E): N 121.779 121.779 119.961 1.818 RESID 97 (E): HA 4.443 4.443 4.596 -0.153 RESID 97 (E): C 176.658 176.658 176.679 -0.021 RESID 97 (E): CA 57.932 57.932 56.435 1.497 RESID 97 (E): CB 30.651 30.651 30.106 0.545 RESID 97 (E): H 9.280 9.280 8.699 0.581 RESID 98 (G): N 109.900 109.900 110.686 -0.786 RESID 98 (G): CA 44.276 44.276 44.330 -0.054 RESID 98 (G): H 8.745 8.745 8.673 0.072 RESID 99 (P): HA 5.669 5.669 5.568 0.101 RESID 99 (P): C 176.795 176.795 176.198 0.597 RESID 99 (P): CA 62.571 62.571 62.248 0.322 RESID 99 (P): CB 33.687 33.687 32.892 0.795 RESID 100 (I): N 118.686 118.686 117.531 1.155 RESID 100 (I): HA 4.907 4.907 5.077 -0.170 RESID 100 (I): CA 59.206 59.206 57.597 1.609 RESID 100 (I): CB 40.104 40.104 39.058 1.046 RESID 100 (I): H 9.748 9.748 8.972 0.776 RESID 101 (P): HA 4.131 4.131 4.652 -0.521 RESID 101 (P): C 177.525 177.525 176.357 1.168 RESID 101 (P): CA 63.083 63.083 63.043 0.040 RESID 101 (P): CB 31.670 31.670 32.928 -1.258 RESID 102 (H): N 123.222 123.222 119.562 3.660 RESID 102 (H): HA 4.588 4.588 4.743 -0.155 RESID 102 (H): CA 52.564 52.564 54.167 -1.603 RESID 102 (H): CB 31.870 31.870 32.204 -0.334 RESID 102 (H): H 8.717 8.717 8.657 0.060 RESID 103 (P): HA 4.281 4.281 4.263 0.018 RESID 103 (P): CA 63.475 63.475 63.986 -0.511 RESID 103 (P): CB 31.986 31.986 31.783 0.203 RESID 104 (G): N 106.530 106.530 106.709 -0.179 RESID 104 (G): C 180.058 180.058 173.690 6.368 RESID 104 (G): CA 44.711 44.711 44.099 0.612 RESID 104 (G): H 9.682 9.682 7.344 2.338 RESID 105 (N): N 118.099 118.099 117.092 1.007 RESID 105 (N): HA 4.676 4.676 4.758 -0.082 RESID 105 (N): C 178.082 178.082 175.550 2.532 RESID 105 (N): CA 53.234 53.234 51.826 1.408 RESID 105 (N): CB 39.173 39.173 39.519 -0.346 RESID 105 (N): H 6.870 6.870 7.757 -0.887 RESID 106 (V): N 123.752 123.752 120.218 3.534 RESID 106 (V): HA 4.579 4.579 3.763 0.816 RESID 106 (V): C 178.463 178.463 176.322 2.141 RESID 106 (V): CA 63.313 63.313 64.864 -1.551 RESID 106 (V): CB 31.612 31.612 31.052 0.560 RESID 106 (V): H 8.774 8.774 8.524 0.250 RESID 107 (H): N 116.712 116.712 118.115 -1.403 RESID 107 (H): HA 4.590 4.590 4.908 -0.318 RESID 107 (H): C 180.421 180.421 175.710 4.711 RESID 107 (H): CA 56.649 56.649 57.127 -0.478 RESID 107 (H): CB 27.754 27.754 29.326 -1.572 RESID 107 (H): H 9.171 9.171 8.252 0.919 RESID 108 (K): N 119.379 119.379 117.430 1.949 RESID 108 (K): HA 5.118 5.118 5.039 0.079 RESID 108 (K): C 181.487 181.487 174.578 6.909 RESID 108 (K): CA 54.558 54.558 55.162 -0.604 RESID 108 (K): CB 39.349 39.349 36.773 2.576 RESID 108 (K): H 7.627 7.627 7.817 -0.190 RESID 109 (Y): N 114.203 114.203 117.557 -3.354 RESID 109 (Y): HA 4.577 4.577 4.910 -0.334 RESID 109 (Y): C 181.588 181.588 172.762 8.826 RESID 109 (Y): CA 56.367 56.367 55.862 0.505 RESID 109 (Y): CB 37.795 37.795 41.074 -3.279 RESID 109 (Y): H 9.006 9.006 9.232 -0.226 RESID 110 (I): N 119.840 119.840 118.242 1.598 RESID 110 (I): HA 4.685 4.685 4.603 0.082 RESID 110 (I): C 178.917 178.917 174.874 4.043 RESID 110 (I): CA 59.240 59.240 59.341 -0.101 RESID 110 (I): CB 41.230 41.230 41.621 -0.391 RESID 110 (I): H 8.764 8.764 9.077 -0.313 RESID 111 (I): N 124.346 124.346 126.799 -2.453 RESID 111 (I): HA 4.332 4.332 4.440 -0.108 RESID 111 (I): C 175.896 175.896 174.780 1.116 RESID 111 (I): CA 60.701 60.701 60.176 0.525 RESID 111 (I): CB 39.513 39.513 38.309 1.204 RESID 111 (I): H 9.032 9.032 8.664 0.368 RESID 112 (C): N 128.772 128.772 128.717 0.055 RESID 112 (C): HA 5.081 5.081 4.983 0.098 RESID 112 (C): C 178.268 178.268 174.419 3.849 RESID 112 (C): CA 57.242 57.242 58.063 -0.821 RESID 112 (C): CB 43.955 43.955 27.720 16.235 RESID 112 (C): H 8.517 8.517 8.678 -0.161 RESID 113 (S): N 120.988 120.988 120.116 0.872 RESID 113 (S): HA 4.996 4.996 4.891 0.105 RESID 113 (S): C 182.750 182.750 172.581 10.169 RESID 113 (S): CA 57.517 57.517 56.880 0.636 RESID 113 (S): CB 65.528 65.528 65.797 -0.269 RESID 113 (S): H 9.361 9.361 9.399 -0.038 RESID 114 (K): N 123.657 123.657 125.697 -2.040 RESID 114 (K): HA 4.604 4.604 4.361 0.243 RESID 114 (K): C 176.524 176.524 176.356 0.168 RESID 114 (K): CA 54.862 54.862 55.070 -0.208 RESID 114 (K): CB 34.383 34.383 33.144 1.239 RESID 114 (K): H 8.899 8.899 8.674 0.225 RESID 115 (S): N 119.515 119.515 124.997 -5.482 RESID 115 (S): HA 4.589 4.589 4.530 0.059 RESID 115 (S): C 178.064 178.064 174.862 3.202 RESID 115 (S): CA 56.468 56.468 58.543 -2.075 RESID 115 (S): CB 63.236 63.236 62.412 0.824 RESID 115 (S): H 8.560 8.560 9.123 -0.563 RESID 116 (G): N 118.606 118.606 115.764 2.842 RESID 116 (G): C 178.577 178.577 173.939 4.638 RESID 116 (G): CA 46.947 46.947 46.335 0.612 RESID 116 (G): H 9.067 9.067 8.240 0.827 RESID 117 (S): N 121.443 121.443 118.784 2.659 RESID 117 (S): HA 4.310 4.310 4.492 -0.182 RESID 117 (S): C 180.107 180.107 173.673 6.434 RESID 117 (S): CA 58.416 58.416 57.652 0.764 RESID 117 (S): CB 63.758 63.758 64.291 -0.533 RESID 117 (S): H 8.908 8.908 8.136 0.772 RESID 118 (L): N 123.028 123.028 124.574 -1.546 RESID 118 (L): HA 4.586 4.586 4.560 0.026 RESID 118 (L): C 177.894 177.894 174.833 3.061 RESID 118 (L): CA 54.117 54.117 53.700 0.417 RESID 118 (L): CB 44.230 44.230 43.674 0.556 RESID 118 (L): H 7.763 7.763 7.592 0.171 RESID 119 (W): N 120.523 120.523 124.182 -3.659 RESID 119 (W): HA 5.218 5.218 4.899 0.319 RESID 119 (W): C 177.735 177.735 176.157 1.578 RESID 119 (W): CA 56.441 56.441 57.098 -0.657 RESID 119 (W): CB 32.181 32.181 30.459 1.722 RESID 119 (W): H 8.102 8.102 8.586 -0.484 RESID 120 (Y): N 119.365 119.365 123.141 -3.776 RESID 120 (Y): HA 4.855 4.855 4.828 0.027 RESID 120 (Y): C 179.683 179.683 175.071 4.612 RESID 120 (Y): CA 56.427 56.427 57.531 -1.104 RESID 120 (Y): CB 40.788 40.788 40.677 0.111 RESID 120 (Y): H 9.495 9.495 9.504 -0.009 RESID 121 (I): N 111.471 111.471 119.401 -7.930 RESID 121 (I): HA 5.695 5.695 5.551 0.144 RESID 121 (I): C 177.137 177.137 175.479 1.658 RESID 121 (I): CA 58.266 58.266 58.435 -0.169 RESID 121 (I): CB 43.191 43.191 41.967 1.224 RESID 121 (I): H 8.338 8.338 8.576 -0.238 RESID 122 (T): N 116.120 116.120 119.157 -3.037 RESID 122 (T): HA 4.493 4.493 4.509 -0.016 RESID 122 (T): C 180.251 180.251 172.360 7.891 RESID 122 (T): CA 61.437 61.437 61.969 -0.532 RESID 122 (T): CB 71.892 71.892 70.646 1.246 RESID 122 (T): H 7.796 7.796 8.447 -0.651 RESID 123 (V): N 128.072 128.072 127.317 0.755 RESID 123 (V): HA 4.272 4.272 4.447 -0.175 RESID 123 (V): C 178.576 178.576 174.515 4.061 RESID 123 (V): CA 62.958 62.958 61.418 1.540 RESID 123 (V): CB 32.032 32.032 32.747 -0.715 RESID 123 (V): H 9.009 9.009 8.457 0.552 RESID 124 (M): N 127.234 127.234 128.946 -1.712 RESID 124 (M): HA 5.053 5.053 4.863 0.190 RESID 124 (M): CA 50.145 50.145 51.073 -0.928 RESID 124 (M): CB 33.625 33.625 33.312 0.312 RESID 124 (M): H 8.799 8.799 8.332 0.467 RESID 125 (P): HA 4.891 4.891 4.578 0.313 RESID 125 (P): C 174.594 174.594 176.047 -1.453 RESID 125 (P): CA 61.564 61.564 62.343 -0.779 RESID 125 (P): CB 31.310 31.310 31.991 -0.681 RESID 126 (C): N 119.444 119.444 123.314 -3.870 RESID 126 (C): HA 5.131 5.131 4.753 0.378 RESID 126 (C): C 177.425 177.425 174.631 2.794 RESID 126 (C): CA 53.556 53.556 57.433 -3.877 RESID 126 (C): CB 38.277 38.277 28.938 9.339 RESID 126 (C): H 8.355 8.355 8.867 -0.512 RESID 127 (S): N 117.888 117.888 116.754 1.134 RESID 127 (S): HA 4.382 4.382 4.436 -0.054 RESID 127 (S): C 178.499 178.499 174.409 4.090 RESID 127 (S): CA 59.179 59.179 58.794 0.385 RESID 127 (S): CB 63.503 63.503 63.461 0.042 RESID 127 (S): H 8.255 8.255 8.629 -0.374 RESID 128 (I): N 125.176 125.176 123.508 1.668 RESID 128 (I): HA 3.988 3.988 3.622 0.366 RESID 128 (I): C 176.825 176.825 177.664 -0.839 RESID 128 (I): CA 63.307 63.307 63.217 0.090 RESID 128 (I): CB 37.625 37.625 37.883 -0.258 RESID 128 (I): H 8.727 8.727 8.386 0.341 RESID 129 (G): N 114.581 114.581 114.460 0.121 RESID 129 (G): C 178.928 178.928 174.260 4.668 RESID 129 (G): CA 44.884 44.884 45.241 -0.357 RESID 129 (G): H 8.888 8.888 8.478 0.410 RESID 130 (T): N 110.279 110.279 112.794 -2.515 RESID 130 (T): HA 5.294 5.294 5.409 -0.115 RESID 130 (T): C 180.377 180.377 172.951 7.426 RESID 130 (T): CA 60.262 60.262 60.265 -0.003 RESID 130 (T): CB 72.701 72.701 72.310 0.391 RESID 130 (T): H 8.132 8.132 7.746 0.386 RESID 131 (K): N 117.394 117.394 119.431 -2.037 RESID 131 (K): HA 4.829 4.829 5.226 -0.397 RESID 131 (K): C 179.939 179.939 174.639 5.300 RESID 131 (K): CA 54.053 54.053 54.245 -0.192 RESID 131 (K): CB 35.945 35.945 36.191 -0.246 RESID 131 (K): H 9.579 9.579 9.055 0.524 RESID 132 (F): N 123.518 123.518 123.725 -0.207 RESID 132 (F): HA 4.393 4.393 4.946 -0.553 RESID 132 (F): C 178.908 178.908 174.921 3.987 RESID 132 (F): CA 59.926 59.926 58.361 1.565 RESID 132 (F): CB 39.295 39.295 40.641 -1.346 RESID 132 (F): H 9.347 9.347 8.547 0.800 RESID 133 (D): N 130.494 130.494 127.775 2.719 RESID 133 (D): HA 4.976 4.976 4.960 0.016 RESID 133 (D): CA 49.851 49.851 50.730 -0.879 RESID 133 (D): CB 43.416 43.416 43.355 0.061 RESID 133 (D): H 8.091 8.091 8.347 -0.256 RESID 134 (P): HA 4.077 4.077 4.471 -0.394 RESID 134 (P): C 176.646 176.646 177.110 -0.464 RESID 134 (P): CA 63.636 63.636 64.874 -1.238 RESID 134 (P): CB 32.800 32.800 32.475 0.325 RESID 135 (I): N 118.026 118.026 116.869 1.157 RESID 135 (I): HA 3.900 3.900 3.964 -0.064 RESID 135 (I): C 175.842 175.842 176.908 -1.066 RESID 135 (I): CA 63.390 63.390 62.710 0.680 RESID 135 (I): CB 35.916 35.916 38.224 -2.308 RESID 135 (I): H 7.844 7.844 7.537 0.307 RESID 136 (S): N 113.845 113.845 113.888 -0.043 RESID 136 (S): HA 4.144 4.144 4.237 -0.093 RESID 136 (S): C 178.752 178.752 174.295 4.457 RESID 136 (S): CA 59.461 59.461 60.040 -0.579 RESID 136 (S): CB 63.840 63.840 63.793 0.047 RESID 136 (S): H 7.779 7.779 8.918 -1.139 RESID 137 (R): N 116.720 116.720 116.597 0.123 RESID 137 (R): HA 3.231 3.231 3.585 -0.354 RESID 137 (R): C 180.002 180.002 174.025 5.977 RESID 137 (R): CA 57.110 57.110 56.148 0.962 RESID 137 (R): CB 26.203 26.203 27.320 -1.117 RESID 137 (R): H 7.935 7.935 7.787 0.148 RESID 138 (N): N 113.845 113.845 113.523 0.322 RESID 138 (N): HA 4.701 4.701 4.594 0.107 RESID 138 (N): C 179.580 179.580 172.519 7.061 RESID 138 (N): CA 50.812 50.812 51.629 -0.817 RESID 138 (N): CB 41.745 41.745 40.907 0.838 RESID 138 (N): H 6.857 6.857 6.955 -0.098 RESID 139 (C): N 120.168 120.168 119.839 0.329 RESID 139 (C): HA 5.220 5.220 5.385 -0.165 RESID 139 (C): C 178.616 178.616 175.275 3.341 RESID 139 (C): CA 56.188 56.188 58.011 -1.823 RESID 139 (C): CB 40.808 40.808 27.530 13.278 RESID 139 (C): H 8.519 8.519 8.500 0.019 RESID 140 (V): N 119.928 119.928 120.359 -0.431 RESID 140 (V): HA 4.667 4.667 4.629 0.038 RESID 140 (V): C 178.299 178.299 174.918 3.381 RESID 140 (V): CA 59.138 59.138 59.458 -0.320 RESID 140 (V): CB 35.402 35.402 34.364 1.038 RESID 140 (V): H 9.531 9.531 9.219 0.312 RESID 141 (L): N 121.749 121.749 123.083 -1.334 RESID 141 (L): HA 4.009 4.009 4.185 -0.176 RESID 141 (L): C 176.847 176.847 175.944 0.903 RESID 141 (L): CA 56.842 56.842 55.973 0.869 RESID 141 (L): CB 42.202 42.202 40.952 1.250 RESID 141 (L): H 8.363 8.363 8.529 -0.166 RESID 142 (D): N 123.416 123.416 128.226 -4.810 RESID 142 (D): HA 4.627 4.627 4.693 -0.066 RESID 142 (D): C 179.175 179.175 175.221 3.954 RESID 142 (D): CA 53.044 53.044 53.623 -0.579 RESID 142 (D): CB 40.741 40.741 41.397 -0.656 RESID 142 (D): H 8.271 8.271 8.450 -0.179 N HA C CA CB H RESID 77 (L): 2.025 -0.076 -2.069 1.438 -0.161 0.924 RESID 78 (G): 3.795 ----- 4.397 -0.341 ----- 0.146 RESID 79 (S): -0.010 0.424 6.563 -1.802 0.701 0.165 RESID 80 (D): 2.537 -0.316 3.637 1.024 -0.672 0.581 RESID 81 (L): -1.218 -0.331 3.724 0.953 -3.487 0.126 RESID 82 (I): -3.621 -0.138 2.084 -1.102 1.339 0.051 RESID 83 (V): 0.108 -0.341 6.252 0.354 -0.513 -0.380 RESID 84 (H): 7.249 0.011 3.863 0.744 -0.114 0.721 RESID 85 (E): -0.793 0.240 -0.370 1.493 1.839 -0.092 RESID 86 (G): 6.473 ----- 3.231 1.488 ----- 0.331 RESID 87 (G): 2.736 ----- 4.832 -0.208 ----- 0.160 RESID 88 (K): -1.828 0.073 2.558 0.888 1.956 0.257 RESID 89 (T): -1.202 -0.489 6.129 0.027 1.593 -0.201 RESID 90 (Y): -2.685 -0.060 4.037 -0.589 0.022 0.307 RESID 91 (H): 0.439 -0.321 3.499 -0.353 -2.568 0.253 RESID 92 (V): -3.426 0.138 6.105 -1.459 1.142 -0.539 RESID 93 (V): -5.148 -0.570 2.685 -0.207 -0.173 -0.295 RESID 94 (C): -3.815 -0.202 ----- -5.081 15.879 -0.720 RESID 95 (H): ----- 0.053 5.529 -2.348 0.761 ----- RESID 96 (E): 0.352 0.111 3.321 -0.719 0.841 -0.204 RESID 97 (E): 1.818 -0.153 -0.021 1.497 0.545 0.581 RESID 98 (G): -0.786 ----- ----- -0.054 ----- 0.072 RESID 99 (P): ----- 0.101 0.597 0.322 0.795 ----- RESID 100 (I): 1.155 -0.170 ----- 1.609 1.046 0.776 RESID 101 (P): ----- -0.521 1.168 0.040 -1.258 ----- RESID 102 (H): 3.660 -0.155 ----- -1.603 -0.334 0.060 RESID 103 (P): ----- 0.018 ----- -0.511 0.203 ----- RESID 104 (G): -0.179 ----- 6.368 0.612 ----- 2.338 RESID 105 (N): 1.007 -0.082 2.532 1.408 -0.346 -0.887 RESID 106 (V): 3.534 0.816 2.141 -1.551 0.560 0.250 RESID 107 (H): -1.403 -0.318 4.711 -0.478 -1.572 0.919 RESID 108 (K): 1.949 0.079 6.909 -0.604 2.576 -0.190 RESID 109 (Y): -3.354 -0.334 8.826 0.505 -3.279 -0.226 RESID 110 (I): 1.598 0.082 4.043 -0.101 -0.391 -0.313 RESID 111 (I): -2.453 -0.108 1.116 0.525 1.204 0.368 RESID 112 (C): 0.055 0.098 3.849 -0.821 16.235 -0.161 RESID 113 (S): 0.872 0.105 10.169 0.636 -0.269 -0.038 RESID 114 (K): -2.040 0.243 0.168 -0.208 1.239 0.225 RESID 115 (S): -5.482 0.059 3.202 -2.075 0.824 -0.563 RESID 116 (G): 2.842 ----- 4.638 0.612 ----- 0.827 RESID 117 (S): 2.659 -0.182 6.434 0.764 -0.533 0.772 RESID 118 (L): -1.546 0.026 3.061 0.417 0.556 0.171 RESID 119 (W): -3.659 0.319 1.578 -0.657 1.722 -0.484 RESID 120 (Y): -3.776 0.027 4.612 -1.104 0.111 -0.009 RESID 121 (I): -7.930 0.144 1.658 -0.169 1.224 -0.238 RESID 122 (T): -3.037 -0.016 7.891 -0.532 1.246 -0.651 RESID 123 (V): 0.755 -0.175 4.061 1.540 -0.715 0.552 RESID 124 (M): -1.712 0.190 ----- -0.928 0.312 0.467 RESID 125 (P): ----- 0.313 -1.453 -0.779 -0.681 ----- RESID 126 (C): -3.870 0.378 2.794 -3.877 9.339 -0.512 RESID 127 (S): 1.134 -0.054 4.090 0.385 0.042 -0.374 RESID 128 (I): 1.668 0.366 -0.839 0.090 -0.258 0.341 RESID 129 (G): 0.121 ----- 4.668 -0.357 ----- 0.410 RESID 130 (T): -2.515 -0.115 7.426 -0.003 0.391 0.386 RESID 131 (K): -2.037 -0.397 5.300 -0.192 -0.246 0.524 RESID 132 (F): -0.207 -0.553 3.987 1.565 -1.346 0.800 RESID 133 (D): 2.719 0.016 ----- -0.879 0.061 -0.256 RESID 134 (P): ----- -0.394 -0.464 -1.238 0.325 ----- RESID 135 (I): 1.157 -0.064 -1.066 0.680 -2.308 0.307 RESID 136 (S): -0.043 -0.093 4.457 -0.579 0.047 -1.139 RESID 137 (R): 0.123 -0.354 5.977 0.962 -1.117 0.148 RESID 138 (N): 0.322 0.107 7.061 -0.817 0.838 -0.098 RESID 139 (C): 0.329 -0.165 3.341 -1.823 13.278 0.019 RESID 140 (V): -0.431 0.038 3.381 -0.320 1.038 0.312 RESID 141 (L): -1.334 -0.176 0.903 0.869 1.250 -0.166 RESID 142 (D): -4.810 -0.066 3.954 -0.579 -0.656 -0.179 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 60 Average Difference: 0.353 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 74 Average Difference: -0.029 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 4.404 ppm Count: 60 Average Difference: -3.559 +/- 2.616 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 67 Average Difference: 0.199 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 3.800 ppm Count: 60 Average Difference: -1.037 +/- 3.686 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 60 Average Difference: -0.112 +/- 0.541 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.360 0.161 RESID 76 (P): C 176.427 176.427 177.155 -0.728 RESID 76 (P): CA 63.057 63.057 63.956 -0.899 RESID 76 (P): CB 32.361 32.361 32.119 0.242 RESID 77 (L): N 122.647 122.647 118.762 3.885 RESID 77 (L): HA 4.429 4.429 4.285 0.144 RESID 77 (L): C 175.532 175.532 176.999 -1.467 RESID 77 (L): CA 55.650 55.650 54.447 1.203 RESID 77 (L): CB 42.341 42.341 42.972 -0.631 RESID 77 (L): H 8.571 8.571 7.479 1.092 RESID 78 (G): N 110.072 110.072 105.912 4.160 RESID 78 (G): C 179.395 179.395 174.749 4.646 RESID 78 (G): CA 45.270 45.270 45.153 0.117 RESID 78 (G): H 8.483 8.483 8.607 -0.124 RESID 79 (S): N 115.122 115.122 115.473 -0.351 RESID 79 (S): HA 4.549 4.549 3.978 0.571 RESID 79 (S): C 179.859 179.859 173.478 6.381 RESID 79 (S): CA 58.151 58.151 60.364 -2.213 RESID 79 (S): CB 64.330 64.330 63.708 0.622 RESID 79 (S): H 8.151 8.151 8.464 -0.313 RESID 80 (D): N 122.779 122.779 116.363 6.416 RESID 80 (D): HA 4.753 4.753 5.324 -0.571 RESID 80 (D): C 178.137 178.137 174.180 3.957 RESID 80 (D): CA 54.028 54.028 52.676 1.352 RESID 80 (D): CB 41.202 41.202 44.710 -3.508 RESID 80 (D): H 8.294 8.294 7.372 0.922 RESID 81 (L): N 125.106 125.106 122.833 2.273 RESID 81 (L): HA 4.483 4.483 4.820 -0.337 RESID 81 (L): C 178.326 178.326 174.665 3.661 RESID 81 (L): CA 54.110 54.110 53.815 0.295 RESID 81 (L): CB 42.090 42.090 46.205 -4.115 RESID 81 (L): H 8.532 8.532 8.770 -0.237 RESID 82 (I): N 120.036 120.036 125.079 -5.043 RESID 82 (I): HA 4.820 4.820 4.720 0.100 RESID 82 (I): C 177.782 177.782 175.752 2.030 RESID 82 (I): CA 59.174 59.174 60.534 -1.360 RESID 82 (I): CB 40.919 40.919 39.053 1.866 RESID 82 (I): H 7.848 7.848 8.335 -0.487 RESID 83 (V): N 119.733 119.733 121.815 -2.082 RESID 83 (V): HA 4.430 4.430 4.758 -0.328 RESID 83 (V): C 179.809 179.809 174.143 5.666 RESID 83 (V): CA 59.453 59.453 59.289 0.164 RESID 83 (V): CB 35.153 35.153 35.782 -0.630 RESID 83 (V): H 8.511 8.511 8.862 -0.351 RESID 84 (H): N 122.907 122.907 120.067 2.840 RESID 84 (H): HA 5.560 5.560 5.414 0.146 RESID 84 (H): C 178.593 178.593 174.658 3.935 RESID 84 (H): CA 54.577 54.577 55.266 -0.689 RESID 84 (H): CB 30.967 30.967 30.543 0.424 RESID 84 (H): H 8.908 8.908 8.556 0.352 RESID 85 (E): N 124.766 124.766 124.653 0.113 RESID 85 (E): HA 4.766 4.766 4.639 0.127 RESID 85 (E): C 176.641 176.641 177.133 -0.492 RESID 85 (E): CA 56.372 56.372 54.815 1.557 RESID 85 (E): CB 32.921 32.921 30.564 2.357 RESID 85 (E): H 8.979 8.979 9.162 -0.183 RESID 86 (G): N 119.987 119.987 114.745 5.242 RESID 86 (G): C 178.249 178.249 174.746 3.503 RESID 86 (G): CA 47.276 47.276 45.514 1.762 RESID 86 (G): H 9.540 9.540 9.121 0.419 RESID 87 (G): N 108.242 108.242 105.061 3.181 RESID 87 (G): C 179.578 179.578 174.777 4.801 RESID 87 (G): CA 44.941 44.941 45.206 -0.265 RESID 87 (G): H 8.920 8.920 8.622 0.298 RESID 88 (K): N 121.010 121.010 122.522 -1.512 RESID 88 (K): HA 4.618 4.618 4.596 0.022 RESID 88 (K): C 178.241 178.241 175.626 2.615 RESID 88 (K): CA 54.917 54.917 54.070 0.847 RESID 88 (K): CB 35.152 35.152 33.888 1.264 RESID 88 (K): H 7.858 7.858 7.727 0.131 RESID 89 (T): N 117.172 117.172 117.205 -0.033 RESID 89 (T): HA 4.691 4.691 4.972 -0.281 RESID 89 (T): C 180.192 180.192 174.058 6.134 RESID 89 (T): CA 61.646 61.646 61.517 0.129 RESID 89 (T): CB 70.339 70.339 68.950 1.389 RESID 89 (T): H 8.230 8.230 8.263 -0.033 RESID 90 (Y): N 123.521 123.521 125.756 -2.235 RESID 90 (Y): HA 4.679 4.679 4.799 -0.120 RESID 90 (Y): C 179.282 179.282 174.931 4.351 RESID 90 (Y): CA 56.407 56.407 56.677 -0.270 RESID 90 (Y): CB 40.972 40.972 42.251 -1.278 RESID 90 (Y): H 8.927 8.927 8.682 0.245 RESID 91 (H): N 120.999 120.999 121.291 -0.292 RESID 91 (H): HA 5.086 5.086 4.718 0.368 RESID 91 (H): C 178.719 178.719 174.695 4.024 RESID 91 (H): CA 54.983 54.983 55.847 -0.864 RESID 91 (H): CB 29.492 29.492 31.402 -1.910 RESID 91 (H): H 8.987 8.987 8.771 0.216 RESID 92 (V): N 120.849 120.849 124.706 -3.857 RESID 92 (V): HA 4.400 4.400 4.228 0.172 RESID 92 (V): C 180.110 180.110 173.953 6.157 RESID 92 (V): CA 60.160 60.160 61.581 -1.421 RESID 92 (V): CB 34.543 34.543 33.348 1.195 RESID 92 (V): H 8.677 8.677 8.992 -0.315 RESID 93 (V): N 121.626 121.626 126.336 -4.710 RESID 93 (V): HA 4.181 4.181 4.565 -0.384 RESID 93 (V): C 178.555 178.555 175.428 3.127 RESID 93 (V): CA 60.547 60.547 60.043 0.504 RESID 93 (V): CB 34.275 34.275 34.117 0.159 RESID 93 (V): H 7.997 7.997 8.279 -0.282 RESID 94 (C): N 123.035 123.035 125.678 -2.643 RESID 94 (C): HA 4.393 4.393 4.513 -0.120 RESID 94 (C): CA 53.491 53.491 58.153 -4.662 RESID 94 (C): CB 41.492 41.492 26.727 14.765 RESID 94 (C): H 7.890 7.890 7.984 -0.094 RESID 95 (H): HA 4.433 4.433 4.498 -0.065 RESID 95 (H): C 179.991 179.991 174.983 5.008 RESID 95 (H): CA 55.411 55.411 56.908 -1.497 RESID 95 (H): CB 31.275 31.275 30.459 0.816 RESID 96 (E): N 117.019 117.019 118.492 -1.473 RESID 96 (E): HA 4.841 4.841 4.699 0.142 RESID 96 (E): C 178.360 178.360 175.063 3.297 RESID 96 (E): CA 54.440 54.440 55.335 -0.895 RESID 96 (E): CB 32.505 32.505 32.797 -0.292 RESID 96 (E): H 7.623 7.623 7.766 -0.143 RESID 97 (E): N 121.779 121.779 120.605 1.174 RESID 97 (E): HA 4.443 4.443 4.702 -0.259 RESID 97 (E): C 176.658 176.658 175.823 0.835 RESID 97 (E): CA 57.932 57.932 56.303 1.629 RESID 97 (E): CB 30.651 30.651 30.290 0.361 RESID 97 (E): H 9.280 9.280 8.802 0.478 RESID 98 (G): N 109.900 109.900 111.335 -1.435 RESID 98 (G): CA 44.276 44.276 44.846 -0.570 RESID 98 (G): H 8.745 8.745 7.918 0.827 RESID 99 (P): HA 5.669 5.669 5.657 0.012 RESID 99 (P): C 176.795 176.795 175.842 0.953 RESID 99 (P): CA 62.571 62.571 62.226 0.345 RESID 99 (P): CB 33.687 33.687 33.025 0.662 RESID 100 (I): N 118.686 118.686 118.127 0.559 RESID 100 (I): HA 4.907 4.907 5.126 -0.219 RESID 100 (I): CA 59.206 59.206 57.096 2.110 RESID 100 (I): CB 40.104 40.104 39.318 0.786 RESID 100 (I): H 9.748 9.748 8.847 0.901 RESID 101 (P): HA 4.131 4.131 4.680 -0.549 RESID 101 (P): C 177.525 177.525 176.414 1.111 RESID 101 (P): CA 63.083 63.083 62.988 0.095 RESID 101 (P): CB 31.670 31.670 33.008 -1.338 RESID 102 (H): N 123.222 123.222 119.334 3.888 RESID 102 (H): HA 4.588 4.588 4.762 -0.174 RESID 102 (H): CA 52.564 52.564 54.148 -1.584 RESID 102 (H): CB 31.870 31.870 32.307 -0.437 RESID 102 (H): H 8.717 8.717 8.576 0.141 RESID 103 (P): HA 4.281 4.281 4.266 0.015 RESID 103 (P): CA 63.475 63.475 64.485 -1.010 RESID 103 (P): CB 31.986 31.986 31.861 0.125 RESID 104 (G): N 106.530 106.530 105.521 1.009 RESID 104 (G): C 180.058 180.058 173.251 6.807 RESID 104 (G): CA 44.711 44.711 44.179 0.532 RESID 104 (G): H 9.682 9.682 7.764 1.918 RESID 105 (N): N 118.099 118.099 117.555 0.544 RESID 105 (N): HA 4.676 4.676 4.693 -0.017 RESID 105 (N): C 178.082 178.082 175.600 2.482 RESID 105 (N): CA 53.234 53.234 52.260 0.974 RESID 105 (N): CB 39.173 39.173 39.087 0.086 RESID 105 (N): H 6.870 6.870 7.715 -0.845 RESID 106 (V): N 123.752 123.752 117.715 6.037 RESID 106 (V): HA 4.579 4.579 3.817 0.762 RESID 106 (V): C 178.463 178.463 176.378 2.085 RESID 106 (V): CA 63.313 63.313 64.717 -1.404 RESID 106 (V): CB 31.612 31.612 31.219 0.393 RESID 106 (V): H 8.774 8.774 8.404 0.370 RESID 107 (H): N 116.712 116.712 118.063 -1.351 RESID 107 (H): HA 4.590 4.590 4.835 -0.245 RESID 107 (H): C 180.421 180.421 175.105 5.316 RESID 107 (H): CA 56.649 56.649 57.026 -0.377 RESID 107 (H): CB 27.754 27.754 29.151 -1.397 RESID 107 (H): H 9.171 9.171 8.185 0.986 RESID 108 (K): N 119.379 119.379 117.288 2.091 RESID 108 (K): HA 5.118 5.118 5.055 0.063 RESID 108 (K): C 181.487 181.487 174.603 6.884 RESID 108 (K): CA 54.558 54.558 54.989 -0.431 RESID 108 (K): CB 39.349 39.349 36.857 2.492 RESID 108 (K): H 7.627 7.627 7.771 -0.144 RESID 109 (Y): N 114.203 114.203 117.432 -3.229 RESID 109 (Y): HA 4.577 4.577 4.975 -0.398 RESID 109 (Y): C 181.588 181.588 172.709 8.879 RESID 109 (Y): CA 56.367 56.367 55.904 0.463 RESID 109 (Y): CB 37.795 37.795 41.192 -3.397 RESID 109 (Y): H 9.006 9.006 8.980 0.026 RESID 110 (I): N 119.840 119.840 118.374 1.466 RESID 110 (I): HA 4.685 4.685 4.820 -0.135 RESID 110 (I): C 178.917 178.917 174.988 3.929 RESID 110 (I): CA 59.240 59.240 59.273 -0.033 RESID 110 (I): CB 41.230 41.230 41.475 -0.245 RESID 110 (I): H 8.764 8.764 9.109 -0.345 RESID 111 (I): N 124.346 124.346 126.058 -1.712 RESID 111 (I): HA 4.332 4.332 4.394 -0.062 RESID 111 (I): C 175.896 175.896 174.984 0.912 RESID 111 (I): CA 60.701 60.701 60.129 0.572 RESID 111 (I): CB 39.513 39.513 38.206 1.306 RESID 111 (I): H 9.032 9.032 8.680 0.352 RESID 112 (C): N 128.772 128.772 129.388 -0.616 RESID 112 (C): HA 5.081 5.081 4.915 0.166 RESID 112 (C): C 178.268 178.268 174.444 3.824 RESID 112 (C): CA 57.242 57.242 58.276 -1.034 RESID 112 (C): CB 43.955 43.955 27.145 16.810 RESID 112 (C): H 8.517 8.517 8.590 -0.073 RESID 113 (S): N 120.988 120.988 119.482 1.506 RESID 113 (S): HA 4.996 4.996 4.752 0.244 RESID 113 (S): C 182.750 182.750 172.674 10.076 RESID 113 (S): CA 57.517 57.517 56.720 0.797 RESID 113 (S): CB 65.528 65.528 65.953 -0.425 RESID 113 (S): H 9.361 9.361 9.288 0.073 RESID 114 (K): N 123.657 123.657 123.797 -0.140 RESID 114 (K): HA 4.604 4.604 4.030 0.574 RESID 114 (K): C 176.524 176.524 176.105 0.419 RESID 114 (K): CA 54.862 54.862 54.841 0.021 RESID 114 (K): CB 34.383 34.383 33.520 0.863 RESID 114 (K): H 8.899 8.899 8.568 0.331 RESID 115 (S): N 119.515 119.515 124.307 -4.792 RESID 115 (S): HA 4.589 4.589 4.735 -0.146 RESID 115 (S): C 178.064 178.064 174.803 3.261 RESID 115 (S): CA 56.468 56.468 57.529 -1.060 RESID 115 (S): CB 63.236 63.236 62.491 0.745 RESID 115 (S): H 8.560 8.560 8.975 -0.415 RESID 116 (G): N 118.606 118.606 116.870 1.736 RESID 116 (G): C 178.577 178.577 174.821 3.756 RESID 116 (G): CA 46.947 46.947 46.849 0.098 RESID 116 (G): H 9.067 9.067 8.203 0.864 RESID 117 (S): N 121.443 121.443 119.052 2.391 RESID 117 (S): HA 4.310 4.310 4.679 -0.369 RESID 117 (S): C 180.107 180.107 173.440 6.667 RESID 117 (S): CA 58.416 58.416 58.162 0.254 RESID 117 (S): CB 63.758 63.758 64.328 -0.570 RESID 117 (S): H 8.908 8.908 8.389 0.519 RESID 118 (L): N 123.028 123.028 123.380 -0.352 RESID 118 (L): HA 4.586 4.586 4.681 -0.095 RESID 118 (L): C 177.894 177.894 174.391 3.503 RESID 118 (L): CA 54.117 54.117 54.130 -0.013 RESID 118 (L): CB 44.230 44.230 45.263 -1.033 RESID 118 (L): H 7.763 7.763 7.784 -0.021 RESID 119 (W): N 120.523 120.523 123.727 -3.204 RESID 119 (W): HA 5.218 5.218 4.993 0.225 RESID 119 (W): C 177.735 177.735 175.492 2.243 RESID 119 (W): CA 56.441 56.441 56.819 -0.378 RESID 119 (W): CB 32.181 32.181 30.863 1.318 RESID 119 (W): H 8.102 8.102 8.546 -0.444 RESID 120 (Y): N 119.365 119.365 121.599 -2.234 RESID 120 (Y): HA 4.855 4.855 4.855 0.000 RESID 120 (Y): C 179.683 179.683 174.616 5.067 RESID 120 (Y): CA 56.427 56.427 57.386 -0.959 RESID 120 (Y): CB 40.788 40.788 41.257 -0.469 RESID 120 (Y): H 9.495 9.495 9.401 0.094 RESID 121 (I): N 111.471 111.471 119.587 -8.116 RESID 121 (I): HA 5.695 5.695 5.493 0.202 RESID 121 (I): C 177.137 177.137 175.156 1.981 RESID 121 (I): CA 58.266 58.266 59.086 -0.820 RESID 121 (I): CB 43.191 43.191 41.646 1.545 RESID 121 (I): H 8.338 8.338 8.463 -0.125 RESID 122 (T): N 116.120 116.120 120.863 -4.743 RESID 122 (T): HA 4.493 4.493 4.673 -0.180 RESID 122 (T): C 180.251 180.251 172.745 7.506 RESID 122 (T): CA 61.437 61.437 61.613 -0.176 RESID 122 (T): CB 71.892 71.892 71.448 0.444 RESID 122 (T): H 7.796 7.796 8.434 -0.638 RESID 123 (V): N 128.072 128.072 127.019 1.053 RESID 123 (V): HA 4.272 4.272 4.617 -0.345 RESID 123 (V): C 178.576 178.576 174.818 3.758 RESID 123 (V): CA 62.958 62.958 60.850 2.108 RESID 123 (V): CB 32.032 32.032 32.517 -0.485 RESID 123 (V): H 9.009 9.009 8.591 0.418 RESID 124 (M): N 127.234 127.234 128.401 -1.167 RESID 124 (M): HA 5.053 5.053 4.876 0.177 RESID 124 (M): CA 50.145 50.145 50.880 -0.735 RESID 124 (M): CB 33.625 33.625 33.017 0.608 RESID 124 (M): H 8.799 8.799 8.461 0.338 RESID 125 (P): HA 4.891 4.891 4.710 0.181 RESID 125 (P): C 174.594 174.594 176.104 -1.510 RESID 125 (P): CA 61.564 61.564 62.395 -0.831 RESID 125 (P): CB 31.310 31.310 31.700 -0.390 RESID 126 (C): N 119.444 119.444 123.925 -4.481 RESID 126 (C): HA 5.131 5.131 4.713 0.418 RESID 126 (C): C 177.425 177.425 174.899 2.526 RESID 126 (C): CA 53.556 53.556 57.719 -4.163 RESID 126 (C): CB 38.277 38.277 28.646 9.630 RESID 126 (C): H 8.355 8.355 8.780 -0.425 RESID 127 (S): N 117.888 117.888 116.804 1.084 RESID 127 (S): HA 4.382 4.382 4.442 -0.060 RESID 127 (S): C 178.499 178.499 174.364 4.135 RESID 127 (S): CA 59.179 59.179 58.648 0.531 RESID 127 (S): CB 63.503 63.503 63.642 -0.139 RESID 127 (S): H 8.255 8.255 8.512 -0.257 RESID 128 (I): N 125.176 125.176 122.801 2.375 RESID 128 (I): HA 3.988 3.988 3.755 0.233 RESID 128 (I): C 176.825 176.825 177.596 -0.771 RESID 128 (I): CA 63.307 63.307 62.966 0.341 RESID 128 (I): CB 37.625 37.625 37.766 -0.141 RESID 128 (I): H 8.727 8.727 8.444 0.283 RESID 129 (G): N 114.581 114.581 114.963 -0.382 RESID 129 (G): C 178.928 178.928 174.303 4.625 RESID 129 (G): CA 44.884 44.884 45.296 -0.412 RESID 129 (G): H 8.888 8.888 8.793 0.095 RESID 130 (T): N 110.279 110.279 112.511 -2.232 RESID 130 (T): HA 5.294 5.294 5.430 -0.136 RESID 130 (T): C 180.377 180.377 173.067 7.310 RESID 130 (T): CA 60.262 60.262 60.000 0.262 RESID 130 (T): CB 72.701 72.701 72.114 0.587 RESID 130 (T): H 8.132 8.132 7.709 0.423 RESID 131 (K): N 117.394 117.394 119.017 -1.623 RESID 131 (K): HA 4.829 4.829 5.191 -0.362 RESID 131 (K): C 179.939 179.939 174.386 5.553 RESID 131 (K): CA 54.053 54.053 54.311 -0.258 RESID 131 (K): CB 35.945 35.945 36.364 -0.418 RESID 131 (K): H 9.579 9.579 9.089 0.490 RESID 132 (F): N 123.518 123.518 122.773 0.745 RESID 132 (F): HA 4.393 4.393 4.990 -0.597 RESID 132 (F): C 178.908 178.908 175.061 3.847 RESID 132 (F): CA 59.926 59.926 58.369 1.557 RESID 132 (F): CB 39.295 39.295 40.832 -1.537 RESID 132 (F): H 9.347 9.347 8.675 0.672 RESID 133 (D): N 130.494 130.494 127.068 3.426 RESID 133 (D): HA 4.976 4.976 5.015 -0.039 RESID 133 (D): CA 49.851 49.851 50.590 -0.739 RESID 133 (D): CB 43.416 43.416 43.434 -0.018 RESID 133 (D): H 8.091 8.091 8.323 -0.232 RESID 134 (P): HA 4.077 