For BMRB entry 19415: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 121.820 2.595 RESID 78 (I): HA 4.042 4.042 4.119 -0.077 RESID 78 (I): C 175.260 175.260 175.122 0.138 RESID 78 (I): CA 60.727 60.727 62.251 -1.524 RESID 78 (I): CB 38.922 38.922 37.527 1.395 RESID 78 (I): H 8.025 8.025 7.778 0.247 RESID 79 (R): N 125.999 125.999 125.237 0.762 RESID 79 (R): HA 4.215 4.215 4.406 -0.191 RESID 79 (R): C 175.494 175.494 176.523 -1.029 RESID 79 (R): CA 55.856 55.856 55.534 0.322 RESID 79 (R): CB 30.774 30.774 31.099 -0.325 RESID 79 (R): H 8.249 8.249 8.007 0.242 RESID 80 (L): N 124.427 124.427 120.257 4.170 RESID 80 (L): HA 4.292 4.292 4.771 -0.479 RESID 80 (L): C 176.785 176.785 175.667 1.118 RESID 80 (L): CA 54.820 54.820 53.551 1.269 RESID 80 (L): CB 42.520 42.520 40.546 1.974 RESID 80 (L): H 8.190 8.190 7.661 0.529 RESID 81 (F): N 120.462 120.462 118.600 1.862 RESID 81 (F): HA 4.624 4.624 4.018 0.606 RESID 81 (F): C 176.212 176.212 175.367 0.845 RESID 81 (F): CA 57.570 57.570 59.337 -1.767 RESID 81 (F): CB 39.802 39.802 37.740 2.062 RESID 81 (F): H 8.244 8.244 7.642 0.602 RESID 82 (G): N 110.003 110.003 106.553 3.450 RESID 82 (G): C 173.730 173.730 172.514 1.216 RESID 82 (G): CA 45.415 45.415 44.781 0.635 RESID 82 (G): H 8.351 8.351 7.873 0.478 RESID 83 (N): N 118.840 118.840 120.771 -1.931 RESID 83 (N): HA 4.794 4.794 5.012 -0.218 RESID 83 (N): C 175.312 175.312 175.170 0.142 RESID 83 (N): CA 52.996 52.996 52.703 0.293 RESID 83 (N): CB 39.137 39.137 38.343 0.794 RESID 83 (N): H 8.325 8.325 8.478 -0.153 RESID 84 (S): N 116.555 116.555 117.526 -0.971 RESID 84 (S): CA 58.823 58.823 59.052 -0.229 RESID 84 (S): CB 63.887 63.887 65.243 -1.356 RESID 84 (S): H 8.463 8.463 8.706 -0.243 RESID 85 (G): N 109.826 109.826 109.111 0.715 RESID 85 (G): C 172.709 172.709 171.602 1.107 RESID 85 (G): CA 45.153 45.153 45.780 -0.627 RESID 85 (G): H 8.341 8.341 7.689 0.652 RESID 86 (A): N 122.100 122.100 122.420 -0.320 RESID 86 (A): HA 4.447 4.447 4.656 -0.209 RESID 86 (A): C 175.383 175.383 175.027 0.356 RESID 86 (A): CA 50.523 50.523 51.040 -0.517 RESID 86 (A): CB 20.712 20.712 22.378 -1.667 RESID 86 (A): H 7.703 7.703 8.025 -0.322 RESID 87 (C): N 121.922 121.922 118.854 3.068 RESID 87 (C): HA 4.197 4.197 5.222 -1.025 RESID 87 (C): C 178.454 178.454 176.702 1.752 RESID 87 (C): CA 58.515 58.515 55.830 2.685 RESID 87 (C): CB 31.600 31.600 28.955 2.645 RESID 87 (C): H 7.968 7.968 8.626 -0.658 RESID 88 (S): N 126.804 126.804 120.892 5.912 RESID 88 (S): HA 4.174 4.174 4.459 -0.285 RESID 88 (S): C 173.647 173.647 175.781 -2.134 RESID 88 (S): CA 62.158 62.158 60.499 1.659 RESID 88 (S): CB 63.401 63.401 63.030 0.371 RESID 88 (S): H 9.202 9.202 8.293 0.909 RESID 89 (A): N 123.763 123.763 123.499 0.264 RESID 89 (A): HA 4.836 4.836 4.406 0.430 RESID 89 (A): C 178.007 178.007 178.299 -0.292 RESID 89 (A): CA 53.933 53.933 54.592 -0.659 RESID 89 (A): CB 21.245 21.245 19.229 2.016 RESID 89 (A): H 8.964 8.964 7.889 1.075 RESID 90 (C): N 115.099 115.099 111.670 3.429 RESID 90 (C): HA 5.032 5.032 4.926 0.106 RESID 90 (C): C 177.164 177.164 175.969 1.195 RESID 90 (C): CA 58.754 58.754 58.288 0.466 RESID 90 (C): CB 31.688 31.688 30.428 1.260 RESID 90 (C): H 8.078 8.078 8.208 -0.130 RESID 91 (G): N 112.869 112.869 111.099 1.770 RESID 91 (G): C 173.725 173.725 175.082 -1.357 RESID 91 (G): CA 46.303 46.303 45.762 0.541 RESID 91 (G): H 7.996 7.996 8.013 -0.017 RESID 92 (Q): N 119.848 119.848 122.266 -2.418 RESID 92 (Q): HA 4.575 4.575 4.357 0.218 RESID 92 (Q): C 176.015 176.015 175.197 0.818 RESID 92 (Q): CA 54.954 54.954 54.487 0.467 RESID 92 (Q): CB 30.026 30.026 27.039 2.987 RESID 92 (Q): H 8.341 8.341 7.839 0.502 RESID 93 (S): N 116.734 116.734 114.657 2.077 RESID 93 (S): C 173.776 173.776 173.479 0.297 RESID 93 (S): CA 59.491 59.491 59.766 -0.275 RESID 93 (S): CB 63.707 63.707 62.900 0.807 RESID 93 (S): H 8.656 8.656 8.538 0.118 RESID 94 (I): N 126.045 126.045 124.115 1.930 RESID 94 (I): HA 4.342 4.342 4.794 -0.452 RESID 94 (I): CA 58.525 58.525 58.754 -0.229 RESID 94 (I): CB 39.907 39.907 38.676 1.231 RESID 94 (I): H 8.281 8.281 8.108 0.173 RESID 95 (P): HA 4.473 4.473 4.702 -0.229 RESID 95 (P): C 176.605 176.605 176.887 -0.282 RESID 95 (P): CA 62.852 62.852 62.233 0.619 RESID 95 (P): CB 32.791 32.791 32.502 0.289 RESID 96 (A): N 122.591 122.591 123.828 -1.237 RESID 96 (A): HA 4.000 4.000 4.218 -0.218 RESID 96 (A): C 177.763 177.763 178.362 -0.599 RESID 96 (A): CA 54.605 54.605 53.790 0.815 RESID 96 (A): CB 19.106 19.106 18.584 0.522 RESID 96 (A): H 8.400 8.400 8.445 -0.045 RESID 97 (S): N 107.288 107.288 113.472 -6.184 RESID 97 (S): HA 4.270 4.270 4.334 -0.064 RESID 97 (S): C 174.625 174.625 174.164 0.461 RESID 97 (S): CA 58.532 58.532 59.257 -0.725 RESID 97 (S): CB 63.538 63.538 63.550 -0.012 RESID 97 (S): H 7.796 7.796 8.017 -0.221 RESID 98 (E): N 124.231 124.231 121.456 2.775 RESID 98 (E): HA 4.257 4.257 4.443 -0.186 RESID 98 (E): C 175.476 175.476 175.207 0.269 RESID 98 (E): CA 56.521 56.521 55.349 1.172 RESID 98 (E): CB 31.081 31.081 30.674 0.407 RESID 98 (E): H 7.649 7.649 7.974 -0.325 RESID 99 (L): N 122.696 122.696 125.849 -3.153 RESID 99 (L): HA 4.505 4.505 4.200 0.305 RESID 99 (L): C 176.253 176.253 176.363 -0.110 RESID 99 (L): CA 54.635 54.635 55.144 -0.509 RESID 99 (L): CB 42.967 42.967 42.110 0.857 RESID 99 (L): H 8.250 8.250 8.629 -0.379 RESID 100 (V): N 112.933 112.933 116.141 -3.208 RESID 100 (V): HA 4.903 4.903 4.581 0.322 RESID 100 (V): C 175.544 175.544 174.952 0.592 RESID 100 (V): CA 58.747 58.747 59.842 -1.095 RESID 100 (V): CB 35.898 35.898 34.599 1.299 RESID 100 (V): H 8.934 8.934 8.822 0.112 RESID 101 (M): N 116.964 116.964 123.654 -6.690 RESID 101 (M): HA 4.676 4.676 4.766 -0.090 RESID 101 (M): C 175.197 175.197 174.980 0.217 RESID 101 (M): CA 52.397 52.397 54.853 -2.456 RESID 101 (M): CB 34.490 34.490 32.965 1.526 RESID 101 (M): H 8.299 8.299 8.772 -0.473 RESID 102 (R): N 122.278 122.278 124.835 -2.557 RESID 102 (R): HA 5.154 5.154 5.339 -0.185 RESID 102 (R): C 175.008 175.008 174.586 0.422 RESID 102 (R): CA 54.850 54.850 54.695 0.155 RESID 102 (R): CB 32.335 32.335 32.046 0.289 RESID 102 (R): H 8.112 8.112 8.272 -0.160 RESID 103 (A): N 123.373 123.373 127.634 -4.261 RESID 103 (A): HA 4.599 4.599 4.600 -0.001 RESID 103 (A): C 176.137 176.137 178.765 -2.628 RESID 103 (A): CA 52.049 52.049 51.391 0.658 RESID 103 (A): CB 21.835 21.835 19.419 2.416 RESID 103 (A): H 8.129 8.129 8.406 -0.277 RESID 104 (Q): N 120.352 120.352 119.639 0.713 RESID 104 (Q): HA 3.802 3.802 4.184 -0.382 RESID 104 (Q): C 175.032 175.032 176.853 -1.821 RESID 104 (Q): CA 56.385 56.385 58.364 -1.979 RESID 104 (Q): CB 25.801 25.801 29.189 -3.389 RESID 104 (Q): H 9.312 9.312 8.371 0.941 RESID 105 (G): N 105.580 105.580 104.619 0.961 RESID 105 (G): C 173.414 173.414 173.310 0.104 RESID 105 (G): CA 45.475 45.475 44.946 0.529 RESID 105 (G): H 8.493 8.493 8.493 0.000 RESID 106 (N): N 120.347 120.347 119.244 1.103 RESID 106 (N): HA 4.820 4.820 4.929 -0.109 RESID 106 (N): C 174.060 174.060 173.069 0.991 RESID 106 (N): CA 51.777 51.777 52.234 -0.457 RESID 106 (N): CB 41.604 41.604 41.357 0.247 RESID 106 (N): H 8.085 8.085 7.773 0.312 RESID 107 (V): N 118.992 118.992 118.059 0.933 RESID 107 (V): HA 4.774 4.774 4.816 -0.042 RESID 107 (V): C 173.066 173.066 174.005 -0.939 RESID 107 (V): CA 60.576 60.576 60.226 0.350 RESID 107 (V): CB 34.475 34.475 32.699 1.776 RESID 107 (V): H 8.207 8.207 8.319 -0.112 RESID 108 (Y): N 121.397 121.397 122.540 -1.143 RESID 108 (Y): HA 5.930 5.930 4.751 1.179 RESID 108 (Y): C 177.709 177.709 174.435 3.274 RESID 108 (Y): CA 56.002 56.002 56.393 -0.391 RESID 108 (Y): CB 42.938 42.938 43.324 -0.386 RESID 108 (Y): H 8.681 8.681 8.861 -0.180 RESID 109 (H): N 120.399 120.399 118.878 1.521 RESID 109 (H): HA 4.757 4.757 4.623 0.134 RESID 109 (H): C 178.297 178.297 176.610 1.687 RESID 109 (H): CA 59.269 59.269 56.558 2.711 RESID 109 (H): CB 31.439 31.439 31.504 -0.065 RESID 109 (H): H 8.681 8.681 8.679 0.002 RESID 110 (L): N 124.629 124.629 119.808 4.821 RESID 110 (L): HA 3.882 3.882 4.142 -0.260 RESID 110 (L): C 180.956 180.956 178.083 2.873 RESID 110 (L): CA 60.072 60.072 58.069 2.003 RESID 110 (L): CB 40.482 40.482 41.560 -1.078 RESID 110 (L): H 8.924 8.924 8.737 0.187 RESID 111 (K): N 112.542 112.542 115.158 -2.616 RESID 111 (K): HA 3.996 3.996 4.267 -0.271 RESID 111 (K): C 176.711 176.711 176.509 0.202 RESID 111 (K): CA 57.937 57.937 57.999 -0.062 RESID 111 (K): CB 31.709 31.709 31.867 -0.158 RESID 111 (K): H 8.586 8.586 8.278 0.308 RESID 112 (C): N 117.897 117.897 117.443 0.454 RESID 112 (C): HA 4.392 4.392 4.651 -0.259 RESID 112 (C): C 173.923 173.923 175.447 -1.524 RESID 112 (C): CA 60.255 60.255 58.450 1.805 RESID 112 (C): CB 31.434 31.434 26.594 4.840 RESID 112 (C): H 7.439 7.439 7.271 0.168 RESID 113 (F): N 126.150 126.150 125.320 0.830 RESID 113 (F): HA 4.081 4.081 4.446 -0.365 RESID 113 (F): C 172.777 172.777 174.123 -1.346 RESID 113 (F): CA 57.131 57.131 55.822 1.309 RESID 113 (F): CB 36.809 36.809 37.053 -0.244 RESID 113 (F): H 7.467 7.467 8.019 -0.552 RESID 114 (T): N 112.302 112.302 113.933 -1.631 RESID 114 (T): HA 4.577 4.577 5.081 -0.504 RESID 114 (T): C 172.592 172.592 174.052 -1.460 RESID 114 (T): CA 57.922 57.922 59.715 -1.793 RESID 114 (T): CB 72.187 72.187 71.954 0.233 RESID 114 (T): H 6.895 6.895 8.000 -1.105 RESID 115 (C): N 121.388 121.388 119.289 2.099 RESID 115 (C): HA 3.790 3.790 4.677 -0.887 RESID 115 (C): C 177.309 177.309 176.455 0.854 RESID 115 (C): CA 59.284 59.284 57.368 1.915 RESID 115 (C): CB 31.621 31.621 28.941 2.680 RESID 115 (C): H 7.981 7.981 8.432 -0.451 RESID 116 (S): N 127.333 127.333 118.483 8.850 RESID 116 (S): HA 4.066 4.066 4.617 -0.551 RESID 116 (S): C 174.522 174.522 175.279 -0.757 RESID 116 (S): CA 61.507 61.507 59.709 1.798 RESID 116 (S): CB 63.619 63.619 62.508 1.111 RESID 116 (S): H 9.064 9.064 8.740 0.324 RESID 117 (T): N 121.020 121.020 114.890 6.130 RESID 117 (T): HA 4.384 4.384 4.519 -0.135 RESID 117 (T): C 174.713 174.713 175.455 -0.742 RESID 117 (T): CA 65.378 65.378 64.083 1.295 RESID 117 (T): CB 69.656 69.656 69.923 -0.267 RESID 117 (T): H 8.939 8.939 8.385 0.554 RESID 118 (C): N 120.215 120.215 117.098 3.117 RESID 118 (C): HA 4.348 4.348 4.933 -0.585 RESID 118 (C): C 176.041 176.041 174.139 1.902 RESID 118 (C): CA 59.487 59.487 57.647 1.840 RESID 118 (C): CB 29.824 29.824 29.265 0.559 RESID 118 (C): H 8.180 8.180 7.908 0.272 RESID 119 (R): N 114.664 114.664 119.291 -4.627 RESID 119 (R): HA 4.111 4.111 4.103 0.008 RESID 119 (R): C 174.910 174.910 174.609 0.301 RESID 119 (R): CA 57.573 57.573 56.495 1.078 RESID 119 (R): CB 26.358 26.358 27.715 -1.357 RESID 119 (R): H 7.545 7.545 8.170 -0.625 RESID 120 (N): N 118.962 118.962 118.326 0.636 RESID 120 (N): HA 4.752 4.752 4.680 0.072 RESID 120 (N): C 175.950 175.950 174.881 1.069 RESID 120 (N): CA 53.504 53.504 52.650 0.854 RESID 120 (N): CB 39.298 39.298 39.999 -0.701 RESID 120 (N): H 8.232 8.232 8.098 0.134 RESID 121 (R): N 122.104 122.104 125.991 -3.887 RESID 121 (R): HA 3.985 3.985 4.442 -0.457 RESID 121 (R): C 175.638 175.638 176.027 -0.389 RESID 121 (R): CA 57.184 57.184 56.462 0.722 RESID 121 (R): CB 30.567 30.567 30.545 0.022 RESID 121 (R): H 8.603 8.603 8.552 0.051 RESID 122 (L): N 127.225 127.225 128.578 -1.353 RESID 122 (L): HA 4.529 4.529 4.305 0.224 RESID 122 (L): C 175.345 175.345 175.751 -0.406 RESID 122 (L): CA 53.827 53.827 54.835 -1.008 RESID 122 (L): CB 41.572 41.572 42.074 -0.502 RESID 122 (L): H 8.094 8.094 8.367 -0.273 RESID 123 (V): N 121.030 121.030 118.498 2.532 RESID 123 (V): HA 4.475 4.475 4.447 0.028 RESID 123 (V): C 173.190 173.190 173.670 -0.480 RESID 123 (V): CA 59.031 59.031 58.001 1.030 RESID 123 (V): CB 31.454 31.454 33.847 -2.393 RESID 123 (V): H 8.416 8.416 7.910 0.506 RESID 124 (P): HA 3.640 3.640 4.283 -0.643 RESID 124 (P): C 177.425 177.425 177.171 0.254 RESID 124 (P): CA 64.032 64.032 63.732 0.300 RESID 124 (P): CB 31.235 31.235 30.357 0.878 RESID 125 (G): N 113.120 113.120 113.131 -0.011 RESID 125 (G): C 174.384 174.384 173.612 0.772 RESID 125 (G): CA 45.103 45.103 44.717 0.386 RESID 125 (G): H 8.574 8.574 8.504 0.070 RESID 126 (D): N 122.488 122.488 120.469 2.019 RESID 126 (D): HA 4.723 4.723 4.943 -0.220 RESID 126 (D): C 176.558 176.558 174.393 2.165 RESID 126 (D): CA 54.324 54.324 52.564 1.760 RESID 126 (D): CB 41.602 41.602 43.842 -2.240 RESID 126 (D): H 8.476 8.476 8.179 0.297 RESID 127 (R): N 122.074 122.074 119.684 2.390 RESID 127 (R): HA 5.047 5.047 5.167 -0.120 RESID 127 (R): C 175.671 175.671 175.529 0.142 RESID 127 (R): CA 55.559 55.559 55.992 -0.433 RESID 127 (R): CB 30.862 30.862 31.275 -0.413 RESID 127 (R): H 8.697 8.697 8.429 0.268 RESID 128 (F): N 120.179 120.179 122.070 -1.891 RESID 128 (F): HA 5.194 5.194 4.737 0.457 RESID 128 (F): C 171.304 171.304 172.633 -1.329 RESID 128 (F): CA 55.427 55.427 55.214 0.213 RESID 128 (F): CB 43.513 43.513 41.889 1.624 RESID 128 (F): H 8.869 8.869 8.799 0.070 RESID 129 (H): N 118.586 118.586 117.067 1.519 RESID 129 (H): HA 4.681 4.681 4.544 0.137 RESID 129 (H): C 173.764 173.764 172.714 1.050 RESID 129 (H): CA 54.810 54.810 54.605 0.205 RESID 129 (H): CB 34.983 34.983 34.193 0.790 RESID 129 (H): H 9.292 9.292 8.708 0.584 RESID 130 (Y): N 125.995 125.995 127.079 -1.084 RESID 130 (Y): HA 5.719 5.719 5.489 0.230 RESID 130 (Y): C 174.625 174.625 174.189 0.436 RESID 130 (Y): CA 56.182 56.182 56.594 -0.412 RESID 130 (Y): CB 40.279 40.279 39.268 1.011 RESID 130 (Y): H 8.865 8.865 8.529 0.336 RESID 131 (I): N 126.610 126.610 126.612 -0.002 RESID 131 (I): HA 4.323 4.323 4.322 0.001 RESID 131 (I): C 175.516 175.516 175.159 0.357 RESID 131 (I): CA 59.727 59.727 60.405 -0.678 RESID 131 (I): CB 41.170 41.170 40.444 0.726 RESID 131 (I): H 8.889 8.889 8.190 0.699 RESID 132 (N): N 126.614 126.614 122.908 3.706 RESID 132 (N): HA 4.361 4.361 4.367 -0.006 RESID 132 (N): C 175.421 175.421 175.280 0.141 RESID 132 (N): CA 53.933 53.933 54.237 -0.304 RESID 132 (N): CB 37.340 37.340 37.544 -0.204 RESID 132 (N): H 9.375 9.375 9.216 0.159 RESID 133 (G): N 102.667 102.667 102.097 0.570 RESID 133 (G): C 173.969 173.969 173.364 0.605 RESID 133 (G): CA 45.395 45.395 44.843 0.552 RESID 133 (G): H 7.417 7.417 8.162 -0.745 RESID 134 (S): N 117.123 117.123 114.343 2.780 RESID 134 (S): HA 4.743 4.743 4.655 0.088 RESID 134 (S): C 170.825 170.825 172.710 -1.885 RESID 134 (S): CA 57.754 57.754 56.744 1.010 RESID 134 (S): CB 66.060 66.060 66.376 -0.316 RESID 134 (S): H 7.639 7.639 7.051 0.588 RESID 135 (L): N 122.242 122.242 121.913 0.329 RESID 135 (L): HA 5.214 5.214 5.052 0.162 RESID 135 (L): C 177.735 177.735 175.178 2.557 RESID 135 (L): CA 53.429 53.429 53.762 -0.333 RESID 135 (L): CB 44.685 44.685 42.514 2.171 RESID 135 (L): H 8.236 8.236 8.213 0.023 RESID 136 (F): N 118.689 118.689 119.906 -1.217 RESID 136 (F): HA 5.990 5.990 4.990 1.000 RESID 136 (F): C 175.971 175.971 174.994 0.977 RESID 136 (F): CA 56.904 56.904 56.466 0.438 RESID 136 (F): CB 44.329 44.329 43.078 1.251 RESID 136 (F): H 9.221 9.221 8.922 0.299 RESID 137 (C): N 121.328 121.328 117.162 4.166 RESID 137 (C): HA 4.966 4.966 5.059 -0.093 RESID 137 (C): C 175.030 175.030 175.063 -0.033 RESID 137 (C): CA 57.553 57.553 56.288 1.265 RESID 137 (C): CB 30.225 30.225 31.717 -1.492 RESID 137 (C): H 9.716 9.716 9.663 0.053 RESID 138 (E): N 118.055 118.055 121.180 -3.125 RESID 138 (E): HA 4.143 4.143 4.120 0.023 RESID 138 (E): C 178.535 178.535 177.709 0.826 RESID 138 (E): CA 59.569 59.569 59.263 0.306 RESID 138 (E): CB 29.895 29.895 29.814 0.082 RESID 138 (E): H 8.476 8.476 8.903 -0.427 RESID 139 (H): N 117.190 117.190 118.806 -1.616 RESID 139 (H): HA 4.430 4.430 4.442 -0.012 RESID 139 (H): C 175.584 175.584 176.533 -0.949 RESID 139 (H): CA 58.130 58.130 58.759 -0.629 RESID 139 (H): CB 28.946 28.946 30.114 -1.168 RESID 139 (H): H 8.365 8.365 7.903 0.462 RESID 140 (D): N 118.373 118.373 118.289 0.084 RESID 140 (D): HA 4.956 4.956 4.493 0.463 RESID 140 (D): C 174.258 174.258 176.319 -2.061 RESID 140 (D): CA 54.319 54.319 54.629 -0.310 RESID 140 (D): CB 42.317 42.317 41.347 0.970 RESID 140 (D): H 8.082 8.082 7.759 0.323 RESID 141 (R): N 121.880 121.880 119.665 2.215 RESID 141 (R): HA 3.616 3.616 3.923 -0.307 RESID 141 (R): C 173.939 173.939 173.166 0.773 RESID 141 (R): CA 54.722 54.722 55.508 -0.786 RESID 141 (R): CB 29.423 29.423 29.184 0.239 RESID 141 (R): H 7.120 7.120 7.838 -0.718 RESID 142 (P): HA 4.250 4.250 4.182 0.068 RESID 142 (P): C 176.688 176.688 176.389 0.299 RESID 142 (P): CA 62.699 62.699 63.310 -0.611 RESID 142 (P): CB 31.249 31.249 30.975 0.274 RESID 143 (T): N 115.472 115.472 118.058 -2.586 RESID 143 (T): HA 3.924 3.924 4.097 -0.173 RESID 143 (T): C 174.890 174.890 176.359 -1.469 RESID 143 (T): CA 63.099 63.099 63.149 -0.050 RESID 143 (T): CB 69.197 69.197 68.616 0.581 RESID 143 (T): H 8.015 8.015 8.087 -0.072 RESID 144 (A): N 124.502 124.502 125.496 -0.994 RESID 144 (A): HA 4.200 4.200 4.224 -0.024 RESID 144 (A): C 177.656 177.656 177.440 0.216 RESID 144 (A): CA 52.807 52.807 53.878 -1.071 RESID 144 (A): CB 19.005 19.005 18.621 0.384 RESID 144 (A): H 8.130 8.130 8.056 0.074 RESID 145 (L): N 119.506 119.506 118.811 0.695 RESID 145 (L): HA 4.276 4.276 4.522 -0.246 RESID 145 (L): C 177.574 177.574 174.997 2.577 RESID 145 (L): CA 55.067 55.067 54.026 1.040 RESID 145 (L): CB 42.231 42.231 42.793 -0.562 RESID 145 (L): H 7.897 7.897 7.356 0.541 RESID 146 (I): N 120.683 120.683 121.468 -0.785 RESID 146 (I): HA 4.055 4.055 4.362 -0.307 RESID 146 (I): C 176.259 176.259 174.088 2.171 RESID 146 (I): CA 61.486 61.486 60.031 1.455 RESID 146 (I): CB 38.629 38.629 40.121 -1.492 RESID 146 (I): H 7.842 7.842 7.855 -0.013 RESID 405 (A): N 133.214 133.214 128.144 5.070 RESID 405 (A): HA 4.471 4.471 3.297 1.174 RESID 405 (A): CA 50.818 50.818 50.716 0.102 RESID 405 (A): CB 17.047 17.047 18.376 -1.329 RESID 405 (A): H 9.651 9.651 8.386 1.265 RESID 406 (P): HA 4.587 4.587 4.410 0.177 RESID 406 (P): C 174.175 174.175 175.686 -1.511 RESID 406 (P): CA 61.942 61.942 62.704 -0.762 RESID 406 (P): CB 32.989 32.989 32.385 0.604 RESID 407 (F): N 113.077 113.077 117.163 -4.086 RESID 407 (F): HA 4.504 4.504 4.740 -0.236 RESID 407 (F): C 174.954 174.954 174.433 0.521 RESID 407 (F): CA 57.263 57.263 55.337 1.927 RESID 407 (F): CB 38.318 38.318 40.050 -1.732 RESID 407 (F): H 7.899 7.899 8.407 -0.508 RESID 408 (P): HA 4.753 4.753 4.692 0.061 RESID 408 (P): C 175.865 175.865 175.462 0.403 RESID 408 (P): CA 62.926 62.926 62.034 0.892 RESID 408 (P): CB 33.457 33.457 32.036 1.421 RESID 409 (E): N 119.349 119.349 123.614 -4.265 RESID 409 (E): HA 4.723 4.723 4.612 0.111 RESID 409 (E): C 174.291 174.291 175.441 -1.150 RESID 409 (E): CA 54.180 54.180 53.980 0.200 RESID 409 (E): CB 34.429 34.429 33.355 1.074 RESID 409 (E): H 8.813 8.813 8.887 -0.074 RESID 410 (A): N 124.017 124.017 122.656 1.361 RESID 410 (A): HA 4.331 4.331 4.388 -0.057 RESID 410 (A): C 178.181 178.181 176.935 1.246 RESID 410 (A): CA 52.241 52.241 52.989 -0.748 RESID 410 (A): CB 19.102 19.102 18.929 0.173 RESID 410 (A): H 8.562 8.562 8.677 -0.115 RESID 411 (A): N 124.837 124.837 128.144 -3.307 RESID 411 (A): HA 3.929 3.929 4.368 -0.439 RESID 411 (A): C 178.042 178.042 176.601 1.441 RESID 411 (A): CA 54.247 54.247 52.728 1.519 RESID 411 (A): CB 18.730 18.730 19.439 -0.709 RESID 411 (A): H 8.475 8.475 8.777 -0.302 RESID 412 (L): N 119.893 119.893 120.612 -0.719 RESID 412 (L): HA 4.708 4.708 4.795 -0.087 RESID 412 (L): C 174.281 174.281 174.342 -0.061 RESID 412 (L): CA 52.130 52.130 51.654 0.476 RESID 412 (L): CB 42.645 42.645 44.257 -1.612 RESID 412 (L): H 8.075 8.075 7.891 0.184 RESID 413 (P): HA 4.453 4.453 4.811 -0.358 RESID 413 (P): C 177.094 177.094 176.064 1.030 RESID 413 (P): CA 63.001 63.001 62.028 0.973 RESID 413 (P): CB 32.179 32.179 32.294 -0.115 RESID 414 (T): N 114.256 114.256 116.577 -2.321 RESID 414 (T): HA 4.294 4.294 4.398 -0.104 RESID 414 (T): C 174.480 174.480 174.522 -0.042 RESID 414 (T): CA 61.757 61.757 61.470 0.287 RESID 414 (T): CB 69.712 69.712 69.643 0.069 RESID 414 (T): H 8.177 8.177 8.083 0.094 RESID 415 (S): N 117.918 117.918 118.404 -0.486 RESID 415 (S): HA 4.424 4.424 4.455 -0.031 RESID 415 (S): C 173.689 173.689 173.412 0.277 RESID 415 (S): CA 58.072 58.072 59.147 -1.075 RESID 415 (S): CB 63.852 63.852 63.983 -0.131 RESID 415 (S): H 8.193 8.193 8.503 -0.310 RESID 416 (H): N 121.537 121.537 124.092 -2.555 RESID 416 (H): HA 4.942 4.942 4.632 0.310 RESID 416 (H): C 172.547 172.547 173.483 -0.936 RESID 416 (H): CA 53.702 53.702 53.199 0.503 RESID 416 (H): CB 29.462 29.462 31.022 -1.560 RESID 416 (H): H 8.373 8.373 8.376 -0.003 RESID 417 (P): HA 4.421 4.421 4.573 -0.152 RESID 417 (P): C 176.060 176.060 176.905 -0.845 RESID 417 (P): CA 63.448 63.448 62.809 0.639 RESID 417 (P): CB 32.159 32.159 31.929 0.230 RESID 902 (G): N 108.524 108.524 111.089 -2.565 RESID 902 (G): CA 45.359 45.359 45.317 0.042 RESID 902 (G): H 8.196 8.196 7.825 0.371 RESID 903 (S): N 115.821 115.821 119.567 -3.746 RESID 903 (S): HA 4.403 4.403 4.483 -0.080 RESID 903 (S): CA 58.602 58.602 58.705 -0.103 RESID 903 (S): CB 63.762 63.762 63.747 0.015 RESID 903 (S): H 8.354 8.354 8.443 -0.089 RESID 904 (G): N 110.847 110.847 110.509 0.338 RESID 904 (G): C 174.889 174.889 174.077 0.812 RESID 904 (G): CA 45.594 45.594 44.596 0.999 RESID 904 (G): H 8.558 8.558 8.539 0.019 RESID 905 (G): N 108.922 108.922 110.252 -1.330 RESID 905 (G): C 174.452 174.452 174.363 0.089 RESID 905 (G): CA 45.549 45.549 44.556 0.993 RESID 905 (G): H 8.307 8.307 7.702 0.605 RESID 906 (S): N 115.224 115.224 118.175 -2.951 RESID 906 (S): HA 4.552 4.552 4.401 0.151 RESID 906 (S): C 175.108 175.108 175.493 -0.385 RESID 906 (S): CA 58.647 58.647 58.518 0.129 RESID 906 (S): CB 64.091 64.091 63.694 0.397 RESID 906 (S): H 8.362 8.362 8.096 0.266 RESID 907 (G): N 110.875 110.875 112.524 -1.649 RESID 907 (G): C 173.335 173.335 173.562 -0.227 RESID 907 (G): CA 45.010 45.010 44.485 0.525 RESID 907 (G): H 8.437 8.437 8.733 -0.296 N HA C CA CB H RESID 79 (R): 0.762 -0.191 -1.029 0.322 -0.325 0.242 RESID 80 (L): 4.170 -0.479 1.118 1.269 1.974 0.529 RESID 81 (F): 1.862 0.606 0.845 -1.767 2.062 0.602 RESID 82 (G): 3.450 ----- 1.216 0.635 ----- 0.478 RESID 83 (N): -1.931 -0.218 0.142 0.293 0.794 -0.153 RESID 84 (S): -0.971 ----- ----- -0.229 -1.356 -0.243 RESID 85 (G): 0.715 ----- 1.107 -0.627 ----- 0.652 RESID 86 (A): -0.320 -0.209 0.356 -0.517 -1.667 -0.322 RESID 87 (C): 3.068 -1.025 1.752 2.685 2.645 -0.658 RESID 88 (S): 5.912 -0.285 -2.134 1.659 0.371 0.909 RESID 89 (A): 0.264 0.430 -0.292 -0.659 2.016 1.075 RESID 90 (C): 3.429 0.106 1.195 0.466 1.260 -0.130 RESID 91 (G): 1.770 ----- -1.357 0.541 ----- -0.017 RESID 92 (Q): -2.418 0.218 0.818 0.467 2.987 0.502 RESID 93 (S): 2.077 ----- 0.297 -0.275 0.807 0.118 RESID 94 (I): 1.930 -0.452 ----- -0.229 1.231 0.173 RESID 95 (P): ----- -0.229 -0.282 0.619 0.289 ----- RESID 96 (A): -1.237 -0.218 -0.599 0.815 0.522 -0.045 RESID 97 (S): -6.184 -0.064 0.461 -0.725 -0.012 -0.221 RESID 98 (E): 2.775 -0.186 0.269 1.172 0.407 -0.325 RESID 99 (L): -3.153 0.305 -0.110 -0.509 0.857 -0.379 RESID 100 (V): -3.208 0.322 0.592 -1.095 1.299 0.112 RESID 101 (M): -6.690 -0.090 0.217 -2.456 1.526 -0.473 RESID 102 (R): -2.557 -0.185 0.422 0.155 0.289 -0.160 RESID 103 (A): -4.261 -0.001 -2.628 0.658 2.416 -0.277 RESID 104 (Q): 0.713 -0.382 -1.821 -1.979 -3.389 0.941 RESID 105 (G): 0.961 ----- 0.104 0.529 ----- 0.000 RESID 106 (N): 1.103 -0.109 0.991 -0.457 0.247 0.312 RESID 107 (V): 0.933 -0.042 -0.939 0.350 1.776 -0.112 RESID 108 (Y): -1.143 1.179 3.274 -0.391 -0.386 -0.180 RESID 109 (H): 1.521 0.134 1.687 2.711 -0.065 0.002 RESID 110 (L): 4.821 -0.260 2.873 2.003 -1.078 0.187 RESID 111 (K): -2.616 -0.271 0.202 -0.062 -0.158 0.308 RESID 112 (C): 0.454 -0.259 -1.524 1.805 4.840 0.168 RESID 113 (F): 0.830 -0.365 -1.346 1.309 -0.244 -0.552 RESID 114 (T): -1.631 -0.504 -1.460 -1.793 0.233 -1.105 RESID 115 (C): 2.099 -0.887 0.854 1.915 2.680 -0.451 RESID 116 (S): 8.850 -0.551 -0.757 1.798 1.111 0.324 RESID 117 (T): 6.130 -0.135 -0.742 1.295 -0.267 0.554 RESID 118 (C): 3.117 -0.585 1.902 1.840 0.559 0.272 RESID 119 (R): -4.627 0.008 0.301 1.078 -1.357 -0.625 RESID 120 (N): 0.636 0.072 1.069 0.854 -0.701 0.134 RESID 121 (R): -3.887 -0.457 -0.389 0.722 0.022 0.051 RESID 122 (L): -1.353 0.224 -0.406 -1.008 -0.502 -0.273 RESID 123 (V): 2.532 0.028 -0.480 1.030 -2.393 0.506 RESID 124 (P): ----- -0.643 0.254 0.300 0.878 ----- RESID 125 (G): -0.011 ----- 0.772 0.386 ----- 0.070 RESID 126 (D): 2.019 -0.220 2.165 1.760 -2.240 0.297 RESID 127 (R): 2.390 -0.120 0.142 -0.433 -0.413 0.268 RESID 128 (F): -1.891 0.457 -1.329 0.213 1.624 0.070 RESID 129 (H): 1.519 0.137 1.050 0.205 0.790 0.584 RESID 130 (Y): -1.084 0.230 0.436 -0.412 1.011 0.336 RESID 131 (I): -0.002 0.001 0.357 -0.678 0.726 0.699 RESID 132 (N): 3.706 -0.006 0.141 -0.304 -0.204 0.159 RESID 133 (G): 0.570 ----- 0.605 0.552 ----- -0.745 RESID 134 (S): 2.780 0.088 -1.885 1.010 -0.316 0.588 RESID 135 (L): 0.329 0.162 2.557 -0.333 2.171 0.023 RESID 136 (F): -1.217 1.000 0.977 0.438 1.251 0.299 RESID 137 (C): 4.166 -0.093 -0.033 1.265 -1.492 0.053 RESID 138 (E): -3.125 0.023 0.826 0.306 0.082 -0.427 RESID 139 (H): -1.616 -0.012 -0.949 -0.629 -1.168 0.462 RESID 140 (D): 0.084 0.463 -2.061 -0.310 0.970 0.323 RESID 141 (R): 2.215 -0.307 0.773 -0.786 0.239 -0.718 RESID 142 (P): ----- 0.068 0.299 -0.611 0.274 ----- RESID 143 (T): -2.586 -0.173 -1.469 -0.050 0.581 -0.072 RESID 144 (A): -0.994 -0.024 0.216 -1.071 0.384 0.074 RESID 145 (L): 0.695 -0.246 2.577 1.040 -0.562 0.541 RESID 146 (I): -0.785 -0.307 2.171 1.455 -1.492 -0.013 RESID 405 (A): 5.070 1.174 ----- 0.102 -1.329 1.265 RESID 406 (P): ----- 0.177 -1.511 -0.762 0.604 ----- RESID 407 (F): -4.086 -0.236 0.521 1.927 -1.732 -0.508 RESID 408 (P): ----- 0.061 0.403 0.892 1.421 ----- RESID 409 (E): -4.265 0.111 -1.150 0.200 1.074 -0.074 RESID 410 (A): 1.361 -0.057 1.246 -0.748 0.173 -0.115 RESID 411 (A): -3.307 -0.439 1.441 1.519 -0.709 -0.302 RESID 412 (L): -0.719 -0.087 -0.061 0.476 -1.612 0.184 RESID 413 (P): ----- -0.358 1.030 0.973 -0.115 ----- RESID 414 (T): -2.321 -0.104 -0.042 0.287 0.069 0.094 RESID 415 (S): -0.486 -0.031 0.277 -1.075 -0.131 -0.310 RESID 416 (H): -2.555 0.310 -0.936 0.503 -1.560 -0.003 RESID 417 (P): ----- -0.152 -0.845 0.639 0.230 ----- RESID 902 (G): -2.565 ----- ----- 0.042 ----- 0.371 RESID 903 (S): -3.746 -0.080 ----- -0.103 0.015 -0.089 RESID 904 (G): 0.338 ----- 0.812 0.999 ----- 0.019 RESID 905 (G): -1.330 ----- 0.089 0.993 ----- 0.605 RESID 906 (S): -2.951 0.151 -0.385 0.129 0.397 0.266 RESID 907 (G): -1.649 ----- -0.227 0.525 ----- -0.296 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 81 Average Difference: -0.065 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 94 Average Difference: 0.027 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 83 Average Difference: -0.183 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 88 Average Difference: -0.290 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 78 Average Difference: -0.290 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 81 Average Difference: -0.082 +/- 0.430 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 124.277 0.138 RESID 78 (I): HA 4.042 4.042 4.241 -0.199 RESID 78 (I): C 175.260 175.260 175.504 -0.244 RESID 78 (I): CA 60.727 60.727 62.234 -1.507 RESID 78 (I): CB 38.922 38.922 36.756 2.166 RESID 78 (I): H 8.025 8.025 8.134 -0.109 RESID 79 (R): N 125.999 125.999 123.327 2.672 RESID 79 (R): HA 4.215 4.215 4.508 -0.293 RESID 79 (R): C 175.494 175.494 175.049 0.445 RESID 79 (R): CA 55.856 55.856 55.683 0.173 RESID 79 (R): CB 30.774 30.774 30.535 0.239 RESID 79 (R): H 8.249 8.249 7.951 0.298 RESID 80 (L): N 124.427 124.427 116.064 8.363 RESID 80 (L): HA 4.292 4.292 4.775 -0.483 RESID 80 (L): C 176.785 176.785 175.641 1.144 RESID 80 (L): CA 54.820 54.820 53.419 1.401 RESID 80 (L): CB 42.520 42.520 44.059 -1.539 RESID 80 (L): H 8.190 8.190 7.342 0.848 RESID 81 (F): N 120.462 120.462 119.044 1.418 RESID 81 (F): HA 4.624 4.624 4.614 0.010 RESID 81 (F): C 176.212 176.212 175.923 0.289 RESID 81 (F): CA 57.570 57.570 59.577 -2.007 RESID 81 (F): CB 39.802 39.802 39.664 0.138 RESID 81 (F): H 8.244 8.244 8.756 -0.512 RESID 82 (G): N 110.003 110.003 105.324 4.679 RESID 82 (G): C 173.730 173.730 172.468 1.262 RESID 82 (G): CA 45.415 45.415 45.083 0.332 RESID 82 (G): H 8.351 8.351 7.897 0.454 RESID 83 (N): N 118.840 118.840 115.865 2.975 RESID 83 (N): HA 4.794 4.794 4.917 -0.123 RESID 83 (N): C 175.312 175.312 175.974 -0.662 RESID 83 (N): CA 52.996 52.996 52.839 0.157 RESID 83 (N): CB 39.137 39.137 39.732 -0.595 RESID 83 (N): H 8.325 8.325 7.905 0.420 RESID 84 (S): N 116.555 116.555 116.677 -0.122 RESID 84 (S): CA 58.823 58.823 59.735 -0.912 RESID 84 (S): CB 63.887 63.887 63.551 0.336 RESID 84 (S): H 8.463 8.463 8.519 -0.056 RESID 85 (G): N 109.826 109.826 108.848 0.978 RESID 85 (G): C 172.709 172.709 172.043 0.666 RESID 85 (G): CA 45.153 45.153 45.052 0.101 RESID 85 (G): H 8.341 8.341 7.765 0.576 RESID 86 (A): N 122.100 122.100 124.065 -1.965 RESID 86 (A): HA 4.447 4.447 5.352 -0.905 RESID 86 (A): C 175.383 175.383 176.542 -1.159 RESID 86 (A): CA 50.523 50.523 50.195 0.328 RESID 86 (A): CB 20.712 20.712 21.615 -0.903 RESID 86 (A): H 7.703 7.703 8.456 -0.753 RESID 87 (C): N 121.922 121.922 122.270 -0.348 RESID 87 (C): HA 4.197 4.197 4.835 -0.638 RESID 87 (C): C 178.454 178.454 177.080 1.374 RESID 87 (C): CA 58.515 58.515 58.261 0.254 RESID 87 (C): CB 31.600 31.600 28.461 3.139 RESID 87 (C): H 7.968 7.968 8.832 -0.864 RESID 88 (S): N 126.804 126.804 122.678 4.126 RESID 88 (S): HA 4.174 4.174 4.758 -0.584 RESID 88 (S): C 173.647 173.647 176.577 -2.930 RESID 88 (S): CA 62.158 62.158 61.283 0.875 RESID 88 (S): CB 63.401 63.401 63.147 0.254 RESID 88 (S): H 9.202 9.202 8.536 0.666 RESID 89 (A): N 123.763 123.763 124.076 -0.313 RESID 89 (A): HA 4.836 4.836 4.481 0.355 RESID 89 (A): C 178.007 178.007 178.685 -0.678 RESID 89 (A): CA 53.933 53.933 53.986 -0.053 RESID 89 (A): CB 21.245 21.245 18.916 2.329 RESID 89 (A): H 8.964 8.964 8.055 0.909 RESID 90 (C): N 115.099 115.099 117.182 -2.083 RESID 90 (C): HA 5.032 5.032 4.421 0.611 RESID 90 (C): C 177.164 177.164 176.048 1.116 RESID 90 (C): CA 58.754 58.754 60.825 -2.071 RESID 90 (C): CB 31.688 31.688 27.990 3.698 RESID 90 (C): H 8.078 8.078 8.154 -0.076 RESID 91 (G): N 112.869 112.869 105.374 7.495 RESID 91 (G): C 173.725 173.725 174.033 -0.308 RESID 91 (G): CA 46.303 46.303 44.916 1.387 RESID 91 (G): H 7.996 7.996 8.258 -0.262 RESID 92 (Q): N 119.848 119.848 120.314 -0.466 RESID 92 (Q): HA 4.575 4.575 4.529 0.046 RESID 92 (Q): C 176.015 176.015 175.986 0.029 RESID 92 (Q): CA 54.954 54.954 55.469 -0.515 RESID 92 (Q): CB 30.026 30.026 29.716 0.310 RESID 92 (Q): H 8.341 8.341 8.112 0.229 RESID 93 (S): N 116.734 116.734 113.902 2.832 RESID 93 (S): C 173.776 173.776 174.925 -1.149 RESID 93 (S): CA 59.491 59.491 58.346 1.145 RESID 93 (S): CB 63.707 63.707 64.149 -0.442 RESID 93 (S): H 8.656 8.656 8.480 0.176 RESID 94 (I): N 126.045 126.045 122.094 3.951 RESID 94 (I): HA 4.342 4.342 4.761 -0.419 RESID 94 (I): CA 58.525 58.525 58.740 -0.215 RESID 94 (I): CB 39.907 39.907 39.487 0.420 RESID 94 (I): H 8.281 8.281 8.081 0.200 RESID 95 (P): HA 4.473 4.473 4.753 -0.280 RESID 95 (P): C 176.605 176.605 176.902 -0.297 RESID 95 (P): CA 62.852 62.852 61.689 1.163 RESID 95 (P): CB 32.791 32.791 32.869 -0.078 RESID 96 (A): N 122.591 122.591 123.690 -1.099 RESID 96 (A): HA 4.000 4.000 4.255 -0.255 RESID 96 (A): C 177.763 177.763 178.337 -0.574 RESID 96 (A): CA 54.605 54.605 53.881 0.724 RESID 96 (A): CB 19.106 19.106 18.928 0.178 RESID 96 (A): H 8.400 8.400 8.290 0.110 RESID 97 (S): N 107.288 107.288 112.858 -5.570 RESID 97 (S): HA 4.270 4.270 4.441 -0.171 RESID 97 (S): C 174.625 174.625 173.970 0.655 RESID 97 (S): CA 58.532 58.532 59.063 -0.531 RESID 97 (S): CB 63.538 63.538 63.730 -0.192 RESID 97 (S): H 7.796 7.796 8.060 -0.264 RESID 98 (E): N 124.231 124.231 122.011 2.220 RESID 98 (E): HA 4.257 4.257 4.418 -0.161 RESID 98 (E): C 175.476 175.476 175.236 0.240 RESID 98 (E): CA 56.521 56.521 55.529 0.992 RESID 98 (E): CB 31.081 31.081 30.217 0.864 RESID 98 (E): H 7.649 7.649 7.981 -0.332 RESID 99 (L): N 122.696 122.696 126.525 -3.829 RESID 99 (L): HA 4.505 4.505 4.340 0.165 RESID 99 (L): C 176.253 176.253 176.505 -0.252 RESID 99 (L): CA 54.635 54.635 55.413 -0.778 RESID 99 (L): CB 42.967 42.967 41.981 0.986 RESID 99 (L): H 8.250 8.250 8.608 -0.358 RESID 100 (V): N 112.933 112.933 115.789 -2.856 RESID 100 (V): HA 4.903 4.903 4.548 0.355 RESID 100 (V): C 175.544 175.544 173.967 1.577 RESID 100 (V): CA 58.747 58.747 58.601 0.146 RESID 100 (V): CB 35.898 35.898 34.685 1.212 RESID 100 (V): H 8.934 8.934 9.049 -0.115 RESID 101 (M): N 116.964 116.964 121.512 -4.548 RESID 101 (M): HA 4.676 4.676 4.654 0.022 RESID 101 (M): C 175.197 175.197 174.584 0.613 RESID 101 (M): CA 52.397 52.397 53.920 -1.524 RESID 101 (M): CB 34.490 34.490 33.836 0.654 RESID 101 (M): H 8.299 8.299 7.971 0.328 RESID 102 (R): N 122.278 122.278 123.461 -1.183 RESID 102 (R): HA 5.154 5.154 4.570 0.584 RESID 102 (R): C 175.008 175.008 174.792 0.216 RESID 102 (R): CA 54.850 54.850 54.598 0.252 RESID 102 (R): CB 32.335 32.335 31.627 0.708 RESID 102 (R): H 8.112 8.112 8.499 -0.387 RESID 103 (A): N 123.373 123.373 126.515 -3.142 RESID 103 (A): HA 4.599 4.599 4.773 -0.174 RESID 103 (A): C 176.137 176.137 175.744 0.393 RESID 103 (A): CA 52.049 52.049 50.626 1.423 RESID 103 (A): CB 21.835 21.835 20.669 1.166 RESID 103 (A): H 8.129 8.129 8.529 -0.400 RESID 104 (Q): N 120.352 120.352 119.102 1.250 RESID 104 (Q): HA 3.802 3.802 4.442 -0.640 RESID 104 (Q): C 175.032 175.032 175.968 -0.936 RESID 104 (Q): CA 56.385 56.385 55.772 0.613 RESID 104 (Q): CB 25.801 25.801 27.251 -1.450 RESID 104 (Q): H 9.312 9.312 8.586 0.726 RESID 105 (G): N 105.580 105.580 112.704 -7.124 RESID 105 (G): C 173.414 173.414 173.686 -0.272 RESID 105 (G): CA 45.475 45.475 45.104 0.371 RESID 105 (G): H 8.493 8.493 8.387 0.106 RESID 106 (N): N 120.347 120.347 118.808 1.539 RESID 106 (N): HA 4.820 4.820 4.892 -0.072 RESID 106 (N): C 174.060 174.060 172.589 1.471 RESID 106 (N): CA 51.777 51.777 52.475 -0.698 RESID 106 (N): CB 41.604 41.604 41.143 0.461 RESID 106 (N): H 8.085 8.085 7.854 0.231 RESID 107 (V): N 118.992 118.992 119.004 -0.012 RESID 107 (V): HA 4.774 4.774 4.162 0.612 RESID 107 (V): C 173.066 173.066 173.084 -0.018 RESID 107 (V): CA 60.576 60.576 60.282 0.294 RESID 107 (V): CB 34.475 34.475 33.747 0.728 RESID 107 (V): H 8.207 8.207 8.198 0.009 RESID 108 (Y): N 121.397 121.397 123.201 -1.804 RESID 108 (Y): HA 5.930 5.930 4.960 0.970 RESID 108 (Y): C 177.709 177.709 175.923 1.786 RESID 108 (Y): CA 56.002 56.002 55.474 0.528 RESID 108 (Y): CB 42.938 42.938 40.923 2.015 RESID 108 (Y): H 8.681 8.681 8.705 -0.024 RESID 109 (H): N 120.399 120.399 117.751 2.648 RESID 109 (H): HA 4.757 4.757 4.763 -0.005 RESID 109 (H): C 178.297 178.297 175.796 2.501 RESID 109 (H): CA 59.269 59.269 55.491 3.778 RESID 109 (H): CB 31.439 31.439 31.451 -0.012 RESID 109 (H): H 8.681 8.681 8.713 -0.032 RESID 110 (L): N 124.629 124.629 120.001 4.628 RESID 110 (L): HA 3.882 3.882 4.408 -0.526 RESID 110 (L): C 180.956 180.956 177.848 3.108 RESID 110 (L): CA 60.072 60.072 56.902 3.170 RESID 110 (L): CB 40.482 40.482 42.444 -1.962 RESID 110 (L): H 8.924 8.924 8.854 0.070 RESID 111 (K): N 112.542 112.542 118.577 -6.035 RESID 111 (K): HA 3.996 3.996 4.169 -0.173 RESID 111 (K): C 176.711 176.711 177.044 -0.333 RESID 111 (K): CA 57.937 57.937 58.539 -0.602 RESID 111 (K): CB 31.709 31.709 31.504 0.205 RESID 111 (K): H 8.586 8.586 8.412 0.174 RESID 112 (C): N 117.897 117.897 115.552 2.345 RESID 112 (C): HA 4.392 4.392 4.561 -0.169 RESID 112 (C): C 173.923 173.923 175.902 -1.979 RESID 112 (C): CA 60.255 60.255 58.492 1.763 RESID 112 (C): CB 31.434 31.434 26.278 5.156 RESID 112 (C): H 7.439 7.439 8.252 -0.813 RESID 113 (F): N 126.150 126.150 125.116 1.034 RESID 113 (F): HA 4.081 4.081 4.302 -0.221 RESID 113 (F): C 172.777 172.777 174.291 -1.514 RESID 113 (F): CA 57.131 57.131 56.766 0.365 RESID 113 (F): CB 36.809 36.809 37.093 -0.284 RESID 113 (F): H 7.467 7.467 8.111 -0.644 RESID 114 (T): N 112.302 112.302 114.772 -2.470 RESID 114 (T): HA 4.577 4.577 4.762 -0.185 RESID 114 (T): C 172.592 172.592 173.012 -0.420 RESID 114 (T): CA 57.922 57.922 59.560 -1.638 RESID 114 (T): CB 72.187 72.187 71.749 0.438 RESID 114 (T): H 6.895 6.895 7.769 -0.874 RESID 115 (C): N 121.388 121.388 120.744 0.644 RESID 115 (C): HA 3.790 3.790 4.327 -0.537 RESID 115 (C): C 177.309 177.309 176.250 1.059 RESID 115 (C): CA 59.284 59.284 59.605 -0.320 RESID 115 (C): CB 31.621 31.621 28.980 2.641 RESID 115 (C): H 7.981 7.981 8.592 -0.611 RESID 116 (S): N 127.333 127.333 122.871 4.462 RESID 116 (S): HA 4.066 4.066 4.582 -0.516 RESID 116 (S): C 174.522 174.522 174.956 -0.434 RESID 116 (S): CA 61.507 61.507 60.806 0.701 RESID 116 (S): CB 63.619 63.619 63.339 0.280 RESID 116 (S): H 9.064 9.064 8.966 0.098 RESID 117 (T): N 121.020 121.020 116.538 4.482 RESID 117 (T): HA 4.384 4.384 4.502 -0.118 RESID 117 (T): C 174.713 174.713 175.282 -0.569 RESID 117 (T): CA 65.378 65.378 64.551 0.827 RESID 117 (T): CB 69.656 69.656 70.082 -0.426 RESID 117 (T): H 8.939 8.939 8.168 0.771 RESID 118 (C): N 120.215 120.215 117.464 2.751 RESID 118 (C): HA 4.348 4.348 4.986 -0.638 RESID 118 (C): C 176.041 176.041 173.620 2.421 RESID 118 (C): CA 59.487 59.487 57.371 2.116 RESID 118 (C): CB 29.824 29.824 28.735 1.089 RESID 118 (C): H 8.180 8.180 7.919 0.261 RESID 119 (R): N 114.664 114.664 117.529 -2.865 RESID 119 (R): HA 4.111 4.111 4.086 0.025 RESID 119 (R): C 174.910 174.910 174.832 0.078 RESID 119 (R): CA 57.573 57.573 57.105 0.468 RESID 119 (R): CB 26.358 26.358 27.380 -1.022 RESID 119 (R): H 7.545 7.545 8.045 -0.500 RESID 120 (N): N 118.962 118.962 117.847 1.115 RESID 120 (N): HA 4.752 4.752 4.503 0.249 RESID 120 (N): C 175.950 175.950 175.756 0.194 RESID 120 (N): CA 53.504 53.504 53.501 0.004 RESID 120 (N): CB 39.298 39.298 39.179 0.119 RESID 120 (N): H 8.232 8.232 8.092 0.140 RESID 121 (R): N 122.104 122.104 126.508 -4.404 RESID 121 (R): HA 3.985 3.985 4.439 -0.454 RESID 121 (R): C 175.638 175.638 175.954 -0.316 RESID 121 (R): CA 57.184 57.184 56.212 0.972 RESID 121 (R): CB 30.567 30.567 30.280 0.287 RESID 121 (R): H 8.603 8.603 8.506 0.097 RESID 122 (L): N 127.225 127.225 127.495 -0.270 RESID 122 (L): HA 4.529 4.529 4.323 0.206 RESID 122 (L): C 175.345 175.345 176.254 -0.909 RESID 122 (L): CA 53.827 53.827 54.962 -1.135 RESID 122 (L): CB 41.572 41.572 42.488 -0.916 RESID 122 (L): H 8.094 8.094 7.917 0.177 RESID 123 (V): N 121.030 121.030 114.971 6.059 RESID 123 (V): HA 4.475 4.475 4.587 -0.112 RESID 123 (V): C 173.190 173.190 173.896 -0.706 RESID 123 (V): CA 59.031 59.031 58.381 0.650 RESID 123 (V): CB 31.454 31.454 34.218 -2.764 RESID 123 (V): H 8.416 8.416 7.998 0.418 RESID 124 (P): HA 3.640 3.640 3.841 -0.201 RESID 124 (P): C 177.425 177.425 176.775 0.650 RESID 124 (P): CA 64.032 64.032 63.461 0.571 RESID 124 (P): CB 31.235 31.235 29.752 1.483 RESID 125 (G): N 113.120 113.120 113.742 -0.622 RESID 125 (G): C 174.384 174.384 174.035 0.349 RESID 125 (G): CA 45.103 45.103 44.996 0.107 RESID 125 (G): H 8.574 8.574 8.555 0.019 RESID 126 (D): N 122.488 122.488 121.376 1.112 RESID 126 (D): HA 4.723 4.723 4.963 -0.240 RESID 126 (D): C 176.558 176.558 174.852 1.706 RESID 126 (D): CA 54.324 54.324 53.033 1.291 RESID 126 (D): CB 41.602 41.602 42.109 -0.507 RESID 126 (D): H 8.476 8.476 7.991 0.485 RESID 127 (R): N 122.074 122.074 118.022 4.052 RESID 127 (R): HA 5.047 5.047 5.293 -0.246 RESID 127 (R): C 175.671 175.671 174.484 1.187 RESID 127 (R): CA 55.559 55.559 54.913 0.646 RESID 127 (R): CB 30.862 30.862 33.539 -2.677 RESID 127 (R): H 8.697 8.697 8.257 0.440 RESID 128 (F): N 120.179 120.179 119.577 0.602 RESID 128 (F): HA 5.194 5.194 4.745 0.449 RESID 128 (F): C 171.304 171.304 172.690 -1.386 RESID 128 (F): CA 55.427 55.427 56.212 -0.785 RESID 128 (F): CB 43.513 43.513 41.736 1.777 RESID 128 (F): H 8.869 8.869 9.029 -0.160 RESID 129 (H): N 118.586 118.586 122.571 -3.985 RESID 129 (H): HA 4.681 4.681 4.744 -0.063 RESID 129 (H): C 173.764 173.764 173.444 0.320 RESID 129 (H): CA 54.810 54.810 54.866 -0.056 RESID 129 (H): CB 34.983 34.983 32.422 2.561 RESID 129 (H): H 9.292 9.292 8.846 0.446 RESID 130 (Y): N 125.995 125.995 127.457 -1.462 RESID 130 (Y): HA 5.719 5.719 5.457 0.262 RESID 130 (Y): C 174.625 174.625 174.307 0.318 RESID 130 (Y): CA 56.182 56.182 56.340 -0.158 RESID 130 (Y): CB 40.279 40.279 39.336 0.943 RESID 130 (Y): H 8.865 8.865 8.589 0.276 RESID 131 (I): N 126.610 126.610 126.032 0.578 RESID 131 (I): HA 4.323 4.323 4.208 0.115 RESID 131 (I): C 175.516 175.516 175.573 -0.057 RESID 131 (I): CA 59.727 59.727 60.456 -0.729 RESID 131 (I): CB 41.170 41.170 39.450 1.720 RESID 131 (I): H 8.889 8.889 8.365 0.524 RESID 132 (N): N 126.614 126.614 126.083 0.531 RESID 132 (N): HA 4.361 4.361 4.412 -0.051 RESID 132 (N): C 175.421 175.421 175.730 -0.309 RESID 132 (N): CA 53.933 53.933 53.299 0.634 RESID 132 (N): CB 37.340 37.340 37.718 -0.378 RESID 132 (N): H 9.375 9.375 9.080 0.295 RESID 133 (G): N 102.667 102.667 102.680 -0.013 RESID 133 (G): C 173.969 173.969 173.104 0.865 RESID 133 (G): CA 45.395 45.395 45.291 0.104 RESID 133 (G): H 7.417 7.417 8.102 -0.685 RESID 134 (S): N 117.123 117.123 113.890 3.233 RESID 134 (S): HA 4.743 4.743 4.536 0.207 RESID 134 (S): C 170.825 170.825 172.777 -1.952 RESID 134 (S): CA 57.754 57.754 57.147 0.607 RESID 134 (S): CB 66.060 66.060 65.581 0.479 RESID 134 (S): H 7.639 7.639 7.156 0.483 RESID 135 (L): N 122.242 122.242 124.947 -2.705 RESID 135 (L): HA 5.214 5.214 4.976 0.238 RESID 135 (L): C 177.735 177.735 175.698 2.037 RESID 135 (L): CA 53.429 53.429 54.557 -1.129 RESID 135 (L): CB 44.685 44.685 42.173 2.512 RESID 135 (L): H 8.236 8.236 8.273 -0.037 RESID 136 (F): N 118.689 118.689 121.480 -2.791 RESID 136 (F): HA 5.990 5.990 5.077 0.913 RESID 136 (F): C 175.971 175.971 175.043 0.928 RESID 136 (F): CA 56.904 56.904 56.357 0.547 RESID 136 (F): CB 44.329 44.329 43.646 0.683 RESID 136 (F): H 9.221 9.221 9.059 0.162 RESID 137 (C): N 121.328 121.328 118.098 3.230 RESID 137 (C): HA 4.966 4.966 5.097 -0.131 RESID 137 (C): C 175.030 175.030 174.849 0.181 RESID 137 (C): CA 57.553 57.553 56.626 0.927 RESID 137 (C): CB 30.225 30.225 31.138 -0.913 RESID 137 (C): H 9.716 9.716 9.185 0.531 RESID 138 (E): N 118.055 118.055 119.863 -1.808 RESID 138 (E): HA 4.143 4.143 4.303 -0.160 RESID 138 (E): C 178.535 178.535 177.862 0.673 RESID 138 (E): CA 59.569 59.569 59.108 0.461 RESID 138 (E): CB 29.895 29.895 29.651 0.244 RESID 138 (E): H 8.476 8.476 8.822 -0.345 RESID 139 (H): N 117.190 117.190 118.332 -1.142 RESID 139 (H): HA 4.430 4.430 4.394 0.036 RESID 139 (H): C 175.584 175.584 176.212 -0.628 RESID 139 (H): CA 58.130 58.130 58.757 -0.627 RESID 139 (H): CB 28.946 28.946 30.408 -1.462 RESID 139 (H): H 8.365 8.365 7.868 0.497 RESID 140 (D): N 118.373 118.373 117.143 1.230 RESID 140 (D): HA 4.956 4.956 4.527 0.429 RESID 140 (D): C 174.258 174.258 176.505 -2.247 RESID 140 (D): CA 54.319 54.319 54.717 -0.398 RESID 140 (D): CB 42.317 42.317 41.616 0.701 RESID 140 (D): H 8.082 8.082 8.113 -0.031 RESID 141 (R): N 121.880 121.880 120.640 1.240 RESID 141 (R): HA 3.616 3.616 3.729 -0.113 RESID 141 (R): C 173.939 173.939 173.580 0.359 RESID 141 (R): CA 54.722 54.722 55.712 -0.990 RESID 141 (R): CB 29.423 29.423 28.952 0.471 RESID 141 (R): H 7.120 7.120 7.862 -0.742 RESID 142 (P): HA 4.250 4.250 4.246 0.004 RESID 142 (P): C 176.688 176.688 176.906 -0.218 RESID 142 (P): CA 62.699 62.699 62.903 -0.204 RESID 142 (P): CB 31.249 31.249 31.028 0.221 RESID 143 (T): N 115.472 115.472 118.317 -2.845 RESID 143 (T): HA 3.924 3.924 4.249 -0.325 RESID 143 (T): C 174.890 174.890 175.177 -0.287 RESID 143 (T): CA 63.099 63.099 63.304 -0.205 RESID 143 (T): CB 69.197 69.197 68.393 0.804 RESID 143 (T): H 8.015 8.015 8.058 -0.043 RESID 144 (A): N 124.502 124.502 122.988 1.514 RESID 144 (A): HA 4.200 4.200 4.347 -0.147 RESID 144 (A): C 177.656 177.656 177.669 -0.013 RESID 144 (A): CA 52.807 52.807 53.556 -0.749 RESID 144 (A): CB 19.005 19.005 18.444 0.561 RESID 144 (A): H 8.130 8.130 8.134 -0.004 RESID 145 (L): N 119.506 119.506 117.594 1.912 RESID 145 (L): HA 4.276 4.276 4.424 -0.148 RESID 145 (L): C 177.574 177.574 177.093 0.481 RESID 145 (L): CA 55.067 55.067 55.537 -0.470 RESID 145 (L): CB 42.231 42.231 43.694 -1.463 RESID 145 (L): H 7.897 7.897 7.434 0.463 RESID 146 (I): N 120.683 120.683 117.121 3.562 RESID 146 (I): HA 4.055 4.055 4.103 -0.048 RESID 146 (I): C 176.259 176.259 175.627 0.632 RESID 146 (I): CA 61.486 61.486 60.899 0.587 RESID 146 (I): CB 38.629 38.629 37.904 0.725 RESID 146 (I): H 7.842 7.842 7.380 0.462 RESID 405 (A): N 133.214 133.214 122.355 10.859 RESID 405 (A): HA 4.471 4.471 4.553 -0.082 RESID 405 (A): CA 50.818 50.818 52.273 -1.455 RESID 405 (A): CB 17.047 17.047 19.441 -2.394 RESID 405 (A): H 9.651 9.651 7.983 1.668 RESID 406 (P): HA 4.587 4.587 4.502 0.085 RESID 406 (P): C 174.175 174.175 175.885 -1.710 RESID 406 (P): CA 61.942 61.942 63.133 -1.191 RESID 406 (P): CB 32.989 32.989 31.862 1.127 RESID 407 (F): N 113.077 113.077 114.636 -1.559 RESID 407 (F): HA 4.504 4.504 4.238 0.266 RESID 407 (F): C 174.954 174.954 173.253 1.701 RESID 407 (F): CA 57.263 57.263 57.319 -0.056 RESID 407 (F): CB 38.318 38.318 38.913 -0.596 RESID 407 (F): H 7.899 7.899 7.454 0.445 RESID 408 (P): HA 4.753 4.753 4.570 0.183 RESID 408 (P): C 175.865 175.865 175.626 0.239 RESID 408 (P): CA 62.926 62.926 63.099 -0.173 RESID 408 (P): CB 33.457 33.457 31.938 1.519 RESID 409 (E): N 119.349 119.349 124.301 -4.952 RESID 409 (E): HA 4.723 4.723 4.627 0.096 RESID 409 (E): C 174.291 174.291 174.781 -0.490 RESID 409 (E): CA 54.180 54.180 54.677 -0.497 RESID 409 (E): CB 34.429 34.429 34.404 0.025 RESID 409 (E): H 8.813 8.813 8.936 -0.123 RESID 410 (A): N 124.017 124.017 121.275 2.742 RESID 410 (A): HA 4.331 4.331 4.802 -0.471 RESID 410 (A): C 178.181 178.181 176.624 1.557 RESID 410 (A): CA 52.241 52.241 51.618 0.623 RESID 410 (A): CB 19.102 19.102 20.705 -1.603 RESID 410 (A): H 8.562 8.562 8.517 0.045 RESID 411 (A): N 124.837 124.837 127.087 -2.250 RESID 411 (A): HA 3.929 3.929 4.303 -0.374 RESID 411 (A): C 178.042 178.042 176.841 1.201 RESID 411 (A): CA 54.247 54.247 52.701 1.546 RESID 411 (A): CB 