4.077 4.518 -0.441 RESID 134 (P): C 176.646 176.646 177.726 -1.080 RESID 134 (P): CA 63.636 63.636 64.828 -1.192 RESID 134 (P): CB 32.800 32.800 32.574 0.226 RESID 135 (I): N 118.026 118.026 118.861 -0.835 RESID 135 (I): HA 3.900 3.900 3.922 -0.022 RESID 135 (I): C 175.842 175.842 178.177 -2.335 RESID 135 (I): CA 63.390 63.390 63.120 0.270 RESID 135 (I): CB 35.916 35.916 37.876 -1.960 RESID 135 (I): H 7.844 7.844 7.793 0.051 RESID 136 (S): N 113.845 113.845 115.041 -1.196 RESID 136 (S): HA 4.144 4.144 4.314 -0.170 RESID 136 (S): C 178.752 178.752 174.001 4.751 RESID 136 (S): CA 59.461 59.461 59.691 -0.231 RESID 136 (S): CB 63.840 63.840 63.771 0.069 RESID 136 (S): H 7.779 7.779 8.831 -1.052 RESID 137 (R): N 116.720 116.720 116.531 0.189 RESID 137 (R): HA 3.231 3.231 3.690 -0.459 RESID 137 (R): C 180.002 180.002 173.986 6.016 RESID 137 (R): CA 57.110 57.110 56.259 0.851 RESID 137 (R): CB 26.203 26.203 27.506 -1.303 RESID 137 (R): H 7.935 7.935 7.711 0.224 RESID 138 (N): N 113.845 113.845 113.507 0.338 RESID 138 (N): HA 4.701 4.701 4.563 0.138 RESID 138 (N): C 179.580 179.580 172.522 7.058 RESID 138 (N): CA 50.812 50.812 51.202 -0.390 RESID 138 (N): CB 41.745 41.745 41.141 0.604 RESID 138 (N): H 6.857 6.857 7.004 -0.147 RESID 139 (C): N 120.168 120.168 119.711 0.457 RESID 139 (C): HA 5.220 5.220 5.399 -0.179 RESID 139 (C): C 178.616 178.616 175.274 3.342 RESID 139 (C): CA 56.188 56.188 58.005 -1.817 RESID 139 (C): CB 40.808 40.808 27.608 13.200 RESID 139 (C): H 8.519 8.519 8.467 0.052 RESID 140 (V): N 119.928 119.928 120.386 -0.458 RESID 140 (V): HA 4.667 4.667 4.611 0.056 RESID 140 (V): C 178.299 178.299 174.903 3.396 RESID 140 (V): CA 59.138 59.138 59.463 -0.325 RESID 140 (V): CB 35.402 35.402 34.326 1.076 RESID 140 (V): H 9.531 9.531 9.241 0.290 RESID 141 (L): N 121.749 121.749 123.128 -1.379 RESID 141 (L): HA 4.009 4.009 4.330 -0.321 RESID 141 (L): C 176.847 176.847 176.224 0.623 RESID 141 (L): CA 56.842 56.842 55.674 1.168 RESID 141 (L): CB 42.202 42.202 40.784 1.418 RESID 141 (L): H 8.363 8.363 8.579 -0.216 RESID 142 (D): N 123.416 123.416 128.773 -5.357 RESID 142 (D): HA 4.627 4.627 4.638 -0.011 RESID 142 (D): C 179.175 179.175 174.732 4.443 RESID 142 (D): CA 53.044 53.044 54.763 -1.719 RESID 142 (D): CB 40.741 40.741 40.877 -0.136 RESID 142 (D): H 8.271 8.271 8.755 -0.484 N HA C CA CB H RESID 77 (L): 3.885 0.144 -1.467 1.203 -0.631 1.092 RESID 78 (G): 4.160 ----- 4.646 0.117 ----- -0.124 RESID 79 (S): -0.351 0.571 6.381 -2.213 0.622 -0.313 RESID 80 (D): 6.416 -0.571 3.957 1.352 -3.508 0.922 RESID 81 (L): 2.273 -0.337 3.661 0.295 -4.115 -0.237 RESID 82 (I): -5.043 0.100 2.030 -1.360 1.866 -0.487 RESID 83 (V): -2.082 -0.328 5.666 0.164 -0.630 -0.351 RESID 84 (H): 2.840 0.146 3.935 -0.689 0.424 0.352 RESID 85 (E): 0.113 0.127 -0.492 1.557 2.357 -0.183 RESID 86 (G): 5.242 ----- 3.503 1.762 ----- 0.419 RESID 87 (G): 3.181 ----- 4.801 -0.265 ----- 0.298 RESID 88 (K): -1.512 0.022 2.615 0.847 1.264 0.131 RESID 89 (T): -0.033 -0.281 6.134 0.129 1.389 -0.033 RESID 90 (Y): -2.235 -0.120 4.351 -0.270 -1.278 0.245 RESID 91 (H): -0.292 0.368 4.024 -0.864 -1.910 0.216 RESID 92 (V): -3.857 0.172 6.157 -1.421 1.195 -0.315 RESID 93 (V): -4.710 -0.384 3.127 0.504 0.159 -0.282 RESID 94 (C): -2.643 -0.120 ----- -4.662 14.765 -0.094 RESID 95 (H): ----- -0.065 5.008 -1.497 0.816 ----- RESID 96 (E): -1.473 0.142 3.297 -0.895 -0.292 -0.143 RESID 97 (E): 1.174 -0.259 0.835 1.629 0.361 0.478 RESID 98 (G): -1.435 ----- ----- -0.570 ----- 0.827 RESID 99 (P): ----- 0.012 0.953 0.345 0.662 ----- RESID 100 (I): 0.559 -0.219 ----- 2.110 0.786 0.901 RESID 101 (P): ----- -0.549 1.111 0.095 -1.338 ----- RESID 102 (H): 3.888 -0.174 ----- -1.584 -0.437 0.141 RESID 103 (P): ----- 0.015 ----- -1.010 0.125 ----- RESID 104 (G): 1.009 ----- 6.807 0.532 ----- 1.918 RESID 105 (N): 0.544 -0.017 2.482 0.974 0.086 -0.845 RESID 106 (V): 6.037 0.762 2.085 -1.404 0.393 0.370 RESID 107 (H): -1.351 -0.245 5.316 -0.377 -1.397 0.986 RESID 108 (K): 2.091 0.063 6.884 -0.431 2.492 -0.144 RESID 109 (Y): -3.229 -0.398 8.879 0.463 -3.397 0.026 RESID 110 (I): 1.466 -0.135 3.929 -0.033 -0.245 -0.345 RESID 111 (I): -1.712 -0.062 0.912 0.572 1.306 0.352 RESID 112 (C): -0.616 0.166 3.824 -1.034 16.810 -0.073 RESID 113 (S): 1.506 0.244 10.076 0.797 -0.425 0.073 RESID 114 (K): -0.140 0.574 0.419 0.021 0.863 0.331 RESID 115 (S): -4.792 -0.146 3.261 -1.060 0.745 -0.415 RESID 116 (G): 1.736 ----- 3.756 0.098 ----- 0.864 RESID 117 (S): 2.391 -0.369 6.667 0.254 -0.570 0.519 RESID 118 (L): -0.352 -0.095 3.503 -0.013 -1.033 -0.021 RESID 119 (W): -3.204 0.225 2.243 -0.378 1.318 -0.444 RESID 120 (Y): -2.234 0.000 5.067 -0.959 -0.469 0.094 RESID 121 (I): -8.116 0.202 1.981 -0.820 1.545 -0.125 RESID 122 (T): -4.743 -0.180 7.506 -0.176 0.444 -0.638 RESID 123 (V): 1.053 -0.345 3.758 2.108 -0.485 0.418 RESID 124 (M): -1.167 0.177 ----- -0.735 0.608 0.338 RESID 125 (P): ----- 0.181 -1.510 -0.831 -0.390 ----- RESID 126 (C): -4.481 0.418 2.526 -4.163 9.630 -0.425 RESID 127 (S): 1.084 -0.060 4.135 0.531 -0.139 -0.257 RESID 128 (I): 2.375 0.233 -0.771 0.341 -0.141 0.283 RESID 129 (G): -0.382 ----- 4.625 -0.412 ----- 0.095 RESID 130 (T): -2.232 -0.136 7.310 0.262 0.587 0.423 RESID 131 (K): -1.623 -0.362 5.553 -0.258 -0.418 0.490 RESID 132 (F): 0.745 -0.597 3.847 1.557 -1.537 0.672 RESID 133 (D): 3.426 -0.039 ----- -0.739 -0.018 -0.232 RESID 134 (P): ----- -0.441 -1.080 -1.192 0.226 ----- RESID 135 (I): -0.835 -0.022 -2.335 0.270 -1.960 0.051 RESID 136 (S): -1.196 -0.170 4.751 -0.231 0.069 -1.052 RESID 137 (R): 0.189 -0.459 6.016 0.851 -1.303 0.224 RESID 138 (N): 0.338 0.138 7.058 -0.390 0.604 -0.147 RESID 139 (C): 0.457 -0.179 3.342 -1.817 13.200 0.052 RESID 140 (V): -0.458 0.056 3.396 -0.325 1.076 0.290 RESID 141 (L): -1.379 -0.321 0.623 1.168 1.418 -0.216 RESID 142 (D): -5.357 -0.011 4.443 -1.719 -0.136 -0.484 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 60 Average Difference: 0.251 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 74 Average Difference: -0.023 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 4.440 ppm Count: 60 Average Difference: -3.580 +/- 2.648 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 67 Average Difference: 0.221 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 3.793 ppm Count: 60 Average Difference: -0.871 +/- 3.723 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 60 Average Difference: -0.108 +/- 0.507 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.558 -0.037 RESID 76 (P): C 176.427 176.427 176.383 0.044 RESID 76 (P): CA 63.057 63.057 62.792 0.265 RESID 76 (P): CB 32.361 32.361 32.208 0.153 RESID 77 (L): N 122.647 122.647 124.227 -1.580 RESID 77 (L): HA 4.429 4.429 4.425 0.004 RESID 77 (L): C 175.532 175.532 178.040 -2.508 RESID 77 (L): CA 55.650 55.650 54.980 0.670 RESID 77 (L): CB 42.341 42.341 42.620 -0.279 RESID 77 (L): H 8.571 8.571 8.270 0.301 RESID 78 (G): N 110.072 110.072 108.320 1.752 RESID 78 (G): C 179.395 179.395 176.023 3.372 RESID 78 (G): CA 45.270 45.270 45.355 -0.085 RESID 78 (G): H 8.483 8.483 8.433 0.050 RESID 79 (S): N 115.122 115.122 116.781 -1.659 RESID 79 (S): HA 4.549 4.549 4.267 0.282 RESID 79 (S): C 179.859 179.859 173.392 6.467 RESID 79 (S): CA 58.151 58.151 59.858 -1.707 RESID 79 (S): CB 64.330 64.330 63.267 1.063 RESID 79 (S): H 8.151 8.151 8.170 -0.019 RESID 80 (D): N 122.779 122.779 115.951 6.828 RESID 80 (D): HA 4.753 4.753 5.230 -0.477 RESID 80 (D): C 178.137 178.137 174.787 3.350 RESID 80 (D): CA 54.028 54.028 52.671 1.357 RESID 80 (D): CB 41.202 41.202 43.433 -2.231 RESID 80 (D): H 8.294 8.294 7.618 0.676 RESID 81 (L): N 125.106 125.106 123.692 1.414 RESID 81 (L): HA 4.483 4.483 4.730 -0.247 RESID 81 (L): C 178.326 178.326 175.307 3.019 RESID 81 (L): CA 54.110 54.110 53.242 0.868 RESID 81 (L): CB 42.090 42.090 43.764 -1.674 RESID 81 (L): H 8.532 8.532 8.477 0.055 RESID 82 (I): N 120.036 120.036 125.457 -5.421 RESID 82 (I): HA 4.820 4.820 4.856 -0.036 RESID 82 (I): C 177.782 177.782 176.240 1.542 RESID 82 (I): CA 59.174 59.174 60.507 -1.333 RESID 82 (I): CB 40.919 40.919 39.141 1.778 RESID 82 (I): H 7.848 7.848 8.347 -0.499 RESID 83 (V): N 119.733 119.733 120.829 -1.096 RESID 83 (V): HA 4.430 4.430 4.885 -0.455 RESID 83 (V): C 179.809 179.809 173.948 5.861 RESID 83 (V): CA 59.453 59.453 59.659 -0.206 RESID 83 (V): CB 35.153 35.153 35.697 -0.544 RESID 83 (V): H 8.511 8.511 8.973 -0.462 RESID 84 (H): N 122.907 122.907 117.598 5.309 RESID 84 (H): HA 5.560 5.560 5.548 0.012 RESID 84 (H): C 178.593 178.593 174.721 3.872 RESID 84 (H): CA 54.577 54.577 53.780 0.797 RESID 84 (H): CB 30.967 30.967 31.591 -0.624 RESID 84 (H): H 8.908 8.908 8.351 0.557 RESID 85 (E): N 124.766 124.766 125.527 -0.761 RESID 85 (E): HA 4.766 4.766 4.489 0.277 RESID 85 (E): C 176.641 176.641 177.092 -0.451 RESID 85 (E): CA 56.372 56.372 54.825 1.546 RESID 85 (E): CB 32.921 32.921 29.928 2.993 RESID 85 (E): H 8.979 8.979 9.264 -0.285 RESID 86 (G): N 119.987 119.987 114.088 5.899 RESID 86 (G): C 178.249 178.249 175.165 3.084 RESID 86 (G): CA 47.276 47.276 45.799 1.477 RESID 86 (G): H 9.540 9.540 9.176 0.364 RESID 87 (G): N 108.242 108.242 105.524 2.718 RESID 87 (G): C 179.578 179.578 174.687 4.891 RESID 87 (G): CA 44.941 44.941 45.136 -0.195 RESID 87 (G): H 8.920 8.920 8.811 0.109 RESID 88 (K): N 121.010 121.010 123.747 -2.737 RESID 88 (K): HA 4.618 4.618 4.598 0.020 RESID 88 (K): C 178.241 178.241 175.617 2.624 RESID 88 (K): CA 54.917 54.917 54.148 0.769 RESID 88 (K): CB 35.152 35.152 33.214 1.938 RESID 88 (K): H 7.858 7.858 7.590 0.268 RESID 89 (T): N 117.172 117.172 118.969 -1.797 RESID 89 (T): HA 4.691 4.691 5.248 -0.557 RESID 89 (T): C 180.192 180.192 174.116 6.076 RESID 89 (T): CA 61.646 61.646 61.741 -0.095 RESID 89 (T): CB 70.339 70.339 69.139 1.200 RESID 89 (T): H 8.230 8.230 8.516 -0.286 RESID 90 (Y): N 123.521 123.521 125.028 -1.507 RESID 90 (Y): HA 4.679 4.679 4.818 -0.139 RESID 90 (Y): C 179.282 179.282 175.000 4.282 RESID 90 (Y): CA 56.407 56.407 56.662 -0.255 RESID 90 (Y): CB 40.972 40.972 42.741 -1.769 RESID 90 (Y): H 8.927 8.927 8.935 -0.008 RESID 91 (H): N 120.999 120.999 120.343 0.656 RESID 91 (H): HA 5.086 5.086 4.954 0.132 RESID 91 (H): C 178.719 178.719 174.659 4.060 RESID 91 (H): CA 54.983 54.983 55.630 -0.647 RESID 91 (H): CB 29.492 29.492 32.232 -2.740 RESID 91 (H): H 8.987 8.987 8.704 0.283 RESID 92 (V): N 120.849 120.849 124.121 -3.272 RESID 92 (V): HA 4.400 4.400 4.249 0.151 RESID 92 (V): C 180.110 180.110 173.878 6.232 RESID 92 (V): CA 60.160 60.160 61.624 -1.464 RESID 92 (V): CB 34.543 34.543 33.831 0.712 RESID 92 (V): H 8.677 8.677 8.782 -0.105 RESID 93 (V): N 121.626 121.626 126.026 -4.400 RESID 93 (V): HA 4.181 4.181 4.327 -0.146 RESID 93 (V): C 178.555 178.555 174.261 4.294 RESID 93 (V): CA 60.547 60.547 61.287 -0.740 RESID 93 (V): CB 34.275 34.275 34.263 0.012 RESID 93 (V): H 7.997 7.997 8.181 -0.184 RESID 94 (C): N 123.035 123.035 125.096 -2.061 RESID 94 (C): HA 4.393 4.393 4.501 -0.108 RESID 94 (C): CA 53.491 53.491 57.732 -4.241 RESID 94 (C): CB 41.492 41.492 29.171 12.321 RESID 94 (C): H 7.890 7.890 8.045 -0.155 RESID 95 (H): HA 4.433 4.433 4.392 0.041 RESID 95 (H): C 179.991 179.991 174.554 5.437 RESID 95 (H): CA 55.411 55.411 56.099 -0.688 RESID 95 (H): CB 31.275 31.275 30.777 0.498 RESID 96 (E): N 117.019 117.019 118.873 -1.854 RESID 96 (E): HA 4.841 4.841 4.766 0.075 RESID 96 (E): C 178.360 178.360 175.458 2.902 RESID 96 (E): CA 54.440 54.440 55.374 -0.934 RESID 96 (E): CB 32.505 32.505 31.724 0.781 RESID 96 (E): H 7.623 7.623 7.875 -0.252 RESID 97 (E): N 121.779 121.779 123.680 -1.901 RESID 97 (E): HA 4.443 4.443 4.678 -0.235 RESID 97 (E): C 176.658 176.658 176.205 0.453 RESID 97 (E): CA 57.932 57.932 56.648 1.284 RESID 97 (E): CB 30.651 30.651 29.788 0.863 RESID 97 (E): H 9.280 9.280 8.881 0.399 RESID 98 (G): N 109.900 109.900 112.421 -2.521 RESID 98 (G): CA 44.276 44.276 44.767 -0.491 RESID 98 (G): H 8.745 8.745 8.158 0.587 RESID 99 (P): HA 5.669 5.669 5.599 0.070 RESID 99 (P): C 176.795 176.795 176.015 0.780 RESID 99 (P): CA 62.571 62.571 62.220 0.351 RESID 99 (P): CB 33.687 33.687 33.005 0.682 RESID 100 (I): N 118.686 118.686 117.617 1.069 RESID 100 (I): HA 4.907 4.907 5.080 -0.173 RESID 100 (I): CA 59.206 59.206 57.465 1.741 RESID 100 (I): CB 40.104 40.104 39.216 0.888 RESID 100 (I): H 9.748 9.748 8.888 0.860 RESID 101 (P): HA 4.131 4.131 4.557 -0.426 RESID 101 (P): C 177.525 177.525 176.333 1.192 RESID 101 (P): CA 63.083 63.083 63.037 0.046 RESID 101 (P): CB 31.670 31.670 33.017 -1.347 RESID 102 (H): N 123.222 123.222 119.238 3.984 RESID 102 (H): HA 4.588 4.588 4.704 -0.116 RESID 102 (H): CA 52.564 52.564 53.998 -1.434 RESID 102 (H): CB 31.870 31.870 32.222 -0.352 RESID 102 (H): H 8.717 8.717 8.589 0.128 RESID 103 (P): HA 4.281 4.281 4.246 0.035 RESID 103 (P): CA 63.475 63.475 64.150 -0.675 RESID 103 (P): CB 31.986 31.986 31.729 0.257 RESID 104 (G): N 106.530 106.530 106.625 -0.095 RESID 104 (G): C 180.058 180.058 173.693 6.365 RESID 104 (G): CA 44.711 44.711 44.136 0.574 RESID 104 (G): H 9.682 9.682 7.258 2.424 RESID 105 (N): N 118.099 118.099 116.979 1.120 RESID 105 (N): HA 4.676 4.676 4.778 -0.102 RESID 105 (N): C 178.082 178.082 175.361 2.721 RESID 105 (N): CA 53.234 53.234 51.589 1.645 RESID 105 (N): CB 39.173 39.173 39.577 -0.404 RESID 105 (N): H 6.870 6.870 7.637 -0.767 RESID 106 (V): N 123.752 123.752 122.900 0.852 RESID 106 (V): HA 4.579 4.579 3.788 0.791 RESID 106 (V): C 178.463 178.463 177.229 1.234 RESID 106 (V): CA 63.313 63.313 65.189 -1.876 RESID 106 (V): CB 31.612 31.612 31.355 0.257 RESID 106 (V): H 8.774 8.774 8.765 0.009 RESID 107 (H): N 116.712 116.712 116.665 0.047 RESID 107 (H): HA 4.590 4.590 4.801 -0.211 RESID 107 (H): C 180.421 180.421 175.659 4.762 RESID 107 (H): CA 56.649 56.649 57.312 -0.663 RESID 107 (H): CB 27.754 27.754 28.906 -1.152 RESID 107 (H): H 9.171 9.171 8.536 0.635 RESID 108 (K): N 119.379 119.379 117.308 2.071 RESID 108 (K): HA 5.118 5.118 5.023 0.095 RESID 108 (K): C 181.487 181.487 174.534 6.953 RESID 108 (K): CA 54.558 54.558 55.202 -0.644 RESID 108 (K): CB 39.349 39.349 37.060 2.289 RESID 108 (K): H 7.627 7.627 7.771 -0.144 RESID 109 (Y): N 114.203 114.203 117.304 -3.101 RESID 109 (Y): HA 4.577 4.577 4.878 -0.301 RESID 109 (Y): C 181.588 181.588 172.848 8.740 RESID 109 (Y): CA 56.367 56.367 55.720 0.647 RESID 109 (Y): CB 37.795 37.795 41.078 -3.283 RESID 109 (Y): H 9.006 9.006 9.205 -0.199 RESID 110 (I): N 119.840 119.840 117.921 1.919 RESID 110 (I): HA 4.685 4.685 4.711 -0.026 RESID 110 (I): C 178.917 178.917 174.783 4.134 RESID 110 (I): CA 59.240 59.240 59.472 -0.232 RESID 110 (I): CB 41.230 41.230 41.980 -0.750 RESID 110 (I): H 8.764 8.764 8.908 -0.144 RESID 111 (I): N 124.346 124.346 126.421 -2.075 RESID 111 (I): HA 4.332 4.332 4.463 -0.131 RESID 111 (I): C 