18.730 18.730 19.053 -0.323 RESID 411 (A): H 8.475 8.475 8.433 0.042 RESID 412 (L): N 119.893 119.893 120.359 -0.466 RESID 412 (L): HA 4.708 4.708 4.766 -0.058 RESID 412 (L): C 174.281 174.281 174.480 -0.199 RESID 412 (L): CA 52.130 52.130 51.780 0.350 RESID 412 (L): CB 42.645 42.645 43.957 -1.312 RESID 412 (L): H 8.075 8.075 8.018 0.057 RESID 413 (P): HA 4.453 4.453 4.439 0.014 RESID 413 (P): C 177.094 177.094 176.185 0.909 RESID 413 (P): CA 63.001 63.001 63.009 -0.008 RESID 413 (P): CB 32.179 32.179 31.916 0.263 RESID 414 (T): N 114.256 114.256 119.063 -4.807 RESID 414 (T): HA 4.294 4.294 4.169 0.125 RESID 414 (T): C 174.480 174.480 176.108 -1.628 RESID 414 (T): CA 61.757 61.757 63.708 -1.951 RESID 414 (T): CB 69.712 69.712 69.419 0.293 RESID 414 (T): H 8.177 8.177 8.226 -0.049 RESID 415 (S): N 117.918 117.918 121.977 -4.059 RESID 415 (S): HA 4.424 4.424 4.412 0.012 RESID 415 (S): C 173.689 173.689 173.680 0.009 RESID 415 (S): CA 58.072 58.072 58.479 -0.407 RESID 415 (S): CB 63.852 63.852 62.129 1.723 RESID 415 (S): H 8.193 8.193 8.777 -0.584 RESID 416 (H): N 121.537 121.537 125.957 -4.420 RESID 416 (H): HA 4.942 4.942 4.909 0.033 RESID 416 (H): C 172.547 172.547 174.756 -2.209 RESID 416 (H): CA 53.702 53.702 54.277 -0.575 RESID 416 (H): CB 29.462 29.462 30.552 -1.090 RESID 416 (H): H 8.373 8.373 8.123 0.250 RESID 417 (P): HA 4.421 4.421 4.422 -0.001 RESID 417 (P): C 176.060 176.060 176.754 -0.694 RESID 417 (P): CA 63.448 63.448 63.238 0.210 RESID 417 (P): CB 32.159 32.159 32.698 -0.539 RESID 902 (G): N 108.524 108.524 111.140 -2.616 RESID 902 (G): CA 45.359 45.359 44.678 0.681 RESID 902 (G): H 8.196 8.196 7.941 0.255 RESID 903 (S): N 115.821 115.821 121.042 -5.221 RESID 903 (S): HA 4.403 4.403 4.462 -0.059 RESID 903 (S): CA 58.602 58.602 57.833 0.769 RESID 903 (S): CB 63.762 63.762 61.956 1.806 RESID 903 (S): H 8.354 8.354 8.380 -0.026 RESID 904 (G): N 110.847 110.847 112.835 -1.988 RESID 904 (G): C 174.889 174.889 174.306 0.583 RESID 904 (G): CA 45.594 45.594 45.711 -0.117 RESID 904 (G): H 8.558 8.558 8.527 0.031 RESID 905 (G): N 108.922 108.922 112.204 -3.282 RESID 905 (G): C 174.452 174.452 173.133 1.319 RESID 905 (G): CA 45.549 45.549 44.918 0.631 RESID 905 (G): H 8.307 8.307 8.081 0.226 RESID 906 (S): N 115.224 115.224 117.996 -2.772 RESID 906 (S): HA 4.552 4.552 4.668 -0.116 RESID 906 (S): C 175.108 175.108 173.733 1.375 RESID 906 (S): CA 58.647 58.647 57.903 0.744 RESID 906 (S): CB 64.091 64.091 66.335 -2.244 RESID 906 (S): H 8.362 8.362 8.229 0.133 RESID 907 (G): N 110.875 110.875 109.974 0.901 RESID 907 (G): C 173.335 173.335 173.026 0.309 RESID 907 (G): CA 45.010 45.010 44.650 0.360 RESID 907 (G): H 8.437 8.437 8.243 0.194 N HA C CA CB H RESID 79 (R): 2.672 -0.293 0.445 0.173 0.239 0.298 RESID 80 (L): 8.363 -0.483 1.144 1.401 -1.539 0.848 RESID 81 (F): 1.418 0.010 0.289 -2.007 0.138 -0.512 RESID 82 (G): 4.679 ----- 1.262 0.332 ----- 0.454 RESID 83 (N): 2.975 -0.123 -0.662 0.157 -0.595 0.420 RESID 84 (S): -0.122 ----- ----- -0.912 0.336 -0.056 RESID 85 (G): 0.978 ----- 0.666 0.101 ----- 0.576 RESID 86 (A): -1.965 -0.905 -1.159 0.328 -0.903 -0.753 RESID 87 (C): -0.348 -0.638 1.374 0.254 3.139 -0.864 RESID 88 (S): 4.126 -0.584 -2.930 0.875 0.254 0.666 RESID 89 (A): -0.313 0.355 -0.678 -0.053 2.329 0.909 RESID 90 (C): -2.083 0.611 1.116 -2.071 3.698 -0.076 RESID 91 (G): 7.495 ----- -0.308 1.387 ----- -0.262 RESID 92 (Q): -0.466 0.046 0.029 -0.515 0.310 0.229 RESID 93 (S): 2.832 ----- -1.149 1.145 -0.442 0.176 RESID 94 (I): 3.951 -0.419 ----- -0.215 0.420 0.200 RESID 95 (P): ----- -0.280 -0.297 1.163 -0.078 ----- RESID 96 (A): -1.099 -0.255 -0.574 0.724 0.178 0.110 RESID 97 (S): -5.570 -0.171 0.655 -0.531 -0.192 -0.264 RESID 98 (E): 2.220 -0.161 0.240 0.992 0.864 -0.332 RESID 99 (L): -3.829 0.165 -0.252 -0.778 0.986 -0.358 RESID 100 (V): -2.856 0.355 1.577 0.146 1.212 -0.115 RESID 101 (M): -4.548 0.022 0.613 -1.524 0.654 0.328 RESID 102 (R): -1.183 0.584 0.216 0.252 0.708 -0.387 RESID 103 (A): -3.142 -0.174 0.393 1.423 1.166 -0.400 RESID 104 (Q): 1.250 -0.640 -0.936 0.613 -1.450 0.726 RESID 105 (G): -7.124 ----- -0.272 0.371 ----- 0.106 RESID 106 (N): 1.539 -0.072 1.471 -0.698 0.461 0.231 RESID 107 (V): -0.012 0.612 -0.018 0.294 0.728 0.009 RESID 108 (Y): -1.804 0.970 1.786 0.528 2.015 -0.024 RESID 109 (H): 2.648 -0.005 2.501 3.778 -0.012 -0.032 RESID 110 (L): 4.628 -0.526 3.108 3.170 -1.962 0.070 RESID 111 (K): -6.035 -0.173 -0.333 -0.602 0.205 0.174 RESID 112 (C): 2.345 -0.169 -1.979 1.763 5.156 -0.813 RESID 113 (F): 1.034 -0.221 -1.514 0.365 -0.284 -0.644 RESID 114 (T): -2.470 -0.185 -0.420 -1.638 0.438 -0.874 RESID 115 (C): 0.644 -0.537 1.059 -0.320 2.641 -0.611 RESID 116 (S): 4.462 -0.516 -0.434 0.701 0.280 0.098 RESID 117 (T): 4.482 -0.118 -0.569 0.827 -0.426 0.771 RESID 118 (C): 2.751 -0.638 2.421 2.116 1.089 0.261 RESID 119 (R): -2.865 0.025 0.078 0.468 -1.022 -0.500 RESID 120 (N): 1.115 0.249 0.194 0.004 0.119 0.140 RESID 121 (R): -4.404 -0.454 -0.316 0.972 0.287 0.097 RESID 122 (L): -0.270 0.206 -0.909 -1.135 -0.916 0.177 RESID 123 (V): 6.059 -0.112 -0.706 0.650 -2.764 0.418 RESID 124 (P): ----- -0.201 0.650 0.571 1.483 ----- RESID 125 (G): -0.622 ----- 0.349 0.107 ----- 0.019 RESID 126 (D): 1.112 -0.240 1.706 1.291 -0.507 0.485 RESID 127 (R): 4.052 -0.246 1.187 0.646 -2.677 0.440 RESID 128 (F): 0.602 0.449 -1.386 -0.785 1.777 -0.160 RESID 129 (H): -3.985 -0.063 0.320 -0.056 2.561 0.446 RESID 130 (Y): -1.462 0.262 0.318 -0.158 0.943 0.276 RESID 131 (I): 0.578 0.115 -0.057 -0.729 1.720 0.524 RESID 132 (N): 0.531 -0.051 -0.309 0.634 -0.378 0.295 RESID 133 (G): -0.013 ----- 0.865 0.104 ----- -0.685 RESID 134 (S): 3.233 0.207 -1.952 0.607 0.479 0.483 RESID 135 (L): -2.705 0.238 2.037 -1.129 2.512 -0.037 RESID 136 (F): -2.791 0.913 0.928 0.547 0.683 0.162 RESID 137 (C): 3.230 -0.131 0.181 0.927 -0.913 0.531 RESID 138 (E): -1.808 -0.160 0.673 0.461 0.244 -0.345 RESID 139 (H): -1.142 0.036 -0.628 -0.627 -1.462 0.497 RESID 140 (D): 1.230 0.429 -2.247 -0.398 0.701 -0.031 RESID 141 (R): 1.240 -0.113 0.359 -0.990 0.471 -0.742 RESID 142 (P): ----- 0.004 -0.218 -0.204 0.221 ----- RESID 143 (T): -2.845 -0.325 -0.287 -0.205 0.804 -0.043 RESID 144 (A): 1.514 -0.147 -0.013 -0.749 0.561 -0.004 RESID 145 (L): 1.912 -0.148 0.481 -0.470 -1.463 0.463 RESID 146 (I): 3.562 -0.048 0.632 0.587 0.725 0.462 RESID 405 (A): 10.859 -0.082 ----- -1.455 -2.394 1.668 RESID 406 (P): ----- 0.085 -1.710 -1.191 1.127 ----- RESID 407 (F): -1.559 0.266 1.701 -0.056 -0.596 0.445 RESID 408 (P): ----- 0.183 0.239 -0.173 1.519 ----- RESID 409 (E): -4.952 0.096 -0.490 -0.497 0.025 -0.123 RESID 410 (A): 2.742 -0.471 1.557 0.623 -1.603 0.045 RESID 411 (A): -2.250 -0.374 1.201 1.546 -0.323 0.042 RESID 412 (L): -0.466 -0.058 -0.199 0.350 -1.312 0.057 RESID 413 (P): ----- 0.014 0.909 -0.008 0.263 ----- RESID 414 (T): -4.807 0.125 -1.628 -1.951 0.293 -0.049 RESID 415 (S): -4.059 0.012 0.009 -0.407 1.723 -0.584 RESID 416 (H): -4.420 0.033 -2.209 -0.575 -1.090 0.250 RESID 417 (P): ----- -0.001 -0.694 0.210 -0.539 ----- RESID 902 (G): -2.616 ----- ----- 0.681 ----- 0.255 RESID 903 (S): -5.221 -0.059 ----- 0.769 1.806 -0.026 RESID 904 (G): -1.988 ----- 0.583 -0.117 ----- 0.031 RESID 905 (G): -3.282 ----- 1.319 0.631 ----- 0.226 RESID 906 (S): -2.772 -0.116 1.375 0.744 -2.244 0.133 RESID 907 (G): 0.901 ----- 0.309 0.360 ----- 0.194 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 81 Average Difference: -0.047 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 94 Average Difference: 0.042 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 83 Average Difference: -0.143 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 88 Average Difference: -0.141 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 78 Average Difference: -0.318 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 81 Average Difference: -0.075 +/- 0.446 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 119.296 5.119 RESID 78 (I): HA 4.042 4.042 4.592 -0.550 RESID 78 (I): C 175.260 175.260 175.361 -0.101 RESID 78 (I): CA 60.727 60.727 61.391 -0.664 RESID 78 (I): CB 38.922 38.922 37.856 1.066 RESID 78 (I): H 8.025 8.025 7.880 0.145 RESID 79 (R): N 125.999 125.999 126.735 -0.736 RESID 79 (R): HA 4.215 4.215 4.412 -0.197 RESID 79 (R): C 175.494 175.494 175.254 0.240 RESID 79 (R): CA 55.856 55.856 56.485 -0.629 RESID 79 (R): CB 30.774 30.774 31.585 -0.812 RESID 79 (R): H 8.249 8.249 8.810 -0.561 RESID 80 (L): N 124.427 124.427 115.974 8.453 RESID 80 (L): HA 4.292 4.292 4.905 -0.613 RESID 80 (L): C 176.785 176.785 176.224 0.561 RESID 80 (L): CA 54.820 54.820 53.625 1.195 RESID 80 (L): CB 42.520 42.520 44.043 -1.523 RESID 80 (L): H 8.190 8.190 7.675 0.515 RESID 81 (F): N 120.462 120.462 121.358 -0.896 RESID 81 (F): HA 4.624 4.624 4.572 0.052 RESID 81 (F): C 176.212 176.212 175.667 0.545 RESID 81 (F): CA 57.570 57.570 58.172 -0.602 RESID 81 (F): CB 39.802 39.802 37.030 2.772 RESID 81 (F): H 8.244 8.244 8.634 -0.390 RESID 82 (G): N 110.003 110.003 113.836 -3.833 RESID 82 (G): C 173.730 173.730 172.806 0.924 RESID 82 (G): CA 45.415 45.415 45.287 0.128 RESID 82 (G): H 8.351 8.351 7.958 0.393 RESID 83 (N): N 118.840 118.840 119.587 -0.747 RESID 83 (N): HA 4.794 4.794 5.109 -0.315 RESID 83 (N): C 175.312 175.312 174.312 1.000 RESID 83 (N): CA 52.996 52.996 52.500 0.496 RESID 83 (N): CB 39.137 39.137 39.330 -0.192 RESID 83 (N): H 8.325 8.325 8.648 -0.323 RESID 84 (S): N 116.555 116.555 115.760 0.795 RESID 84 (S): CA 58.823 58.823 58.389 0.434 RESID 84 (S): CB 63.887 63.887 64.455 -0.568 RESID 84 (S): H 8.463 8.463 7.913 0.550 RESID 85 (G): N 109.826 109.826 109.955 -0.129 RESID 85 (G): C 172.709 172.709 172.518 0.191 RESID 85 (G): CA 45.153 45.153 44.655 0.498 RESID 85 (G): H 8.341 8.341 7.959 0.382 RESID 86 (A): N 122.100 122.100 127.048 -4.948 RESID 86 (A): HA 4.447 4.447 4.975 -0.528 RESID 86 (A): C 175.383 175.383 175.367 0.016 RESID 86 (A): CA 50.523 50.523 50.242 0.281 RESID 86 (A): CB 20.712 20.712 21.764 -1.052 RESID 86 (A): H 7.703 7.703 8.069 -0.366 RESID 87 (C): N 121.922 121.922 119.079 2.843 RESID 87 (C): HA 4.197 4.197 4.437 -0.240 RESID 87 (C): C 178.454 178.454 176.341 2.113 RESID 87 (C): CA 58.515 58.515 58.072 0.443 RESID 87 (C): CB 31.600 31.600 29.311 2.289 RESID 87 (C): H 7.968 7.968 8.358 -0.390 RESID 88 (S): N 126.804 126.804 121.442 5.362 RESID 88 (S): HA 4.174 4.174 4.394 -0.220 RESID 88 (S): C 173.647 173.647 175.031 -1.384 RESID 88 (S): CA 62.158 62.158 60.765 1.393 RESID 88 (S): CB 63.401 63.401 62.932 0.469 RESID 88 (S): H 9.202 9.202 8.478 0.724 RESID 89 (A): N 123.763 123.763 123.736 0.027 RESID 89 (A): HA 4.836 4.836 4.708 0.128 RESID 89 (A): C 178.007 178.007 178.283 -0.276 RESID 89 (A): CA 53.933 53.933 53.442 0.491 RESID 89 (A): CB 21.245 21.245 19.101 2.144 RESID 89 (A): H 8.964 8.964 7.793 1.171 RESID 90 (C): N 115.099 115.099 117.785 -2.686 RESID 90 (C): HA 5.032 5.032 4.561 0.471 RESID 90 (C): C 177.164 177.164 176.381 0.783 RESID 90 (C): CA 58.754 58.754 59.958 -1.204 RESID 90 (C): CB 31.688 31.688 28.532 3.156 RESID 90 (C): H 8.078 8.078 8.050 0.028 RESID 91 (G): N 112.869 112.869 105.528 7.341 RESID 91 (G): C 173.725 173.725 173.689 0.036 RESID 91 (G): CA 46.303 46.303 45.272 1.031 RESID 91 (G): H 7.996 7.996 8.300 -0.304 RESID 92 (Q): N 119.848 119.848 119.708 0.140 RESID 92 (Q): HA 4.575 4.575 4.448 0.127 RESID 92 (Q): C 176.015 176.015 176.469 -0.454 RESID 92 (Q): CA 54.954 54.954 55.733 -0.779 RESID 92 (Q): CB 30.026 30.026 29.683 0.343 RESID 92 (Q): H 8.341 8.341 8.086 0.255 RESID 93 (S): N 116.734 116.734 118.073 -1.339 RESID 93 (S): C 173.776 173.776 174.916 -1.140 RESID 93 (S): CA 59.491 59.491 59.483 0.008 RESID 93 (S): CB 63.707 63.707 63.835 -0.128 RESID 93 (S): H 8.656 8.656 8.780 -0.124 RESID 94 (I): N 126.045 126.045 124.710 1.335 RESID 94 (I): HA 4.342 4.342 4.516 -0.174 RESID 94 (I): CA 58.525 58.525 59.269 -0.744 RESID 94 (I): CB 39.907 39.907 39.062 0.845 RESID 94 (I): H 8.281 8.281 8.638 -0.357 RESID 95 (P): HA 4.473 4.473 4.588 -0.115 RESID 95 (P): C 176.605 176.605 176.893 -0.288 RESID 95 (P): CA 62.852 62.852 62.212 0.640 RESID 95 (P): CB 32.791 32.791 32.345 0.446 RESID 96 (A): N 122.591 122.591 126.180 -3.589 RESID 96 (A): HA 4.000 4.000 4.262 -0.262 RESID 96 (A): C 177.763 177.763 177.316 0.447 RESID 96 (A): CA 54.605 54.605 53.785 0.820 RESID 96 (A): CB 19.106 19.106 18.355 0.751 RESID 96 (A): H 8.400 8.400 8.508 -0.108 RESID 97 (S): N 107.288 107.288 112.395 -5.107 RESID 97 (S): HA 4.270 4.270 4.640 -0.370 RESID 97 (S): C 174.625 174.625 173.742 0.883 RESID 97 (S): CA 58.532 58.532 58.322 0.210 RESID 97 (S): CB 63.538 63.538 63.523 0.015 RESID 97 (S): H 7.796 7.796 8.157 -0.361 RESID 98 (E): N 124.231 124.231 121.676 2.555 RESID 98 (E): HA 4.257 4.257 4.597 -0.340 RESID 98 (E): C 175.476 175.476 174.485 0.991 RESID 98 (E): CA 56.521 56.521 55.222 1.299 RESID 98 (E): CB 31.081 31.081 33.764 -2.683 RESID 98 (E): H 7.649 7.649 7.514 0.135 RESID 99 (L): N 122.696 122.696 122.765 -0.069 RESID 99 (L): HA 4.505 4.505 4.814 -0.309 RESID 99 (L): C 176.253 176.253 176.113 0.140 RESID 99 (L): CA 54.635 54.635 53.674 0.961 RESID 99 (L): CB 42.967 42.967 42.592 0.375 RESID 99 (L): H 8.250 8.250 8.435 -0.185 RESID 100 (V): N 112.933 112.933 118.572 -5.639 RESID 100 (V): HA 4.903 4.903 4.498 0.405 RESID 100 (V): C 175.544 175.544 174.460 1.084 RESID 100 (V): CA 58.747 58.747 58.968 -0.221 RESID 100 (V): CB 35.898 35.898 34.911 0.987 RESID 100 (V): H 8.934 8.934 8.804 0.130 RESID 101 (M): N 116.964 116.964 122.416 -5.452 RESID 101 (M): HA 4.676 4.676 4.413 0.263 RESID 101 (M): C 175.197 175.197 174.861 0.336 RESID 101 (M): CA 52.397 52.397 55.535 -3.138 RESID 101 (M): CB 34.490 34.490 34.421 0.069 RESID 101 (M): H 8.299 8.299 8.597 -0.298 RESID 102 (R): N 122.278 122.278 119.055 3.223 RESID 102 (R): HA 5.154 5.154 4.771 0.383 RESID 102 (R): C 175.008 175.008 173.765 1.243 RESID 102 (R): CA 54.850 54.850 54.247 0.603 RESID 102 (R): CB 32.335 32.335 32.764 -0.430 RESID 102 (R): H 8.112 8.112 8.112 0.000 RESID 103 (A): N 123.373 123.373 124.262 -0.889 RESID 103 (A): HA 4.599 4.599 4.724 -0.125 RESID 103 (A): C 176.137 176.137 176.360 -0.223 RESID 103 (A): CA 52.049 52.049 51.300 0.749 RESID 103 (A): CB 21.835 21.835 20.051 1.784 RESID 103 (A): H 8.129 8.129 8.148 -0.019 RESID 104 (Q): N 120.352 120.352 118.545 1.807 RESID 104 (Q): HA 3.802 3.802 4.450 -0.648 RESID 104 (Q): C 175.032 175.032 175.884 -0.852 RESID 104 (Q): CA 56.385 56.385 57.944 -1.560 RESID 104 (Q): CB 25.801 25.801 29.157 -3.356 RESID 104 (Q): H 9.312 9.312 8.885 0.427 RESID 105 (G): N 105.580 105.580 107.714 -2.134 RESID 105 (G): C 173.414 173.414 174.176 -0.762 RESID 105 (G): CA 45.475 45.475 45.280 0.195 RESID 105 (G): H 8.493 8.493 8.093 0.400 RESID 106 (N): N 120.347 120.347 120.155 0.192 RESID 106 (N): HA 4.820 4.820 5.356 -0.536 RESID 106 (N): C 174.060 174.060 173.741 0.319 RESID 106 (N): CA 51.777 51.777 51.930 -0.153 RESID 106 (N): CB 41.604 41.604 41.322 0.282 RESID 106 (N): H 8.085 8.085 7.970 0.115 RESID 107 (V): N 118.992 118.992 115.442 3.550 RESID 107 (V): HA 4.774 4.774 4.178 0.596 RESID 107 (V): C 173.066 173.066 174.324 -1.258 RESID 107 (V): CA 60.576 60.576 61.117 -0.541 RESID 107 (V): CB 34.475 34.475 32.440 2.035 RESID 107 (V): H 8.207 8.207 7.564 0.643 RESID 108 (Y): N 121.397 121.397 121.149 0.248 RESID 108 (Y): HA 5.930 5.930 4.886 1.044 RESID 108 (Y): C 177.709 177.709 175.548 2.161 RESID 108 (Y): CA 56.002 56.002 56.071 -0.069 RESID 108 (Y): CB 42.938 42.938 41.556 1.381 RESID 108 (Y): H 8.681 8.681 8.531 0.150 RESID 109 (H): N 120.399 120.399 117.129 3.270 RESID 109 (H): HA 4.757 4.757 4.723 0.034 RESID 109 (H): C 178.297 178.297 176.254 2.043 RESID 109 (H): CA 59.269 59.269 54.487 4.782 RESID 109 (H): CB 31.439 31.439 31.553 -0.114 RESID 109 (H): H 8.681 8.681 8.737 -0.056 RESID 110 (L): N 124.629 124.629 116.088 8.541 RESID 110 (L): HA 3.882 3.882 4.571 -0.689 RESID 110 (L): C 180.956 180.956 177.764 3.192 RESID 110 (L): CA 60.072 60.072 56.731 3.341 RESID 110 (L): CB 40.482 40.482 42.413 -1.931 RESID 110 (L): H 8.924 8.924 8.541 0.383 RESID 111 (K): N 112.542 112.542 116.559 -4.017 RESID 111 (K): HA 3.996 3.996 4.203 -0.207 RESID 111 (K): C 176.711 176.711 178.033 -1.322 RESID 111 (K): CA 57.937 57.937 58.643 -0.706 RESID 111 (K): CB 31.709 31.709 32.170 -0.461 RESID 111 (K): H 8.586 8.586 7.964 0.622 RESID 112 (C): N 117.897 117.897 115.546 2.351 RESID 112 (C): HA 4.392 4.392 4.610 -0.218 RESID 112 (C): C 173.923 173.923 175.988 -2.065 RESID 112 (C): CA 60.255 60.255 58.791 1.464 RESID 112 (C): CB 31.434 31.434 25.857 5.577 RESID 112 (C): H 7.439 7.439 8.473 -1.034 RESID 113 (F): N 126.150 126.150 124.615 1.535 RESID 113 (F): HA 4.081 4.081 4.406 -0.325 RESID 113 (F): C 172.777 172.777 174.144 -1.367 RESID 113 (F): CA 57.131 57.131 55.826 1.305 RESID 113 (F): CB 36.809 36.809 36.816 -0.007 RESID 113 (F): H 7.467 7.467 8.232 -0.765 RESID 114 (T): N 112.302 112.302 112.533 -0.231 RESID 114 (T): HA 4.577 4.577 4.734 -0.157 RESID 114 (T): C 172.592 172.592 173.051 -0.459 RESID 114 (T): CA 57.922 57.922 59.710 -1.788 RESID 114 (T): CB 72.187 72.187 71.809 0.378 RESID 114 (T): H 6.895 6.895 7.827 -0.932 RESID 115 (C): N 121.388 121.388 122.991 -1.603 RESID 115 (C): HA 3.790 3.790 4.357 -0.567 RESID 115 (C): C 177.309 177.309 176.430 0.879 RESID 115 (C): CA 59.284 59.284 59.571 -0.287 RESID 115 (C): CB 31.621 31.621 28.210 3.411 RESID 115 (C): H 7.981 7.981 8.538 -0.557 RESID 116 (S): N 127.333 127.333 125.262 2.071 RESID 116 (S): HA 4.066 4.066 4.453 -0.387 RESID 116 (S): C 174.522 174.522 174.962 -0.440 RESID 116 (S): CA 61.507 61.507 61.300 0.207 RESID 116 (S): CB 63.619 63.619 63.130 0.489 RESID 116 (S): H 9.064 9.064 9.149 -0.085 RESID 117 (T): N 121.020 121.020 116.875 4.145 RESID 117 (T): HA 4.384 4.384 4.515 -0.131 RESID 117 (T): C 174.713 174.713 175.291 -0.578 RESID 117 (T): CA 65.378 65.378 63.665 1.713 RESID 117 (T): CB 69.656 69.656 69.270 0.385 RESID 117 (T): H 8.939 8.939 8.128 0.811 RESID 118 (C): N 120.215 120.215 117.718 2.497 RESID 118 (C): HA 4.348 4.348 4.840 -0.492 RESID 118 (C): C 176.041 176.041 174.949 1.092 RESID 118 (C): CA 59.487 59.487 57.180 2.307 RESID 118 (C): CB 29.824 29.824 29.451 0.373 RESID 118 (C): H 8.180 8.180 7.657 0.523 RESID 119 (R): N 114.664 114.664 119.215 -4.551 RESID 119 (R): HA 4.111 4.111 4.194 -0.083 RESID 119 (R): C 174.910 174.910 175.013 -0.103 RESID 119 (R): CA 57.573 57.573 56.992 0.581 RESID 119 (R): CB 26.358 26.358 28.534 -2.176 RESID 119 (R): H 7.545 7.545 8.243 -0.698 RESID 120 (N): N 118.962 118.962 118.644 0.318 RESID 120 (N): HA 4.752 4.752 4.535 0.217 RESID 120 (N): C 175.950 175.950 174.934 1.016 RESID 120 (N): CA 53.504 53.504 53.346 0.158 RESID 120 (N): CB 39.298 39.298 39.140 0.158 RESID 120 (N): H 8.232 8.232 7.739 0.493 RESID 121 (R): N 122.104 122.104 127.574 -5.470 RESID 121 (R): HA 3.985 3.985 4.175 -0.190 RESID 121 (R): C 175.638 175.638 176.027 -0.389 RESID 121 (R): CA 57.184 57.184 56.499 0.684 RESID 121 (R): CB 30.567 30.567 30.316 0.251 RESID 121 (R): H 8.603 8.603 8.454 0.149 RESID 122 (L): N 127.225 127.225 128.014 -0.789 RESID 122 (L): HA 4.529 4.529 4.197 0.332 RESID 122 (L): C 175.345 175.345 176.233 -0.888 RESID 122 (L): CA 53.827 53.827 55.388 -1.561 RESID 122 (L): CB 41.572 41.572 41.949 -0.377 RESID 122 (L): H 8.094 8.094 8.022 0.072 RESID 123 (V): N 121.030 121.030 123.542 -2.512 RESID 123 (V): HA 4.475 4.475 4.423 0.052 RESID 123 (V): C 173.190 173.190 173.830 -0.640 RESID 123 (V): CA 59.031 59.031 58.864 0.167 RESID 123 (V): CB 31.454 31.454 33.105 -1.651 RESID 123 (V): H 8.416 8.416 8.477 -0.061 RESID 124 (P): HA 3.640 3.640 4.252 -0.612 RESID 124 (P): C 177.425 177.425 177.361 0.064 RESID 124 (P): CA 64.032 64.032 63.147 0.885 RESID 124 (P): CB 31.235 31.235 29.887 1.348 RESID 125 (G): N 113.120 113.120 114.095 -0.975 RESID 125 (G): C 174.384 174.384 173.853 0.531 RESID 125 (G): CA 45.103 45.103 44.928 0.175 RESID 125 (G): H 8.574 8.574 8.529 0.045 RESID 126 (D): N 122.488 122.488 120.216 2.272 RESID 126 (D): HA 4.723 4.723 4.943 -0.220 RESID 126 (D): C 176.558 176.558 174.917 1.641 RESID 126 (D): CA 54.324 54.324 51.995 2.329 RESID 126 (D): CB 41.602 41.602 42.716 -1.114 RESID 126 (D): H 8.476 8.476 8.272 0.204 RESID 127 (R): N 122.074 122.074 119.453 2.621 RESID 127 (R): HA 5.047 5.047 5.072 -0.025 RESID 127 (R): C 175.671 175.671 175.346 0.325 RESID 127 (R): CA 55.559 55.559 56.949 -1.390 RESID 127 (R): CB 30.862 30.862 30.384 0.478 RESID 127 (R): H 8.697 8.697 8.456 0.241 RESID 128 (F): N 120.179 120.179 121.442 -1.263 RESID 128 (F): HA 5.194 5.194 5.026 0.168 RESID 128 (F): C 171.304 171.304 173.367 -2.063 RESID 128 (F): CA 55.427 55.427 57.147 -1.720 RESID 128 (F): CB 43.513 43.513 42.346 1.167 RESID 128 (F): H 8.869 8.869 8.612 0.257 RESID 129 (H): N 118.586 118.586 117.112 1.474 RESID 129 (H): HA 4.681 4.681 4.363 0.318 RESID 129 (H): C 173.764 173.764 172.595 1.169 RESID 129 (H): CA 54.810 54.810 54.974 -0.164 RESID 129 (H): CB 34.983 34.983 34.626 0.357 RESID 129 (H): H 9.292 9.292 8.560 0.732 RESID 130 (Y): N 125.995 125.995 127.323 -1.328 RESID 130 (Y): HA 5.719 5.719 5.246 0.473 RESID 130 (Y): C 174.625 174.625 174.630 -0.005 RESID 130 (Y): CA 56.182 56.182 56.523 -0.341 RESID 130 (Y): CB 40.279 40.279 38.998 1.281 RESID 130 (Y): H 8.865 8.865 8.494 0.371 RESID 131 (I): N 126.610 126.610 128.954 -2.344 RESID 131 (I): HA 4.323 4.323 4.264 0.059 RESID 131 (I): C 175.516 175.516 175.273 0.243 RESID 131 (I): CA 59.727 59.727 59.484 0.243 RESID 131 (I): CB 41.170 41.170 37.690 3.480 RESID 131 (I): H 8.889 8.889 8.639 0.250 RESID 132 (N): N 126.614 126.614 127.506 -0.892 RESID 132 (N): HA 4.361 4.361 4.328 0.033 RESID 132 (N): C 175.421 175.421 175.543 -0.122 RESID 132 (N): CA 53.933 53.933 53.473 0.460 RESID 132 (N): CB 37.340 37.340 37.864 -0.524 RESID 132 (N): H 9.375 9.375 9.192 0.183 RESID 133 (G): N 102.667 102.667 103.335 -0.668 RESID 133 (G): C 173.969 173.969 172.995 0.974 RESID 133 (G): CA 45.395 45.395 45.203 0.192 RESID 133 (G): H 7.417 7.417 7.936 -0.519 RESID 134 (S): N 117.123 117.123 114.080 3.043 RESID 134 (S): HA 4.743 4.743 4.458 0.285 RESID 134 (S): C 170.825 170.825 172.657 -1.832 RESID 134 (S): CA 57.754 57.754 57.272 0.482 RESID 134 (S): CB 66.060 66.060 65.632 0.428 RESID 134 (S): H 7.639 7.639 7.173 0.466 RESID 135 (L): N 122.242 122.242 125.549 -3.307 RESID 135 (L): HA 5.214 5.214 4.976 0.238 RESID 135 (L): C 177.735 177.735 175.636 2.099 RESID 135 (L): CA 53.429 53.429 54.298 -0.869 RESID 135 (L): CB 44.685 44.685 41.987 2.698 RESID 135 (L): H 8.236 8.236 8.359 -0.123 RESID 136 (F): N 118.689 118.689 121.931 -3.242 RESID 136 (F): HA 5.990 5.990 5.034 0.956 RESID 136 (F): C 175.971 175.971 175.027 0.944 RESID 136 (F): CA 56.904 56.904 56.141 0.763 RESID 136 (F): CB 44.329 44.329 43.574 0.755 RESID 136 (F): H 9.221 9.221 8.962 0.259 RESID 137 (C): N 121.328 121.328 116.942 4.386 RESID 137 (C): HA 4.966 4.966 4.985 -0.019 RESID 137 (C): C 175.030 175.030 174.426 0.604 RESID 137 (C): CA 57.553 57.553 56.507 1.046 RESID 137 (C): CB 30.225 30.225 31.276 -1.051 RESID 137 (C): H 9.716 9.716 8.435 1.281 RESID 138 (E): N 118.055 118.055 120.083 -2.028 RESID 138 (E): HA 4.143 4.143 4.213 -0.070 RESID 138 (E): C 178.535 178.535 178.270 0.265 RESID 138 (E): CA 59.569 59.569 59.266 0.303 RESID 138 (E): CB 29.895 29.895 29.712 0.183 RESID 138 (E): H 8.476 8.476 8.887 -0.411 RESID 139 (H): N 117.190 117.190 119.797 -2.607 RESID 139 (H): HA 4.430 4.430 4.387 0.043 RESID 139 (H): C 175.584 175.584 175.962 -0.378 RESID 139 (H): CA 58.130 58.130 58.773 -0.643 RESID 139 (H): CB 28.946 28.946 30.558 -1.612 RESID 139 (H): H 8.365 8.365 7.827 0.538 RESID 140 (D): N 118.373 118.373 117.405 0.968 RESID 140 (D): HA 4.956 4.956 4.503 0.453 RESID 140 (D): C 174.258 174.258 175.503 -1.245 RESID 140 (D): CA 54.319 54.319 52.452 1.867 RESID 140 (D): CB 42.317 42.317 40.182 2.135 RESID 140 (D): H 8.082 8.082 7.752 0.330 RESID 141 (R): N 121.880 121.880 121.638 0.242 RESID 141 (R): HA 3.616 3.616 3.792 -0.176 RESID 141 (R): C 173.939 173.939 174.408 -0.469 RESID 141 (R): CA 54.722 54.722 55.993 -1.271 RESID 141 (R): CB 29.423 29.423 30.285 -0.862 RESID 141 (R): H 7.120 7.120 7.124 -0.004 RESID 142 (P): HA 4.250 4.250 4.554 -0.304 RESID 142 (P): C 176.688 176.688 175.475 1.213 RESID 142 (P): CA 62.699 62.699 61.287 1.412 RESID 142 (P): CB 31.249 31.249 30.670 0.579 RESID 143 (T): N 115.472 115.472 116.760 -1.288 RESID 143 (T): HA 3.924 3.924 4.439 -0.515 RESID 143 (T): C 174.890 174.890 174.251 0.639 RESID 143 (T): CA 63.099 63.099 59.933 3.166 RESID 143 (T): CB 69.197 69.197 70.853 -1.656 RESID 143 (T): H 8.015 8.015 7.499 0.516 RESID 144 (A): N 124.502 124.502 124.289 0.213 RESID 144 (A): HA 4.200 4.200 4.059 0.141 RESID 144 (A): C 177.656 177.656 177.094 0.562 RESID 144 (A): CA 52.807 52.807 54.324 -1.517 RESID 144 (A): CB 19.005 19.005 17.415 1.590 RESID 144 (A): H 8.130 8.130 8.772 -0.642 RESID 145 (L): N 119.506 119.506 122.019 -2.513 RESID 145 (L): HA 4.276 4.276 4.507 -0.231 RESID 145 (L): C 177.574 177.574 176.169 1.405 RESID 145 (L): CA 55.067 55.067 54.752 0.315 RESID 145 (L): CB 42.231 42.231 42.525 -0.294 RESID 145 (L): H 7.897 7.897 8.043 -0.146 RESID 146 (I): N 120.683 120.683 116.645 4.038 RESID 146 (I): HA 4.055 4.055 3.667 0.388 RESID 146 (I): C 176.259 176.259 174.867 1.392 RESID 146 (I): CA 61.486 61.486 61.912 -0.426 RESID 146 (I): CB 38.629 38.629 35.618 3.011 RESID 146 (I): H 7.842 7.842 7.943 -0.101 RESID 405 (A): N 133.214 133.214 129.413 3.801 RESID 405 (A): HA 4.471 4.471 3.814 0.657 RESID 405 (A): CA 50.818 50.818 49.821 0.997 RESID 405 (A): CB 17.047 17.047 18.712 -1.665 RESID 405 (A): H 9.651 9.651 8.796 0.855 RESID 406 (P): HA 4.587 4.587 4.652 -0.065 RESID 406 (P): C 174.175 174.175 176.232 -2.057 RESID 406 (P): CA 61.942 61.942 62.629 -0.687 RESID 406 (P): CB 32.989 32.989 32.108 0.881 RESID 407 (F): N 113.077 113.077 118.110 -5.033 RESID 407 (F): HA 4.504 4.504 4.695 -0.191 RESID 407 (F): C 174.954 174.954 173.788 1.166 RESID 407 (F): CA 57.263 57.263 56.203 1.060 RESID 407 (F): CB 38.318 38.318 40.200 -1.882 RESID 407 (F): H 7.899 7.899 8.438 -0.539 RESID 408 (P): HA 4.753 4.753 4.645 0.108 RESID 408 (P): C 175.865 175.865 175.358 0.507 RESID 408 (P): CA 62.926 62.926 62.266 0.660 RESID 408 (P): CB 33.457 33.457 32.178 1.279 RESID 409 (E): N 119.349 119.349 124.432 -5.083 RESID 409 (E): HA 4.723 4.723 4.590 0.133 RESID 409 (E): C 174.291 174.291 175.495 -1.204 RESID 409 (E): CA 54.180 54.180 54.250 -0.070 RESID 409 (E): CB 34.429 34.429 32.887 1.542 RESID 409 (E): H 8.813 8.813 8.416 0.397 RESID 410 (A): N 124.017 124.017 121.183 2.834 RESID 410 (A): HA 4.331 4.331 4.794 -0.463 RESID 410 (A): C 178.181 178.181 176.749 1.432 RESID 410 (A): CA 52.241 52.241 52.880 -0.639 RESID 410 (A): CB 19.102 19.102 19.693 -0.591 RESID 410 (A): H 8.562 8.562 8.464 0.098 RESID 411 (A): N 124.837 124.837 123.666 1.171 RESID 411 (A): HA 3.929 3.929 4.578 -0.649 RESID 411 (A): C 178.042 178.042 176.115 1.927 RESID 411 (A): CA 54.247 54.247 51.543 2.704 RESID 411 (A): CB 18.730 18.730 20.563 -1.833 RESID 411 (A): H 8.475 8.475 8.421 0.054 RESID 412 (L): N 119.893 119.893 122.329 -2.436 RESID 412 (L): HA 4.708 4.708 4.604 0.104 RESID 412 (L): C 174.281 174.281 175.330 -1.049 RESID 412 (L): CA 52.130 52.130 52.809 -0.679 RESID 412 (L): CB 42.645 42.645 42.241 0.404 RESID 412 (L): H 8.075 8.075 8.194 -0.119 RESID 413 (P): HA 4.453 4.453 4.696 -0.243 RESID 413 (P): C 177.094 177.094 176.287 0.807 RESID 413 (P): CA 63.001 63.001 62.404 0.597 RESID 413 (P): CB 32.179 32.179 32.567 -0.388 RESID 414 (T): N 114.256 114.256 116.610 -2.354 RESID 414 (T): HA 4.294 4.294 4.473 -0.179 RESID 414 (T): C 174.480 174.480 174.932 -0.452 RESID 414 (T): CA 61.757 61.757 63.048 -1.291 RESID 414 (T): CB 69.712 69.712 69.640 0.072 RESID 414 (T): H 8.177 8.177 8.264 -0.087 RESID 415 (S): N 117.918 117.918 118.528 -0.610 RESID 415 (S): HA 4.424 4.424 4.098 0.326 RESID 415 (S): C 173.689 173.689 174.127 -0.438 RESID 415 (S): CA 58.072 58.072 61.469 -3.397 RESID 415 (S): CB 63.852 63.852 62.412 1.440 RESID 415 (S): H 8.193 8.193 8.632 -0.439 RESID 416 (H): N 121.537 121.537 121.967 -0.430 RESID 416 (H): HA 4.942 4.942 4.935 0.007 RESID 416 (H): C 172.547 172.547 173.401 -0.854 RESID 416 (H): CA 53.702 53.702 54.086 -0.383 RESID 416 (H): CB 29.462 29.462 32.032 -2.571 RESID 416 (H): H 8.373 8.373 8.235 0.138 RESID 417 (P): HA 4.421 4.421 4.643 -0.222 RESID 417 (P): C 176.060 176.060 176.320 -0.260 RESID 417 (P): CA 63.448 63.448 62.724 0.724 RESID 417 (P): CB 32.159 32.159 29.912 2.247 RESID 902 (G): N 108.524 108.524 109.360 -0.836 RESID 902 (G): CA 45.359 45.359 45.046 0.313 RESID 902 (G): H 8.196 8.196 8.064 0.132 RESID 903 (S): N 115.821 115.821 121.429 -5.608 RESID 903 (S): HA 4.403 4.403 4.086 0.317 RESID 903 (S): CA 58.602 58.602 60.389 -1.787 RESID 903 (S): CB 63.762 63.762 63.266 0.496 RESID 903 (S): H 8.354 8.354 8.578 -0.224 RESID 904 (G): N 110.847 110.847 107.478 3.369 RESID 904 (G): C 174.889 174.889 173.167 1.722 RESID 904 (G): CA 45.594 45.594 44.199 1.395 RESID 904 (G): H 8.558 8.558 7.857 0.701 RESID 905 (G): N 108.922 108.922 107.330 1.592 RESID 905 (G): C 174.452 174.452 175.303 -0.851 RESID 905 (G): CA 45.549 45.549 45.474 0.075 RESID 905 (G): H 8.307 8.307 8.313 -0.006 RESID 906 (S): N 115.224 115.224 122.267 -7.043 RESID 906 (S): HA 4.552 4.552 4.208 0.344 RESID 906 (S): C 175.108 175.108 175.703 -0.595 RESID 906 (S): CA 58.647 58.647 59.489 -0.842 RESID 906 (S): CB 64.091 64.091 63.556 0.536 RESID 906 (S): H 8.362 8.362 8.162 0.200 RESID 907 (G): N 110.875 110.875 110.302 0.573 RESID 907 (G): C 173.335 173.335 172.875 0.460 RESID 907 (G): CA 45.010 45.010 45.419 -0.409 RESID 907 (G): H 8.437 8.437 8.943 -0.506 N HA C CA CB H RESID 79 (R): -0.736 -0.197 0.240 -0.629 -0.812 -0.561 RESID 80 (L): 8.453 -0.613 0.561 1.195 -1.523 0.515 RESID 81 (F): -0.896 0.052 0.545 -0.602 2.772 -0.390 RESID 82 (G): -3.833 ----- 0.924 0.128 ----- 0.393 RESID 83 (N): -0.747 -0.315 1.000 0.496 -0.192 -0.323 RESID 84 (S): 0.795 ----- ----- 0.434 -0.568 0.550 RESID 85 (G): -0.129 ----- 0.191 0.498 ----- 0.382 RESID 86 (A): -4.948 -0.528 0.016 0.281 -1.052 -0.366 RESID 87 (C): 2.843 -0.240 2.113 0.443 2.289 -0.390 RESID 88 (S): 5.362 -0.220 -1.384 1.393 0.469 0.724 RESID 89 (A): 0.027 0.128 -0.276 0.491 2.144 1.171 RESID 90 (C): -2.686 0.471 0.783 -1.204 3.156 0.028 RESID 91 (G): 7.341 ----- 0.036 1.031 ----- -0.304 RESID 92 (Q): 0.140 0.127 -0.454 -0.779 0.343 0.255 RESID 93 (S): -1.339 ----- -1.140 0.008 -0.128 -0.124 RESID 94 (I): 1.335 -0.174 ----- -0.744 0.845 -0.357 RESID 95 (P): ----- -0.115 -0.288 0.640 0.446 ----- RESID 96 (A): -3.589 -0.262 0.447 0.820 0.751 -0.108 RESID 97 (S): -5.107 -0.370 0.883 0.210 0.015 -0.361 RESID 98 (E): 2.555 -0.340 0.991 1.299 -2.683 0.135 RESID 99 (L): -0.069 -0.309 0.140 0.961 0.375 -0.185 RESID 100 (V): -5.639 0.405 1.084 -0.221 0.987 0.130 RESID 101 (M): -5.452 0.263 0.336 -3.138 0.069 -0.298 RESID 102 (R): 3.223 0.383 1.243 0.603 -0.430 0.000 RESID 103 (A): -0.889 -0.125 -0.223 0.749 1.784 -0.019 RESID 104 (Q): 1.807 -0.648 -0.852 -1.560 -3.356 0.427 RESID 105 (G): -2.134 ----- -0.762 0.195 ----- 0.400 RESID 106 (N): 0.192 -0.536 0.319 -0.153 0.282 0.115 RESID 107 (V): 3.550 0.596 -1.258 -0.541 2.035 0.643 RESID 108 (Y): 0.248 1.044 2.161 -0.069 1.381 0.150 RESID 109 (H): 3.270 0.034 2.043 4.782 -0.114 -0.056 RESID 110 (L): 8.541 -0.689 3.192 3.341 -1.931 0.383 RESID 111 (K): -4.017 -0.207 -1.322 -0.706 -0.461 0.622 RESID 112 (C): 2.351 -0.218 -2.065 1.464 5.577 -1.034 RESID 113 (F): 1.535 -0.325 -1.367 1.305 -0.007 -0.765 RESID 114 (T): -0.231 -0.157 -0.459 -1.788 0.378 -0.932 RESID 115 (C): -1.603 -0.567 0.879 -0.287 3.411 -0.557 RESID 116 (S): 2.071 -0.387 -0.440 0.207 0.489 -0.085 RESID 117 (T): 4.145 -0.131 -0.578 1.713 0.385 0.811 RESID 118 (C): 2.497 -0.492 1.092 2.307 0.373 0.523 RESID 119 (R): -4.551 -0.083 -0.103 0.581 -2.176 -0.698 RESID 120 (N): 0.318 0.217 1.016 0.158 0.158 0.493 RESID 121 (R): -5.470 -0.190 -0.389 0.684 0.251 0.149 RESID 122 (L): -0.789 0.332 -0.888 -1.561 -0.377 0.072 RESID 123 (V): -2.512 0.052 -0.640 0.167 -1.651 -0.061 RESID 124 (P): ----- -0.612 0.064 0.885 1.348 ----- RESID 125 (G): -0.975 ----- 0.531 0.175 ----- 0.045 RESID 126 (D): 2.272 -0.220 1.641 2.329 -1.114 0.204 RESID 127 (R): 2.621 -0.025 0.325 -1.390 0.478 0.241 RESID 128 (F): -1.263 0.168 -2.063 -1.720 1.167 0.257 RESID 129 (H): 1.474 0.318 1.169 -0.164 0.357 0.732 RESID 130 (Y): -1.328 0.473 -0.005 -0.341 1.281 0.371 RESID 131 (I): -2.344 0.059 0.243 0.243 3.480 0.250 RESID 132 (N): -0.892 0.033 -0.122 0.460 -0.524 0.183 RESID 133 (G): -0.668 ----- 0.974 0.192 ----- -0.519 RESID 134 (S): 3.043 0.285 -1.832 0.482 0.428 0.466 RESID 135 (L): -3.307 0.238 2.099 -0.869 2.698 -0.123 RESID 136 (F): -3.242 0.956 0.944 0.763 0.755 0.259 RESID 137 (C): 4.386 -0.019 0.604 1.046 -1.051 1.281 RESID 138 (E): -2.028 -0.070 0.265 0.303 0.183 -0.411 RESID 139 (H): -2.607 0.043 -0.378 -0.643 -1.612 0.538 RESID 140 (D): 0.968 0.453 -1.245 1.867 2.135 0.330 RESID 141 (R): 0.242 -0.176 -0.469 -1.271 -0.862 -0.004 RESID 142 (P): ----- -0.304 1.213 1.412 0.579 ----- RESID 143 (T): -1.288 -0.515 0.639 3.166 -1.656 0.516 RESID 144 (A): 0.213 0.141 0.562 -1.517 1.590 -0.642 RESID 145 (L): -2.513 -0.231 1.405 0.315 -0.294 -0.146 RESID 146 (I): 4.038 0.388 1.392 -0.426 3.011 -0.101 RESID 405 (A): 3.801 0.657 ----- 0.997 -1.665 0.855 RESID 406 (P): ----- -0.065 -2.057 -0.687 0.881 ----- RESID 407 (F): -5.033 -0.191 1.166 1.060 -1.882 -0.539 RESID 408 (P): ----- 0.108 0.507 0.660 1.279 ----- RESID 409 (E): -5.083 0.133 -1.204 -0.070 1.542 0.397 RESID 410 (A): 2.834 -0.463 1.432 -0.639 -0.591 0.098 RESID 411 (A): 1.171 -0.649 1.927 2.704 -1.833 0.054 RESID 412 (L): -2.436 0.104 -1.049 -0.679 0.404 -0.119 RESID 413 (P): ----- -0.243 0.807 0.597 -0.388 ----- RESID 414 (T): -2.354 -0.179 -0.452 -1.291 0.072 -0.087 RESID 415 (S): -0.610 0.326 -0.438 -3.397 1.440 -0.439 RESID 416 (H): -0.430 0.007 -0.854 -0.383 -2.571 0.138 RESID 417 (P): ----- -0.222 -0.260 0.724 2.247 ----- RESID 902 (G): -0.836 ----- ----- 0.313 ----- 0.132 RESID 903 (S): -5.608 0.317 ----- -1.787 0.496 -0.224 RESID 904 (G): 3.369 ----- 1.722 1.395 ----- 0.701 RESID 905 (G): 1.592 ----- -0.851 0.075 ----- -0.006 RESID 906 (S): -7.043 0.344 -0.595 -0.842 0.536 0.200 RESID 907 (G): 0.573 ----- 0.460 -0.409 ----- -0.506 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 81 Average Difference: 0.110 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 94 Average Difference: 0.026 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 83 Average Difference: -0.186 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 88 Average Difference: -0.200 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.597 ppm Count: 78 Average Difference: -0.348 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 81 Average Difference: -0.069 +/- 0.453 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 123.820 0.595 RESID 78 (I): HA 4.042 4.042 4.157 -0.115 RESID 78 (I): C 175.260 175.260 176.271 -1.011 RESID 78 (I): CA 60.727 60.727 61.681 -0.954 RESID 78 (I): CB 38.922 38.922 38.328 0.594 RESID 78 (I): H 8.025 8.025 8.628 -0.603 RESID 79 (R): N 125.999 125.999 125.868 0.131 RESID 79 (R): HA 4.215 4.215 4.370 -0.155 RESID 79 (R): C 175.494 175.494 174.954 0.540 RESID 79 (R): CA 55.856 55.856 55.782 0.074 RESID 79 (R): CB 30.774 30.774 31.481 -0.707 RESID 79 (R): H 8.249 8.249 8.315 -0.066 RESID 80 (L): N 124.427 124.427 120.199 4.228 RESID 80 (L): HA 4.292 4.292 4.350 -0.058 RESID 80 (L): C 176.785 176.785 176.605 0.180 RESID 80 (L): CA 54.820 54.820 54.228 0.591 RESID 80 (L): CB 42.520 42.520 41.906 0.614 RESID 80 (L): H 8.190 8.190 7.479 0.711 RESID 81 (F): N 120.462 120.462 123.427 -2.965 RESID 81 (F): HA 4.624 4.624 4.354 0.270 RESID 81 (F): C 176.212 176.212 176.414 -0.202 RESID 81 (F): CA 57.570 57.570 58.273 -0.703 RESID 81 (F): CB 39.802 39.802 36.981 2.821 RESID 81 (F): H 8.244 8.244 7.934 0.310 RESID 82 (G): N 110.003 110.003 115.134 -5.131 RESID 82 (G): C 173.730 173.730 173.671 0.059 RESID 82 (G): CA 45.415 45.415 45.097 0.318 RESID 82 (G): H 8.351 8.351 8.482 -0.131 RESID 83 (N): N 118.840 118.840 119.349 -0.509 RESID 83 (N): HA 4.794 4.794 4.789 0.005 RESID 83 (N): C 175.312 175.312 174.674 0.638 RESID 83 (N): CA 52.996 52.996 53.056 -0.060 RESID 83 (N): CB 39.137 39.137 39.151 -0.014 RESID 83 (N): H 8.325 8.325 8.114 0.211 RESID 84 (S): N 116.555 116.555 114.854 1.701 RESID 84 (S): CA 58.823 58.823 60.623 -1.800 RESID 84 (S): CB 63.887 63.887 62.287 1.600 RESID 84 (S): H 8.463 8.463 8.802 -0.339 RESID 85 (G): N 109.826 109.826 111.499 -1.673 RESID 85 (G): C 172.709 172.709 172.590 0.119 RESID 85 (G): CA 45.153 45.153 44.656 0.497 RESID 85 (G): H 8.341 8.341 8.158 0.183 RESID 86 (A): N 122.100 122.100 125.023 -2.923 RESID 86 (A): HA 4.447 4.447 5.076 -0.629 RESID 86 (A): C 175.383 175.383 175.287 0.096 RESID 86 (A): CA 50.523 50.523 50.339 0.184 RESID 86 (A): CB 20.712 20.712 21.968 -1.256 RESID 86 (A): H 7.703 7.703 7.806 -0.103 RESID 87 (C): N 121.922 121.922 118.704 3.218 RESID 87 (C): HA 4.197 4.197 4.810 -0.613 RESID 87 (C): C 178.454 178.454 175.504 2.950 RESID 87 (C): CA 58.515 58.515 56.153 2.362 RESID 87 (C): CB 31.600 31.600 30.213 1.387 RESID 87 (C): H 7.968 7.968 8.177 -0.209 RESID 88 (S): N 126.804 126.804 119.966 6.838 RESID 88 (S): HA 4.174 4.174 4.216 -0.042 RESID 88 (S): C 173.647 173.647 175.203 -1.556 RESID 88 (S): CA 62.158 62.158 60.581 1.577 RESID 88 (S): CB 63.401 63.401 62.822 0.579 RESID 88 (S): H 9.202 9.202 8.112 1.090 RESID 89 (A): N 123.763 123.763 123.124 0.639 RESID 89 (A): HA 4.836 4.836 4.507 0.329 RESID 89 (A): C 178.007 178.007 178.806 -0.799 RESID 89 (A): CA 53.933 53.933 54.346 -0.413 RESID 89 (A): CB 21.245 21.245 19.475 1.770 RESID 89 (A): H 8.964 8.964 7.808 1.156 RESID 90 (C): N 115.099 115.099 113.527 1.572 RESID 90 (C): HA 5.032 5.032 4.907 0.125 RESID 90 (C): C 177.164 177.164 176.163 1.001 RESID 90 (C): CA 58.754 58.754 58.321 0.433 RESID 90 (C): CB 31.688 31.688 29.800 1.888 RESID 90 (C): H 8.078 8.078 7.855 0.223 RESID 91 (G): N 112.869 112.869 110.180 2.689 RESID 91 (G): C 173.725 173.725 173.230 0.495 RESID 91 (G): CA 46.303 46.303 45.102 1.201 RESID 91 (G): H 7.996 7.996 8.221 -0.225 RESID 92 (Q): N 119.848 119.848 118.902 0.946 RESID 92 (Q): HA 4.575 4.575 4.433 0.142 RESID 92 (Q): C 176.015 176.015 175.627 0.388 RESID 92 (Q): CA 54.954 54.954 54.013 0.941 RESID 92 (Q): CB 30.026 30.026 30.601 -0.575 RESID 92 (Q): H 8.341 8.341 7.586 0.755 RESID 93 (S): N 116.734 116.734 116.819 -0.085 RESID 93 (S): C 173.776 173.776 174.890 -1.114 RESID 93 (S): CA 59.491 59.491 59.482 0.009 RESID 93 (S): CB 63.707 63.707 64.095 -0.388 RESID 93 (S): H 8.656 8.656 8.545 0.111 RESID 94 (I): N 126.045 126.045 123.208 2.837 RESID 94 (I): HA 4.342 4.342 4.681 -0.339 RESID 94 (I): CA 58.525 58.525 58.672 -0.147 RESID 94 (I): CB 39.907 39.907 38.621 1.286 RESID 94 (I): H 8.281 8.281 8.335 -0.054 RESID 95 (P): HA 4.473 4.473 4.617 -0.144 RESID 95 (P): C 176.605 176.605 176.972 -0.367 RESID 95 (P): CA 62.852 62.852 62.525 0.327 RESID 95 (P): CB 32.791 32.791 32.578 0.213 RESID 96 (A): N 122.591 122.591 126.251 -3.660 RESID 96 (A): HA 4.000 4.000 4.196 -0.196 RESID 96 (A): C 177.763 177.763 177.632 0.131 RESID 96 (A): CA 54.605 54.605 54.085 0.520 RESID 96 (A): CB 19.106 19.106 18.363 0.743 RESID 96 (A): H 8.400 8.400 8.583 -0.183 RESID 97 (S): N 107.288 107.288 112.798 -5.510 RESID 97 (S): HA 4.270 4.270 4.524 -0.254 RESID 97 (S): C 174.625 174.625 174.295 0.330 RESID 97 (S): CA 58.532 58.532 58.636 -0.104 RESID 97 (S): CB 63.538 63.538 63.580 -0.042 RESID 97 (S): H 7.796 7.796 8.342 -0.546 RESID 98 (E): N 124.231 124.231 121.892 2.339 RESID 98 (E): HA 4.257 4.257 4.622 -0.365 RESID 98 (E): C 175.476 175.476 174.797 0.679 RESID 98 (E): CA 56.521 56.521 55.251 1.270 RESID 98 (E): CB 31.081 31.081 32.925 -1.844 RESID 98 (E): H 7.649 7.649 7.557 0.092 RESID 99 (L): N 122.696 122.696 120.222 2.474 RESID 99 (L): HA 4.505 4.505 4.877 -0.372 RESID 99 (L): C 176.253 176.253 175.427 0.826 RESID 99 (L): CA 54.635 54.635 53.710 0.925 RESID 99 (L): CB 42.967 42.967 43.994 -1.027 RESID 99 (L): H 8.250 8.250 8.320 -0.070 RESID 100 (V): N 112.933 112.933 116.635 -3.702 RESID 100 (V): HA 4.903 4.903 4.740 0.163 RESID 100 (V): C 175.544 175.544 175.591 -0.047 RESID 100 (V): CA 58.747 58.747 59.739 -0.992 RESID 100 (V): CB 35.898 35.898 34.393 1.505 RESID 100 (V): H 8.934 8.934 8.616 0.318 RESID 101 (M): N 116.964 116.964 123.706 -6.742 RESID 101 (M): HA 4.676 4.676 4.386 0.290 RESID 101 (M): C 175.197 175.197 175.196 0.001 RESID 101 (M): CA 52.397 52.397 53.897 -1.500 RESID 101 (M): CB 34.490 34.490 31.191 3.299 RESID 101 (M): H 8.299 8.299 8.866 -0.567 RESID 102 (R): N 122.278 122.278 126.779 -4.501 RESID 102 (R): HA 5.154 5.154 4.865 0.289 RESID 102 (R): C 175.008 175.008 174.706 0.302 RESID 102 (R): CA 54.850 54.850 55.672 -0.822 RESID 102 (R): CB 32.335 32.335 31.361 0.974 RESID 102 (R): H 8.112 8.112 8.465 -0.353 RESID 103 (A): N 123.373 123.373 130.755 -7.382 RESID 103 (A): HA 4.599 4.599 4.501 0.098 RESID 103 (A): C 176.137 176.137 177.718 -1.581 RESID 103 (A): CA 52.049 52.049 52.575 -0.526 RESID 103 (A): CB 21.835 21.835 20.086 1.749 RESID 103 (A): H 8.129 8.129 8.301 -0.172 RESID 104 (Q): N 120.352 120.352 118.891 1.461 RESID 104 (Q): HA 3.802 3.802 4.693 -0.891 RESID 104 (Q): C 175.032 175.032 176.231 -1.199 RESID 104 (Q): CA 56.385 56.385 55.023 1.362 RESID 104 (Q): CB 25.801 25.801 29.157 -3.356 RESID 104 (Q): H 9.312 9.312 8.755 0.557 RESID 105 (G): N 105.580 105.580 108.138 -2.558 RESID 105 (G): C 173.414 173.414 173.901 -0.487 RESID 105 (G): CA 45.475 45.475 45.368 0.107 RESID 105 (G): H 8.493 8.493 8.601 -0.108 RESID 106 (N): N 120.347 120.347 119.530 0.817 RESID 106 (N): HA 4.820 4.820 4.730 0.090 RESID 106 (N): C 174.060 174.060 173.665 0.395 RESID 106 (N): CA 51.777 51.777 52.199 -0.422 RESID 106 (N): CB 41.604 41.604 39.457 2.147 RESID 106 (N): H 8.085 8.085 7.631 0.454 RESID 107 (V): N 118.992 118.992 114.375 4.617 RESID 107 (V): HA 4.774 4.774 4.976 -0.202 RESID 107 (V): C 173.066 173.066 173.786 -0.720 RESID 107 (V): CA 60.576 60.576 60.410 0.166 RESID 107 (V): CB 34.475 34.475 33.955 0.520 RESID 107 (V): H 8.207 8.207 8.113 0.094 RESID 108 (Y): N 121.397 121.397 120.619 0.778 RESID 108 (Y): HA 5.930 5.930 4.675 1.255 RESID 108 (Y): C 177.709 177.709 174.654 3.055 RESID 108 (Y): CA 56.002 56.002 56.729 -0.727 RESID 108 (Y): CB 42.938 42.938 42.559 0.379 RESID 108 (Y): H 8.681 8.681 8.253 0.428 RESID 109 (H): N 120.399 120.399 118.893 1.506 RESID 109 (H): HA 4.757 4.757 4.753 0.004 RESID 109 (H): C 178.297 178.297 176.221 2.076 RESID 109 (H): CA 59.269 59.269 55.964 3.305 RESID 109 (H): CB 31.439 31.439 31.548 -0.109 RESID 109 (H): H 8.681 8.681 8.756 -0.075 RESID 110 (L): N 124.629 124.629 121.002 3.627 RESID 110 (L): HA 3.882 3.882 4.005 -0.123 RESID 110 (L): C 180.956 180.956 178.325 2.631 RESID 110 (L): CA 60.072 60.072 58.348 1.724 RESID 110 (L): CB 40.482 40.482 41.908 -1.426 RESID 110 (L): H 8.924 8.924 8.789 0.135 RESID 111 (K): N 112.542 112.542 116.851 -4.309 RESID 111 (K): HA 3.996 3.996 4.231 -0.234 RESID 111 (K): C 176.711 176.711 176.824 -0.113 RESID 111 (K): CA 57.937 57.937 58.518 -0.581 RESID 111 (K): CB 31.709 31.709 31.701 0.008 RESID 111 (K): H 8.586 8.586 8.531 0.055 RESID 112 (C): N 117.897 117.897 116.611 1.286 RESID 112 (C): HA 4.392 4.392 4.727 -0.335 RESID 112 (C): C 173.923 173.923 175.489 -1.566 RESID 112 (C): CA 60.255 60.255 58.885 1.370 RESID 112 (C): CB 31.434 31.434 26.136 5.298 RESID 112 (C): H 7.439 7.439 8.040 -0.601 RESID 113 (F): N 126.150 126.150 125.120 1.030 RESID 113 (F): HA 4.081 4.081 4.436 -0.355 RESID 113 (F): C 172.777 172.777 173.883 -1.106 RESID 113 (F): CA 57.131 57.131 55.828 1.303 RESID 113 (F): CB 36.809 36.809 37.655 -0.846 RESID 113 (F): H 7.467 7.467 7.738 -0.271 RESID 114 (T): N 112.302 112.302 115.877 -3.575 RESID 114 (T): HA 4.577 4.577 4.739 -0.162 RESID 114 (T): C 172.592 172.592 173.215 -0.623 RESID 114 (T): CA 57.922 57.922 59.471 -1.549 RESID 114 (T): CB 72.187 72.187 71.863 0.324 RESID 114 (T): H 6.895 6.895 7.571 -0.676 RESID 115 (C): N 121.388 121.388 121.576 -0.188 RESID 115 (C): HA 3.790 3.790 4.469 -0.679 RESID 115 (C): C 177.309 177.309 176.382 0.927 RESID 115 (C): CA 59.284 59.284 57.842 1.442 RESID 115 (C): CB 31.621 31.621 29.902 1.719 RESID 115 (C): H 7.981 7.981 8.584 -0.603 RESID 116 (S): N 127.333 127.333 121.838 5.495 RESID 116 (S): HA 4.066 4.066 4.564 -0.498 RESID 116 (S): C 174.522 174.522 175.368 -0.846 RESID 116 (S): CA 61.507 61.507 61.057 0.450 RESID 116 (S): CB 63.619 63.619 63.475 0.144 RESID 116 (S): H 9.064 9.064 8.976 0.088 RESID 117 (T): N 121.020 121.020 117.757 3.263 RESID 117 (T): HA 4.384 4.384 4.441 -0.057 RESID 117 (T): C 174.713 174.713 176.060 -1.347 RESID 117 (T): CA 65.378 65.378 64.866 0.512 RESID 117 (T): CB 69.656 69.656 69.918 -0.262 RESID 117 (T): H 8.939 8.939 8.006 0.933 RESID 118 (C): N 120.215 120.215 117.082 3.133 RESID 118 (C): HA 4.348 4.348 4.873 -0.525 RESID 118 (C): C 176.041 176.041 174.053 1.988 RESID 118 (C): CA 59.487 59.487 58.065 1.422 RESID 118 (C): CB 29.824 29.824 28.095 1.729 RESID 118 (C): H 8.180 8.180 8.041 0.139 RESID 119 (R): N 114.664 114.664 119.791 -5.127 RESID 119 (R): HA 4.111 4.111 4.202 -0.091 RESID 119 (R): C 174.910 174.910 174.282 0.628 RESID 119 (R): CA 57.573 57.573 56.332 1.241 RESID 119 (R): CB 26.358 26.358 28.125 -1.767 RESID 119 (R): H 7.545 7.545 7.791 -0.246 RESID 120 (N): N 118.962 118.962 117.286 1.676 RESID 120 (N): HA 4.752 4.752 4.594 0.158 RESID 120 (N): C 175.950 175.950 175.222 0.728 RESID 120 (N): CA 53.504 53.504 53.099 0.405 RESID 120 (N): CB 39.298 39.298 39.192 0.106 RESID 120 (N): H 8.232 8.232 8.281 -0.049 RESID 121 (R): N 122.104 122.104 128.361 -6.257 RESID 121 (R): HA 3.985 3.985 4.331 -0.346 RESID 121 (R): C 175.638 175.638 175.873 -0.235 RESID 121 (R): CA 57.184 57.184 56.071 1.113 RESID 121 (R): CB 30.567 30.567 29.862 0.705 RESID 121 (R): H 8.603 8.603 8.453 0.150 RESID 122 (L): N 127.225 127.225 127.817 -0.592 RESID 122 (L): HA 4.529 4.529 4.177 0.352 RESID 122 (L): C 175.345 175.345 175.758 -0.413 RESID 122 (L): CA 53.827 53.827 55.229 -1.402 RESID 122 (L): CB 41.572 41.572 41.668 -0.096 RESID 122 (L): H 8.094 8.094 7.571 0.523 RESID 123 (V): N 121.030 121.030 121.123 -0.093 RESID 123 (V): HA 4.475 4.475 4.427 0.048 RESID 123 (V): C 173.190 173.190 173.673 -0.483 RESID 123 (V): CA 59.031 59.031 57.997 1.034 RESID 123 (V): CB 31.454 31.454 36.434 -4.980 RESID 123 (V): H 8.416 8.416 8.184 0.232 RESID 124 (P): HA 3.640 3.640 4.200 -0.560 RESID 124 (P): C 177.425 177.425 177.383 0.042 RESID 124 (P): CA 64.032 64.032 63.534 0.498 RESID 124 (P): CB 31.235 31.235 30.000 1.235 RESID 125 (G): N 113.120 113.120 114.338 -1.218 RESID 125 (G): C 174.384 174.384 174.026 0.358 RESID 125 (G): CA 45.103 45.103 44.834 0.269 RESID 125 (G): H 8.574 8.574 8.450 0.124 RESID 126 (D): N 122.488 122.488 121.455 1.033 RESID 126 (D): HA 4.723 4.723 4.880 -0.157 RESID 126 (D): C 176.558 176.558 174.283 2.275 RESID 126 (D): CA 54.324 54.324 52.582 1.742 RESID 126 (D): CB 41.602 41.602 42.297 -0.695 RESID 126 (D): H 8.476 8.476 8.299 0.177 RESID 127 (R): N 122.074 122.074 117.064 5.010 RESID 127 (R): HA 5.047 5.047 5.164 -0.117 RESID 127 (R): C 175.671 175.671 174.157 1.514 RESID 127 (R): CA 55.559 55.559 54.456 1.103 RESID 127 (R): CB 30.862 30.862 33.455 -2.593 RESID 127 (R): H 8.697 8.697 8.169 0.528 RESID 128 (F): N 120.179 120.179 118.245 1.934 RESID 128 (F): HA 5.194 5.194 4.776 0.418 RESID 128 (F): C 171.304 171.304 173.038 -1.734 RESID 128 (F): CA 55.427 55.427 56.938 -1.511 RESID 128 (F): CB 43.513 43.513 42.073 1.440 RESID 128 (F): H 8.869 8.869 8.559 0.310 RESID 129 (H): N 118.586 118.586 122.108 -3.522 RESID 129 (H): HA 4.681 4.681 4.553 0.128 RESID 129 (H): C 173.764 173.764 172.671 1.093 RESID 129 (H): CA 54.810 54.810 55.067 -0.257 RESID 129 (H): CB 34.983 34.983 33.073 1.910 RESID 129 (H): H 9.292 9.292 8.884 0.408 RESID 130 (Y): N 125.995 125.995 127.468 -1.473 RESID 130 (Y): HA 5.719 5.719 5.285 0.434 RESID 130 (Y): C 174.625 174.625 174.870 -0.245 RESID 130 (Y): CA 56.182 56.182 55.884 0.298 RESID 130 (Y): CB 40.279 40.279 39.074 1.205 RESID 130 (Y): H 8.865 8.865 8.635 0.230 RESID 131 (I): N 126.610 126.610 127.826 -1.216 RESID 131 (I): HA 4.323 4.323 4.330 -0.007 RESID 131 (I): C 175.516 175.516 175.320 0.196 RESID 131 (I): CA 59.727 59.727 60.413 -0.686 RESID 131 (I): CB 41.170 41.170 37.631 3.539 RESID 131 (I): H 8.889 8.889 8.484 0.405 RESID 132 (N): N 126.614 126.614 127.175 -0.561 RESID 132 (N): HA 4.361 4.361 4.292 0.069 RESID 132 (N): C 175.421 175.421 174.758 0.663 RESID 132 (N): CA 53.933 53.933 53.969 -0.036 RESID 132 (N): CB 37.340 37.340 37.877 -0.536 RESID 132 (N): H 9.375 9.375 9.255 0.120 RESID 133 (G): N 102.667 102.667 102.410 0.257 RESID 133 (G): C 173.969 173.969 172.962 1.007 RESID 133 (G): CA 45.395 45.395 44.477 0.917 RESID 133 (G): H 7.417 7.417 7.804 -0.387 RESID 134 (S): N 117.123 117.123 115.061 2.062 RESID 134 (S): HA 4.743 4.743 4.561 0.182 RESID 134 (S): C 170.825 170.825 172.978 -2.153 RESID 134 (S): CA 57.754 57.754 57.056 0.698 RESID 134 (S): CB 66.060 66.060 65.379 0.681 RESID 134 (S): H 7.639 7.639 7.413 0.226 RESID 135 (L): N 122.242 122.242 126.868 -4.626 RESID 135 (L): HA 5.214 5.214 4.943 0.271 RESID 135 (L): C 177.735 177.735 175.228 2.507 RESID 135 (L): CA 53.429 53.429 54.459 -1.030 RESID 135 (L): CB 44.685 44.685 42.296 2.389 RESID 135 (L): H 8.236 8.236 8.634 -0.398 RESID 136 (F): N 118.689 118.689 120.908 -2.219 RESID 136 (F): HA 5.990 5.990 4.986 1.004 RESID 136 (F): C 175.971 175.971 174.568 1.403 RESID 136 (F): CA 56.904 56.904 56.511 0.393 RESID 136 (F): CB 44.329 44.329 43.390 0.939 RESID 136 (F): H 9.221 9.221 9.017 0.204 RESID 137 (C): N 121.328 121.328 116.916 4.412 RESID 137 (C): HA 4.966 4.966 4.955 0.011 RESID 137 (C): C 175.030 175.030 174.220 0.810 RESID 137 (C): CA 57.553 57.553 56.628 0.925 RESID 137 (C): CB 30.225 30.225 31.365 -1.140 RESID 137 (C): H 9.716 9.716 9.205 0.511 RESID 138 (E): N 118.055 118.055 118.766 -0.711 RESID 138 (E): HA 4.143 4.143 4.357 -0.214 RESID 138 (E): C 178.535 178.535 177.366 1.169 RESID 138 (E): CA 59.569 59.569 59.042 0.527 RESID 138 (E): CB 29.895 29.895 29.227 0.667 RESID 138 (E): H 8.476 8.476 8.843 -0.367 RESID 139 (H): N 117.190 117.190 116.707 0.483 RESID 139 (H): HA 4.430 4.430 4.532 -0.102 RESID 139 (H): C 175.584 175.584 175.632 -0.048 RESID 139 (H): CA 58.130 58.130 57.300 0.830 RESID 139 (H): CB 28.946 28.946 30.177 -1.231 RESID 139 (H): H 8.365 8.365 7.789 0.576 RESID 140 (D): N 118.373 118.373 116.561 1.812 RESID 140 (D): HA 4.956 4.956 4.641 0.315 RESID 140 (D): C 174.258 174.258 176.526 -2.268 RESID 140 (D): CA 54.319 54.319 54.633 -0.314 RESID 140 (D): CB 42.317 42.317 42.956 -0.639 RESID 140 (D): H 8.082 8.082 7.636 0.446 RESID 141 (R): N 121.880 121.880 121.780 0.100 RESID 141 (R): HA 3.616 3.616 3.927 -0.311 RESID 141 (R): C 173.939 173.939 173.774 0.165 RESID 141 (R): CA 54.722 54.722 56.424 -1.702 RESID 141 (R): CB 29.423 29.423 28.740 0.683 RESID 141 (R): H 7.120 7.120 8.284 -1.164 RESID 142 (P): HA 4.250 4.250 4.440 -0.190 RESID 142 (P): C 176.688 176.688 175.636 1.052 RESID 142 (P): CA 62.699 62.699 62.140 0.559 RESID 142 (P): CB 31.249 31.249 32.198 -0.949 RESID 143 (T): N 115.472 115.472 111.118 4.354 RESID 143 (T): HA 3.924 3.924 4.031 -0.107 RESID 143 (T): C 174.890 174.890 174.694 0.196 RESID 143 (T): CA 63.099 63.099 62.544 0.555 RESID 143 (T): CB 69.197 69.197 68.749 0.448 RESID 143 (T): H 8.015 8.015 7.802 0.213 RESID 144 (A): N 124.502 124.502 129.021 -4.519 RESID 144 (A): HA 4.200 4.200 4.294 -0.094 RESID 144 (A): C 177.656 177.656 176.806 0.850 RESID 144 (A): CA 52.807 52.807 52.697 0.110 RESID 144 (A): CB 19.005 19.005 17.745 1.260 RESID 144 (A): H 8.130 8.130 8.826 -0.696 RESID 145 (L): N 119.506 119.506 117.939 1.567 RESID 145 (L): HA 4.276 4.276 4.406 -0.130 RESID 145 (L): C 177.574 177.574 176.549 1.025 RESID 145 (L): CA 55.067 55.067 54.871 0.196 RESID 145 (L): CB 42.231 42.231 42.969 -0.739 RESID 145 (L): H 7.897 7.897 7.802 0.095 RESID 146 (I): N 120.683 120.683 120.027 0.656 RESID 146 (I): HA 4.055 4.055 3.869 0.186 RESID 146 (I): C 176.259 176.259 175.337 0.922 RESID 146 (I): CA 61.486 61.486 61.812 -0.326 RESID 146 (I): CB 38.629 38.629 38.596 0.033 RESID 146 (I): H 7.842 7.842 7.595 0.247 RESID 405 (A): N 133.214 133.214 128.489 4.725 RESID 405 (A): HA 4.471 4.471 3.985 0.486 RESID 405 (A): CA 50.818 50.818 51.130 -0.312 RESID 405 (A): CB 17.047 17.047 18.632 -1.585 RESID 405 (A): H 9.651 9.651 8.564 1.087 RESID 406 (P): HA 4.587 4.587 4.463 0.124 RESID 406 (P): C 174.175 174.175 175.547 -1.372 RESID 406 (P): CA 61.942 61.942 62.561 -0.619 RESID 406 (P): CB 32.989 32.989 32.501 0.488 RESID 407 (F): N 113.077 113.077 115.112 -2.035 RESID 407 (F): HA 4.504 4.504 4.817 -0.313 RESID 407 (F): C 174.954 174.954 173.990 0.964 RESID 407 (F): CA 57.263 57.263 54.887 2.376 RESID 407 (F): CB 38.318 38.318 40.807 -2.489 RESID 407 (F): H 7.899 7.899 8.406 -0.507 RESID 408 (P): HA 4.753 4.753 4.505 0.248 RESID 408 (P): C 175.865 175.865 175.663 0.202 RESID 408 (P): CA 62.926 62.926 62.506 0.420 RESID 408 (P): CB 33.457 33.457 32.310 1.147 RESID 409 (E): N 119.349 119.349 124.124 -4.775 RESID 409 (E): HA 4.723 4.723 4.551 0.172 RESID 409 (E): C 174.291 174.291 175.576 -1.285 RESID 409 (E): CA 54.180 54.180 54.855 -0.675 RESID 409 (E): CB 34.429 34.429 34.116 0.313 RESID 409 (E): H 8.813 8.813 8.609 0.204 RESID 410 (A): N 124.017 124.017 125.857 -1.840 RESID 410 (A): HA 4.331 4.331 4.475 -0.144 RESID 410 (A): C 178.181 178.181 176.568 1.613 RESID 410 (A): CA 52.241 52.241 52.736 -0.495 RESID 410 (A): CB 19.102 19.102 18.710 0.392 RESID 410 (A): H 8.562 8.562 8.477 0.085 RESID 411 (A): N 124.837 124.837 128.561 -3.724 RESID 411 (A): HA 3.929 3.929 4.534 -0.605 RESID 411 (A): C 178.042 178.042 176.836 1.206 RESID 411 (A): CA 54.247 54.247 51.292 2.955 RESID 411 (A): CB 18.730 18.730 19.803 -1.073 RESID 411 (A): H 8.475 8.475 8.135 0.340 RESID 412 (L): N 119.893 119.893 118.395 1.498 RESID 412 (L): HA 4.708 4.708 4.630 0.078 RESID 412 (L): C 174.281 174.281 174.973 -0.692 RESID 412 (L): CA 52.130 52.130 53.250 -1.120 RESID 412 (L): CB 42.645 42.645 40.865 1.780 RESID 412 (L): H 8.075 8.075 7.987 0.088 RESID 413 (P): HA 4.453 4.453 4.847 -0.394 RESID 413 (P): C 177.094 177.094 176.951 0.143 RESID 413 (P): CA 63.001 63.001 61.971 1.030 RESID 413 (P): CB 32.179 32.179 32.763 -0.584 RESID 414 (T): N 114.256 114.256 115.292 -1.036 RESID 414 (T): HA 4.294 4.294 4.262 0.032 RESID 414 (T): C 174.480 174.480 174.938 -0.458 RESID 414 (T): CA 61.757 61.757 61.968 -0.211 RESID 414 (T): CB 69.712 69.712 69.927 -0.215 RESID 414 (T): H 8.177 8.177 8.135 0.042 RESID 415 (S): N 117.918 117.918 119.576 -1.658 RESID 415 (S): HA 4.424 4.424 4.370 0.054 RESID 415 (S): C 173.689 173.689 174.302 -0.613 RESID 415 (S): CA 58.072 58.072 59.037 -0.965 RESID 415 (S): CB 63.852 63.852 63.719 0.133 RESID 415 (S): H 8.193 8.193 8.618 -0.425 RESID 416 (H): N 121.537 121.537 124.644 -3.107 RESID 416 (H): HA 4.942 4.942 4.689 0.253 RESID 416 (H): C 172.547 172.547 174.161 -1.614 RESID 416 (H): CA 53.702 53.702 54.754 -1.052 RESID 416 (H): CB 29.462 29.462 29.920 -0.458 RESID 416 (H): H 8.373 8.373 8.362 0.011 RESID 417 (P): HA 4.421 4.421 4.503 -0.082 RESID 417 (P): C 176.060 176.060 176.470 -0.410 RESID 417 (P): CA 63.448 63.448 62.658 0.790 RESID 417 (P): CB 32.159 32.159 32.449 -0.290 RESID 902 (G): N 108.524 108.524 108.458 0.066 RESID 902 (G): CA 45.359 45.359 44.023 1.337 RESID 902 (G): H 8.196 8.196 8.239 -0.043 RESID 903 (S): N 115.821 115.821 117.983 -2.162 RESID 903 (S): HA 4.403 4.403 4.273 0.130 RESID 903 (S): CA 58.602 58.602 58.354 0.248 RESID 903 (S): CB 63.762 63.762 61.691 2.071 RESID 903 (S): H 8.354 8.354 8.728 -0.374 RESID 904 (G): N 110.847 110.847 114.788 -3.941 RESID 904 (G): C 174.889 174.889 174.341 0.548 RESID 904 (G): CA 45.594 45.594 46.341 -0.747 RESID 904 (G): H 8.558 8.558 8.543 0.015 RESID 905 (G): N 108.922 108.922 110.294 -1.372 RESID 905 (G): C 174.452 174.452 173.593 0.859 RESID 905 (G): CA 45.549 45.549 44.734 0.815 RESID 905 (G): H 8.307 8.307 8.062 0.245 RESID 906 (S): N 115.224 115.224 116.462 -1.238 RESID 906 (S): HA 4.552 4.552 4.719 -0.167 RESID 906 (S): C 175.108 175.108 174.543 0.565 RESID 906 (S): CA 58.647 58.647 57.459 1.188 RESID 906 (S): CB 64.091 64.091 63.764 0.327 RESID 906 (S): H 8.362 8.362 7.552 0.810 RESID 907 (G): N 110.875 110.875 112.124 -1.249 RESID 907 (G): C 173.335 173.335 174.405 -1.070 RESID 907 (G): CA 45.010 45.010 46.262 -1.252 RESID 907 (G): H 8.437 8.437 9.615 -1.178 N HA C CA CB H RESID 79 (R): 0.131 -0.155 0.540 0.074 -0.707 -0.066 RESID 80 (L): 4.228 -0.058 0.180 0.591 0.614 0.711 RESID 81 (F): -2.965 0.270 -0.202 -0.703 2.821 0.310 RESID 82 (G): -5.131 ----- 0.059 0.318 ----- -0.131 RESID 83 (N): -0.509 0.005 0.638 -0.060 -0.014 0.211 RESID 84 (S): 1.701 ----- ----- -1.800 1.600 -0.339 RESID 85 (G): -1.673 ----- 0.119 0.497 ----- 0.183 RESID 86 (A): -2.923 -0.629 0.096 0.184 -1.256 -0.103 RESID 87 (C): 3.218 -0.613 2.950 2.362 1.387 -0.209 RESID 88 (S): 6.838 -0.042 -1.556 1.577 0.579 1.090 RESID 89 (A): 0.639 0.329 -0.799 -0.413 1.770 1.156 RESID 90 (C): 1.572 0.125 1.001 0.433 1.888 0.223 RESID 91 (G): 2.689 ----- 0.495 1.201 ----- -0.225 RESID 92 (Q): 0.946 0.142 0.388 0.941 -0.575 0.755 RESID 93 (S): -0.085 ----- -1.114 0.009 -0.388 0.111 RESID 94 (I): 2.837 -0.339 ----- -0.147 1.286 -0.054 RESID 95 (P): ----- -0.144 -0.367 0.327 0.213 ----- RESID 96 (A): -3.660 -0.196 0.131 0.520 0.743 -0.183 RESID 97 (S): -5.510 -0.254 0.330 -0.104 -0.042 -0.546 RESID 98 (E): 2.339 -0.365 0.679 1.270 -1.844 0.092 RESID 99 (L): 2.474 -0.372 0.826 0.925 -1.027 -0.070 RESID 100 (V): -3.702 0.163 -0.047 -0.992 1.505 0.318 RESID 101 (M): -6.742 0.290 0.001 -1.500 3.299 -0.567 RESID 102 (R): -4.501 0.289 0.302 -0.822 0.974 -0.353 RESID 103 (A): -7.382 0.098 -1.581 -0.526 1.749 -0.172 RESID 104 (Q): 1.461 -0.891 -1.199 1.362 -3.356 0.557 RESID 105 (G): -2.558 ----- -0.487 0.107 ----- -0.108 RESID 106 (N): 0.817 0.090 0.395 -0.422 2.147 0.454 RESID 107 (V): 4.617 -0.202 -0.720 0.166 0.520 0.094 RESID 108 (Y): 0.778 1.255 3.055 -0.727 0.379 0.428 RESID 109 (H): 1.506 0.004 2.076 3.305 -0.109 -0.075 RESID 110 (L): 3.627 -0.123 2.631 1.724 -1.426 0.135 RESID 111 (K): -4.309 -0.234 -0.113 -0.581 0.008 0.055 RESID 112 (C): 1.286 -0.335 -1.566 1.370 5.298 -0.601 RESID 113 (F): 1.030 -0.355 -1.106 1.303 -0.846 -0.271 RESID 114 (T): -3.575 -0.162 -0.623 -1.549 0.324 -0.676 RESID 115 (C): -0.188 -0.679 0.927 1.442 1.719 -0.603 RESID 116 (S): 5.495 -0.498 -0.846 0.450 0.144 0.088 RESID 117 (T): 3.263 -0.057 -1.347 0.512 -0.262 0.933 RESID 118 (C): 3.133 -0.525 1.988 1.422 1.729 0.139 RESID 119 (R): -5.127 -0.091 0.628 1.241 -1.767 -0.246 RESID 120 (N): 1.676 0.158 0.728 0.405 0.106 -0.049 RESID 121 (R): -6.257 -0.346 -0.235 1.113 0.705 0.150 RESID 122 (L): -0.592 0.352 -0.413 -1.402 -0.096 0.523 RESID 123 (V): -0.093 0.048 -0.483 1.034 -4.980 0.232 RESID 124 (P): ----- -0.560 0.042 0.498 1.235 ----- RESID 125 (G): -1.218 ----- 0.358 0.269 ----- 0.124 RESID 126 (D): 1.033 -0.157 2.275 1.742 -0.695 0.177 RESID 127 (R): 5.010 -0.117 1.514 1.103 -2.593 0.528 RESID 128 (F): 1.934 0.418 -1.734 -1.511 1.440 0.310 RESID 129 (H): -3.522 0.128 1.093 -0.257 1.910 0.408 RESID 130 (Y): -1.473 0.434 -0.245 0.298 1.205 0.230 RESID 131 (I): -1.216 -0.007 0.196 -0.686 3.539 0.405 RESID 132 (N): -0.561 0.069 0.663 -0.036 -0.536 0.120 RESID 133 (G): 0.257 ----- 1.007 0.917 ----- -0.387 RESID 134 (S): 2.062 0.182 -2.153 0.698 0.681 0.226 RESID 135 (L): -4.626 0.271 2.507 -1.030 2.389 -0.398 RESID 136 (F): -2.219 1.004 1.403 0.393 0.939 0.204 RESID 137 (C): 4.412 0.011 0.810 0.925 -1.140 0.511 RESID 138 (E): -0.711 -0.214 1.169 0.527 0.667 -0.367 RESID 139 (H): 0.483 -0.102 -0.048 0.830 -1.231 0.576 RESID 140 (D): 1.812 0.315 -2.268 -0.314 -0.639 0.446 RESID 141 (R): 0.100 -0.311 0.165 -1.702 0.683 -1.164 RESID 142 (P): ----- -0.190 1.052 0.559 -0.949 ----- RESID 143 (T): 4.354 -0.107 0.196 0.555 0.448 0.213 RESID 144 (A): -4.519 -0.094 0.850 0.110 1.260 -0.696 RESID 145 (L): 1.567 -0.130 1.025 0.196 -0.739 0.095 RESID 146 (I): 0.656 0.186 0.922 -0.326 0.033 0.247 RESID 405 (A): 4.725 0.486 ----- -0.312 -1.585 1.087 RESID 406 (P): ----- 0.124 -1.372 -0.619 0.488 ----- RESID 407 (F): -2.035 -0.313 0.964 2.376 -2.489 -0.507 RESID 408 (P): ----- 0.248 0.202 0.420 1.147 ----- RESID 409 (E): -4.775 0.172 -1.285 -0.675 0.313 0.204 RESID 410 (A): -1.840 -0.144 1.613 -0.495 0.392 0.085 RESID 411 (A): -3.724 -0.605 1.206 2.955 -1.073 0.340 RESID 412 (L): 1.498 0.078 -0.692 -1.120 1.780 0.088 RESID 413 (P): ----- -0.394 0.143 1.030 -0.584 ----- RESID 414 (T): -1.036 0.032 -0.458 -0.211 -0.215 0.042 RESID 415 (S): -1.658 0.054 -0.613 -0.965 0.133 -0.425 RESID 416 (H): -3.107 0.253 -1.614 -1.052 -0.458 0.011 RESID 417 (P): ----- -0.082 -0.410 0.790 -0.290 ----- RESID 902 (G): 0.066 ----- ----- 1.337 ----- -0.043 RESID 903 (S): -2.162 0.130 ----- 0.248 2.071 -0.374 RESID 904 (G): -3.941 ----- 0.548 -0.747 ----- 0.015 RESID 905 (G): -1.372 ----- 0.859 0.815 ----- 0.245 RESID 906 (S): -1.238 -0.167 0.565 1.188 0.327 0.810 RESID 907 (G): -1.249 ----- -1.070 -1.252 ----- -1.178 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 81 Average Difference: 0.331 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 94 Average Difference: 0.008 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 83 Average Difference: -0.178 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 88 Average Difference: -0.261 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 78 Average Difference: -0.298 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 81 Average Difference: -0.061 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 122.279 2.136 RESID 78 (I): HA 4.042 4.042 4.624 -0.582 RESID 78 (I): C 175.260 175.260 175.702 -0.442 RESID 78 (I): CA 60.727 60.727 61.204 -0.477 RESID 78 (I): CB 38.922 38.922 39.724 -0.802 RESID 78 (I): H 8.025 8.025 8.425 -0.400 RESID 79 (R): N 125.999 125.999 124.460 1.539 RESID 79 (R): HA 4.215 4.215 4.658 -0.443 RESID 79 (R): C 175.494 175.494 174.672 0.822 RESID 79 (R): CA 55.856 55.856 55.829 0.027 RESID 79 (R): CB 30.774 30.774 32.209 -1.435 RESID 79 (R): H 8.249 8.249 8.925 -0.676 RESID 80 (L): N 124.427 124.427 116.887 7.540 RESID 80 (L): HA 4.292 4.292 4.552 -0.260 RESID 80 (L): C 176.785 176.785 175.524 1.261 RESID 80 (L): CA 54.820 54.820 54.472 0.348 RESID 80 (L): CB 42.520 42.520 44.929 -2.409 RESID 80 (L): H 8.190 8.190 7.461 0.729 RESID 81 (F): N 120.462 120.462 122.980 -2.518 RESID 81 (F): HA 4.624 4.624 4.526 0.098 RESID 81 (F): C 176.212 176.212 176.232 -0.020 RESID 81 (F): CA 57.570 57.570 60.300 -2.730 RESID 81 (F): CB 39.802 39.802 39.445 0.357 RESID 81 (F): H 8.244 8.244 9.082 -0.838 RESID 82 (G): N 110.003 110.003 103.496 6.507 RESID 82 (G): C 173.730 173.730 173.489 0.241 RESID 82 (G): CA 45.415 45.415 44.333 1.082 RESID 82 (G): H 8.351 8.351 7.845 0.506 RESID 83 (N): N 118.840 118.840 117.208 1.632 RESID 83 (N): HA 4.794 4.794 4.424 0.370 RESID 83 (N): C 175.312 175.312 173.793 1.519 RESID 83 (N): CA 52.996 52.996 53.864 -0.868 RESID 83 (N): CB 39.137 39.137 38.089 1.048 RESID 83 (N): H 8.325 8.325 8.415 -0.090 RESID 84 (S): N 116.555 116.555 118.711 -2.156 RESID 84 (S): CA 58.823 58.823 57.653 1.170 RESID 84 (S): CB 63.887 63.887 65.397 -1.510 RESID 84 (S): H 8.463 8.463 7.996 0.467 RESID 85 (G): N 109.826 109.826 110.114 -0.288 RESID 85 (G): C 172.709 172.709 173.043 -0.334 RESID 85 (G): CA 45.153 45.153 44.850 0.303 RESID 85 (G): H 8.341 8.341 8.429 -0.088 RESID 86 (A): N 122.100 122.100 127.161 -5.061 RESID 86 (A): HA 4.447 4.447 4.641 -0.194 RESID 86 (A): C 175.383 175.383 176.194 -0.811 RESID 86 (A): CA 50.523 50.523 49.882 0.641 RESID 86 (A): CB 20.712 20.712 21.477 -0.766 RESID 86 (A): H 7.703 7.703 7.720 -0.017 RESID 87 (C): N 121.922 121.922 121.774 0.148 RESID 87 (C): HA 4.197 4.197 4.734 -0.537 RESID 87 (C): C 178.454 178.454 176.256 2.198 RESID 87 (C): CA 58.515 58.515 57.052 1.463 RESID 87 (C): CB 31.600 31.600 27.355 4.245 RESID 87 (C): H 7.968 7.968 8.664 -0.696 RESID 88 (S): N 126.804 126.804 122.118 4.686 RESID 88 (S): HA 4.174 4.174 4.195 -0.021 RESID 88 (S): C 173.647 173.647 175.178 -1.531 RESID 88 (S): CA 62.158 62.158 59.857 2.301 RESID 88 (S): CB 63.401 63.401 62.935 0.466 RESID 88 (S): H 9.202 9.202 8.201 1.001 RESID 89 (A): N 123.763 123.763 122.913 0.850 RESID 89 (A): HA 4.836 4.836 4.314 0.522 RESID 89 (A): C 178.007 178.007 178.223 -0.216 RESID 89 (A): CA 53.933 53.933 54.300 -0.367 RESID 89 (A): CB 21.245 21.245 19.297 1.948 RESID 89 (A): H 8.964 8.964 7.578 1.386 RESID 90 (C): N 115.099 115.099 113.150 1.949 RESID 90 (C): HA 5.032 5.032 4.731 0.301 RESID 90 (C): C 177.164 177.164 176.099 1.065 RESID 90 (C): CA 58.754 58.754 58.950 -0.196 RESID 90 (C): CB 31.688 31.688 28.527 3.161 RESID 90 (C): H 8.078 8.078 7.674 0.404 RESID 91 (G): N 112.869 112.869 109.066 3.803 RESID 91 (G): C 173.725 173.725 173.213 0.512 RESID 91 (G): CA 46.303 46.303 44.560 1.743 RESID 91 (G): H 7.996 7.996 8.338 -0.342 RESID 92 (Q): N 119.848 119.848 121.037 -1.189 RESID 92 (Q): HA 4.575 4.575 4.367 0.208 RESID 92 (Q): C 176.015 176.015 175.368 0.647 RESID 92 (Q): CA 54.954 54.954 55.212 -0.258 RESID 92 (Q): CB 30.026 30.026 29.434 0.592 RESID 92 (Q): H 8.341 8.341 7.787 0.554 RESID 93 (S): N 116.734 116.734 120.998 -4.264 RESID 93 (S): C 173.776 173.776 175.068 -1.292 RESID 93 (S): CA 59.491 59.491 58.493 0.998 RESID 93 (S): CB 63.707 63.707 63.655 0.052 RESID 93 (S): H 8.656 8.656 8.554 0.102 RESID 94 (I): N 126.045 126.045 127.096 -1.051 RESID 94 (I): HA 4.342 4.342 4.257 0.085 RESID 94 (I): CA 58.525 58.525 59.946 -1.421 RESID 94 (I): CB 39.907 39.907 38.065 1.842 RESID 94 (I): H 8.281 8.281 8.442 -0.161 RESID 95 (P): HA 4.473 4.473 4.638 -0.165 RESID 95 (P): C 176.605 176.605 177.245 -0.640 RESID 95 (P): CA 62.852 62.852 61.978 0.874 RESID 95 (P): CB 32.791 32.791 32.177 0.614 RESID 96 (A): N 122.591 122.591 122.875 -0.284 RESID 96 (A): HA 4.000 4.000 4.229 -0.229 RESID 96 (A): C 177.763 177.763 177.377 0.386 RESID 96 (A): CA 54.605 54.605 53.660 0.945 RESID 96 (A): CB 19.106 19.106 18.367 0.739 RESID 96 (A): H 8.400 8.400 8.521 -0.121 RESID 97 (S): N 107.288 107.288 113.041 -5.753 RESID 97 (S): HA 4.270 4.270 4.422 -0.152 RESID 97 (S): C 174.625 174.625 174.815 -0.190 RESID 97 (S): CA 58.532 58.532 58.960 -0.428 RESID 97 (S): CB 63.538 63.538 63.487 0.050 RESID 97 (S): H 7.796 7.796 8.366 -0.570 RESID 98 (E): N 124.231 124.231 121.927 2.304 RESID 98 (E): HA 4.257 4.257 4.400 -0.143 RESID 98 (E): C 175.476 175.476 174.455 1.021 RESID 98 (E): CA 56.521 56.521 56.401 0.120 RESID 98 (E): CB 31.081 31.081 31.424 -0.343 RESID 98 (E): H 7.649 7.649 7.434 0.215 RESID 99 (L): N 122.696 122.696 119.577 3.119 RESID 99 (L): HA 4.505 4.505 4.861 -0.356 RESID 99 (L): C 176.253 176.253 175.713 0.540 RESID 99 (L): CA 54.635 54.635 53.695 0.940 RESID 99 (L): CB 42.967 42.967 43.537 -0.570 RESID 99 (L): H 8.250 8.250 8.509 -0.259 RESID 100 (V): N 112.933 112.933 116.909 -3.976 RESID 100 (V): HA 4.903 4.903 4.874 0.029 RESID 100 (V): C 175.544 175.544 174.856 0.688 RESID 100 (V): CA 58.747 58.747 59.486 -0.739 RESID 100 (V): CB 35.898 35.898 34.659 1.239 RESID 100 (V): H 8.934 8.934 9.013 -0.079 RESID 101 (M): N 116.964 116.964 121.506 -4.542 RESID 101 (M): HA 4.676 4.676 5.111 -0.435 RESID 101 (M): C 175.197 175.197 175.422 -0.225 RESID 101 (M): CA 52.397 52.397 54.001 -1.604 RESID 101 (M): CB 34.490 34.490 35.351 -0.861 RESID 101 (M): H 8.299 8.299 9.013 -0.714 RESID 102 (R): N 122.278 122.278 121.747 0.531 RESID 102 (R): HA 5.154 5.154 4.541 0.613 RESID 102 (R): C 175.008 175.008 175.572 -0.564 RESID 102 (R): CA 54.850 54.850 55.599 -0.749 RESID 102 (R): CB 32.335 32.335 30.440 1.895 RESID 102 (R): H 8.112 8.112 8.741 -0.629 RESID 103 (A): N 123.373 123.373 128.682 -5.309 RESID 103 (A): HA 4.599 4.599 4.207 0.392 RESID 103 (A): C 176.137 176.137 177.305 -1.168 RESID 103 (A): CA 52.049 52.049 53.417 -1.368 RESID 103 (A): CB 21.835 21.835 19.477 2.358 RESID 103 (A): H 8.129 8.129 8.939 -0.810 RESID 104 (Q): N 120.352 120.352 116.427 3.925 RESID 104 (Q): HA 3.802 3.802 4.487 -0.685 RESID 104 (Q): C 175.032 175.032 177.087 -2.055 RESID 104 (Q): CA 56.385 56.385 55.203 1.183 RESID 104 (Q): CB 25.801 25.801 29.279 -3.478 RESID 104 (Q): H 9.312 9.312 7.552 1.760 RESID 105 (G): N 105.580 105.580 107.389 -1.809 RESID 105 (G): C 173.414 173.414 174.817 -1.403 RESID 105 (G): CA 45.475 45.475 45.064 0.411 RESID 105 (G): H 8.493 8.493 8.415 0.078 RESID 106 (N): N 120.347 120.347 117.756 2.591 RESID 106 (N): HA 4.820 4.820 4.953 -0.133 RESID 106 (N): C 174.060 174.060 174.103 -0.043 RESID 106 (N): CA 51.777 51.777 52.159 -0.382 RESID 106 (N): CB 41.604 41.604 40.892 0.712 RESID 106 (N): H 8.085 8.085 8.308 -0.223 RESID 107 (V): N 118.992 118.992 115.935 3.057 RESID 107 (V): HA 4.774 4.774 4.847 -0.073 RESID 107 (V): C 173.066 173.066 174.433 -1.367 RESID 107 (V): CA 60.576 60.576 60.272 0.304 RESID 107 (V): CB 34.475 34.475 33.196 1.279 RESID 107 (V): H 8.207 8.207 8.206 0.001 RESID 108 (Y): N 121.397 121.397 118.738 2.659 RESID 108 (Y): HA 5.930 5.930 4.684 1.246 RESID 108 (Y): C 177.709 177.709 174.664 3.045 RESID 108 (Y): CA 56.002 56.002 56.461 -0.459 RESID 108 (Y): CB 42.938 42.938 42.624 0.313 RESID 108 (Y): H 8.681 8.681 8.674 0.007 RESID 109 (H): N 120.399 120.399 121.140 -0.741 RESID 109 (H): HA 4.757 4.757 4.633 0.124 RESID 109 (H): C 178.297 178.297 177.230 1.067 RESID 109 (H): CA 59.269 59.269 57.884 1.385 RESID 109 (H): CB 31.439 31.439 31.081 0.358 RESID 109 (H): H 8.681 8.681 8.707 -0.026 RESID 110 (L): N 124.629 124.629 122.076 2.553 RESID 110 (L): HA 3.882 3.882 4.227 -0.345 RESID 110 (L): C 180.956 180.956 177.534 3.422 RESID 110 (L): CA 60.072 60.072 58.442 1.630 RESID 110 (L): CB 40.482 40.482 41.894 -1.412 RESID 110 (L): H 8.924 8.924 8.605 0.319 RESID 111 (K): N 112.542 112.542 116.172 -3.630 RESID 111 (K): HA 3.996 3.996 4.202 -0.206 RESID 111 (K): C 176.711 176.711 177.075 -0.364 RESID 111 (K): CA 57.937 57.937 58.270 -0.333 RESID 111 (K): CB 31.709 31.709 31.766 -0.057 RESID 111 (K): H 8.586 8.586 8.265 0.321 RESID 112 (C): N 117.897 117.897 116.974 0.923 RESID 112 (C): HA 4.392 4.392 4.729 -0.337 RESID 112 (C): C 173.923 173.923 175.838 -1.915 RESID 112 (C): CA 60.255 60.255 59.722 0.533 RESID 112 (C): CB 31.434 31.434 26.677 4.757 RESID 112 (C): H 7.439 7.439 8.180 -0.741 RESID 113 (F): N 126.150 126.150 125.655 0.495 RESID 113 (F): HA 4.081 4.081 4.400 -0.319 RESID 113 (F): C 172.777 172.777 174.220 -1.443 RESID 113 (F): CA 57.131 57.131 56.401 0.730 RESID 113 (F): CB 36.809 36.809 37.170 -0.361 RESID 113 (F): H 7.467 7.467 8.442 -0.975 RESID 114 (T): N 112.302 112.302 116.052 -3.750 RESID 114 (T): HA 4.577 4.577 5.201 -0.624 RESID 114 (T): C 172.592 172.592 173.916 -1.324 RESID 114 (T): CA 57.922 57.922 59.769 -1.847 RESID 114 (T): CB 72.187 72.187 72.106 0.081 RESID 114 (T): H 6.895 6.895 8.007 -1.112 RESID 115 (C): N 121.388 121.388 117.742 3.646 RESID 115 (C): HA 3.790 3.790 4.606 -0.816 RESID 115 (C): C 177.309 177.309 176.385 0.924 RESID 115 (C): CA 59.284 59.284 57.560 1.724 RESID 115 (C): CB 31.621 31.621 28.086 3.535 RESID 115 (C): H 7.981 7.981 8.464 -0.483 RESID 116 (S): N 127.333 127.333 118.478 8.855 RESID 116 (S): HA 4.066 4.066 4.577 -0.511 RESID 116 (S): C 174.522 174.522 175.355 -0.833 RESID 116 (S): CA 61.507 61.507 59.914 1.593 RESID 116 (S): CB 63.619 63.619 62.695 0.924 RESID 116 (S): H 9.064 9.064 9.060 0.004 RESID 117 (T): N 121.020 121.020 117.132 3.888 RESID 117 (T): HA 4.384 4.384 4.468 -0.084 RESID 117 (T): C 174.713 174.713 175.365 -0.652 RESID 117 (T): CA 65.378 65.378 64.190 1.188 RESID 117 (T): CB 69.656 69.656 69.160 0.496 RESID 117 (T): H 8.939 8.939 8.520 0.419 RESID 118 (C): N 120.215 120.215 116.679 3.536 RESID 118 (C): HA 4.348 4.348 4.874 -0.526 RESID 118 (C): C 176.041 176.041 174.490 1.551 RESID 118 (C): CA 59.487 59.487 58.525 0.962 RESID 118 (C): CB 29.824 29.824 30.298 -0.474 RESID 118 (C): H 8.180 8.180 7.900 0.280 RESID 119 (R): N 114.664 114.664 120.109 -5.445 RESID 119 (R): HA 4.111 4.111 4.133 -0.022 RESID 119 (R): C 174.910 174.910 174.362 0.548 RESID 119 (R): CA 57.573 57.573 56.516 1.057 RESID 119 (R): CB 26.358 26.358 27.223 -0.865 RESID 119 (R): H 7.545 7.545 8.223 -0.678 RESID 120 (N): N 118.962 118.962 117.804 1.158 RESID 120 (N): HA 4.752 4.752 4.823 -0.071 RESID 120 (N): C 175.950 175.950 174.520 1.430 RESID 120 (N): CA 53.504 53.504 52.069 1.435 RESID 120 (N): CB 39.298 39.298 40.802 -1.504 RESID 120 (N): H 8.232 8.232 8.189 0.043 RESID 121 (R): N 122.104 122.104 122.980 -0.876 RESID 121 (R): HA 3.985 3.985 4.515 -0.530 RESID 121 (R): C 175.638 175.638 176.091 -0.453 RESID 121 (R): CA 57.184 57.184 56.210 0.974 RESID 121 (R): CB 30.567 30.567 31.000 -0.433 RESID 121 (R): H 8.603 8.603 8.456 0.147 RESID 122 (L): N 127.225 127.225 127.489 -0.264 RESID 122 (L): HA 4.529 4.529 4.311 0.218 RESID 122 (L): C 175.345 175.345 175.538 -0.193 RESID 122 (L): CA 53.827 53.827 55.080 -1.253 RESID 122 (L): CB 41.572 41.572 42.882 -1.310 RESID 122 (L): H 8.094 8.094 8.164 -0.070 RESID 123 (V): N 121.030 121.030 113.562 7.468 RESID 123 (V): HA 4.475 4.475 4.595 -0.120 RESID 123 (V): C 173.190 173.190 173.883 -0.693 RESID 123 (V): CA 59.031 59.031 58.025 1.006 RESID 123 (V): CB 31.454 31.454 33.624 -2.170 RESID 123 (V): H 8.416 8.416 8.228 0.188 RESID 124 (P): HA 3.640 3.640 4.378 -0.738 RESID 124 (P): C 177.425 177.425 178.135 -0.710 RESID 124 (P): CA 64.032 64.032 64.102 -0.070 RESID 124 (P): CB 31.235 31.235 30.783 0.452 RESID 125 (G): N 113.120 113.120 114.744 -1.624 RESID 125 (G): C 174.384 174.384 174.052 0.332 RESID 125 (G): CA 45.103 45.103 45.138 -0.035 RESID 125 (G): H 8.574 8.574 8.502 0.072 RESID 126 (D): N 122.488 122.488 120.260 2.228 RESID 126 (D): HA 4.723 4.723 4.986 -0.263 RESID 126 (D): C 176.558 176.558 174.947 1.611 RESID 126 (D): CA 54.324 54.324 52.591 1.733 RESID 126 (D): CB 41.602 41.602 43.307 -1.706 RESID 126 (D): H 8.476 8.476 8.171 0.305 RESID 127 (R): N 122.074 122.074 118.185 3.889 RESID 127 (R): HA 5.047 5.047 5.030 0.017 RESID 127 (R): C 175.671 175.671 175.960 -0.289 RESID 127 (R): CA 55.559 55.559 56.363 -0.804 RESID 127 (R): CB 30.862 30.862 31.530 -0.668 RESID 127 (R): H 8.697 8.697 8.477 0.220 RESID 128 (F): N 120.179 120.179 120.507 -0.328 RESID 128 (F): HA 5.194 5.194 4.909 0.285 RESID 128 (F): C 171.304 171.304 172.753 -1.449 RESID 128 (F): CA 55.427 55.427 56.550 -1.123 RESID 128 (F): CB 43.513 43.513 42.112 1.401 RESID 128 (F): H 8.869 8.869 9.032 -0.163 RESID 129 (H): N 118.586 118.586 121.452 -2.866 RESID 129 (H): HA 4.681 4.681 4.649 0.032 RESID 129 (H): C 173.764 173.764 173.033 0.731 RESID 129 (H): CA 54.810 54.810 54.761 0.049 RESID 129 (H): CB 34.983 34.983 33.071 1.912 RESID 129 (H): H 9.292 9.292 9.080 0.212 RESID 130 (Y): N 125.995 125.995 127.457 -1.462 RESID 130 (Y): HA 5.719 5.719 5.488 0.231 RESID 130 (Y): C 174.625 174.625 174.564 0.061 RESID 130 (Y): CA 56.182 56.182 57.073 -0.891 RESID 130 (Y): CB 40.279 40.279 39.050 1.230 RESID 130 (Y): H 8.865 8.865 8.625 0.240 RESID 131 (I): N 126.610 126.610 126.984 -0.374 RESID 131 (I): HA 4.323 4.323 4.325 -0.002 RESID 131 (I): C 175.516 175.516 175.141 0.375 RESID 131 (I): CA 59.727 59.727 60.449 -0.722 RESID 131 (I): CB 41.170 41.170 40.816 0.354 RESID 131 (I): H 8.889 8.889 8.038 0.851 RESID 132 (N): N 126.614 126.614 127.322 -0.708 RESID 132 (N): HA 4.361 4.361 4.450 -0.089 RESID 132 (N): C 175.421 175.421 175.094 0.327 RESID 132 (N): CA 53.933 53.933 53.714 0.219 RESID 132 (N): CB 37.340 37.340 37.655 -0.315 RESID 132 (N): H 9.375 9.375 9.368 0.007 RESID 133 (G): N 102.667 102.667 102.926 -0.259 RESID 133 (G): C 173.969 173.969 173.409 0.560 RESID 133 (G): CA 45.395 45.395 45.426 -0.031 RESID 133 (G): H 7.417 7.417 8.598 -1.181 RESID 134 (S): N 117.123 117.123 113.609 3.514 RESID 134 (S): HA 4.743 4.743 4.212 0.531 RESID 134 (S): C 170.825 170.825 171.971 -1.146 RESID 134 (S): CA 57.754 57.754 56.712 1.042 RESID 134 (S): CB 66.060 66.060 66.167 -0.107 RESID 134 (S): H 7.639 7.639 6.620 1.019 RESID 135 (L): N 122.242 122.242 123.248 -1.006 RESID 135 (L): HA 5.214 5.214 4.615 0.599 RESID 135 (L): C 177.735 177.735 175.079 2.656 RESID 135 (L): CA 53.429 53.429 54.244 -0.815 RESID 135 (L): CB 44.685 44.685 42.499 2.186 RESID 135 (L): H 8.236 8.236 7.731 0.505 RESID 136 (F): N 118.689 118.689 121.481 -2.792 RESID 136 (F): HA 5.990 5.990 5.046 0.944 RESID 136 (F): C 175.971 175.971 175.804 0.167 RESID 136 (F): CA 56.904 56.904 55.629 1.275 RESID 136 (F): CB 44.329 44.329 43.021 1.308 RESID 136 (F): H 9.221 9.221 9.166 0.055 RESID 137 (C): N 121.328 121.328 118.123 3.205 RESID 137 (C): HA 4.966 4.966 4.818 0.148 RESID 137 (C): C 175.030 175.030 175.394 -0.364 RESID 137 (C): CA 57.553 57.553 57.474 0.079 RESID 137 (C): CB 30.225 30.225 29.553 0.672 RESID 137 (C): H 9.716 9.716 9.171 0.545 RESID 138 (E): N 118.055 118.055 122.071 -4.016 RESID 138 (E): HA 4.143 4.143 4.195 -0.052 RESID 138 (E): C 178.535 178.535 177.049 1.486 RESID 138 (E): CA 59.569 59.569 58.745 0.824 RESID 138 (E): CB 29.895 29.895 30.140 -0.245 RESID 138 (E): H 8.476 8.476 9.069 -0.593 RESID 139 (H): N 117.190 117.190 117.524 -0.334 RESID 139 (H): HA 4.430 4.430 4.527 -0.097 RESID 139 (H): C 175.584 175.584 174.906 0.678 RESID 139 (H): CA 58.130 58.130 58.546 -0.416 RESID 139 (H): CB 28.946 28.946 30.311 -1.365 RESID 139 (H): H 8.365 8.365 8.386 -0.021 RESID 140 (D): N 118.373 118.373 118.489 -0.116 RESID 140 (D): HA 4.956 4.956 4.727 0.229 RESID 140 (D): C 174.258 174.258 175.106 -0.848 RESID 140 (D): CA 54.319 54.319 53.234 1.085 RESID 140 (D): CB 42.317 42.317 40.106 2.211 RESID 140 (D): H 8.082 8.082 8.261 -0.179 RESID 141 (R): N 121.880 121.880 122.105 -0.225 RESID 141 (R): HA 3.616 3.616 4.104 -0.488 RESID 141 (R): C 173.939 173.939 173.962 -0.023 RESID 141 (R): CA 54.722 54.722 55.882 -1.160 RESID 141 (R): CB 29.423 29.423 30.202 -0.779 RESID 141 (R): H 7.120 7.120 7.610 -0.490 RESID 142 (P): HA 4.250 4.250 4.353 -0.103 RESID 142 (P): C 176.688 176.688 176.808 -0.120 RESID 142 (P): CA 62.699 62.699 62.752 -0.053 RESID 142 (P): CB 31.249 31.249 31.895 -0.646 RESID 143 (T): N 115.472 115.472 114.944 0.528 RESID 143 (T): HA 3.924 3.924 4.237 -0.313 RESID 143 (T): C 174.890 174.890 174.763 0.127 RESID 143 (T): CA 63.099 63.099 62.548 0.551 RESID 143 (T): CB 69.197 69.197 68.966 0.231 RESID 143 (T): H 8.015 8.015 8.190 -0.175 RESID 144 (A): N 124.502 124.502 124.610 -0.108 RESID 144 (A): HA 4.200 4.200 4.380 -0.180 RESID 144 (A): C 177.656 177.656 176.944 0.712 RESID 144 (A): CA 52.807 52.807 52.501 0.306 RESID 144 (A): CB 19.005 19.005 18.963 0.042 RESID 144 (A): H 8.130 8.130 7.533 0.597 RESID 145 (L): N 119.506 119.506 120.922 -1.416 RESID 145 (L): HA 4.276 4.276 4.335 -0.059 RESID 145 (L): C 177.574 177.574 175.280 2.294 RESID 145 (L): CA 55.067 55.067 55.624 -0.557 RESID 145 (L): CB 42.231 42.231 40.679 1.552 RESID 145 (L): H 7.897 7.897 8.097 -0.200 RESID 146 (I): N 120.683 120.683 118.776 1.907 RESID 146 (I): HA 4.055 4.055 4.346 -0.291 RESID 146 (I): C 176.259 176.259 175.003 1.256 RESID 146 (I): CA 61.486 61.486 59.022 2.464 RESID 146 (I): CB 38.629 38.629 40.669 -2.040 RESID 146 (I): H 7.842 7.842 7.556 0.286 RESID 405 (A): N 133.214 133.214 128.409 4.805 RESID 405 (A): HA 4.471 4.471 4.303 0.168 RESID 405 (A): CA 50.818 50.818 51.416 -0.598 RESID 405 (A): CB 17.047 17.047 18.836 -1.789 RESID 405 (A): H 9.651 9.651 8.916 0.735 RESID 406 (P): HA 4.587 4.587 4.277 0.310 RESID 406 (P): C 174.175 174.175 176.713 -2.538 RESID 406 (P): CA 61.942 61.942 65.038 -3.096 RESID 406 (P): CB 32.989 32.989 32.231 0.758 RESID 407 (F): N 113.077 113.077 113.179 -0.102 RESID 407 (F): HA 4.504 4.504 4.579 -0.075 RESID 407 (F): C 174.954 174.954 172.802 2.152 RESID 407 (F): CA 57.263 57.263 56.136 1.127 RESID 407 (F): CB 38.318 38.318 41.067 -2.749 RESID 407 (F): H 7.899 7.899 7.620 0.279 RESID 408 (P): HA 4.753 4.753 4.617 0.136 RESID 408 (P): C 175.865 175.865 175.071 0.794 RESID 408 (P): CA 62.926 62.926 62.254 0.672 RESID 408 (P): CB 33.457 33.457 31.120 2.337 RESID 409 (E): N 119.349 119.349 123.989 -4.640 RESID 409 (E): HA 4.723 4.723 4.649 0.074 RESID 409 (E): C 174.291 174.291 175.033 -0.742 RESID 409 (E): CA 54.180 54.180 53.679 0.501 RESID 409 (E): CB 34.429 34.429 32.540 1.889 RESID 409 (E): H 8.813 8.813 8.730 0.083 RESID 410 (A): N 124.017 124.017 122.985 1.032 RESID 410 (A): HA 4.331 4.331 4.721 -0.390 RESID 410 (A): C 178.181 178.181 177.310 0.871 RESID 410 (A): CA 52.241 52.241 52.204 0.037 RESID 410 (A): CB 19.102 19.102 18.597 0.505 RESID 410 (A): H 8.562 8.562 8.432 0.130 RESID 411 (A): N 124.837 124.837 128.340 -3.503 RESID 411 (A): HA 3.929 3.929 4.473 -0.544 RESID 411 (A): C 178.042 178.042 176.903 1.139 RESID 411 (A): CA 54.247 54.247 50.907 3.340 RESID 411 (A): CB 18.730 18.730 20.337 -1.607 RESID 411 (A): H 8.475 8.475 8.196 0.279 RESID 412 (L): N 119.893 119.893 120.376 -0.483 RESID 412 (L): HA 4.708 4.708 4.352 0.356 RESID 412 (L): C 174.281 174.281 175.309 -1.028 RESID 412 (L): CA 52.130 52.130 53.481 -1.351 RESID 412 (L): CB 42.645 42.645 40.798 1.847 RESID 412 (L): H 8.075 8.075 8.126 -0.051 RESID 413 (P): HA 4.453 4.453 4.570 -0.117 RESID 413 (P): C 177.094 177.094 177.199 -0.105 RESID 413 (P): CA 63.001 63.001 62.596 0.405 RESID 413 (P): CB 32.179 32.179 31.987 0.192 RESID 414 (T): N 114.256 114.256 117.555 -3.299 RESID 414 (T): HA 4.294 4.294 4.528 -0.234 RESID 414 (T): C 174.480 174.480 174.798 -0.318 RESID 414 (T): CA 61.757 61.757 61.926 -0.169 RESID 414 (T): CB 69.712 69.712 70.702 -0.990 RESID 414 (T): H 8.177 8.177 8.205 -0.028 RESID 415 (S): N 117.918 117.918 116.293 1.625 RESID 415 (S): HA 4.424 4.424 4.087 0.337 RESID 415 (S): C 173.689 173.689 173.644 0.045 RESID 415 (S): CA 58.072 58.072 59.928 -1.856 RESID 415 (S): CB 63.852 63.852 62.687 1.165 RESID 415 (S): H 8.193 8.193 8.402 -0.209 RESID 416 (H): N 121.537 121.537 121.509 0.028 RESID 416 (H): HA 4.942 4.942 4.850 0.092 RESID 416 (H): C 172.547 172.547 172.995 -0.448 RESID 416 (H): CA 53.702 53.702 53.223 0.479 RESID 416 (H): CB 29.462 29.462 30.353 -0.891 RESID 416 (H): H 8.373 8.373 8.443 -0.070 RESID 417 (P): HA 4.421 4.421 4.573 -0.152 RESID 417 (P): C 176.060 176.060 176.359 -0.299 RESID 417 (P): CA 63.448 63.448 62.964 0.484 RESID 417 (P): CB 32.159 32.159 32.512 -0.353 RESID 902 (G): N 108.524 108.524 107.798 0.726 RESID 902 (G): CA 45.359 45.359 44.861 0.498 RESID 902 (G): H 8.196 8.196 8.415 -0.219 RESID 903 (S): N 115.821 115.821 117.075 -1.254 RESID 903 (S): HA 4.403 4.403 4.524 -0.121 RESID 903 (S): CA 58.602 58.602 57.978 0.624 RESID 903 (S): CB 63.762 63.762 62.997 0.765 RESID 903 (S): H 8.354 8.354 7.715 0.639 RESID 904 (G): N 110.847 110.847 111.966 -1.119 RESID 904 (G): C 174.889 174.889 175.589 -0.700 RESID 904 (G): CA 45.594 45.594 45.507 0.087 RESID 904 (G): H 8.558 8.558 8.287 0.271 RESID 905 (G): N 108.922 108.922 111.210 -2.288 RESID 905 (G): C 174.452 174.452 174.491 -0.039 RESID 905 (G): CA 45.549 45.549 44.728 0.821 RESID 905 (G): H 8.307 8.307 7.953 0.354 RESID 906 (S): N 115.224 115.224 116.378 -1.154 RESID 906 (S): HA 4.552 4.552 4.434 0.118 RESID 906 (S): C 175.108 175.108 175.151 -0.043 RESID 906 (S): CA 58.647 58.647 58.612 0.035 RESID 906 (S): CB 64.091 64.091 64.273 -0.182 RESID 906 (S): H 8.362 8.362 7.807 0.555 RESID 907 (G): N 110.875 110.875 109.487 1.388 RESID 907 (G): C 173.335 173.335 173.119 0.216 RESID 907 (G): CA 45.010 45.010 43.915 1.095 RESID 907 (G): H 8.437 8.437 7.403 1.034 N HA C CA CB H RESID 79 (R): 1.539 -0.443 0.822 0.027 -1.435 -0.676 RESID 80 (L): 7.540 -0.260 1.261 0.348 -2.409 0.729 RESID 81 (F): -2.518 0.098 -0.020 -2.730 0.357 -0.838 RESID 82 (G): 6.507 ----- 0.241 1.082 ----- 0.506 RESID 83 (N): 1.632 0.370 1.519 -0.868 1.048 -0.090 RESID 84 (S): -2.156 ----- ----- 1.170 -1.510 0.467 RESID 85 (G): -0.288 ----- -0.334 0.303 ----- -0.088 RESID 86 (A): -5.061 -0.194 -0.811 0.641 -0.766 -0.017 RESID 87 (C): 0.148 -0.537 2.198 1.463 4.245 -0.696 RESID 88 (S): 4.686 -0.021 -1.531 2.301 0.466 1.001 RESID 89 (A): 0.850 0.522 -0.216 -0.367 1.948 1.386 RESID 90 (C): 1.949 0.301 1.065 -0.196 3.161 0.404 RESID 91 (G): 3.803 ----- 0.512 1.743 ----- -0.342 RESID 92 (Q): -1.189 0.208 0.647 -0.258 0.592 0.554 RESID 93 (S): -4.264 ----- -1.292 0.998 0.052 0.102 RESID 94 (I): -1.051 0.085 ----- -1.421 1.842 -0.161 RESID 95 (P): ----- -0.165 -0.640 0.874 0.614 ----- RESID 96 (A): -0.284 -0.229 0.386 0.945 0.739 -0.121 RESID 97 (S): -5.753 -0.152 -0.190 -0.428 0.050 -0.570 RESID 98 (E): 2.304 -0.143 1.021 0.120 -0.343 0.215 RESID 99 (L): 3.119 -0.356 0.540 0.940 -0.570 -0.259 RESID 100 (V): -3.976 0.029 0.688 -0.739 1.239 -0.079 RESID 101 (M): -4.542 -0.435 -0.225 -1.604 -0.861 -0.714 RESID 102 (R): 0.531 0.613 -0.564 -0.749 1.895 -0.629 RESID 103 (A): -5.309 0.392 -1.168 -1.368 2.358 -0.810 RESID 104 (Q): 3.925 -0.685 -2.055 1.183 -3.478 1.760 RESID 105 (G): -1.809 ----- -1.403 0.411 ----- 0.078 RESID 106 (N): 2.591 -0.133 -0.043 -0.382 0.712 -0.223 RESID 107 (V): 3.057 -0.073 -1.367 0.304 1.279 0.001 RESID 108 (Y): 2.659 1.246 3.045 -0.459 0.313 0.007 RESID 109 (H): -0.741 0.124 1.067 1.385 0.358 -0.026 RESID 110 (L): 2.553 -0.345 3.422 1.630 -1.412 0.319 RESID 111 (K): -3.630 -0.206 -0.364 -0.333 -0.057 0.321 RESID 112 (C): 0.923 -0.337 -1.915 0.533 4.757 -0.741 RESID 113 (F): 0.495 -0.319 -1.443 0.730 -0.361 -0.975 RESID 114 (T): -3.750 -0.624 -1.324 -1.847 0.081 -1.112 RESID 115 (C): 3.646 -0.816 0.924 1.724 3.535 -0.483 RESID 116 (S): 8.855 -0.511 -0.833 1.593 0.924 0.004 RESID 117 (T): 3.888 -0.084 -0.652 1.188 0.496 0.419 RESID 118 (C): 3.536 -0.526 1.551 0.962 -0.474 0.280 RESID 119 (R): -5.445 -0.022 0.548 1.057 -0.865 -0.678 RESID 120 (N): 1.158 -0.071 1.430 1.435 -1.504 0.043 RESID 121 (R): -0.876 -0.530 -0.453 0.974 -0.433 0.147 RESID 122 (L): -0.264 0.218 -0.193 -1.253 -1.310 -0.070 RESID 123 (V): 7.468 -0.120 -0.693 1.006 -2.170 0.188 RESID 124 (P): ----- -0.738 -0.710 -0.070 0.452 ----- RESID 125 (G): -1.624 ----- 0.332 -0.035 ----- 0.072 RESID 126 (D): 2.228 -0.263 1.611 1.733 -1.706 0.305 RESID 127 (R): 3.889 0.017 -0.289 -0.804 -0.668 0.220 RESID 128 (F): -0.328 0.285 -1.449 -1.123 1.401 -0.163 RESID 129 (H): -2.866 0.032 0.731 0.049 1.912 0.212 RESID 130 (Y): -1.462 0.231 0.061 -0.891 1.230 0.240 RESID 131 (I): -0.374 -0.002 0.375 -0.722 0.354 0.851 RESID 132 (N): -0.708 -0.089 0.327 0.219 -0.315 0.007 RESID 133 (G): -0.259 ----- 0.560 -0.031 ----- -1.181 RESID 134 (S): 3.514 0.531 -1.146 1.042 -0.107 1.019 RESID 135 (L): -1.006 0.599 2.656 -0.815 2.186 0.505 RESID 136 (F): -2.792 0.944 0.167 1.275 1.308 0.055 RESID 137 (C): 3.205 0.148 -0.364 0.079 0.672 0.545 RESID 138 (E): -4.016 -0.052 1.486 0.824 -0.245 -0.593 RESID 139 (H): -0.334 -0.097 0.678 -0.416 -1.365 -0.021 RESID 140 (D): -0.116 0.229 -0.848 1.085 2.211 -0.179 RESID 141 (R): -0.225 -0.488 -0.023 -1.160 -0.779 -0.490 RESID 142 (P): ----- -0.103 -0.120 -0.053 -0.646 ----- RESID 143 (T): 0.528 -0.313 0.127 0.551 0.231 -0.175 RESID 144 (A): -0.108 -0.180 0.712 0.306 0.042 0.597 RESID 145 (L): -1.416 -0.059 2.294 -0.557 1.552 -0.200 RESID 146 (I): 1.907 -0.291 1.256 2.464 -2.040 0.286 RESID 405 (A): 4.805 0.168 ----- -0.598 -1.789 0.735 RESID 406 (P): ----- 0.310 -2.538 -3.096 0.758 ----- RESID 407 (F): -0.102 -0.075 2.152 1.127 -2.749 0.279 RESID 408 (P): ----- 0.136 0.794 0.672 2.337 ----- RESID 409 (E): -4.640 0.074 -0.742 0.501 1.889 0.083 RESID 410 (A): 1.032 -0.390 0.871 0.037 0.505 0.130 RESID 411 (A): -3.503 -0.544 1.139 3.340 -1.607 0.279 RESID 412 (L): -0.483 0.356 -1.028 -1.351 1.847 -0.051 RESID 413 (P): ----- -0.117 -0.105 0.405 0.192 ----- RESID 414 (T): -3.299 -0.234 -0.318 -0.169 -0.990 -0.028 RESID 415 (S): 1.625 0.337 0.045 -1.856 1.165 -0.209 RESID 416 (H): 0.028 0.092 -0.448 0.479 -0.891 -0.070 RESID 417 (P): ----- -0.152 -0.299 0.484 -0.353 ----- RESID 902 (G): 0.726 ----- ----- 0.498 ----- -0.219 RESID 903 (S): -1.254 -0.121 ----- 0.624 0.765 0.639 RESID 904 (G): -1.119 ----- -0.700 0.087 ----- 0.271 RESID 905 (G): -2.288 ----- -0.039 0.821 ----- 0.354 RESID 906 (S): -1.154 0.118 -0.043 0.035 -0.182 0.555 RESID 907 (G): 1.388 ----- 0.216 1.095 ----- 1.034 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 81 Average Difference: -0.222 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 94 Average Difference: 0.034 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 83 Average Difference: -0.122 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 88 Average Difference: -0.224 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 78 Average Difference: -0.242 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 81 Average Difference: -0.047 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 120.623 3.792 RESID 78 (I): HA 4.042 4.042 4.550 -0.508 RESID 78 (I): C 175.260 175.260 176.254 -0.994 RESID 78 (I): CA 60.727 60.727 60.682 0.045 RESID 78 (I): CB 38.922 38.922 37.489 1.433 RESID 78 (I): H 8.025 8.025 7.872 0.153 RESID 79 (R): N 125.999 125.999 127.106 -1.107 RESID 79 (R): HA 4.215 4.215 4.301 -0.086 RESID 79 (R): C 175.494 175.494 176.671 -1.177 RESID 79 (R): CA 55.856 55.856 57.943 -2.087 RESID 79 (R): CB 30.774 30.774 30.651 0.123 RESID 79 (R): H 8.249 8.249 8.685 -0.436 RESID 80 (L): N 124.427 124.427 118.798 5.629 RESID 80 (L): HA 4.292 4.292 4.373 -0.081 RESID 80 (L): C 176.785 176.785 175.803 0.982 RESID 80 (L): CA 54.820 54.820 54.569 0.251 RESID 80 (L): CB 42.520 42.520 42.168 0.352 RESID 80 (L): H 8.190 8.190 8.078 0.112 RESID 81 (F): N 120.462 120.462 119.833 0.629 RESID 81 (F): HA 4.624 4.624 4.114 0.510 RESID 81 (F): C 176.212 176.212 175.889 0.323 RESID 81 (F): CA 57.570 57.570 58.419 -0.849 RESID 81 (F): CB 39.802 39.802 37.109 2.693 RESID 81 (F): H 8.244 8.244 7.574 0.670 RESID 82 (G): N 110.003 110.003 110.438 -0.435 RESID 82 (G): C 173.730 173.730 174.206 -0.476 RESID 82 (G): CA 45.415 45.415 45.352 0.063 RESID 82 (G): H 8.351 8.351 8.886 -0.535 RESID 83 (N): N 118.840 118.840 117.008 1.832 RESID 83 (N): HA 4.794 4.794 4.482 0.312 RESID 83 (N): C 175.312 175.312 175.159 0.153 RESID 83 (N): CA 52.996 52.996 53.793 -0.797 RESID 83 (N): CB 39.137 39.137 38.368 0.769 RESID 83 (N): H 8.325 8.325 7.834 0.491 RESID 84 (S): N 116.555 116.555 114.495 2.060 RESID 84 (S): CA 58.823 58.823 59.756 -0.933 RESID 84 (S): CB 63.887 63.887 64.743 -0.856 RESID 84 (S): H 8.463 8.463 7.944 0.519 RESID 85 (G): N 109.826 109.826 109.120 0.706 RESID 85 (G): C 172.709 172.709 171.913 0.796 RESID 85 (G): CA 45.153 45.153 45.357 -0.204 RESID 85 (G): H 8.341 8.341 7.794 0.547 RESID 86 (A): N 122.100 122.100 122.493 -0.393 RESID 86 (A): HA 4.447 4.447 4.745 -0.298 RESID 86 (A): C 175.383 175.383 175.436 -0.053 RESID 86 (A): CA 50.523 50.523 50.685 -0.162 RESID 86 (A): CB 20.712 20.712 21.679 -0.967 RESID 86 (A): H 7.703 7.703 7.928 -0.225 RESID 87 (C): N 121.922 121.922 118.419 3.503 RESID 87 (C): HA 4.197 4.197 4.804 -0.607 RESID 87 (C): C 178.454 178.454 175.482 2.972 RESID 87 (C): CA 58.515 58.515 56.344 2.171 RESID 87 (C): CB 31.600 31.600 29.837 1.763 RESID 87 (C): H 7.968 7.968 8.287 -0.319 RESID 88 (S): N 126.804 126.804 120.031 6.773 RESID 88 (S): HA 4.174 4.174 4.421 -0.247 RESID 88 (S): C 173.647 173.647 174.537 -0.890 RESID 88 (S): CA 62.158 62.158 60.103 2.055 RESID 88 (S): CB 63.401 63.401 62.860 0.541 RESID 88 (S): H 9.202 9.202 8.535 0.667 RESID 89 (A): N 123.763 123.763 123.687 0.076 RESID 89 (A): HA 4.836 4.836 4.424 0.412 RESID 89 (A): C 178.007 178.007 178.489 -0.482 RESID 89 (A): CA 53.933 53.933 53.878 0.055 RESID 89 (A): CB 21.245 21.245 19.378 1.867 RESID 89 (A): H 8.964 8.964 8.031 0.933 RESID 90 (C): N 115.099 115.099 114.023 1.076 RESID 90 (C): HA 5.032 5.032 4.859 0.173 RESID 90 (C): C 177.164 177.164 176.491 0.673 RESID 90 (C): CA 58.754 58.754 58.747 0.007 RESID 90 (C): CB 31.688 31.688 29.686 2.002 RESID 90 (C): H 8.078 8.078 8.050 0.028 RESID 91 (G): N 112.869 112.869 110.368 2.501 RESID 91 (G): C 173.725 173.725 173.935 -0.210 RESID 91 (G): CA 46.303 46.303 45.127 1.176 RESID 91 (G): H 7.996 7.996 8.151 -0.155 RESID 92 (Q): N 119.848 119.848 120.293 -0.445 RESID 92 (Q): HA 4.575 4.575 4.473 0.102 RESID 92 (Q): C 176.015 176.015 176.367 -0.352 RESID 92 (Q): CA 54.954 54.954 55.587 -0.633 RESID 92 (Q): CB 30.026 30.026 30.479 -0.453 RESID 92 (Q): H 8.341 8.341 7.696 0.645 RESID 93 (S): N 116.734 116.734 115.397 1.337 RESID 93 (S): C 173.776 173.776 174.899 -1.123 RESID 93 (S): CA 59.491 59.491 58.944 0.547 RESID 93 (S): CB 63.707 63.707 63.797 -0.090 RESID 93 (S): H 8.656 8.656 8.575 0.081 RESID 94 (I): N 126.045 126.045 121.722 4.323 RESID 94 (I): HA 4.342 4.342 4.890 -0.548 RESID 94 (I): CA 58.525 58.525 58.478 0.047 RESID 94 (I): CB 39.907 39.907 38.980 0.927 RESID 94 (I): H 8.281 8.281 8.553 -0.272 RESID 95 (P): HA 4.473 4.473 4.667 -0.194 RESID 95 (P): C 176.605 176.605 177.738 -1.133 RESID 95 (P): CA 62.852 62.852 62.009 0.843 RESID 95 (P): CB 32.791 32.791 32.231 0.560 RESID 96 (A): N 122.591 122.591 124.350 -1.759 RESID 96 (A): HA 4.000 4.000 4.164 -0.164 RESID 96 (A): C 177.763 177.763 177.608 0.155 RESID 96 (A): CA 54.605 54.605 54.002 0.603 RESID 96 (A): CB 19.106 19.106 18.415 0.691 RESID 96 (A): H 8.400 8.400 8.636 -0.237 RESID 97 (S): N 107.288 107.288 111.820 -4.532 RESID 97 (S): HA 4.270 4.270 4.415 -0.145 RESID 97 (S): C 174.625 174.625 174.615 0.010 RESID 97 (S): CA 58.532 58.532 58.384 0.148 RESID 97 (S): CB 63.538 63.538 63.484 0.054 RESID 97 (S): H 7.796 7.796 8.039 -0.243 RESID 98 (E): N 124.231 124.231 122.125 2.106 RESID 98 (E): HA 4.257 4.257 4.538 -0.281 RESID 98 (E): C 175.476 175.476 174.354 1.122 RESID 98 (E): CA 56.521 56.521 55.675 0.846 RESID 98 (E): CB 31.081 31.081 31.860 -0.779 RESID 98 (E): H 7.649 7.649 7.540 0.109 RESID 99 (L): N 122.696 122.696 123.484 -0.788 RESID 99 (L): HA 4.505 4.505 4.571 -0.066 RESID 99 (L): C 176.253 176.253 175.708 0.545 RESID 99 (L): CA 54.635 54.635 54.011 0.624 RESID 99 (L): CB 42.967 42.967 43.935 -0.968 RESID 99 (L): H 8.250 8.250 8.468 -0.218 RESID 100 (V): N 112.933 112.933 116.434 -3.501 RESID 100 (V): HA 4.903 4.903 4.655 0.248 RESID 100 (V): C 175.544 175.544 175.256 0.288 RESID 100 (V): CA 58.747 58.747 58.877 -0.130 RESID 100 (V): CB 35.898 35.898 33.070 2.828 RESID 100 (V): H 8.934 8.934 8.953 -0.019 RESID 101 (M): N 116.964 116.964 125.484 -8.520 RESID 101 (M): HA 4.676 4.676 4.581 0.095 RESID 101 (M): C 175.197 175.197 174.834 0.363 RESID 101 (M): CA 52.397 52.397 55.160 -2.763 RESID 101 (M): CB 34.490 34.490 32.642 1.848 RESID 101 (M): H 8.299 8.299 8.977 -0.678 RESID 102 (R): N 122.278 122.278 125.682 -3.404 RESID 102 (R): HA 5.154 5.154 5.135 0.019 RESID 102 (R): C 175.008 175.008 174.342 0.666 RESID 102 (R): CA 54.850 54.850 54.983 -0.133 RESID 102 (R): CB 32.335 32.335 32.469 -0.134 RESID 102 (R): H 8.112 8.112 8.443 -0.331 RESID 103 (A): N 123.373 123.373 129.175 -5.802 RESID 103 (A): HA 4.599 4.599 4.469 0.130 RESID 103 (A): C 176.137 176.137 177.574 -1.437 RESID 103 (A): CA 52.049 52.049 52.947 -0.898 RESID 103 (A): CB 21.835 21.835 18.937 2.898 RESID 103 (A): H 8.129 8.129 8.528 -0.399 RESID 104 (Q): N 120.352 120.352 119.978 0.374 RESID 104 (Q): HA 3.802 3.802 4.361 -0.559 RESID 104 (Q): C 175.032 175.032 177.275 -2.243 RESID 104 (Q): CA 56.385 56.385 57.128 -0.743 RESID 104 (Q): CB 25.801 25.801 29.424 -3.623 RESID 104 (Q): H 9.312 9.312 8.352 0.960 RESID 105 (G): N 105.580 105.580 106.590 -1.010 RESID 105 (G): C 173.414 173.414 174.393 -0.979 RESID 105 (G): CA 45.475 45.475 44.532 0.943 RESID 105 (G): H 8.493 8.493 8.609 -0.116 RESID 106 (N): N 120.347 120.347 118.778 1.569 RESID 106 (N): HA 4.820 4.820 4.851 -0.031 RESID 106 (N): C 174.060 174.060 173.350 0.710 RESID 106 (N): CA 51.777 51.777 52.295 -0.518 RESID 106 (N): CB 41.604 41.604 40.981 0.623 RESID 106 (N): H 8.085 8.085 7.900 0.185 RESID 107 (V): N 118.992 118.992 114.505 4.487 RESID 107 (V): HA 4.774 4.774 4.785 -0.011 RESID 107 (V): C 173.066 173.066 173.462 -0.396 RESID 107 (V): CA 60.576 60.576 59.897 0.679 RESID 107 (V): CB 34.475 34.475 34.472 0.003 RESID 107 (V): H 8.207 8.207 8.010 0.197 RESID 108 (Y): N 121.397 121.397 119.793 1.604 RESID 108 (Y): HA 5.930 5.930 4.790 1.140 RESID 108 (Y): C 177.709 177.709 174.815 2.894 RESID 108 (Y): CA 56.002 56.002 56.299 -0.297 RESID 108 (Y): CB 42.938 42.938 42.234 0.704 RESID 108 (Y): H 8.681 8.681 8.558 0.123 RESID 109 (H): N 120.399 120.399 119.344 1.055 RESID 109 (H): HA 4.757 4.757 4.539 0.218 RESID 109 (H): C 178.297 178.297 176.520 1.777 RESID 109 (H): CA 59.269 59.269 57.516 1.753 RESID 109 (H): CB 31.439 31.439 30.773 0.666 RESID 109 (H): H 8.681 8.681 8.719 -0.038 RESID 110 (L): N 124.629 124.629 119.521 5.108 RESID 110 (L): HA 3.882 3.882 4.118 -0.236 RESID 110 (L): C 180.956 180.956 178.295 2.661 RESID 110 (L): CA 60.072 60.072 58.020 2.051 RESID 110 (L): CB 40.482 40.482 42.399 -1.917 RESID 110 (L): H 8.924 8.924 8.696 0.228 RESID 111 (K): N 112.542 112.542 114.316 -1.774 RESID 111 (K): HA 3.996 3.996 4.279 -0.283 RESID 111 (K): C 176.711 176.711 176.373 0.338 RESID 111 (K): CA 57.937 57.937 57.624 0.312 RESID 111 (K): CB 31.709 31.709 31.454 0.255 RESID 111 (K): H 8.586 8.586 8.361 0.225 RESID 112 (C): N 117.897 117.897 116.733 1.164 RESID 112 (C): HA 4.392 4.392 4.870 -0.478 RESID 112 (C): C 173.923 173.923 175.275 -1.352 RESID 112 (C): CA 60.255 60.255 58.728 1.527 RESID 112 (C): CB 31.434 31.434 28.000 3.434 RESID 112 (C): H 7.439 7.439 7.961 -0.522 RESID 113 (F): N 126.150 126.150 125.512 0.638 RESID 113 (F): HA 4.081 4.081 4.432 -0.351 RESID 113 (F): C 172.777 172.777 173.561 -0.784 RESID 113 (F): CA 57.131 57.131 56.624 0.507 RESID 113 (F): CB 36.809 36.809 37.104 -0.295 RESID 113 (F): H 7.467 7.467 8.325 -0.858 RESID 114 (T): N 112.302 112.302 112.628 -0.326 RESID 114 (T): HA 4.577 4.577 5.319 -0.742 RESID 114 (T): C 172.592 172.592 174.020 -1.428 RESID 114 (T): CA 57.922 57.922 59.118 -1.196 RESID 114 (T): CB 72.187 72.187 72.153 0.034 RESID 114 (T): H 6.895 6.895 7.945 -1.050 RESID 115 (C): N 121.388 121.388 118.658 2.730 RESID 115 (C): HA 3.790 3.790 4.542 -0.752 RESID 115 (C): C 177.309 177.309 176.476 0.833 RESID 115 (C): CA 59.284 59.284 57.251 2.033 RESID 115 (C): CB 31.621 31.621 28.356 3.265 RESID 115 (C): H 7.981 7.981 8.230 -0.249 RESID 116 (S): N 127.333 127.333 117.646 9.687 RESID 116 (S): HA 4.066 4.066 4.469 -0.403 RESID 116 (S): C 174.522 174.522 175.387 -0.865 RESID 116 (S): CA 61.507 61.507 60.390 1.117 RESID 116 (S): CB 63.619 63.619 62.674 0.945 RESID 116 (S): H 9.064 9.064 8.471 0.593 RESID 117 (T): N 121.020 121.020 115.715 5.305 RESID 117 (T): HA 4.384 4.384 4.424 -0.040 RESID 117 (T): C 174.713 174.713 175.147 -0.434 RESID 117 (T): CA 65.378 65.378 64.082 1.296 RESID 117 (T): CB 69.656 69.656 69.329 0.327 RESID 117 (T): H 8.939 8.939 8.546 0.393 RESID 118 (C): N 120.215 120.215 116.997 3.218 RESID 118 (C): HA 4.348 4.348 4.898 -0.550 RESID 118 (C): C 176.041 176.041 174.041 2.000 RESID 118 (C): CA 59.487 59.487 57.554 1.933 RESID 118 (C): CB 29.824 29.824 29.629 0.195 RESID 118 (C): H 8.180 8.180 7.742 0.438 RESID 119 (R): N 114.664 114.664 118.937 -4.273 RESID 119 (R): HA 4.111 4.111 4.080 0.031 RESID 119 (R): C 174.910 174.910 174.811 0.099 RESID 119 (R): CA 57.573 57.573 56.486 1.087 RESID 119 (R): CB 26.358 26.358 27.642 -1.284 RESID 119 (R): H 7.545 7.545 8.079 -0.534 RESID 120 (N): N 118.962 118.962 118.374 0.588 RESID 120 (N): HA 4.752 4.752 4.625 0.127 RESID 120 (N): C 175.950 175.950 174.878 1.072 RESID 120 (N): CA 53.504 53.504 52.804 0.700 RESID 120 (N): CB 39.298 39.298 39.765 -0.467 RESID 120 (N): H 8.232 8.232 8.109 0.123 RESID 121 (R): N 122.104 122.104 125.884 -3.780 RESID 121 (R): HA 3.985 3.985 4.398 -0.413 RESID 121 (R): C 175.638 175.638 176.043 -0.405 RESID 121 (R): CA 57.184 57.184 56.343 0.841 RESID 121 (R): CB 30.567 30.567 29.890 0.677 RESID 121 (R): H 8.603 8.603 8.453 0.150 RESID 122 (L): N 127.225 127.225 128.644 -1.419 RESID 122 (L): HA 4.529 4.529 4.268 0.261 RESID 122 (L): C 175.345 175.345 175.811 -0.466 RESID 122 (L): CA 53.827 53.827 54.963 -1.136 RESID 122 (L): CB 41.572 41.572 42.255 -0.684 RESID 122 (L): H 8.094 8.094 8.356 -0.262 RESID 123 (V): N 121.030 121.030 117.579 3.451 RESID 123 (V): HA 4.475 4.475 4.585 -0.110 RESID 123 (V): C 173.190 173.190 173.842 -0.652 RESID 123 (V): CA 59.031 59.031 58.200 0.831 RESID 123 (V): CB 31.454 31.454 33.250 -1.796 RESID 123 (V): H 8.416 8.416 8.093 0.323 RESID 124 (P): HA 3.640 3.640 4.411 -0.771 RESID 124 (P): C 177.425 177.425 177.201 0.224 RESID 124 (P): CA 64.032 64.032 63.272 0.760 RESID 124 (P): CB 31.235 31.235 30.413 0.822 RESID 125 (G): N 113.120 113.120 112.816 0.304 RESID 125 (G): C 174.384 174.384 173.942 0.442 RESID 125 (G): CA 45.103 45.103 44.892 0.211 RESID 125 (G): H 8.574 8.574 8.394 0.180 RESID 126 (D): N 122.488 122.488 120.068 2.420 RESID 126 (D): HA 4.723 4.723 4.990 -0.267 RESID 126 (D): C 176.558 176.558 174.718 1.840 RESID 126 (D): CA 54.324 54.324 52.650 1.674 RESID 126 (D): CB 41.602 41.602 43.485 -1.883 RESID 126 (D): H 8.476 8.476 8.135 0.341 RESID 127 (R): N 122.074 122.074 119.482 2.592 RESID 127 (R): HA 5.047 5.047 5.081 -0.034 RESID 127 (R): C 175.671 175.671 175.275 0.396 RESID 127 (R): CA 55.559 55.559 56.164 -0.605 RESID 127 (R): CB 30.862 30.862 32.481 -1.619 RESID 127 (R): H 8.697 8.697 8.521 0.176 RESID 128 (F): N 120.179 120.179 121.388 -1.209 RESID 128 (F): HA 5.194 5.194 4.938 0.256 RESID 128 (F): C 171.304 171.304 172.810 -1.506 RESID 128 (F): CA 55.427 55.427 55.748 -0.321 RESID 128 (F): CB 43.513 43.513 41.921 1.592 RESID 128 (F): H 8.869 8.869 9.237 -0.368 RESID 129 (H): N 118.586 118.586 119.732 -1.146 RESID 129 (H): HA 4.681 4.681 4.619 0.062 RESID 129 (H): C 173.764 173.764 172.882 0.882 RESID 129 (H): CA 54.810 54.810 54.750 0.060 RESID 129 (H): CB 34.983 34.983 33.312 1.671 RESID 129 (H): H 9.292 9.292 8.950 0.342 RESID 130 (Y): N 125.995 125.995 128.400 -2.405 RESID 130 (Y): HA 5.719 5.719 5.466 0.253 RESID 130 (Y): C 174.625 174.625 174.558 0.067 RESID 130 (Y): CA 56.182 56.182 56.662 -0.480 RESID 130 (Y): CB 40.279 40.279 39.132 1.147 RESID 130 (Y): H 8.865 8.865 8.390 0.475 RESID 131 (I): N 126.610 126.610 127.221 -0.611 RESID 131 (I): HA 4.323 4.323 4.321 0.002 RESID 131 (I): C 175.516 175.516 175.324 0.192 RESID 131 (I): CA 59.727 59.727 60.226 -0.499 RESID 131 (I): CB 41.170 41.170 39.221 1.949 RESID 131 (I): H 8.889 8.889 8.006 0.883 RESID 132 (N): N 126.614 126.614 127.627 -1.013 RESID 132 (N): HA 4.361 4.361 4.399 -0.038 RESID 132 (N): C 175.421 175.421 175.027 0.394 RESID 132 (N): CA 53.933 53.933 53.707 0.226 RESID 132 (N): CB 37.340 37.340 37.771 -0.431 RESID 132 (N): H 9.375 9.375 9.274 0.101 RESID 133 (G): N 102.667 102.667 102.525 0.142 RESID 133 (G): C 173.969 173.969 173.232 0.737 RESID 133 (G): CA 45.395 45.395 45.038 0.357 RESID 133 (G): H 7.417 7.417 8.067 -0.650 RESID 134 (S): N 117.123 117.123 113.990 3.133 RESID 134 (S): HA 4.743 4.743 4.454 0.289 RESID 134 (S): C 170.825 170.825 172.338 -1.513 RESID 134 (S): CA 57.754 57.754 57.021 0.733 RESID 134 (S): CB 66.060 66.060 65.910 0.150 RESID 134 (S): H 7.639 7.639 6.978 0.661 RESID 135 (L): N 122.242 122.242 123.717 -1.475 RESID 135 (L): HA 5.214 5.214 4.824 0.390 RESID 135 (L): C 177.735 177.735 174.983 2.752 RESID 135 (L): CA 53.429 53.429 54.046 -0.617 RESID 135 (L): CB 44.685 44.685 42.659 2.026 RESID 135 (L): H 8.236 8.236 8.534 -0.298 RESID 136 (F): N 118.689 118.689 119.830 -1.141 RESID 136 (F): HA 5.990 5.990 5.086 0.904 RESID 136 (F): C 175.971 175.971 175.280 0.691 RESID 136 (F): CA 56.904 56.904 56.356 0.548 RESID 136 (F): CB 44.329 44.329 43.374 0.955 RESID 136 (F): H 9.221 9.221 8.831 0.390 RESID 137 (C): N 121.328 121.328 117.461 3.867 RESID 137 (C): HA 4.966 4.966 5.123 -0.157 RESID 137 (C): C 175.030 175.030 175.597 -0.567 RESID 137 (C): CA 57.553 57.553 56.215 1.338 RESID 137 (C): CB 30.225 30.225 31.069 -0.844 RESID 137 (C): H 9.716 9.716 9.006 0.710 RESID 138 (E): N 118.055 118.055 120.115 -2.060 RESID 138 (E): HA 4.143 4.143 4.143 -0.000 RESID 138 (E): C 178.535 178.535 177.633 0.902 RESID 138 (E): CA 59.569 59.569 59.492 0.077 RESID 138 (E): CB 29.895 29.895 29.893 0.002 RESID 138 (E): H 8.476 8.476 8.948 -0.472 RESID 139 (H): N 117.190 117.190 117.094 0.096 RESID 139 (H): HA 4.430 4.430 4.422 0.008 RESID 139 (H): C 175.584 175.584 176.156 -0.572 RESID 139 (H): CA 58.130 58.130 58.170 -0.040 RESID 139 (H): CB 28.946 28.946 30.000 -1.054 RESID 139 (H): H 8.365 8.365 7.728 0.637 RESID 140 (D): N 118.373 118.373 118.900 -0.527 RESID 140 (D): HA 4.956 4.956 4.444 0.512 RESID 140 (D): C 174.258 174.258 176.543 -2.285 RESID 140 (D): CA 54.319 54.319 56.298 -1.979 RESID 140 (D): CB 42.317 42.317 41.962 0.355 RESID 140 (D): H 8.082 8.082 7.809 0.273 RESID 141 (R): N 121.880 121.880 117.312 4.568 RESID 141 (R): HA 3.616 3.616 3.295 0.321 RESID 141 (R): C 173.939 173.939 173.217 0.722 RESID 141 (R): CA 54.722 54.722 55.794 -1.073 RESID 141 (R): CB 29.423 29.423 28.840 0.583 RESID 141 (R): H 7.120 7.120 7.637 -0.517 RESID 142 (P): HA 4.250 4.250 4.227 0.023 RESID 142 (P): C 176.688 176.688 176.941 -0.253 RESID 142 (P): CA 62.699 62.699 62.668 0.031 RESID 142 (P): CB 31.249 31.249 30.198 1.051 RESID 143 (T): N 115.472 115.472 120.080 -4.608 RESID 143 (T): HA 3.924 3.924 4.146 -0.222 RESID 143 (T): C 174.890 174.890 173.650 1.240 RESID 143 (T): CA 63.099 63.099 62.471 0.627 RESID 143 (T): CB 69.197 69.197 67.133 2.064 RESID 143 (T): H 8.015 8.015 8.030 -0.015 RESID 144 (A): N 124.502 124.502 125.811 -1.309 RESID 144 (A): HA 4.200 4.200 4.447 -0.247 RESID 144 (A): C 177.656 177.656 176.981 0.675 RESID 144 (A): CA 52.807 52.807 52.824 -0.017 RESID 144 (A): CB 19.005 19.005 20.372 -1.367 RESID 144 (A): H 8.130 8.130 8.592 -0.462 RESID 145 (L): N 119.506 119.506 121.576 -2.070 RESID 145 (L): HA 4.276 4.276 4.440 -0.164 RESID 145 (L): C 177.574 177.574 175.886 1.688 RESID 145 (L): CA 55.067 55.067 53.882 1.185 RESID 145 (L): CB 42.231 42.231 42.285 -0.054 RESID 145 (L): H 7.897 7.897 8.164 -0.267 RESID 146 (I): N 120.683 120.683 115.229 5.454 RESID 146 (I): HA 4.055 4.055 4.219 -0.164 RESID 146 (I): C 176.259 176.259 175.988 0.271 RESID 146 (I): CA 61.486 61.486 60.247 1.239 RESID 146 (I): CB 38.629 38.629 38.746 -0.117 RESID 146 (I): H 7.842 7.842 7.440 0.402 RESID 405 (A): N 133.214 133.214 129.344 3.870 RESID 405 (A): HA 4.471 4.471 3.515 0.956 RESID 405 (A): CA 50.818 50.818 51.004 -0.186 RESID 405 (A): CB 17.047 17.047 18.539 -1.492 RESID 405 (A): H 9.651 9.651 8.531 1.120 RESID 406 (P): HA 4.587 4.587 4.362 0.225 RESID 406 (P): C 174.175 174.175 175.437 -1.262 RESID 406 (P): CA 61.942 61.942 62.535 -0.593 RESID 406 (P): CB 32.989 32.989 32.549 0.440 RESID 407 (F): N 113.077 113.077 117.891 -4.814 RESID 407 (F): HA 4.504 4.504 4.545 -0.041 RESID 407 (F): C 174.954 174.954 174.979 -0.025 RESID 407 (F): CA 57.263 57.263 55.797 1.466 RESID 407 (F): CB 38.318 38.318 38.737 -0.419 RESID 407 (F): H 7.899 7.899 8.314 -0.415 RESID 408 (P): HA 4.753 4.753 4.524 0.229 RESID 408 (P): C 175.865 175.865 175.617 0.248 RESID 408 (P): CA 62.926 62.926 62.819 0.107 RESID 408 (P): CB 33.457 33.457 31.581 1.876 RESID 409 (E): N 119.349 119.349 124.018 -4.669 RESID 409 (E): HA 4.723 4.723 4.596 0.127 RESID 409 (E): C 174.291 174.291 175.311 -1.020 RESID 409 (E): CA 54.180 54.180 54.078 0.102 RESID 409 (E): CB 34.429 34.429 33.208 1.221 RESID 409 (E): H 8.813 8.813 8.712 0.101 RESID 410 (A): N 124.017 124.017 123.346 0.671 RESID 410 (A): HA 4.331 4.331 4.541 -0.210 RESID 410 (A): C 178.181 178.181 176.671 1.510 RESID 410 (A): CA 52.241 52.241 52.655 -0.414 RESID 410 (A): CB 19.102 19.102 19.409 -0.307 RESID 410 (A): H 8.562 8.562 8.477 0.085 RESID 411 (A): N 124.837 124.837 126.330 -1.493 RESID 411 (A): HA 3.929 3.929 4.482 -0.553 RESID 411 (A): C 178.042 178.042 176.410 1.632 RESID 411 (A): CA 54.247 54.247 52.326 1.921 RESID 411 (A): CB 18.730 18.730 19.220 -0.490 RESID 411 (A): H 8.475 8.475 8.380 0.095 RESID 412 (L): N 119.893 119.893 122.342 -2.449 RESID 412 (L): HA 4.708 4.708 4.715 -0.007 RESID 412 (L): C 174.281 174.281 174.668 -0.387 RESID 412 (L): CA 52.130 52.130 51.437 0.693 RESID 412 (L): CB 42.645 42.645 43.580 -0.935 RESID 412 (L): H 8.075 8.075 8.013 0.062 RESID 413 (P): HA 4.453 4.453 4.743 -0.290 RESID 413 (P): C 177.094 177.094 177.163 -0.069 RESID 413 (P): CA 63.001 63.001 61.943 1.058 RESID 413 (P): CB 32.179 32.179 32.162 0.017 RESID 414 (T): N 114.256 114.256 122.003 -7.747 RESID 414 (T): HA 4.294 4.294 4.169 0.125 RESID 414 (T): C 174.480 174.480 174.356 0.124 RESID 414 (T): CA 61.757 61.757 63.954 -2.197 RESID 414 (T): CB 69.712 69.712 69.052 0.660 RESID 414 (T): H 8.177 8.177 8.547 -0.370 RESID 415 (S): N 117.918 117.918 121.230 -3.312 RESID 415 (S): HA 4.424 4.424 4.573 -0.149 RESID 415 (S): C 173.689 173.689 173.904 -0.215 RESID 415 (S): CA 58.072 58.072 57.133 0.939 RESID 415 (S): CB 63.852 63.852 64.899 -1.047 RESID 415 (S): H 8.193 8.193 8.733 -0.540 RESID 416 (H): N 121.537 121.537 120.875 0.662 RESID 416 (H): HA 4.942 4.942 4.564 0.378 RESID 416 (H): C 172.547 172.547 174.041 -1.494 RESID 416 (H): CA 53.702 53.702 54.793 -1.091 RESID 416 (H): CB 29.462 29.462 29.656 -0.194 RESID 416 (H): H 8.373 8.373 8.442 -0.069 RESID 417 (P): HA 4.421 4.421 4.415 0.006 RESID 417 (P): C 176.060 176.060 175.883 0.177 RESID 417 (P): CA 63.448 63.448 62.823 0.625 RESID 417 (P): CB 32.159 32.159 30.576 1.583 RESID 902 (G): N 108.524 108.524 111.187 -2.663 RESID 902 (G): CA 45.359 45.359 45.393 -0.034 RESID 902 (G): H 8.196 8.196 7.856 0.340 RESID 903 (S): N 115.821 115.821 117.334 -1.513 RESID 903 (S): HA 4.403 4.403 4.122 0.281 RESID 903 (S): CA 58.602 58.602 59.114 -0.512 RESID 903 (S): CB 63.762 63.762 61.684 2.078 RESID 903 (S): H 8.354 8.354 8.464 -0.110 RESID 904 (G): N 110.847 110.847 107.835 3.012 RESID 904 (G): C 174.889 174.889 174.753 0.136 RESID 904 (G): CA 45.594 45.594 44.685 0.909 RESID 904 (G): H 8.558 8.558 8.074 0.484 RESID 905 (G): N 108.922 108.922 111.931 -3.009 RESID 905 (G): C 174.452 174.452 174.224 0.228 RESID 905 (G): CA 45.549 45.549 44.252 1.297 RESID 905 (G): H 8.307 8.307 8.540 -0.233 RESID 906 (S): N 115.224 115.224 117.382 -2.158 RESID 906 (S): HA 4.552 4.552 4.273 0.279 RESID 906 (S): C 175.108 175.108 174.247 0.861 RESID 906 (S): CA 58.647 58.647 59.844 -1.197 RESID 906 (S): CB 64.091 64.091 63.900 0.191 RESID 906 (S): H 8.362 8.362 7.602 0.760 RESID 907 (G): N 110.875 110.875 111.712 -0.837 RESID 907 (G): C 173.335 173.335 173.106 0.229 RESID 907 (G): CA 45.010 45.010 44.112 0.898 RESID 907 (G): H 8.437 8.437 8.299 0.138 N HA C CA CB H RESID 79 (R): -1.107 -0.086 -1.177 -2.087 0.123 -0.436 RESID 80 (L): 5.629 -0.081 0.982 0.251 0.352 0.112 RESID 81 (F): 0.629 0.510 0.323 -0.849 2.693 0.670 RESID 82 (G): -0.435 ----- -0.476 0.063 ----- -0.535 RESID 83 (N): 1.832 0.312 0.153 -0.797 0.769 0.491 RESID 84 (S): 2.060 ----- ----- -0.933 -0.856 0.519 RESID 85 (G): 0.706 ----- 0.796 -0.204 ----- 0.547 RESID 86 (A): -0.393 -0.298 -0.053 -0.162 -0.967 -0.225 RESID 87 (C): 3.503 -0.607 2.972 2.171 1.763 -0.319 RESID 88 (S): 6.773 -0.247 -0.890 2.055 0.541 0.667 RESID 89 (A): 0.076 0.412 -0.482 0.055 1.867 0.933 RESID 90 (C): 1.076 0.173 0.673 0.007 2.002 0.028 RESID 91 (G): 2.501 ----- -0.210 1.176 ----- -0.155 RESID 92 (Q): -0.445 0.102 -0.352 -0.633 -0.453 0.645 RESID 93 (S): 1.337 ----- -1.123 0.547 -0.090 0.081 RESID 94 (I): 4.323 -0.548 ----- 0.047 0.927 -0.272 RESID 95 (P): ----- -0.194 -1.133 0.843 0.560 ----- RESID 96 (A): -1.759 -0.164 0.155 0.603 0.691 -0.237 RESID 97 (S): -4.532 -0.145 0.010 0.148 0.054 -0.243 RESID 98 (E): 2.106 -0.281 1.122 0.846 -0.779 0.109 RESID 99 (L): -0.788 -0.066 0.545 0.624 -0.968 -0.218 RESID 100 (V): -3.501 0.248 0.288 -0.130 2.828 -0.019 RESID 101 (M): -8.520 0.095 0.363 -2.763 1.848 -0.678 RESID 102 (R): -3.404 0.019 0.666 -0.133 -0.134 -0.331 RESID 103 (A): -5.802 0.130 -1.437 -0.898 2.898 -0.399 RESID 104 (Q): 0.374 -0.559 -2.243 -0.743 -3.623 0.960 RESID 105 (G): -1.010 ----- -0.979 0.943 ----- -0.116 RESID 106 (N): 1.569 -0.031 0.710 -0.518 0.623 0.185 RESID 107 (V): 4.487 -0.011 -0.396 0.679 0.003 0.197 RESID 108 (Y): 1.604 1.140 2.894 -0.297 0.704 0.123 RESID 109 (H): 1.055 0.218 1.777 1.753 0.666 -0.038 RESID 110 (L): 5.108 -0.236 2.661 2.051 -1.917 0.228 RESID 111 (K): -1.774 -0.283 0.338 0.312 0.255 0.225 RESID 112 (C): 1.164 -0.478 -1.352 1.527 3.434 -0.522 RESID 113 (F): 0.638 -0.351 -0.784 0.507 -0.295 -0.858 RESID 114 (T): -0.326 -0.742 -1.428 -1.196 0.034 -1.050 RESID 115 (C): 2.730 -0.752 0.833 2.033 3.265 -0.249 RESID 116 (S): 9.687 -0.403 -0.865 1.117 0.945 0.593 RESID 117 (T): 5.305 -0.040 -0.434 1.296 0.327 0.393 RESID 118 (C): 3.218 -0.550 2.000 1.933 0.195 0.438 RESID 119 (R): -4.273 0.031 0.099 1.087 -1.284 -0.534 RESID 120 (N): 0.588 0.127 1.072 0.700 -0.467 0.123 RESID 121 (R): -3.780 -0.413 -0.405 0.841 0.677 0.150 RESID 122 (L): -1.419 0.261 -0.466 -1.136 -0.684 -0.262 RESID 123 (V): 3.451 -0.110 -0.652 0.831 -1.796 0.323 RESID 124 (P): ----- -0.771 0.224 0.760 0.822 ----- RESID 125 (G): 0.304 ----- 0.442 0.211 ----- 0.180 RESID 126 (D): 2.420 -0.267 1.840 1.674 -1.883 0.341 RESID 127 (R): 2.592 -0.034 0.396 -0.605 -1.619 0.176 RESID 128 (F): -1.209 0.256 -1.506 -0.321 1.592 -0.368 RESID 129 (H): -1.146 0.062 0.882 0.060 1.671 0.342 RESID 130 (Y): -2.405 0.253 0.067 -0.480 1.147 0.475 RESID 131 (I): -0.611 0.002 0.192 -0.499 1.949 0.883 RESID 132 (N): -1.013 -0.038 0.394 0.226 -0.431 0.101 RESID 133 (G): 0.142 ----- 0.737 0.357 ----- -0.650 RESID 134 (S): 3.133 0.289 -1.513 0.733 0.150 0.661 RESID 135 (L): -1.475 0.390 2.752 -0.617 2.026 -0.298 RESID 136 (F): -1.141 0.904 0.691 0.548 0.955 0.390 RESID 137 (C): 3.867 -0.157 -0.567 1.338 -0.844 0.710 RESID 138 (E): -2.060 -0.000 0.902 0.077 0.002 -0.472 RESID 139 (H): 0.096 0.008 -0.572 -0.040 -1.054 0.637 RESID 140 (D): -0.527 0.512 -2.285 -1.979 0.355 0.273 RESID 141 (R): 4.568 0.321 0.722 -1.073 0.583 -0.517 RESID 142 (P): ----- 0.023 -0.253 0.031 1.051 ----- RESID 143 (T): -4.608 -0.222 1.240 0.627 2.064 -0.015 RESID 144 (A): -1.309 -0.247 0.675 -0.017 -1.367 -0.462 RESID 145 (L): -2.070 -0.164 1.688 1.185 -0.054 -0.267 RESID 146 (I): 5.454 -0.164 0.271 1.239 -0.117 0.402 RESID 405 (A): 3.870 0.956 ----- -0.186 -1.492 1.120 RESID 406 (P): ----- 0.225 -1.262 -0.593 0.440 ----- RESID 407 (F): -4.814 -0.041 -0.025 1.466 -0.419 -0.415 RESID 408 (P): ----- 0.229 0.248 0.107 1.876 ----- RESID 409 (E): -4.669 0.127 -1.020 0.102 1.221 0.101 RESID 410 (A): 0.671 -0.210 1.510 -0.414 -0.307 0.085 RESID 411 (A): -1.493 -0.553 1.632 1.921 -0.490 0.095 RESID 412 (L): -2.449 -0.007 -0.387 0.693 -0.935 0.062 RESID 413 (P): ----- -0.290 -0.069 1.058 0.017 ----- RESID 414 (T): -7.747 0.125 0.124 -2.197 0.660 -0.370 RESID 415 (S): -3.312 -0.149 -0.215 0.939 -1.047 -0.540 RESID 416 (H): 0.662 0.378 -1.494 -1.091 -0.194 -0.069 RESID 417 (P): ----- 0.006 0.177 0.625 1.583 ----- RESID 902 (G): -2.663 ----- ----- -0.034 ----- 0.340 RESID 903 (S): -1.513 0.281 ----- -0.512 2.078 -0.110 RESID 904 (G): 3.012 ----- 0.136 0.909 ----- 0.484 RESID 905 (G): -3.009 ----- 0.228 1.297 ----- -0.233 RESID 906 (S): -2.158 0.279 0.861 -1.197 0.191 0.760 RESID 907 (G): -0.837 ----- 0.229 0.898 ----- 0.138 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 81 Average Difference: -0.131 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 94 Average Difference: -0.007 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 83 Average Difference: -0.135 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 88 Average Difference: -0.237 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 78 Average Difference: -0.363 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 81 Average Difference: -0.064 +/- 0.450 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 123.236 1.179 RESID 78 (I): HA 4.042 4.042 4.322 -0.280 RESID 78 (I): C 175.260 175.260 175.470 -0.210 RESID 78 (I): CA 60.727 60.727 62.269 -1.542 RESID 78 (I): CB 38.922 38.922 37.882 1.040 RESID 78 (I): H 8.025 8.025 8.794 -0.769 RESID 79 (R): N 125.999 125.999 125.561 0.438 RESID 79 (R): HA 4.215 4.215 4.501 -0.286 RESID 79 (R): C 175.494 175.494 175.039 0.455 RESID 79 (R): CA 55.856 55.856 55.590 0.266 RESID 79 (R): CB 30.774 30.774 30.814 -0.040 RESID 79 (R): H 8.249 8.249 8.667 -0.418 RESID 80 (L): N 124.427 124.427 116.660 7.767 RESID 80 (L): HA 4.292 4.292 4.767 -0.475 RESID 80 (L): C 176.785 176.785 175.106 1.679 RESID 80 (L): CA 54.820 54.820 53.128 1.692 RESID 80 (L): CB 42.520 42.520 44.749 -2.229 RESID 80 (L): H 8.190 8.190 7.360 0.830 RESID 81 (F): N 120.462 120.462 118.696 1.766 RESID 81 (F): HA 4.624 4.624 4.782 -0.158 RESID 81 (F): C 176.212 176.212 177.102 -0.890 RESID 81 (F): CA 57.570 57.570 57.846 -0.276 RESID 81 (F): CB 39.802 39.802 40.423 -0.621 RESID 81 (F): H 8.244 8.244 8.720 -0.476 RESID 82 (G): N 110.003 110.003 113.524 -3.521 RESID 82 (G): C 173.730 173.730 174.981 -1.251 RESID 82 (G): CA 45.415 45.415 45.993 -0.578 RESID 82 (G): H 8.351 8.351 8.828 -0.477 RESID 83 (N): N 118.840 118.840 117.315 1.525 RESID 83 (N): HA 4.794 4.794 4.405 0.389 RESID 83 (N): C 175.312 175.312 173.969 1.343 RESID 83 (N): CA 52.996 52.996 54.089 -1.093 RESID 83 (N): CB 39.137 39.137 37.877 1.260 RESID 83 (N): H 8.325 8.325 8.204 0.121 RESID 84 (S): N 116.555 116.555 115.315 1.240 RESID 84 (S): CA 58.823 58.823 57.354 1.469 RESID 84 (S): CB 63.887 63.887 63.580 0.307 RESID 84 (S): H 8.463 8.463 7.992 0.471 RESID 85 (G): N 109.826 109.826 109.436 0.390 RESID 85 (G): C 172.709 172.709 172.020 0.689 RESID 85 (G): CA 45.153 45.153 44.929 0.224 RESID 85 (G): H 8.341 8.341 8.203 0.138 RESID 86 (A): N 122.100 122.100 125.535 -3.435 RESID 86 (A): HA 4.447 4.447 4.884 -0.437 RESID 86 (A): C 175.383 175.383 175.930 -0.547 RESID 86 (A): CA 50.523 50.523 49.979 0.544 RESID 86 (A): CB 20.712 20.712 22.323 -1.611 RESID 86 (A): H 7.703 7.703 7.853 -0.150 RESID 87 (C): N 121.922 121.922 119.259 2.663 RESID 87 (C): HA 4.197 4.197 4.402 -0.205 RESID 87 (C): C 178.454 178.454 176.716 1.738 RESID 87 (C): CA 58.515 58.515 58.789 -0.274 RESID 87 (C): CB 31.600 31.600 28.489 3.111 RESID 87 (C): H 7.968 7.968 8.512 -0.544 RESID 88 (S): N 126.804 126.804 121.236 5.568 RESID 88 (S): HA 4.174 4.174 4.657 -0.483 RESID 88 (S): C 173.647 173.647 174.130 -0.483 RESID 88 (S): CA 62.158 62.158 59.739 2.419 RESID 88 (S): CB 63.401 63.401 63.113 0.288 RESID 88 (S): H 9.202 9.202 8.350 0.852 RESID 89 (A): N 123.763 123.763 122.800 0.963 RESID 89 (A): HA 4.836 4.836 4.750 0.086 RESID 89 (A): C 178.007 178.007 177.961 0.046 RESID 89 (A): CA 53.933 53.933 53.292 0.641 RESID 89 (A): CB 21.245 21.245 19.591 1.654 RESID 89 (A): H 8.964 8.964 7.619 1.345 RESID 90 (C): N 115.099 115.099 115.258 -0.159 RESID 90 (C): HA 5.032 5.032 4.688 0.344 RESID 90 (C): C 177.164 177.164 176.229 0.935 RESID 90 (C): CA 58.754 58.754 59.689 -0.935 RESID 90 (C): CB 31.688 31.688 28.508 3.180 RESID 90 (C): H 8.078 8.078 7.848 0.230 RESID 91 (G): N 112.869 112.869 106.961 5.908 RESID 91 (G): C 173.725 173.725 172.847 0.878 RESID 91 (G): CA 46.303 46.303 44.648 1.655 RESID 91 (G): H 7.996 7.996 8.248 -0.252 RESID 92 (Q): N 119.848 119.848 121.736 -1.888 RESID 92 (Q): HA 4.575 4.575 4.315 0.260 RESID 92 (Q): C 176.015 176.015 176.184 -0.169 RESID 92 (Q): CA 54.954 54.954 55.680 -0.726 RESID 92 (Q): CB 30.026 30.026 29.285 0.741 RESID 92 (Q): H 8.341 8.341 7.638 0.703 RESID 93 (S): N 116.734 116.734 122.121 -5.387 RESID 93 (S): C 173.776 173.776 175.187 -1.411 RESID 93 (S): CA 59.491 59.491 59.668 -0.177 RESID 93 (S): CB 63.707 63.707 63.398 0.309 RESID 93 (S): H 8.656 8.656 8.629 0.027 RESID 94 (I): N 126.045 126.045 128.305 -2.260 RESID 94 (I): HA 4.342 4.342 4.268 0.074 RESID 94 (I): CA 58.525 58.525 60.330 -1.805 RESID 94 (I): CB 39.907 39.907 37.689 2.218 RESID 94 (I): H 8.281 8.281 8.484 -0.203 RESID 95 (P): HA 4.473 4.473 4.646 -0.173 RESID 95 (P): C 176.605 176.605 177.198 -0.593 RESID 95 (P): CA 62.852 62.852 62.127 0.725 RESID 95 (P): CB 32.791 32.791 32.629 0.162 RESID 96 (A): N 122.591 122.591 122.607 -0.016 RESID 96 (A): HA 4.000 4.000 4.246 -0.246 RESID 96 (A): C 177.763 177.763 177.417 0.346 RESID 96 (A): CA 54.605 54.605 53.724 0.881 RESID 96 (A): CB 19.106 19.106 18.331 0.775 RESID 96 (A): H 8.400 8.400 8.386 0.014 RESID 97 (S): N 107.288 107.288 112.119 -4.831 RESID 97 (S): HA 4.270 4.270 4.600 -0.330 RESID 97 (S): C 174.625 174.625 173.853 0.772 RESID 97 (S): CA 58.532 58.532 58.364 0.169 RESID 97 (S): CB 63.538 63.538 63.500 0.038 RESID 97 (S): H 7.796 7.796 7.888 -0.092 RESID 98 (E): N 124.231 124.231 122.435 1.796 RESID 98 (E): HA 4.257 4.257 4.624 -0.367 RESID 98 (E): C 175.476 175.476 174.426 1.050 RESID 98 (E): CA 56.521 56.521 55.576 0.945 RESID 98 (E): CB 31.081 31.081 32.489 -1.408 RESID 98 (E): H 7.649 7.649 7.602 0.047 RESID 99 (L): N 122.696 122.696 123.960 -1.264 RESID 99 (L): HA 4.505 4.505 4.788 -0.283 RESID 99 (L): C 176.253 176.253 176.065 0.188 RESID 99 (L): CA 54.635 54.635 54.144 0.491 RESID 99 (L): CB 42.967 42.967 43.310 -0.343 RESID 99 (L): H 8.250 8.250 8.653 -0.403 RESID 100 (V): N 112.933 112.933 117.718 -4.785 RESID 100 (V): HA 4.903 4.903 4.687 0.216 RESID 100 (V): C 175.544 175.544 174.814 0.730 RESID 100 (V): CA 58.747 58.747 59.391 -0.644 RESID 100 (V): CB 35.898 35.898 33.351 2.547 RESID 100 (V): H 8.934 8.934 9.146 -0.212 RESID 101 (M): N 116.964 116.964 125.878 -8.914 RESID 101 (M): HA 4.676 4.676 4.425 0.251 RESID 101 (M): C 175.197 175.197 174.996 0.201 RESID 101 (M): CA 52.397 52.397 54.806 -2.409 RESID 101 (M): CB 34.490 34.490 33.568 0.922 RESID 101 (M): H 8.299 8.299 8.878 -0.579 RESID 102 (R): N 122.278 122.278 125.819 -3.541 RESID 102 (R): HA 5.154 5.154 4.421 0.733 RESID 102 (R): C 175.008 175.008 175.145 -0.137 RESID 102 (R): CA 54.850 54.850 55.558 -0.708 RESID 102 (R): CB 32.335 32.335 30.295 2.040 RESID 102 (R): H 8.112 8.112 8.275 -0.163 RESID 103 (A): N 123.373 123.373 127.956 -4.583 RESID 103 (A): HA 4.599 4.599 4.414 0.185 RESID 103 (A): C 176.137 176.137 176.787 -0.650 RESID 103 (A): CA 52.049 52.049 52.531 -0.482 RESID 103 (A): CB 21.835 21.835 20.424 1.411 RESID 103 (A): H 8.129 8.129 8.497 -0.368 RESID 104 (Q): N 120.352 120.352 116.079 4.273 RESID 104 (Q): HA 3.802 3.802 4.405 -0.603 RESID 104 (Q): C 175.032 175.032 175.853 -0.821 RESID 104 (Q): CA 56.385 56.385 55.974 0.411 RESID 104 (Q): CB 25.801 25.801 29.234 -3.433 RESID 104 (Q): H 9.312 9.312 7.552 1.760 RESID 105 (G): N 105.580 105.580 108.372 -2.792 RESID 105 (G): C 173.414 173.414 174.401 -0.987 RESID 105 (G): CA 45.475 45.475 45.035 0.440 RESID 105 (G): H 8.493 8.493 8.591 -0.098 RESID 106 (N): N 120.347 120.347 118.243 2.104 RESID 106 (N): HA 4.820 4.820 4.729 0.091 RESID 106 (N): C 174.060 174.060 173.579 0.481 RESID 106 (N): CA 51.777 51.777 52.602 -0.825 RESID 106 (N): CB 41.604 41.604 40.675 0.929 RESID 106 (N): H 8.085 8.085 7.616 0.469 RESID 107 (V): N 118.992 118.992 116.663 2.329 RESID 107 (V): HA 4.774 4.774 4.615 0.159 RESID 107 (V): C 173.066 173.066 174.229 -1.163 RESID 107 (V): CA 60.576 60.576 59.988 0.588 RESID 107 (V): CB 34.475 34.475 33.856 0.619 RESID 107 (V): H 8.207 8.207 7.580 0.627 RESID 108 (Y): N 121.397 121.397 120.824 0.573 RESID 108 (Y): HA 5.930 5.930 5.043 0.887 RESID 108 (Y): C 177.709 177.709 175.825 1.884 RESID 108 (Y): CA 56.002 56.002 55.496 0.506 RESID 108 (Y): CB 42.938 42.938 41.875 1.063 RESID 108 (Y): H 8.681 8.681 8.229 0.452 RESID 109 (H): N 120.399 120.399 117.761 2.638 RESID 109 (H): HA 4.757 4.757 4.676 0.081 RESID 109 (H): C 178.297 178.297 176.566 1.731 RESID 109 (H): CA 59.269 59.269 56.856 2.413 RESID 109 (H): CB 31.439 31.439 31.559 -0.120 RESID 109 (H): H 8.681 8.681 8.609 0.072 RESID 110 (L): N 124.629 124.629 116.424 8.205 RESID 110 (L): HA 3.882 3.882 4.310 -0.428 RESID 110 (L): C 180.956 180.956 178.699 2.257 RESID 110 (L): CA 60.072 60.072 57.829 2.243 RESID 110 (L): CB 40.482 40.482 41.776 -1.294 RESID 110 (L): H 8.924 8.924 8.256 0.668 RESID 111 (K): N 112.542 112.542 117.373 -4.831 RESID 111 (K): HA 3.996 3.996 4.284 -0.288 RESID 111 (K): C 176.711 176.711 176.374 0.337 RESID 111 (K): CA 57.937 57.937 58.028 -0.091 RESID 111 (K): CB 31.709 31.709 31.370 0.339 RESID 111 (K): H 8.586 8.586 8.203 0.383 RESID 112 (C): N 117.897 117.897 116.661 1.236 RESID 112 (C): HA 4.392 4.392 4.727 -0.335 RESID 112 (C): C 173.923 173.923 174.786 -0.863 RESID 112 (C): CA 60.255 60.255 58.465 1.790 RESID 112 (C): CB 31.434 31.434 26.210 5.224 RESID 112 (C): H 7.439 7.439 8.043 -0.604 RESID 113 (F): N 126.150 126.150 125.177 0.973 RESID 113 (F): HA 4.081 4.081 4.426 -0.345 RESID 113 (F): C 172.777 172.777 173.579 -0.802 RESID 113 (F): CA 57.131 57.131 55.428 1.703 RESID 113 (F): CB 36.809 36.809 37.470 -0.661 RESID 113 (F): H 7.467 7.467 7.961 -0.494 RESID 114 (T): N 112.302 112.302 113.943 -1.641 RESID 114 (T): HA 4.577 4.577 5.006 -0.429 RESID 114 (T): C 172.592 172.592 173.954 -1.362 RESID 114 (T): CA 57.922 57.922 59.667 -1.745 RESID 114 (T): CB 72.187 72.187 72.067 0.120 RESID 114 (T): H 6.895 6.895 7.619 -0.724 RESID 115 (C): N 121.388 121.388 117.842 3.546 RESID 115 (C): HA 3.790 3.790 4.574 -0.784 RESID 115 (C): C 177.309 177.309 176.300 1.009 RESID 115 (C): CA 59.284 59.284 57.501 1.783 RESID 115 (C): CB 31.621 31.621 28.346 3.276 RESID 115 (C): H 7.981 7.981 8.212 -0.231 RESID 116 (S): N 127.333 127.333 117.616 9.717 RESID 116 (S): HA 4.066 4.066 4.568 -0.502 RESID 116 (S): C 174.522 174.522 175.117 -0.595 RESID 116 (S): CA 61.507 61.507 59.843 1.664 RESID 116 (S): CB 63.619 63.619 62.491 1.128 RESID 116 (S): H 9.064 9.064 8.566 0.498 RESID 117 (T): N 121.020 121.020 114.905 6.115 RESID 117 (T): HA 4.384 4.384 4.519 -0.135 RESID 117 (T): C 174.713 174.713 175.325 -0.612 RESID 117 (T): CA 65.378 65.378 63.987 1.391 RESID 117 (T): CB 69.656 69.656 70.004 -0.348 RESID 117 (T): H 8.939 8.939 8.392 0.547 RESID 118 (C): N 120.215 120.215 117.143 3.072 RESID 118 (C): HA 4.348 4.348 4.900 -0.552 RESID 118 (C): C 176.041 176.041 174.341 1.700 RESID 118 (C): CA 59.487 59.487 57.610 1.877 RESID 118 (C): CB 29.824 29.824 29.324 0.500 RESID 118 (C): H 8.180 8.180 7.848 0.332 RESID 119 (R): N 114.664 114.664 119.070 -4.406 RESID 119 (R): HA 4.111 4.111 4.037 0.074 RESID 119 (R): C 174.910 174.910 174.719 0.191 RESID 119 (R): CA 57.573 57.573 56.691 0.882 RESID 119 (R): CB 26.358 26.358 27.946 -1.588 RESID 119 (R): H 7.545 7.545 8.107 -0.562 RESID 120 (N): N 118.962 118.962 118.020 0.942 RESID 120 (N): HA 4.752 4.752 4.563 0.189 RESID 120 (N): C 175.950 175.950 175.331 0.619 RESID 120 (N): CA 53.504 53.504 53.474 0.031 RESID 120 (N): CB 39.298 39.298 39.395 -0.097 RESID 120 (N): H 8.232 8.232 7.940 0.292 RESID 121 (R): N 122.104 122.104 126.165 -4.061 RESID 121 (R): HA 3.985 3.985 4.334 -0.349 RESID 121 (R): C 175.638 175.638 176.254 -0.616 RESID 121 (R): CA 57.184 57.184 56.512 0.672 RESID 121 (R): CB 30.567 30.567 30.544 0.023 RESID 121 (R): H 8.603 8.603 8.591 0.012 RESID 122 (L): N 127.225 127.225 127.438 -0.213 RESID 122 (L): HA 4.529 4.529 4.311 0.218 RESID 122 (L): C 175.345 175.345 175.615 -0.270 RESID 122 (L): CA 53.827 53.827 54.965 -1.138 RESID 122 (L): CB 41.572 41.572 42.840 -1.268 RESID 122 (L): H 8.094 8.094 8.017 0.077 RESID 123 (V): N 121.030 121.030 119.411 1.619 RESID 123 (V): HA 4.475 4.475 4.452 0.023 RESID 123 (V): C 173.190 173.190 173.706 -0.516 RESID 123 (V): CA 59.031 59.031 59.079 -0.048 RESID 123 (V): CB 31.454 31.454 34.401 -2.947 RESID 123 (V): H 8.416 8.416 8.333 0.083 RESID 124 (P): HA 3.640 3.640 4.207 -0.567 RESID 124 (P): C 177.425 177.425 177.420 0.005 RESID 124 (P): CA 64.032 64.032 63.227 0.805 RESID 124 (P): CB 31.235 31.235 30.291 0.945 RESID 125 (G): N 113.120 113.120 114.255 -1.135 RESID 125 (G): C 174.384 174.384 173.681 0.703 RESID 125 (G): CA 45.103 45.103 45.066 0.037 RESID 125 (G): H 8.574 8.574 8.656 -0.082 RESID 126 (D): N 122.488 122.488 119.863 2.625 RESID 126 (D): HA 4.723 4.723 4.942 -0.219 RESID 126 (D): C 176.558 176.558 174.683 1.875 RESID 126 (D): CA 54.324 54.324 52.561 1.763 RESID 126 (D): CB 41.602 41.602 43.651 -2.049 RESID 126 (D): H 8.476 8.476 8.231 0.245 RESID 127 (R): N 122.074 122.074 118.836 3.238 RESID 127 (R): HA 5.047 5.047 4.296 0.751 RESID 127 (R): C 175.671 175.671 175.579 0.092 RESID 127 (R): CA 55.559 55.559 57.442 -1.883 RESID 127 (R): CB 30.862 30.862 30.243 0.619 RESID 127 (R): H 8.697 8.697 8.492 0.205 RESID 128 (F): N 120.179 120.179 122.835 -2.656 RESID 128 (F): HA 5.194 5.194 4.825 0.369 RESID 128 (F): C 171.304 171.304 172.604 -1.300 RESID 128 (F): CA 55.427 55.427 56.531 -1.104 RESID 128 (F): CB 43.513 43.513 42.745 0.768 RESID 128 (F): H 8.869 8.869 9.048 -0.179 RESID 129 (H): N 118.586 118.586 119.371 -0.785 RESID 129 (H): HA 4.681 4.681 4.601 0.080 RESID 129 (H): C 173.764 173.764 172.938 0.826 RESID 129 (H): CA 54.810 54.810 54.817 -0.007 RESID 129 (H): CB 34.983 34.983 34.142 0.841 RESID 129 (H): H 9.292 9.292 8.921 0.371 RESID 130 (Y): N 125.995 125.995 127.686 -1.691 RESID 130 (Y): HA 5.719 5.719 5.431 0.288 RESID 130 (Y): C 174.625 174.625 174.458 0.167 RESID 130 (Y): CA 56.182 56.182 56.291 -0.109 RESID 130 (Y): CB 40.279 40.279 39.667 0.612 RESID 130 (Y): H 8.865 8.865 7.756 1.109 RESID 131 (I): N 126.610 126.610 128.227 -1.617 RESID 131 (I): HA 4.323 4.323 4.243 0.080 RESID 131 (I): C 175.516 175.516 175.265 0.251 RESID 131 (I): CA 59.727 59.727 60.351 -0.624 RESID 131 (I): CB 41.170 41.170 38.624 2.546 RESID 131 (I): H 8.889 8.889 8.545 0.344 RESID 132 (N): N 126.614 126.614 127.263 -0.649 RESID 132 (N): HA 4.361 4.361 4.351 0.010 RESID 132 (N): C 175.421 175.421 174.885 0.536 RESID 132 (N): CA 53.933 53.933 53.745 0.188 RESID 132 (N): CB 37.340 37.340 38.052 -0.712 RESID 132 (N): H 9.375 9.375 9.192 0.183 RESID 133 (G): N 102.667 102.667 101.612 1.055 RESID 133 (G): C 173.969 173.969 173.395 0.574 RESID 133 (G): CA 45.395 45.395 44.544 0.851 RESID 133 (G): H 7.417 7.417 7.888 -0.471 RESID 134 (S): N 117.123 117.123 115.559 1.564 RESID 134 (S): HA 4.743 4.743 4.431 0.312 RESID 134 (S): C 170.825 170.825 173.104 -2.279 RESID 134 (S): CA 57.754 57.754 57.377 0.377 RESID 134 (S): CB 66.060 66.060 65.272 0.788 RESID 134 (S): H 7.639 7.639 6.813 0.826 RESID 135 (L): N 122.242 122.242 126.317 -4.075 RESID 135 (L): HA 5.214 5.214 4.875 0.339 RESID 135 (L): C 177.735 177.735 175.188 2.547 RESID 135 (L): CA 53.429 53.429 54.541 -1.112 RESID 135 (L): CB 44.685 44.685 42.157 2.528 RESID 135 (L): H 8.236 8.236 8.716 -0.480 RESID 136 (F): N 118.689 118.689 121.406 -2.717 RESID 136 (F): HA 5.990 5.990 4.974 1.016 RESID 136 (F): C 175.971 175.971 175.074 0.897 RESID 136 (F): CA 56.904 56.904 56.375 0.529 RESID 136 (F): CB 44.329 44.329 43.359 0.970 RESID 136 (F): H 9.221 9.221 9.077 0.144 RESID 137 (C): N 121.328 121.328 117.109 4.219 RESID 137 (C): HA 4.966 4.966 5.035 -0.069 RESID 137 (C): C 175.030 175.030 175.192 -0.162 RESID 137 (C): CA 57.553 57.553 56.221 1.331 RESID 137 (C): CB 30.225 30.225 31.497 -1.272 RESID 137 (C): H 9.716 9.716 8.595 1.121 RESID 138 (E): N 118.055 118.055 121.722 -3.667 RESID 138 (E): HA 4.143 4.143 4.135 0.008 RESID 138 (E): C 178.535 178.535 176.711 1.824 RESID 138 (E): CA 59.569 59.569 59.281 0.288 RESID 138 (E): CB 29.895 29.895 29.742 0.152 RESID 138 (E): H 8.476 8.476 8.968 -0.492 RESID 139 (H): N 117.190 117.190 117.536 -0.346 RESID 139 (H): HA 4.430 4.430 4.460 -0.030 RESID 139 (H): C 175.584 175.584 176.361 -0.777 RESID 139 (H): CA 58.130 58.130 57.713 0.417 RESID 139 (H): CB 28.946 28.946 30.340 -1.394 RESID 139 (H): H 8.365 8.365 7.757 0.608 RESID 140 (D): N 118.373 118.373 119.903 -1.530 RESID 140 (D): HA 4.956 4.956 4.462 0.494 RESID 140 (D): C 174.258 174.258 176.140 -1.882 RESID 140 (D): CA 54.319 54.319 56.376 -2.057 RESID 140 (D): CB 42.317 42.317 41.595 0.722 RESID 140 (D): H 8.082 8.082 7.758 0.324 RESID 141 (R): N 121.880 121.880 119.071 2.809 RESID 141 (R): HA 3.616 3.616 3.440 0.176 RESID 141 (R): C 173.939 173.939 173.507 0.432 RESID 141 (R): CA 54.722 54.722 55.448 -0.726 RESID 141 (R): CB 29.423 29.423 29.012 0.411 RESID 141 (R): H 7.120 7.120 7.592 -0.472 RESID 142 (P): HA 4.250 4.250 4.134 0.116 RESID 142 (P): C 176.688 176.688 176.605 0.083 RESID 142 (P): CA 62.699 62.699 63.130 -0.431 RESID 142 (P): CB 31.249 31.249 31.232 0.017 RESID 143 (T): N 115.472 115.472 120.150 -4.678 RESID 143 (T): HA 3.924 3.924 4.190 -0.266 RESID 143 (T): C 174.890 174.890 173.402 1.488 RESID 143 (T): CA 63.099 63.099 62.568 0.531 RESID 143 (T): CB 69.197 69.197 66.748 2.449 RESID 143 (T): H 8.015 8.015 8.236 -0.221 RESID 144 (A): N 124.502 124.502 124.636 -0.134 RESID 144 (A): HA 4.200 4.200 4.315 -0.115 RESID 144 (A): C 177.656 177.656 176.718 0.938 RESID 144 (A): CA 52.807 52.807 52.694 0.113 RESID 144 (A): CB 19.005 19.005 19.994 -0.989 RESID 144 (A): H 8.130 8.130 8.359 -0.229 RESID 145 (L): N 119.506 119.506 122.715 -3.209 RESID 145 (L): HA 4.276 4.276 4.536 -0.260 RESID 145 (L): C 177.574 177.574 175.378 2.196 RESID 145 (L): CA 55.067 55.067 54.797 0.270 RESID 145 (L): CB 42.231 42.231 40.272 1.959 RESID 145 (L): H 7.897 7.897 8.188 -0.291 RESID 146 (I): N 120.683 120.683 122.160 -1.477 RESID 146 (I): HA 4.055 4.055 4.421 -0.366 RESID 146 (I): C 176.259 176.259 174.935 1.324 RESID 146 (I): CA 61.486 61.486 59.263 2.223 RESID 146 (I): CB 38.629 38.629 41.567 -2.938 RESID 146 (I): H 7.842 7.842 7.597 0.245 RESID 405 (A): N 133.214 133.214 130.170 3.044 RESID 405 (A): HA 4.471 4.471 4.417 0.054 RESID 405 (A): CA 50.818 50.818 51.422 -0.604 RESID 405 (A): CB 17.047 17.047 18.878 -1.831 RESID 405 (A): H 9.651 9.651 8.800 0.851 RESID 406 (P): HA 4.587 4.587 4.553 0.034 RESID 406 (P): C 174.175 174.175 176.113 -1.938 RESID 406 (P): CA 61.942 61.942 62.261 -0.319 RESID 406 (P): CB 32.989 32.989 32.586 0.403 RESID 407 (F): N 113.077 113.077 116.764 -3.687 RESID 407 (F): HA 4.504 4.504 4.649 -0.145 RESID 407 (F): C 174.954 174.954 173.971 0.983 RESID 407 (F): CA 57.263 57.263 56.313 0.950 RESID 407 (F): CB 38.318 38.318 39.948 -1.630 RESID 407 (F): H 7.899 7.899 8.241 -0.342 RESID 408 (P): HA 4.753 4.753 4.544 0.209 RESID 408 (P): C 175.865 175.865 175.656 0.209 RESID 408 (P): CA 62.926 62.926 62.392 0.534 RESID 408 (P): CB 33.457 33.457 32.276 1.181 RESID 409 (E): N 119.349 119.349 121.786 -2.437 RESID 409 (E): HA 4.723 4.723 4.641 0.082 RESID 409 (E): C 174.291 174.291 174.926 -0.635 RESID 409 (E): CA 54.180 54.180 54.468 -0.288 RESID 409 (E): CB 34.429 34.429 34.413 0.017 RESID 409 (E): H 8.813 8.813 8.922 -0.109 RESID 410 (A): N 124.017 124.017 121.741 2.276 RESID 410 (A): HA 4.331 4.331 4.787 -0.456 RESID 410 (A): C 178.181 178.181 176.769 1.412 RESID 410 (A): CA 52.241 52.241 51.568 0.673 RESID 410 (A): CB 19.102 19.102 19.940 -0.838 RESID 410 (A): H 8.562 8.562 8.379 0.183 RESID 411 (A): N 124.837 124.837 127.252 -2.415 RESID 411 (A): HA 3.929 3.929 4.396 -0.467 RESID 411 (A): C 178.042 178.042 177.224 0.818 RESID 411 (A): CA 54.247 54.247 52.546 1.701 RESID 411 (A): CB 18.730 18.730 19.464 -0.734 RESID 411 (A): H 8.475 8.475 8.496 -0.021 RESID 412 (L): N 119.893 119.893 120.485 -0.592 RESID 412 (L): HA 4.708 4.708 4.749 -0.041 RESID 412 (L): C 174.281 174.281 174.442 -0.161 RESID 412 (L): CA 52.130 52.130 52.440 -0.310 RESID 412 (L): CB 42.645 42.645 44.219 -1.574 RESID 412 (L): H 8.075 8.075 7.830 0.245 RESID 413 (P): HA 4.453 4.453 4.840 -0.387 RESID 413 (P): C 177.094 177.094 177.015 0.079 RESID 413 (P): CA 63.001 63.001 62.142 0.860 RESID 413 (P): CB 32.179 32.179 32.240 -0.061 RESID 414 (T): N 114.256 114.256 116.557 -2.301 RESID 414 (T): HA 4.294 4.294 4.559 -0.265 RESID 414 (T): C 174.480 174.480 174.691 -0.211 RESID 414 (T): CA 61.757 61.757 61.352 0.405 RESID 414 (T): CB 69.712 69.712 69.520 0.192 RESID 414 (T): H 8.177 8.177 7.896 0.281 RESID 415 (S): N 117.918 117.918 116.924 0.994 RESID 415 (S): HA 4.424 4.424 4.349 0.075 RESID 415 (S): C 173.689 173.689 173.902 -0.213 RESID 415 (S): CA 58.072 58.072 58.536 -0.464 RESID 415 (S): CB 63.852 63.852 63.672 0.180 RESID 415 (S): H 8.193 8.193 8.408 -0.215 RESID 416 (H): N 121.537 121.537 121.805 -0.268 RESID 416 (H): HA 4.942 4.942 4.850 0.092 RESID 416 (H): C 172.547 172.547 174.534 -1.987 RESID 416 (H): CA 53.702 53.702 54.501 -0.799 RESID 416 (H): CB 29.462 29.462 30.135 -0.673 RESID 416 (H): H 8.373 8.373 8.495 -0.122 RESID 417 (P): HA 4.421 4.421 4.527 -0.106 RESID 417 (P): C 176.060 176.060 176.652 -0.592 RESID 417 (P): CA 63.448 63.448 63.063 0.385 RESID 417 (P): CB 32.159 32.159 32.311 -0.152 RESID 902 (G): N 108.524 108.524 108.767 -0.243 RESID 902 (G): CA 45.359 45.359 45.929 -0.570 RESID 902 (G): H 8.196 8.196 8.582 -0.386 RESID 903 (S): N 115.821 115.821 115.520 0.301 RESID 903 (S): HA 4.403 4.403 4.598 -0.195 RESID 903 (S): CA 58.602 58.602 58.350 0.252 RESID 903 (S): CB 63.762 63.762 64.432 -0.670 RESID 903 (S): H 8.354 8.354 8.179 0.175 RESID 904 (G): N 110.847 110.847 110.350 0.497 RESID 904 (G): C 174.889 174.889 174.242 0.647 RESID 904 (G): CA 45.594 45.594 44.711 0.883 RESID 904 (G): H 8.558 8.558 8.072 0.486 RESID 905 (G): N 108.922 108.922 113.159 -4.237 RESID 905 (G): C 174.452 174.452 174.982 -0.530 RESID 905 (G): CA 45.549 45.549 45.201 0.348 RESID 905 (G): H 8.307 8.307 8.324 -0.017 RESID 906 (S): N 115.224 115.224 114.412 0.812 RESID 906 (S): HA 4.552 4.552 4.493 0.059 RESID 906 (S): C 175.108 175.108 174.884 0.224 RESID 906 (S): CA 58.647 58.647 59.003 -0.356 RESID 906 (S): CB 64.091 64.091 63.670 0.421 RESID 906 (S): H 8.362 8.362 8.290 0.072 RESID 907 (G): N 110.875 110.875 107.104 3.771 RESID 907 (G): C 173.335 173.335 172.558 0.777 RESID 907 (G): CA 45.010 45.010 44.591 0.419 RESID 907 (G): H 8.437 8.437 7.449 0.988 N HA C CA CB H RESID 79 (R): 0.438 -0.286 0.455 0.266 -0.040 -0.418 RESID 80 (L): 7.767 -0.475 1.679 1.692 -2.229 0.830 RESID 81 (F): 1.766 -0.158 -0.890 -0.276 -0.621 -0.476 RESID 82 (G): -3.521 ----- -1.251 -0.578 ----- -0.477 RESID 83 (N): 1.525 0.389 1.343 -1.093 1.260 0.121 RESID 84 (S): 1.240 ----- ----- 1.469 0.307 0.471 RESID 85 (G): 0.390 ----- 0.689 0.224 ----- 0.138 RESID 86 (A): -3.435 -0.437 -0.547 0.544 -1.611 -0.150 RESID 87 (C): 2.663 -0.205 1.738 -0.274 3.111 -0.544 RESID 88 (S): 5.568 -0.483 -0.483 2.419 0.288 0.852 RESID 89 (A): 0.963 0.086 0.046 0.641 1.654 1.345 RESID 90 (C): -0.159 0.344 0.935 -0.935 3.180 0.230 RESID 91 (G): 5.908 ----- 0.878 1.655 ----- -0.252 RESID 92 (Q): -1.888 0.260 -0.169 -0.726 0.741 0.703 RESID 93 (S): -5.387 ----- -1.411 -0.177 0.309 0.027 RESID 