175.896 175.896 174.964 0.932 RESID 111 (I): CA 60.701 60.701 60.089 0.612 RESID 111 (I): CB 39.513 39.513 38.343 1.170 RESID 111 (I): H 9.032 9.032 8.627 0.405 RESID 112 (C): N 128.772 128.772 128.425 0.347 RESID 112 (C): HA 5.081 5.081 5.275 -0.194 RESID 112 (C): C 178.268 178.268 174.322 3.946 RESID 112 (C): CA 57.242 57.242 58.290 -1.048 RESID 112 (C): CB 43.955 43.955 28.046 15.909 RESID 112 (C): H 8.517 8.517 8.494 0.023 RESID 113 (S): N 120.988 120.988 118.883 2.105 RESID 113 (S): HA 4.996 4.996 4.791 0.205 RESID 113 (S): C 182.750 182.750 172.287 10.463 RESID 113 (S): CA 57.517 57.517 57.417 0.100 RESID 113 (S): CB 65.528 65.528 65.946 -0.418 RESID 113 (S): H 9.361 9.361 9.384 -0.023 RESID 114 (K): N 123.657 123.657 127.097 -3.440 RESID 114 (K): HA 4.604 4.604 4.445 0.159 RESID 114 (K): C 176.524 176.524 175.484 1.040 RESID 114 (K): CA 54.862 54.862 54.911 -0.049 RESID 114 (K): CB 34.383 34.383 33.767 0.616 RESID 114 (K): H 8.899 8.899 8.628 0.271 RESID 115 (S): N 119.515 119.515 123.707 -4.192 RESID 115 (S): HA 4.589 4.589 4.595 -0.006 RESID 115 (S): C 178.064 178.064 174.974 3.090 RESID 115 (S): CA 56.468 56.468 58.001 -1.533 RESID 115 (S): CB 63.236 63.236 63.230 0.006 RESID 115 (S): H 8.560 8.560 8.903 -0.343 RESID 116 (G): N 118.606 118.606 117.785 0.821 RESID 116 (G): C 178.577 178.577 175.141 3.436 RESID 116 (G): CA 46.947 46.947 46.752 0.195 RESID 116 (G): H 9.067 9.067 8.464 0.603 RESID 117 (S): N 121.443 121.443 119.490 1.953 RESID 117 (S): HA 4.310 4.310 4.689 -0.379 RESID 117 (S): C 180.107 180.107 173.454 6.653 RESID 117 (S): CA 58.416 58.416 57.714 0.702 RESID 117 (S): CB 63.758 63.758 63.893 -0.135 RESID 117 (S): H 8.908 8.908 8.219 0.689 RESID 118 (L): N 123.028 123.028 122.939 0.089 RESID 118 (L): HA 4.586 4.586 4.717 -0.131 RESID 118 (L): C 177.894 177.894 174.016 3.878 RESID 118 (L): CA 54.117 54.117 54.256 -0.139 RESID 118 (L): CB 44.230 44.230 45.023 -0.793 RESID 118 (L): H 7.763 7.763 7.763 -0.000 RESID 119 (W): N 120.523 120.523 124.329 -3.806 RESID 119 (W): HA 5.218 5.218 5.130 0.088 RESID 119 (W): C 177.735 177.735 175.915 1.820 RESID 119 (W): CA 56.441 56.441 56.685 -0.244 RESID 119 (W): CB 32.181 32.181 30.593 1.588 RESID 119 (W): H 8.102 8.102 8.420 -0.318 RESID 120 (Y): N 119.365 119.365 122.552 -3.187 RESID 120 (Y): HA 4.855 4.855 4.810 0.045 RESID 120 (Y): C 179.683 179.683 175.055 4.628 RESID 120 (Y): CA 56.427 56.427 57.534 -1.107 RESID 120 (Y): CB 40.788 40.788 40.650 0.138 RESID 120 (Y): H 9.495 9.495 9.412 0.083 RESID 121 (I): N 111.471 111.471 119.885 -8.414 RESID 121 (I): HA 5.695 5.695 5.533 0.162 RESID 121 (I): C 177.137 177.137 175.203 1.934 RESID 121 (I): CA 58.266 58.266 59.048 -0.782 RESID 121 (I): CB 43.191 43.191 41.451 1.740 RESID 121 (I): H 8.338 8.338 8.484 -0.146 RESID 122 (T): N 116.120 116.120 121.871 -5.751 RESID 122 (T): HA 4.493 4.493 4.618 -0.125 RESID 122 (T): C 180.251 180.251 172.674 7.577 RESID 122 (T): CA 61.437 61.437 61.900 -0.463 RESID 122 (T): CB 71.892 71.892 71.636 0.256 RESID 122 (T): H 7.796 7.796 8.347 -0.551 RESID 123 (V): N 128.072 128.072 127.857 0.215 RESID 123 (V): HA 4.272 4.272 4.541 -0.269 RESID 123 (V): C 178.576 178.576 174.928 3.648 RESID 123 (V): CA 62.958 62.958 61.163 1.795 RESID 123 (V): CB 32.032 32.032 32.645 -0.612 RESID 123 (V): H 9.009 9.009 8.518 0.491 RESID 124 (M): N 127.234 127.234 128.883 -1.649 RESID 124 (M): HA 5.053 5.053 4.889 0.164 RESID 124 (M): CA 50.145 50.145 51.319 -1.174 RESID 124 (M): CB 33.625 33.625 33.880 -0.255 RESID 124 (M): H 8.799 8.799 8.441 0.358 RESID 125 (P): HA 4.891 4.891 4.732 0.159 RESID 125 (P): C 174.594 174.594 176.210 -1.616 RESID 125 (P): CA 61.564 61.564 62.093 -0.529 RESID 125 (P): CB 31.310 31.310 32.429 -1.119 RESID 126 (C): N 119.444 119.444 122.404 -2.960 RESID 126 (C): HA 5.131 5.131 4.527 0.604 RESID 126 (C): C 177.425 177.425 175.603 1.822 RESID 126 (C): CA 53.556 53.556 58.802 -5.246 RESID 126 (C): CB 38.277 38.277 27.937 10.340 RESID 126 (C): H 8.355 8.355 8.672 -0.317 RESID 127 (S): N 117.888 117.888 116.472 1.416 RESID 127 (S): HA 4.382 4.382 4.331 0.051 RESID 127 (S): C 178.499 178.499 174.705 3.794 RESID 127 (S): CA 59.179 59.179 58.939 0.240 RESID 127 (S): CB 63.503 63.503 63.700 -0.197 RESID 127 (S): H 8.255 8.255 8.440 -0.185 RESID 128 (I): N 125.176 125.176 123.099 2.077 RESID 128 (I): HA 3.988 3.988 3.914 0.074 RESID 128 (I): C 176.825 176.825 177.320 -0.495 RESID 128 (I): CA 63.307 63.307 63.053 0.254 RESID 128 (I): CB 37.625 37.625 37.466 0.159 RESID 128 (I): H 8.727 8.727 8.566 0.161 RESID 129 (G): N 114.581 114.581 115.780 -1.199 RESID 129 (G): C 178.928 178.928 173.970 4.958 RESID 129 (G): CA 44.884 44.884 45.031 -0.147 RESID 129 (G): H 8.888 8.888 8.781 0.107 RESID 130 (T): N 110.279 110.279 112.467 -2.188 RESID 130 (T): HA 5.294 5.294 5.130 0.164 RESID 130 (T): C 180.377 180.377 172.513 7.864 RESID 130 (T): CA 60.262 60.262 60.169 0.093 RESID 130 (T): CB 72.701 72.701 72.177 0.524 RESID 130 (T): H 8.132 8.132 7.759 0.373 RESID 131 (K): N 117.394 117.394 117.399 -0.005 RESID 131 (K): HA 4.829 4.829 4.843 -0.014 RESID 131 (K): C 179.939 179.939 174.306 5.633 RESID 131 (K): CA 54.053 54.053 54.512 -0.459 RESID 131 (K): CB 35.945 35.945 36.125 -0.180 RESID 131 (K): H 9.579 9.579 8.910 0.669 RESID 132 (F): N 123.518 123.518 123.634 -0.116 RESID 132 (F): HA 4.393 4.393 4.750 -0.357 RESID 132 (F): C 178.908 178.908 174.841 4.067 RESID 132 (F): CA 59.926 59.926 58.366 1.560 RESID 132 (F): CB 39.295 39.295 40.798 -1.503 RESID 132 (F): H 9.347 9.347 8.876 0.471 RESID 133 (D): N 130.494 130.494 127.699 2.795 RESID 133 (D): HA 4.976 4.976 4.986 -0.010 RESID 133 (D): CA 49.851 49.851 50.612 -0.761 RESID 133 (D): CB 43.416 43.416 43.130 0.286 RESID 133 (D): H 8.091 8.091 8.280 -0.189 RESID 134 (P): HA 4.077 4.077 4.515 -0.438 RESID 134 (P): C 176.646 176.646 177.030 -0.384 RESID 134 (P): CA 63.636 63.636 65.095 -1.459 RESID 134 (P): CB 32.800 32.800 32.105 0.695 RESID 135 (I): N 118.026 118.026 116.923 1.103 RESID 135 (I): HA 3.900 3.900 4.063 -0.163 RESID 135 (I): C 175.842 175.842 177.948 -2.106 RESID 135 (I): CA 63.390 63.390 61.935 1.455 RESID 135 (I): CB 35.916 35.916 37.591 -1.675 RESID 135 (I): H 7.844 7.844 7.605 0.239 RESID 136 (S): N 113.845 113.845 115.700 -1.855 RESID 136 (S): HA 4.144 4.144 4.193 -0.049 RESID 136 (S): C 178.752 178.752 174.428 4.324 RESID 136 (S): CA 59.461 59.461 60.681 -1.220 RESID 136 (S): CB 63.840 63.840 63.498 0.342 RESID 136 (S): H 7.779 7.779 8.951 -1.172 RESID 137 (R): N 116.720 116.720 116.004 0.716 RESID 137 (R): HA 3.231 3.231 3.789 -0.558 RESID 137 (R): C 180.002 180.002 174.031 5.971 RESID 137 (R): CA 57.110 57.110 56.607 0.503 RESID 137 (R): CB 26.203 26.203 27.214 -1.011 RESID 137 (R): H 7.935 7.935 7.900 0.035 RESID 138 (N): N 113.845 113.845 112.864 0.981 RESID 138 (N): HA 4.701 4.701 4.609 0.092 RESID 138 (N): C 179.580 179.580 172.806 6.774 RESID 138 (N): CA 50.812 50.812 51.517 -0.705 RESID 138 (N): CB 41.745 41.745 41.412 0.333 RESID 138 (N): H 6.857 6.857 6.912 -0.055 RESID 139 (C): N 120.168 120.168 120.266 -0.098 RESID 139 (C): HA 5.220 5.220 5.171 0.049 RESID 139 (C): C 178.616 178.616 175.057 3.559 RESID 139 (C): CA 56.188 56.188 58.150 -1.962 RESID 139 (C): CB 40.808 40.808 26.685 14.123 RESID 139 (C): H 8.519 8.519 8.517 0.002 RESID 140 (V): N 119.928 119.928 121.105 -1.177 RESID 140 (V): HA 4.667 4.667 4.456 0.211 RESID 140 (V): C 178.299 178.299 174.517 3.782 RESID 140 (V): CA 59.138 59.138 59.800 -0.662 RESID 140 (V): CB 35.402 35.402 33.762 1.640 RESID 140 (V): H 9.531 9.531 9.194 0.337 RESID 141 (L): N 121.749 121.749 122.907 -1.158 RESID 141 (L): HA 4.009 4.009 4.322 -0.313 RESID 141 (L): C 176.847 176.847 176.013 0.834 RESID 141 (L): CA 56.842 56.842 55.610 1.232 RESID 141 (L): CB 42.202 42.202 41.912 0.290 RESID 141 (L): H 8.363 8.363 8.441 -0.078 RESID 142 (D): N 123.416 123.416 128.038 -4.622 RESID 142 (D): HA 4.627 4.627 4.637 -0.010 RESID 142 (D): C 179.175 179.175 174.630 4.545 RESID 142 (D): CA 53.044 53.044 53.887 -0.843 RESID 142 (D): CB 40.741 40.741 40.941 -0.200 RESID 142 (D): H 8.271 8.271 8.471 -0.200 N HA C CA CB H RESID 77 (L): -1.580 0.004 -2.508 0.670 -0.279 0.301 RESID 78 (G): 1.752 ----- 3.372 -0.085 ----- 0.050 RESID 79 (S): -1.659 0.282 6.467 -1.707 1.063 -0.019 RESID 80 (D): 6.828 -0.477 3.350 1.357 -2.231 0.676 RESID 81 (L): 1.414 -0.247 3.019 0.868 -1.674 0.055 RESID 82 (I): -5.421 -0.036 1.542 -1.333 1.778 -0.499 RESID 83 (V): -1.096 -0.455 5.861 -0.206 -0.544 -0.462 RESID 84 (H): 5.309 0.012 3.872 0.797 -0.624 0.557 RESID 85 (E): -0.761 0.277 -0.451 1.546 2.993 -0.285 RESID 86 (G): 5.899 ----- 3.084 1.477 ----- 0.364 RESID 87 (G): 2.718 ----- 4.891 -0.195 ----- 0.109 RESID 88 (K): -2.737 0.020 2.624 0.769 1.938 0.268 RESID 89 (T): -1.797 -0.557 6.076 -0.095 1.200 -0.286 RESID 90 (Y): -1.507 -0.139 4.282 -0.255 -1.769 -0.008 RESID 91 (H): 0.656 0.132 4.060 -0.647 -2.740 0.283 RESID 92 (V): -3.272 0.151 6.232 -1.464 0.712 -0.105 RESID 93 (V): -4.400 -0.146 4.294 -0.740 0.012 -0.184 RESID 94 (C): -2.061 -0.108 ----- -4.241 12.321 -0.155 RESID 95 (H): ----- 0.041 5.437 -0.688 0.498 ----- RESID 96 (E): -1.854 0.075 2.902 -0.934 0.781 -0.252 RESID 97 (E): -1.901 -0.235 0.453 1.284 0.863 0.399 RESID 98 (G): -2.521 ----- ----- -0.491 ----- 0.587 RESID 99 (P): ----- 0.070 0.780 0.351 0.682 ----- RESID 100 (I): 1.069 -0.173 ----- 1.741 0.888 0.860 RESID 101 (P): ----- -0.426 1.192 0.046 -1.347 ----- RESID 102 (H): 3.984 -0.116 ----- -1.434 -0.352 0.128 RESID 103 (P): ----- 0.035 ----- -0.675 0.257 ----- RESID 104 (G): -0.095 ----- 6.365 0.574 ----- 2.424 RESID 105 (N): 1.120 -0.102 2.721 1.645 -0.404 -0.767 RESID 106 (V): 0.852 0.791 1.234 -1.876 0.257 0.009 RESID 107 (H): 0.047 -0.211 4.762 -0.663 -1.152 0.635 RESID 108 (K): 2.071 0.095 6.953 -0.644 2.289 -0.144 RESID 109 (Y): -3.101 -0.301 8.740 0.647 -3.283 -0.199 RESID 110 (I): 1.919 -0.026 4.134 -0.232 -0.750 -0.144 RESID 111 (I): -2.075 -0.131 0.932 0.612 1.170 0.405 RESID 112 (C): 0.347 -0.194 3.946 -1.048 15.909 0.023 RESID 113 (S): 2.105 0.205 10.463 0.100 -0.418 -0.023 RESID 114 (K): -3.440 0.159 1.040 -0.049 0.616 0.271 RESID 115 (S): -4.192 -0.006 3.090 -1.533 0.006 -0.343 RESID 116 (G): 0.821 ----- 3.436 0.195 ----- 0.603 RESID 117 (S): 1.953 -0.379 6.653 0.702 -0.135 0.689 RESID 118 (L): 0.089 -0.131 3.878 -0.139 -0.793 -0.000 RESID 119 (W): -3.806 0.088 1.820 -0.244 1.588 -0.318 RESID 120 (Y): -3.187 0.045 4.628 -1.107 0.138 0.083 RESID 121 (I): -8.414 0.162 1.934 -0.782 1.740 -0.146 RESID 122 (T): -5.751 -0.125 7.577 -0.463 0.256 -0.551 RESID 123 (V): 0.215 -0.269 3.648 1.795 -0.612 0.491 RESID 124 (M): -1.649 0.164 ----- -1.174 -0.255 0.358 RESID 125 (P): ----- 0.159 -1.616 -0.529 -1.119 ----- RESID 126 (C): -2.960 0.604 1.822 -5.246 10.340 -0.317 RESID 127 (S): 1.416 0.051 3.794 0.240 -0.197 -0.185 RESID 128 (I): 2.077 0.074 -0.495 0.254 0.159 0.161 RESID 129 (G): -1.199 ----- 4.958 -0.147 ----- 0.107 RESID 130 (T): -2.188 0.164 7.864 0.093 0.524 0.373 RESID 131 (K): -0.005 -0.014 5.633 -0.459 -0.180 0.669 RESID 132 (F): -0.116 -0.357 4.067 1.560 -1.503 0.471 RESID 133 (D): 2.795 -0.010 ----- -0.761 0.286 -0.189 RESID 134 (P): ----- -0.438 -0.384 -1.459 0.695 ----- RESID 135 (I): 1.103 -0.163 -2.106 1.455 -1.675 0.239 RESID 136 (S): -1.855 -0.049 4.324 -1.220 0.342 -1.172 RESID 137 (R): 0.716 -0.558 5.971 0.503 -1.011 0.035 RESID 138 (N): 0.981 0.092 6.774 -0.705 0.333 -0.055 RESID 139 (C): -0.098 0.049 3.559 -1.962 14.123 0.002 RESID 140 (V): -1.177 0.211 3.782 -0.662 1.640 0.337 RESID 141 (L): -1.158 -0.313 0.834 1.232 0.290 -0.078 RESID 142 (D): -4.622 -0.010 4.545 -0.843 -0.200 -0.200 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 60 Average Difference: 0.557 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 74 Average Difference: -0.028 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 4.417 ppm Count: 60 Average Difference: -3.536 +/- 2.669 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 67 Average Difference: 0.244 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 3.634 ppm Count: 60 Average Difference: -0.893 +/- 3.552 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 60 Average Difference: -0.099 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.444 0.077 RESID 76 (P): C 176.427 176.427 175.687 0.740 RESID 76 (P): CA 63.057 63.057 62.807 0.250 RESID 76 (P): CB 32.361 32.361 31.613 0.748 RESID 77 (L): N 122.647 122.647 125.155 -2.508 RESID 77 (L): HA 4.429 4.429 4.317 0.112 RESID 77 (L): C 175.532 175.532 177.611 -2.079 RESID 77 (L): CA 55.650 55.650 54.847 0.803 RESID 77 (L): CB 42.341 42.341 42.698 -0.357 RESID 77 (L): H 8.571 8.571 8.180 0.391 RESID 78 (G): N 110.072 110.072 104.475 5.597 RESID 78 (G): C 179.395 179.395 176.007 3.388 RESID 78 (G): CA 45.270 45.270 46.250 -0.980 RESID 78 (G): H 8.483 8.483 8.469 0.014 RESID 79 (S): N 115.122 115.122 115.188 -0.066 RESID 79 (S): HA 4.549 4.549 4.136 0.413 RESID 79 (S): C 179.859 179.859 173.566 6.293 RESID 79 (S): CA 58.151 58.151 60.754 -2.603 RESID 79 (S): CB 64.330 64.330 63.628 0.702 RESID 79 (S): H 8.151 8.151 8.381 -0.230 RESID 80 (D): N 122.779 122.779 115.453 7.326 RESID 80 (D): HA 4.753 4.753 5.136 -0.383 RESID 80 (D): C 178.137 178.137 174.182 3.955 RESID 80 (D): CA 54.028 54.028 53.069 0.959 RESID 80 (D): CB 41.202 41.202 43.025 -1.823 RESID 80 (D): H 8.294 8.294 7.547 0.747 RESID 81 (L): N 125.106 125.106 123.860 1.246 RESID 81 (L): HA 4.483 4.483 4.764 -0.281 RESID 81 (L): C 178.326 178.326 175.190 3.136 RESID 81 (L): CA 54.110 54.110 53.002 1.108 RESID 81 (L): CB 42.090 42.090 44.637 -2.547 RESID 81 (L): H 8.532 8.532 8.709 -0.177 RESID 82 (I): N 120.036 120.036 125.201 -5.165 RESID 82 (I): HA 4.820 4.820 4.786 0.034 RESID 82 (I): C 177.782 177.782 175.849 1.933 RESID 82 (I): CA 59.174 59.174 60.493 -1.319 RESID 82 (I): CB 40.919 40.919 39.014 1.905 RESID 82 (I): H 7.848 7.848 8.242 -0.394 RESID 83 (V): N 119.733 119.733 122.035 -2.302 RESID 83 (V): HA 4.430 4.430 4.538 -0.108 RESID 83 (V): C 179.809 179.809 174.183 5.626 RESID 83 (V): CA 59.453 59.453 59.069 0.384 RESID 83 (V): CB 35.153 35.153 35.479 -0.326 RESID 83 (V): H 8.511 8.511 8.766 -0.255 RESID 84 (H): N 122.907 122.907 121.856 1.051 RESID 84 (H): HA 5.560 5.560 5.318 0.242 RESID 84 (H): C 178.593 178.593 174.857 3.736 RESID 84 (H): CA 54.577 54.577 55.246 -0.669 RESID 84 (H): CB 30.967 30.967 30.161 0.806 RESID 84 (H): H 8.908 8.908 8.530 0.378 RESID 85 (E): N 124.766 124.766 125.156 -0.390 RESID 85 (E): HA 4.766 4.766 4.615 0.151 RESID 85 (E): C 176.641 176.641 177.159 -0.518 RESID 85 (E): CA 56.372 56.372 54.895 1.477 RESID 85 (E): CB 32.921 32.921 29.876 3.045 RESID 85 (E): H 8.979 8.979 9.210 -0.231 RESID 86 (G): N 119.987 119.987 115.498 4.489 RESID 86 (G): C 178.249 178.249 175.086 3.163 RESID 86 (G): CA 47.276 47.276 45.727 1.549 RESID 86 (G): H 9.540 9.540 9.092 0.448 RESID 87 (G): N 108.242 108.242 105.448 2.794 RESID 87 (G): C 179.578 179.578 174.884 4.694 RESID 87 (G): CA 44.941 44.941 45.194 -0.253 RESID 87 (G): H 8.920 8.920 8.603 0.317 RESID 88 (K): N 121.010 121.010 123.982 -2.972 RESID 88 (K): HA 4.618 4.618 4.479 0.139 RESID 88 (K): C 178.241 178.241 175.998 2.243 RESID 88 (K): CA 54.917 54.917 54.553 0.364 RESID 88 (K): CB 35.152 35.152 32.653 2.499 RESID 88 (K): H 7.858 7.858 7.820 0.038 RESID 89 (T): N 117.172 117.172 119.027 -1.855 RESID 89 (T): HA 4.691 4.691 5.103 -0.412 RESID 89 (T): C 180.192 180.192 174.045 6.147 RESID 89 (T): CA 61.646 61.646 61.808 -0.162 RESID 89 (T): CB 70.339 70.339 69.071 1.268 RESID 89 (T): H 8.230 8.230 8.539 -0.309 RESID 90 (Y): N 123.521 123.521 125.888 -2.367 RESID 90 (Y): HA 4.679 4.679 4.803 -0.124 RESID 90 (Y): C 179.282 179.282 174.795 4.487 RESID 90 (Y): CA 56.407 56.407 56.595 -0.188 RESID 90 (Y): CB 40.972 40.972 42.476 -1.504 RESID 90 (Y): H 8.927 8.927 8.818 0.109 RESID 91 (H): N 120.999 120.999 120.151 0.848 RESID 91 (H): HA 5.086 5.086 5.156 -0.070 RESID 91 (H): C 178.719 178.719 174.649 4.070 RESID 91 (H): CA 54.983 54.983 55.340 -0.357 RESID 91 (H): CB 29.492 29.492 32.086 -2.594 RESID 91 (H): H 8.987 8.987 8.654 0.333 RESID 92 (V): N 120.849 120.849 124.984 -4.135 RESID 92 (V): HA 4.400 4.400 4.334 0.066 RESID 92 (V): C 180.110 180.110 174.449 5.661 RESID 92 (V): CA 60.160 60.160 61.164 -1.004 RESID 92 (V): CB 34.543 34.543 33.085 1.458 RESID 92 (V): H 8.677 8.677 9.071 -0.394 RESID 93 (V): N 121.626 121.626 126.319 -4.693 RESID 93 (V): HA 4.181 4.181 4.412 -0.231 RESID 93 (V): C 178.555 178.555 175.378 3.177 RESID 93 (V): CA 60.547 60.547 61.067 -0.520 RESID 93 (V): CB 34.275 34.275 34.274 0.001 RESID 93 (V): H 7.997 7.997 8.422 -0.425 RESID 94 (C): N 123.035 123.035 126.419 -3.384 RESID 94 (C): HA 4.393 4.393 4.601 -0.208 RESID 94 (C): CA 53.491 53.491 58.366 -4.875 RESID 94 (C): CB 41.492 41.492 26.083 15.409 RESID 94 (C): H 7.890 7.890 8.893 -1.003 RESID 95 (H): HA 4.433 4.433 4.340 0.093 RESID 95 (H): C 179.991 179.991 174.128 5.863 RESID 95 (H): CA 55.411 55.411 56.884 -1.473 RESID 95 (H): CB 31.275 31.275 30.542 0.733 RESID 96 (E): N 117.019 117.019 119.146 -2.127 RESID 96 (E): HA 4.841 4.841 4.754 0.087 RESID 96 (E): C 178.360 178.360 175.071 3.289 RESID 96 (E): CA 54.440 54.440 55.441 -1.001 RESID 96 (E): CB 32.505 32.505 32.595 -0.090 RESID 96 (E): H 7.623 7.623 7.956 -0.333 RESID 97 (E): N 121.779 121.779 121.040 0.739 RESID 97 (E): HA 4.443 4.443 4.582 -0.139 RESID 97 (E): C 176.658 176.658 176.809 -0.151 RESID 97 (E): CA 57.932 57.932 56.730 1.202 RESID 97 (E): CB 30.651 30.651 30.393 0.258 RESID 97 (E): H 9.280 9.280 8.756 0.524 RESID 98 (G): N 109.900 109.900 111.293 -1.393 RESID 98 (G): CA 44.276 44.276 44.387 -0.111 RESID 98 (G): H 8.745 8.745 8.686 0.059 RESID 99 (P): HA 5.669 5.669 5.570 0.099 RESID 99 (P): C 176.795 176.795 176.122 0.673 RESID 99 (P): CA 62.571 62.571 62.433 0.138 RESID 99 (P): CB 33.687 33.687 32.516 1.171 RESID 100 (I): N 118.686 118.686 118.689 -0.003 RESID 100 (I): HA 4.907 4.907 5.092 -0.185 RESID 100 (I): CA 59.206 59.206 57.469 1.737 RESID 100 (I): CB 40.104 40.104 39.200 0.904 RESID 100 (I): H 9.748 9.748 8.964 0.784 RESID 101 (P): HA 4.131 4.131 4.743 -0.612 RESID 101 (P): C 177.525 177.525 176.340 1.185 RESID 101 (P): CA 63.083 63.083 62.744 0.339 RESID 101 (P): CB 31.670 31.670 32.670 -1.000 RESID 102 (H): N 123.222 123.222 119.907 3.315 RESID 102 (H): HA 4.588 4.588 4.853 -0.265 RESID 102 (H): CA 52.564 52.564 54.077 -1.513 RESID 102 (H): CB 31.870 31.870 32.696 -0.826 RESID 102 (H): H 8.717 8.717 8.419 0.298 RESID 103 (P): HA 4.281 4.281 4.216 0.065 RESID 103 (P): CA 63.475 63.475 64.609 -1.134 RESID 103 (P): CB 31.986 31.986 31.748 0.238 RESID 104 (G): N 106.530 106.530 106.297 0.233 RESID 104 (G): C 180.058 180.058 174.034 6.024 RESID 104 (G): CA 44.711 44.711 44.968 -0.257 RESID 104 (G): H 9.682 9.682 7.896 1.786 RESID 105 (N): N 118.099 118.099 119.809 -1.710 RESID 105 (N): HA 4.676 4.676 4.870 -0.194 RESID 105 (N): C 178.082 178.082 175.426 2.656 RESID 105 (N): CA 53.234 53.234 51.029 2.205 RESID 105 (N): CB 39.173 39.173 38.994 0.179 RESID 105 (N): H 6.870 6.870 7.646 -0.776 RESID 106 (V): N 123.752 123.752 119.519 4.233 RESID 106 (V): HA 4.579 4.579 3.779 0.800 RESID 106 (V): C 178.463 178.463 176.352 2.111 RESID 106 (V): CA 63.313 63.313 64.418 -1.105 RESID 106 (V): CB 31.612 31.612 31.358 0.254 RESID 106 (V): H 8.774 8.774 8.709 0.065 RESID 107 (H): N 116.712 116.712 117.168 -0.456 RESID 107 (H): HA 4.590 4.590 5.004 -0.414 RESID 107 (H): C 180.421 180.421 175.669 4.752 RESID 107 (H): CA 56.649 56.649 57.018 -0.369 RESID 107 (H): CB 27.754 27.754 28.263 -0.509 RESID 107 (H): H 9.171 9.171 8.293 0.878 RESID 108 (K): N 119.379 119.379 117.961 1.418 RESID 108 (K): HA 5.118 5.118 4.810 0.308 RESID 108 (K): C 181.487 181.487 174.484 7.003 RESID 108 (K): CA 54.558 54.558 55.051 -0.493 RESID 108 (K): CB 39.349 39.349 37.004 2.345 RESID 108 (K): H 7.627 7.627 7.733 -0.106 RESID 109 (Y): N 114.203 114.203 117.723 -3.520 RESID 109 (Y): HA 4.577 4.577 4.988 -0.411 RESID 109 (Y): C 181.588 181.588 172.666 8.922 RESID 109 (Y): CA 56.367 56.367 55.856 0.511 RESID 109 (Y): CB 37.795 37.795 41.179 -3.384 RESID 109 (Y): H 9.006 9.006 8.976 0.030 RESID 110 (I): N 119.840 119.840 118.687 1.153 RESID 110 (I): HA 4.685 4.685 4.670 0.015 RESID 110 (I): C 178.917 178.917 174.934 3.983 RESID 110 (I): CA 59.240 59.240 59.149 0.091 RESID 110 (I): CB 41.230 41.230 41.540 -0.310 RESID 110 (I): H 8.764 8.764 9.116 -0.352 RESID 111 (I): N 124.346 124.346 126.781 -2.435 RESID 111 (I): HA 4.332 4.332 4.411 -0.079 RESID 111 (I): C 175.896 175.896 174.875 1.021 RESID 111 (I): CA 60.701 60.701 60.278 0.423 RESID 111 (I): CB 39.513 39.513 37.953 1.560 RESID 111 (I): H 9.032 9.032 8.540 0.492 RESID 112 (C): N 128.772 128.772 128.235 0.537 RESID 112 (C): HA 5.081 5.081 4.925 0.156 RESID 112 (C): C 178.268 178.268 174.305 3.963 RESID 112 (C): CA 57.242 57.242 58.412 -1.170 RESID 112 (C): CB 43.955 43.955 27.151 16.804 RESID 112 (C): H 8.517 8.517 8.719 -0.202 RESID 113 (S): N 120.988 120.988 119.385 1.603 RESID 113 (S): HA 4.996 4.996 4.768 0.228 RESID 113 (S): C 182.750 182.750 172.530 10.220 RESID 113 (S): CA 57.517 57.517 57.063 0.454 RESID 113 (S): CB 65.528 65.528 65.685 -0.157 RESID 113 (S): H 9.361 9.361 9.248 0.113 RESID 114 (K): N 123.657 123.657 128.069 -4.412 RESID 114 (K): HA 4.604 4.604 4.177 0.427 RESID 114 (K): C 176.524 176.524 175.411 1.113 RESID 114 (K): CA 54.862 54.862 54.847 0.014 RESID 114 (K): CB 34.383 34.383 33.137 1.246 RESID 114 (K): H 8.899 8.899 8.056 0.843 RESID 115 (S): N 119.515 119.515 123.528 -4.013 RESID 115 (S): HA 4.589 4.589 4.713 -0.124 RESID 115 (S): C 178.064 178.064 174.566 3.498 RESID 115 (S): CA 56.468 56.468 57.247 -0.779 RESID 115 (S): CB 63.236 63.236 63.825 -0.589 RESID 115 (S): H 8.560 8.560 8.884 -0.324 RESID 116 (G): N 118.606 118.606 115.988 2.618 RESID 116 (G): C 178.577 178.577 174.589 3.988 RESID 116 (G): CA 46.947 46.947 46.793 0.154 RESID 116 (G): H 9.067 9.067 8.691 0.376 RESID 117 (S): N 121.443 121.443 119.431 2.012 RESID 117 (S): HA 4.310 4.310 4.617 -0.307 RESID 117 (S): C 180.107 180.107 173.334 6.773 RESID 117 (S): CA 58.416 58.416 58.026 0.390 RESID 117 (S): CB 63.758 63.758 64.044 -0.286 RESID 117 (S): H 8.908 8.908 8.355 0.553 RESID 118 (L): N 123.028 123.028 123.967 -0.939 RESID 118 (L): HA 4.586 4.586 4.596 -0.010 RESID 118 (L): C 177.894 177.894 174.417 3.477 RESID 118 (L): CA 54.117 54.117 54.728 -0.611 RESID 118 (L): CB 44.230 44.230 45.707 -1.477 RESID 118 (L): H 7.763 7.763 7.887 -0.124 RESID 119 (W): N 120.523 120.523 122.427 -1.904 RESID 119 (W): HA 5.218 5.218 5.228 -0.010 RESID 119 (W): C 177.735 177.735 176.160 1.575 RESID 119 (W): CA 56.441 56.441 56.150 0.291 RESID 119 (W): CB 32.181 32.181 31.444 0.737 RESID 119 (W): H 8.102 8.102 8.639 -0.537 RESID 120 (Y): N 119.365 119.365 122.682 -3.317 RESID 120 (Y): HA 4.855 4.855 4.832 0.023 RESID 120 (Y): C 179.683 179.683 174.657 5.026 RESID 120 (Y): CA 56.427 56.427 57.702 -1.275 RESID 120 (Y): CB 40.788 40.788 40.313 0.475 RESID 120 (Y): H 9.495 9.495 9.463 0.032 RESID 121 (I): N 111.471 111.471 119.242 -7.771 RESID 121 (I): HA 5.695 5.695 5.602 0.093 RESID 121 (I): C 177.137 177.137 175.427 1.710 RESID 121 (I): CA 58.266 58.266 58.202 0.064 RESID 121 (I): CB 43.191 43.191 42.132 1.060 RESID 121 (I): H 8.338 8.338 8.503 -0.165 RESID 122 (T): N 116.120 116.120 118.180 -2.060 RESID 122 (T): HA 4.493 4.493 4.521 -0.028 RESID 122 (T): C 180.251 180.251 172.493 7.758 RESID 122 (T): CA 61.437 61.437 61.876 -0.439 RESID 122 (T): CB 71.892 71.892 70.831 1.061 RESID 122 (T): H 7.796 7.796 8.473 -0.677 RESID 123 (V): N 128.072 128.072 127.305 0.767 RESID 123 (V): HA 4.272 4.272 4.458 -0.186 RESID 123 (V): C 178.576 178.576 174.466 4.110 RESID 123 (V): CA 62.958 62.958 60.874 2.084 RESID 123 (V): CB 32.032 32.032 32.576 -0.544 RESID 123 (V): H 9.009 9.009 8.586 0.423 RESID 124 (M): N 127.234 127.234 129.822 -2.588 RESID 124 (M): HA 5.053 5.053 4.834 0.219 RESID 124 (M): CA 50.145 50.145 51.349 -1.204 RESID 124 (M): CB 33.625 33.625 34.218 -0.593 RESID 124 (M): H 8.799 8.799 8.705 0.094 RESID 125 (P): HA 4.891 4.891 4.510 0.381 RESID 125 (P): C 174.594 174.594 176.083 -1.489 RESID 125 (P): CA 61.564 61.564 62.541 -0.978 RESID 125 (P): CB 31.310 31.310 31.795 -0.485 RESID 126 (C): N 119.444 119.444 124.252 -4.808 RESID 126 (C): HA 5.131 5.131 4.719 0.412 RESID 126 (C): C 177.425 177.425 174.707 2.718 RESID 126 (C): CA 53.556 53.556 57.752 -4.197 RESID 126 (C): CB 38.277 38.277 28.839 9.438 RESID 126 (C): H 8.355 8.355 8.850 -0.495 RESID 127 (S): N 117.888 117.888 116.493 1.395 RESID 127 (S): HA 4.382 4.382 4.436 -0.054 RESID 127 (S): C 178.499 178.499 174.312 4.187 RESID 127 (S): CA 59.179 59.179 59.105 0.075 RESID 127 (S): CB 63.503 63.503 63.707 -0.204 RESID 127 (S): H 8.255 8.255 8.625 -0.370 RESID 128 (I): N 125.176 125.176 124.475 0.701 RESID 128 (I): HA 3.988 3.988 3.753 0.235 RESID 128 (I): C 176.825 176.825 177.800 -0.975 RESID 128 (I): CA 63.307 63.307 63.228 0.079 RESID 128 (I): CB 37.625 37.625 37.575 0.050 RESID 128 (I): H 8.727 8.727 8.484 0.243 RESID 129 (G): N 114.581 114.581 114.978 -0.397 RESID 129 (G): C 178.928 178.928 174.307 4.621 RESID 129 (G): CA 44.884 44.884 45.146 -0.262 RESID 129 (G): H 8.888 8.888 8.550 0.338 RESID 130 (T): N 110.279 110.279 113.397 -3.118 RESID 130 (T): HA 5.294 5.294 5.180 0.114 RESID 130 (T): C 180.377 180.377 173.498 6.879 RESID 130 (T): CA 60.262 60.262 60.210 0.052 RESID 130 (T): CB 72.701 72.701 71.725 0.976 RESID 130 (T): H 8.132 8.132 7.954 0.178 RESID 131 (K): N 117.394 117.394 119.693 -2.299 RESID 131 (K): HA 4.829 4.829 5.078 -0.249 RESID 131 (K): C 179.939 179.939 174.502 5.437 RESID 131 (K): CA 54.053 54.053 54.431 -0.378 RESID 131 (K): CB 35.945 35.945 36.166 -0.221 RESID 131 (K): H 9.579 9.579 9.282 0.297 RESID 132 (F): N 123.518 123.518 123.604 -0.086 RESID 132 (F): HA 4.393 4.393 4.872 -0.479 RESID 132 (F): C 178.908 178.908 175.641 3.267 RESID 132 (F): CA 59.926 59.926 58.485 1.441 RESID 132 (F): CB 39.295 39.295 40.416 -1.121 RESID 132 (F): H 9.347 9.347 8.682 0.665 RESID 133 (D): N 130.494 130.494 128.443 2.051 RESID 133 (D): HA 4.976 4.976 4.942 0.034 RESID 133 (D): CA 49.851 49.851 50.990 -1.139 RESID 133 (D): CB 43.416 43.416 42.851 0.565 RESID 133 (D): H 8.091 8.091 8.549 -0.458 RESID 134 (P): HA 4.077 4.077 4.460 -0.383 RESID 134 (P): C 176.646 176.646 177.148 -0.502 RESID 134 (P): CA 63.636 63.636 64.897 -1.261 RESID 134 (P): CB 32.800 32.800 32.383 0.416 RESID 135 (I): N 118.026 118.026 117.324 0.702 RESID 135 (I): HA 3.900 3.900 3.990 -0.090 RESID 135 (I): C 175.842 175.842 177.717 -1.875 RESID 135 (I): CA 63.390 63.390 62.846 0.544 RESID 135 (I): CB 35.916 35.916 38.316 -2.400 RESID 135 (I): H 7.844 7.844 7.474 0.370 RESID 136 (S): N 113.845 113.845 115.036 -1.191 RESID 136 (S): HA 4.144 4.144 4.205 -0.061 RESID 136 (S): C 178.752 178.752 174.394 4.358 RESID 136 (S): CA 59.461 59.461 60.555 -1.094 RESID 136 (S): CB 63.840 63.840 63.546 0.294 RESID 136 (S): H 7.779 7.779 8.866 -1.087 RESID 137 (R): N 116.720 116.720 116.052 0.668 RESID 137 (R): HA 3.231 3.231 3.751 -0.520 RESID 137 (R): C 180.002 180.002 174.043 5.959 RESID 137 (R): CA 57.110 57.110 56.647 0.464 RESID 137 (R): CB 26.203 26.203 27.413 -1.210 RESID 137 (R): H 7.935 7.935 7.907 0.028 RESID 138 (N): N 113.845 113.845 113.923 -0.078 RESID 138 (N): HA 4.701 4.701 4.604 0.097 RESID 138 (N): C 179.580 179.580 172.611 6.969 RESID 138 (N): CA 50.812 50.812 51.324 -0.512 RESID 138 (N): CB 41.745 41.745 40.780 0.965 RESID 138 (N): H 6.857 6.857 7.018 -0.161 RESID 139 (C): N 120.168 120.168 119.987 0.181 RESID 139 (C): HA 5.220 5.220 5.283 -0.063 RESID 139 (C): C 178.616 178.616 174.916 3.700 RESID 139 (C): CA 56.188 56.188 58.003 -1.815 RESID 139 (C): CB 40.808 40.808 27.630 13.178 RESID 139 (C): H 8.519 8.519 8.467 0.052 RESID 140 (V): N 119.928 119.928 121.350 -1.422 RESID 140 (V): HA 4.667 4.667 4.666 0.001 RESID 140 (V): C 178.299 178.299 174.294 4.005 RESID 140 (V): CA 59.138 59.138 59.643 -0.505 RESID 140 (V): CB 35.402 35.402 34.214 1.188 RESID 140 (V): H 9.531 9.531 9.247 0.284 RESID 141 (L): N 121.749 121.749 122.701 -0.952 RESID 141 (L): HA 4.009 4.009 4.286 -0.277 RESID 141 (L): C 176.847 176.847 175.862 0.985 RESID 141 (L): CA 56.842 56.842 55.740 1.102 RESID 141 (L): CB 42.202 42.202 42.349 -0.147 RESID 141 (L): H 8.363 8.363 8.551 -0.188 RESID 142 (D): N 123.416 123.416 128.035 -4.619 RESID 142 (D): HA 4.627 4.627 4.756 -0.129 RESID 142 (D): C 179.175 179.175 174.551 4.624 RESID 142 (D): CA 53.044 53.044 54.026 -0.982 RESID 142 (D): CB 40.741 40.741 41.389 -0.647 RESID 142 (D): H 8.271 8.271 8.661 -0.390 N HA C CA CB H RESID 77 (L): -2.508 0.112 -2.079 0.803 -0.357 0.391 RESID 78 (G): 5.597 ----- 3.388 -0.980 ----- 0.014 RESID 79 (S): -0.066 0.413 6.293 -2.603 0.702 -0.230 RESID 80 (D): 7.326 -0.383 3.955 0.959 -1.823 0.747 RESID 81 (L): 1.246 -0.281 3.136 1.108 -2.547 -0.177 RESID 82 (I): -5.165 0.034 1.933 -1.319 1.905 -0.394 RESID 83 (V): -2.302 -0.108 5.626 0.384 -0.326 -0.255 RESID 84 (H): 1.051 0.242 3.736 -0.669 0.806 0.378 RESID 85 (E): -0.390 0.151 -0.518 1.477 3.045 -0.231 RESID 86 (G): 4.489 ----- 3.163 1.549 ----- 0.448 RESID 87 (G): 2.794 ----- 4.694 -0.253 ----- 0.317 RESID 88 (K): -2.972 0.139 2.243 0.364 2.499 0.038 RESID 89 (T): -1.855 -0.412 6.147 -0.162 1.268 -0.309 RESID 90 (Y): -2.367 -0.124 4.487 -0.188 -1.504 0.109 RESID 91 (H): 0.848 -0.070 4.070 -0.357 -2.594 0.333 RESID 92 (V): -4.135 0.066 5.661 -1.004 1.458 -0.394 RESID 93 (V): -4.693 -0.231 3.177 -0.520 0.001 -0.425 