94 (I): -2.260 0.074 ----- -1.805 2.218 -0.203 RESID 95 (P): ----- -0.173 -0.593 0.725 0.162 ----- RESID 96 (A): -0.016 -0.246 0.346 0.881 0.775 0.014 RESID 97 (S): -4.831 -0.330 0.772 0.169 0.038 -0.092 RESID 98 (E): 1.796 -0.367 1.050 0.945 -1.408 0.047 RESID 99 (L): -1.264 -0.283 0.188 0.491 -0.343 -0.403 RESID 100 (V): -4.785 0.216 0.730 -0.644 2.547 -0.212 RESID 101 (M): -8.914 0.251 0.201 -2.409 0.922 -0.579 RESID 102 (R): -3.541 0.733 -0.137 -0.708 2.040 -0.163 RESID 103 (A): -4.583 0.185 -0.650 -0.482 1.411 -0.368 RESID 104 (Q): 4.273 -0.603 -0.821 0.411 -3.433 1.760 RESID 105 (G): -2.792 ----- -0.987 0.440 ----- -0.098 RESID 106 (N): 2.104 0.091 0.481 -0.825 0.929 0.469 RESID 107 (V): 2.329 0.159 -1.163 0.588 0.619 0.627 RESID 108 (Y): 0.573 0.887 1.884 0.506 1.063 0.452 RESID 109 (H): 2.638 0.081 1.731 2.413 -0.120 0.072 RESID 110 (L): 8.205 -0.428 2.257 2.243 -1.294 0.668 RESID 111 (K): -4.831 -0.288 0.337 -0.091 0.339 0.383 RESID 112 (C): 1.236 -0.335 -0.863 1.790 5.224 -0.604 RESID 113 (F): 0.973 -0.345 -0.802 1.703 -0.661 -0.494 RESID 114 (T): -1.641 -0.429 -1.362 -1.745 0.120 -0.724 RESID 115 (C): 3.546 -0.784 1.009 1.783 3.276 -0.231 RESID 116 (S): 9.717 -0.502 -0.595 1.664 1.128 0.498 RESID 117 (T): 6.115 -0.135 -0.612 1.391 -0.348 0.547 RESID 118 (C): 3.072 -0.552 1.700 1.877 0.500 0.332 RESID 119 (R): -4.406 0.074 0.191 0.882 -1.588 -0.562 RESID 120 (N): 0.942 0.189 0.619 0.031 -0.097 0.292 RESID 121 (R): -4.061 -0.349 -0.616 0.672 0.023 0.012 RESID 122 (L): -0.213 0.218 -0.270 -1.138 -1.268 0.077 RESID 123 (V): 1.619 0.023 -0.516 -0.048 -2.947 0.083 RESID 124 (P): ----- -0.567 0.005 0.805 0.945 ----- RESID 125 (G): -1.135 ----- 0.703 0.037 ----- -0.082 RESID 126 (D): 2.625 -0.219 1.875 1.763 -2.049 0.245 RESID 127 (R): 3.238 0.751 0.092 -1.883 0.619 0.205 RESID 128 (F): -2.656 0.369 -1.300 -1.104 0.768 -0.179 RESID 129 (H): -0.785 0.080 0.826 -0.007 0.841 0.371 RESID 130 (Y): -1.691 0.288 0.167 -0.109 0.612 1.109 RESID 131 (I): -1.617 0.080 0.251 -0.624 2.546 0.344 RESID 132 (N): -0.649 0.010 0.536 0.188 -0.712 0.183 RESID 133 (G): 1.055 ----- 0.574 0.851 ----- -0.471 RESID 134 (S): 1.564 0.312 -2.279 0.377 0.788 0.826 RESID 135 (L): -4.075 0.339 2.547 -1.112 2.528 -0.480 RESID 136 (F): -2.717 1.016 0.897 0.529 0.970 0.144 RESID 137 (C): 4.219 -0.069 -0.162 1.331 -1.272 1.121 RESID 138 (E): -3.667 0.008 1.824 0.288 0.152 -0.492 RESID 139 (H): -0.346 -0.030 -0.777 0.417 -1.394 0.608 RESID 140 (D): -1.530 0.494 -1.882 -2.057 0.722 0.324 RESID 141 (R): 2.809 0.176 0.432 -0.726 0.411 -0.472 RESID 142 (P): ----- 0.116 0.083 -0.431 0.017 ----- RESID 143 (T): -4.678 -0.266 1.488 0.531 2.449 -0.221 RESID 144 (A): -0.134 -0.115 0.938 0.113 -0.989 -0.229 RESID 145 (L): -3.209 -0.260 2.196 0.270 1.959 -0.291 RESID 146 (I): -1.477 -0.366 1.324 2.223 -2.938 0.245 RESID 405 (A): 3.044 0.054 ----- -0.604 -1.831 0.851 RESID 406 (P): ----- 0.034 -1.938 -0.319 0.403 ----- RESID 407 (F): -3.687 -0.145 0.983 0.950 -1.630 -0.342 RESID 408 (P): ----- 0.209 0.209 0.534 1.181 ----- RESID 409 (E): -2.437 0.082 -0.635 -0.288 0.017 -0.109 RESID 410 (A): 2.276 -0.456 1.412 0.673 -0.838 0.183 RESID 411 (A): -2.415 -0.467 0.818 1.701 -0.734 -0.021 RESID 412 (L): -0.592 -0.041 -0.161 -0.310 -1.574 0.245 RESID 413 (P): ----- -0.387 0.079 0.860 -0.061 ----- RESID 414 (T): -2.301 -0.265 -0.211 0.405 0.192 0.281 RESID 415 (S): 0.994 0.075 -0.213 -0.464 0.180 -0.215 RESID 416 (H): -0.268 0.092 -1.987 -0.799 -0.673 -0.122 RESID 417 (P): ----- -0.106 -0.592 0.385 -0.152 ----- RESID 902 (G): -0.243 ----- ----- -0.570 ----- -0.386 RESID 903 (S): 0.301 -0.195 ----- 0.252 -0.670 0.175 RESID 904 (G): 0.497 ----- 0.647 0.883 ----- 0.486 RESID 905 (G): -4.237 ----- -0.530 0.348 ----- -0.017 RESID 906 (S): 0.812 0.059 0.224 -0.356 0.421 0.072 RESID 907 (G): 3.771 ----- 0.777 0.419 ----- 0.988 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 81 Average Difference: 0.041 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 94 Average Difference: -0.017 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 83 Average Difference: -0.187 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 88 Average Difference: -0.232 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 78 Average Difference: -0.236 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 81 Average Difference: -0.100 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 124.119 0.296 RESID 78 (I): HA 4.042 4.042 4.467 -0.425 RESID 78 (I): C 175.260 175.260 176.042 -0.782 RESID 78 (I): CA 60.727 60.727 60.689 0.038 RESID 78 (I): CB 38.922 38.922 39.487 -0.565 RESID 78 (I): H 8.025 8.025 8.534 -0.509 RESID 79 (R): N 125.999 125.999 126.045 -0.046 RESID 79 (R): HA 4.215 4.215 4.502 -0.287 RESID 79 (R): C 175.494 175.494 174.875 0.619 RESID 79 (R): CA 55.856 55.856 56.243 -0.387 RESID 79 (R): CB 30.774 30.774 28.771 2.003 RESID 79 (R): H 8.249 8.249 8.726 -0.477 RESID 80 (L): N 124.427 124.427 120.150 4.277 RESID 80 (L): HA 4.292 4.292 4.662 -0.370 RESID 80 (L): C 176.785 176.785 175.282 1.503 RESID 80 (L): CA 54.820 54.820 54.523 0.297 RESID 80 (L): CB 42.520 42.520 45.618 -3.098 RESID 80 (L): H 8.190 8.190 7.889 0.301 RESID 81 (F): N 120.462 120.462 120.102 0.360 RESID 81 (F): HA 4.624 4.624 4.827 -0.203 RESID 81 (F): C 176.212 176.212 176.846 -0.634 RESID 81 (F): CA 57.570 57.570 59.351 -1.781 RESID 81 (F): CB 39.802 39.802 39.706 0.096 RESID 81 (F): H 8.244 8.244 8.896 -0.652 RESID 82 (G): N 110.003 110.003 104.014 5.989 RESID 82 (G): C 173.730 173.730 174.172 -0.442 RESID 82 (G): CA 45.415 45.415 44.868 0.547 RESID 82 (G): H 8.351 8.351 8.224 0.127 RESID 83 (N): N 118.840 118.840 117.163 1.677 RESID 83 (N): HA 4.794 4.794 4.492 0.302 RESID 83 (N): C 175.312 175.312 174.063 1.249 RESID 83 (N): CA 52.996 52.996 54.368 -1.372 RESID 83 (N): CB 39.137 39.137 37.746 1.391 RESID 83 (N): H 8.325 8.325 8.533 -0.208 RESID 84 (S): N 116.555 116.555 116.049 0.506 RESID 84 (S): CA 58.823 58.823 58.797 0.026 RESID 84 (S): CB 63.887 63.887 64.778 -0.891 RESID 84 (S): H 8.463 8.463 8.389 0.074 RESID 85 (G): N 109.826 109.826 110.434 -0.608 RESID 85 (G): C 172.709 172.709 172.069 0.640 RESID 85 (G): CA 45.153 45.153 45.213 -0.060 RESID 85 (G): H 8.341 8.341 7.989 0.352 RESID 86 (A): N 122.100 122.100 126.320 -4.220 RESID 86 (A): HA 4.447 4.447 5.040 -0.593 RESID 86 (A): C 175.383 175.383 176.280 -0.897 RESID 86 (A): CA 50.523 50.523 50.069 0.454 RESID 86 (A): CB 20.712 20.712 21.913 -1.201 RESID 86 (A): H 7.703 7.703 8.094 -0.391 RESID 87 (C): N 121.922 121.922 118.965 2.957 RESID 87 (C): HA 4.197 4.197 4.698 -0.501 RESID 87 (C): C 178.454 178.454 176.841 1.613 RESID 87 (C): CA 58.515 58.515 57.993 0.521 RESID 87 (C): CB 31.600 31.600 28.021 3.579 RESID 87 (C): H 7.968 7.968 8.345 -0.377 RESID 88 (S): N 126.804 126.804 121.893 4.911 RESID 88 (S): HA 4.174 4.174 4.353 -0.179 RESID 88 (S): C 173.647 173.647 174.760 -1.113 RESID 88 (S): CA 62.158 62.158 60.403 1.755 RESID 88 (S): CB 63.401 63.401 62.918 0.483 RESID 88 (S): H 9.202 9.202 8.332 0.870 RESID 89 (A): N 123.763 123.763 122.598 1.165 RESID 89 (A): HA 4.836 4.836 4.671 0.165 RESID 89 (A): C 178.007 178.007 178.245 -0.238 RESID 89 (A): CA 53.933 53.933 53.265 0.668 RESID 89 (A): CB 21.245 21.245 19.856 1.389 RESID 89 (A): H 8.964 8.964 7.825 1.139 RESID 90 (C): N 115.099 115.099 117.572 -2.473 RESID 90 (C): HA 5.032 5.032 4.643 0.389 RESID 90 (C): C 177.164 177.164 174.891 2.273 RESID 90 (C): CA 58.754 58.754 59.477 -0.723 RESID 90 (C): CB 31.688 31.688 29.060 2.628 RESID 90 (C): H 8.078 8.078 7.924 0.154 RESID 91 (G): N 112.869 112.869 106.805 6.064 RESID 91 (G): C 173.725 173.725 173.065 0.660 RESID 91 (G): CA 46.303 46.303 44.943 1.360 RESID 91 (G): H 7.996 7.996 8.149 -0.153 RESID 92 (Q): N 119.848 119.848 118.625 1.223 RESID 92 (Q): HA 4.575 4.575 4.730 -0.155 RESID 92 (Q): C 176.015 176.015 174.685 1.330 RESID 92 (Q): CA 54.954 54.954 54.540 0.414 RESID 92 (Q): CB 30.026 30.026 31.616 -1.590 RESID 92 (Q): H 8.341 8.341 8.066 0.275 RESID 93 (S): N 116.734 116.734 114.808 1.926 RESID 93 (S): C 173.776 173.776 174.239 -0.463 RESID 93 (S): CA 59.491 59.491 58.950 0.541 RESID 93 (S): CB 63.707 63.707 63.783 -0.076 RESID 93 (S): H 8.656 8.656 8.473 0.183 RESID 94 (I): N 126.045 126.045 124.051 1.994 RESID 94 (I): HA 4.342 4.342 4.651 -0.309 RESID 94 (I): CA 58.525 58.525 58.710 -0.185 RESID 94 (I): CB 39.907 39.907 39.329 0.578 RESID 94 (I): H 8.281 8.281 9.006 -0.725 RESID 95 (P): HA 4.473 4.473 4.675 -0.202 RESID 95 (P): C 176.605 176.605 177.393 -0.788 RESID 95 (P): CA 62.852 62.852 62.149 0.703 RESID 95 (P): CB 32.791 32.791 32.596 0.195 RESID 96 (A): N 122.591 122.591 122.209 0.382 RESID 96 (A): HA 4.000 4.000 4.250 -0.250 RESID 96 (A): C 177.763 177.763 177.807 -0.044 RESID 96 (A): CA 54.605 54.605 53.982 0.623 RESID 96 (A): CB 19.106 19.106 19.017 0.089 RESID 96 (A): H 8.400 8.400 8.389 0.011 RESID 97 (S): N 107.288 107.288 112.081 -4.793 RESID 97 (S): HA 4.270 4.270 4.399 -0.129 RESID 97 (S): C 174.625 174.625 174.644 -0.019 RESID 97 (S): CA 58.532 58.532 58.171 0.361 RESID 97 (S): CB 63.538 63.538 63.426 0.112 RESID 97 (S): H 7.796 7.796 7.976 -0.180 RESID 98 (E): N 124.231 124.231 121.822 2.409 RESID 98 (E): HA 4.257 4.257 4.480 -0.223 RESID 98 (E): C 175.476 175.476 174.746 0.730 RESID 98 (E): CA 56.521 56.521 55.892 0.629 RESID 98 (E): CB 31.081 31.081 31.367 -0.286 RESID 98 (E): H 7.649 7.649 7.385 0.264 RESID 99 (L): N 122.696 122.696 122.432 0.264 RESID 99 (L): HA 4.505 4.505 4.688 -0.183 RESID 99 (L): C 176.253 176.253 175.953 0.300 RESID 99 (L): CA 54.635 54.635 53.949 0.686 RESID 99 (L): CB 42.967 42.967 43.455 -0.488 RESID 99 (L): H 8.250 8.250 8.433 -0.183 RESID 100 (V): N 112.933 112.933 116.032 -3.099 RESID 100 (V): HA 4.903 4.903 4.563 0.340 RESID 100 (V): C 175.544 175.544 174.008 1.536 RESID 100 (V): CA 58.747 58.747 59.065 -0.318 RESID 100 (V): CB 35.898 35.898 34.440 1.458 RESID 100 (V): H 8.934 8.934 9.188 -0.254 RESID 101 (M): N 116.964 116.964 123.747 -6.783 RESID 101 (M): HA 4.676 4.676 4.756 -0.080 RESID 101 (M): C 175.197 175.197 175.144 0.053 RESID 101 (M): CA 52.397 52.397 54.027 -1.630 RESID 101 (M): CB 34.490 34.490 33.554 0.936 RESID 101 (M): H 8.299 8.299 8.015 0.284 RESID 102 (R): N 122.278 122.278 125.513 -3.235 RESID 102 (R): HA 5.154 5.154 4.422 0.732 RESID 102 (R): C 175.008 175.008 175.333 -0.325 RESID 102 (R): CA 54.850 54.850 55.965 -1.115 RESID 102 (R): CB 32.335 32.335 29.907 2.428 RESID 102 (R): H 8.112 8.112 8.452 -0.340 RESID 103 (A): N 123.373 123.373 128.952 -5.579 RESID 103 (A): HA 4.599 4.599 4.523 0.076 RESID 103 (A): C 176.137 176.137 177.470 -1.333 RESID 103 (A): CA 52.049 52.049 53.274 -1.225 RESID 103 (A): CB 21.835 21.835 19.938 1.897 RESID 103 (A): H 8.129 8.129 8.874 -0.745 RESID 104 (Q): N 120.352 120.352 116.653 3.699 RESID 104 (Q): HA 3.802 3.802 4.545 -0.743 RESID 104 (Q): C 175.032 175.032 177.106 -2.074 RESID 104 (Q): CA 56.385 56.385 55.218 1.167 RESID 104 (Q): CB 25.801 25.801 29.763 -3.962 RESID 104 (Q): H 9.312 9.312 7.689 1.623 RESID 105 (G): N 105.580 105.580 108.229 -2.649 RESID 105 (G): C 173.414 173.414 174.700 -1.286 RESID 105 (G): CA 45.475 45.475 45.284 0.191 RESID 105 (G): H 8.493 8.493 8.590 -0.097 RESID 106 (N): N 120.347 120.347 118.342 2.005 RESID 106 (N): HA 4.820 4.820 4.819 0.001 RESID 106 (N): C 174.060 174.060 173.554 0.506 RESID 106 (N): CA 51.777 51.777 52.340 -0.563 RESID 106 (N): CB 41.604 41.604 40.795 0.809 RESID 106 (N): H 8.085 8.085 7.723 0.362 RESID 107 (V): N 118.992 118.992 118.130 0.862 RESID 107 (V): HA 4.774 4.774 4.269 0.505 RESID 107 (V): C 173.066 173.066 173.997 -0.931 RESID 107 (V): CA 60.576 60.576 60.026 0.550 RESID 107 (V): CB 34.475 34.475 32.273 2.202 RESID 107 (V): H 8.207 8.207 8.113 0.094 RESID 108 (Y): N 121.397 121.397 121.167 0.230 RESID 108 (Y): HA 5.930 5.930 4.818 1.112 RESID 108 (Y): C 177.709 177.709 175.853 1.856 RESID 108 (Y): CA 56.002 56.002 56.073 -0.071 RESID 108 (Y): CB 42.938 42.938 42.488 0.450 RESID 108 (Y): H 8.681 8.681 7.886 0.795 RESID 109 (H): N 120.399 120.399 118.277 2.122 RESID 109 (H): HA 4.757 4.757 4.690 0.067 RESID 109 (H): C 178.297 178.297 176.151 2.146 RESID 109 (H): CA 59.269 59.269 55.911 3.358 RESID 109 (H): CB 31.439 31.439 31.312 0.127 RESID 109 (H): H 8.681 8.681 8.578 0.103 RESID 110 (L): N 124.629 124.629 116.476 8.153 RESID 110 (L): HA 3.882 3.882 4.600 -0.718 RESID 110 (L): C 180.956 180.956 177.763 3.193 RESID 110 (L): CA 60.072 60.072 56.939 3.133 RESID 110 (L): CB 40.482 40.482 42.739 -2.257 RESID 110 (L): H 8.924 8.924 8.429 0.495 RESID 111 (K): N 112.542 112.542 117.032 -4.490 RESID 111 (K): HA 3.996 3.996 4.202 -0.206 RESID 111 (K): C 176.711 176.711 177.217 -0.506 RESID 111 (K): CA 57.937 57.937 58.356 -0.419 RESID 111 (K): CB 31.709 31.709 31.711 -0.002 RESID 111 (K): H 8.586 8.586 8.270 0.316 RESID 112 (C): N 117.897 117.897 115.540 2.357 RESID 112 (C): HA 4.392 4.392 4.767 -0.375 RESID 112 (C): C 173.923 173.923 175.520 -1.597 RESID 112 (C): CA 60.255 60.255 57.440 2.815 RESID 112 (C): CB 31.434 31.434 26.353 5.081 RESID 112 (C): H 7.439 7.439 8.172 -0.733 RESID 113 (F): N 126.150 126.150 125.222 0.928 RESID 113 (F): HA 4.081 4.081 4.358 -0.277 RESID 113 (F): C 172.777 172.777 173.879 -1.102 RESID 113 (F): CA 57.131 57.131 56.217 0.914 RESID 113 (F): CB 36.809 36.809 37.374 -0.565 RESID 113 (F): H 7.467 7.467 8.294 -0.827 RESID 114 (T): N 112.302 112.302 115.198 -2.896 RESID 114 (T): HA 4.577 4.577 5.318 -0.741 RESID 114 (T): C 172.592 172.592 174.249 -1.657 RESID 114 (T): CA 57.922 57.922 59.290 -1.368 RESID 114 (T): CB 72.187 72.187 71.665 0.522 RESID 114 (T): H 6.895 6.895 7.921 -1.026 RESID 115 (C): N 121.388 121.388 120.422 0.966 RESID 115 (C): HA 3.790 3.790 4.787 -0.997 RESID 115 (C): C 177.309 177.309 176.318 0.991 RESID 115 (C): CA 59.284 59.284 57.229 2.055 RESID 115 (C): CB 31.621 31.621 28.603 3.018 RESID 115 (C): H 7.981 7.981 8.495 -0.514 RESID 116 (S): N 127.333 127.333 119.719 7.614 RESID 116 (S): HA 4.066 4.066 4.587 -0.521 RESID 116 (S): C 174.522 174.522 175.221 -0.699 RESID 116 (S): CA 61.507 61.507 60.122 1.385 RESID 116 (S): CB 63.619 63.619 62.756 0.863 RESID 116 (S): H 9.064 9.064 8.966 0.098 RESID 117 (T): N 121.020 121.020 116.189 4.831 RESID 117 (T): HA 4.384 4.384 4.506 -0.122 RESID 117 (T): C 174.713 174.713 175.491 -0.778 RESID 117 (T): CA 65.378 65.378 63.829 1.549 RESID 117 (T): CB 69.656 69.656 69.296 0.360 RESID 117 (T): H 8.939 8.939 8.302 0.637 RESID 118 (C): N 120.215 120.215 117.173 3.042 RESID 118 (C): HA 4.348 4.348 4.886 -0.538 RESID 118 (C): C 176.041 176.041 174.178 1.863 RESID 118 (C): CA 59.487 59.487 57.705 1.782 RESID 118 (C): CB 29.824 29.824 29.412 0.412 RESID 118 (C): H 8.180 8.180 7.871 0.309 RESID 119 (R): N 114.664 114.664 119.278 -4.614 RESID 119 (R): HA 4.111 4.111 4.049 0.062 RESID 119 (R): C 174.910 174.910 174.573 0.337 RESID 119 (R): CA 57.573 57.573 56.629 0.944 RESID 119 (R): CB 26.358 26.358 27.935 -1.577 RESID 119 (R): H 7.545 7.545 8.055 -0.510 RESID 120 (N): N 118.962 118.962 118.556 0.406 RESID 120 (N): HA 4.752 4.752 4.631 0.121 RESID 120 (N): C 175.950 175.950 175.258 0.692 RESID 120 (N): CA 53.504 53.504 52.873 0.631 RESID 120 (N): CB 39.298 39.298 39.471 -0.173 RESID 120 (N): H 8.232 8.232 8.108 0.124 RESID 121 (R): N 122.104 122.104 125.744 -3.640 RESID 121 (R): HA 3.985 3.985 4.430 -0.445 RESID 121 (R): C 175.638 175.638 176.052 -0.414 RESID 121 (R): CA 57.184 57.184 55.663 1.520 RESID 121 (R): CB 30.567 30.567 29.621 0.946 RESID 121 (R): H 8.603 8.603 8.608 -0.005 RESID 122 (L): N 127.225 127.225 127.031 0.194 RESID 122 (L): HA 4.529 4.529 4.241 0.288 RESID 122 (L): C 175.345 175.345 175.249 0.096 RESID 122 (L): CA 53.827 53.827 55.475 -1.648 RESID 122 (L): CB 41.572 41.572 42.536 -0.964 RESID 122 (L): H 8.094 8.094 8.354 -0.260 RESID 123 (V): N 121.030 121.030 119.376 1.654 RESID 123 (V): HA 4.475 4.475 4.434 0.041 RESID 123 (V): C 173.190 173.190 173.926 -0.736 RESID 123 (V): CA 59.031 59.031 58.576 0.455 RESID 123 (V): CB 31.454 31.454 35.492 -4.038 RESID 123 (V): H 8.416 8.416 8.196 0.220 RESID 124 (P): HA 3.640 3.640 4.364 -0.724 RESID 124 (P): C 177.425 177.425 177.435 -0.010 RESID 124 (P): CA 64.032 64.032 63.546 0.486 RESID 124 (P): CB 31.235 31.235 29.968 1.267 RESID 125 (G): N 113.120 113.120 114.880 -1.760 RESID 125 (G): C 174.384 174.384 174.077 0.307 RESID 125 (G): CA 45.103 45.103 44.847 0.256 RESID 125 (G): H 8.574 8.574 8.657 -0.083 RESID 126 (D): N 122.488 122.488 121.977 0.511 RESID 126 (D): HA 4.723 4.723 4.960 -0.237 RESID 126 (D): C 176.558 176.558 174.861 1.697 RESID 126 (D): CA 54.324 54.324 52.999 1.325 RESID 126 (D): CB 41.602 41.602 43.166 -1.565 RESID 126 (D): H 8.476 8.476 8.319 0.157 RESID 127 (R): N 122.074 122.074 117.826 4.248 RESID 127 (R): HA 5.047 5.047 5.323 -0.276 RESID 127 (R): C 175.671 175.671 175.754 -0.083 RESID 127 (R): CA 55.559 55.559 55.402 0.157 RESID 127 (R): CB 30.862 30.862 31.476 -0.614 RESID 127 (R): H 8.697 8.697 8.448 0.249 RESID 128 (F): N 120.179 120.179 119.087 1.092 RESID 128 (F): HA 5.194 5.194 5.055 0.139 RESID 128 (F): C 171.304 171.304 172.939 -1.635 RESID 128 (F): CA 55.427 55.427 56.268 -0.841 RESID 128 (F): CB 43.513 43.513 42.289 1.224 RESID 128 (F): H 8.869 8.869 8.922 -0.053 RESID 129 (H): N 118.586 118.586 120.800 -2.214 RESID 129 (H): HA 4.681 4.681 4.610 0.071 RESID 129 (H): C 173.764 173.764 173.450 0.314 RESID 129 (H): CA 54.810 54.810 54.756 0.054 RESID 129 (H): CB 34.983 34.983 32.500 2.483 RESID 129 (H): H 9.292 9.292 8.997 0.295 RESID 130 (Y): N 125.995 125.995 128.718 -2.723 RESID 130 (Y): HA 5.719 5.719 5.519 0.200 RESID 130 (Y): C 174.625 174.625 174.535 0.090 RESID 130 (Y): CA 56.182 56.182 57.074 -0.892 RESID 130 (Y): CB 40.279 40.279 38.773 1.506 RESID 130 (Y): H 8.865 8.865 8.300 0.565 RESID 131 (I): N 126.610 126.610 127.305 -0.695 RESID 131 (I): HA 4.323 4.323 4.224 0.099 RESID 131 (I): C 175.516 175.516 175.182 0.334 RESID 131 (I): CA 59.727 59.727 60.432 -0.705 RESID 131 (I): CB 41.170 41.170 40.916 0.254 RESID 131 (I): H 8.889 8.889 7.910 0.979 RESID 132 (N): N 126.614 126.614 124.779 1.835 RESID 132 (N): HA 4.361 4.361 4.374 -0.013 RESID 132 (N): C 175.421 175.421 175.721 -0.300 RESID 132 (N): CA 53.933 53.933 53.403 0.530 RESID 132 (N): CB 37.340 37.340 38.169 -0.829 RESID 132 (N): H 9.375 9.375 9.143 0.232 RESID 133 (G): N 102.667 102.667 102.437 0.230 RESID 133 (G): C 173.969 173.969 173.505 0.464 RESID 133 (G): CA 45.395 45.395 45.283 0.112 RESID 133 (G): H 7.417 7.417 8.158 -0.741 RESID 134 (S): N 117.123 117.123 114.504 2.619 RESID 134 (S): HA 4.743 4.743 4.533 0.210 RESID 134 (S): C 170.825 170.825 172.551 -1.726 RESID 134 (S): CA 57.754 57.754 57.007 0.747 RESID 134 (S): CB 66.060 66.060 66.135 -0.076 RESID 134 (S): H 7.639 7.639 7.010 0.629 RESID 135 (L): N 122.242 122.242 122.642 -0.400 RESID 135 (L): HA 5.214 5.214 4.818 0.396 RESID 135 (L): C 177.735 177.735 175.158 2.577 RESID 135 (L): CA 53.429 53.429 54.278 -0.849 RESID 135 (L): CB 44.685 44.685 42.159 2.526 RESID 135 (L): H 8.236 8.236 8.179 0.057 RESID 136 (F): N 118.689 118.689 120.501 -1.812 RESID 136 (F): HA 5.990 5.990 5.004 0.986 RESID 136 (F): C 175.971 175.971 175.396 0.575 RESID 136 (F): CA 56.904 56.904 56.513 0.391 RESID 136 (F): CB 44.329 44.329 43.277 1.052 RESID 136 (F): H 9.221 9.221 8.925 0.296 RESID 137 (C): N 121.328 121.328 116.143 5.185 RESID 137 (C): HA 4.966 4.966 5.167 -0.201 RESID 137 (C): C 175.030 175.030 175.387 -0.357 RESID 137 (C): CA 57.553 57.553 56.279 1.274 RESID 137 (C): CB 30.225 30.225 31.765 -1.540 RESID 137 (C): H 9.716 9.716 9.458 0.258 RESID 138 (E): N 118.055 118.055 120.385 -2.330 RESID 138 (E): HA 4.143 4.143 4.340 -0.197 RESID 138 (E): C 178.535 178.535 177.122 1.413 RESID 138 (E): CA 59.569 59.569 58.265 1.304 RESID 138 (E): CB 29.895 29.895 29.639 0.256 RESID 138 (E): H 8.476 8.476 9.089 -0.613 RESID 139 (H): N 117.190 117.190 117.530 -0.340 RESID 139 (H): HA 4.430 4.430 4.452 -0.022 RESID 139 (H): C 175.584 175.584 176.106 -0.522 RESID 139 (H): CA 58.130 58.130 58.266 -0.135 RESID 139 (H): CB 28.946 28.946 30.729 -1.783 RESID 139 (H): H 8.365 8.365 7.785 0.580 RESID 140 (D): N 118.373 118.373 117.820 0.553 RESID 140 (D): HA 4.956 4.956 4.617 0.339 RESID 140 (D): C 174.258 174.258 176.257 -1.999 RESID 140 (D): CA 54.319 54.319 54.530 -0.211 RESID 140 (D): CB 42.317 42.317 41.619 0.698 RESID 140 (D): H 8.082 8.082 7.724 0.358 RESID 141 (R): N 121.880 121.880 119.945 1.935 RESID 141 (R): HA 3.616 3.616 3.651 -0.035 RESID 141 (R): C 173.939 173.939 173.666 0.273 RESID 141 (R): CA 54.722 54.722 55.881 -1.159 RESID 141 (R): CB 29.423 29.423 29.243 0.180 RESID 141 (R): H 7.120 7.120 8.222 -1.102 RESID 142 (P): HA 4.250 4.250 4.317 -0.067 RESID 142 (P): C 176.688 176.688 176.507 0.181 RESID 142 (P): CA 62.699 62.699 62.391 0.308 RESID 142 (P): CB 31.249 31.249 30.546 0.703 RESID 143 (T): N 115.472 115.472 119.111 -3.639 RESID 143 (T): HA 3.924 3.924 4.128 -0.204 RESID 143 (T): C 174.890 174.890 173.885 1.005 RESID 143 (T): CA 63.099 63.099 63.064 0.035 RESID 143 (T): CB 69.197 69.197 66.654 2.543 RESID 143 (T): H 8.015 8.015 8.255 -0.240 RESID 144 (A): N 124.502 124.502 125.134 -0.632 RESID 144 (A): HA 4.200 4.200 4.367 -0.167 RESID 144 (A): C 177.656 177.656 176.917 0.739 RESID 144 (A): CA 52.807 52.807 53.051 -0.244 RESID 144 (A): CB 19.005 19.005 19.991 -0.986 RESID 144 (A): H 8.130 8.130 8.331 -0.201 RESID 145 (L): N 119.506 119.506 122.541 -3.035 RESID 145 (L): HA 4.276 4.276 4.388 -0.112 RESID 145 (L): C 177.574 177.574 175.286 2.288 RESID 145 (L): CA 55.067 55.067 54.794 0.273 RESID 145 (L): CB 42.231 42.231 40.973 1.258 RESID 145 (L): H 7.897 7.897 8.037 -0.140 RESID 146 (I): N 120.683 120.683 116.921 3.762 RESID 146 (I): HA 4.055 4.055 4.417 -0.362 RESID 146 (I): C 176.259 176.259 175.057 1.202 RESID 146 (I): CA 61.486 61.486 59.589 1.897 RESID 146 (I): CB 38.629 38.629 40.764 -2.135 RESID 146 (I): H 7.842 7.842 7.408 0.434 RESID 405 (A): N 133.214 133.214 130.054 3.160 RESID 405 (A): HA 4.471 4.471 4.528 -0.057 RESID 405 (A): CA 50.818 50.818 50.865 -0.047 RESID 405 (A): CB 17.047 17.047 18.464 -1.417 RESID 405 (A): H 9.651 9.651 8.776 0.875 RESID 406 (P): HA 4.587 4.587 4.361 0.226 RESID 406 (P): C 174.175 174.175 176.718 -2.543 RESID 406 (P): CA 61.942 61.942 64.403 -2.461 RESID 406 (P): CB 32.989 32.989 32.224 0.764 RESID 407 (F): N 113.077 113.077 113.239 -0.162 RESID 407 (F): HA 4.504 4.504 4.709 -0.205 RESID 407 (F): C 174.954 174.954 172.854 2.100 RESID 407 (F): CA 57.263 57.263 56.277 0.986 RESID 407 (F): CB 38.318 38.318 41.853 -3.535 RESID 407 (F): H 7.899 7.899 7.896 0.003 RESID 408 (P): HA 4.753 4.753 4.592 0.161 RESID 408 (P): C 175.865 175.865 175.581 0.284 RESID 408 (P): CA 62.926 62.926 62.832 0.094 RESID 408 (P): CB 33.457 33.457 31.391 2.066 RESID 409 (E): N 119.349 119.349 124.974 -5.625 RESID 409 (E): HA 4.723 4.723 4.633 0.090 RESID 409 (E): C 174.291 174.291 175.231 -0.940 RESID 409 (E): CA 54.180 54.180 54.547 -0.367 RESID 409 (E): CB 34.429 34.429 33.987 0.442 RESID 409 (E): H 8.813 8.813 8.840 -0.027 RESID 410 (A): N 124.017 124.017 122.911 1.106 RESID 410 (A): HA 4.331 4.331 4.685 -0.354 RESID 410 (A): C 178.181 178.181 176.871 1.310 RESID 410 (A): CA 52.241 52.241 51.972 0.269 RESID 410 (A): CB 19.102 19.102 19.184 -0.082 RESID 410 (A): H 8.562 8.562 8.452 0.110 RESID 411 (A): N 124.837 124.837 128.499 -3.662 RESID 411 (A): HA 3.929 3.929 4.248 -0.319 RESID 411 (A): C 178.042 178.042 176.821 1.221 RESID 411 (A): CA 54.247 54.247 53.128 1.119 RESID 411 (A): CB 18.730 18.730 19.179 -0.449 RESID 411 (A): H 8.475 8.475 8.414 0.061 RESID 412 (L): N 119.893 119.893 121.073 -1.180 RESID 412 (L): HA 4.708 4.708 4.734 -0.026 RESID 412 (L): C 174.281 174.281 174.559 -0.278 RESID 412 (L): CA 52.130 52.130 51.737 0.393 RESID 412 (L): CB 42.645 42.645 44.309 -1.664 RESID 412 (L): H 8.075 8.075 7.848 0.227 RESID 413 (P): HA 4.453 4.453 4.942 -0.489 RESID 413 (P): C 177.094 177.094 176.562 0.532 RESID 413 (P): CA 63.001 63.001 62.405 0.596 RESID 413 (P): CB 32.179 32.179 31.842 0.337 RESID 414 (T): N 114.256 114.256 117.218 -2.962 RESID 414 (T): HA 4.294 4.294 4.661 -0.367 RESID 414 (T): C 174.480 174.480 174.411 0.069 RESID 414 (T): CA 61.757 61.757 61.215 0.542 RESID 414 (T): CB 69.712 69.712 71.811 -2.099 RESID 414 (T): H 8.177 8.177 7.988 0.189 RESID 415 (S): N 117.918 117.918 114.969 2.949 RESID 415 (S): HA 4.424 4.424 4.089 0.335 RESID 415 (S): C 173.689 173.689 173.587 0.102 RESID 415 (S): CA 58.072 58.072 59.777 -1.705 RESID 415 (S): CB 63.852 63.852 62.956 0.895 RESID 415 (S): H 8.193 8.193 8.193 0.000 RESID 416 (H): N 121.537 121.537 120.557 0.980 RESID 416 (H): HA 4.942 4.942 4.785 0.157 RESID 416 (H): C 172.547 172.547 173.798 -1.251 RESID 416 (H): CA 53.702 53.702 54.106 -0.404 RESID 416 (H): CB 29.462 29.462 30.767 -1.305 RESID 416 (H): H 8.373 8.373 8.628 -0.255 RESID 417 (P): HA 4.421 4.421 4.361 0.060 RESID 417 (P): C 176.060 176.060 177.698 -1.638 RESID 417 (P): CA 63.448 63.448 64.123 -0.675 RESID 417 (P): CB 32.159 32.159 32.395 -0.236 RESID 902 (G): N 108.524 108.524 108.457 0.067 RESID 902 (G): CA 45.359 45.359 44.421 0.938 RESID 902 (G): H 8.196 8.196 8.086 0.110 RESID 903 (S): N 115.821 115.821 122.188 -6.367 RESID 903 (S): HA 4.403 4.403 4.198 0.205 RESID 903 (S): CA 58.602 58.602 59.230 -0.628 RESID 903 (S): CB 63.762 63.762 62.724 1.038 RESID 903 (S): H 8.354 8.354 8.533 -0.179 RESID 904 (G): N 110.847 110.847 114.634 -3.787 RESID 904 (G): C 174.889 174.889 174.582 0.307 RESID 904 (G): CA 45.594 45.594 45.280 0.314 RESID 904 (G): H 8.558 8.558 9.109 -0.551 RESID 905 (G): N 108.922 108.922 108.303 0.619 RESID 905 (G): C 174.452 174.452 173.939 0.513 RESID 905 (G): CA 45.549 45.549 44.897 0.652 RESID 905 (G): H 8.307 8.307 7.531 0.776 RESID 906 (S): N 115.224 115.224 114.060 1.164 RESID 906 (S): HA 4.552 4.552 4.028 0.524 RESID 906 (S): C 175.108 175.108 173.367 1.741 RESID 906 (S): CA 58.647 58.647 59.644 -0.997 RESID 906 (S): CB 64.091 64.091 62.271 1.820 RESID 906 (S): H 8.362 8.362 8.419 -0.057 RESID 907 (G): N 110.875 110.875 106.131 4.744 RESID 907 (G): C 173.335 173.335 173.083 0.252 RESID 907 (G): CA 45.010 45.010 44.717 0.293 RESID 907 (G): H 8.437 8.437 7.694 0.743 N HA C CA CB H RESID 79 (R): -0.046 -0.287 0.619 -0.387 2.003 -0.477 RESID 80 (L): 4.277 -0.370 1.503 0.297 -3.098 0.301 RESID 81 (F): 0.360 -0.203 -0.634 -1.781 0.096 -0.652 RESID 82 (G): 5.989 ----- -0.442 0.547 ----- 0.127 RESID 83 (N): 1.677 0.302 1.249 -1.372 1.391 -0.208 RESID 84 (S): 0.506 ----- ----- 0.026 -0.891 0.074 RESID 85 (G): -0.608 ----- 0.640 -0.060 ----- 0.352 RESID 86 (A): -4.220 -0.593 -0.897 0.454 -1.201 -0.391 RESID 87 (C): 2.957 -0.501 1.613 0.521 3.579 -0.377 RESID 88 (S): 4.911 -0.179 -1.113 1.755 0.483 0.870 RESID 89 (A): 1.165 0.165 -0.238 0.668 1.389 1.139 RESID 90 (C): -2.473 0.389 2.273 -0.723 2.628 0.154 RESID 91 (G): 6.064 ----- 0.660 1.360 ----- -0.153 RESID 92 (Q): 1.223 -0.155 1.330 0.414 -1.590 0.275 RESID 93 (S): 1.926 ----- -0.463 0.541 -0.076 0.183 RESID 94 (I): 1.994 -0.309 ----- -0.185 0.578 -0.725 RESID 95 (P): ----- -0.202 -0.788 0.703 0.195 ----- RESID 96 (A): 0.382 -0.250 -0.044 0.623 0.089 0.011 RESID 97 (S): -4.793 -0.129 -0.019 0.361 0.112 -0.180 RESID 98 (E): 2.409 -0.223 0.730 0.629 -0.286 0.264 RESID 99 (L): 0.264 -0.183 0.300 0.686 -0.488 -0.183 RESID 100 (V): -3.099 0.340 1.536 -0.318 1.458 -0.254 RESID 101 (M): -6.783 -0.080 0.053 -1.630 0.936 0.284 RESID 102 (R): -3.235 0.732 -0.325 -1.115 2.428 -0.340 RESID 103 (A): -5.579 0.076 -1.333 -1.225 1.897 -0.745 RESID 104 (Q): 3.699 -0.743 -2.074 1.167 -3.962 1.623 RESID 105 (G): -2.649 ----- -1.286 0.191 ----- -0.097 RESID 106 (N): 2.005 0.001 0.506 -0.563 0.809 0.362 RESID 107 (V): 0.862 0.505 -0.931 0.550 2.202 0.094 RESID 108 (Y): 0.230 1.112 1.856 -0.071 0.450 0.795 RESID 109 (H): 2.122 0.067 2.146 3.358 0.127 0.103 RESID 110 (L): 8.153 -0.718 3.193 3.133 -2.257 0.495 RESID 111 (K): -4.490 -0.206 -0.506 -0.419 -0.002 0.316 RESID 112 (C): 2.357 -0.375 -1.597 2.815 5.081 -0.733 RESID 113 (F): 0.928 -0.277 -1.102 0.914 -0.565 -0.827 RESID 114 (T): -2.896 -0.741 -1.657 -1.368 0.522 -1.026 RESID 115 (C): 0.966 -0.997 0.991 2.055 3.018 -0.514 RESID 116 (S): 7.614 -0.521 -0.699 1.385 0.863 0.098 RESID 117 (T): 4.831 -0.122 -0.778 1.549 0.360 0.637 RESID 118 (C): 3.042 -0.538 1.863 1.782 0.412 0.309 RESID 119 (R): -4.614 0.062 0.337 0.944 -1.577 -0.510 RESID 120 (N): 0.406 0.121 0.692 0.631 -0.173 0.124 RESID 121 (R): -3.640 -0.445 -0.414 1.520 0.946 -0.005 RESID 122 (L): 0.194 0.288 0.096 -1.648 -0.964 -0.260 RESID 123 (V): 1.654 0.041 -0.736 0.455 -4.038 0.220 RESID 124 (P): ----- -0.724 -0.010 0.486 1.267 ----- RESID 125 (G): -1.760 ----- 0.307 0.256 ----- -0.083 RESID 126 (D): 0.511 -0.237 1.697 1.325 -1.565 0.157 RESID 127 (R): 4.248 -0.276 -0.083 0.157 -0.614 0.249 RESID 128 (F): 1.092 0.139 -1.635 -0.841 1.224 -0.053 RESID 129 (H): -2.214 0.071 0.314 0.054 2.483 0.295 RESID 130 (Y): -2.723 0.200 0.090 -0.892 1.506 0.565 RESID 131 (I): -0.695 0.099 0.334 -0.705 0.254 0.979 RESID 132 (N): 1.835 -0.013 -0.300 0.530 -0.829 0.232 RESID 133 (G): 0.230 ----- 0.464 0.112 ----- -0.741 RESID 134 (S): 2.619 0.210 -1.726 0.747 -0.076 0.629 RESID 135 (L): -0.400 0.396 2.577 -0.849 2.526 0.057 RESID 136 (F): -1.812 0.986 0.575 0.391 1.052 0.296 RESID 137 (C): 5.185 -0.201 -0.357 1.274 -1.540 0.258 RESID 138 (E): -2.330 -0.197 1.413 1.304 0.256 -0.613 RESID 139 (H): -0.340 -0.022 -0.522 -0.135 -1.783 0.580 RESID 140 (D): 0.553 0.339 -1.999 -0.211 0.698 0.358 RESID 141 (R): 1.935 -0.035 0.273 -1.159 0.180 -1.102 RESID 142 (P): ----- -0.067 0.181 0.308 0.703 ----- RESID 143 (T): -3.639 -0.204 1.005 0.035 2.543 -0.240 RESID 144 (A): -0.632 -0.167 0.739 -0.244 -0.986 -0.201 RESID 145 (L): -3.035 -0.112 2.288 0.273 1.258 -0.140 RESID 146 (I): 3.762 -0.362 1.202 1.897 -2.135 0.434 RESID 405 (A): 3.160 -0.057 ----- -0.047 -1.417 0.875 RESID 406 (P): ----- 0.226 -2.543 -2.461 0.764 ----- RESID 407 (F): -0.162 -0.205 2.100 0.986 -3.535 0.003 RESID 408 (P): ----- 0.161 0.284 0.094 2.066 ----- RESID 409 (E): -5.625 0.090 -0.940 -0.367 0.442 -0.027 RESID 410 (A): 1.106 -0.354 1.310 0.269 -0.082 0.110 RESID 411 (A): -3.662 -0.319 1.221 1.119 -0.449 0.061 RESID 412 (L): -1.180 -0.026 -0.278 0.393 -1.664 0.227 RESID 413 (P): ----- -0.489 0.532 0.596 0.337 ----- RESID 414 (T): -2.962 -0.367 0.069 0.542 -2.099 0.189 RESID 415 (S): 2.949 0.335 0.102 -1.705 0.895 0.000 RESID 416 (H): 0.980 0.157 -1.251 -0.404 -1.305 -0.255 RESID 417 (P): ----- 0.060 -1.638 -0.675 -0.236 ----- RESID 902 (G): 0.067 ----- ----- 0.938 ----- 0.110 RESID 903 (S): -6.367 0.205 ----- -0.628 1.038 -0.179 RESID 904 (G): -3.787 ----- 0.307 0.314 ----- -0.551 RESID 905 (G): 0.619 ----- 0.513 0.652 ----- 0.776 RESID 906 (S): 1.164 0.524 1.741 -0.997 1.820 -0.057 RESID 907 (G): 4.744 ----- 0.252 0.293 ----- 0.743 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 81 Average Difference: -0.244 +/- 3.205 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 94 Average Difference: 0.041 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 83 Average Difference: -0.168 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 88 Average Difference: -0.253 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 78 Average Difference: -0.196 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 81 Average Difference: -0.049 +/- 0.495 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 121.087 3.328 RESID 78 (I): HA 4.042 4.042 4.345 -0.303 RESID 78 (I): C 175.260 175.260 174.672 0.588 RESID 78 (I): CA 60.727 60.727 61.207 -0.480 RESID 78 (I): CB 38.922 38.922 38.930 -0.008 RESID 78 (I): H 8.025 8.025 8.067 -0.042 RESID 79 (R): N 125.999 125.999 127.418 -1.419 RESID 79 (R): HA 4.215 4.215 4.551 -0.336 RESID 79 (R): C 175.494 175.494 174.909 0.585 RESID 79 (R): CA 55.856 55.856 55.893 -0.037 RESID 79 (R): CB 30.774 30.774 32.210 -1.436 RESID 79 (R): H 8.249 8.249 8.596 -0.347 RESID 80 (L): N 124.427 124.427 120.053 4.374 RESID 80 (L): HA 4.292 4.292 4.664 -0.372 RESID 80 (L): C 176.785 176.785 176.888 -0.103 RESID 80 (L): CA 54.820 54.820 54.577 0.243 RESID 80 (L): CB 42.520 42.520 41.656 0.864 RESID 80 (L): H 8.190 8.190 7.669 0.521 RESID 81 (F): N 120.462 120.462 123.249 -2.787 RESID 81 (F): HA 4.624 4.624 4.351 0.273 RESID 81 (F): C 176.212 176.212 177.058 -0.846 RESID 81 (F): CA 57.570 57.570 60.008 -2.438 RESID 81 (F): CB 39.802 39.802 38.971 0.831 RESID 81 (F): H 8.244 8.244 8.606 -0.362 RESID 82 (G): N 110.003 110.003 105.653 4.350 RESID 82 (G): C 173.730 173.730 174.368 -0.638 RESID 82 (G): CA 45.415 45.415 44.187 1.228 RESID 82 (G): H 8.351 8.351 8.069 0.282 RESID 83 (N): N 118.840 118.840 124.364 -5.524 RESID 83 (N): HA 4.794 4.794 4.639 0.155 RESID 83 (N): C 175.312 175.312 175.691 -0.379 RESID 83 (N): CA 52.996 52.996 54.108 -1.112 RESID 83 (N): CB 39.137 39.137 38.412 0.725 RESID 83 (N): H 8.325 8.325 8.672 -0.347 RESID 84 (S): N 116.555 116.555 113.615 2.940 RESID 84 (S): CA 58.823 58.823 59.260 -0.437 RESID 84 (S): CB 63.887 63.887 64.027 -0.140 RESID 84 (S): H 8.463 8.463 8.338 0.125 RESID 85 (G): N 109.826 109.826 108.076 1.750 RESID 85 (G): C 172.709 172.709 171.598 1.111 RESID 85 (G): CA 45.153 45.153 45.632 -0.478 RESID 85 (G): H 8.341 8.341 7.475 0.866 RESID 86 (A): N 122.100 122.100 119.694 2.406 RESID 86 (A): HA 4.447 4.447 4.839 -0.392 RESID 86 (A): C 175.383 175.383 175.356 0.027 RESID 86 (A): CA 50.523 50.523 51.132 -0.609 RESID 86 (A): CB 20.712 20.712 21.937 -1.225 RESID 86 (A): H 7.703 7.703 8.073 -0.370 RESID 87 (C): N 121.922 121.922 118.567 3.355 RESID 87 (C): HA 4.197 4.197 4.844 -0.647 RESID 87 (C): C 178.454 178.454 176.662 1.792 RESID 87 (C): CA 58.515 58.515 57.678 0.837 RESID 87 (C): CB 31.600 31.600 28.523 3.078 RESID 87 (C): H 7.968 7.968 8.240 -0.272 RESID 88 (S): N 126.804 126.804 122.821 3.983 RESID 88 (S): HA 4.174 4.174 4.356 -0.182 RESID 88 (S): C 173.647 173.647 174.424 -0.777 RESID 88 (S): CA 62.158 62.158 60.264 1.894 RESID 88 (S): CB 63.401 63.401 62.340 1.061 RESID 88 (S): H 9.202 9.202 8.368 0.834 RESID 89 (A): N 123.763 123.763 123.054 0.709 RESID 89 (A): HA 4.836 4.836 4.553 0.283 RESID 89 (A): C 178.007 178.007 178.025 -0.018 RESID 89 (A): CA 53.933 53.933 53.394 0.539 RESID 89 (A): CB 21.245 21.245 19.924 1.321 RESID 89 (A): H 8.964 8.964 7.977 0.987 RESID 90 (C): N 115.099 115.099 117.507 -2.408 RESID 90 (C): HA 5.032 5.032 4.524 0.508 RESID 90 (C): C 177.164 177.164 175.574 1.590 RESID 90 (C): CA 58.754 58.754 59.658 -0.904 RESID 90 (C): CB 31.688 31.688 28.262 3.426 RESID 90 (C): H 8.078 8.078 8.002 0.076 RESID 91 (G): N 112.869 112.869 106.284 6.585 RESID 91 (G): C 173.725 173.725 173.537 0.188 RESID 91 (G): CA 46.303 46.303 45.549 0.754 RESID 91 (G): H 7.996 7.996 8.339 -0.343 RESID 92 (Q): N 119.848 119.848 118.408 1.440 RESID 92 (Q): HA 4.575 4.575 4.649 -0.074 RESID 92 (Q): C 176.015 176.015 175.865 0.150 RESID 92 (Q): CA 54.954 54.954 54.201 0.753 RESID 92 (Q): CB 30.026 30.026 31.743 -1.717 RESID 92 (Q): H 8.341 8.341 7.949 0.392 RESID 93 (S): N 116.734 116.734 119.349 -2.615 RESID 93 (S): C 173.776 173.776 174.694 -0.918 RESID 93 (S): CA 59.491 59.491 59.801 -0.310 RESID 93 (S): CB 63.707 63.707 63.862 -0.155 RESID 93 (S): H 8.656 8.656 8.806 -0.150 RESID 94 (I): N 126.045 126.045 123.015 3.030 RESID 94 (I): HA 4.342 4.342 4.650 -0.308 RESID 94 (I): CA 58.525 58.525 58.745 -0.220 RESID 94 (I): CB 39.907 39.907 39.509 0.398 RESID 94 (I): H 8.281 8.281 8.166 0.115 RESID 95 (P): HA 4.473 4.473 4.601 -0.128 RESID 95 (P): C 176.605 176.605 177.670 -1.065 RESID 95 (P): CA 62.852 62.852 62.058 0.794 RESID 95 (P): CB 32.791 32.791 32.310 0.481 RESID 96 (A): N 122.591 122.591 123.432 -0.841 RESID 96 (A): HA 4.000 4.000 4.150 -0.150 RESID 96 (A): C 177.763 177.763 177.761 0.002 RESID 96 (A): CA 54.605 54.605 54.055 0.550 RESID 96 (A): CB 19.106 19.106 18.388 0.718 RESID 96 (A): H 8.400 8.400 8.557 -0.157 RESID 97 (S): N 107.288 107.288 112.464 -5.176 RESID 97 (S): HA 4.270 4.270 4.407 -0.137 RESID 97 (S): C 174.625 174.625 174.616 0.009 RESID 97 (S): CA 58.532 58.532 58.676 -0.144 RESID 97 (S): CB 63.538 63.538 63.454 0.084 RESID 97 (S): H 7.796 7.796 8.331 -0.535 RESID 98 (E): N 124.231 124.231 121.640 2.591 RESID 98 (E): HA 4.257 4.257 4.579 -0.322 RESID 98 (E): C 175.476 175.476 174.823 0.653 RESID 98 (E): CA 56.521 56.521 55.459 1.062 RESID 98 (E): CB 31.081 31.081 32.620 -1.539 RESID 98 (E): H 7.649 7.649 7.446 0.203 RESID 99 (L): N 122.696 122.696 120.570 2.126 RESID 99 (L): HA 4.505 4.505 5.117 -0.612 RESID 99 (L): C 176.253 176.253 176.436 -0.183 RESID 99 (L): CA 54.635 54.635 53.533 1.102 RESID 99 (L): CB 42.967 42.967 44.428 -1.460 RESID 99 (L): H 8.250 8.250 8.334 -0.084 RESID 100 (V): N 112.933 112.933 115.875 -2.942 RESID 100 (V): HA 4.903 4.903 4.895 0.008 RESID 100 (V): C 175.544 175.544 174.465 1.079 RESID 100 (V): CA 58.747 58.747 59.019 -0.272 RESID 100 (V): CB 35.898 35.898 35.138 0.760 RESID 100 (V): H 8.934 8.934 9.109 -0.175 RESID 101 (M): N 116.964 116.964 117.988 -1.024 RESID 101 (M): HA 4.676 4.676 4.555 0.121 RESID 101 (M): C 175.197 175.197 174.819 0.378 RESID 101 (M): CA 52.397 52.397 54.008 -1.611 RESID 101 (M): CB 34.490 34.490 34.815 -0.324 RESID 101 (M): H 8.299 8.299 8.680 -0.381 RESID 102 (R): N 122.278 122.278 125.012 -2.734 RESID 102 (R): HA 5.154 5.154 4.612 0.542 RESID 102 (R): C 175.008 175.008 176.335 -1.327 RESID 102 (R): CA 54.850 54.850 55.953 -1.103 RESID 102 (R): CB 32.335 32.335 30.680 1.655 RESID 102 (R): H 8.112 8.112 8.908 -0.796 RESID 103 (A): N 123.373 123.373 130.696 -7.323 RESID 103 (A): HA 4.599 4.599 4.452 0.147 RESID 103 (A): C 176.137 176.137 176.061 0.076 RESID 103 (A): CA 52.049 52.049 50.844 1.205 RESID 103 (A): CB 21.835 21.835 18.162 3.673 RESID 103 (A): H 8.129 8.129 8.992 -0.863 RESID 104 (Q): N 120.352 120.352 116.877 3.475 RESID 104 (Q): HA 3.802 3.802 3.943 -0.141 RESID 104 (Q): C 175.032 175.032 175.597 -0.565 RESID 104 (Q): CA 56.385 56.385 56.709 -0.324 RESID 104 (Q): CB 25.801 25.801 26.710 -0.909 RESID 104 (Q): H 9.312 9.312 8.234 1.078 RESID 105 (G): N 105.580 105.580 104.461 1.119 RESID 105 (G): C 173.414 173.414 173.888 -0.474 RESID 105 (G): CA 45.475 45.475 44.928 0.546 RESID 105 (G): H 8.493 8.493 8.300 0.193 RESID 106 (N): N 120.347 120.347 120.669 -0.322 RESID 106 (N): HA 4.820 4.820 5.207 -0.387 RESID 106 (N): C 174.060 174.060 173.789 0.271 RESID 106 (N): CA 51.777 51.777 52.845 -1.068 RESID 106 (N): CB 41.604 41.604 40.744 0.860 RESID 106 (N): H 8.085 8.085 7.931 0.154 RESID 107 (V): N 118.992 118.992 115.418 3.574 RESID 107 (V): HA 4.774 4.774 4.956 -0.182 RESID 107 (V): C 173.066 173.066 174.463 -1.397 RESID 107 (V): CA 60.576 60.576 60.320 0.256 RESID 107 (V): CB 34.475 34.475 33.226 1.249 RESID 107 (V): H 8.207 8.207 8.183 0.024 RESID 108 (Y): N 121.397 121.397 122.709 -1.312 RESID 108 (Y): HA 5.930 5.930 4.863 1.067 RESID 108 (Y): C 177.709 177.709 175.991 1.718 RESID 108 (Y): CA 56.002 56.002 56.160 -0.158 RESID 108 (Y): CB 42.938 42.938 42.144 0.794 RESID 108 (Y): H 8.681 8.681 8.607 0.074 RESID 109 (H): N 120.399 120.399 117.676 2.723 RESID 109 (H): HA 4.757 4.757 4.961 -0.204 RESID 109 (H): C 178.297 178.297 176.436 1.861 RESID 109 (H): CA 59.269 59.269 55.804 3.465 RESID 109 (H): CB 31.439 31.439 31.322 0.117 RESID 109 (H): H 8.681 8.681 8.566 0.115 RESID 110 (L): N 124.629 124.629 120.402 4.227 RESID 110 (L): HA 3.882 3.882 4.163 -0.281 RESID 110 (L): C 180.956 180.956 177.013 3.943 RESID 110 (L): CA 60.072 60.072 57.146 2.926 RESID 110 (L): CB 40.482 40.482 42.164 -1.682 RESID 110 (L): H 8.924 8.924 8.863 0.061 RESID 111 (K): N 112.542 112.542 116.931 -4.389 RESID 111 (K): HA 3.996 3.996 4.146 -0.150 RESID 111 (K): C 176.711 176.711 178.316 -1.605 RESID 111 (K): CA 57.937 57.937 58.677 -0.740 RESID 111 (K): CB 31.709 31.709 31.486 0.223 RESID 111 (K): H 8.586 8.586 8.227 0.359 RESID 112 (C): N 117.897 117.897 116.074 1.823 RESID 112 (C): HA 4.392 4.392 4.655 -0.263 RESID 112 (C): C 173.923 173.923 175.742 -1.819 RESID 112 (C): CA 60.255 60.255 58.977 1.278 RESID 112 (C): CB 31.434 31.434 25.876 5.558 RESID 112 (C): H 7.439 7.439 8.444 -1.005 RESID 113 (F): N 126.150 126.150 124.903 1.247 RESID 113 (F): HA 4.081 4.081 4.243 -0.162 RESID 113 (F): C 172.777 172.777 173.816 -1.039 RESID 113 (F): CA 57.131 57.131 57.571 -0.439 RESID 113 (F): CB 36.809 36.809 37.029 -0.220 RESID 113 (F): H 7.467 7.467 7.881 -0.414 RESID 114 (T): N 112.302 112.302 113.179 -0.877 RESID 114 (T): HA 4.577 4.577 4.988 -0.411 RESID 114 (T): C 172.592 172.592 173.656 -1.064 RESID 114 (T): CA 57.922 57.922 59.439 -1.517 RESID 114 (T): CB 72.187 72.187 71.887 0.300 RESID 114 (T): H 6.895 6.895 7.819 -0.924 RESID 115 (C): N 121.388 121.388 117.586 3.802 RESID 115 (C): HA 3.790 3.790 4.817 -1.027 RESID 115 (C): C 177.309 177.309 176.299 1.010 RESID 115 (C): CA 59.284 59.284 57.108 2.176 RESID 115 (C): CB 31.621 31.621 28.800 2.821 RESID 115 (C): H 7.981 7.981 8.273 -0.292 RESID 116 (S): N 127.333 127.333 117.690 9.643 RESID 116 (S): HA 4.066 4.066 4.669 -0.603 RESID 116 (S): C 174.522 174.522 174.837 -0.315 RESID 116 (S): CA 61.507 61.507 59.586 1.921 RESID 116 (S): CB 63.619 63.619 62.534 1.085 RESID 116 (S): H 9.064 9.064 8.509 0.555 RESID 117 (T): N 121.020 121.020 116.177 4.843 RESID 117 (T): HA 4.384 4.384 4.493 -0.109 RESID 117 (T): C 174.713 174.713 175.108 -0.395 RESID 117 (T): CA 65.378 65.378 63.708 1.670 RESID 117 (T): CB 69.656 69.656 69.188 0.468 RESID 117 (T): H 8.939 8.939 8.314 0.625 RESID 118 (C): N 120.215 120.215 117.275 2.940 RESID 118 (C): HA 4.348 4.348 4.860 -0.512 RESID 118 (C): C 176.041 176.041 174.185 1.856 RESID 118 (C): CA 59.487 59.487 57.775 1.712 RESID 118 (C): CB 29.824 29.824 29.581 0.242 RESID 118 (C): H 8.180 8.180 7.708 0.472 RESID 119 (R): N 114.664 114.664 118.973 -4.309 RESID 119 (R): HA 4.111 4.111 4.162 -0.051 RESID 119 (R): C 174.910 174.910 174.712 0.198 RESID 119 (R): CA 57.573 57.573 56.479 1.094 RESID 119 (R): CB 26.358 26.358 27.205 -0.847 RESID 119 (R): H 7.545 7.545 8.140 -0.595 RESID 120 (N): N 118.962 118.962 118.558 0.404 RESID 120 (N): HA 4.752 4.752 4.698 0.054 RESID 120 (N): C 175.950 175.950 174.906 1.044 RESID 120 (N): CA 53.504 53.504 52.908 0.596 RESID 120 (N): CB 39.298 39.298 40.314 -1.016 RESID 120 (N): H 8.232 8.232 8.130 0.102 RESID 121 (R): N 122.104 122.104 125.745 -3.641 RESID 121 (R): HA 3.985 3.985 4.216 -0.231 RESID 121 (R): C 175.638 175.638 176.280 -0.642 RESID 121 (R): CA 57.184 57.184 56.553 0.631 RESID 121 (R): CB 30.567 30.567 30.031 0.536 RESID 121 (R): H 8.603 8.603 8.634 -0.031 RESID 122 (L): N 127.225 127.225 127.961 -0.736 RESID 122 (L): HA 4.529 4.529 4.192 0.337 RESID 122 (L): C 175.345 175.345 176.480 -1.135 RESID 122 (L): CA 53.827 53.827 55.404 -1.577 RESID 122 (L): CB 41.572 41.572 42.515 -0.943 RESID 122 (L): H 8.094 8.094 7.985 0.109 RESID 123 (V): N 121.030 121.030 122.254 -1.224 RESID 123 (V): HA 4.475 4.475 4.492 -0.017 RESID 123 (V): C 173.190 173.190 174.227 -1.037 RESID 123 (V): CA 59.031 59.031 58.496 0.535 RESID 123 (V): CB 31.454 31.454 32.930 -1.476 RESID 123 (V): H 8.416 8.416 8.415 0.001 RESID 124 (P): HA 3.640 3.640 4.253 -0.613 RESID 124 (P): C 177.425 177.425 177.308 0.117 RESID 124 (P): CA 64.032 64.032 62.921 1.111 RESID 124 (P): CB 31.235 31.235 29.996 1.239 RESID 125 (G): N 113.120 113.120 114.421 -1.301 RESID 125 (G): C 174.384 174.384 173.597 0.787 RESID 125 (G): CA 45.103 45.103 45.015 0.088 RESID 125 (G): H 8.574 8.574 8.690 -0.116 RESID 126 (D): N 122.488 122.488 119.850 2.638 RESID 126 (D): HA 4.723 4.723 4.921 -0.198 RESID 126 (D): C 176.558 176.558 174.808 1.750 RESID 126 (D): CA 54.324 54.324 52.639 1.685 RESID 126 (D): CB 41.602 41.602 43.606 -2.004 RESID 126 (D): H 8.476 8.476 8.231 0.245 RESID 127 (R): N 122.074 122.074 118.499 3.575 RESID 127 (R): HA 5.047 5.047 4.679 0.368 RESID 127 (R): C 175.671 175.671 175.888 -0.217 RESID 127 (R): CA 55.559 55.559 57.740 -2.181 RESID 127 (R): CB 30.862 30.862 30.426 0.436 RESID 127 (R): H 8.697 8.697 8.520 0.177 RESID 128 (F): N 120.179 120.179 121.954 -1.775 RESID 128 (F): HA 5.194 5.194 4.991 0.203 RESID 128 (F): C 171.304 171.304 172.735 -1.431 RESID 128 (F): CA 55.427 55.427 56.777 -1.350 RESID 128 (F): CB 43.513 43.513 42.547 0.966 RESID 128 (F): H 8.869 8.869 8.873 -0.004 RESID 129 (H): N 118.586 118.586 122.464 -3.878 RESID 129 (H): HA 4.681 4.681 4.573 0.108 RESID 129 (H): C 173.764 173.764 173.019 0.745 RESID 129 (H): CA 54.810 54.810 54.654 0.156 RESID 129 (H): CB 34.983 34.983 33.394 1.589 RESID 129 (H): H 9.292 9.292 8.888 0.404 RESID 130 (Y): N 125.995 125.995 128.363 -2.368 RESID 130 (Y): HA 5.719 5.719 5.210 0.509 RESID 130 (Y): C 174.625 174.625 173.942 0.683 RESID 130 (Y): CA 56.182 56.182 56.733 -0.551 RESID 130 (Y): CB 40.279 40.279 39.199 1.080 RESID 130 (Y): H 8.865 8.865 8.078 0.787 RESID 131 (I): N 126.610 126.610 127.719 -1.109 RESID 131 (I): HA 4.323 4.323 4.258 0.065 RESID 131 (I): C 175.516 175.516 175.176 0.340 RESID 131 (I): CA 59.727 59.727 60.250 -0.523 RESID 131 (I): CB 41.170 41.170 39.898 1.272 RESID 131 (I): H 8.889 8.889 8.895 -0.006 RESID 132 (N): N 126.614 126.614 126.958 -0.344 RESID 132 (N): HA 4.361 4.361 4.353 0.008 RESID 132 (N): C 175.421 175.421 175.103 0.318 RESID 132 (N): CA 53.933 53.933 53.432 0.500 RESID 132 (N): CB 37.340 37.340 37.891 -0.551 RESID 132 (N): H 9.375 9.375 9.175 0.201 RESID 133 (G): N 102.667 102.667 102.689 -0.022 RESID 133 (G): C 173.969 173.969 173.237 0.732 RESID 133 (G): CA 45.395 45.395 45.116 0.279 RESID 133 (G): H 7.417 7.417 7.880 -0.463 RESID 134 (S): N 117.123 117.123 114.186 2.937 RESID 134 (S): HA 4.743 4.743 4.448 0.295 RESID 134 (S): C 170.825 170.825 172.592 -1.767 RESID 134 (S): CA 57.754 57.754 57.363 0.391 RESID 134 (S): CB 66.060 66.060 66.190 -0.130 RESID 134 (S): H 7.639 7.639 6.781 0.858 RESID 135 (L): N 122.242 122.242 125.245 -3.003 RESID 135 (L): HA 5.214 5.214 5.409 -0.195 RESID 135 (L): C 177.735 177.735 175.296 2.439 RESID 135 (L): CA 53.429 53.429 54.269 -0.840 RESID 135 (L): CB 44.685 44.685 43.255 1.430 RESID 135 (L): H 8.236 8.236 8.612 -0.376 RESID 136 (F): N 118.689 118.689 119.675 -0.986 RESID 136 (F): HA 5.990 5.990 4.948 1.042 RESID 136 (F): C 175.971 175.971 174.841 1.130 RESID 136 (F): CA 56.904 56.904 56.459 0.445 RESID 136 (F): CB 44.329 44.329 43.004 1.325 RESID 136 (F): H 9.221 9.221 8.740 0.481 RESID 137 (C): N 121.328 121.328 117.838 3.490 RESID 137 (C): HA 4.966 4.966 5.098 -0.132 RESID 137 (C): C 175.030 175.030 174.849 0.181 RESID 137 (C): CA 57.553 57.553 56.314 1.239 RESID 137 (C): CB 30.225 30.225 31.300 -1.075 RESID 137 (C): H 9.716 9.716 9.302 0.414 RESID 138 (E): N 118.055 118.055 120.870 -2.815 RESID 138 (E): HA 4.143 4.143 4.137 0.006 RESID 138 (E): C 178.535 178.535 177.215 1.320 RESID 138 (E): CA 59.569 59.569 58.792 0.777 RESID 138 (E): CB 29.895 29.895 29.745 0.150 RESID 138 (E): H 8.476 8.476 8.790 -0.314 RESID 139 (H): N 117.190 117.190 117.106 0.084 RESID 139 (H): HA 4.430 4.430 4.422 0.008 RESID 139 (H): C 175.584 175.584 176.427 -0.843 RESID 139 (H): CA 58.130 58.130 57.833 0.297 RESID 139 (H): CB 28.946 28.946 30.606 -1.660 RESID 139 (H): H 8.365 8.365 7.725 0.640 RESID 140 (D): N 118.373 118.373 116.396 1.977 RESID 140 (D): HA 4.956 4.956 4.522 0.434 RESID 140 (D): C 174.258 174.258 175.628 -1.370 RESID 140 (D): CA 54.319 54.319 53.440 0.879 RESID 140 (D): CB 42.317 42.317 41.016 1.301 RESID 140 (D): H 8.082 8.082 7.744 0.338 RESID 141 (R): N 121.880 121.880 121.810 0.070 RESID 141 (R): HA 3.616 3.616 3.777 -0.161 RESID 141 (R): C 173.939 173.939 174.535 -0.596 RESID 141 (R): CA 54.722 54.722 55.859 -1.137 RESID 141 (R): CB 29.423 29.423 30.121 -0.698 RESID 141 (R): H 7.120 7.120 7.291 -0.171 RESID 142 (P): HA 4.250 4.250 4.489 -0.239 RESID 142 (P): C 176.688 176.688 177.143 -0.455 RESID 142 (P): CA 62.699 62.699 62.013 0.686 RESID 142 (P): CB 31.249 31.249 30.831 0.418 RESID 143 (T): N 115.472 115.472 120.139 -4.667 RESID 143 (T): HA 3.924 3.924 3.828 0.096 RESID 143 (T): C 174.890 174.890 175.469 -0.579 RESID 143 (T): CA 63.099 63.099 66.161 -3.062 RESID 143 (T): CB 69.197 69.197 68.343 0.854 RESID 143 (T): H 8.015 8.015 7.878 0.137 RESID 144 (A): N 124.502 124.502 121.123 3.379 RESID 144 (A): HA 4.200 4.200 4.164 0.036 RESID 144 (A): C 177.656 177.656 178.102 -0.446 RESID 144 (A): CA 52.807 52.807 53.741 -0.934 RESID 144 (A): CB 19.005 19.005 18.428 0.577 RESID 144 (A): H 8.130 8.130 7.903 0.227 RESID 145 (L): N 119.506 119.506 117.569 1.937 RESID 145 (L): HA 4.276 4.276 4.318 -0.042 RESID 145 (L): C 177.574 177.574 176.851 0.723 RESID 145 (L): CA 55.067 55.067 55.337 -0.270 RESID 145 (L): CB 42.231 42.231 42.420 -0.189 RESID 145 (L): H 7.897 7.897 7.728 0.169 RESID 146 (I): N 120.683 120.683 113.949 6.734 RESID 146 (I): HA 4.055 4.055 4.284 -0.229 RESID 146 (I): C 176.259 176.259 175.294 0.965 RESID 146 (I): CA 61.486 61.486 59.308 2.178 RESID 146 (I): CB 38.629 38.629 39.949 -1.320 RESID 146 (I): H 7.842 7.842 7.212 0.630 RESID 405 (A): N 133.214 133.214 129.817 3.397 RESID 405 (A): HA 4.471 4.471 4.032 0.439 RESID 405 (A): CA 50.818 50.818 50.603 0.215 RESID 405 (A): CB 17.047 17.047 18.900 -1.853 RESID 405 (A): H 9.651 9.651 8.844 0.807 RESID 406 (P): HA 4.587 4.587 4.502 0.085 RESID 406 (P): C 174.175 174.175 176.091 -1.916 RESID 406 (P): CA 61.942 61.942 62.692 -0.750 RESID 406 (P): CB 32.989 32.989 32.284 0.705 RESID 407 (F): N 113.077 113.077 116.742 -3.665 RESID 407 (F): HA 4.504 4.504 4.657 -0.153 RESID 407 (F): C 174.954 174.954 174.247 0.707 RESID 407 (F): CA 57.263 57.263 55.246 2.017 RESID 407 (F): CB 38.318 38.318 39.778 -1.460 RESID 407 (F): H 7.899 7.899 8.290 -0.391 RESID 408 (P): HA 4.753 4.753 4.496 0.257 RESID 408 (P): C 175.865 175.865 175.522 0.343 RESID 408 (P): CA 62.926 62.926 63.202 -0.276 RESID 408 (P): CB 33.457 33.457 31.685 1.772 RESID 409 (E): N 119.349 119.349 124.529 -5.180 RESID 409 (E): HA 4.723 4.723 4.620 0.103 RESID 409 (E): C 174.291 174.291 175.053 -0.762 RESID 409 (E): CA 54.180 54.180 54.624 -0.444 RESID 409 (E): CB 34.429 34.429 34.025 0.404 RESID 409 (E): H 8.813 8.813 8.979 -0.166 RESID 410 (A): N 124.017 124.017 121.841 2.176 RESID 410 (A): HA 4.331 4.331 4.890 -0.559 RESID 410 (A): C 178.181 178.181 176.273 1.908 RESID 410 (A): CA 52.241 52.241 51.092 1.149 RESID 410 (A): CB 19.102 19.102 20.899 -1.797 RESID 410 (A): H 8.562 8.562 8.459 0.103 RESID 411 (A): N 124.837 124.837 127.336 -2.499 RESID 411 (A): HA 3.929 3.929 4.360 -0.431 RESID 411 (A): C 178.042 178.042 176.564 1.478 RESID 411 (A): CA 54.247 54.247 51.582 2.665 RESID 411 (A): CB 18.730 18.730 19.070 -0.340 RESID 411 (A): H 8.475 8.475 8.236 0.239 RESID 412 (L): N 119.893 119.893 121.756 -1.863 RESID 412 (L): HA 4.708 4.708 4.596 0.112 RESID 412 (L): C 174.281 174.281 175.073 -0.792 RESID 412 (L): CA 52.130 52.130 51.522 0.608 RESID 412 (L): CB 42.645 42.645 40.953 1.692 RESID 412 (L): H 8.075 8.075 8.164 -0.088 RESID 413 (P): HA 4.453 4.453 4.856 -0.403 RESID 413 (P): C 177.094 177.094 177.151 -0.057 RESID 413 (P): CA 63.001 63.001 62.011 0.990 RESID 413 (P): CB 32.179 32.179 32.090 0.089 RESID 414 (T): N 114.256 114.256 116.830 -2.574 RESID 414 (T): HA 4.294 4.294 4.254 0.040 RESID 414 (T): C 174.480 174.480 174.900 -0.420 RESID 414 (T): CA 61.757 61.757 63.203 -1.446 RESID 414 (T): CB 69.712 69.712 68.769 0.943 RESID 414 (T): H 8.177 8.177 7.883 0.294 RESID 415 (S): N 117.918 117.918 121.765 -3.847 RESID 415 (S): HA 4.424 4.424 4.216 0.208 RESID 415 (S): C 173.689 173.689 174.414 -0.725 RESID 415 (S): CA 58.072 58.072 58.771 -0.699 RESID 415 (S): CB 63.852 63.852 63.301 0.551 RESID 415 (S): H 8.193 8.193 8.524 -0.331 RESID 416 (H): N 121.537 121.537 127.354 -5.817 RESID 416 (H): HA 4.942 4.942 4.710 0.232 RESID 416 (H): C 172.547 172.547 173.512 -0.965 RESID 416 (H): CA 53.702 53.702 54.343 -0.641 RESID 416 (H): CB 29.462 29.462 29.938 -0.476 RESID 416 (H): H 8.373 8.373 8.232 0.141 RESID 417 (P): HA 4.421 4.421 4.544 -0.123 RESID 417 (P): C 176.060 176.060 176.722 -0.662 RESID 417 (P): CA 63.448 63.448 62.872 0.576 RESID 417 (P): CB 32.159 32.159 32.388 -0.229 RESID 902 (G): N 108.524 108.524 111.020 -2.496 RESID 902 (G): CA 45.359 45.359 46.344 -0.985 RESID 902 (G): H 8.196 8.196 8.373 -0.177 RESID 903 (S): N 115.821 115.821 119.933 -4.112 RESID 903 (S): HA 4.403 4.403 4.546 -0.143 RESID 903 (S): CA 58.602 58.602 57.647 0.956 RESID 903 (S): CB 63.762 63.762 65.184 -1.422 RESID 903 (S): H 8.354 8.354 8.237 0.117 RESID 904 (G): N 110.847 110.847 110.519 0.328 RESID 904 (G): C 174.889 174.889 174.763 0.126 RESID 904 (G): CA 45.594 45.594 45.084 0.510 RESID 904 (G): H 8.558 8.558 8.051 0.507 RESID 905 (G): N 108.922 108.922 108.160 0.762 RESID 905 (G): C 174.452 174.452 173.621 0.831 RESID 905 (G): CA 45.549 45.549 45.377 0.172 RESID 905 (G): H 8.307 8.307 8.091 0.216 RESID 906 (S): N 115.224 115.224 115.816 -0.592 RESID 906 (S): HA 4.552 4.552 4.838 -0.286 RESID 906 (S): C 175.108 175.108 173.395 1.713 RESID 906 (S): CA 58.647 58.647 56.751 1.896 RESID 906 (S): CB 64.091 64.091 64.883 -0.792 RESID 906 (S): H 8.362 8.362 7.795 0.567 RESID 907 (G): N 110.875 110.875 108.260 2.615 RESID 907 (G): C 173.335 173.335 173.501 -0.166 RESID 907 (G): CA 45.010 45.010 45.077 -0.067 RESID 907 (G): H 8.437 8.437 8.322 0.115 N HA C CA CB H RESID 79 (R): -1.419 -0.336 0.585 -0.037 -1.436 -0.347 RESID 80 (L): 4.374 -0.372 -0.103 0.243 0.864 0.521 RESID 81 (F): -2.787 0.273 -0.846 -2.438 0.831 -0.362 RESID 82 (G): 4.350 ----- -0.638 1.228 ----- 0.282 RESID 83 (N): -5.524 0.155 -0.379 -1.112 0.725 -0.347 RESID 84 (S): 2.940 ----- ----- -0.437 -0.140 0.125 RESID 85 (G): 1.750 ----- 1.111 -0.478 ----- 0.866 RESID 86 (A): 2.406 -0.392 0.027 -0.609 -1.225 -0.370 RESID 87 (C): 3.355 -0.647 1.792 0.837 3.078 -0.272 RESID 88 (S): 3.983 -0.182 -0.777 1.894 1.061 0.834 RESID 89 (A): 0.709 0.283 -0.018 0.539 1.321 0.987 RESID 90 (C): -2.408 0.508 1.590 -0.904 3.426 0.076 RESID 91 (G): 6.585 ----- 0.188 0.754 ----- -0.343 RESID 92 (Q): 1.440 -0.074 0.150 0.753 -1.717 0.392 RESID 93 (S): -2.615 ----- -0.918 -0.310 -0.155 -0.150 RESID 94 (I): 3.030 -0.308 ----- -0.220 0.398 0.115 RESID 95 (P): ----- -0.128 -1.065 0.794 0.481 ----- RESID 96 (A): -0.841 -0.150 0.002 0.550 0.718 -0.157 RESID 97 (S): -5.176 -0.137 0.009 -0.144 0.084 -0.535 RESID 98 (E): 2.591 -0.322 0.653 1.062 -1.539 0.203 RESID 99 (L): 2.126 -0.612 -0.183 1.102 -1.460 -0.084 RESID 100 (V): -2.942 0.008 1.079 -0.272 0.760 -0.175 RESID 101 (M): -1.024 0.121 0.378 -1.611 -0.324 -0.381 RESID 102 (R): -2.734 0.542 -1.327 -1.103 1.655 -0.796 RESID 103 (A): -7.323 0.147 0.076 1.205 3.673 -0.863 RESID 104 (Q): 3.475 -0.141 -0.565 -0.324 -0.909 1.078 RESID 105 (G): 1.119 ----- -0.474 0.546 ----- 0.193 RESID 106 (N): -0.322 -0.387 0.271 -1.068 0.860 0.154 RESID 107 (V): 3.574 -0.182 -1.397 0.256 1.249 0.024 RESID 108 (Y): -1.312 1.067 1.718 -0.158 0.794 0.074 RESID 109 (H): 2.723 -0.204 1.861 3.465 0.117 0.115 RESID 110 (L): 4.227 -0.281 3.943 2.926 -1.682 0.061 RESID 111 (K): -4.389 -0.150 -1.605 -0.740 0.223 0.359 RESID 112 (C): 1.823 -0.263 -1.819 1.278 5.558 -1.005 RESID 113 (F): 1.247 -0.162 -1.039 -0.439 -0.220 -0.414 RESID 114 (T): -0.877 -0.411 -1.064 -1.517 0.300 -0.924 RESID 115 (C): 3.802 -1.027 1.010 2.176 2.821 -0.292 RESID 116 (S): 9.643 -0.603 -0.315 1.921 1.085 0.555 RESID 117 (T): 4.843 -0.109 -0.395 1.670 0.468 0.625 RESID 118 (C): 2.940 -0.512 1.856 1.712 0.242 0.472 RESID 119 (R): -4.309 -0.051 0.198 1.094 -0.847 -0.595 RESID 120 (N): 0.404 0.054 1.044 0.596 -1.016 0.102 RESID 121 (R): -3.641 -0.231 -0.642 0.631 0.536 -0.031 RESID 122 (L): -0.736 0.337 -1.135 -1.577 -0.943 0.109 RESID 123 (V): -1.224 -0.017 -1.037 0.535 -1.476 0.001 RESID 124 (P): ----- -0.613 0.117 1.111 1.239 ----- RESID 125 (G): -1.301 ----- 0.787 0.088 ----- -0.116 RESID 126 (D): 2.638 -0.198 1.750 1.685 -2.004 0.245 RESID 127 (R): 3.575 0.368 -0.217 -2.181 0.436 0.177 RESID 128 (F): -1.775 0.203 -1.431 -1.350 0.966 -0.004 RESID 129 (H): -3.878 0.108 0.745 0.156 1.589 0.404 RESID 130 (Y): -2.368 0.509 0.683 -0.551 1.080 0.787 RESID 131 (I): -1.109 0.065 0.340 -0.523 1.272 -0.006 RESID 132 (N): -0.344 0.008 0.318 0.500 -0.551 0.201 RESID 133 (G): -0.022 ----- 0.732 0.279 ----- -0.463 RESID 134 (S): 2.937 0.295 -1.767 0.391 -0.130 0.858 RESID 135 (L): -3.003 -0.195 2.439 -0.840 1.430 -0.376 RESID 136 (F): -0.986 1.042 1.130 0.445 1.325 0.481 RESID 137 (C): 3.490 -0.132 0.181 1.239 -1.075 0.414 RESID 138 (E): -2.815 0.006 1.320 0.777 0.150 -0.314 RESID 139 (H): 0.084 0.008 -0.843 0.297 -1.660 0.640 RESID 140 (D): 1.977 0.434 -1.370 0.879 1.301 0.338 RESID 141 (R): 0.070 -0.161 -0.596 -1.137 -0.698 -0.171 RESID 142 (P): ----- -0.239 -0.455 0.686 0.418 ----- RESID 143 (T): -4.667 0.096 -0.579 -3.062 0.854 0.137 RESID 144 (A): 3.379 0.036 -0.446 -0.934 0.577 0.227 RESID 145 (L): 1.937 -0.042 0.723 -0.270 -0.189 0.169 RESID 146 (I): 6.734 -0.229 0.965 2.178 -1.320 0.630 RESID 405 (A): 3.397 0.439 ----- 0.215 -1.853 0.807 RESID 406 (P): ----- 0.085 -1.916 -0.750 0.705 ----- RESID 407 (F): -3.665 -0.153 0.707 2.017 -1.460 -0.391 RESID 408 (P): ----- 0.257 0.343 -0.276 1.772 ----- RESID 409 (E): -5.180 0.103 -0.762 -0.444 0.404 -0.166 RESID 410 (A): 2.176 -0.559 1.908 1.149 -1.797 0.103 RESID 411 (A): -2.499 -0.431 1.478 2.665 -0.340 0.239 RESID 412 (L): -1.863 0.112 -0.792 0.608 1.692 -0.088 RESID 413 (P): ----- -0.403 -0.057 0.990 0.089 ----- RESID 414 (T): -2.574 0.040 -0.420 -1.446 0.943 0.294 RESID 415 (S): -3.847 0.208 -0.725 -0.699 0.551 -0.331 RESID 416 (H): -5.817 0.232 -0.965 -0.641 -0.476 0.141 RESID 417 (P): ----- -0.123 -0.662 0.576 -0.229 ----- RESID 902 (G): -2.496 ----- ----- -0.985 ----- -0.177 RESID 903 (S): -4.112 -0.143 ----- 0.956 -1.422 0.117 RESID 904 (G): 0.328 ----- 0.126 0.510 ----- 0.507 RESID 905 (G): 0.762 ----- 0.831 0.172 ----- 0.216 RESID 906 (S): -0.592 -0.286 1.713 1.896 -0.792 0.567 RESID 907 (G): 2.615 ----- -0.166 -0.067 ----- 0.115 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 81 Average Difference: -0.153 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 94 Average Difference: 0.031 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 83 Average Difference: -0.091 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 88 Average Difference: -0.228 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 78 Average Difference: -0.270 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 81 Average Difference: -0.075 +/- 0.438 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 124.171 0.244 RESID 78 (I): HA 4.042 4.042 3.964 0.078 RESID 78 (I): C 175.260 175.260 174.396 0.864 RESID 78 (I): CA 60.727 60.727 61.182 -0.455 RESID 78 (I): CB 38.922 38.922 38.421 0.501 RESID 78 (I): H 8.025 8.025 8.011 0.014 RESID 79 (R): N 125.999 125.999 124.345 1.654 RESID 79 (R): HA 4.215 4.215 4.342 -0.127 RESID 79 (R): C 175.494 175.494 175.931 -0.437 RESID 79 (R): CA 55.856 55.856 56.772 -0.916 RESID 79 (R): CB 30.774 30.774 32.733 -1.960 RESID 79 (R): H 8.249 8.249 8.475 -0.226 RESID 80 (L): N 124.427 124.427 118.650 5.777 RESID 80 (L): HA 4.292 4.292 4.625 -0.333 RESID 80 (L): C 176.785 176.785 175.911 0.874 RESID 80 (L): CA 54.820 54.820 54.379 0.441 RESID 80 (L): CB 42.520 42.520 41.764 0.756 RESID 80 (L): H 8.190 8.190 8.042 0.148 RESID 81 (F): N 120.462 120.462 118.718 1.744 RESID 81 (F): HA 4.624 4.624 3.987 0.637 RESID 81 (F): C 176.212 176.212 175.024 1.188 RESID 81 (F): CA 57.570 57.570 58.264 -0.694 RESID 81 (F): CB 39.802 39.802 38.092 1.710 RESID 81 (F): H 8.244 8.244 8.131 0.113 RESID 82 (G): N 110.003 110.003 112.036 -2.033 RESID 82 (G): C 173.730 173.730 172.535 1.195 RESID 82 (G): CA 45.415 45.415 45.000 0.415 RESID 82 (G): H 8.351 8.351 7.912 0.439 RESID 83 (N): N 118.840 118.840 120.289 -1.449 RESID 83 (N): HA 4.794 4.794 4.825 -0.031 RESID 83 (N): C 175.312 175.312 174.339 0.973 RESID 83 (N): CA 52.996 52.996 53.396 -0.400 RESID 83 (N): CB 39.137 39.137 39.157 -0.020 RESID 83 (N): H 8.325 8.325 8.317 0.008 RESID 84 (S): N 116.555 116.555 116.899 -0.344 RESID 84 (S): CA 58.823 58.823 59.042 -0.219 RESID 84 (S): CB 63.887 63.887 64.725 -0.838 RESID 84 (S): H 8.463 8.463 8.627 -0.164 RESID 85 (G): N 109.826 109.826 109.392 0.434 RESID 85 (G): C 172.709 172.709 172.051 0.658 RESID 85 (G): CA 45.153 45.153 44.963 0.190 RESID 85 (G): H 8.341 8.341 8.238 0.103 RESID 86 (A): N 122.100 122.100 123.436 -1.336 RESID 86 (A): HA 4.447 4.447 5.231 -0.784 RESID 86 (A): C 175.383 175.383 175.969 -0.586 RESID 86 (A): CA 50.523 50.523 50.214 0.309 RESID 86 (A): CB 20.712 20.712 21.858 -1.146 RESID 86 (A): H 7.703 7.703 8.049 -0.346 RESID 87 (C): N 121.922 121.922 119.409 2.513 RESID 87 (C): HA 4.197 4.197 4.929 -0.732 RESID 87 (C): C 178.454 178.454 176.223 2.231 RESID 87 (C): CA 58.515 58.515 57.166 1.349 RESID 87 (C): CB 31.600 31.600 29.282 2.318 RESID 87 (C): H 7.968 7.968 8.524 -0.556 RESID 88 (S): N 126.804 126.804 121.731 5.073 RESID 88 (S): HA 4.174 4.174 4.436 -0.262 RESID 88 (S): C 173.647 173.647 174.707 -1.060 RESID 88 (S): CA 62.158 62.158 59.967 2.191 RESID 88 (S): CB 63.401 63.401 62.558 0.843 RESID 88 (S): H 9.202 9.202 8.325 0.877 RESID 89 (A): N 123.763 123.763 122.625 1.138 RESID 89 (A): HA 4.836 4.836 4.642 0.194 RESID 89 (A): C 178.007 178.007 178.378 -0.371 RESID 89 (A): CA 53.933 53.933 53.377 0.556 RESID 89 (A): CB 21.245 21.245 19.831 1.414 RESID 89 (A): H 8.964 8.964 7.943 1.021 RESID 90 (C): N 115.099 115.099 116.850 -1.751 RESID 90 (C): HA 5.032 5.032 4.613 0.419 RESID 90 (C): C 177.164 177.164 176.318 0.846 RESID 90 (C): CA 58.754 58.754 60.505 -1.751 RESID 90 (C): CB 31.688 31.688 27.804 3.884 RESID 90 (C): H 8.078 8.078 8.387 -0.309 RESID 91 (G): N 112.869 112.869 107.033 5.836 RESID 91 (G): C 173.725 173.725 174.000 -0.275 RESID 91 (G): CA 46.303 46.303 45.454 0.849 RESID 91 (G): H 7.996 7.996 8.198 -0.202 RESID 92 (Q): N 119.848 119.848 119.206 0.642 RESID 92 (Q): HA 4.575 4.575 4.754 -0.179 RESID 92 (Q): C 176.015 176.015 176.008 0.007 RESID 92 (Q): CA 54.954 54.954 54.021 0.933 RESID 92 (Q): CB 30.026 30.026 30.685 -0.659 RESID 92 (Q): H 8.341 8.341 8.043 0.298 RESID 93 (S): N 116.734 116.734 115.145 1.589 RESID 93 (S): C 173.776 173.776 174.687 -0.911 RESID 93 (S): CA 59.491 59.491 57.888 1.603 RESID 93 (S): CB 63.707 63.707 64.322 -0.615 RESID 93 (S): H 8.656 8.656 8.754 -0.098 RESID 94 (I): N 126.045 126.045 121.719 4.326 RESID 94 (I): HA 4.342 4.342 4.670 -0.328 RESID 94 (I): CA 58.525 58.525 58.657 -0.132 RESID 94 (I): CB 39.907 39.907 39.392 0.515 RESID 94 (I): H 8.281 8.281 7.932 0.349 RESID 95 (P): HA 4.473 4.473 4.635 -0.162 RESID 95 (P): C 176.605 176.605 177.693 -1.088 RESID 95 (P): CA 62.852 62.852 61.888 0.964 RESID 95 (P): CB 32.791 32.791 32.193 0.598 RESID 96 (A): N 122.591 122.591 123.806 -1.215 RESID 96 (A): HA 4.000 4.000 4.099 -0.099 RESID 96 (A): C 177.763 177.763 177.634 0.129 RESID 96 (A): CA 54.605 54.605 54.094 0.511 RESID 96 (A): CB 19.106 19.106 18.637 0.469 RESID 96 (A): H 8.400 8.400 8.719 -0.319 RESID 97 (S): N 107.288 107.288 111.008 -3.720 RESID 97 (S): HA 4.270 4.270 4.507 -0.237 RESID 97 (S): C 174.625 174.625 174.139 0.486 RESID 97 (S): CA 58.532 58.532 57.911 0.621 RESID 97 (S): CB 63.538 63.538 63.326 0.212 RESID 97 (S): H 7.796 7.796 8.019 -0.223 RESID 98 (E): N 124.231 124.231 121.771 2.460 RESID 98 (E): HA 4.257 4.257 4.581 -0.324 RESID 98 (E): C 175.476 175.476 174.342 1.134 RESID 98 (E): CA 56.521 56.521 55.494 1.027 RESID 98 (E): CB 31.081 31.081 32.996 -1.915 RESID 98 (E): H 7.649 7.649 7.574 0.075 RESID 99 (L): N 122.696 122.696 121.878 0.818 RESID 99 (L): HA 4.505 4.505 4.730 -0.225 RESID 99 (L): C 176.253 176.253 175.866 0.387 RESID 99 (L): CA 54.635 54.635 54.120 0.515 RESID 99 (L): CB 42.967 42.967 43.207 -0.240 RESID 99 (L): H 8.250 8.250 8.433 -0.183 RESID 100 (V): N 112.933 112.933 115.879 -2.946 RESID 100 (V): HA 4.903 4.903 4.506 0.397 RESID 100 (V): C 175.544 175.544 173.960 1.584 RESID 100 (V): CA 58.747 58.747 59.121 -0.374 RESID 100 (V): CB 35.898 35.898 34.660 1.238 RESID 100 (V): H 8.934 8.934 8.906 0.028 RESID 101 (M): N 116.964 116.964 119.109 -2.145 RESID 101 (M): HA 4.676 4.676 4.691 -0.015 RESID 101 (M): C 175.197 175.197 175.122 0.075 RESID 101 (M): CA 52.397 52.397 54.152 -1.755 RESID 101 (M): CB 34.490 34.490 34.555 -0.065 RESID 101 (M): H 8.299 8.299 8.564 -0.265 RESID 102 (R): N 122.278 122.278 122.430 -0.152 RESID 102 (R): HA 5.154 5.154 5.187 -0.033 RESID 102 (R): C 175.008 175.008 175.141 -0.133 RESID 102 (R): CA 54.850 54.850 54.437 0.413 RESID 102 (R): CB 32.335 32.335 32.303 0.032 RESID 102 (R): H 8.112 8.112 8.636 -0.523 RESID 103 (A): N 123.373 123.373 126.984 -3.611 RESID 103 (A): HA 4.599 4.599 4.604 -0.005 RESID 103 (A): C 176.137 176.137 176.664 -0.527 RESID 103 (A): CA 52.049 52.049 51.986 0.063 RESID 103 (A): CB 21.835 21.835 21.113 0.722 RESID 103 (A): H 8.129 8.129 8.932 -0.803 RESID 104 (Q): N 120.352 120.352 121.308 -0.956 RESID 104 (Q): HA 3.802 3.802 4.017 -0.215 RESID 104 (Q): C 175.032 175.032 176.217 -1.185 RESID 104 (Q): CA 56.385 56.385 56.837 -0.452 RESID 104 (Q): CB 25.801 25.801 27.769 -1.968 RESID 104 (Q): H 9.312 9.312 9.041 0.271 RESID 105 (G): N 105.580 105.580 101.477 4.103 RESID 105 (G): C 173.414 173.414 174.293 -0.879 RESID 105 (G): CA 45.475 45.475 44.697 0.778 RESID 105 (G): H 8.493 8.493 8.050 0.443 RESID 106 (N): N 120.347 120.347 121.106 -0.759 RESID 106 (N): HA 4.820 4.820 4.736 0.084 RESID 106 (N): C 174.060 174.060 173.652 0.408 RESID 106 (N): CA 51.777 51.777 53.224 -1.447 RESID 106 (N): CB 41.604 41.604 40.154 1.450 RESID 106 (N): H 8.085 8.085 7.744 0.341 RESID 107 (V): N 118.992 118.992 116.374 2.618 RESID 107 (V): HA 4.774 4.774 4.891 -0.117 RESID 107 (V): C 173.066 173.066 174.217 -1.151 RESID 107 (V): CA 60.576 60.576 60.971 -0.395 RESID 107 (V): CB 34.475 34.475 33.459 1.016 RESID 107 (V): H 8.207 8.207 7.909 0.298 RESID 108 (Y): N 121.397 121.397 121.162 0.235 RESID 108 (Y): HA 5.930 5.930 4.860 1.070 RESID 108 (Y): C 177.709 177.709 175.646 2.063 RESID 108 (Y): CA 56.002 56.002 56.257 -0.255 RESID 108 (Y): CB 42.938 42.938 42.737 0.201 RESID 108 (Y): H 8.681 8.681 8.928 -0.247 RESID 109 (H): N 120.399 120.399 118.603 1.796 RESID 109 (H): HA 4.757 4.757 4.745 0.012 RESID 109 (H): C 178.297 178.297 176.474 1.823 RESID 109 (H): CA 59.269 59.269 55.455 3.814 RESID 109 (H): CB 31.439 31.439 31.190 0.249 RESID 109 (H): H 8.681 8.681 8.708 -0.027 RESID 110 (L): N 124.629 124.629 119.660 4.969 RESID 110 (L): HA 3.882 3.882 4.168 -0.286 RESID 110 (L): C 180.956 180.956 177.910 3.046 RESID 110 (L): CA 60.072 60.072 56.953 3.119 RESID 110 (L): CB 40.482 40.482 42.093 -1.611 RESID 110 (L): H 8.924 8.924 8.793 0.131 RESID 111 (K): N 112.542 112.542 116.951 -4.409 RESID 111 (K): HA 3.996 3.996 4.151 -0.155 RESID 111 (K): C 176.711 176.711 178.061 -1.350 RESID 111 (K): CA 57.937 57.937 58.863 -0.926 RESID 111 (K): CB 31.709 31.709 31.918 -0.209 RESID 111 (K): H 8.586 8.586 8.111 0.475 RESID 112 (C): N 117.897 117.897 115.579 2.318 RESID 112 (C): HA 4.392 4.392 4.587 -0.195 RESID 112 (C): C 173.923 173.923 175.963 -2.040 RESID 112 (C): CA 60.255 60.255 58.834 1.421 RESID 112 (C): CB 31.434 31.434 25.889 5.545 RESID 112 (C): H 7.439 7.439 8.456 -1.017 RESID 113 (F): N 126.150 126.150 124.553 1.597 RESID 113 (F): HA 4.081 4.081 4.361 -0.280 RESID 113 (F): C 172.777 172.777 173.875 -1.098 RESID 113 (F): CA 57.131 57.131 55.969 1.162 RESID 113 (F): CB 36.809 36.809 37.216 -0.407 RESID 113 (F): H 7.467 7.467 8.112 -0.645 RESID 114 (T): N 112.302 112.302 114.140 -1.838 RESID 114 (T): HA 4.577 4.577 4.724 -0.147 RESID 114 (T): C 172.592 172.592 173.292 -0.700 RESID 114 (T): CA 57.922 57.922 59.615 -1.693 RESID 114 (T): CB 72.187 72.187 71.413 0.774 RESID 114 (T): H 6.895 6.895 7.767 -0.872 RESID 115 (C): N 121.388 121.388 123.302 -1.914 RESID 115 (C): HA 3.790 3.790 4.637 -0.847 RESID 115 (C): C 177.309 177.309 176.232 1.077 RESID 115 (C): CA 59.284 59.284 58.606 0.678 RESID 115 (C): CB 31.621 31.621 27.884 3.737 RESID 115 (C): H 7.981 7.981 8.616 -0.635 RESID 116 (S): N 127.333 127.333 125.507 1.826 RESID 116 (S): HA 4.066 4.066 4.515 -0.449 RESID 116 (S): C 174.522 174.522 174.828 -0.306 RESID 116 (S): CA 61.507 61.507 60.198 1.309 RESID 116 (S): CB 63.619 63.619 62.499 1.120 RESID 116 (S): H 9.064 9.064 8.769 0.295 RESID 117 (T): N 121.020 121.020 115.183 5.837 RESID 117 (T): HA 4.384 4.384 4.533 -0.149 RESID 117 (T): C 174.713 174.713 175.431 -0.718 RESID 117 (T): CA 65.378 65.378 63.934 1.444 RESID 117 (T): CB 69.656 69.656 70.032 -0.377 RESID 117 (T): H 8.939 8.939 8.032 0.907 RESID 118 (C): N 120.215 120.215 117.145 3.070 RESID 118 (C): HA 4.348 4.348 4.943 -0.595 RESID 118 (C): C 176.041 176.041 175.245 0.796 RESID 118 (C): CA 59.487 59.487 57.627 1.860 RESID 118 (C): CB 29.824 29.824 29.530 0.294 RESID 118 (C): H 8.180 8.180 7.835 0.345 RESID 119 (R): N 114.664 114.664 120.539 -5.875 RESID 119 (R): HA 4.111 4.111 4.213 -0.102 RESID 119 (R): C 174.910 174.910 174.930 -0.020 RESID 119 (R): CA 57.573 57.573 56.575 0.999 RESID 119 (R): CB 26.358 26.358 27.744 -1.386 RESID 119 (R): H 7.545 7.545 8.171 -0.626 RESID 120 (N): N 118.962 118.962 118.716 0.246 RESID 120 (N): HA 4.752 4.752 4.587 0.165 RESID 120 (N): C 175.950 175.950 174.794 1.156 RESID 120 (N): CA 53.504 53.504 53.951 -0.447 RESID 120 (N): CB 39.298 39.298 39.319 -0.021 RESID 120 (N): H 8.232 8.232 7.728 0.504 RESID 121 (R): N 122.104 122.104 125.206 -3.102 RESID 121 (R): HA 3.985 3.985 4.259 -0.274 RESID 121 (R): C 175.638 175.638 176.183 -0.545 RESID 121 (R): CA 57.184 57.184 56.075 1.109 RESID 121 (R): CB 30.567 30.567 30.299 0.268 RESID 121 (R): H 8.603 8.603 8.526 0.077 RESID 122 (L): N 127.225 127.225 128.736 -1.511 RESID 122 (L): HA 4.529 4.529 4.155 0.374 RESID 122 (L): C 175.345 175.345 176.020 -0.675 RESID 122 (L): CA 53.827 53.827 55.596 -1.769 RESID 122 (L): CB 41.572 41.572 42.115 -0.543 RESID 122 (L): H 8.094 8.094 7.707 0.387 RESID 123 (V): N 121.030 121.030 118.291 2.739 RESID 123 (V): HA 4.475 4.475 4.566 -0.091 RESID 123 (V): C 173.190 173.190 174.208 -1.018 RESID 123 (V): CA 59.031 59.031 57.744 1.287 RESID 123 (V): CB 31.454 31.454 33.029 -1.575 RESID 123 (V): H 8.416 8.416 8.250 0.166 RESID 124 (P): HA 3.640 3.640 3.629 0.011 RESID 124 (P): C 177.425 177.425 177.120 0.305 RESID 124 (P): CA 64.032 64.032 63.114 0.917 RESID 124 (P): CB 31.235 31.235 29.602 1.633 RESID 125 (G): N 113.120 113.120 114.093 -0.973 RESID 125 (G): C 174.384 174.384 173.773 0.611 RESID 125 (G): CA 45.103 45.103 45.019 0.084 RESID 125 (G): H 8.574 8.574 8.287 0.287 RESID 126 (D): N 122.488 122.488 120.874 1.614 RESID 126 (D): HA 4.723 4.723 5.047 -0.324 RESID 126 (D): C 176.558 176.558 174.594 1.964 RESID 126 (D): CA 54.324 54.324 52.633 1.691 RESID 126 (D): CB 41.602 41.602 43.867 -2.265 RESID 126 (D): H 8.476 8.476 8.243 0.233 RESID 127 (R): N 122.074 122.074 117.878 4.196 RESID 127 (R): HA 5.047 5.047 5.021 0.026 RESID 127 (R): C 175.671 175.671 175.939 -0.268 RESID 127 (R): CA 55.559 55.559 55.939 -0.380 RESID 127 (R): CB 30.862 30.862 31.369 -0.506 RESID 127 (R): H 8.697 8.697 8.431 0.266 RESID 128 (F): N 120.179 120.179 118.499 1.680 RESID 128 (F): HA 5.194 5.194 4.882 0.312 RESID 128 (F): C 171.304 171.304 173.422 -2.118 RESID 128 (F): CA 55.427 55.427 56.197 -0.770 RESID 128 (F): CB 43.513 43.513 42.198 1.315 RESID 128 (F): H 8.869 8.869 8.801 0.068 RESID 129 (H): N 118.586 118.586 121.515 -2.929 RESID 129 (H): HA 4.681 4.681 4.667 0.014 RESID 129 (H): C 173.764 173.764 173.674 0.090 RESID 129 (H): CA 54.810 54.810 54.922 -0.112 RESID 129 (H): CB 34.983 34.983 32.122 2.861 RESID 129 (H): H 9.292 9.292 9.129 0.163 RESID 130 (Y): N 125.995 125.995 128.517 -2.522 RESID 130 (Y): HA 5.719 5.719 5.334 0.385 RESID 130 (Y): C 174.625 174.625 174.464 0.161 RESID 130 (Y): CA 56.182 56.182 56.965 -0.783 RESID 130 (Y): CB 40.279 40.279 38.411 1.868 RESID 130 (Y): H 8.865 8.865 8.732 0.133 RESID 131 (I): N 126.610 126.610 127.759 -1.149 RESID 131 (I): HA 4.323 4.323 4.388 -0.065 RESID 131 (I): C 175.516 175.516 175.827 -0.311 RESID 131 (I): CA 59.727 59.727 58.635 1.092 RESID 131 (I): CB 41.170 41.170 37.693 3.477 RESID 131 (I): H 8.889 8.889 8.781 0.108 RESID 132 (N): N 126.614 126.614 128.110 -1.496 RESID 132 (N): HA 4.361 4.361 4.350 0.011 RESID 132 (N): C 175.421 175.421 174.800 0.621 RESID 132 (N): CA 53.933 53.933 54.146 -0.213 RESID 132 (N): CB 37.340 37.340 37.939 -0.599 RESID 132 (N): H 9.375 9.375 9.249 0.126 RESID 133 (G): N 102.667 102.667 101.788 0.879 RESID 133 (G): C 173.969 173.969 172.939 1.030 RESID 133 (G): CA 45.395 45.395 44.930 0.465 RESID 133 (G): H 7.417 7.417 8.234 -0.817 RESID 134 (S): N 117.123 117.123 113.823 3.300 RESID 134 (S): HA 4.743 4.743 4.418 0.325 RESID 134 (S): C 170.825 170.825 172.726 -1.901 RESID 134 (S): CA 57.754 57.754 56.831 0.923 RESID 134 (S): CB 66.060 66.060 66.129 -0.069 RESID 134 (S): H 7.639 7.639 6.649 0.990 RESID 135 (L): N 122.242 122.242 123.480 -1.238 RESID 135 (L): HA 5.214 5.214 4.695 0.519 RESID 135 (L): C 177.735 177.735 175.161 2.574 RESID 135 (L): CA 53.429 53.429 54.566 -1.137 RESID 135 (L): CB 44.685 44.685 41.914 2.771 RESID 135 (L): H 8.236 8.236 8.644 -0.408 RESID 136 (F): N 118.689 118.689 120.725 -2.036 RESID 136 (F): HA 5.990 5.990 5.043 0.947 RESID 136 (F): C 175.971 175.971 175.501 0.470 RESID 136 (F): CA 56.904 56.904 56.446 0.458 RESID 136 (F): CB 44.329 44.329 43.439 0.890 RESID 136 (F): H 9.221 9.221 8.940 0.281 RESID 137 (C): N 121.328 121.328 117.666 3.662 RESID 137 (C): HA 4.966 4.966 5.028 -0.062 RESID 137 (C): C 175.030 175.030 175.673 -0.643 RESID 137 (C): CA 57.553 57.553 56.416 1.137 RESID 137 (C): CB 30.225 30.225 31.469 -1.244 RESID 137 (C): H 9.716 9.716 8.913 0.803 RESID 138 (E): N 118.055 118.055 121.138 -3.083 RESID 138 (E): HA 4.143 4.143 4.310 -0.167 RESID 138 (E): C 178.535 178.535 177.433 1.102 RESID 138 (E): CA 59.569 59.569 59.181 0.388 RESID 138 (E): CB 29.895 29.895 29.715 0.180 RESID 138 (E): H 8.476 8.476 9.038 -0.562 RESID 139 (H): N 117.190 117.190 115.524 1.666 RESID 139 (H): HA 4.430 4.430 4.526 -0.096 RESID 139 (H): C 175.584 175.584 175.368 0.216 RESID 139 (H): CA 58.130 58.130 57.502 0.628 RESID 139 (H): CB 28.946 28.946 30.055 -1.109 RESID 139 (H): H 8.365 8.365 8.274 0.091 RESID 140 (D): N 118.373 118.373 118.188 0.185 RESID 140 (D): HA 4.956 4.956 4.779 0.177 RESID 140 (D): C 174.258 174.258 175.460 -1.202 RESID 140 (D): CA 54.319 54.319 55.140 -0.821 RESID 140 (D): CB 42.317 42.317 43.055 -0.738 RESID 140 (D): H 8.082 8.082 7.655 0.427 RESID 141 (R): N 121.880 121.880 119.005 2.875 RESID 141 (R): HA 3.616 3.616 3.866 -0.250 RESID 141 (R): C 173.939 173.939 173.027 0.912 RESID 141 (R): CA 54.722 54.722 55.499 -0.777 RESID 141 (R): CB 29.423 29.423 29.364 0.059 RESID 141 (R): H 7.120 7.120 8.024 -0.904 RESID 142 (P): HA 4.250 4.250 4.185 0.065 RESID 142 (P): C 176.688 176.688 177.147 -0.459 RESID 142 (P): CA 62.699 62.699 62.912 -0.213 RESID 142 (P): CB 31.249 31.249 31.313 -0.064 RESID 143 (T): N 115.472 115.472 119.494 -4.022 RESID 143 (T): HA 3.924 3.924 4.018 -0.093 RESID 143 (T): C 174.890 174.890 175.861 -0.971 RESID 143 (T): CA 63.099 63.099 64.790 -1.692 RESID 143 (T): CB 69.197 69.197 68.574 0.623 RESID 143 (T): H 8.015 8.015 8.153 -0.138 RESID 144 (A): N 124.502 124.502 124.454 0.048 RESID 144 (A): HA 4.200 4.200 4.200 0.000 RESID 144 (A): C 177.656 177.656 177.683 -0.027 RESID 144 (A): CA 52.807 52.807 53.686 -0.879 RESID 144 (A): CB 19.005 19.005 18.941 0.064 RESID 144 (A): H 8.130 8.130 7.825 0.305 RESID 145 (L): N 119.506 119.506 119.350 0.156 RESID 145 (L): HA 4.276 4.276 4.483 -0.207 RESID 145 (L): C 177.574 177.574 175.964 1.610 RESID 145 (L): CA 55.067 55.067 54.446 0.621 RESID 145 (L): CB 42.231 42.231 43.265 -1.034 RESID 145 (L): H 7.897 7.897 7.435 0.462 RESID 146 (I): N 120.683 120.683 120.553 0.130 RESID 146 (I): HA 4.055 4.055 4.294 -0.239 RESID 146 (I): C 176.259 176.259 175.209 1.050 RESID 146 (I): CA 61.486 61.486 59.767 1.720 RESID 146 (I): CB 38.629 38.629 36.417 2.212 RESID 146 (I): H 7.842 7.842 8.307 -0.465 RESID 405 (A): N 133.214 133.214 127.810 5.404 RESID 405 (A): HA 4.471 4.471 4.544 -0.073 RESID 405 (A): CA 50.818 50.818 51.387 -0.569 RESID 405 (A): CB 17.047 17.047 19.045 -1.998 RESID 405 (A): H 9.651 9.651 8.614 1.037 RESID 406 (P): HA 4.587 4.587 4.431 0.156 RESID 406 (P): C 174.175 174.175 176.609 -2.434 RESID 406 (P): CA 61.942 61.942 63.393 -1.451 RESID 406 (P): CB 32.989 32.989 31.980 1.009 RESID 407 (F): N 113.077 113.077 114.946 -1.869 RESID 407 (F): HA 4.504 4.504 4.166 0.338 RESID 407 (F): C 174.954 174.954 172.868 2.086 RESID 407 (F): CA 57.263 57.263 58.276 -1.013 RESID 407 (F): CB 38.318 38.318 37.442 0.876 RESID 407 (F): H 7.899 7.899 7.412 0.487 RESID 408 (P): HA 4.753 4.753 4.730 0.023 RESID 408 (P): C 175.865 175.865 175.645 0.220 RESID 408 (P): CA 62.926 62.926 62.485 0.441 RESID 408 (P): CB 33.457 33.457 31.974 1.483 RESID 409 (E): N 119.349 119.349 123.593 -4.244 RESID 409 (E): HA 4.723 4.723 4.642 0.081 RESID 409 (E): C 174.291 174.291 174.944 -0.653 RESID 409 (E): CA 54.180 54.180 53.908 0.272 RESID 409 (E): CB 34.429 34.429 32.626 1.803 RESID 409 (E): H 8.813 8.813 9.086 -0.273 RESID 410 (A): N 124.017 124.017 122.236 1.781 RESID 410 (A): HA 4.331 4.331 4.605 -0.274 RESID 410 (A): C 178.181 178.181 177.188 0.993 RESID 410 (A): CA 52.241 52.241 51.926 0.315 RESID 410 (A): CB 19.102 19.102 19.470 -0.368 RESID 410 (A): H 8.562 8.562 8.341 0.221 RESID 411 (A): N 124.837 124.837 128.444 -3.607 RESID 411 (A): HA 3.929 3.929 4.433 -0.504 RESID 411 (A): C 178.042 178.042 177.074 0.968 RESID 411 (A): CA 54.247 54.247 51.410 2.837 RESID 411 (A): CB 18.730 18.730 19.764 -1.034 RESID 411 (A): H 8.475 8.475 8.222 0.253 RESID 412 (L): N 119.893 119.893 121.530 -1.637 RESID 412 (L): HA 4.708 4.708 4.515 0.193 RESID 412 (L): C 174.281 174.281 174.728 -0.447 RESID 412 (L): CA 52.130 52.130 53.238 -1.108 RESID 412 (L): CB 42.645 42.645 41.511 1.134 RESID 412 (L): H 8.075 8.075 8.098 -0.023 RESID 413 (P): HA 4.453 4.453 4.710 -0.257 RESID 413 (P): C 177.094 177.094 177.062 0.032 RESID 413 (P): CA 63.001 63.001 62.482 0.519 RESID 413 (P): CB 32.179 32.179 32.363 -0.184 RESID 414 (T): N 114.256 114.256 116.053 -1.797 RESID 414 (T): HA 4.294 4.294 4.199 0.095 RESID 414 (T): C 174.480 174.480 175.144 -0.664 RESID 414 (T): CA 61.757 61.757 62.925 -1.168 RESID 414 (T): CB 69.712 69.712 69.519 0.193 RESID 414 (T): H 8.177 8.177 7.984 0.193 RESID 415 (S): N 117.918 117.918 118.553 -0.635 RESID 415 (S): HA 4.424 4.424 4.480 -0.056 RESID 415 (S): C 173.689 173.689 174.839 -1.150 RESID 415 (S): CA 58.072 58.072 59.130 -1.058 RESID 415 (S): CB 63.852 63.852 63.793 0.059 RESID 415 (S): H 8.193 8.193 8.358 -0.165 RESID 416 (H): N 121.537 121.537 125.259 -3.722 RESID 416 (H): HA 4.942 4.942 4.760 0.182 RESID 416 (H): C 172.547 172.547 174.114 -1.567 RESID 416 (H): CA 53.702 53.702 53.830 -0.128 RESID 416 (H): CB 29.462 29.462 30.049 -0.587 RESID 416 (H): H 8.373 8.373 8.584 -0.211 RESID 417 (P): HA 4.421 4.421 4.506 -0.085 RESID 417 (P): C 176.060 176.060 176.072 -0.012 RESID 417 (P): CA 63.448 63.448 62.482 0.966 RESID 417 (P): CB 32.159 32.159 31.079 1.079 RESID 902 (G): N 108.524 108.524 109.285 -0.761 RESID 902 (G): CA 45.359 45.359 44.355 1.004 RESID 902 (G): H 8.196 8.196 7.661 0.535 RESID 903 (S): N 115.821 115.821 116.524 -0.703 RESID 903 (S): HA 4.403 4.403 4.406 -0.003 RESID 903 (S): CA 58.602 58.602 58.898 -0.296 RESID 903 (S): CB 63.762 63.762 63.191 0.571 RESID 903 (S): H 8.354 8.354 8.228 0.126 RESID 904 (G): N 110.847 110.847 110.178 0.669 RESID 904 (G): C 174.889 174.889 173.310 1.579 RESID 904 (G): CA 45.594 45.594 44.771 0.823 RESID 904 (G): H 8.558 8.558 8.049 0.509 RESID 905 (G): N 108.922 108.922 110.367 -1.445 RESID 905 (G): C 174.452 174.452 175.054 -0.602 RESID 905 (G): CA 45.549 45.549 44.778 0.771 RESID 905 (G): H 8.307 8.307 8.308 -0.001 RESID 906 (S): N 115.224 115.224 117.143 -1.919 RESID 906 (S): HA 4.552 4.552 4.332 0.220 RESID 906 (S): C 175.108 175.108 175.319 -0.211 RESID 906 (S): CA 58.647 58.647 59.071 -0.424 RESID 906 (S): CB 64.091 64.091 63.283 0.808 RESID 906 (S): H 8.362 8.362 8.236 0.126 RESID 907 (G): N 110.875 110.875 111.196 -0.321 RESID 907 (G): C 173.335 173.335 174.163 -0.828 RESID 907 (G): CA 45.010 45.010 44.699 0.311 RESID 907 (G): H 8.437 8.437 8.326 0.111 N HA C CA CB H RESID 79 (R): 1.654 -0.127 -0.437 -0.916 -1.960 -0.226 RESID 80 (L): 5.777 -0.333 0.874 0.441 0.756 0.148 RESID 81 (F): 1.744 0.637 1.188 -0.694 1.710 0.113 RESID 82 (G): -2.033 ----- 1.195 0.415 ----- 0.439 RESID 83 (N): -1.449 -0.031 0.973 -0.400 -0.020 0.008 RESID 84 (S): -0.344 ----- ----- -0.219 -0.838 -0.164 RESID 85 (G): 0.434 ----- 0.658 0.190 ----- 0.103 RESID 86 (A): -1.336 -0.784 -0.586 0.309 -1.146 -0.346 RESID 87 (C): 2.513 -0.732 2.231 1.349 2.318 -0.556 RESID 88 (S): 5.073 -0.262 -1.060 2.191 0.843 0.877 RESID 89 (A): 1.138 0.194 -0.371 0.556 1.414 1.021 RESID 90 (C): -1.751 0.419 0.846 -1.751 3.884 -0.309 RESID 91 (G): 5.836 ----- -0.275 0.849 ----- -0.202 RESID 92 (Q): 0.642 -0.179 0.007 0.933 -0.659 0.298 RESID 93 (S): 1.589 ----- -0.911 1.603 -0.615 -0.098 RESID 94 (I): 4.326 -0.328 ----- -0.132 0.515 0.349 RESID 95 (P): ----- -0.162 -1.088 0.964 0.598 ----- RESID 96 (A): -1.215 -0.099 0.129 0.511 0.469 -0.319 RESID 97 (S): -3.720 -0.237 0.486 0.621 0.212 -0.223 RESID 98 (E): 2.460 -0.324 1.134 1.027 -1.915 0.075 RESID 99 (L): 0.818 -0.225 0.387 0.515 -0.240 -0.183 RESID 100 (V): -2.946 0.397 1.584 -0.374 1.238 0.028 RESID 101 (M): -2.145 -0.015 0.075 -1.755 -0.065 -0.265 RESID 102 (R): -0.152 -0.033 -0.133 0.413 0.032 -0.523 RESID 103 (A): -3.611 -0.005 -0.527 0.063 0.722 -0.803 RESID 104 (Q): -0.956 -0.215 -1.185 -0.452 -1.968 0.271 RESID 105 (G): 4.103 ----- -0.879 0.778 ----- 0.443 RESID 106 (N): -0.759 0.084 0.408 -1.447 1.450 0.341 RESID 107 (V): 2.618 -0.117 -1.151 -0.395 1.016 0.298 RESID 108 (Y): 0.235 1.070 2.063 -0.255 0.201 -0.247 RESID 109 (H): 1.796 0.012 1.823 3.814 0.249 -0.027 RESID 110 (L): 4.969 -0.286 3.046 3.119 -1.611 0.131 RESID 111 (K): -4.409 -0.155 -1.350 -0.926 -0.209 0.475 RESID 112 (C): 2.318 -0.195 -2.040 1.421 5.545 -1.017 RESID 113 (F): 1.597 -0.280 -1.098 1.162 -0.407 -0.645 RESID 114 (T): -1.838 -0.147 -0.700 -1.693 0.774 -0.872 RESID 115 (C): -1.914 -0.847 1.077 0.678 3.737 -0.635 RESID 116 (S): 1.826 -0.449 -0.306 1.309 1.120 0.295 RESID 117 (T): 5.837 -0.149 -0.718 1.444 -0.377 0.907 RESID 118 (C): 3.070 -0.595 0.796 1.860 0.294 0.345 RESID 119 (R): -5.875 -0.102 -0.020 0.999 -1.386 -0.626 RESID 120 (N): 0.246 0.165 1.156 -0.447 -0.021 0.504 RESID 121 (R): -3.102 -0.274 -0.545 1.109 0.268 0.077 RESID 122 (L): -1.511 0.374 -0.675 -1.769 -0.543 0.387 RESID 123 (V): 2.739 -0.091 -1.018 1.287 -1.575 0.166 RESID 124 (P): ----- 0.011 0.305 0.917 1.633 ----- RESID 125 (G): -0.973 ----- 0.611 0.084 ----- 0.287 RESID 126 (D): 1.614 -0.324 1.964 1.691 -2.265 0.233 RESID 127 (R): 4.196 0.026 -0.268 -0.380 -0.506 0.266 RESID 128 (F): 1.680 0.312 -2.118 -0.770 1.315 0.068 RESID 129 (H): -2.929 0.014 0.090 -0.112 2.861 0.163 RESID 130 (Y): -2.522 0.385 0.161 -0.783 1.868 0.133 RESID 131 (I): -1.149 -0.065 -0.311 1.092 3.477 0.108 RESID 132 (N): -1.496 0.011 0.621 -0.213 -0.599 0.126 RESID 133 (G): 0.879 ----- 1.030 0.465 ----- -0.817 RESID 134 (S): 3.300 0.325 -1.901 0.923 -0.069 0.990 RESID 135 (L): -1.238 0.519 2.574 -1.137 2.771 -0.408 RESID 136 (F): -2.036 0.947 0.470 0.458 0.890 0.281 RESID 137 (C): 3.662 -0.062 -0.643 1.137 -1.244 0.803 RESID 138 (E): -3.083 -0.167 1.102 0.388 0.180 -0.562 RESID 139 (H): 1.666 -0.096 0.216 0.628 -1.109 0.091 RESID 140 (D): 0.185 0.177 -1.202 -0.821 -0.738 0.427 RESID 141 (R): 2.875 -0.250 0.912 -0.777 0.059 -0.904 RESID 142 (P): ----- 0.065 -0.459 -0.213 -0.064 ----- RESID 143 (T): -4.022 -0.093 -0.971 -1.692 0.623 -0.138 RESID 144 (A): 0.048 0.000 -0.027 -0.879 0.064 0.305 RESID 145 (L): 0.156 -0.207 1.610 0.621 -1.034 0.462 RESID 146 (I): 0.130 -0.239 1.050 1.720 2.212 -0.465 RESID 405 (A): 5.404 -0.073 ----- -0.569 -1.998 1.037 RESID 406 (P): ----- 0.156 -2.434 -1.451 1.009 ----- RESID 407 (F): -1.869 0.338 2.086 -1.013 0.876 0.487 RESID 408 (P): ----- 0.023 0.220 0.441 1.483 ----- RESID 409 (E): -4.244 0.081 -0.653 0.272 1.803 -0.273 RESID 410 (A): 1.781 -0.274 0.993 0.315 -0.368 0.221 RESID 411 (A): -3.607 -0.504 0.968 2.837 -1.034 0.253 RESID 412 (L): -1.637 0.193 -0.447 -1.108 1.134 -0.023 RESID 413 (P): ----- -0.257 0.032 0.519 -0.184 ----- RESID 414 (T): -1.797 0.095 -0.664 -1.168 0.193 0.193 RESID 415 (S): -0.635 -0.056 -1.150 -1.058 0.059 -0.165 RESID 416 (H): -3.722 0.182 -1.567 -0.128 -0.587 -0.211 RESID 417 (P): ----- -0.085 -0.012 0.966 1.079 ----- RESID 902 (G): -0.761 ----- ----- 1.004 ----- 0.535 RESID 903 (S): -0.703 -0.003 ----- -0.296 0.571 0.126 RESID 904 (G): 0.669 ----- 1.579 0.823 ----- 0.509 RESID 905 (G): -1.445 ----- -0.602 0.771 ----- -0.001 RESID 906 (S): -1.919 0.220 -0.211 -0.424 0.808 0.126 RESID 907 (G): -0.321 ----- -0.828 0.311 ----- 0.111 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 81 Average Difference: -0.132 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 94 Average Difference: 0.019 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 83 Average Difference: -0.097 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 88 Average Difference: -0.241 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 78 Average Difference: -0.378 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 81 Average Difference: -0.052 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 120.795 3.620 RESID 78 (I): HA 4.042 4.042 4.294 -0.252 RESID 78 (I): C 175.260 175.260 175.261 -0.001 RESID 78 (I): CA 60.727 60.727 61.378 -0.651 RESID 78 (I): CB 38.922 38.922 37.319 1.603 RESID 78 (I): H 8.025 8.025 7.402 0.623 RESID 79 (R): N 125.999 125.999 124.743 1.256 RESID 79 (R): HA 4.215 4.215 4.449 -0.234 RESID 79 (R): C 175.494 175.494 175.164 0.330 RESID 79 (R): CA 55.856 55.856 55.895 -0.039 RESID 79 (R): CB 30.774 30.774 31.234 -0.460 RESID 79 (R): H 8.249 8.249 8.511 -0.262 RESID 80 (L): N 124.427 124.427 117.794 6.633 RESID 80 (L): HA 4.292 4.292 4.899 -0.607 RESID 80 (L): C 176.785 176.785 177.605 -0.820 RESID 80 (L): CA 54.820 54.820 53.737 1.083 RESID 80 (L): CB 42.520 42.520 42.131 0.389 RESID 80 (L): H 8.190 8.190 7.617 0.573 RESID 81 (F): N 120.462 120.462 125.379 -4.917 RESID 81 (F): HA 4.624 4.624 4.329 0.295 RESID 81 (F): C 176.212 176.212 176.777 -0.565 RESID 81 (F): CA 57.570 57.570 60.114 -2.544 RESID 81 (F): CB 39.802 39.802 39.035 0.767 RESID 81 (F): H 8.244 8.244 9.265 -1.021 RESID 82 (G): N 110.003 110.003 102.890 7.113 RESID 82 (G): C 173.730 173.730 173.236 0.494 RESID 82 (G): CA 45.415 45.415 44.005 1.410 RESID 82 (G): H 8.351 8.351 8.450 -0.099 RESID 83 (N): N 118.840 118.840 118.280 0.560 RESID 83 (N): HA 4.794 4.794 4.391 0.403 RESID 83 (N): C 175.312 175.312 175.504 -0.192 RESID 83 (N): CA 52.996 52.996 54.227 -1.231 RESID 83 (N): CB 39.137 39.137 38.530 0.607 RESID 83 (N): H 8.325 8.325 7.599 0.726 RESID 84 (S): N 116.555 116.555 114.489 2.066 RESID 84 (S): CA 58.823 58.823 61.004 -2.181 RESID 84 (S): CB 63.887 63.887 62.877 1.010 RESID 84 (S): H 8.463 8.463 8.628 -0.165 RESID 85 (G): N 109.826 109.826 110.830 -1.004 RESID 85 (G): C 172.709 172.709 172.411 0.298 RESID 85 (G): CA 45.153 45.153 44.653 0.500 RESID 85 (G): H 8.341 8.341 8.123 0.218 RESID 86 (A): N 122.100 122.100 126.626 -4.526 RESID 86 (A): HA 4.447 4.447 4.372 0.075 RESID 86 (A): C 175.383 175.383 175.333 0.050 RESID 86 (A): CA 50.523 50.523 51.528 -1.005 RESID 86 (A): CB 20.712 20.712 21.047 -0.335 RESID 86 (A): H 7.703 7.703 7.897 -0.194 RESID 87 (C): N 121.922 121.922 122.722 -0.800 RESID 87 (C): HA 4.197 4.197 4.949 -0.752 RESID 87 (C): C 178.454 178.454 175.598 2.856 RESID 87 (C): CA 58.515 58.515 56.674 1.841 RESID 87 (C): CB 31.600 31.600 28.570 3.030 RESID 87 (C): H 7.968 7.968 8.196 -0.228 RESID 88 (S): N 126.804 126.804 122.183 4.621 RESID 88 (S): HA 4.174 4.174 4.483 -0.309 RESID 88 (S): C 173.647 173.647 174.324 -0.677 RESID 88 (S): CA 62.158 62.158 59.685 2.473 RESID 88 (S): CB 63.401 63.401 62.261 1.140 RESID 88 (S): H 9.202 9.202 8.423 0.779 RESID 89 (A): N 123.763 123.763 123.742 0.021 RESID 89 (A): HA 4.836 4.836 4.383 0.453 RESID 89 (A): C 178.007 178.007 178.436 -0.429 RESID 89 (A): CA 53.933 53.933 54.352 -0.419 RESID 89 (A): CB 21.245 21.245 19.629 1.616 RESID 89 (A): H 8.964 8.964 7.680 1.284 RESID 90 (C): N 115.099 115.099 113.902 1.197 RESID 90 (C): HA 5.032 5.032 4.522 0.510 RESID 90 (C): C 177.164 177.164 176.450 0.714 RESID 90 (C): CA 58.754 58.754 59.958 -1.204 RESID 90 (C): CB 31.688 31.688 27.942 3.747 RESID 90 (C): H 8.078 8.078 7.868 0.210 RESID 91 (G): N 112.869 112.869 108.780 4.089 RESID 91 (G): C 173.725 173.725 173.186 0.539 RESID 91 (G): CA 46.303 46.303 44.739 1.564 RESID 91 (G): H 7.996 7.996 8.351 -0.355 RESID 92 (Q): N 119.848 119.848 122.138 -2.290 RESID 92 (Q): HA 4.575 4.575 4.249 0.326 RESID 92 (Q): C 176.015 176.015 175.680 0.335 RESID 92 (Q): CA 54.954 54.954 53.797 1.157 RESID 92 (Q): CB 30.026 30.026 29.068 0.958 RESID 92 (Q): H 8.341 8.341 7.690 0.651 RESID 93 (S): N 116.734 116.734 122.838 -6.104 RESID 93 (S): C 173.776 173.776 174.767 -0.991 RESID 93 (S): CA 59.491 59.491 59.084 0.408 RESID 93 (S): CB 63.707 63.707 63.273 0.434 RESID 93 (S): H 8.656 8.656 8.334 0.322 RESID 94 (I): N 126.045 126.045 124.245 1.800 RESID 94 (I): HA 4.342 4.342 4.131 0.211 RESID 94 (I): CA 58.525 58.525 60.251 -1.726 RESID 94 (I): CB 39.907 39.907 37.473 2.434 RESID 94 (I): H 8.281 8.281 8.218 0.063 RESID 95 (P): HA 4.473 4.473 4.618 -0.145 RESID 95 (P): C 176.605 176.605 177.523 -0.918 RESID 95 (P): CA 62.852 62.852 62.002 0.850 RESID 95 (P): CB 32.791 32.791 32.132 0.659 RESID 96 (A): N 122.591 122.591 122.518 0.073 RESID 96 (A): HA 4.000 4.000 4.256 -0.256 RESID 96 (A): C 177.763 177.763 177.045 0.718 RESID 96 (A): CA 54.605 54.605 53.816 0.788 RESID 96 (A): CB 19.106 19.106 18.401 0.705 RESID 96 (A): H 8.400 8.400 8.605 -0.205 RESID 97 (S): N 107.288 107.288 112.111 -4.823 RESID 97 (S): HA 4.270 4.270 4.669 -0.399 RESID 97 (S): C 174.625 174.625 173.792 0.833 RESID 97 (S): CA 58.532 58.532 58.256 0.276 RESID 97 (S): CB 63.538 63.538 63.515 0.023 RESID 97 (S): H 7.796 7.796 8.136 -0.340 RESID 98 (E): N 124.231 124.231 121.798 2.433 RESID 98 (E): HA 4.257 4.257 4.582 -0.325 RESID 98 (E): C 175.476 175.476 174.427 1.049 RESID 98 (E): CA 56.521 56.521 55.894 0.627 RESID 98 (E): CB 31.081 31.081 33.012 -1.931 RESID 98 (E): H 7.649 7.649 7.529 0.120 RESID 99 (L): N 122.696 122.696 120.850 1.846 RESID 99 (L): HA 4.505 4.505 4.455 0.050 RESID 99 (L): C 176.253 176.253 175.455 0.798 RESID 99 (L): CA 54.635 54.635 54.120 0.514 RESID 99 (L): CB 42.967 42.967 44.577 -1.610 RESID 99 (L): H 8.250 8.250 8.303 -0.053 RESID 100 (V): N 112.933 112.933 116.210 -3.277 RESID 100 (V): HA 4.903 4.903 4.597 0.306 RESID 100 (V): C 175.544 175.544 174.316 1.228 RESID 100 (V): CA 58.747 58.747 59.934 -1.187 RESID 100 (V): CB 35.898 35.898 34.718 1.180 RESID 100 (V): H 8.934 8.934 8.888 0.046 RESID 101 (M): N 116.964 116.964 121.206 -4.242 RESID 101 (M): HA 4.676 4.676 4.900 -0.224 RESID 101 (M): C 175.197 175.197 175.318 -0.121 RESID 101 (M): CA 52.397 52.397 54.437 -2.040 RESID 101 (M): CB 34.490 34.490 34.840 -0.350 RESID 101 (M): H 8.299 8.299 8.918 -0.619 RESID 102 (R): N 122.278 122.278 125.725 -3.447 RESID 102 (R): HA 5.154 5.154 4.667 0.487 RESID 102 (R): C 175.008 175.008 175.902 -0.894 RESID 102 (R): CA 54.850 54.850 55.503 -0.653 RESID 102 (R): CB 32.335 32.335 29.106 3.229 RESID 102 (R): H 8.112 8.112 8.844 -0.732 RESID 103 (A): N 123.373 123.373 129.537 -6.164 RESID 103 (A): HA 4.599 4.599 4.263 0.336 RESID 103 (A): C 176.137 176.137 177.449 -1.312 RESID 103 (A): CA 52.049 52.049 54.177 -2.128 RESID 103 (A): CB 21.835 21.835 19.612 2.223 RESID 103 (A): H 8.129 8.129 8.333 -0.204 RESID 104 (Q): N 120.352 120.352 116.486 3.866 RESID 104 (Q): HA 3.802 3.802 4.379 -0.577 RESID 104 (Q): C 175.032 175.032 175.868 -0.836 RESID 104 (Q): CA 56.385 56.385 56.055 0.330 RESID 104 (Q): CB 25.801 25.801 28.982 -3.181 RESID 104 (Q): H 9.312 9.312 7.795 1.517 RESID 105 (G): N 105.580 105.580 114.449 -8.869 RESID 105 (G): C 173.414 173.414 174.585 -1.171 RESID 105 (G): CA 45.475 45.475 45.806 -0.331 RESID 105 (G): H 8.493 8.493 8.731 -0.238 RESID 106 (N): N 120.347 120.347 120.937 -0.590 RESID 106 (N): HA 4.820 4.820 4.771 0.049 RESID 106 (N): C 174.060 174.060 174.053 