RESID 94 (C): -3.384 -0.208 ----- -4.875 15.409 -1.003 RESID 95 (H): ----- 0.093 5.863 -1.473 0.733 ----- RESID 96 (E): -2.127 0.087 3.289 -1.001 -0.090 -0.333 RESID 97 (E): 0.739 -0.139 -0.151 1.202 0.258 0.524 RESID 98 (G): -1.393 ----- ----- -0.111 ----- 0.059 RESID 99 (P): ----- 0.099 0.673 0.138 1.171 ----- RESID 100 (I): -0.003 -0.185 ----- 1.737 0.904 0.784 RESID 101 (P): ----- -0.612 1.185 0.339 -1.000 ----- RESID 102 (H): 3.315 -0.265 ----- -1.513 -0.826 0.298 RESID 103 (P): ----- 0.065 ----- -1.134 0.238 ----- RESID 104 (G): 0.233 ----- 6.024 -0.257 ----- 1.786 RESID 105 (N): -1.710 -0.194 2.656 2.205 0.179 -0.776 RESID 106 (V): 4.233 0.800 2.111 -1.105 0.254 0.065 RESID 107 (H): -0.456 -0.414 4.752 -0.369 -0.509 0.878 RESID 108 (K): 1.418 0.308 7.003 -0.493 2.345 -0.106 RESID 109 (Y): -3.520 -0.411 8.922 0.511 -3.384 0.030 RESID 110 (I): 1.153 0.015 3.983 0.091 -0.310 -0.352 RESID 111 (I): -2.435 -0.079 1.021 0.423 1.560 0.492 RESID 112 (C): 0.537 0.156 3.963 -1.170 16.804 -0.202 RESID 113 (S): 1.603 0.228 10.220 0.454 -0.157 0.113 RESID 114 (K): -4.412 0.427 1.113 0.014 1.246 0.843 RESID 115 (S): -4.013 -0.124 3.498 -0.779 -0.589 -0.324 RESID 116 (G): 2.618 ----- 3.988 0.154 ----- 0.376 RESID 117 (S): 2.012 -0.307 6.773 0.390 -0.286 0.553 RESID 118 (L): -0.939 -0.010 3.477 -0.611 -1.477 -0.124 RESID 119 (W): -1.904 -0.010 1.575 0.291 0.737 -0.537 RESID 120 (Y): -3.317 0.023 5.026 -1.275 0.475 0.032 RESID 121 (I): -7.771 0.093 1.710 0.064 1.060 -0.165 RESID 122 (T): -2.060 -0.028 7.758 -0.439 1.061 -0.677 RESID 123 (V): 0.767 -0.186 4.110 2.084 -0.544 0.423 RESID 124 (M): -2.588 0.219 ----- -1.204 -0.593 0.094 RESID 125 (P): ----- 0.381 -1.489 -0.978 -0.485 ----- RESID 126 (C): -4.808 0.412 2.718 -4.197 9.438 -0.495 RESID 127 (S): 1.395 -0.054 4.187 0.075 -0.204 -0.370 RESID 128 (I): 0.701 0.235 -0.975 0.079 0.050 0.243 RESID 129 (G): -0.397 ----- 4.621 -0.262 ----- 0.338 RESID 130 (T): -3.118 0.114 6.879 0.052 0.976 0.178 RESID 131 (K): -2.299 -0.249 5.437 -0.378 -0.221 0.297 RESID 132 (F): -0.086 -0.479 3.267 1.441 -1.121 0.665 RESID 133 (D): 2.051 0.034 ----- -1.139 0.565 -0.458 RESID 134 (P): ----- -0.383 -0.502 -1.261 0.416 ----- RESID 135 (I): 0.702 -0.090 -1.875 0.544 -2.400 0.370 RESID 136 (S): -1.191 -0.061 4.358 -1.094 0.294 -1.087 RESID 137 (R): 0.668 -0.520 5.959 0.464 -1.210 0.028 RESID 138 (N): -0.078 0.097 6.969 -0.512 0.965 -0.161 RESID 139 (C): 0.181 -0.063 3.700 -1.815 13.178 0.052 RESID 140 (V): -1.422 0.001 4.005 -0.505 1.188 0.284 RESID 141 (L): -0.952 -0.277 0.985 1.102 -0.147 -0.188 RESID 142 (D): -4.619 -0.129 4.624 -0.982 -0.647 -0.390 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 60 Average Difference: 0.663 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 74 Average Difference: -0.047 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 4.395 ppm Count: 60 Average Difference: -3.554 +/- 2.607 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 67 Average Difference: 0.272 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 3.811 ppm Count: 60 Average Difference: -0.976 +/- 3.715 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 60 Average Difference: -0.040 +/- 0.491 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.321 0.200 RESID 76 (P): C 176.427 176.427 176.313 0.114 RESID 76 (P): CA 63.057 63.057 63.633 -0.576 RESID 76 (P): CB 32.361 32.361 32.403 -0.042 RESID 77 (L): N 122.647 122.647 120.500 2.147 RESID 77 (L): HA 4.429 4.429 4.419 0.010 RESID 77 (L): C 175.532 175.532 177.399 -1.867 RESID 77 (L): CA 55.650 55.650 54.357 1.293 RESID 77 (L): CB 42.341 42.341 42.778 -0.437 RESID 77 (L): H 8.571 8.571 7.632 0.939 RESID 78 (G): N 110.072 110.072 113.872 -3.800 RESID 78 (G): C 179.395 179.395 174.357 5.038 RESID 78 (G): CA 45.270 45.270 45.001 0.269 RESID 78 (G): H 8.483 8.483 8.104 0.379 RESID 79 (S): N 115.122 115.122 115.067 0.055 RESID 79 (S): HA 4.549 4.549 4.017 0.532 RESID 79 (S): C 179.859 179.859 173.948 5.911 RESID 79 (S): CA 58.151 58.151 59.582 -1.431 RESID 79 (S): CB 64.330 64.330 63.509 0.821 RESID 79 (S): H 8.151 8.151 8.050 0.101 RESID 80 (D): N 122.779 122.779 120.303 2.476 RESID 80 (D): HA 4.753 4.753 4.968 -0.215 RESID 80 (D): C 178.137 178.137 174.612 3.525 RESID 80 (D): CA 54.028 54.028 53.889 0.139 RESID 80 (D): CB 41.202 41.202 42.228 -1.026 RESID 80 (D): H 8.294 8.294 7.637 0.657 RESID 81 (L): N 125.106 125.106 125.926 -0.820 RESID 81 (L): HA 4.483 4.483 4.777 -0.294 RESID 81 (L): C 178.326 178.326 174.982 3.344 RESID 81 (L): CA 54.110 54.110 53.283 0.827 RESID 81 (L): CB 42.090 42.090 44.345 -2.255 RESID 81 (L): H 8.532 8.532 8.711 -0.179 RESID 82 (I): N 120.036 120.036 126.000 -5.964 RESID 82 (I): HA 4.820 4.820 4.902 -0.082 RESID 82 (I): C 177.782 177.782 175.940 1.842 RESID 82 (I): CA 59.174 59.174 60.403 -1.229 RESID 82 (I): CB 40.919 40.919 38.900 2.019 RESID 82 (I): H 7.848 7.848 8.313 -0.465 RESID 83 (V): N 119.733 119.733 120.904 -1.171 RESID 83 (V): HA 4.430 4.430 4.557 -0.127 RESID 83 (V): C 179.809 179.809 174.115 5.694 RESID 83 (V): CA 59.453 59.453 59.297 0.156 RESID 83 (V): CB 35.153 35.153 35.286 -0.133 RESID 83 (V): H 8.511 8.511 8.792 -0.281 RESID 84 (H): N 122.907 122.907 119.911 2.996 RESID 84 (H): HA 5.560 5.560 5.595 -0.035 RESID 84 (H): C 178.593 178.593 174.971 3.622 RESID 84 (H): CA 54.577 54.577 55.075 -0.498 RESID 84 (H): CB 30.967 30.967 31.531 -0.564 RESID 84 (H): H 8.908 8.908 8.447 0.461 RESID 85 (E): N 124.766 124.766 125.072 -0.306 RESID 85 (E): HA 4.766 4.766 4.678 0.088 RESID 85 (E): C 176.641 176.641 176.728 -0.087 RESID 85 (E): CA 56.372 56.372 56.131 0.241 RESID 85 (E): CB 32.921 32.921 32.253 0.668 RESID 85 (E): H 8.979 8.979 9.355 -0.376 RESID 86 (G): N 119.987 119.987 113.998 5.989 RESID 86 (G): C 178.249 178.249 174.945 3.304 RESID 86 (G): CA 47.276 47.276 46.089 1.187 RESID 86 (G): H 9.540 9.540 9.160 0.380 RESID 87 (G): N 108.242 108.242 105.393 2.849 RESID 87 (G): C 179.578 179.578 174.692 4.886 RESID 87 (G): CA 44.941 44.941 45.049 -0.108 RESID 87 (G): H 8.920 8.920 8.566 0.354 RESID 88 (K): N 121.010 121.010 121.906 -0.896 RESID 88 (K): HA 4.618 4.618 4.577 0.041 RESID 88 (K): C 178.241 178.241 175.506 2.735 RESID 88 (K): CA 54.917 54.917 54.449 0.468 RESID 88 (K): CB 35.152 35.152 33.968 1.184 RESID 88 (K): H 7.858 7.858 7.851 0.007 RESID 89 (T): N 117.172 117.172 116.830 0.342 RESID 89 (T): HA 4.691 4.691 5.150 -0.459 RESID 89 (T): C 180.192 180.192 173.786 6.406 RESID 89 (T): CA 61.646 61.646 60.896 0.750 RESID 89 (T): CB 70.339 70.339 69.136 1.203 RESID 89 (T): H 8.230 8.230 8.282 -0.052 RESID 90 (Y): N 123.521 123.521 125.618 -2.097 RESID 90 (Y): HA 4.679 4.679 4.664 0.015 RESID 90 (Y): C 179.282 179.282 175.176 4.106 RESID 90 (Y): CA 56.407 56.407 56.978 -0.571 RESID 90 (Y): CB 40.972 40.972 40.838 0.134 RESID 90 (Y): H 8.927 8.927 8.649 0.278 RESID 91 (H): N 120.999 120.999 121.094 -0.095 RESID 91 (H): HA 5.086 5.086 5.021 0.065 RESID 91 (H): C 178.719 178.719 174.888 3.831 RESID 91 (H): CA 54.983 54.983 55.596 -0.613 RESID 91 (H): CB 29.492 29.492 31.566 -2.074 RESID 91 (H): H 8.987 8.987 8.719 0.268 RESID 92 (V): N 120.849 120.849 125.245 -4.396 RESID 92 (V): HA 4.400 4.400 4.297 0.103 RESID 92 (V): C 180.110 180.110 174.251 5.859 RESID 92 (V): CA 60.160 60.160 61.651 -1.491 RESID 92 (V): CB 34.543 34.543 33.336 1.207 RESID 92 (V): H 8.677 8.677 9.084 -0.407 RESID 93 (V): N 121.626 121.626 127.120 -5.494 RESID 93 (V): HA 4.181 4.181 4.544 -0.363 RESID 93 (V): C 178.555 178.555 175.226 3.329 RESID 93 (V): CA 60.547 60.547 60.838 -0.291 RESID 93 (V): CB 34.275 34.275 34.143 0.132 RESID 93 (V): H 7.997 7.997 8.342 -0.345 RESID 94 (C): N 123.035 123.035 125.762 -2.727 RESID 94 (C): HA 4.393 4.393 4.612 -0.219 RESID 94 (C): CA 53.491 53.491 58.283 -4.792 RESID 94 (C): CB 41.492 41.492 26.397 15.095 RESID 94 (C): H 7.890 7.890 8.682 -0.792 RESID 95 (H): HA 4.433 4.433 4.262 0.171 RESID 95 (H): C 179.991 179.991 174.053 5.938 RESID 95 (H): CA 55.411 55.411 57.011 -1.600 RESID 95 (H): CB 31.275 31.275 30.658 0.617 RESID 96 (E): N 117.019 117.019 117.162 -0.143 RESID 96 (E): HA 4.841 4.841 4.767 0.074 RESID 96 (E): C 178.360 178.360 174.985 3.375 RESID 96 (E): CA 54.440 54.440 54.194 0.246 RESID 96 (E): CB 32.505 32.505 31.934 0.571 RESID 96 (E): H 7.623 7.623 7.862 -0.239 RESID 97 (E): N 121.779 121.779 120.525 1.254 RESID 97 (E): HA 4.443 4.443 4.480 -0.037 RESID 97 (E): C 176.658 176.658 176.068 0.590 RESID 97 (E): CA 57.932 57.932 56.806 1.126 RESID 97 (E): CB 30.651 30.651 30.242 0.409 RESID 97 (E): H 9.280 9.280 8.781 0.499 RESID 98 (G): N 109.900 109.900 110.574 -0.674 RESID 98 (G): CA 44.276 44.276 44.332 -0.056 RESID 98 (G): H 8.745 8.745 8.622 0.123 RESID 99 (P): HA 5.669 5.669 5.472 0.197 RESID 99 (P): C 176.795 176.795 176.094 0.701 RESID 99 (P): CA 62.571 62.571 62.588 -0.017 RESID 99 (P): CB 33.687 33.687 32.868 0.819 RESID 100 (I): N 118.686 118.686 117.145 1.541 RESID 100 (I): HA 4.907 4.907 5.116 -0.209 RESID 100 (I): CA 59.206 59.206 57.216 1.990 RESID 100 (I): CB 40.104 40.104 39.101 1.003 RESID 100 (I): H 9.748 9.748 9.031 0.717 RESID 101 (P): HA 4.131 4.131 4.631 -0.500 RESID 101 (P): C 177.525 177.525 176.350 1.175 RESID 101 (P): CA 63.083 63.083 63.039 0.044 RESID 101 (P): CB 31.670 31.670 32.888 -1.218 RESID 102 (H): N 123.222 123.222 119.864 3.358 RESID 102 (H): HA 4.588 4.588 4.714 -0.126 RESID 102 (H): CA 52.564 52.564 54.136 -1.572 RESID 102 (H): CB 31.870 31.870 32.073 -0.203 RESID 102 (H): H 8.717 8.717 8.728 -0.011 RESID 103 (P): HA 4.281 4.281 4.205 0.076 RESID 103 (P): CA 63.475 63.475 64.296 -0.821 RESID 103 (P): CB 31.986 31.986 31.665 0.321 RESID 104 (G): N 106.530 106.530 106.205 0.325 RESID 104 (G): C 180.058 180.058 173.625 6.433 RESID 104 (G): CA 44.711 44.711 44.176 0.535 RESID 104 (G): H 9.682 9.682 7.017 2.665 RESID 105 (N): N 118.099 118.099 116.599 1.500 RESID 105 (N): HA 4.676 4.676 4.776 -0.100 RESID 105 (N): C 178.082 178.082 175.336 2.746 RESID 105 (N): CA 53.234 53.234 51.694 1.540 RESID 105 (N): CB 39.173 39.173 39.781 -0.608 RESID 105 (N): H 6.870 6.870 7.808 -0.938 RESID 106 (V): N 123.752 123.752 118.019 5.733 RESID 106 (V): HA 4.579 4.579 3.822 0.757 RESID 106 (V): C 178.463 178.463 176.448 2.015 RESID 106 (V): CA 63.313 63.313 64.522 -1.209 RESID 106 (V): CB 31.612 31.612 31.541 0.071 RESID 106 (V): H 8.774 8.774 8.401 0.373 RESID 107 (H): N 116.712 116.712 117.242 -0.530 RESID 107 (H): HA 4.590 4.590 4.945 -0.355 RESID 107 (H): C 180.421 180.421 175.191 5.230 RESID 107 (H): CA 56.649 56.649 56.272 0.377 RESID 107 (H): CB 27.754 27.754 29.062 -1.308 RESID 107 (H): H 9.171 9.171 8.254 0.917 RESID 108 (K): N 119.379 119.379 117.155 2.224 RESID 108 (K): HA 5.118 5.118 4.871 0.247 RESID 108 (K): C 181.487 181.487 174.569 6.918 RESID 108 (K): CA 54.558 54.558 55.243 -0.685 RESID 108 (K): CB 39.349 39.349 36.981 2.368 RESID 108 (K): H 7.627 7.627 7.803 -0.176 RESID 109 (Y): N 114.203 114.203 117.189 -2.986 RESID 109 (Y): HA 4.577 4.577 4.927 -0.350 RESID 109 (Y): C 181.588 181.588 172.817 8.771 RESID 109 (Y): CA 56.367 56.367 55.836 0.531 RESID 109 (Y): CB 37.795 37.795 40.973 -3.178 RESID 109 (Y): H 9.006 9.006 9.230 -0.224 RESID 110 (I): N 119.840 119.840 118.122 1.718 RESID 110 (I): HA 4.685 4.685 4.622 0.063 RESID 110 (I): C 178.917 178.917 174.844 4.073 RESID 110 (I): CA 59.240 59.240 59.403 -0.163 RESID 110 (I): CB 41.230 41.230 41.926 -0.696 RESID 110 (I): H 8.764 8.764 9.092 -0.328 RESID 111 (I): N 124.346 124.346 126.678 -2.332 RESID 111 (I): HA 4.332 4.332 4.448 -0.116 RESID 111 (I): C 175.896 175.896 174.728 1.168 RESID 111 (I): CA 60.701 60.701 60.292 0.409 RESID 111 (I): CB 39.513 39.513 38.455 1.058 RESID 111 (I): H 9.032 9.032 8.762 0.270 RESID 112 (C): N 128.772 128.772 128.206 0.566 RESID 112 (C): HA 5.081 5.081 5.310 -0.229 RESID 112 (C): C 178.268 178.268 174.621 3.647 RESID 112 (C): CA 57.242 57.242 57.957 -0.715 RESID 112 (C): CB 43.955 43.955 28.361 15.594 RESID 112 (C): H 8.517 8.517 8.367 0.150 RESID 113 (S): N 120.988 120.988 120.390 0.598 RESID 113 (S): HA 4.996 4.996 4.839 0.157 RESID 113 (S): C 182.750 182.750 172.451 10.299 RESID 113 (S): CA 57.517 57.517 57.430 0.087 RESID 113 (S): CB 65.528 65.528 66.315 -0.787 RESID 113 (S): H 9.361 9.361 9.591 -0.230 RESID 114 (K): N 123.657 123.657 126.394 -2.737 RESID 114 (K): HA 4.604 4.604 4.231 0.373 RESID 114 (K): C 176.524 176.524 175.854 0.670 RESID 114 (K): CA 54.862 54.862 54.956 -0.094 RESID 114 (K): CB 34.383 34.383 32.770 1.613 RESID 114 (K): H 8.899 8.899 8.335 0.564 RESID 115 (S): N 119.515 119.515 123.504 -3.989 RESID 115 (S): HA 4.589 4.589 4.505 0.084 RESID 115 (S): C 178.064 178.064 174.971 3.093 RESID 115 (S): CA 56.468 56.468 57.276 -0.808 RESID 115 (S): CB 63.236 63.236 62.766 0.470 RESID 115 (S): H 8.560 8.560 8.937 -0.377 RESID 116 (G): N 118.606 118.606 117.523 1.083 RESID 116 (G): C 178.577 178.577 174.853 3.724 RESID 116 (G): CA 46.947 46.947 46.640 0.307 RESID 116 (G): H 9.067 9.067 8.181 0.886 RESID 117 (S): N 121.443 121.443 118.626 2.817 RESID 117 (S): HA 4.310 4.310 4.630 -0.320 RESID 117 (S): C 180.107 180.107 173.270 6.837 RESID 117 (S): CA 58.416 58.416 57.912 0.504 RESID 117 (S): CB 63.758 63.758 64.491 -0.733 RESID 117 (S): H 8.908 8.908 8.358 0.550 RESID 118 (L): N 123.028 123.028 123.508 -0.480 RESID 118 (L): HA 4.586 4.586 4.727 -0.141 RESID 118 (L): C 177.894 177.894 173.994 3.900 RESID 118 (L): CA 54.117 54.117 54.264 -0.147 RESID 118 (L): CB 44.230 44.230 44.813 -0.583 RESID 118 (L): H 7.763 7.763 7.580 0.183 RESID 119 (W): N 120.523 120.523 125.317 -4.794 RESID 119 (W): HA 5.218 5.218 5.230 -0.012 RESID 119 (W): C 177.735 177.735 175.903 1.832 RESID 119 (W): CA 56.441 56.441 56.544 -0.103 RESID 119 (W): CB 32.181 32.181 30.478 1.703 RESID 119 (W): H 8.102 8.102 8.587 -0.485 RESID 120 (Y): N 119.365 119.365 122.568 -3.203 RESID 120 (Y): HA 4.855 4.855 4.828 0.027 RESID 120 (Y): C 179.683 179.683 174.951 4.732 RESID 120 (Y): CA 56.427 56.427 57.736 -1.309 RESID 120 (Y): CB 40.788 40.788 40.710 0.078 RESID 120 (Y): H 9.495 9.495 9.587 -0.092 RESID 121 (I): N 111.471 111.471 118.372 -6.901 RESID 121 (I): HA 5.695 5.695 5.541 0.154 RESID 121 (I): C 177.137 177.137 175.618 1.519 RESID 121 (I): CA 58.266 58.266 58.310 -0.044 RESID 121 (I): CB 43.191 43.191 41.874 1.317 RESID 121 (I): H 8.338 8.338 8.434 -0.096 RESID 122 (T): N 116.120 116.120 119.340 -3.220 RESID 122 (T): HA 4.493 4.493 4.464 0.029 RESID 122 (T): C 180.251 180.251 172.260 7.991 RESID 122 (T): CA 61.437 61.437 62.104 -0.667 RESID 122 (T): CB 71.892 71.892 70.854 1.038 RESID 122 (T): H 7.796 7.796 8.509 -0.713 RESID 123 (V): N 128.072 128.072 127.045 1.027 RESID 123 (V): HA 4.272 4.272 4.481 -0.209 RESID 123 (V): C 178.576 178.576 174.522 4.054 RESID 123 (V): CA 62.958 62.958 61.341 1.617 RESID 123 (V): CB 32.032 32.032 32.672 -0.640 RESID 123 (V): H 9.009 9.009 8.455 0.554 RESID 124 (M): N 127.234 127.234 128.461 -1.227 RESID 124 (M): HA 5.053 5.053 4.869 0.184 RESID 124 (M): CA 50.145 50.145 51.224 -1.079 RESID 124 (M): CB 33.625 33.625 33.605 0.020 RESID 124 (M): H 8.799 8.799 8.405 0.394 RESID 125 (P): HA 4.891 4.891 4.590 0.301 RESID 125 (P): C 174.594 174.594 175.976 -1.382 RESID 125 (P): CA 61.564 61.564 62.367 -0.803 RESID 125 (P): CB 31.310 31.310 32.195 -0.885 RESID 126 (C): N 119.444 119.444 123.657 -4.213 RESID 126 (C): HA 5.131 5.131 4.757 0.374 RESID 126 (C): C 177.425 177.425 174.846 2.579 RESID 126 (C): CA 53.556 53.556 57.719 -4.163 RESID 126 (C): CB 38.277 38.277 28.653 9.624 RESID 126 (C): H 8.355 8.355 8.702 -0.347 RESID 127 (S): N 117.888 117.888 115.896 1.992 RESID 127 (S): HA 4.382 4.382 4.446 -0.064 RESID 127 (S): C 178.499 178.499 174.620 3.879 RESID 127 (S): CA 59.179 59.179 58.490 0.689 RESID 127 (S): CB 63.503 63.503 63.989 -0.486 RESID 127 (S): H 8.255 8.255 8.579 -0.324 RESID 128 (I): N 125.176 125.176 125.816 -0.640 RESID 128 (I): HA 3.988 3.988 3.776 0.212 RESID 128 (I): C 176.825 176.825 177.618 -0.793 RESID 128 (I): CA 63.307 63.307 63.227 0.080 RESID 128 (I): CB 37.625 37.625 38.016 -0.390 RESID 128 (I): H 8.727 8.727 8.469 0.258 RESID 129 (G): N 114.581 114.581 114.437 0.144 RESID 129 (G): C 178.928 178.928 174.377 4.551 RESID 129 (G): CA 44.884 44.884 45.193 -0.309 RESID 129 (G): H 8.888 8.888 8.341 0.547 RESID 130 (T): N 110.279 110.279 113.666 -3.387 RESID 130 (T): HA 5.294 5.294 5.335 -0.041 RESID 130 (T): C 180.377 180.377 173.184 7.193 RESID 130 (T): CA 60.262 60.262 60.241 0.021 RESID 130 (T): CB 72.701 72.701 71.972 0.729 RESID 130 (T): H 8.132 8.132 7.656 0.476 RESID 131 (K): N 117.394 117.394 119.272 -1.878 RESID 131 (K): HA 4.829 4.829 5.244 -0.415 RESID 131 (K): C 179.939 179.939 174.734 5.205 RESID 131 (K): CA 54.053 54.053 54.350 -0.297 RESID 131 (K): CB 35.945 35.945 36.137 -0.192 RESID 131 (K): H 9.579 9.579 9.129 0.450 RESID 132 (F): N 123.518 123.518 123.885 -0.367 RESID 132 (F): HA 4.393 4.393 4.856 -0.463 RESID 132 (F): C 178.908 178.908 175.028 3.880 RESID 132 (F): CA 59.926 59.926 58.481 1.445 RESID 132 (F): CB 39.295 39.295 40.729 -1.434 RESID 132 (F): H 9.347 9.347 8.863 0.484 RESID 133 (D): N 130.494 130.494 127.665 2.829 RESID 133 (D): HA 4.976 4.976 4.978 -0.002 RESID 133 (D): CA 49.851 49.851 50.898 -1.046 RESID 133 (D): CB 43.416 43.416 43.250 0.166 RESID 133 (D): H 8.091 8.091 8.341 -0.250 RESID 134 (P): HA 4.077 4.077 4.473 -0.396 RESID 134 (P): C 176.646 176.646 177.194 -0.548 RESID 134 (P): CA 63.636 63.636 65.033 -1.397 RESID 134 (P): CB 32.800 32.800 32.404 0.396 RESID 135 (I): N 118.026 118.026 116.200 1.826 RESID 135 (I): HA 3.900 3.900 3.990 -0.090 RESID 135 (I): C 175.842 175.842 177.244 -1.402 RESID 135 (I): CA 63.390 63.390 62.769 0.621 RESID 135 (I): CB 35.916 35.916 38.350 -2.434 RESID 135 (I): H 7.844 7.844 7.605 0.239 RESID 136 (S): N 113.845 113.845 114.014 -0.169 RESID 136 (S): HA 4.144 4.144 4.254 -0.110 RESID 136 (S): C 178.752 178.752 174.251 4.501 RESID 136 (S): CA 59.461 59.461 60.071 -0.610 RESID 136 (S): CB 63.840 63.840 63.776 0.064 RESID 136 (S): H 7.779 7.779 8.997 -1.218 RESID 137 (R): N 116.720 116.720 117.495 -0.775 RESID 137 (R): HA 3.231 3.231 3.687 -0.456 RESID 137 (R): C 180.002 180.002 173.977 6.025 RESID 137 (R): CA 57.110 57.110 56.246 0.864 RESID 137 (R): CB 26.203 26.203 27.482 -1.279 RESID 137 (R): H 7.935 7.935 7.736 0.199 RESID 138 (N): N 113.845 113.845 113.015 0.830 RESID 138 (N): HA 4.701 4.701 4.475 0.226 RESID 138 (N): C 179.580 179.580 172.380 7.200 RESID 138 (N): CA 50.812 50.812 51.640 -0.828 RESID 138 (N): CB 41.745 41.745 41.132 0.613 RESID 138 (N): H 6.857 6.857 6.940 -0.083 RESID 139 (C): N 120.168 120.168 119.716 0.452 RESID 139 (C): HA 5.220 5.220 5.273 -0.053 RESID 139 (C): C 178.616 178.616 175.424 3.192 RESID 139 (C): CA 56.188 56.188 58.039 -1.851 RESID 139 (C): CB 40.808 40.808 27.311 13.497 RESID 139 (C): H 8.519 8.519 8.487 0.032 RESID 140 (V): N 119.928 119.928 120.461 -0.533 RESID 140 (V): HA 4.667 4.667 4.594 0.073 RESID 140 (V): C 178.299 178.299 174.887 3.412 RESID 140 (V): CA 59.138 59.138 59.618 -0.480 RESID 140 (V): CB 35.402 35.402 34.119 1.283 RESID 140 (V): H 9.531 9.531 9.239 0.292 RESID 141 (L): N 121.749 121.749 123.825 -2.076 RESID 141 (L): HA 4.009 4.009 4.237 -0.228 RESID 141 (L): C 176.847 176.847 176.156 0.691 RESID 141 (L): CA 56.842 56.842 55.462 1.381 RESID 141 (L): CB 42.202 42.202 41.073 1.129 RESID 141 (L): H 8.363 8.363 8.601 -0.238 RESID 142 (D): N 123.416 123.416 128.955 -5.539 RESID 142 (D): HA 4.627 4.627 4.633 -0.006 RESID 142 (D): C 179.175 179.175 174.880 4.295 RESID 142 (D): CA 53.044 53.044 54.367 -1.323 RESID 142 (D): CB 40.741 40.741 40.640 0.101 RESID 142 (D): H 8.271 8.271 8.591 -0.320 N HA C CA CB H RESID 77 (L): 2.147 0.010 -1.867 1.293 -0.437 0.939 RESID 78 (G): -3.800 ----- 5.038 0.269 ----- 0.379 RESID 79 (S): 0.055 0.532 5.911 -1.431 0.821 0.101 RESID 80 (D): 2.476 -0.215 3.525 0.139 -1.026 0.657 RESID 81 (L): -0.820 -0.294 3.344 0.827 -2.255 -0.179 RESID 82 (I): -5.964 -0.082 1.842 -1.229 2.019 -0.465 RESID 83 (V): -1.171 -0.127 5.694 0.156 -0.133 -0.281 RESID 84 (H): 2.996 -0.035 3.622 -0.498 -0.564 0.461 RESID 85 (E): -0.306 0.088 -0.087 0.241 0.668 -0.376 RESID 86 (G): 5.989 ----- 3.304 1.187 ----- 0.380 RESID 87 (G): 2.849 ----- 4.886 -0.108 ----- 0.354 RESID 88 (K): -0.896 0.041 2.735 0.468 1.184 0.007 RESID 89 (T): 0.342 -0.459 6.406 0.750 1.203 -0.052 RESID 90 (Y): -2.097 0.015 4.106 -0.571 0.134 0.278 RESID 91 (H): -0.095 0.065 3.831 -0.613 -2.074 0.268 RESID 92 (V): -4.396 0.103 5.859 -1.491 1.207 -0.407 RESID 93 (V): -5.494 -0.363 3.329 -0.291 0.132 -0.345 RESID 94 (C): -2.727 -0.219 ----- -4.792 15.095 -0.792 RESID 95 (H): ----- 0.171 5.938 -1.600 0.617 ----- RESID 96 (E): -0.143 0.074 3.375 0.246 0.571 -0.239 RESID 97 (E): 1.254 -0.037 0.590 1.126 0.409 0.499 RESID 98 (G): -0.674 ----- ----- -0.056 ----- 0.123 RESID 99 (P): ----- 0.197 0.701 -0.017 0.819 ----- RESID 100 (I): 1.541 -0.209 ----- 1.990 1.003 0.717 RESID 101 (P): ----- -0.500 1.175 0.044 -1.218 ----- RESID 102 (H): 3.358 -0.126 ----- -1.572 -0.203 -0.011 RESID 103 (P): ----- 0.076 ----- -0.821 0.321 ----- RESID 104 (G): 0.325 ----- 6.433 0.535 ----- 2.665 RESID 105 (N): 1.500 -0.100 2.746 1.540 -0.608 -0.938 RESID 106 (V): 5.733 0.757 2.015 -1.209 0.071 0.373 RESID 107 (H): -0.530 -0.355 5.230 0.377 -1.308 0.917 RESID 108 (K): 2.224 0.247 6.918 -0.685 2.368 -0.176 RESID 109 (Y): -2.986 -0.350 8.771 0.531 -3.178 -0.224 RESID 110 (I): 1.718 0.063 4.073 -0.163 -0.696 -0.328 RESID 111 (I): -2.332 -0.116 1.168 0.409 1.058 0.270 RESID 112 (C): 0.566 -0.229 3.647 -0.715 15.594 0.150 RESID 113 (S): 0.598 0.157 10.299 0.087 -0.787 -0.230 RESID 114 (K): -2.737 0.373 0.670 -0.094 1.613 0.564 RESID 115 (S): -3.989 0.084 3.093 -0.808 0.470 -0.377 RESID 116 (G): 1.083 ----- 3.724 0.307 ----- 0.886 RESID 117 (S): 2.817 -0.320 6.837 0.504 -0.733 0.550 RESID 118 (L): -0.480 -0.141 3.900 -0.147 -0.583 0.183 RESID 119 (W): -4.794 -0.012 1.832 -0.103 1.703 -0.485 RESID 120 (Y): -3.203 0.027 4.732 -1.309 0.078 -0.092 RESID 121 (I): -6.901 0.154 1.519 -0.044 1.317 -0.096 RESID 122 (T): -3.220 0.029 7.991 -0.667 1.038 -0.713 RESID 123 (V): 1.027 -0.209 4.054 1.617 -0.640 0.554 RESID 124 (M): -1.227 0.184 ----- -1.079 0.020 0.394 RESID 125 (P): ----- 0.301 -1.382 -0.803 -0.885 ----- RESID 126 (C): -4.213 0.374 2.579 -4.163 9.624 -0.347 RESID 127 (S): 1.992 -0.064 3.879 0.689 -0.486 -0.324 RESID 128 (I): -0.640 0.212 -0.793 0.080 -0.390 0.258 RESID 129 (G): 0.144 ----- 4.551 -0.309 ----- 0.547 RESID 130 (T): -3.387 -0.041 7.193 0.021 0.729 0.476 RESID 131 (K): -1.878 -0.415 5.205 -0.297 -0.192 0.450 RESID 132 (F): -0.367 -0.463 3.880 1.445 -1.434 0.484 RESID 133 (D): 2.829 -0.002 ----- -1.046 0.166 -0.250 RESID 134 (P): ----- -0.396 -0.548 -1.397 0.396 ----- RESID 135 (I): 1.826 -0.090 -1.402 0.621 -2.434 0.239 RESID 136 (S): -0.169 -0.110 4.501 -0.610 0.064 -1.218 RESID 137 (R): -0.775 -0.456 6.025 0.864 -1.279 0.199 RESID 138 (N): 0.830 0.226 7.200 -0.828 0.613 -0.083 RESID 139 (C): 0.452 -0.053 3.192 -1.851 13.497 0.032 RESID 140 (V): -0.533 0.073 3.412 -0.480 1.283 0.292 RESID 141 (L): -2.076 -0.228 0.691 1.381 1.129 -0.238 RESID 142 (D): -5.539 -0.006 4.295 -1.323 0.101 -0.320 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 60 Average Difference: 0.531 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 74 Average Difference: -0.047 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 4.420 ppm Count: 60 Average Difference: -3.592 +/- 2.598 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 67 Average Difference: 0.240 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 3.686 ppm Count: 60 Average Difference: -0.926 +/- 3.598 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 60 Average Difference: -0.101 +/- 0.567 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 76 (P): HA 4.521 4.521 4.409 0.112 RESID 76 (P): C 176.427 176.427 176.342 0.085 RESID 76 (P): CA 63.057 63.057 63.391 -0.334 RESID 76 (P): CB 32.361 32.361 32.230 0.131 RESID 77 (L): N 122.647 122.647 118.750 3.897 RESID 77 (L): HA 4.429 4.429 4.544 -0.115 RESID 77 (L): C 175.532 175.532 176.671 -1.139 RESID 77 (L): CA 55.650 55.650 53.868 1.782 RESID 77 (L): CB 42.341 42.341 44.226 -1.885 RESID 77 (L): H 8.571 8.571 7.501 1.070 RESID 78 (G): N 110.072 110.072 107.938 2.134 RESID 78 (G): C 179.395 179.395 175.743 3.652 RESID 78 (G): CA 45.270 45.270 45.626 -0.356 RESID 78 (G): H 8.483 8.483 8.570 -0.087 RESID 79 (S): N 115.122 115.122 116.401 -1.279 RESID 79 (S): HA 4.549 4.549 4.195 0.354 RESID 79 (S): C 179.859 179.859 173.565 6.294 RESID 79 (S): CA 58.151 58.151 60.163 -2.012 RESID 79 (S): CB 64.330 64.330 63.139 1.192 RESID 79 (S): H 8.151 8.151 8.118 0.033 RESID 80 (D): N 122.779 122.779 116.432 6.347 RESID 80 (D): HA 4.753 4.753 5.133 -0.380 RESID 80 (D): C 178.137 178.137 174.741 3.396 RESID 80 (D): CA 54.028 54.028 52.901 1.127 RESID 80 (D): CB 41.202 41.202 43.257 -2.055 RESID 80 (D): H 8.294 8.294 7.665 0.629 RESID 81 (L): N 125.106 125.106 123.748 1.358 RESID 81 (L): HA 4.483 4.483 4.733 -0.250 RESID 81 (L): C 178.326 178.326 175.225 3.101 RESID 81 (L): CA 54.110 54.110 53.139 0.971 RESID 81 (L): CB 42.090 42.090 44.472 -2.382 RESID 81 (L): H 8.532 8.532 8.427 0.105 RESID 82 (I): N 120.036 120.036 124.636 -4.600 RESID 82 (I): HA 4.820 4.820 4.762 0.058 RESID 82 (I): C 177.782 177.782 175.933 1.849 RESID 82 (I): CA 59.174 59.174 60.332 -1.158 RESID 82 (I): CB 40.919 40.919 39.119 1.800 RESID 82 (I): H 7.848 7.848 8.298 -0.450 RESID 83 (V): N 119.733 119.733 120.729 -0.996 RESID 83 (V): HA 4.430 4.430 4.676 -0.246 RESID 83 (V): C 179.809 179.809 174.196 5.613 RESID 83 (V): CA 59.453 59.453 59.335 0.118 RESID 83 (V): CB 35.153 35.153 36.027 -0.874 RESID 83 (V): H 8.511 8.511 8.769 -0.258 RESID 84 (H): N 122.907 122.907 122.752 0.155 RESID 84 (H): HA 5.560 5.560 5.528 0.032 RESID 84 (H): C 178.593 178.593 174.889 3.704 RESID 84 (H): CA 54.577 54.577 55.109 -0.532 RESID 84 (H): CB 30.967 30.967 30.433 0.534 RESID 84 (H): H 8.908 8.908 8.724 0.184 RESID 85 (E): N 124.766 124.766 124.932 -0.166 RESID 85 (E): HA 4.766 4.766 4.566 0.200 RESID 85 (E): C 176.641 176.641 177.197 -0.556 RESID 85 (E): CA 56.372 56.372 54.940 1.432 RESID 85 (E): CB 32.921 32.921 30.070 2.851 RESID 85 (E): H 8.979 8.979 9.074 -0.095 RESID 86 (G): N 119.987 119.987 115.033 4.954 RESID 86 (G): C 178.249 178.249 174.715 3.534 RESID 86 (G): CA 47.276 47.276 45.538 1.738 RESID 86 (G): H 9.540 9.540 9.115 0.425 RESID 87 (G): N 108.242 108.242 105.122 3.120 RESID 87 (G): C 179.578 179.578 174.907 4.671 RESID 87 (G): CA 44.941 44.941 45.060 -0.119 RESID 87 (G): H 8.920 8.920 8.644 0.276 RESID 88 (K): N 121.010 121.010 122.758 -1.748 RESID 88 (K): HA 4.618 4.618 4.537 0.081 RESID 88 (K): C 178.241 178.241 175.684 2.557 RESID 88 (K): CA 54.917 54.917 54.534 0.383 RESID 88 (K): CB 35.152 35.152 33.454 1.698 RESID 88 (K): H 7.858 7.858 7.719 0.139 RESID 89 (T): N 117.172 117.172 116.371 0.801 RESID 89 (T): HA 4.691 4.691 5.056 -0.365 RESID 89 (T): C 180.192 180.192 174.091 6.101 RESID 89 (T): CA 61.646 61.646 61.077 0.569 RESID 89 (T): CB 70.339 70.339 69.385 0.954 RESID 89 (T): H 8.230 8.230 8.177 0.053 RESID 90 (Y): N 123.521 123.521 124.914 -1.393 RESID 90 (Y): HA 4.679 4.679 4.711 -0.032 RESID 90 (Y): C 179.282 179.282 174.607 4.675 RESID 90 (Y): CA 56.407 56.407 56.266 0.141 RESID 90 (Y): CB 40.972 40.972 42.921 -1.949 RESID 90 (Y): H 8.927 8.927 9.130 -0.203 RESID 91 (H): N 120.999 120.999 121.581 -0.582 RESID 91 (H): HA 5.086 5.086 5.044 0.042 RESID 91 (H): C 178.719 178.719 174.860 3.859 RESID 91 (H): CA 54.983 54.983 55.567 -0.584 RESID 91 (H): CB 29.492 29.492 31.857 -2.365 RESID 91 (H): H 8.987 8.987 8.640 0.347 RESID 92 (V): N 120.849 120.849 124.931 -4.082 RESID 92 (V): HA 4.400 4.400 4.221 0.179 RESID 92 (V): C 180.110 180.110 174.172 5.938 RESID 92 (V): CA 60.160 60.160 60.760 -0.600 RESID 92 (V): CB 34.543 34.543 32.440 2.103 RESID 92 (V): H 8.677 8.677 9.023 -0.346 RESID 93 (V): N 121.626 121.626 126.436 -4.810 RESID 93 (V): HA 4.181 4.181 4.376 -0.195 RESID 93 (V): C 178.555 178.555 175.515 3.040 RESID 93 (V): CA 60.547 60.547 60.912 -0.365 RESID 93 (V): CB 34.275 34.275 34.301 -0.026 RESID 93 (V): H 7.997 7.997 8.261 -0.264 RESID 94 (C): N 123.035 123.035 126.716 -3.681 RESID 94 (C): HA 4.393 4.393 4.503 -0.110 RESID 94 (C): CA 53.491 53.491 58.197 -4.705 RESID 94 (C): CB 41.492 41.492 26.390 15.102 RESID 94 (C): H 7.890 7.890 8.569 -0.679 RESID 95 (H): HA 4.433 4.433 4.598 -0.165 RESID 95 (H): C 179.991 179.991 175.251 4.740 RESID 95 (H): CA 55.411 55.411 57.681 -2.271 RESID 95 (H): CB 31.275 31.275 30.853 0.422 RESID 96 (E): N 117.019 117.019 118.129 -1.110 RESID 96 (E): HA 4.841 4.841 4.845 -0.004 RESID 96 (E): C 178.360 178.360 174.857 3.503 RESID 96 (E): CA 54.440 54.440 55.469 -1.029 RESID 96 (E): CB 32.505 32.505 32.953 -0.448 RESID 96 (E): H 7.623 7.623 8.093 -0.470 RESID 97 (E): N 121.779 121.779 119.863 1.916 RESID 97 (E): HA 4.443 4.443 4.520 -0.077 RESID 97 (E): C 176.658 176.658 176.413 0.245 RESID 97 (E): CA 57.932 57.932 56.719 1.213 RESID 97 (E): CB 30.651 30.651 30.087 0.564 RESID 97 (E): H 9.280 9.280 8.820 0.460 RESID 98 (G): N 109.900 109.900 110.796 -0.896 RESID 98 (G): CA 44.276 44.276 44.268 0.008 RESID 98 (G): H 8.745 8.745 8.545 0.200 RESID 99 (P): HA 5.669 5.669 5.473 0.196 RESID 99 (P): C 176.795 176.795 176.091 0.704 RESID 99 (P): CA 62.571 62.571 62.629 -0.058 RESID 99 (P): CB 33.687 33.687 32.715 0.972 RESID 100 (I): N 118.686 118.686 117.338 1.348 RESID 100 (I): HA 4.907 4.907 5.126 -0.219 RESID 100 (I): CA 59.206 59.206 57.276 1.931 RESID 100 (I): CB 40.104 40.104 39.268 0.836 RESID 100 (I): H 9.748 9.748 9.027 0.721 RESID 101 (P): HA 4.131 4.131 4.480 -0.349 RESID 101 (P): C 177.525 177.525 176.398 1.127 RESID 101 (P): CA 63.083 63.083 63.023 0.060 RESID 101 (P): CB 31.670 31.670 33.018 -1.348 RESID 102 (H): N 123.222 123.222 119.626 3.596 RESID 102 (H): HA 4.588 4.588 4.672 -0.084 RESID 102 (H): CA 52.564 52.564 54.270 -1.706 RESID 102 (H): CB 31.870 31.870 32.306 -0.435 RESID 102 (H): H 8.717 8.717 8.467 0.250 RESID 103 (P): HA 4.281 4.281 4.263 0.018 RESID 103 (P): CA 63.475 63.475 64.553 -1.079 RESID 103 (P): CB 31.986 31.986 31.900 0.086 RESID 104 (G): N 106.530 106.530 106.628 -0.098 RESID 104 (G): C 180.058 180.058 174.129 5.929 RESID 104 (G): CA 44.711 44.711 45.090 -0.379 RESID 104 (G): H 9.682 9.682 8.160 1.522 RESID 105 (N): N 118.099 118.099 119.341 -1.242 RESID 105 (N): HA 4.676 4.676 4.775 -0.099 RESID 105 (N): C 178.082 178.082 175.433 2.649 RESID 105 (N): CA 53.234 53.234 51.254 1.980 RESID 105 (N): CB 39.173 39.173 39.269 -0.096 RESID 105 (N): H 6.870 6.870 7.647 -0.777 RESID 106 (V): N 123.752 123.752 125.579 -1.827 RESID 106 (V): HA 4.579 4.579 3.808 0.771 RESID 106 (V): C 178.463 178.463 176.465 1.998 RESID 106 (V): CA 63.313 63.313 64.160 -0.847 RESID 106 (V): CB 31.612 31.612 31.803 -0.191 RESID 106 (V): H 8.774 8.774 8.877 -0.103 RESID 107 (H): N 116.712 116.712 116.794 -0.082 RESID 107 (H): HA 4.590 4.590 4.768 -0.178 RESID 107 (H): C 180.421 180.421 175.794 4.627 RESID 107 (H): CA 56.649 56.649 57.318 -0.669 RESID 107 (H): CB 27.754 27.754 29.438 -1.684 RESID 107 (H): H 9.171 9.171 8.225 0.946 RESID 108 (K): N 119.379 119.379 117.040 2.339 RESID 108 (K): HA 5.118 5.118 4.870 0.248 RESID 108 (K): C 181.487 181.487 174.455 7.032 RESID 108 (K): CA 54.558 54.558 55.228 -0.670 RESID 108 (K): CB 39.349 39.349 36.786 2.563 RESID 108 (K): H 7.627 7.627 7.724 -0.097 RESID 109 (Y): N 114.203 114.203 116.976 -2.773 RESID 109 (Y): HA 4.577 4.577 4.824 -0.247 RESID 109 (Y): C 181.588 181.588 172.859 8.729 RESID 109 (Y): CA 56.367 56.367 55.834 0.533 RESID 109 (Y): CB 37.795 37.795 40.851 -3.056 RESID 109 (Y): H 9.006 9.006 9.112 -0.106 RESID 110 (I): N 119.840 119.840 117.838 2.002 RESID 110 (I): HA 4.685 4.685 4.579 0.106 RESID 110 (I): C 178.917 178.917 174.839 4.078 RESID 110 (I): CA 59.240 59.240 59.449 -0.209 RESID 110 (I): CB 41.230 41.230 41.742 -0.512 RESID 110 (I): H 8.764 8.764 9.015 -0.251 RESID 111 (I): N 124.346 124.346 126.518 -2.172 RESID 111 (I): HA 4.332 4.332 4.467 -0.135 RESID 111 (I): C 175.896 175.896 174.840 1.056 RESID 111 (I): CA 60.701 60.701 60.232 0.469 RESID 111 (I): CB 39.513 39.513 38.336 1.177 RESID 111 (I): H 9.032 9.032 8.727 0.305 RESID 112 (C): N 128.772 128.772 128.824 -0.052 RESID 112 (C): HA 5.081 5.081 4.949 0.132 RESID 112 (C): C 178.268 178.268 174.669 3.599 RESID 112 (C): CA 57.242 57.242 58.488 -1.246 RESID 112 (C): CB 43.955 43.955 27.428 16.527 RESID 112 (C): H 8.517 8.517 8.380 0.137 RESID 113 (S): N 120.988 120.988 120.963 0.025 RESID 113 (S): HA 4.996 4.996 4.926 0.070 RESID 113 (S): C 182.750 182.750 172.673 10.077 RESID 113 (S): CA 57.517 57.517 57.496 0.021 RESID 113 (S): CB 65.528 65.528 66.036 -0.508 RESID 113 (S): H 9.361 9.361 9.393 -0.032 RESID 114 (K): N 123.657 123.657 126.837 -3.180 RESID 114 (K): HA 4.604 4.604 4.611 -0.007 RESID 114 (K): C 176.524 176.524 176.358 0.166 RESID 114 (K): CA 54.862 54.862 55.084 -0.222 RESID 114 (K): CB 34.383 34.383 33.666 0.716 RESID 114 (K): H 8.899 8.899 8.800 0.099 RESID 115 (S): N 119.515 119.515 124.462 -4.947 RESID 115 (S): HA 4.589 4.589 4.556 0.033 RESID 115 (S): C 178.064 178.064 175.226 2.838 RESID 115 (S): CA 56.468 56.468 57.615 -1.147 RESID 115 (S): CB 63.236 63.236 62.619 0.617 RESID 115 (S): H 8.560 8.560 9.088 -0.528 RESID 116 (G): N 118.606 118.606 117.502 1.104 RESID 116 (G): C 178.577 178.577 174.334 4.243 RESID 116 (G): CA 46.947 46.947 46.553 0.394 RESID 116 (G): H 9.067 9.067 8.251 0.816 RESID 117 (S): N 121.443 121.443 118.591 2.852 RESID 117 (S): HA 4.310 4.310 4.429 -0.119 RESID 117 (S): C 180.107 180.107 173.621 6.486 RESID 117 (S): CA 58.416 58.416 57.856 0.560 RESID 117 (S): CB 63.758 63.758 64.806 -1.048 RESID 117 (S): H 8.908 8.908 8.296 0.612 RESID 118 (L): N 123.028 123.028 123.566 -0.538 RESID 118 (L): HA 4.586 4.586 4.639 -0.053 RESID 118 (L): C 177.894 177.894 174.008 3.886 RESID 118 (L): CA 54.117 54.117 54.432 -0.315 RESID 118 (L): CB 44.230 44.230 44.842 -0.612 RESID 118 (L): H 7.763 7.763 7.455 0.308 RESID 119 (W): N 120.523 120.523 125.027 -4.504 RESID 119 (W): HA 5.218 5.218 5.191 0.027 RESID 119 (W): C 177.735 177.735 176.064 1.671 RESID 119 (W): CA 56.441 56.441 56.580 -0.138 RESID 119 (W): CB 32.181 32.181 30.359 1.822 RESID 119 (W): H 8.102 8.102 8.324 -0.222 RESID 120 (Y): N 119.365 119.365 123.232 -3.867 RESID 120 (Y): HA 4.855 4.855 4.866 -0.011 RESID 120 (Y): C 179.683 179.683 175.038 4.645 RESID 120 (Y): CA 56.427 56.427 57.489 -1.062 RESID 120 (Y): CB 40.788 40.788 40.742 0.046 RESID 120 (Y): H 9.495 9.495 9.561 -0.066 RESID 121 (I): N 111.471 111.471 119.911 -8.440 RESID 121 (I): HA 5.695 5.695 5.623 0.072 RESID 121 (I): C 177.137 177.137 175.114 2.023 RESID 121 (I): CA 58.266 58.266 58.889 -0.623 RESID 121 (I): CB 43.191 43.191 41.750 1.441 RESID 121 (I): H 8.338 8.338 8.431 -0.093 RESID 122 (T): N 116.120 116.120 121.925 -5.805 RESID 122 (T): HA 4.493 4.493 4.632 -0.139 RESID 122 (T): C 180.251 180.251 172.738 7.513 RESID 122 (T): CA 61.437 61.437 61.870 -0.433 RESID 122 (T): CB 71.892 71.892 71.645 0.247 RESID 122 (T): H 7.796 7.796 8.311 -0.515 RESID 123 (V): N 128.072 128.072 128.034 0.038 RESID 123 (V): HA 4.272 4.272 4.462 -0.190 RESID 123 (V): C 178.576 178.576 174.917 3.659 RESID 123 (V): CA 62.958 62.958 61.366 1.592 RESID 123 (V): CB 32.032 32.032 32.717 -0.685 RESID 123 (V): H 9.009 9.009 8.556 0.453 RESID 124 (M): N 127.234 127.234 128.738 -1.504 RESID 124 (M): HA 5.053 5.053 4.891 0.162 RESID 124 (M): CA 50.145 50.145 51.345 -1.200 RESID 124 (M): CB 33.625 33.625 34.093 -0.468 RESID 124 (M): H 8.799 8.799 8.315 0.484 RESID 125 (P): HA 4.891 4.891 4.730 0.161 RESID 125 (P): C 174.594 174.594 176.169 -1.575 RESID 125 (P): CA 61.564 61.564 61.942 -0.378 RESID 125 (P): CB 31.310 31.310 32.655 -1.345 RESID 126 (C): N 119.444 119.444 120.510 -1.066 RESID 126 (C): HA 5.131 5.131 4.653 0.478 RESID 126 (C): C 177.425 177.425 175.498 1.927 RESID 126 (C): CA 53.556 53.556 58.892 -5.335 RESID 126 (C): CB 38.277 38.277 28.131 10.146 RESID 126 (C): H 8.355 8.355 8.672 -0.317 RESID 127 (S): N 117.888 117.888 116.358 1.530 RESID 127 (S): HA 4.382 4.382 4.322 0.060 RESID 127 (S): C 178.499 178.499 174.389 4.110 RESID 127 (S): CA 59.179 59.179 57.502 1.677 RESID 127 (S): CB 63.503 63.503 63.398 0.105 RESID 127 (S): H 8.255 8.255 8.565 -0.310 RESID 128 (I): N 125.176 125.176 124.264 0.912 RESID 128 (I): HA 3.988 3.988 3.819 0.169 RESID 128 (I): C 176.825 176.825 177.362 -0.537 RESID 128 (I): CA 63.307 63.307 62.968 0.339 RESID 128 (I): CB 37.625 37.625 37.153 0.472 RESID 128 (I): H 8.727 8.727 8.469 0.258 RESID 129 (G): N 114.581 114.581 115.297 -0.716 RESID 129 (G): C 178.928 178.928 174.164 4.764 RESID 129 (G): CA 44.884 44.884 44.912 -0.028 RESID 129 (G): H 8.888 8.888 8.397 0.491 RESID 130 (T): N 110.279 110.279 112.368 -2.089 RESID 130 (T): HA 5.294 5.294 5.247 0.047 RESID 130 (T): C 180.377 180.377 172.854 7.523 RESID 130 (T): CA 60.262 60.262 60.347 -0.085 RESID 130 (T): CB 72.701 72.701 72.330 0.371 RESID 130 (T): H 8.132 8.132 7.853 0.279 RESID 131 (K): N 117.394 117.394 118.439 -1.045 RESID 131 (K): HA 4.829 4.829 5.194 -0.365 RESID 131 (K): C 179.939 179.939 174.644 5.295 RESID 131 (K): CA 54.053 54.053 54.330 -0.276 RESID 131 (K): CB 35.945 35.945 36.067 -0.122 RESID 131 (K): H 9.579 9.579 9.087 0.492 RESID 132 (F): N 123.518 123.518 123.813 -0.295 RESID 132 (F): HA 4.393 4.393 4.920 -0.527 RESID 132 (F): C 178.908 178.908 174.954 3.954 RESID 132 (F): CA 59.926 59.926 58.600 1.326 RESID 132 (F): CB 39.295 39.295 40.840 -1.545 RESID 132 (F): H 9.347 9.347 8.806 0.541 RESID 133 (D): N 130.494 130.494 127.285 3.209 RESID 133 (D): HA 4.976 4.976 5.003 -0.027 RESID 133 (D): CA 49.851 49.851 50.655 -0.804 RESID 133 (D): CB 43.416 43.416 43.629 -0.213 RESID 133 (D): H 8.091 8.091 8.273 -0.182 RESID 134 (P): HA 4.077 4.077 4.549 -0.472 RESID 134 (P): C 176.646 176.646 177.238 -0.592 RESID 134 (P): CA 63.636 63.636 64.914 -1.278 RESID 134 (P): CB 32.800 32.800 32.405 0.395 RESID 135 (I): N 118.026 118.026 116.390 1.636 RESID 135 (I): HA 3.900 3.900 4.047 -0.147 RESID 135 (I): C 175.842 175.842 177.586 -1.744 RESID 135 (I): CA 63.390 63.390 62.170 1.220 RESID 135 (I): CB 35.916 35.916 37.475 -1.559 RESID 135 (I): H 7.844 7.844 7.648 0.196 RESID 136 (S): N 113.845 113.845 113.799 0.046 RESID 136 (S): HA 4.144 4.144 4.276 -0.132 RESID 136 (S): C 178.752 178.752 174.367 4.385 RESID 136 (S): CA 59.461 59.461 59.224 0.237 RESID 136 (S): CB 63.840 63.840 64.412 -0.572 RESID 136 (S): H 7.779 7.779 8.814 -1.035 RESID 137 (R): N 116.720 116.720 117.703 -0.983 RESID 137 (R): HA 3.231 3.231 3.855 -0.624 RESID 137 (R): C 180.002 180.002 174.123 5.879 RESID 137 (R): CA 57.110 57.110 56.403 0.708 RESID 137 (R): CB 26.203 26.203 27.326 -1.123 RESID 137 (R): H 7.935 7.935 7.763 0.172 RESID 138 (N): N 113.845 113.845 112.773 1.072 RESID 138 (N): HA 4.701 4.701 4.568 0.133 RESID 138 (N): C 179.580 179.580 172.428 7.152 RESID 138 (N): CA 50.812 50.812 51.785 -0.973 RESID 138 (N): CB 41.745 41.745 41.078 0.667 RESID 138 (N): H 6.857 6.857 6.863 -0.006 RESID 139 (C): N 120.168 120.168 119.087 1.081 RESID 139 (C): HA 5.220 5.220 5.210 0.010 RESID 139 (C): C 178.616 178.616 174.839 3.777 RESID 139 (C): CA 56.188 56.188 58.004 -1.816 RESID 139 (C): CB 40.808 40.808 26.663 14.145 RESID 139 (C): H 8.519 8.519 8.514 0.005 RESID 140 (V): N 119.928 119.928 120.618 -0.690 RESID 140 (V): HA 4.667 4.667 4.548 0.119 RESID 140 (V): C 178.299 178.299 174.417 3.882 RESID 140 (V): CA 59.138 59.138 59.531 -0.393 RESID 140 (V): CB 35.402 35.402 34.321 1.081 RESID 140 (V): H 9.531 9.531 9.221 0.310 RESID 141 (L): N 121.749 121.749 122.852 -1.103 RESID 141 (L): HA 4.009 4.009 4.217 -0.208 RESID 141 (L): C 176.847 176.847 175.950 0.897 RESID 141 (L): CA 56.842 56.842 55.733 1.109 RESID 141 (L): CB 42.202 42.202 41.887 0.315 RESID 141 (L): H 8.363 8.363 8.538 -0.175 RESID 142 (D): N 123.416 123.416 128.425 -5.009 RESID 142 (D): HA 4.627 4.627 4.730 -0.103 RESID 142 (D): C 179.175 179.175 174.508 4.667 RESID 142 (D): CA 53.044 53.044 53.872 -0.828 RESID 142 (D): CB 40.741 40.741 41.441 -0.699 RESID 142 (D): H 8.271 8.271 8.513 -0.242 N HA C CA CB H RESID 77 (L): 3.897 -0.115 -1.139 1.782 -1.885 1.070 RESID 78 (G): 2.134 ----- 3.652 -0.356 ----- -0.087 RESID 79 (S): -1.279 0.354 6.294 -2.012 1.192 0.033 RESID 80 (D): 6.347 -0.380 3.396 1.127 -2.055 0.629 RESID 81 (L): 1.358 -0.250 3.101 0.971 -2.382 0.105 RESID 82 (I): -4.600 0.058 1.849 -1.158 1.800 -0.450 RESID 83 (V): -0.996 -0.246 5.613 0.118 -0.874 -0.258 RESID 84 (H): 0.155 0.032 3.704 -0.532 0.534 0.184 RESID 85 (E): -0.166 0.200 -0.556 1.432 2.851 -0.095 RESID 86 (G): 4.954 ----- 3.534 1.738 ----- 0.425 RESID 87 (G): 3.120 ----- 4.671 -0.119 ----- 0.276 RESID 88 (K): -1.748 0.081 2.557 0.383 1.698 0.139 RESID 89 (T): 0.801 -0.365 6.101 0.569 0.954 0.053 RESID 90 (Y): -1.393 -0.032 4.675 0.141 -1.949 -0.203 RESID 91 (H): -0.582 0.042 3.859 -0.584 -2.365 0.347 RESID 92 (V): -4.082 0.179 5.938 -0.600 2.103 -0.346 RESID 93 (V): -4.810 -0.195 3.040 -0.365 -0.026 -0.264 RESID 94 (C): -3.681 -0.110 ----- -4.705 15.102 -0.679 RESID 95 (H): ----- -0.165 4.740 -2.271 0.422 ----- RESID 96 (E): -1.110 -0.004 3.503 -1.029 -0.448 -0.470 RESID 97 (E): 1.916 -0.077 0.245 1.213 0.564 0.460 RESID 98 (G): -0.896 ----- ----- 0.008 ----- 0.200 RESID 99 (P): ----- 0.196 0.704 -0.058 0.972 ----- RESID 100 (I): 1.348 -0.219 ----- 1.931 0.836 0.721 RESID 101 (P): ----- -0.349 1.127 0.060 -1.348 ----- RESID 102 (H): 3.596 -0.084 ----- -1.706 -0.435 0.250 RESID 103 (P): ----- 0.018 ----- -1.079 0.086 ----- RESID 104 (G): -0.098 ----- 5.929 -0.379 ----- 1.522 RESID 105 (N): -1.242 -0.099 2.649 1.980 -0.096 -0.777 RESID 106 (V): -1.827 0.771 1.998 -0.847 -0.191 -0.103 RESID 107 (H): -0.082 -0.178 4.627 -0.669 -1.684 0.946 RESID 108 (K): 2.339 0.248 7.032 -0.670 2.563 -0.097 RESID 109 (Y): -2.773 -0.247 8.729 0.533 -3.056 -0.106 RESID 110 (I): 2.002 0.106 4.078 -0.209 -0.512 -0.251 RESID 111 (I): -2.172 -0.135 1.056 0.469 1.177 0.305 RESID 112 (C): -0.052 0.132 3.599 -1.246 16.527 0.137 RESID 113 (S): 0.025 0.070 10.077 0.021 -0.508 -0.032 RESID 114 (K): -3.180 -0.007 0.166 -0.222 0.716 0.099 RESID 115 (S): -4.947 0.033 2.838 -1.147 0.617 -0.528 RESID 116 (G): 1.104 ----- 4.243 0.394 ----- 0.816 RESID 117 (S): 2.852 -0.119 6.486 0.560 -1.048 0.612 RESID 118 (L): -0.538 -0.053 3.886 -0.315 -0.612 0.308 RESID 119 (W): -4.504 0.027 1.671 -0.138 1.822 -0.222 RESID 120 (Y): -3.867 -0.011 4.645 -1.062 0.046 -0.066 RESID 121 (I): -8.440 0.072 2.023 -0.623 1.441 -0.093 RESID 122 (T): -5.805 -0.139 7.513 -0.433 0.247 -0.515 RESID 123 (V): 0.038 -0.190 3.659 1.592 -0.685 0.453 RESID 124 (M): -1.504 0.162 ----- -1.200 -0.468 0.484 RESID 125 (P): ----- 0.161 -1.575 -0.378 -1.345 ----- RESID 126 (C): -1.066 0.478 1.927 -5.335 10.146 -0.317 RESID 127 (S): 1.530 0.060 4.110 1.677 0.105 -0.310 RESID 128 (I): 0.912 0.169 -0.537 0.339 0.472 0.258 RESID 129 (G): -0.716 ----- 4.764 -0.028 ----- 0.491 RESID 130 (T): -2.089 0.047 7.523 -0.085 0.371 0.279 RESID 131 (K): -1.045 -0.365 5.295 -0.276 -0.122 0.492 RESID 132 (F): -0.295 -0.527 3.954 1.326 -1.545 0.541 RESID 133 (D): 3.209 -0.027 ----- -0.804 -0.213 -0.182 RESID 134 (P): ----- -0.472 -0.592 -1.278 0.395 ----- RESID 135 (I): 1.636 -0.147 -1.744 1.220 -1.559 0.196 RESID 136 (S): 0.046 -0.132 4.385 0.237 -0.572 -1.035 RESID 137 (R): -0.983 -0.624 5.879 0.708 -1.123 0.172 RESID 138 (N): 1.072 0.133 7.152 -0.973 0.667 -0.006 RESID 139 (C): 1.081 0.010 3.777 -1.816 14.145 0.005 RESID 140 (V): -0.690 0.119 3.882 -0.393 1.081 0.310 RESID 141 (L): -1.103 -0.208 0.897 1.109 0.315 -0.175 RESID 142 (D): -5.009 -0.103 4.667 -0.828 -0.699 -0.242 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 60 Average Difference: 0.532 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 74 Average Difference: -0.017 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 4.347 ppm Count: 60 Average Difference: -3.523 +/- 2.569 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 67 Average Difference: 0.218 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 3.859 ppm Count: 60 Average Difference: -0.872 +/- 3.791 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 60 Average Difference: -0.090 +/- 0.455 ppm