0.007 RESID 106 (N): CA 51.777 51.777 52.719 -0.942 RESID 106 (N): CB 41.604 41.604 39.987 1.617 RESID 106 (N): H 8.085 8.085 8.136 -0.051 RESID 107 (V): N 118.992 118.992 115.754 3.238 RESID 107 (V): HA 4.774 4.774 4.830 -0.056 RESID 107 (V): C 173.066 173.066 173.975 -0.909 RESID 107 (V): CA 60.576 60.576 60.301 0.275 RESID 107 (V): CB 34.475 34.475 34.039 0.436 RESID 107 (V): H 8.207 8.207 7.634 0.573 RESID 108 (Y): N 121.397 121.397 120.331 1.066 RESID 108 (Y): HA 5.930 5.930 4.760 1.170 RESID 108 (Y): C 177.709 177.709 175.027 2.682 RESID 108 (Y): CA 56.002 56.002 56.292 -0.290 RESID 108 (Y): CB 42.938 42.938 42.827 0.111 RESID 108 (Y): H 8.681 8.681 8.576 0.105 RESID 109 (H): N 120.399 120.399 118.252 2.147 RESID 109 (H): HA 4.757 4.757 4.619 0.138 RESID 109 (H): C 178.297 178.297 176.854 1.443 RESID 109 (H): CA 59.269 59.269 56.704 2.565 RESID 109 (H): CB 31.439 31.439 31.251 0.188 RESID 109 (H): H 8.681 8.681 8.710 -0.029 RESID 110 (L): N 124.629 124.629 119.446 5.183 RESID 110 (L): HA 3.882 3.882 4.090 -0.208 RESID 110 (L): C 180.956 180.956 178.902 2.054 RESID 110 (L): CA 60.072 60.072 58.640 1.432 RESID 110 (L): CB 40.482 40.482 41.673 -1.191 RESID 110 (L): H 8.924 8.924 9.046 -0.122 RESID 111 (K): N 112.542 112.542 118.555 -6.013 RESID 111 (K): HA 3.996 3.996 4.241 -0.245 RESID 111 (K): C 176.711 176.711 178.004 -1.293 RESID 111 (K): CA 57.937 57.937 59.042 -1.105 RESID 111 (K): CB 31.709 31.709 31.320 0.389 RESID 111 (K): H 8.586 8.586 8.264 0.322 RESID 112 (C): N 117.897 117.897 116.783 1.114 RESID 112 (C): HA 4.392 4.392 4.631 -0.239 RESID 112 (C): C 173.923 173.923 175.729 -1.806 RESID 112 (C): CA 60.255 60.255 60.194 0.061 RESID 112 (C): CB 31.434 31.434 25.771 5.662 RESID 112 (C): H 7.439 7.439 8.253 -0.814 RESID 113 (F): N 126.150 126.150 124.946 1.204 RESID 113 (F): HA 4.081 4.081 4.437 -0.356 RESID 113 (F): C 172.777 172.777 174.014 -1.237 RESID 113 (F): CA 57.131 57.131 55.818 1.313 RESID 113 (F): CB 36.809 36.809 37.294 -0.485 RESID 113 (F): H 7.467 7.467 8.148 -0.681 RESID 114 (T): N 112.302 112.302 116.404 -4.102 RESID 114 (T): HA 4.577 4.577 5.002 -0.425 RESID 114 (T): C 172.592 172.592 173.953 -1.361 RESID 114 (T): CA 57.922 57.922 59.488 -1.566 RESID 114 (T): CB 72.187 72.187 71.551 0.636 RESID 114 (T): H 6.895 6.895 7.892 -0.997 RESID 115 (C): N 121.388 121.388 120.308 1.080 RESID 115 (C): HA 3.790 3.790 4.652 -0.862 RESID 115 (C): C 177.309 177.309 176.113 1.196 RESID 115 (C): CA 59.284 59.284 57.278 2.006 RESID 115 (C): CB 31.621 31.621 29.670 1.951 RESID 115 (C): H 7.981 7.981 8.809 -0.828 RESID 116 (S): N 127.333 127.333 119.685 7.648 RESID 116 (S): HA 4.066 4.066 4.345 -0.279 RESID 116 (S): C 174.522 174.522 176.045 -1.523 RESID 116 (S): CA 61.507 61.507 61.236 0.271 RESID 116 (S): CB 63.619 63.619 62.818 0.801 RESID 116 (S): H 9.064 9.064 8.649 0.415 RESID 117 (T): N 121.020 121.020 117.649 3.371 RESID 117 (T): HA 4.384 4.384 4.258 0.126 RESID 117 (T): C 174.713 174.713 175.818 -1.105 RESID 117 (T): CA 65.378 65.378 64.791 0.587 RESID 117 (T): CB 69.656 69.656 69.042 0.614 RESID 117 (T): H 8.939 8.939 8.565 0.374 RESID 118 (C): N 120.215 120.215 117.248 2.967 RESID 118 (C): HA 4.348 4.348 4.765 -0.417 RESID 118 (C): C 176.041 176.041 174.775 1.266 RESID 118 (C): CA 59.487 59.487 58.271 1.216 RESID 118 (C): CB 29.824 29.824 28.563 1.261 RESID 118 (C): H 8.180 8.180 8.009 0.171 RESID 119 (R): N 114.664 114.664 118.796 -4.132 RESID 119 (R): HA 4.111 4.111 4.193 -0.082 RESID 119 (R): C 174.910 174.910 174.868 0.042 RESID 119 (R): CA 57.573 57.573 56.313 1.260 RESID 119 (R): CB 26.358 26.358 27.258 -0.900 RESID 119 (R): H 7.545 7.545 8.222 -0.677 RESID 120 (N): N 118.962 118.962 117.898 1.064 RESID 120 (N): HA 4.752 4.752 4.694 0.058 RESID 120 (N): C 175.950 175.950 174.513 1.437 RESID 120 (N): CA 53.504 53.504 52.744 0.760 RESID 120 (N): CB 39.298 39.298 40.438 -1.140 RESID 120 (N): H 8.232 8.232 8.074 0.158 RESID 121 (R): N 122.104 122.104 123.394 -1.290 RESID 121 (R): HA 3.985 3.985 4.531 -0.546 RESID 121 (R): C 175.638 175.638 175.982 -0.344 RESID 121 (R): CA 57.184 57.184 56.141 1.043 RESID 121 (R): CB 30.567 30.567 31.146 -0.579 RESID 121 (R): H 8.603 8.603 8.426 0.177 RESID 122 (L): N 127.225 127.225 128.315 -1.090 RESID 122 (L): HA 4.529 4.529 4.312 0.217 RESID 122 (L): C 175.345 175.345 175.590 -0.245 RESID 122 (L): CA 53.827 53.827 54.803 -0.976 RESID 122 (L): CB 41.572 41.572 41.866 -0.294 RESID 122 (L): H 8.094 8.094 8.434 -0.340 RESID 123 (V): N 121.030 121.030 120.922 0.108 RESID 123 (V): HA 4.475 4.475 4.441 0.034 RESID 123 (V): C 173.190 173.190 174.033 -0.843 RESID 123 (V): CA 59.031 59.031 58.494 0.537 RESID 123 (V): CB 31.454 31.454 35.068 -3.614 RESID 123 (V): H 8.416 8.416 8.210 0.206 RESID 124 (P): HA 3.640 3.640 3.969 -0.329 RESID 124 (P): C 177.425 177.425 177.173 0.252 RESID 124 (P): CA 64.032 64.032 63.785 0.247 RESID 124 (P): CB 31.235 31.235 30.397 0.838 RESID 125 (G): N 113.120 113.120 113.022 0.098 RESID 125 (G): C 174.384 174.384 173.599 0.785 RESID 125 (G): CA 45.103 45.103 44.847 0.256 RESID 125 (G): H 8.574 8.574 8.564 0.010 RESID 126 (D): N 122.488 122.488 120.709 1.779 RESID 126 (D): HA 4.723 4.723 4.947 -0.224 RESID 126 (D): C 176.558 176.558 174.965 1.593 RESID 126 (D): CA 54.324 54.324 52.601 1.723 RESID 126 (D): CB 41.602 41.602 43.015 -1.413 RESID 126 (D): H 8.476 8.476 8.184 0.292 RESID 127 (R): N 122.074 122.074 119.078 2.996 RESID 127 (R): HA 5.047 5.047 4.948 0.099 RESID 127 (R): C 175.671 175.671 175.235 0.436 RESID 127 (R): CA 55.559 55.559 56.095 -0.536 RESID 127 (R): CB 30.862 30.862 31.303 -0.441 RESID 127 (R): H 8.697 8.697 8.420 0.277 RESID 128 (F): N 120.179 120.179 120.868 -0.689 RESID 128 (F): HA 5.194 5.194 5.129 0.065 RESID 128 (F): C 171.304 171.304 172.922 -1.618 RESID 128 (F): CA 55.427 55.427 55.692 -0.265 RESID 128 (F): CB 43.513 43.513 42.593 0.920 RESID 128 (F): H 8.869 8.869 9.183 -0.314 RESID 129 (H): N 118.586 118.586 118.289 0.297 RESID 129 (H): HA 4.681 4.681 4.525 0.156 RESID 129 (H): C 173.764 173.764 173.173 0.591 RESID 129 (H): CA 54.810 54.810 54.790 0.020 RESID 129 (H): CB 34.983 34.983 34.423 0.560 RESID 129 (H): H 9.292 9.292 9.138 0.154 RESID 130 (Y): N 125.995 125.995 125.821 0.174 RESID 130 (Y): HA 5.719 5.719 5.513 0.206 RESID 130 (Y): C 174.625 174.625 174.589 0.036 RESID 130 (Y): CA 56.182 56.182 56.914 -0.732 RESID 130 (Y): CB 40.279 40.279 39.635 0.644 RESID 130 (Y): H 8.865 8.865 7.927 0.938 RESID 131 (I): N 126.610 126.610 127.949 -1.339 RESID 131 (I): HA 4.323 4.323 4.395 -0.072 RESID 131 (I): C 175.516 175.516 174.912 0.604 RESID 131 (I): CA 59.727 59.727 60.197 -0.470 RESID 131 (I): CB 41.170 41.170 39.291 1.879 RESID 131 (I): H 8.889 8.889 8.604 0.285 RESID 132 (N): N 126.614 126.614 126.549 0.065 RESID 132 (N): HA 4.361 4.361 4.395 -0.034 RESID 132 (N): C 175.421 175.421 175.682 -0.261 RESID 132 (N): CA 53.933 53.933 53.575 0.358 RESID 132 (N): CB 37.340 37.340 37.969 -0.629 RESID 132 (N): H 9.375 9.375 9.264 0.111 RESID 133 (G): N 102.667 102.667 103.524 -0.857 RESID 133 (G): C 173.969 173.969 173.080 0.889 RESID 133 (G): CA 45.395 45.395 45.460 -0.065 RESID 133 (G): H 7.417 7.417 8.218 -0.801 RESID 134 (S): N 117.123 117.123 114.007 3.116 RESID 134 (S): HA 4.743 4.743 4.399 0.344 RESID 134 (S): C 170.825 170.825 172.629 -1.804 RESID 134 (S): CA 57.754 57.754 57.329 0.425 RESID 134 (S): CB 66.060 66.060 65.998 0.062 RESID 134 (S): H 7.639 7.639 6.991 0.648 RESID 135 (L): N 122.242 122.242 124.480 -2.238 RESID 135 (L): HA 5.214 5.214 4.972 0.242 RESID 135 (L): C 177.735 177.735 175.288 2.447 RESID 135 (L): CA 53.429 53.429 54.399 -0.970 RESID 135 (L): CB 44.685 44.685 42.486 2.199 RESID 135 (L): H 8.236 8.236 8.569 -0.333 RESID 136 (F): N 118.689 118.689 120.531 -1.842 RESID 136 (F): HA 5.990 5.990 4.987 1.003 RESID 136 (F): C 175.971 175.971 175.310 0.661 RESID 136 (F): CA 56.904 56.904 56.643 0.261 RESID 136 (F): CB 44.329 44.329 43.548 0.781 RESID 136 (F): H 9.221 9.221 9.132 0.089 RESID 137 (C): N 121.328 121.328 118.112 3.216 RESID 137 (C): HA 4.966 4.966 5.237 -0.271 RESID 137 (C): C 175.030 175.030 175.670 -0.640 RESID 137 (C): CA 57.553 57.553 56.018 1.535 RESID 137 (C): CB 30.225 30.225 31.673 -1.448 RESID 137 (C): H 9.716 9.716 8.915 0.801 RESID 138 (E): N 118.055 118.055 121.788 -3.733 RESID 138 (E): HA 4.143 4.143 4.144 -0.001 RESID 138 (E): C 178.535 178.535 176.881 1.654 RESID 138 (E): CA 59.569 59.569 59.094 0.475 RESID 138 (E): CB 29.895 29.895 29.719 0.176 RESID 138 (E): H 8.476 8.476 8.827 -0.351 RESID 139 (H): N 117.190 117.190 117.173 0.017 RESID 139 (H): HA 4.430 4.430 4.426 0.004 RESID 139 (H): C 175.584 175.584 176.096 -0.512 RESID 139 (H): CA 58.130 58.130 58.148 -0.018 RESID 139 (H): CB 28.946 28.946 30.049 -1.103 RESID 139 (H): H 8.365 8.365 7.867 0.498 RESID 140 (D): N 118.373 118.373 119.004 -0.631 RESID 140 (D): HA 4.956 4.956 4.535 0.421 RESID 140 (D): C 174.258 174.258 176.390 -2.132 RESID 140 (D): CA 54.319 54.319 56.520 -2.201 RESID 140 (D): CB 42.317 42.317 41.736 0.581 RESID 140 (D): H 8.082 8.082 7.819 0.263 RESID 141 (R): N 121.880 121.880 118.130 3.750 RESID 141 (R): HA 3.616 3.616 3.513 0.103 RESID 141 (R): C 173.939 173.939 173.335 0.604 RESID 141 (R): CA 54.722 54.722 56.025 -1.303 RESID 141 (R): CB 29.423 29.423 29.030 0.393 RESID 141 (R): H 7.120 7.120 8.003 -0.883 RESID 142 (P): HA 4.250 4.250 4.430 -0.180 RESID 142 (P): C 176.688 176.688 176.669 0.019 RESID 142 (P): CA 62.699 62.699 62.388 0.311 RESID 142 (P): CB 31.249 31.249 30.549 0.700 RESID 143 (T): N 115.472 115.472 119.724 -4.252 RESID 143 (T): HA 3.924 3.924 3.838 0.086 RESID 143 (T): C 174.890 174.890 176.176 -1.286 RESID 143 (T): CA 63.099 63.099 66.782 -3.683 RESID 143 (T): CB 69.197 69.197 68.234 0.963 RESID 143 (T): H 8.015 8.015 8.075 -0.060 RESID 144 (A): N 124.502 124.502 121.815 2.687 RESID 144 (A): HA 4.200 4.200 4.179 0.021 RESID 144 (A): C 177.656 177.656 178.479 -0.823 RESID 144 (A): CA 52.807 52.807 53.962 -1.155 RESID 144 (A): CB 19.005 19.005 18.046 0.959 RESID 144 (A): H 8.130 8.130 8.117 0.013 RESID 145 (L): N 119.506 119.506 119.324 0.182 RESID 145 (L): HA 4.276 4.276 4.097 0.179 RESID 145 (L): C 177.574 177.574 178.434 -0.860 RESID 145 (L): CA 55.067 55.067 57.269 -2.202 RESID 145 (L): CB 42.231 42.231 42.578 -0.346 RESID 145 (L): H 7.897 7.897 7.353 0.544 RESID 146 (I): N 120.683 120.683 116.409 4.274 RESID 146 (I): HA 4.055 4.055 3.996 0.059 RESID 146 (I): C 176.259 176.259 175.767 0.492 RESID 146 (I): CA 61.486 61.486 61.261 0.225 RESID 146 (I): CB 38.629 38.629 39.138 -0.509 RESID 146 (I): H 7.842 7.842 7.669 0.173 RESID 405 (A): N 133.214 133.214 127.093 6.121 RESID 405 (A): HA 4.471 4.471 4.133 0.338 RESID 405 (A): CA 50.818 50.818 51.850 -1.032 RESID 405 (A): CB 17.047 17.047 18.687 -1.640 RESID 405 (A): H 9.651 9.651 8.463 1.188 RESID 406 (P): HA 4.587 4.587 4.497 0.090 RESID 406 (P): C 174.175 174.175 176.094 -1.919 RESID 406 (P): CA 61.942 61.942 63.211 -1.269 RESID 406 (P): CB 32.989 32.989 31.970 1.019 RESID 407 (F): N 113.077 113.077 116.233 -3.156 RESID 407 (F): HA 4.504 4.504 4.227 0.277 RESID 407 (F): C 174.954 174.954 173.999 0.955 RESID 407 (F): CA 57.263 57.263 57.565 -0.302 RESID 407 (F): CB 38.318 38.318 37.851 0.467 RESID 407 (F): H 7.899 7.899 7.494 0.405 RESID 408 (P): HA 4.753 4.753 4.841 -0.088 RESID 408 (P): C 175.865 175.865 175.542 0.323 RESID 408 (P): CA 62.926 62.926 62.517 0.409 RESID 408 (P): CB 33.457 33.457 32.826 0.631 RESID 409 (E): N 119.349 119.349 121.252 -1.903 RESID 409 (E): HA 4.723 4.723 4.522 0.201 RESID 409 (E): C 174.291 174.291 174.726 -0.435 RESID 409 (E): CA 54.180 54.180 54.472 -0.292 RESID 409 (E): CB 34.429 34.429 33.324 1.105 RESID 409 (E): H 8.813 8.813 8.924 -0.111 RESID 410 (A): N 124.017 124.017 124.747 -0.730 RESID 410 (A): HA 4.331 4.331 4.647 -0.316 RESID 410 (A): C 178.181 178.181 176.739 1.442 RESID 410 (A): CA 52.241 52.241 52.502 -0.261 RESID 410 (A): CB 19.102 19.102 19.808 -0.706 RESID 410 (A): H 8.562 8.562 8.483 0.079 RESID 411 (A): N 124.837 124.837 124.990 -0.153 RESID 411 (A): HA 3.929 3.929 4.410 -0.481 RESID 411 (A): C 178.042 178.042 176.535 1.507 RESID 411 (A): CA 54.247 54.247 51.588 2.659 RESID 411 (A): CB 18.730 18.730 19.333 -0.603 RESID 411 (A): H 8.475 8.475 8.348 0.127 RESID 412 (L): N 119.893 119.893 123.023 -3.130 RESID 412 (L): HA 4.708 4.708 4.658 0.050 RESID 412 (L): C 174.281 174.281 174.747 -0.466 RESID 412 (L): CA 52.130 52.130 52.749 -0.619 RESID 412 (L): CB 42.645 42.645 42.397 0.248 RESID 412 (L): H 8.075 8.075 8.177 -0.102 RESID 413 (P): HA 4.453 4.453 4.447 0.006 RESID 413 (P): C 177.094 177.094 176.563 0.531 RESID 413 (P): CA 63.001 63.001 62.776 0.225 RESID 413 (P): CB 32.179 32.179 32.357 -0.178 RESID 414 (T): N 114.256 114.256 121.992 -7.736 RESID 414 (T): HA 4.294 4.294 4.491 -0.197 RESID 414 (T): C 174.480 174.480 174.568 -0.088 RESID 414 (T): CA 61.757 61.757 63.597 -1.840 RESID 414 (T): CB 69.712 69.712 69.743 -0.031 RESID 414 (T): H 8.177 8.177 7.997 0.180 RESID 415 (S): N 117.918 117.918 116.982 0.936 RESID 415 (S): HA 4.424 4.424 4.193 0.231 RESID 415 (S): C 173.689 173.689 173.523 0.166 RESID 415 (S): CA 58.072 58.072 59.046 -0.974 RESID 415 (S): CB 63.852 63.852 63.230 0.622 RESID 415 (S): H 8.193 8.193 8.213 -0.020 RESID 416 (H): N 121.537 121.537 120.726 0.811 RESID 416 (H): HA 4.942 4.942 4.816 0.126 RESID 416 (H): C 172.547 172.547 174.255 -1.708 RESID 416 (H): CA 53.702 53.702 53.782 -0.080 RESID 416 (H): CB 29.462 29.462 30.193 -0.731 RESID 416 (H): H 8.373 8.373 8.468 -0.095 RESID 417 (P): HA 4.421 4.421 4.580 -0.159 RESID 417 (P): C 176.060 176.060 176.309 -0.249 RESID 417 (P): CA 63.448 63.448 63.029 0.419 RESID 417 (P): CB 32.159 32.159 32.139 0.020 RESID 902 (G): N 108.524 108.524 108.008 0.516 RESID 902 (G): CA 45.359 45.359 44.749 0.610 RESID 902 (G): H 8.196 8.196 8.301 -0.105 RESID 903 (S): N 115.821 115.821 114.116 1.705 RESID 903 (S): HA 4.403 4.403 4.012 0.391 RESID 903 (S): CA 58.602 58.602 59.109 -0.507 RESID 903 (S): CB 63.762 63.762 62.136 1.626 RESID 903 (S): H 8.354 8.354 8.450 -0.096 RESID 904 (G): N 110.847 110.847 110.240 0.607 RESID 904 (G): C 174.889 174.889 174.885 0.004 RESID 904 (G): CA 45.594 45.594 44.952 0.642 RESID 904 (G): H 8.558 8.558 8.156 0.402 RESID 905 (G): N 108.922 108.922 110.422 -1.500 RESID 905 (G): C 174.452 174.452 173.871 0.581 RESID 905 (G): CA 45.549 45.549 44.547 1.002 RESID 905 (G): H 8.307 8.307 8.124 0.183 RESID 906 (S): N 115.224 115.224 112.379 2.845 RESID 906 (S): HA 4.552 4.552 4.105 0.447 RESID 906 (S): C 175.108 175.108 173.875 1.233 RESID 906 (S): CA 58.647 58.647 59.208 -0.561 RESID 906 (S): CB 64.091 64.091 62.332 1.759 RESID 906 (S): H 8.362 8.362 7.702 0.660 RESID 907 (G): N 110.875 110.875 105.878 4.997 RESID 907 (G): C 173.335 173.335 173.409 -0.074 RESID 907 (G): CA 45.010 45.010 44.551 0.459 RESID 907 (G): H 8.437 8.437 7.859 0.578 N HA C CA CB H RESID 79 (R): 1.256 -0.234 0.330 -0.039 -0.460 -0.262 RESID 80 (L): 6.633 -0.607 -0.820 1.083 0.389 0.573 RESID 81 (F): -4.917 0.295 -0.565 -2.544 0.767 -1.021 RESID 82 (G): 7.113 ----- 0.494 1.410 ----- -0.099 RESID 83 (N): 0.560 0.403 -0.192 -1.231 0.607 0.726 RESID 84 (S): 2.066 ----- ----- -2.181 1.010 -0.165 RESID 85 (G): -1.004 ----- 0.298 0.500 ----- 0.218 RESID 86 (A): -4.526 0.075 0.050 -1.005 -0.335 -0.194 RESID 87 (C): -0.800 -0.752 2.856 1.841 3.030 -0.228 RESID 88 (S): 4.621 -0.309 -0.677 2.473 1.140 0.779 RESID 89 (A): 0.021 0.453 -0.429 -0.419 1.616 1.284 RESID 90 (C): 1.197 0.510 0.714 -1.204 3.747 0.210 RESID 91 (G): 4.089 ----- 0.539 1.564 ----- -0.355 RESID 92 (Q): -2.290 0.326 0.335 1.157 0.958 0.651 RESID 93 (S): -6.104 ----- -0.991 0.408 0.434 0.322 RESID 94 (I): 1.800 0.211 ----- -1.726 2.434 0.063 RESID 95 (P): ----- -0.145 -0.918 0.850 0.659 ----- RESID 96 (A): 0.073 -0.256 0.718 0.788 0.705 -0.205 RESID 97 (S): -4.823 -0.399 0.833 0.276 0.023 -0.340 RESID 98 (E): 2.433 -0.325 1.049 0.627 -1.931 0.120 RESID 99 (L): 1.846 0.050 0.798 0.514 -1.610 -0.053 RESID 100 (V): -3.277 0.306 1.228 -1.187 1.180 0.046 RESID 101 (M): -4.242 -0.224 -0.121 -2.040 -0.350 -0.619 RESID 102 (R): -3.447 0.487 -0.894 -0.653 3.229 -0.732 RESID 103 (A): -6.164 0.336 -1.312 -2.128 2.223 -0.204 RESID 104 (Q): 3.866 -0.577 -0.836 0.330 -3.181 1.517 RESID 105 (G): -8.869 ----- -1.171 -0.331 ----- -0.238 RESID 106 (N): -0.590 0.049 0.007 -0.942 1.617 -0.051 RESID 107 (V): 3.238 -0.056 -0.909 0.275 0.436 0.573 RESID 108 (Y): 1.066 1.170 2.682 -0.290 0.111 0.105 RESID 109 (H): 2.147 0.138 1.443 2.565 0.188 -0.029 RESID 110 (L): 5.183 -0.208 2.054 1.432 -1.191 -0.122 RESID 111 (K): -6.013 -0.245 -1.293 -1.105 0.389 0.322 RESID 112 (C): 1.114 -0.239 -1.806 0.061 5.662 -0.814 RESID 113 (F): 1.204 -0.356 -1.237 1.313 -0.485 -0.681 RESID 114 (T): -4.102 -0.425 -1.361 -1.566 0.636 -0.997 RESID 115 (C): 1.080 -0.862 1.196 2.006 1.951 -0.828 RESID 116 (S): 7.648 -0.279 -1.523 0.271 0.801 0.415 RESID 117 (T): 3.371 0.126 -1.105 0.587 0.614 0.374 RESID 118 (C): 2.967 -0.417 1.266 1.216 1.261 0.171 RESID 119 (R): -4.132 -0.082 0.042 1.260 -0.900 -0.677 RESID 120 (N): 1.064 0.058 1.437 0.760 -1.140 0.158 RESID 121 (R): -1.290 -0.546 -0.344 1.043 -0.579 0.177 RESID 122 (L): -1.090 0.217 -0.245 -0.976 -0.294 -0.340 RESID 123 (V): 0.108 0.034 -0.843 0.537 -3.614 0.206 RESID 124 (P): ----- -0.329 0.252 0.247 0.838 ----- RESID 125 (G): 0.098 ----- 0.785 0.256 ----- 0.010 RESID 126 (D): 1.779 -0.224 1.593 1.723 -1.413 0.292 RESID 127 (R): 2.996 0.099 0.436 -0.536 -0.441 0.277 RESID 128 (F): -0.689 0.065 -1.618 -0.265 0.920 -0.314 RESID 129 (H): 0.297 0.156 0.591 0.020 0.560 0.154 RESID 130 (Y): 0.174 0.206 0.036 -0.732 0.644 0.938 RESID 131 (I): -1.339 -0.072 0.604 -0.470 1.879 0.285 RESID 132 (N): 0.065 -0.034 -0.261 0.358 -0.629 0.111 RESID 133 (G): -0.857 ----- 0.889 -0.065 ----- -0.801 RESID 134 (S): 3.116 0.344 -1.804 0.425 0.062 0.648 RESID 135 (L): -2.238 0.242 2.447 -0.970 2.199 -0.333 RESID 136 (F): -1.842 1.003 0.661 0.261 0.781 0.089 RESID 137 (C): 3.216 -0.271 -0.640 1.535 -1.448 0.801 RESID 138 (E): -3.733 -0.001 1.654 0.475 0.176 -0.351 RESID 139 (H): 0.017 0.004 -0.512 -0.018 -1.103 0.498 RESID 140 (D): -0.631 0.421 -2.132 -2.201 0.581 0.263 RESID 141 (R): 3.750 0.103 0.604 -1.303 0.393 -0.883 RESID 142 (P): ----- -0.180 0.019 0.311 0.700 ----- RESID 143 (T): -4.252 0.086 -1.286 -3.683 0.963 -0.060 RESID 144 (A): 2.687 0.021 -0.823 -1.155 0.959 0.013 RESID 145 (L): 0.182 0.179 -0.860 -2.202 -0.346 0.544 RESID 146 (I): 4.274 0.059 0.492 0.225 -0.509 0.173 RESID 405 (A): 6.121 0.338 ----- -1.032 -1.640 1.188 RESID 406 (P): ----- 0.090 -1.919 -1.269 1.019 ----- RESID 407 (F): -3.156 0.277 0.955 -0.302 0.467 0.405 RESID 408 (P): ----- -0.088 0.323 0.409 0.631 ----- RESID 409 (E): -1.903 0.201 -0.435 -0.292 1.105 -0.111 RESID 410 (A): -0.730 -0.316 1.442 -0.261 -0.706 0.079 RESID 411 (A): -0.153 -0.481 1.507 2.659 -0.603 0.127 RESID 412 (L): -3.130 0.050 -0.466 -0.619 0.248 -0.102 RESID 413 (P): ----- 0.006 0.531 0.225 -0.178 ----- RESID 414 (T): -7.736 -0.197 -0.088 -1.840 -0.031 0.180 RESID 415 (S): 0.936 0.231 0.166 -0.974 0.622 -0.020 RESID 416 (H): 0.811 0.126 -1.708 -0.080 -0.731 -0.095 RESID 417 (P): ----- -0.159 -0.249 0.419 0.020 ----- RESID 902 (G): 0.516 ----- ----- 0.610 ----- -0.105 RESID 903 (S): 1.705 0.391 ----- -0.507 1.626 -0.096 RESID 904 (G): 0.607 ----- 0.004 0.642 ----- 0.402 RESID 905 (G): -1.500 ----- 0.581 1.002 ----- 0.183 RESID 906 (S): 2.845 0.447 1.233 -0.561 1.759 0.660 RESID 907 (G): 4.997 ----- -0.074 0.459 ----- 0.578 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 81 Average Difference: -0.136 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 94 Average Difference: -0.027 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 83 Average Difference: -0.045 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 88 Average Difference: 0.047 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 78 Average Difference: -0.420 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 81 Average Difference: -0.074 +/- 0.501 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 119.598 4.817 RESID 78 (I): HA 4.042 4.042 4.339 -0.297 RESID 78 (I): C 175.260 175.260 174.016 1.244 RESID 78 (I): CA 60.727 60.727 61.918 -1.191 RESID 78 (I): CB 38.922 38.922 39.416 -0.494 RESID 78 (I): H 8.025 8.025 7.602 0.423 RESID 79 (R): N 125.999 125.999 128.891 -2.892 RESID 79 (R): HA 4.215 4.215 4.613 -0.398 RESID 79 (R): C 175.494 175.494 174.374 1.120 RESID 79 (R): CA 55.856 55.856 55.996 -0.140 RESID 79 (R): CB 30.774 30.774 30.166 0.609 RESID 79 (R): H 8.249 8.249 8.733 -0.484 RESID 80 (L): N 124.427 124.427 113.467 10.960 RESID 80 (L): HA 4.292 4.292 4.672 -0.380 RESID 80 (L): C 176.785 176.785 174.902 1.883 RESID 80 (L): CA 54.820 54.820 53.843 0.977 RESID 80 (L): CB 42.520 42.520 44.012 -1.492 RESID 80 (L): H 8.190 8.190 7.413 0.777 RESID 81 (F): N 120.462 120.462 122.701 -2.239 RESID 81 (F): HA 4.624 4.624 4.654 -0.030 RESID 81 (F): C 176.212 176.212 175.292 0.920 RESID 81 (F): CA 57.570 57.570 56.220 1.350 RESID 81 (F): CB 39.802 39.802 37.271 2.531 RESID 81 (F): H 8.244 8.244 8.198 0.046 RESID 82 (G): N 110.003 110.003 113.487 -3.484 RESID 82 (G): C 173.730 173.730 172.631 1.099 RESID 82 (G): CA 45.415 45.415 45.007 0.409 RESID 82 (G): H 8.351 8.351 8.154 0.197 RESID 83 (N): N 118.840 118.840 119.953 -1.113 RESID 83 (N): HA 4.794 4.794 4.848 -0.054 RESID 83 (N): C 175.312 175.312 173.639 1.673 RESID 83 (N): CA 52.996 52.996 52.382 0.614 RESID 83 (N): CB 39.137 39.137 41.024 -1.887 RESID 83 (N): H 8.325 8.325 8.499 -0.174 RESID 84 (S): N 116.555 116.555 115.200 1.355 RESID 84 (S): CA 58.823 58.823 59.352 -0.529 RESID 84 (S): CB 63.887 63.887 61.993 1.894 RESID 84 (S): H 8.463 8.463 8.784 -0.321 RESID 85 (G): N 109.826 109.826 108.035 1.791 RESID 85 (G): C 172.709 172.709 171.703 1.006 RESID 85 (G): CA 45.153 45.153 45.035 0.118 RESID 85 (G): H 8.341 8.341 8.197 0.144 RESID 86 (A): N 122.100 122.100 124.250 -2.150 RESID 86 (A): HA 4.447 4.447 5.061 -0.614 RESID 86 (A): C 175.383 175.383 176.035 -0.652 RESID 86 (A): CA 50.523 50.523 50.391 0.133 RESID 86 (A): CB 20.712 20.712 22.185 -1.473 RESID 86 (A): H 7.703 7.703 7.596 0.107 RESID 87 (C): N 121.922 121.922 120.545 1.377 RESID 87 (C): HA 4.197 4.197 4.533 -0.336 RESID 87 (C): C 178.454 178.454 176.493 1.961 RESID 87 (C): CA 58.515 58.515 58.615 -0.100 RESID 87 (C): CB 31.600 31.600 28.074 3.526 RESID 87 (C): H 7.968 7.968 8.341 -0.373 RESID 88 (S): N 126.804 126.804 122.894 3.910 RESID 88 (S): HA 4.174 4.174 4.495 -0.321 RESID 88 (S): C 173.647 173.647 173.846 -0.199 RESID 88 (S): CA 62.158 62.158 59.273 2.885 RESID 88 (S): CB 63.401 63.401 62.442 0.959 RESID 88 (S): H 9.202 9.202 8.312 0.890 RESID 89 (A): N 123.763 123.763 123.370 0.393 RESID 89 (A): HA 4.836 4.836 4.594 0.242 RESID 89 (A): C 178.007 178.007 177.938 0.069 RESID 89 (A): CA 53.933 53.933 53.297 0.636 RESID 89 (A): CB 21.245 21.245 19.814 1.431 RESID 89 (A): H 8.964 8.964 7.497 1.467 RESID 90 (C): N 115.099 115.099 115.940 -0.841 RESID 90 (C): HA 5.032 5.032 4.712 0.320 RESID 90 (C): C 177.164 177.164 175.098 2.066 RESID 90 (C): CA 58.754 58.754 58.859 -0.105 RESID 90 (C): CB 31.688 31.688 28.986 2.702 RESID 90 (C): H 8.078 8.078 7.778 0.300 RESID 91 (G): N 112.869 112.869 109.113 3.756 RESID 91 (G): C 173.725 173.725 173.330 0.395 RESID 91 (G): CA 46.303 46.303 44.618 1.685 RESID 91 (G): H 7.996 7.996 8.341 -0.345 RESID 92 (Q): N 119.848 119.848 119.195 0.653 RESID 92 (Q): HA 4.575 4.575 4.753 -0.178 RESID 92 (Q): C 176.015 176.015 175.201 0.814 RESID 92 (Q): CA 54.954 54.954 54.032 0.922 RESID 92 (Q): CB 30.026 30.026 33.426 -3.400 RESID 92 (Q): H 8.341 8.341 8.237 0.104 RESID 93 (S): N 116.734 116.734 118.449 -1.715 RESID 93 (S): C 173.776 173.776 175.062 -1.286 RESID 93 (S): CA 59.491 59.491 58.769 0.722 RESID 93 (S): CB 63.707 63.707 63.461 0.246 RESID 93 (S): H 8.656 8.656 8.572 0.084 RESID 94 (I): N 126.045 126.045 127.722 -1.677 RESID 94 (I): HA 4.342 4.342 4.354 -0.012 RESID 94 (I): CA 58.525 58.525 60.138 -1.613 RESID 94 (I): CB 39.907 39.907 37.874 2.033 RESID 94 (I): H 8.281 8.281 8.020 0.261 RESID 95 (P): HA 4.473 4.473 4.642 -0.169 RESID 95 (P): C 176.605 176.605 177.452 -0.847 RESID 95 (P): CA 62.852 62.852 62.112 0.740 RESID 95 (P): CB 32.791 32.791 32.090 0.701 RESID 96 (A): N 122.591 122.591 123.024 -0.433 RESID 96 (A): HA 4.000 4.000 4.127 -0.127 RESID 96 (A): C 177.763 177.763 177.651 0.112 RESID 96 (A): CA 54.605 54.605 54.078 0.527 RESID 96 (A): CB 19.106 19.106 18.489 0.617 RESID 96 (A): H 8.400 8.400 8.491 -0.091 RESID 97 (S): N 107.288 107.288 111.759 -4.471 RESID 97 (S): HA 4.270 4.270 4.347 -0.077 RESID 97 (S): C 174.625 174.625 174.417 0.208 RESID 97 (S): CA 58.532 58.532 58.401 0.131 RESID 97 (S): CB 63.538 63.538 63.174 0.364 RESID 97 (S): H 7.796 7.796 8.000 -0.204 RESID 98 (E): N 124.231 124.231 122.686 1.545 RESID 98 (E): HA 4.257 4.257 4.512 -0.255 RESID 98 (E): C 175.476 175.476 174.798 0.678 RESID 98 (E): CA 56.521 56.521 55.187 1.334 RESID 98 (E): CB 31.081 31.081 30.955 0.126 RESID 98 (E): H 7.649 7.649 7.396 0.253 RESID 99 (L): N 122.696 122.696 126.742 -4.046 RESID 99 (L): HA 4.505 4.505 4.411 0.094 RESID 99 (L): C 176.253 176.253 176.060 0.193 RESID 99 (L): CA 54.635 54.635 54.430 0.205 RESID 99 (L): CB 42.967 42.967 42.652 0.315 RESID 99 (L): H 8.250 8.250 8.649 -0.399 RESID 100 (V): N 112.933 112.933 117.130 -4.197 RESID 100 (V): HA 4.903 4.903 4.520 0.383 RESID 100 (V): C 175.544 175.544 174.932 0.612 RESID 100 (V): CA 58.747 58.747 59.541 -0.793 RESID 100 (V): CB 35.898 35.898 33.505 2.393 RESID 100 (V): H 8.934 8.934 8.593 0.341 RESID 101 (M): N 116.964 116.964 123.944 -6.980 RESID 101 (M): HA 4.676 4.676 4.694 -0.018 RESID 101 (M): C 175.197 175.197 174.950 0.247 RESID 101 (M): CA 52.397 52.397 54.897 -2.499 RESID 101 (M): CB 34.490 34.490 33.846 0.644 RESID 101 (M): H 8.299 8.299 8.762 -0.463 RESID 102 (R): N 122.278 122.278 126.537 -4.259 RESID 102 (R): HA 5.154 5.154 4.459 0.695 RESID 102 (R): C 175.008 175.008 175.605 -0.597 RESID 102 (R): CA 54.850 54.850 55.046 -0.196 RESID 102 (R): CB 32.335 32.335 30.743 1.592 RESID 102 (R): H 8.112 8.112 8.196 -0.084 RESID 103 (A): N 123.373 123.373 129.880 -6.507 RESID 103 (A): HA 4.599 4.599 4.460 0.139 RESID 103 (A): C 176.137 176.137 177.255 -1.118 RESID 103 (A): CA 52.049 52.049 53.706 -1.657 RESID 103 (A): CB 21.835 21.835 19.762 2.073 RESID 103 (A): H 8.129 8.129 8.652 -0.523 RESID 104 (Q): N 120.352 120.352 114.726 5.626 RESID 104 (Q): HA 3.802 3.802 4.296 -0.494 RESID 104 (Q): C 175.032 175.032 176.614 -1.582 RESID 104 (Q): CA 56.385 56.385 56.556 -0.171 RESID 104 (Q): CB 25.801 25.801 29.283 -3.482 RESID 104 (Q): H 9.312 9.312 7.498 1.814 RESID 105 (G): N 105.580 105.580 108.043 -2.463 RESID 105 (G): C 173.414 173.414 175.441 -2.027 RESID 105 (G): CA 45.475 45.475 45.307 0.168 RESID 105 (G): H 8.493 8.493 8.805 -0.312 RESID 106 (N): N 120.347 120.347 118.861 1.486 RESID 106 (N): HA 4.820 4.820 4.808 0.012 RESID 106 (N): C 174.060 174.060 173.956 0.104 RESID 106 (N): CA 51.777 51.777 53.029 -1.252 RESID 106 (N): CB 41.604 41.604 40.283 1.321 RESID 106 (N): H 8.085 8.085 7.640 0.445 RESID 107 (V): N 118.992 118.992 117.223 1.769 RESID 107 (V): HA 4.774 4.774 4.381 0.393 RESID 107 (V): C 173.066 173.066 173.838 -0.772 RESID 107 (V): CA 60.576 60.576 59.940 0.636 RESID 107 (V): CB 34.475 34.475 32.605 1.870 RESID 107 (V): H 8.207 8.207 7.427 0.780 RESID 108 (Y): N 121.397 121.397 121.482 -0.085 RESID 108 (Y): HA 5.930 5.930 4.866 1.064 RESID 108 (Y): C 177.709 177.709 175.131 2.578 RESID 108 (Y): CA 56.002 56.002 55.982 0.020 RESID 108 (Y): CB 42.938 42.938 42.434 0.504 RESID 108 (Y): H 8.681 8.681 8.179 0.502 RESID 109 (H): N 120.399 120.399 117.640 2.759 RESID 109 (H): HA 4.757 4.757 4.764 -0.007 RESID 109 (H): C 178.297 178.297 176.562 1.735 RESID 109 (H): CA 59.269 59.269 55.762 3.507 RESID 109 (H): CB 31.439 31.439 31.849 -0.410 RESID 109 (H): H 8.681 8.681 8.828 -0.147 RESID 110 (L): N 124.629 124.629 120.048 4.581 RESID 110 (L): HA 3.882 3.882 4.076 -0.194 RESID 110 (L): C 180.956 180.956 178.673 2.283 RESID 110 (L): CA 60.072 60.072 58.822 1.250 RESID 110 (L): CB 40.482 40.482 41.961 -1.479 RESID 110 (L): H 8.924 8.924 9.193 -0.269 RESID 111 (K): N 112.542 112.542 114.431 -1.889 RESID 111 (K): HA 3.996 3.996 4.234 -0.238 RESID 111 (K): C 176.711 176.711 175.889 0.822 RESID 111 (K): CA 57.937 57.937 57.619 0.318 RESID 111 (K): CB 31.709 31.709 31.739 -0.030 RESID 111 (K): H 8.586 8.586 8.567 0.019 RESID 112 (C): N 117.897 117.897 116.734 1.163 RESID 112 (C): HA 4.392 4.392 4.704 -0.312 RESID 112 (C): C 173.923 173.923 175.472 -1.549 RESID 112 (C): CA 60.255 60.255 58.609 1.646 RESID 112 (C): CB 31.434 31.434 28.007 3.427 RESID 112 (C): H 7.439 7.439 7.121 0.318 RESID 113 (F): N 126.150 126.150 125.211 0.939 RESID 113 (F): HA 4.081 4.081 4.262 -0.181 RESID 113 (F): C 172.777 172.777 173.940 -1.163 RESID 113 (F): CA 57.131 57.131 57.270 -0.139 RESID 113 (F): CB 36.809 36.809 37.747 -0.938 RESID 113 (F): H 7.467 7.467 8.571 -1.104 RESID 114 (T): N 112.302 112.302 117.065 -4.763 RESID 114 (T): HA 4.577 4.577 5.171 -0.594 RESID 114 (T): C 172.592 172.592 173.445 -0.853 RESID 114 (T): CA 57.922 57.922 59.672 -1.750 RESID 114 (T): CB 72.187 72.187 71.984 0.203 RESID 114 (T): H 6.895 6.895 7.725 -0.830 RESID 115 (C): N 121.388 121.388 117.475 3.913 RESID 115 (C): HA 3.790 3.790 4.675 -0.885 RESID 115 (C): C 177.309 177.309 176.530 0.779 RESID 115 (C): CA 59.284 59.284 56.442 2.842 RESID 115 (C): CB 31.621 31.621 29.733 1.888 RESID 115 (C): H 7.981 7.981 8.164 -0.183 RESID 116 (S): N 127.333 127.333 117.840 9.493 RESID 116 (S): HA 4.066 4.066 4.392 -0.326 RESID 116 (S): C 174.522 174.522 175.316 -0.794 RESID 116 (S): CA 61.507 61.507 61.128 0.379 RESID 116 (S): CB 63.619 63.619 62.863 0.756 RESID 116 (S): H 9.064 9.064 8.478 0.586 RESID 117 (T): N 121.020 121.020 116.713 4.307 RESID 117 (T): HA 4.384 4.384 4.439 -0.055 RESID 117 (T): C 174.713 174.713 175.235 -0.522 RESID 117 (T): CA 65.378 65.378 64.603 0.775 RESID 117 (T): CB 69.656 69.656 69.440 0.216 RESID 117 (T): H 8.939 8.939 8.331 0.608 RESID 118 (C): N 120.215 120.215 116.331 3.884 RESID 118 (C): HA 4.348 4.348 4.928 -0.580 RESID 118 (C): C 176.041 176.041 174.118 1.923 RESID 118 (C): CA 59.487 59.487 58.011 1.476 RESID 118 (C): CB 29.824 29.824 29.516 0.308 RESID 118 (C): H 8.180 8.180 7.749 0.431 RESID 119 (R): N 114.664 114.664 118.352 -3.688 RESID 119 (R): HA 4.111 4.111 4.086 0.025 RESID 119 (R): C 174.910 174.910 174.809 0.101 RESID 119 (R): CA 57.573 57.573 56.430 1.143 RESID 119 (R): CB 26.358 26.358 27.458 -1.100 RESID 119 (R): H 7.545 7.545 8.082 -0.537 RESID 120 (N): N 118.962 118.962 118.693 0.269 RESID 120 (N): HA 4.752 4.752 4.567 0.185 RESID 120 (N): C 175.950 175.950 175.281 0.669 RESID 120 (N): CA 53.504 53.504 53.028 0.476 RESID 120 (N): CB 39.298 39.298 39.362 -0.064 RESID 120 (N): H 8.232 8.232 8.044 0.188 RESID 121 (R): N 122.104 122.104 126.023 -3.919 RESID 121 (R): HA 3.985 3.985 4.479 -0.494 RESID 121 (R): C 175.638 175.638 176.023 -0.385 RESID 121 (R): CA 57.184 57.184 55.729 1.455 RESID 121 (R): CB 30.567 30.567 29.782 0.785 RESID 121 (R): H 8.603 8.603 8.531 0.071 RESID 122 (L): N 127.225 127.225 126.972 0.253 RESID 122 (L): HA 4.529 4.529 4.218 0.311 RESID 122 (L): C 175.345 175.345 174.962 0.383 RESID 122 (L): CA 53.827 53.827 55.461 -1.634 RESID 122 (L): CB 41.572 41.572 42.056 -0.484 RESID 122 (L): H 8.094 8.094 7.916 0.178 RESID 123 (V): N 121.030 121.030 121.361 -0.331 RESID 123 (V): HA 4.475 4.475 4.469 0.006 RESID 123 (V): C 173.190 173.190 173.785 -0.595 RESID 123 (V): CA 59.031 59.031 58.997 0.034 RESID 123 (V): CB 31.454 31.454 35.548 -4.094 RESID 123 (V): H 8.416 8.416 8.070 0.346 RESID 124 (P): HA 3.640 3.640 4.387 -0.747 RESID 124 (P): C 177.425 177.425 177.152 0.273 RESID 124 (P): CA 64.032 64.032 63.846 0.186 RESID 124 (P): CB 31.235 31.235 30.706 0.529 RESID 125 (G): N 113.120 113.120 113.064 0.056 RESID 125 (G): C 174.384 174.384 173.874 0.510 RESID 125 (G): CA 45.103 45.103 44.804 0.299 RESID 125 (G): H 8.574 8.574 8.569 0.005 RESID 126 (D): N 122.488 122.488 121.782 0.706 RESID 126 (D): HA 4.723 4.723 4.962 -0.239 RESID 126 (D): C 176.558 176.558 174.780 1.778 RESID 126 (D): CA 54.324 54.324 53.230 1.094 RESID 126 (D): CB 41.602 41.602 43.568 -1.966 RESID 126 (D): H 8.476 8.476 8.133 0.343 RESID 127 (R): N 122.074 122.074 118.830 3.244 RESID 127 (R): HA 5.047 5.047 5.010 0.037 RESID 127 (R): C 175.671 175.671 175.692 -0.021 RESID 127 (R): CA 55.559 55.559 55.843 -0.284 RESID 127 (R): CB 30.862 30.862 31.985 -1.123 RESID 127 (R): H 8.697 8.697 8.841 -0.144 RESID 128 (F): N 120.179 120.179 119.424 0.755 RESID 128 (F): HA 5.194 5.194 5.005 0.189 RESID 128 (F): C 171.304 171.304 172.759 -1.455 RESID 128 (F): CA 55.427 55.427 56.315 -0.888 RESID 128 (F): CB 43.513 43.513 42.302 1.211 RESID 128 (F): H 8.869 8.869 9.099 -0.230 RESID 129 (H): N 118.586 118.586 116.223 2.363 RESID 129 (H): HA 4.681 4.681 4.469 0.212 RESID 129 (H): C 173.764 173.764 172.783 0.981 RESID 129 (H): CA 54.810 54.810 54.737 0.073 RESID 129 (H): CB 34.983 34.983 34.796 0.187 RESID 129 (H): H 9.292 9.292 8.884 0.408 RESID 130 (Y): N 125.995 125.995 126.613 -0.618 RESID 130 (Y): HA 5.719 5.719 5.426 0.293 RESID 130 (Y): C 174.625 174.625 174.399 0.226 RESID 130 (Y): CA 56.182 56.182 56.869 -0.687 RESID 130 (Y): CB 40.279 40.279 39.340 0.938 RESID 130 (Y): H 8.865 8.865 8.603 0.262 RESID 131 (I): N 126.610 126.610 128.964 -2.354 RESID 131 (I): HA 4.323 4.323 4.247 0.076 RESID 131 (I): C 175.516 175.516 175.155 0.361 RESID 131 (I): CA 59.727 59.727 60.379 -0.652 RESID 131 (I): CB 41.170 41.170 38.699 2.471 RESID 131 (I): H 8.889 8.889 8.765 0.124 RESID 132 (N): N 126.614 126.614 126.452 0.162 RESID 132 (N): HA 4.361 4.361 4.367 -0.006 RESID 132 (N): C 175.421 175.421 174.767 0.654 RESID 132 (N): CA 53.933 53.933 53.726 0.207 RESID 132 (N): CB 37.340 37.340 38.251 -0.911 RESID 132 (N): H 9.375 9.375 9.170 0.205 RESID 133 (G): N 102.667 102.667 103.212 -0.545 RESID 133 (G): C 173.969 173.969 172.825 1.144 RESID 133 (G): CA 45.395 45.395 44.502 0.893 RESID 133 (G): H 7.417 7.417 7.621 -0.204 RESID 134 (S): N 117.123 117.123 114.280 2.843 RESID 134 (S): HA 4.743 4.743 4.531 0.212 RESID 134 (S): C 170.825 170.825 172.728 -1.903 RESID 134 (S): CA 57.754 57.754 57.153 0.601 RESID 134 (S): CB 66.060 66.060 65.901 0.159 RESID 134 (S): H 7.639 7.639 7.051 0.588 RESID 135 (L): N 122.242 122.242 124.150 -1.908 RESID 135 (L): HA 5.214 5.214 5.102 0.112 RESID 135 (L): C 177.735 177.735 175.415 2.320 RESID 135 (L): CA 53.429 53.429 54.205 -0.776 RESID 135 (L): CB 44.685 44.685 42.711 1.974 RESID 135 (L): H 8.236 8.236 8.580 -0.344 RESID 136 (F): N 118.689 118.689 120.524 -1.835 RESID 136 (F): HA 5.990 5.990 5.028 0.962 RESID 136 (F): C 175.971 175.971 175.080 0.891 RESID 136 (F): CA 56.904 56.904 56.517 0.387 RESID 136 (F): CB 44.329 44.329 43.303 1.026 RESID 136 (F): H 9.221 9.221 9.014 0.207 RESID 137 (C): N 121.328 121.328 118.450 2.878 RESID 137 (C): HA 4.966 4.966 5.112 -0.146 RESID 137 (C): C 175.030 175.030 175.481 -0.451 RESID 137 (C): CA 57.553 57.553 56.091 1.462 RESID 137 (C): CB 30.225 30.225 31.044 -0.819 RESID 137 (C): H 9.716 9.716 9.096 0.620 RESID 138 (E): N 118.055 118.055 118.354 -0.299 RESID 138 (E): HA 4.143 4.143 4.144 -0.001 RESID 138 (E): C 178.535 178.535 177.610 0.925 RESID 138 (E): CA 59.569 59.569 58.419 1.150 RESID 138 (E): CB 29.895 29.895 29.637 0.258 RESID 138 (E): H 8.476 8.476 8.804 -0.328 RESID 139 (H): N 117.190 117.190 120.367 -3.177 RESID 139 (H): HA 4.430 4.430 4.505 -0.075 RESID 139 (H): C 175.584 175.584 176.207 -0.623 RESID 139 (H): CA 58.130 58.130 57.697 0.433 RESID 139 (H): CB 28.946 28.946 30.618 -1.672 RESID 139 (H): H 8.365 8.365 7.983 0.382 RESID 140 (D): N 118.373 118.373 117.270 1.103 RESID 140 (D): HA 4.956 4.956 4.505 0.451 RESID 140 (D): C 174.258 174.258 175.502 -1.244 RESID 140 (D): CA 54.319 54.319 53.224 1.095 RESID 140 (D): CB 42.317 42.317 40.796 1.521 RESID 140 (D): H 8.082 8.082 7.825 0.257 RESID 141 (R): N 121.880 121.880 121.127 0.753 RESID 141 (R): HA 3.616 3.616 4.021 -0.405 RESID 141 (R): C 173.939 173.939 174.266 -0.327 RESID 141 (R): CA 54.722 54.722 55.804 -1.082 RESID 141 (R): CB 29.423 29.423 30.170 -0.747 RESID 141 (R): H 7.120 7.120 7.790 -0.670 RESID 142 (P): HA 4.250 4.250 4.409 -0.159 RESID 142 (P): C 176.688 176.688 175.719 0.969 RESID 142 (P): CA 62.699 62.699 62.118 0.581 RESID 142 (P): CB 31.249 31.249 31.677 -0.428 RESID 143 (T): N 115.472 115.472 118.844 -3.372 RESID 143 (T): HA 3.924 3.924 4.059 -0.135 RESID 143 (T): C 174.890 174.890 176.077 -1.187 RESID 143 (T): CA 63.099 63.099 64.315 -1.216 RESID 143 (T): CB 69.197 69.197 68.657 0.539 RESID 143 (T): H 8.015 8.015 8.181 -0.166 RESID 144 (A): N 124.502 124.502 123.484 1.018 RESID 144 (A): HA 4.200 4.200 4.146 0.054 RESID 144 (A): C 177.656 177.656 178.458 -0.802 RESID 144 (A): CA 52.807 52.807 54.008 -1.201 RESID 144 (A): CB 19.005 19.005 18.775 0.230 RESID 144 (A): H 8.130 8.130 7.774 0.356 RESID 145 (L): N 119.506 119.506 119.574 -0.068 RESID 145 (L): HA 4.276 4.276 4.364 -0.088 RESID 145 (L): C 177.574 177.574 175.084 2.490 RESID 145 (L): CA 55.067 55.067 54.426 0.641 RESID 145 (L): CB 42.231 42.231 41.341 0.890 RESID 145 (L): H 7.897 7.897 7.837 0.060 RESID 146 (I): N 120.683 120.683 122.261 -1.578 RESID 146 (I): HA 4.055 4.055 4.135 -0.080 RESID 146 (I): C 176.259 176.259 174.915 1.344 RESID 146 (I): CA 61.486 61.486 60.206 1.280 RESID 146 (I): CB 38.629 38.629 40.401 -1.772 RESID 146 (I): H 7.842 7.842 7.756 0.086 RESID 405 (A): N 133.214 133.214 128.161 5.053 RESID 405 (A): HA 4.471 4.471 4.045 0.426 RESID 405 (A): CA 50.818 50.818 51.748 -0.930 RESID 405 (A): CB 17.047 17.047 18.495 -1.448 RESID 405 (A): H 9.651 9.651 8.537 1.114 RESID 406 (P): HA 4.587 4.587 4.328 0.259 RESID 406 (P): C 174.175 174.175 176.857 -2.682 RESID 406 (P): CA 61.942 61.942 64.943 -3.001 RESID 406 (P): CB 32.989 32.989 32.121 0.868 RESID 407 (F): N 113.077 113.077 111.915 1.162 RESID 407 (F): HA 4.504 4.504 4.595 -0.091 RESID 407 (F): C 174.954 174.954 172.853 2.101 RESID 407 (F): CA 57.263 57.263 56.292 0.971 RESID 407 (F): CB 38.318 38.318 40.922 -2.604 RESID 407 (F): H 7.899 7.899 7.780 0.119 RESID 408 (P): HA 4.753 4.753 4.925 -0.172 RESID 408 (P): C 175.865 175.865 175.528 0.337 RESID 408 (P): CA 62.926 62.926 62.198 0.728 RESID 408 (P): CB 33.457 33.457 32.302 1.155 RESID 409 (E): N 119.349 119.349 123.792 -4.443 RESID 409 (E): HA 4.723 4.723 4.577 0.146 RESID 409 (E): C 174.291 174.291 175.226 -0.935 RESID 409 (E): CA 54.180 54.180 55.013 -0.833 RESID 409 (E): CB 34.429 34.429 33.858 0.570 RESID 409 (E): H 8.813 8.813 8.663 0.150 RESID 410 (A): N 124.017 124.017 124.002 0.015 RESID 410 (A): HA 4.331 4.331 4.507 -0.176 RESID 410 (A): C 178.181 178.181 176.916 1.265 RESID 410 (A): CA 52.241 52.241 53.023 -0.782 RESID 410 (A): CB 19.102 19.102 18.789 0.313 RESID 410 (A): H 8.562 8.562 8.484 0.078 RESID 411 (A): N 124.837 124.837 127.588 -2.751 RESID 411 (A): HA 3.929 3.929 4.308 -0.379 RESID 411 (A): C 178.042 178.042 176.652 1.390 RESID 411 (A): CA 54.247 54.247 53.612 0.635 RESID 411 (A): CB 18.730 18.730 19.247 -0.517 RESID 411 (A): H 8.475 8.475 8.477 -0.002 RESID 412 (L): N 119.893 119.893 120.792 -0.899 RESID 412 (L): HA 4.708 4.708 4.699 0.009 RESID 412 (L): C 174.281 174.281 174.213 0.068 RESID 412 (L): CA 52.130 52.130 52.280 -0.150 RESID 412 (L): CB 42.645 42.645 44.265 -1.620 RESID 412 (L): H 8.075 8.075 7.893 0.182 RESID 413 (P): HA 4.453 4.453 4.565 -0.112 RESID 413 (P): C 177.094 177.094 176.126 0.968 RESID 413 (P): CA 63.001 63.001 62.872 0.129 RESID 413 (P): CB 32.179 32.179 32.103 0.076 RESID 414 (T): N 114.256 114.256 115.954 -1.698 RESID 414 (T): HA 4.294 4.294 4.572 -0.278 RESID 414 (T): C 174.480 174.480 174.381 0.099 RESID 414 (T): CA 61.757 61.757 60.708 1.049 RESID 414 (T): CB 69.712 69.712 71.581 -1.869 RESID 414 (T): H 8.177 8.177 7.951 0.226 RESID 415 (S): N 117.918 117.918 115.410 2.508 RESID 415 (S): HA 4.424 4.424 4.160 0.264 RESID 415 (S): C 173.689 173.689 173.755 -0.066 RESID 415 (S): CA 58.072 58.072 60.482 -2.410 RESID 415 (S): CB 63.852 63.852 62.474 1.379 RESID 415 (S): H 8.193 8.193 8.682 -0.489 RESID 416 (H): N 121.537 121.537 122.631 -1.094 RESID 416 (H): HA 4.942 4.942 4.771 0.171 RESID 416 (H): C 172.547 172.547 173.594 -1.047 RESID 416 (H): CA 53.702 53.702 53.570 0.132 RESID 416 (H): CB 29.462 29.462 31.144 -1.682 RESID 416 (H): H 8.373 8.373 8.423 -0.050 RESID 417 (P): HA 4.421 4.421 4.405 0.016 RESID 417 (P): C 176.060 176.060 177.092 -1.032 RESID 417 (P): CA 63.448 63.448 63.407 0.041 RESID 417 (P): CB 32.159 32.159 32.150 0.009 RESID 902 (G): N 108.524 108.524 109.494 -0.970 RESID 902 (G): CA 45.359 45.359 44.690 0.669 RESID 902 (G): H 8.196 8.196 8.330 -0.134 RESID 903 (S): N 115.821 115.821 119.777 -3.956 RESID 903 (S): HA 4.403 4.403 4.676 -0.273 RESID 903 (S): CA 58.602 58.602 58.055 0.547 RESID 903 (S): CB 63.762 63.762 64.128 -0.366 RESID 903 (S): H 8.354 8.354 9.032 -0.678 RESID 904 (G): N 110.847 110.847 110.382 0.465 RESID 904 (G): C 174.889 174.889 173.690 1.199 RESID 904 (G): CA 45.594 45.594 44.790 0.804 RESID 904 (G): H 8.558 8.558 7.608 0.950 RESID 905 (G): N 108.922 108.922 112.601 -3.679 RESID 905 (G): C 174.452 174.452 174.692 -0.240 RESID 905 (G): CA 45.549 45.549 44.550 0.999 RESID 905 (G): H 8.307 8.307 8.514 -0.207 RESID 906 (S): N 115.224 115.224 117.293 -2.069 RESID 906 (S): HA 4.552 4.552 4.639 -0.087 RESID 906 (S): C 175.108 175.108 174.129 0.979 RESID 906 (S): CA 58.647 58.647 58.646 0.001 RESID 906 (S): CB 64.091 64.091 64.724 -0.632 RESID 906 (S): H 8.362 8.362 7.907 0.456 RESID 907 (G): N 110.875 110.875 109.802 1.073 RESID 907 (G): C 173.335 173.335 173.841 -0.506 RESID 907 (G): CA 45.010 45.010 44.920 0.090 RESID 907 (G): H 8.437 8.437 8.360 0.077 N HA C CA CB H RESID 79 (R): -2.892 -0.398 1.120 -0.140 0.609 -0.484 RESID 80 (L): 10.960 -0.380 1.883 0.977 -1.492 0.777 RESID 81 (F): -2.239 -0.030 0.920 1.350 2.531 0.046 RESID 82 (G): -3.484 ----- 1.099 0.409 ----- 0.197 RESID 83 (N): -1.113 -0.054 1.673 0.614 -1.887 -0.174 RESID 84 (S): 1.355 ----- ----- -0.529 1.894 -0.321 RESID 85 (G): 1.791 ----- 1.006 0.118 ----- 0.144 RESID 86 (A): -2.150 -0.614 -0.652 0.133 -1.473 0.107 RESID 87 (C): 1.377 -0.336 1.961 -0.100 3.526 -0.373 RESID 88 (S): 3.910 -0.321 -0.199 2.885 0.959 0.890 RESID 89 (A): 0.393 0.242 0.069 0.636 1.431 1.467 RESID 90 (C): -0.841 0.320 2.066 -0.105 2.702 0.300 RESID 91 (G): 3.756 ----- 0.395 1.685 ----- -0.345 RESID 92 (Q): 0.653 -0.178 0.814 0.922 -3.400 0.104 RESID 93 (S): -1.715 ----- -1.286 0.722 0.246 0.084 RESID 94 (I): -1.677 -0.012 ----- -1.613 2.033 0.261 RESID 95 (P): ----- -0.169 -0.847 0.740 0.701 ----- RESID 96 (A): -0.433 -0.127 0.112 0.527 0.617 -0.091 RESID 97 (S): -4.471 -0.077 0.208 0.131 0.364 -0.204 RESID 98 (E): 1.545 -0.255 0.678 1.334 0.126 0.253 RESID 99 (L): -4.046 0.094 0.193 0.205 0.315 -0.399 RESID 100 (V): -4.197 0.383 0.612 -0.793 2.393 0.341 RESID 101 (M): -6.980 -0.018 0.247 -2.499 0.644 -0.463 RESID 102 (R): -4.259 0.695 -0.597 -0.196 1.592 -0.084 RESID 103 (A): -6.507 0.139 -1.118 -1.657 2.073 -0.523 RESID 104 (Q): 5.626 -0.494 -1.582 -0.171 -3.482 1.814 RESID 105 (G): -2.463 ----- -2.027 0.168 ----- -0.312 RESID 106 (N): 1.486 0.012 0.104 -1.252 1.321 0.445 RESID 107 (V): 1.769 0.393 -0.772 0.636 1.870 0.780 RESID 108 (Y): -0.085 1.064 2.578 0.020 0.504 0.502 RESID 109 (H): 2.759 -0.007 1.735 3.507 -0.410 -0.147 RESID 110 (L): 4.581 -0.194 2.283 1.250 -1.479 -0.269 RESID 111 (K): -1.889 -0.238 0.822 0.318 -0.030 0.019 RESID 112 (C): 1.163 -0.312 -1.549 1.646 3.427 0.318 RESID 113 (F): 0.939 -0.181 -1.163 -0.139 -0.938 -1.104 RESID 114 (T): -4.763 -0.594 -0.853 -1.750 0.203 -0.830 RESID 115 (C): 3.913 -0.885 0.779 2.842 1.888 -0.183 RESID 116 (S): 9.493 -0.326 -0.794 0.379 0.756 0.586 RESID 117 (T): 4.307 -0.055 -0.522 0.775 0.216 0.608 RESID 118 (C): 3.884 -0.580 1.923 1.476 0.308 0.431 RESID 119 (R): -3.688 0.025 0.101 1.143 -1.100 -0.537 RESID 120 (N): 0.269 0.185 0.669 0.476 -0.064 0.188 RESID 121 (R): -3.919 -0.494 -0.385 1.455 0.785 0.071 RESID 122 (L): 0.253 0.311 0.383 -1.634 -0.484 0.178 RESID 123 (V): -0.331 0.006 -0.595 0.034 -4.094 0.346 RESID 124 (P): ----- -0.747 0.273 0.186 0.529 ----- RESID 125 (G): 0.056 ----- 0.510 0.299 ----- 0.005 RESID 126 (D): 0.706 -0.239 1.778 1.094 -1.966 0.343 RESID 127 (R): 3.244 0.037 -0.021 -0.284 -1.123 -0.144 RESID 128 (F): 0.755 0.189 -1.455 -0.888 1.211 -0.230 RESID 129 (H): 2.363 0.212 0.981 0.073 0.187 0.408 RESID 130 (Y): -0.618 0.293 0.226 -0.687 0.938 0.262 RESID 131 (I): -2.354 0.076 0.361 -0.652 2.471 0.124 RESID 132 (N): 0.162 -0.006 0.654 0.207 -0.911 0.205 RESID 133 (G): -0.545 ----- 1.144 0.893 ----- -0.204 RESID 134 (S): 2.843 0.212 -1.903 0.601 0.159 0.588 RESID 135 (L): -1.908 0.112 2.320 -0.776 1.974 -0.344 RESID 136 (F): -1.835 0.962 0.891 0.387 1.026 0.207 RESID 137 (C): 2.878 -0.146 -0.451 1.462 -0.819 0.620 RESID 138 (E): -0.299 -0.001 0.925 1.150 0.258 -0.328 RESID 139 (H): -3.177 -0.075 -0.623 0.433 -1.672 0.382 RESID 140 (D): 1.103 0.451 -1.244 1.095 1.521 0.257 RESID 141 (R): 0.753 -0.405 -0.327 -1.082 -0.747 -0.670 RESID 142 (P): ----- -0.159 0.969 0.581 -0.428 ----- RESID 143 (T): -3.372 -0.135 -1.187 -1.216 0.539 -0.166 RESID 144 (A): 1.018 0.054 -0.802 -1.201 0.230 0.356 RESID 145 (L): -0.068 -0.088 2.490 0.641 0.890 0.060 RESID 146 (I): -1.578 -0.080 1.344 1.280 -1.772 0.086 RESID 405 (A): 5.053 0.426 ----- -0.930 -1.448 1.114 RESID 406 (P): ----- 0.259 -2.682 -3.001 0.868 ----- RESID 407 (F): 1.162 -0.091 2.101 0.971 -2.604 0.119 RESID 408 (P): ----- -0.172 0.337 0.728 1.155 ----- RESID 409 (E): -4.443 0.146 -0.935 -0.833 0.570 0.150 RESID 410 (A): 0.015 -0.176 1.265 -0.782 0.313 0.078 RESID 411 (A): -2.751 -0.379 1.390 0.635 -0.517 -0.002 RESID 412 (L): -0.899 0.009 0.068 -0.150 -1.620 0.182 RESID 413 (P): ----- -0.112 0.968 0.129 0.076 ----- RESID 414 (T): -1.698 -0.278 0.099 1.049 -1.869 0.226 RESID 415 (S): 2.508 0.264 -0.066 -2.410 1.379 -0.489 RESID 416 (H): -1.094 0.171 -1.047 0.132 -1.682 -0.050 RESID 417 (P): ----- 0.016 -1.032 0.041 0.009 ----- RESID 902 (G): -0.970 ----- ----- 0.669 ----- -0.134 RESID 903 (S): -3.956 -0.273 ----- 0.547 -0.366 -0.678 RESID 904 (G): 0.465 ----- 1.199 0.804 ----- 0.950 RESID 905 (G): -3.679 ----- -0.240 0.999 ----- -0.207 RESID 906 (S): -2.069 -0.087 0.979 0.001 -0.632 0.456 RESID 907 (G): 1.073 ----- -0.506 0.090 ----- 0.077 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 81 Average Difference: 0.053 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 94 Average Difference: 0.025 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 83 Average Difference: -0.259 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 88 Average Difference: -0.205 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 78 Average Difference: -0.145 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 81 Average Difference: -0.104 +/- 0.476 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 122.367 2.048 RESID 78 (I): HA 4.042 4.042 4.338 -0.296 RESID 78 (I): C 175.260 175.260 175.709 -0.449 RESID 78 (I): CA 60.727 60.727 60.406 0.322 RESID 78 (I): CB 38.922 38.922 35.706 3.216 RESID 78 (I): H 8.025 8.025 7.979 0.046 RESID 79 (R): N 125.999 125.999 125.904 0.095 RESID 79 (R): HA 4.215 4.215 4.514 -0.299 RESID 79 (R): C 175.494 175.494 175.158 0.336 RESID 79 (R): CA 55.856 55.856 55.626 0.230 RESID 79 (R): CB 30.774 30.774 31.532 -0.758 RESID 79 (R): H 8.249 8.249 8.508 -0.259 RESID 80 (L): N 124.427 124.427 114.796 9.631 RESID 80 (L): HA 4.292 4.292 4.871 -0.579 RESID 80 (L): C 176.785 176.785 175.685 1.100 RESID 80 (L): CA 54.820 54.820 53.834 0.986 RESID 80 (L): CB 42.520 42.520 43.502 -0.982 RESID 80 (L): H 8.190 8.190 7.520 0.670 RESID 81 (F): N 120.462 120.462 121.961 -1.499 RESID 81 (F): HA 4.624 4.624 4.306 0.318 RESID 81 (F): C 176.212 176.212 177.255 -1.043 RESID 81 (F): CA 57.570 57.570 60.364 -2.793 RESID 81 (F): CB 39.802 39.802 38.745 1.057 RESID 81 (F): H 8.244 8.244 9.210 -0.966 RESID 82 (G): N 110.003 110.003 105.128 4.875 RESID 82 (G): C 173.730 173.730 173.533 0.197 RESID 82 (G): CA 45.415 45.415 43.940 1.475 RESID 82 (G): H 8.351 8.351 7.771 0.580 RESID 83 (N): N 118.840 118.840 123.942 -5.102 RESID 83 (N): HA 4.794 4.794 4.568 0.226 RESID 83 (N): C 175.312 175.312 174.731 0.581 RESID 83 (N): CA 52.996 52.996 53.729 -0.733 RESID 83 (N): CB 39.137 39.137 37.864 1.273 RESID 83 (N): H 8.325 8.325 9.012 -0.687 RESID 84 (S): N 116.555 116.555 118.978 -2.423 RESID 84 (S): CA 58.823 58.823 58.646 0.177 RESID 84 (S): CB 63.887 63.887 65.199 -1.312 RESID 84 (S): H 8.463 8.463 8.595 -0.132 RESID 85 (G): N 109.826 109.826 109.581 0.245 RESID 85 (G): C 172.709 172.709 171.879 0.830 RESID 85 (G): CA 45.153 45.153 45.041 0.112 RESID 85 (G): H 8.341 8.341 7.581 0.760 RESID 86 (A): N 122.100 122.100 120.809 1.291 RESID 86 (A): HA 4.447 4.447 4.547 -0.100 RESID 86 (A): C 175.383 175.383 175.267 0.116 RESID 86 (A): CA 50.523 50.523 51.284 -0.761 RESID 86 (A): CB 20.712 20.712 21.189 -0.477 RESID 86 (A): H 7.703 7.703 7.880 -0.177 RESID 87 (C): N 121.922 121.922 119.545 2.377 RESID 87 (C): HA 4.197 4.197 5.091 -0.894 RESID 87 (C): C 178.454 178.454 175.879 2.575 RESID 87 (C): CA 58.515 58.515 56.656 1.859 RESID 87 (C): CB 31.600 31.600 29.263 2.337 RESID 87 (C): H 7.968 7.968 8.791 -0.823 RESID 88 (S): N 126.804 126.804 120.092 6.712 RESID 88 (S): HA 4.174 4.174 4.496 -0.322 RESID 88 (S): C 173.647 173.647 174.329 -0.682 RESID 88 (S): CA 62.158 62.158 59.483 2.675 RESID 88 (S): CB 63.401 63.401 62.209 1.192 RESID 88 (S): H 9.202 9.202 8.418 0.784 RESID 89 (A): N 123.763 123.763 123.397 0.366 RESID 89 (A): HA 4.836 4.836 4.663 0.173 RESID 89 (A): C 178.007 178.007 178.110 -0.103 RESID 89 (A): CA 53.933 53.933 53.859 0.073 RESID 89 (A): CB 21.245 21.245 19.784 1.461 RESID 89 (A): H 8.964 8.964 7.745 1.219 RESID 90 (C): N 115.099 115.099 114.611 0.488 RESID 90 (C): HA 5.032 5.032 4.657 0.375 RESID 90 (C): C 177.164 177.164 176.383 0.781 RESID 90 (C): CA 58.754 58.754 59.161 -0.407 RESID 90 (C): CB 31.688 31.688 28.441 3.247 RESID 90 (C): H 8.078 8.078 7.844 0.234 RESID 91 (G): N 112.869 112.869 108.210 4.659 RESID 91 (G): C 173.725 173.725 173.873 -0.148 RESID 91 (G): CA 46.303 46.303 44.608 1.695 RESID 91 (G): H 7.996 7.996 8.262 -0.266 RESID 92 (Q): N 119.848 119.848 121.838 -1.990 RESID 92 (Q): HA 4.575 4.575 4.351 0.224 RESID 92 (Q): C 176.015 176.015 175.776 0.239 RESID 92 (Q): CA 54.954 54.954 54.688 0.266 RESID 92 (Q): CB 30.026 30.026 29.158 0.868 RESID 92 (Q): H 8.341 8.341 7.826 0.515 RESID 93 (S): N 116.734 116.734 120.464 -3.730 RESID 93 (S): C 173.776 173.776 174.319 -0.543 RESID 93 (S): CA 59.491 59.491 58.502 0.989 RESID 93 (S): CB 63.707 63.707 63.121 0.586 RESID 93 (S): H 8.656 8.656 8.451 0.205 RESID 94 (I): N 126.045 126.045 127.086 -1.041 RESID 94 (I): HA 4.342 4.342 4.287 0.055 RESID 94 (I): CA 58.525 58.525 60.038 -1.513 RESID 94 (I): CB 39.907 39.907 37.308 2.599 RESID 94 (I): H 8.281 8.281 8.120 0.161 RESID 95 (P): HA 4.473 4.473 4.571 -0.098 RESID 95 (P): C 176.605 176.605 177.772 -1.167 RESID 95 (P): CA 62.852 62.852 62.145 0.708 RESID 95 (P): CB 32.791 32.791 32.142 0.649 RESID 96 (A): N 122.591 122.591 122.624 -0.033 RESID 96 (A): HA 4.000 4.000 4.175 -0.175 RESID 96 (A): C 177.763 177.763 177.006 0.757 RESID 96 (A): CA 54.605 54.605 54.061 0.544 RESID 96 (A): CB 19.106 19.106 18.245 0.861 RESID 96 (A): H 8.400 8.400 8.627 -0.227 RESID 97 (S): N 107.288 107.288 111.473 -4.185 RESID 97 (S): HA 4.270 4.270 4.645 -0.375 RESID 97 (S): C 174.625 174.625 173.823 0.802 RESID 97 (S): CA 58.532 58.532 57.842 0.690 RESID 97 (S): CB 63.538 63.538 63.461 0.077 RESID 97 (S): H 7.796 7.796 7.813 -0.017 RESID 98 (E): N 124.231 124.231 122.933 1.298 RESID 98 (E): HA 4.257 4.257 4.546 -0.289 RESID 98 (E): C 175.476 175.476 174.347 1.129 RESID 98 (E): CA 56.521 56.521 56.043 0.478 RESID 98 (E): CB 31.081 31.081 31.775 -0.694 RESID 98 (E): H 7.649 7.649 7.615 0.034 RESID 99 (L): N 122.696 122.696 124.510 -1.814 RESID 99 (L): HA 4.505 4.505 4.716 -0.211 RESID 99 (L): C 176.253 176.253 175.703 0.550 RESID 99 (L): CA 54.635 54.635 53.845 0.790 RESID 99 (L): CB 42.967 42.967 44.531 -1.564 RESID 99 (L): H 8.250 8.250 8.563 -0.313 RESID 100 (V): N 112.933 112.933 118.322 -5.389 RESID 100 (V): HA 4.903 4.903 4.626 0.277 RESID 100 (V): C 175.544 175.544 174.605 0.939 RESID 100 (V): CA 58.747 58.747 59.474 -0.727 RESID 100 (V): CB 35.898 35.898 33.952 1.946 RESID 100 (V): H 8.934 8.934 9.120 -0.186 RESID 101 (M): N 116.964 116.964 123.865 -6.901 RESID 101 (M): HA 4.676 4.676 4.585 0.091 RESID 101 (M): C 175.197 175.197 174.933 0.264 RESID 101 (M): CA 52.397 52.397 54.446 -2.049 RESID 101 (M): CB 34.490 34.490 33.299 1.191 RESID 101 (M): H 8.299 8.299 8.908 -0.609 RESID 102 (R): N 122.278 122.278 125.313 -3.035 RESID 102 (R): HA 5.154 5.154 4.497 0.657 RESID 102 (R): C 175.008 175.008 175.432 -0.424 RESID 102 (R): CA 54.850 54.850 54.985 -0.135 RESID 102 (R): CB 32.335 32.335 29.147 3.188 RESID 102 (R): H 8.112 8.112 8.442 -0.330 RESID 103 (A): N 123.373 123.373 127.258 -3.885 RESID 103 (A): HA 4.599 4.599 4.257 0.342 RESID 103 (A): C 176.137 176.137 177.592 -1.455 RESID 103 (A): CA 52.049 52.049 53.358 -1.309 RESID 103 (A): CB 21.835 21.835 19.669 2.166 RESID 103 (A): H 8.129 8.129 8.505 -0.376 RESID 104 (Q): N 120.352 120.352 115.871 4.481 RESID 104 (Q): HA 3.802 3.802 4.515 -0.713 RESID 104 (Q): C 175.032 175.032 176.291 -1.259 RESID 104 (Q): CA 56.385 56.385 55.386 0.999 RESID 104 (Q): CB 25.801 25.801 30.430 -4.629 RESID 104 (Q): H 9.312 9.312 7.658 1.654 RESID 105 (G): N 105.580 105.580 107.884 -2.304 RESID 105 (G): C 173.414 173.414 173.885 -0.471 RESID 105 (G): CA 45.475 45.475 44.831 0.644 RESID 105 (G): H 8.493 8.493 8.510 -0.017 RESID 106 (N): N 120.347 120.347 118.389 1.958 RESID 106 (N): HA 4.820 4.820 4.737 0.083 RESID 106 (N): C 174.060 174.060 173.568 0.492 RESID 106 (N): CA 51.777 51.777 52.212 -0.435 RESID 106 (N): CB 41.604 41.604 40.854 0.750 RESID 106 (N): H 8.085 8.085 7.543 0.542 RESID 107 (V): N 118.992 118.992 118.868 0.124 RESID 107 (V): HA 4.774 4.774 4.351 0.423 RESID 107 (V): C 173.066 173.066 173.809 -0.743 RESID 107 (V): CA 60.576 60.576 60.471 0.105 RESID 107 (V): CB 34.475 34.475 32.895 1.580 RESID 107 (V): H 8.207 8.207 8.162 0.045 RESID 108 (Y): N 121.397 121.397 120.853 0.544 RESID 108 (Y): HA 5.930 5.930 4.770 1.160 RESID 108 (Y): C 177.709 177.709 175.169 2.540 RESID 108 (Y): CA 56.002 56.002 55.998 0.004 RESID 108 (Y): CB 42.938 42.938 42.509 0.429 RESID 108 (Y): H 8.681 8.681 7.971 0.710 RESID 109 (H): N 120.399 120.399 118.739 1.660 RESID 109 (H): HA 4.757 4.757 4.643 0.114 RESID 109 (H): C 178.297 178.297 176.124 2.173 RESID 109 (H): CA 59.269 59.269 56.813 2.456 RESID 109 (H): CB 31.439 31.439 31.441 -0.002 RESID 109 (H): H 8.681 8.681 8.878 -0.197 RESID 110 (L): N 124.629 124.629 120.396 4.233 RESID 110 (L): HA 3.882 3.882 4.134 -0.252 RESID 110 (L): C 180.956 180.956 177.868 3.088 RESID 110 (L): CA 60.072 60.072 57.690 2.382 RESID 110 (L): CB 40.482 40.482 42.459 -1.977 RESID 110 (L): H 8.924 8.924 8.370 0.554 RESID 111 (K): N 112.542 112.542 116.722 -4.180 RESID 111 (K): HA 3.996 3.996 4.254 -0.258 RESID 111 (K): C 176.711 176.711 176.764 -0.053 RESID 111 (K): CA 57.937 57.937 58.506 -0.569 RESID 111 (K): CB 31.709 31.709 31.690 0.019 RESID 111 (K): H 8.586 8.586 8.340 0.246 RESID 112 (C): N 117.897 117.897 116.238 1.659 RESID 112 (C): HA 4.392 4.392 4.824 -0.432 RESID 112 (C): C 173.923 173.923 175.220 -1.297 RESID 112 (C): CA 60.255 60.255 58.470 1.785 RESID 112 (C): CB 31.434 31.434 26.610 4.824 RESID 112 (C): H 7.439 7.439 7.939 -0.500 RESID 113 (F): N 126.150 126.150 125.268 0.882 RESID 113 (F): HA 4.081 4.081 4.550 -0.469 RESID 113 (F): C 172.777 172.777 173.865 -1.088 RESID 113 (F): CA 57.131 57.131 55.194 1.937 RESID 113 (F): CB 36.809 36.809 37.428 -0.619 RESID 113 (F): H 7.467 7.467 8.158 -0.691 RESID 114 (T): N 112.302 112.302 112.951 -0.649 RESID 114 (T): HA 4.577 4.577 4.937 -0.360 RESID 114 (T): C 172.592 172.592 174.222 -1.630 RESID 114 (T): CA 57.922 57.922 59.573 -1.651 RESID 114 (T): CB 72.187 72.187 71.733 0.454 RESID 114 (T): H 6.895 6.895 7.697 -0.802 RESID 115 (C): N 121.388 121.388 118.571 2.817 RESID 115 (C): HA 3.790 3.790 4.435 -0.645 RESID 115 (C): C 177.309 177.309 176.094 1.215 RESID 115 (C): CA 59.284 59.284 57.863 1.421 RESID 115 (C): CB 31.621 31.621 29.042 2.579 RESID 115 (C): H 7.981 7.981 8.351 -0.370 RESID 116 (S): N 127.333 127.333 117.549 9.784 RESID 116 (S): HA 4.066 4.066 4.553 -0.486 RESID 116 (S): C 174.522 174.522 174.927 -0.405 RESID 116 (S): CA 61.507 61.507 60.001 1.506 RESID 116 (S): CB 63.619 63.619 62.617 1.002 RESID 116 (S): H 9.064 9.064 8.672 0.392 RESID 117 (T): N 121.020 121.020 114.631 6.389 RESID 117 (T): HA 4.384 4.384 4.525 -0.141 RESID 117 (T): C 174.713 174.713 175.409 -0.696 RESID 117 (T): CA 65.378 65.378 63.863 1.515 RESID 117 (T): CB 69.656 69.656 70.006 -0.350 RESID 117 (T): H 8.939 8.939 8.162 0.777 RESID 118 (C): N 120.215 120.215 117.366 2.849 RESID 118 (C): HA 4.348 4.348 4.926 -0.578 RESID 118 (C): C 176.041 176.041 174.215 1.826 RESID 118 (C): CA 59.487 59.487 57.889 1.598 RESID 118 (C): CB 29.824 29.824 29.112 0.712 RESID 118 (C): H 8.180 8.180 7.932 0.248 RESID 119 (R): N 114.664 114.664 118.849 -4.185 RESID 119 (R): HA 4.111 4.111 4.050 0.061 RESID 119 (R): C 174.910 174.910 174.676 0.234 RESID 119 (R): CA 57.573 57.573 56.525 1.048 RESID 119 (R): CB 26.358 26.358 27.924 -1.566 RESID 119 (R): H 7.545 7.545 8.072 -0.527 RESID 120 (N): N 118.962 118.962 118.545 0.417 RESID 120 (N): HA 4.752 4.752 4.644 0.108 RESID 120 (N): C 175.950 175.950 175.048 0.902 RESID 120 (N): CA 53.504 53.504 52.847 0.657 RESID 120 (N): CB 39.298 39.298 39.438 -0.140 RESID 120 (N): H 8.232 8.232 8.016 0.216 RESID 121 (R): N 122.104 122.104 126.555 -4.451 RESID 121 (R): HA 3.985 3.985 4.440 -0.455 RESID 121 (R): C 175.638 175.638 176.133 -0.495 RESID 121 (R): CA 57.184 57.184 55.917 1.266 RESID 121 (R): CB 30.567 30.567 30.549 0.018 RESID 121 (R): H 8.603 8.603 8.654 -0.051 RESID 122 (L): N 127.225 127.225 127.601 -0.376 RESID 122 (L): HA 4.529 4.529 4.321 0.208 RESID 122 (L): C 175.345 175.345 176.045 -0.700 RESID 122 (L): CA 53.827 53.827 55.292 -1.465 RESID 122 (L): CB 41.572 41.572 42.643 -1.071 RESID 122 (L): H 8.094 8.094 8.342 -0.248 RESID 123 (V): N 121.030 121.030 120.100 0.930 RESID 123 (V): HA 4.475 4.475 4.550 -0.075 RESID 123 (V): C 173.190 173.190 173.715 -0.525 RESID 123 (V): CA 59.031 59.031 59.298 -0.267 RESID 123 (V): CB 31.454 31.454 34.674 -3.220 RESID 123 (V): H 8.416 8.416 8.434 -0.018 RESID 124 (P): HA 3.640 3.640 4.306 -0.666 RESID 124 (P): C 177.425 177.425 177.230 0.195 RESID 124 (P): CA 64.032 64.032 63.048 0.984 RESID 124 (P): CB 31.235 31.235 30.231 1.004 RESID 125 (G): N 113.120 113.120 114.271 -1.151 RESID 125 (G): C 174.384 174.384 173.876 0.508 RESID 125 (G): CA 45.103 45.103 44.989 0.114 RESID 125 (G): H 8.574 8.574 8.242 0.332 RESID 126 (D): N 122.488 122.488 121.427 1.061 RESID 126 (D): HA 4.723 4.723 5.017 -0.294 RESID 126 (D): C 176.558 176.558 174.747 1.811 RESID 126 (D): CA 54.324 54.324 52.601 1.723 RESID 126 (D): CB 41.602 41.602 43.509 -1.907 RESID 126 (D): H 8.476 8.476 8.139 0.337 RESID 127 (R): N 122.074 122.074 117.747 4.327 RESID 127 (R): HA 5.047 5.047 5.479 -0.432 RESID 127 (R): C 175.671 175.671 176.199 -0.528 RESID 127 (R): CA 55.559 55.559 56.187 -0.628 RESID 127 (R): CB 30.862 30.862 31.388 -0.526 RESID 127 (R): H 8.697 8.697 8.456 0.241 RESID 128 (F): N 120.179 120.179 119.910 0.269 RESID 128 (F): HA 5.194 5.194 4.906 0.288 RESID 128 (F): C 171.304 171.304 172.631 -1.327 RESID 128 (F): CA 55.427 55.427 56.294 -0.867 RESID 128 (F): CB 43.513 43.513 42.348 1.165 RESID 128 (F): H 8.869 8.869 9.179 -0.310 RESID 129 (H): N 118.586 118.586 119.034 -0.448 RESID 129 (H): HA 4.681 4.681 4.584 0.097 RESID 129 (H): C 173.764 173.764 173.098 0.666 RESID 129 (H): CA 54.810 54.810 54.746 0.064 RESID 129 (H): CB 34.983 34.983 33.852 1.131 RESID 129 (H): H 9.292 9.292 8.696 0.596 RESID 130 (Y): N 125.995 125.995 128.137 -2.142 RESID 130 (Y): HA 5.719 5.719 5.390 0.329 RESID 130 (Y): C 174.625 174.625 174.222 0.403 RESID 130 (Y): CA 56.182 56.182 56.997 -0.815 RESID 130 (Y): CB 40.279 40.279 39.272 1.007 RESID 130 (Y): H 8.865 8.865 8.506 0.359 RESID 131 (I): N 126.610 126.610 126.741 -0.131 RESID 131 (I): HA 4.323 4.323 4.297 0.026 RESID 131 (I): C 175.516 175.516 175.512 0.004 RESID 131 (I): CA 59.727 59.727 60.575 -0.848 RESID 131 (I): CB 41.170 41.170 40.772 0.398 RESID 131 (I): H 8.889 8.889 8.498 0.391 RESID 132 (N): N 126.614 126.614 124.338 2.276 RESID 132 (N): HA 4.361 4.361 4.437 -0.076 RESID 132 (N): C 175.421 175.421 175.525 -0.104 RESID 132 (N): CA 53.933 53.933 53.606 0.327 RESID 132 (N): CB 37.340 37.340 38.508 -1.168 RESID 132 (N): H 9.375 9.375 9.277 0.097 RESID 133 (G): N 102.667 102.667 103.032 -0.365 RESID 133 (G): C 173.969 173.969 173.009 0.960 RESID 133 (G): CA 45.395 45.395 45.174 0.221 RESID 133 (G): H 7.417 7.417 8.309 -0.892 RESID 134 (S): N 117.123 117.123 113.948 3.175 RESID 134 (S): HA 4.743 4.743 4.430 0.313 RESID 134 (S): C 170.825 170.825 172.255 -1.430 RESID 134 (S): CA 57.754 57.754 57.139 0.615 RESID 134 (S): CB 66.060 66.060 66.178 -0.118 RESID 134 (S): H 7.639 7.639 6.701 0.938 RESID 135 (L): N 122.242 122.242 123.255 -1.013 RESID 135 (L): HA 5.214 5.214 5.083 0.131 RESID 135 (L): C 177.735 177.735 175.597 2.138 RESID 135 (L): CA 53.429 53.429 54.144 -0.715 RESID 135 (L): CB 44.685 44.685 43.069 1.616 RESID 135 (L): H 8.236 8.236 7.726 0.510 RESID 136 (F): N 118.689 118.689 120.151 -1.462 RESID 136 (F): HA 5.990 5.990 5.069 0.921 RESID 136 (F): C 175.971 175.971 175.168 0.803 RESID 136 (F): CA 56.904 56.904 56.384 0.520 RESID 136 (F): CB 44.329 44.329 43.132 1.197 RESID 136 (F): H 9.221 9.221 9.123 0.098 RESID 137 (C): N 121.328 121.328 117.638 3.690 RESID 137 (C): HA 4.966 4.966 4.993 -0.027 RESID 137 (C): C 175.030 175.030 175.629 -0.599 RESID 137 (C): CA 57.553 57.553 56.279 1.274 RESID 137 (C): CB 30.225 30.225 31.188 -0.963 RESID 137 (C): H 9.716 9.716 8.768 0.948 RESID 138 (E): N 118.055 118.055 121.537 -3.482 RESID 138 (E): HA 4.143 4.143 4.122 0.021 RESID 138 (E): C 178.535 178.535 176.264 2.271 RESID 138 (E): CA 59.569 59.569 59.402 0.167 RESID 138 (E): CB 29.895 29.895 29.280 0.615 RESID 138 (E): H 8.476 8.476 9.056 -0.580 RESID 139 (H): N 117.190 117.190 118.034 -0.844 RESID 139 (H): HA 4.430 4.430 4.541 -0.111 RESID 139 (H): C 175.584 175.584 175.878 -0.294 RESID 139 (H): CA 58.130 58.130 57.156 0.974 RESID 139 (H): CB 28.946 28.946 30.028 -1.082 RESID 139 (H): H 8.365 8.365 7.843 0.522 RESID 140 (D): N 118.373 118.373 119.404 -1.031 RESID 140 (D): HA 4.956 4.956 4.310 0.646 RESID 140 (D): C 174.258 174.258 176.608 -2.350 RESID 140 (D): CA 54.319 54.319 56.636 -2.317 RESID 140 (D): CB 42.317 42.317 41.406 0.911 RESID 140 (D): H 8.082 8.082 7.884 0.198 RESID 141 (R): N 121.880 121.880 117.685 4.195 RESID 141 (R): HA 3.616 3.616 3.582 0.034 RESID 141 (R): C 173.939 173.939 173.707 0.232 RESID 141 (R): CA 54.722 54.722 55.455 -0.733 RESID 141 (R): CB 29.423 29.423 28.274 1.149 RESID 141 (R): H 7.120 7.120 7.666 -0.546 RESID 142 (P): HA 4.250 4.250 4.047 0.203 RESID 142 (P): C 176.688 176.688 176.279 0.409 RESID 142 (P): CA 62.699 62.699 63.031 -0.332 RESID 142 (P): CB 31.249 31.249 31.538 -0.289 RESID 143 (T): N 115.472 115.472 116.105 -0.633 RESID 143 (T): HA 3.924 3.924 4.339 -0.415 RESID 143 (T): C 174.890 174.890 174.800 0.090 RESID 143 (T): CA 63.099 63.099 62.559 0.540 RESID 143 (T): CB 69.197 69.197 68.623 0.574 RESID 143 (T): H 8.015 8.015 8.037 -0.022 RESID 144 (A): N 124.502 124.502 123.283 1.219 RESID 144 (A): HA 4.200 4.200 4.413 -0.213 RESID 144 (A): C 177.656 177.656 177.358 0.298 RESID 144 (A): CA 52.807 52.807 52.619 0.188 RESID 144 (A): CB 19.005 19.005 19.474 -0.469 RESID 144 (A): H 8.130 8.130 7.649 0.481 RESID 145 (L): N 119.506 119.506 121.760 -2.254 RESID 145 (L): HA 4.276 4.276 4.490 -0.214 RESID 145 (L): C 177.574 177.574 174.995 2.579 RESID 145 (L): CA 55.067 55.067 54.679 0.388 RESID 145 (L): CB 42.231 42.231 42.912 -0.681 RESID 145 (L): H 7.897 7.897 7.970 -0.073 RESID 146 (I): N 120.683 120.683 119.723 0.960 RESID 146 (I): HA 4.055 4.055 4.331 -0.276 RESID 146 (I): C 176.259 176.259 174.349 1.910 RESID 146 (I): CA 61.486 61.486 58.970 2.516 RESID 146 (I): CB 38.629 38.629 40.399 -1.770 RESID 146 (I): H 7.842 7.842 8.020 -0.178 RESID 405 (A): N 133.214 133.214 129.209 4.005 RESID 405 (A): HA 4.471 4.471 3.730 0.741 RESID 405 (A): CA 50.818 50.818 50.967 -0.149 RESID 405 (A): CB 17.047 17.047 18.631 -1.584 RESID 405 (A): H 9.651 9.651 8.669 0.982 RESID 406 (P): HA 4.587 4.587 4.358 0.229 RESID 406 (P): C 174.175 174.175 175.932 -1.757 RESID 406 (P): CA 61.942 61.942 63.032 -1.090 RESID 406 (P): CB 32.989 32.989 32.220 0.769 RESID 407 (F): N 113.077 113.077 120.250 -7.173 RESID 407 (F): HA 4.504 4.504 4.569 -0.065 RESID 407 (F): C 174.954 174.954 174.131 0.823 RESID 407 (F): CA 57.263 57.263 56.486 0.777 RESID 407 (F): CB 38.318 38.318 39.452 -1.134 RESID 407 (F): H 7.899 7.899 8.509 -0.610 RESID 408 (P): HA 4.753 4.753 4.463 0.290 RESID 408 (P): C 175.865 175.865 175.350 0.515 RESID 408 (P): CA 62.926 62.926 62.560 0.366 RESID 408 (P): CB 33.457 33.457 32.233 1.224 RESID 409 (E): N 119.349 119.349 122.454 -3.105 RESID 409 (E): HA 4.723 4.723 4.602 0.121 RESID 409 (E): C 174.291 174.291 174.632 -0.341 RESID 409 (E): CA 54.180 54.180 54.235 -0.055 RESID 409 (E): CB 34.429 34.429 32.459 1.970 RESID 409 (E): H 8.813 8.813 9.000 -0.187 RESID 410 (A): N 124.017 124.017 122.160 1.857 RESID 410 (A): HA 4.331 4.331 4.590 -0.259 RESID 410 (A): C 178.181 178.181 177.073 1.108 RESID 410 (A): CA 52.241 52.241 51.731 0.510 RESID 410 (A): CB 19.102 19.102 19.162 -0.060 RESID 410 (A): H 8.562 8.562 8.406 0.156 RESID 411 (A): N 124.837 124.837 128.303 -3.466 RESID 411 (A): HA 3.929 3.929 4.232 -0.303 RESID 411 (A): C 178.042 178.042 176.718 1.324 RESID 411 (A): CA 54.247 54.247 53.499 0.748 RESID 411 (A): CB 18.730 18.730 19.209 -0.479 RESID 411 (A): H 8.475 8.475 8.331 0.144 RESID 412 (L): N 119.893 119.893 120.336 -0.443 RESID 412 (L): HA 4.708 4.708 4.760 -0.052 RESID 412 (L): C 174.281 174.281 174.477 -0.196 RESID 412 (L): CA 52.130 52.130 51.649 0.481 RESID 412 (L): CB 42.645 42.645 44.049 -1.404 RESID 412 (L): H 8.075 8.075 7.827 0.248 RESID 413 (P): HA 4.453 4.453 4.656 -0.203 RESID 413 (P): C 177.094 177.094 176.845 0.249 RESID 413 (P): CA 63.001 63.001 62.294 0.707 RESID 413 (P): CB 32.179 32.179 31.639 0.540 RESID 414 (T): N 114.256 114.256 119.929 -5.673 RESID 414 (T): HA 4.294 4.294 4.234 0.060 RESID 414 (T): C 174.480 174.480 174.551 -0.071 RESID 414 (T): CA 61.757 61.757 63.504 -1.747 RESID 414 (T): CB 69.712 69.712 69.736 -0.024 RESID 414 (T): H 8.177 8.177 8.562 -0.385 RESID 415 (S): N 117.918 117.918 115.747 2.171 RESID 415 (S): HA 4.424 4.424 4.189 0.235 RESID 415 (S): C 173.689 173.689 173.744 -0.055 RESID 415 (S): CA 58.072 58.072 59.039 -0.967 RESID 415 (S): CB 63.852 63.852 62.288 1.564 RESID 415 (S): H 8.193 8.193 8.750 -0.557 RESID 416 (H): N 121.537 121.537 124.312 -2.775 RESID 416 (H): HA 4.942 4.942 4.518 0.424 RESID 416 (H): C 172.547 172.547 175.440 -2.893 RESID 416 (H): CA 53.702 53.702 55.019 -1.317 RESID 416 (H): CB 29.462 29.462 30.284 -0.822 RESID 416 (H): H 8.373 8.373 8.331 0.042 RESID 417 (P): HA 4.421 4.421 4.533 -0.112 RESID 417 (P): C 176.060 176.060 176.272 -0.212 RESID 417 (P): CA 63.448 63.448 63.346 0.102 RESID 417 (P): CB 32.159 32.159 32.251 -0.092 RESID 902 (G): N 108.524 108.524 110.419 -1.895 RESID 902 (G): CA 45.359 45.359 44.257 1.102 RESID 902 (G): H 8.196 8.196 8.706 -0.510 RESID 903 (S): N 115.821 115.821 118.538 -2.717 RESID 903 (S): HA 4.403 4.403 4.367 0.036 RESID 903 (S): CA 58.602 58.602 57.200 1.402 RESID 903 (S): CB 63.762 63.762 61.992 1.770 RESID 903 (S): H 8.354 8.354 7.807 0.547 RESID 904 (G): N 110.847 110.847 111.915 -1.068 RESID 904 (G): C 174.889 174.889 175.264 -0.375 RESID 904 (G): CA 45.594 45.594 45.893 -0.299 RESID 904 (G): H 8.558 8.558 8.437 0.121 RESID 905 (G): N 108.922 108.922 113.251 -4.329 RESID 905 (G): C 174.452 174.452 174.083 0.369 RESID 905 (G): CA 45.549 45.549 44.406 1.143 RESID 905 (G): H 8.307 8.307 8.041 0.266 RESID 906 (S): N 115.224 115.224 119.710 -4.486 RESID 906 (S): HA 4.552 4.552 4.511 0.041 RESID 906 (S): C 175.108 175.108 174.030 1.078 RESID 906 (S): CA 58.647 58.647 57.669 0.978 RESID 906 (S): CB 64.091 64.091 62.769 1.322 RESID 906 (S): H 8.362 8.362 7.775 0.587 RESID 907 (G): N 110.875 110.875 112.109 -1.234 RESID 907 (G): C 173.335 173.335 173.221 0.114 RESID 907 (G): CA 45.010 45.010 45.191 -0.181 RESID 907 (G): H 8.437 8.437 7.826 0.611 N HA C CA CB H RESID 79 (R): 0.095 -0.299 0.336 0.230 -0.758 -0.259 RESID 80 (L): 9.631 -0.579 1.100 0.986 -0.982 0.670 RESID 81 (F): -1.499 0.318 -1.043 -2.793 1.057 -0.966 RESID 82 (G): 4.875 ----- 0.197 1.475 ----- 0.580 RESID 83 (N): -5.102 0.226 0.581 -0.733 1.273 -0.687 RESID 84 (S): -2.423 ----- ----- 0.177 -1.312 -0.132 RESID 85 (G): 0.245 ----- 0.830 0.112 ----- 0.760 RESID 86 (A): 1.291 -0.100 0.116 -0.761 -0.477 -0.177 RESID 87 (C): 2.377 -0.894 2.575 1.859 2.337 -0.823 RESID 88 (S): 6.712 -0.322 -0.682 2.675 1.192 0.784 RESID 89 (A): 0.366 0.173 -0.103 0.073 1.461 1.219 RESID 90 (C): 0.488 0.375 0.781 -0.407 3.247 0.234 RESID 91 (G): 4.659 ----- -0.148 1.695 ----- -0.266 RESID 92 (Q): -1.990 0.224 0.239 0.266 0.868 0.515 RESID 93 (S): -3.730 ----- -0.543 0.989 0.586 0.205 RESID 94 (I): -1.041 0.055 ----- -1.513 2.599 0.161 RESID 95 (P): ----- -0.098 -1.167 0.708 0.649 ----- RESID 96 (A): -0.033 -0.175 0.757 0.544 0.861 -0.227 RESID 97 (S): -4.185 -0.375 0.802 0.690 0.077 -0.017 RESID 98 (E): 1.298 -0.289 1.129 0.478 -0.694 0.034 RESID 99 (L): -1.814 -0.211 0.550 0.790 -1.564 -0.313 RESID 100 (V): -5.389 0.277 0.939 -0.727 1.946 -0.186 RESID 101 (M): -6.901 0.091 0.264 -2.049 1.191 -0.609 RESID 102 (R): -3.035 0.657 -0.424 -0.135 3.188 -0.330 RESID 103 (A): -3.885 0.342 -1.455 -1.309 2.166 -0.376 RESID 104 (Q): 4.481 -0.713 -1.259 0.999 -4.629 1.654 RESID 105 (G): -2.304 ----- -0.471 0.644 ----- -0.017 RESID 106 (N): 1.958 0.083 0.492 -0.435 0.750 0.542 RESID 107 (V): 0.124 0.423 -0.743 0.105 1.580 0.045 RESID 108 (Y): 0.544 1.160 2.540 0.004 0.429 0.710 RESID 109 (H): 1.660 0.114 2.173 2.456 -0.002 -0.197 RESID 110 (L): 4.233 -0.252 3.088 2.382 -1.977 0.554 RESID 111 (K): -4.180 -0.258 -0.053 -0.569 0.019 0.246 RESID 112 (C): 1.659 -0.432 -1.297 1.785 4.824 -0.500 RESID 113 (F): 0.882 -0.469 -1.088 1.937 -0.619 -0.691 RESID 114 (T): -0.649 -0.360 -1.630 -1.651 0.454 -0.802 RESID 115 (C): 2.817 -0.645 1.215 1.421 2.579 -0.370 RESID 116 (S): 9.784 -0.486 -0.405 1.506 1.002 0.392 RESID 117 (T): 6.389 -0.141 -0.696 1.515 -0.350 0.777 RESID 118 (C): 2.849 -0.578 1.826 1.598 0.712 0.248 RESID 119 (R): -4.185 0.061 0.234 1.048 -1.566 -0.527 RESID 120 (N): 0.417 0.108 0.902 0.657 -0.140 0.216 RESID 121 (R): -4.451 -0.455 -0.495 1.266 0.018 -0.051 RESID 122 (L): -0.376 0.208 -0.700 -1.465 -1.071 -0.248 RESID 123 (V): 0.930 -0.075 -0.525 -0.267 -3.220 -0.018 RESID 124 (P): ----- -0.666 0.195 0.984 1.004 ----- RESID 125 (G): -1.151 ----- 0.508 0.114 ----- 0.332 RESID 126 (D): 1.061 -0.294 1.811 1.723 -1.907 0.337 RESID 127 (R): 4.327 -0.432 -0.528 -0.628 -0.526 0.241 RESID 128 (F): 0.269 0.288 -1.327 -0.867 1.165 -0.310 RESID 129 (H): -0.448 0.097 0.666 0.064 1.131 0.596 RESID 130 (Y): -2.142 0.329 0.403 -0.815 1.007 0.359 RESID 131 (I): -0.131 0.026 0.004 -0.848 0.398 0.391 RESID 132 (N): 2.276 -0.076 -0.104 0.327 -1.168 0.097 RESID 133 (G): -0.365 ----- 0.960 0.221 ----- -0.892 RESID 134 (S): 3.175 0.313 -1.430 0.615 -0.118 0.938 RESID 135 (L): -1.013 0.131 2.138 -0.715 1.616 0.510 RESID 136 (F): -1.462 0.921 0.803 0.520 1.197 0.098 RESID 137 (C): 3.690 -0.027 -0.599 1.274 -0.963 0.948 RESID 138 (E): -3.482 0.021 2.271 0.167 0.615 -0.580 RESID 139 (H): -0.844 -0.111 -0.294 0.974 -1.082 0.522 RESID 140 (D): -1.031 0.646 -2.350 -2.317 0.911 0.198 RESID 141 (R): 4.195 0.034 0.232 -0.733 1.149 -0.546 RESID 142 (P): ----- 0.203 0.409 -0.332 -0.289 ----- RESID 143 (T): -0.633 -0.415 0.090 0.540 0.574 -0.022 RESID 144 (A): 1.219 -0.213 0.298 0.188 -0.469 0.481 RESID 145 (L): -2.254 -0.214 2.579 0.388 -0.681 -0.073 RESID 146 (I): 0.960 -0.276 1.910 2.516 -1.770 -0.178 RESID 405 (A): 4.005 0.741 ----- -0.149 -1.584 0.982 RESID 406 (P): ----- 0.229 -1.757 -1.090 0.769 ----- RESID 407 (F): -7.173 -0.065 0.823 0.777 -1.134 -0.610 RESID 408 (P): ----- 0.290 0.515 0.366 1.224 ----- RESID 409 (E): -3.105 0.121 -0.341 -0.055 1.970 -0.187 RESID 410 (A): 1.857 -0.259 1.108 0.510 -0.060 0.156 RESID 411 (A): -3.466 -0.303 1.324 0.748 -0.479 0.144 RESID 412 (L): -0.443 -0.052 -0.196 0.481 -1.404 0.248 RESID 413 (P): ----- -0.203 0.249 0.707 0.540 ----- RESID 414 (T): -5.673 0.060 -0.071 -1.747 -0.024 -0.385 RESID 415 (S): 2.171 0.235 -0.055 -0.967 1.564 -0.557 RESID 416 (H): -2.775 0.424 -2.893 -1.317 -0.822 0.042 RESID 417 (P): ----- -0.112 -0.212 0.102 -0.092 ----- RESID 902 (G): -1.895 ----- ----- 1.102 ----- -0.510 RESID 903 (S): -2.717 0.036 ----- 1.402 1.770 0.547 RESID 904 (G): -1.068 ----- -0.375 -0.299 ----- 0.121 RESID 905 (G): -4.329 ----- 0.369 1.143 ----- 0.266 RESID 906 (S): -4.486 0.041 1.078 0.978 1.322 0.587 RESID 907 (G): -1.234 ----- 0.114 -0.181 ----- 0.611 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 81 Average Difference: 0.105 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 94 Average Difference: 0.013 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 83 Average Difference: -0.200 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 88 Average Difference: -0.278 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 78 Average Difference: -0.337 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 81 Average Difference: -0.083 +/- 0.517 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 121.884 2.531 RESID 78 (I): HA 4.042 4.042 4.228 -0.186 RESID 78 (I): C 175.260 175.260 175.144 0.116 RESID 78 (I): CA 60.727 60.727 62.035 -1.308 RESID 78 (I): CB 38.922 38.922 37.496 1.426 RESID 78 (I): H 8.025 8.025 8.035 -0.010 RESID 79 (R): N 125.999 125.999 126.346 -0.347 RESID 79 (R): HA 4.215 4.215 4.431 -0.216 RESID 79 (R): C 175.494 175.494 174.994 0.500 RESID 79 (R): CA 55.856 55.856 56.407 -0.551 RESID 79 (R): CB 30.774 30.774 30.766 0.008 RESID 79 (R): H 8.249 8.249 8.705 -0.456 RESID 80 (L): N 124.427 124.427 113.059 11.368 RESID 80 (L): HA 4.292 4.292 4.698 -0.406 RESID 80 (L): C 176.785 176.785 175.861 0.924 RESID 80 (L): CA 54.820 54.820 53.236 1.584 RESID 80 (L): CB 42.520 42.520 41.412 1.108 RESID 80 (L): H 8.190 8.190 7.502 0.688 RESID 81 (F): N 120.462 120.462 118.340 2.122 RESID 81 (F): HA 4.624 4.624 4.014 0.610 RESID 81 (F): C 176.212 176.212 176.543 -0.331 RESID 81 (F): CA 57.570 57.570 60.296 -2.726 RESID 81 (F): CB 39.802 39.802 37.731 2.071 RESID 81 (F): H 8.244 8.244 7.471 0.773 RESID 82 (G): N 110.003 110.003 108.579 1.424 RESID 82 (G): C 173.730 173.730 173.557 0.173 RESID 82 (G): CA 45.415 45.415 44.409 1.006 RESID 82 (G): H 8.351 8.351 8.581 -0.230 RESID 83 (N): N 118.840 118.840 123.706 -4.866 RESID 83 (N): HA 4.794 4.794 4.449 0.345 RESID 83 (N): C 175.312 175.312 174.499 0.813 RESID 83 (N): CA 52.996 52.996 54.191 -1.195 RESID 83 (N): CB 39.137 39.137 38.823 0.314 RESID 83 (N): H 8.325 8.325 8.560 -0.235 RESID 84 (S): N 116.555 116.555 120.174 -3.619 RESID 84 (S): CA 58.823 58.823 58.247 0.576 RESID 84 (S): CB 63.887 63.887 64.031 -0.144 RESID 84 (S): H 8.463 8.463 8.270 0.193 RESID 85 (G): N 109.826 109.826 110.745 -0.919 RESID 85 (G): C 172.709 172.709 172.193 0.516 RESID 85 (G): CA 45.153 45.153 45.210 -0.057 RESID 85 (G): H 8.341 8.341 8.342 -0.001 RESID 86 (A): N 122.100 122.100 125.433 -3.333 RESID 86 (A): HA 4.447 4.447 5.093 -0.646 RESID 86 (A): C 175.383 175.383 175.507 -0.124 RESID 86 (A): CA 50.523 50.523 50.489 0.034 RESID 86 (A): CB 20.712 20.712 21.838 -1.127 RESID 86 (A): H 7.703 7.703 8.078 -0.375 RESID 87 (C): N 121.922 121.922 120.300 1.622 RESID 87 (C): HA 4.197 4.197 4.913 -0.716 RESID 87 (C): C 178.454 178.454 175.709 2.745 RESID 87 (C): CA 58.515 58.515 56.595 1.920 RESID 87 (C): CB 31.600 31.600 29.695 1.905 RESID 87 (C): H 7.968 7.968 8.268 -0.300 RESID 88 (S): N 126.804 126.804 120.839 5.965 RESID 88 (S): HA 4.174 4.174 4.300 -0.126 RESID 88 (S): C 173.647 173.647 175.958 -2.311 RESID 88 (S): CA 62.158 62.158 61.117 1.041 RESID 88 (S): CB 63.401 63.401 63.194 0.207 RESID 88 (S): H 9.202 9.202 8.651 0.551 RESID 89 (A): N 123.763 123.763 123.451 0.312 RESID 89 (A): HA 4.836 4.836 4.311 0.525 RESID 89 (A): C 178.007 178.007 178.464 -0.457 RESID 89 (A): CA 53.933 53.933 54.396 -0.463 RESID 89 (A): CB 21.245 21.245 19.025 2.220 RESID 89 (A): H 8.964 8.964 7.831 1.133 RESID 90 (C): N 115.099 115.099 113.637 1.462 RESID 90 (C): HA 5.032 5.032 4.729 0.303 RESID 90 (C): C 177.164 177.164 175.696 1.468 RESID 90 (C): CA 58.754 58.754 58.892 -0.138 RESID 90 (C): CB 31.688 31.688 29.279 2.409 RESID 90 (C): H 8.078 8.078 7.801 0.277 RESID 91 (G): N 112.869 112.869 110.403 2.466 RESID 91 (G): C 173.725 173.725 173.191 0.534 RESID 91 (G): CA 46.303 46.303 44.875 1.428 RESID 91 (G): H 7.996 7.996 8.348 -0.352 RESID 92 (Q): N 119.848 119.848 119.553 0.295 RESID 92 (Q): HA 4.575 4.575 4.854 -0.279 RESID 92 (Q): C 176.015 176.015 175.533 0.482 RESID 92 (Q): CA 54.954 54.954 53.228 1.726 RESID 92 (Q): CB 30.026 30.026 32.559 -2.533 RESID 92 (Q): H 8.341 8.341 7.837 0.504 RESID 93 (S): N 116.734 116.734 118.560 -1.826 RESID 93 (S): C 173.776 173.776 174.883 -1.107 RESID 93 (S): CA 59.491 59.491 58.837 0.654 RESID 93 (S): CB 63.707 63.707 63.722 -0.015 RESID 93 (S): H 8.656 8.656 8.721 -0.065 RESID 94 (I): N 126.045 126.045 124.147 1.898 RESID 94 (I): HA 4.342 4.342 4.599 -0.257 RESID 94 (I): CA 58.525 58.525 58.911 -0.386 RESID 94 (I): CB 39.907 39.907 38.376 1.531 RESID 94 (I): H 8.281 8.281 8.020 0.261 RESID 95 (P): HA 4.473 4.473 4.626 -0.153 RESID 95 (P): C 176.605 176.605 177.565 -0.960 RESID 95 (P): CA 62.852 62.852 61.795 1.057 RESID 95 (P): CB 32.791 32.791 32.173 0.618 RESID 96 (A): N 122.591 122.591 121.940 0.651 RESID 96 (A): HA 4.000 4.000 4.175 -0.175 RESID 96 (A): C 177.763 177.763 177.328 0.435 RESID 96 (A): CA 54.605 54.605 53.761 0.844 RESID 96 (A): CB 19.106 19.106 18.130 0.976 RESID 96 (A): H 8.400 8.400 8.702 -0.302 RESID 97 (S): N 107.288 107.288 111.501 -4.213 RESID 97 (S): HA 4.270 4.270 4.499 -0.229 RESID 97 (S): C 174.625 174.625 174.868 -0.243 RESID 97 (S): CA 58.532 58.532 58.428 0.104 RESID 97 (S): CB 63.538 63.538 63.733 -0.195 RESID 97 (S): H 7.796 7.796 7.884 -0.088 RESID 98 (E): N 124.231 124.231 122.129 2.102 RESID 98 (E): HA 4.257 4.257 4.519 -0.262 RESID 98 (E): C 175.476 175.476 174.795 0.681 RESID 98 (E): CA 56.521 56.521 56.094 0.427 RESID 98 (E): CB 31.081 31.081 31.476 -0.395 RESID 98 (E): H 7.649 7.649 7.635 0.014 RESID 99 (L): N 122.696 122.696 122.298 0.398 RESID 99 (L): HA 4.505 4.505 4.755 -0.250 RESID 99 (L): C 176.253 176.253 176.156 0.097 RESID 99 (L): CA 54.635 54.635 53.925 0.710 RESID 99 (L): CB 42.967 42.967 44.406 -1.439 RESID 99 (L): H 8.250 8.250 8.437 -0.187 RESID 100 (V): N 112.933 112.933 116.497 -3.564 RESID 100 (V): HA 4.903 4.903 4.490 0.413 RESID 100 (V): C 175.544 175.544 173.864 1.680 RESID 100 (V): CA 58.747 58.747 59.379 -0.632 RESID 100 (V): CB 35.898 35.898 34.842 1.056 RESID 100 (V): H 8.934 8.934 9.078 -0.144 RESID 101 (M): N 116.964 116.964 121.673 -4.709 RESID 101 (M): HA 4.676 4.676 4.675 0.001 RESID 101 (M): C 175.197 175.197 174.119 1.078 RESID 101 (M): CA 52.397 52.397 54.148 -1.751 RESID 101 (M): CB 34.490 34.490 34.706 -0.216 RESID 101 (M): H 8.299 8.299 8.932 -0.633 RESID 102 (R): N 122.278 122.278 125.122 -2.844 RESID 102 (R): HA 5.154 5.154 4.587 0.567 RESID 102 (R): C 175.008 175.008 175.124 -0.116 RESID 102 (R): CA 54.850 54.850 54.998 -0.148 RESID 102 (R): CB 32.335 32.335 30.415 1.921 RESID 102 (R): H 8.112 8.112 8.562 -0.450 RESID 103 (A): N 123.373 123.373 127.179 -3.806 RESID 103 (A): HA 4.599 4.599 4.278 0.321 RESID 103 (A): C 176.137 176.137 177.239 -1.102 RESID 103 (A): CA 52.049 52.049 52.990 -0.941 RESID 103 (A): CB 21.835 21.835 20.120 1.715 RESID 103 (A): H 8.129 8.129 8.368 -0.239 RESID 104 (Q): N 120.352 120.352 115.373 4.979 RESID 104 (Q): HA 3.802 3.802 4.397 -0.595 RESID 104 (Q): C 175.032 175.032 175.307 -0.275 RESID 104 (Q): CA 56.385 56.385 55.356 1.029 RESID 104 (Q): CB 25.801 25.801 30.608 -4.806 RESID 104 (Q): H 9.312 9.312 7.934 1.378 RESID 105 (G): N 105.580 105.580 115.493 -9.913 RESID 105 (G): C 173.414 173.414 174.207 -0.793 RESID 105 (G): CA 45.475 45.475 45.230 0.245 RESID 105 (G): H 8.493 8.493 8.779 -0.286 RESID 106 (N): N 120.347 120.347 121.909 -1.562 RESID 106 (N): HA 4.820 4.820 4.805 0.015 RESID 106 (N): C 174.060 174.060 173.823 0.237 RESID 106 (N): CA 51.777 51.777 52.712 -0.934 RESID 106 (N): CB 41.604 41.604 39.984 1.620 RESID 106 (N): H 8.085 8.085 8.218 -0.133 RESID 107 (V): N 118.992 118.992 120.855 -1.863 RESID 107 (V): HA 4.774 4.774 4.073 0.701 RESID 107 (V): C 173.066 173.066 173.438 -0.372 RESID 107 (V): CA 60.576 60.576 60.400 0.176 RESID 107 (V): CB 34.475 34.475 33.901 0.574 RESID 107 (V): H 8.207 8.207 7.913 0.294 RESID 108 (Y): N 121.397 121.397 121.787 -0.390 RESID 108 (Y): HA 5.930 5.930 4.822 1.108 RESID 108 (Y): C 177.709 177.709 174.720 2.989 RESID 108 (Y): CA 56.002 56.002 56.132 -0.130 RESID 108 (Y): CB 42.938 42.938 42.039 0.899 RESID 108 (Y): H 8.681 8.681 8.733 -0.052 RESID 109 (H): N 120.399 120.399 116.664 3.735 RESID 109 (H): HA 4.757 4.757 4.816 -0.059 RESID 109 (H): C 178.297 178.297 176.603 1.694 RESID 109 (H): CA 59.269 59.269 55.144 4.125 RESID 109 (H): CB 31.439 31.439 32.400 -0.961 RESID 109 (H): H 8.681 8.681 8.766 -0.085 RESID 110 (L): N 124.629 124.629 119.377 5.252 RESID 110 (L): HA 3.882 3.882 4.036 -0.154 RESID 110 (L): C 180.956 180.956 178.750 2.206 RESID 110 (L): CA 60.072 60.072 58.887 1.185 RESID 110 (L): CB 40.482 40.482 41.792 -1.310 RESID 110 (L): H 8.924 8.924 8.994 -0.070 RESID 111 (K): N 112.542 112.542 116.693 -4.151 RESID 111 (K): HA 3.996 3.996 4.160 -0.164 RESID 111 (K): C 176.711 176.711 177.286 -0.575 RESID 111 (K): CA 57.937 57.937 58.491 -0.554 RESID 111 (K): CB 31.709 31.709 31.613 0.096 RESID 111 (K): H 8.586 8.586 8.211 0.375 RESID 112 (C): N 117.897 117.897 116.766 1.131 RESID 112 (C): HA 4.392 4.392 4.598 -0.206 RESID 112 (C): C 173.923 173.923 175.601 -1.678 RESID 112 (C): CA 60.255 60.255 59.295 0.960 RESID 112 (C): CB 31.434 31.434 26.121 5.313 RESID 112 (C): H 7.439 7.439 8.115 -0.676 RESID 113 (F): N 126.150 126.150 124.418 1.732 RESID 113 (F): HA 4.081 4.081 4.385 -0.304 RESID 113 (F): C 172.777 172.777 173.857 -1.080 RESID 113 (F): CA 57.131 57.131 56.286 0.845 RESID 113 (F): CB 36.809 36.809 37.294 -0.485 RESID 113 (F): H 7.467 7.467 8.002 -0.535 RESID 114 (T): N 112.302 112.302 115.665 -3.363 RESID 114 (T): HA 4.577 4.577 5.122 -0.545 RESID 114 (T): C 172.592 172.592 173.923 -1.331 RESID 114 (T): CA 57.922 57.922 59.810 -1.889 RESID 114 (T): CB 72.187 72.187 71.904 0.283 RESID 114 (T): H 6.895 6.895 7.824 -0.929 RESID 115 (C): N 121.388 121.388 118.942 2.446 RESID 115 (C): HA 3.790 3.790 4.493 -0.703 RESID 115 (C): C 177.309 177.309 176.248 1.061 RESID 115 (C): CA 59.284 59.284 57.542 1.742 RESID 115 (C): CB 31.621 31.621 28.837 2.784 RESID 115 (C): H 7.981 7.981 8.435 -0.454 RESID 116 (S): N 127.333 127.333 119.068 8.265 RESID 116 (S): HA 4.066 4.066 4.603 -0.537 RESID 116 (S): C 174.522 174.522 174.879 -0.357 RESID 116 (S): CA 61.507 61.507 59.459 2.048 RESID 116 (S): CB 63.619 63.619 62.191 1.429 RESID 116 (S): H 9.064 9.064 8.714 0.350 RESID 117 (T): N 121.020 121.020 115.432 5.588 RESID 117 (T): HA 4.384 4.384 4.489 -0.105 RESID 117 (T): C 174.713 174.713 175.339 -0.626 RESID 117 (T): CA 65.378 65.378 64.217 1.161 RESID 117 (T): CB 69.656 69.656 70.484 -0.828 RESID 117 (T): H 8.939 8.939 7.729 1.210 RESID 118 (C): N 120.215 120.215 118.361 1.854 RESID 118 (C): HA 4.348 4.348 4.981 -0.633 RESID 118 (C): C 176.041 176.041 173.799 2.242 RESID 118 (C): CA 59.487 59.487 57.824 1.663 RESID 118 (C): CB 29.824 29.824 28.655 1.169 RESID 118 (C): H 8.180 8.180 8.052 0.128 RESID 119 (R): N 114.664 114.664 118.617 -3.953 RESID 119 (R): HA 4.111 4.111 3.997 0.114 RESID 119 (R): C 174.910 174.910 174.628 0.282 RESID 119 (R): CA 57.573 57.573 56.646 0.927 RESID 119 (R): CB 26.358 26.358 26.945 -0.587 RESID 119 (R): H 7.545 7.545 8.007 -0.462 RESID 120 (N): N 118.962 118.962 118.355 0.607 RESID 120 (N): HA 4.752 4.752 4.609 0.143 RESID 120 (N): C 175.950 175.950 175.563 0.387 RESID 120 (N): CA 53.504 53.504 52.790 0.714 RESID 120 (N): CB 39.298 39.298 40.016 -0.718 RESID 120 (N): H 8.232 8.232 7.865 0.367 RESID 121 (R): N 122.104 122.104 125.118 -3.014 RESID 121 (R): HA 3.985 3.985 4.425 -0.440 RESID 121 (R): C 175.638 175.638 175.902 -0.264 RESID 121 (R): CA 57.184 57.184 56.240 0.944 RESID 121 (R): CB 30.567 30.567 30.416 0.151 RESID 121 (R): H 8.603 8.603 8.546 0.057 RESID 122 (L): N 127.225 127.225 128.319 -1.094 RESID 122 (L): HA 4.529 4.529 4.267 0.262 RESID 122 (L): C 175.345 175.345 175.695 -0.350 RESID 122 (L): CA 53.827 53.827 54.960 -1.133 RESID 122 (L): CB 41.572 41.572 42.352 -0.780 RESID 122 (L): H 8.094 8.094 8.472 -0.378 RESID 123 (V): N 121.030 121.030 116.797 4.233 RESID 123 (V): HA 4.475 4.475 4.522 -0.047 RESID 123 (V): C 173.190 173.190 173.572 -0.382 RESID 123 (V): CA 59.031 59.031 57.114 1.917 RESID 123 (V): CB 31.454 31.454 32.690 -1.236 RESID 123 (V): H 8.416 8.416 7.878 0.538 RESID 124 (P): HA 3.640 3.640 4.160 -0.520 RESID 124 (P): C 177.425 177.425 177.649 -0.224 RESID 124 (P): CA 64.032 64.032 63.540 0.492 RESID 124 (P): CB 31.235 31.235 30.570 0.666 RESID 125 (G): N 113.120 113.120 113.580 -0.460 RESID 125 (G): C 174.384 174.384 173.657 0.727 RESID 125 (G): CA 45.103 45.103 44.908 0.195 RESID 125 (G): H 8.574 8.574 8.763 -0.189 RESID 126 (D): N 122.488 122.488 120.643 1.845 RESID 126 (D): HA 4.723 4.723 4.868 -0.145 RESID 126 (D): C 176.558 176.558 174.838 1.720 RESID 126 (D): CA 54.324 54.324 52.739 1.585 RESID 126 (D): CB 41.602 41.602 44.127 -2.525 RESID 126 (D): H 8.476 8.476 8.105 0.371 RESID 127 (R): N 122.074 122.074 119.029 3.045 RESID 127 (R): HA 5.047 5.047 4.854 0.193 RESID 127 (R): C 175.671 175.671 175.557 0.114 RESID 127 (R): CA 55.559 55.559 56.134 -0.575 RESID 127 (R): CB 30.862 30.862 31.038 -0.176 RESID 127 (R): H 8.697 8.697 8.599 0.098 RESID 128 (F): N 120.179 120.179 125.236 -5.057 RESID 128 (F): HA 5.194 5.194 4.837 0.357 RESID 128 (F): C 171.304 171.304 172.660 -1.356 RESID 128 (F): CA 55.427 55.427 56.321 -0.894 RESID 128 (F): CB 43.513 43.513 42.575 0.938 RESID 128 (F): H 8.869 8.869 8.533 0.336 RESID 129 (H): N 118.586 118.586 124.406 -5.820 RESID 129 (H): HA 4.681 4.681 4.480 0.201 RESID 129 (H): C 173.764 173.764 172.993 0.771 RESID 129 (H): CA 54.810 54.810 54.366 0.444 RESID 129 (H): CB 34.983 34.983 32.592 2.391 RESID 129 (H): H 9.292 9.292 8.705 0.587 RESID 130 (Y): N 125.995 125.995 127.971 -1.976 RESID 130 (Y): HA 5.719 5.719 5.184 0.535 RESID 130 (Y): C 174.625 174.625 174.550 0.075 RESID 130 (Y): CA 56.182 56.182 56.616 -0.434 RESID 130 (Y): CB 40.279 40.279 38.352 1.927 RESID 130 (Y): H 8.865 8.865 8.509 0.356 RESID 131 (I): N 126.610 126.610 128.309 -1.699 RESID 131 (I): HA 4.323 4.323 4.215 0.108 RESID 131 (I): C 175.516 175.516 175.008 0.508 RESID 131 (I): CA 59.727 59.727 60.515 -0.788 RESID 131 (I): CB 41.170 41.170 39.653 1.517 RESID 131 (I): H 8.889 8.889 8.920 -0.031 RESID 132 (N): N 126.614 126.614 126.976 -0.362 RESID 132 (N): HA 4.361 4.361 4.361 -0.000 RESID 132 (N): C 175.421 175.421 174.662 0.759 RESID 132 (N): CA 53.933 53.933 53.905 0.028 RESID 132 (N): CB 37.340 37.340 37.639 -0.299 RESID 132 (N): H 9.375 9.375 9.240 0.135 RESID 133 (G): N 102.667 102.667 102.994 -0.327 RESID 133 (G): C 173.969 173.969 172.894 1.075 RESID 133 (G): CA 45.395 45.395 44.656 0.739 RESID 133 (G): H 7.417 7.417 7.766 -0.349 RESID 134 (S): N 117.123 117.123 113.662 3.461 RESID 134 (S): HA 4.743 4.743 4.515 0.228 RESID 134 (S): C 170.825 170.825 172.660 -1.835 RESID 134 (S): CA 57.754 57.754 57.082 0.672 RESID 134 (S): CB 66.060 66.060 65.919 0.141 RESID 134 (S): H 7.639 7.639 7.082 0.557 RESID 135 (L): N 122.242 122.242 124.025 -1.783 RESID 135 (L): HA 5.214 5.214 4.853 0.361 RESID 135 (L): C 177.735 177.735 175.355 2.380 RESID 135 (L): CA 53.429 53.429 54.522 -1.093 RESID 135 (L): CB 44.685 44.685 42.157 2.528 RESID 135 (L): H 8.236 8.236 8.489 -0.254 RESID 136 (F): N 118.689 118.689 121.333 -2.644 RESID 136 (F): HA 5.990 5.990 4.972 1.018 RESID 136 (F): C 175.971 175.971 174.832 1.139 RESID 136 (F): CA 56.904 56.904 56.675 0.229 RESID 136 (F): CB 44.329 44.329 43.110 1.219 RESID 136 (F): H 9.221 9.221 8.902 0.319 RESID 137 (C): N 121.328 121.328 118.742 2.586 RESID 137 (C): HA 4.966 4.966 5.270 -0.304 RESID 137 (C): C 175.030 175.030 174.903 0.127 RESID 137 (C): CA 57.553 57.553 55.928 1.625 RESID 137 (C): CB 30.225 30.225 31.523 -1.298 RESID 137 (C): H 9.716 9.716 9.228 0.488 RESID 138 (E): N 118.055 118.055 120.608 -2.553 RESID 138 (E): HA 4.143 4.143 4.141 0.002 RESID 138 (E): C 178.535 178.535 178.580 -0.045 RESID 138 (E): CA 59.569 59.569 58.765 0.804 RESID 138 (E): CB 29.895 29.895 29.639 0.257 RESID 138 (E): H 8.476 8.476 8.873 -0.397 RESID 139 (H): N 117.190 117.190 119.304 -2.114 RESID 139 (H): HA 4.430 4.430 4.509 -0.079 RESID 139 (H): C 175.584 175.584 175.956 -0.372 RESID 139 (H): CA 58.130 58.130 58.892 -0.761 RESID 139 (H): CB 28.946 28.946 30.380 -1.434 RESID 139 (H): H 8.365 8.365 7.993 0.372 RESID 140 (D): N 118.373 118.373 117.115 1.258 RESID 140 (D): HA 4.956 4.956 4.738 0.218 RESID 140 (D): C 174.258 174.258 175.408 -1.150 RESID 140 (D): CA 54.319 54.319 52.910 1.409 RESID 140 (D): CB 42.317 42.317 41.459 0.858 RESID 140 (D): H 8.082 8.082 7.820 0.262 RESID 141 (R): N 121.880 121.880 121.893 -0.013 RESID 141 (R): HA 3.616 3.616 4.121 -0.505 RESID 141 (R): C 173.939 173.939 174.428 -0.489 RESID 141 (R): CA 54.722 54.722 56.109 -1.387 RESID 141 (R): CB 29.423 29.423 30.073 -0.650 RESID 141 (R): H 7.120 7.120 7.281 -0.161 RESID 142 (P): HA 4.250 4.250 4.424 -0.174 RESID 142 (P): C 176.688 176.688 176.777 -0.089 RESID 142 (P): CA 62.699 62.699 61.976 0.723 RESID 142 (P): CB 31.249 31.249 30.682 0.567 RESID 143 (T): N 115.472 115.472 116.590 -1.118 RESID 143 (T): HA 3.924 3.924 3.988 -0.064 RESID 143 (T): C 174.890 174.890 175.288 -0.398 RESID 143 (T): CA 63.099 63.099 63.827 -0.728 RESID 143 (T): CB 69.197 69.197 68.190 1.007 RESID 143 (T): H 8.015 8.015 7.879 0.136 RESID 144 (A): N 124.502 124.502 123.137 1.365 RESID 144 (A): HA 4.200 4.200 4.198 0.002 RESID 144 (A): C 177.656 177.656 176.578 1.078 RESID 144 (A): CA 52.807 52.807 53.460 -0.653 RESID 144 (A): CB 19.005 19.005 19.103 -0.098 RESID 144 (A): H 8.130 8.130 8.137 -0.007 RESID 145 (L): N 119.506 119.506 118.001 1.505 RESID 145 (L): HA 4.276 4.276 4.467 -0.191 RESID 145 (L): C 177.574 177.574 175.079 2.495 RESID 145 (L): CA 55.067 55.067 54.931 0.136 RESID 145 (L): CB 42.231 42.231 43.813 -1.582 RESID 145 (L): H 7.897 7.897 7.314 0.583 RESID 146 (I): N 120.683 120.683 117.740 2.943 RESID 146 (I): HA 4.055 4.055 3.766 0.289 RESID 146 (I): C 176.259 176.259 174.918 1.341 RESID 146 (I): CA 61.486 61.486 61.273 0.213 RESID 146 (I): CB 38.629 38.629 36.944 1.685 RESID 146 (I): H 7.842 7.842 8.219 -0.377 RESID 405 (A): N 133.214 133.214 128.515 4.699 RESID 405 (A): HA 4.471 4.471 3.852 0.619 RESID 405 (A): CA 50.818 50.818 50.969 -0.151 RESID 405 (A): CB 17.047 17.047 18.564 -1.517 RESID 405 (A): H 9.651 9.651 8.514 1.137 RESID 406 (P): HA 4.587 4.587 4.375 0.212 RESID 406 (P): C 174.175 174.175 175.698 -1.523 RESID 406 (P): CA 61.942 61.942 63.046 -1.104 RESID 406 (P): CB 32.989 32.989 32.239 0.750 RESID 407 (F): N 113.077 113.077 117.858 -4.781 RESID 407 (F): HA 4.504 4.504 4.619 -0.115 RESID 407 (F): C 174.954 174.954 174.639 0.315 RESID 407 (F): CA 57.263 57.263 55.589 1.674 RESID 407 (F): CB 38.318 38.318 39.208 -0.890 RESID 407 (F): H 7.899 7.899 8.504 -0.605 RESID 408 (P): HA 4.753 4.753 4.725 0.028 RESID 408 (P): C 175.865 175.865 175.848 0.017 RESID 408 (P): CA 62.926 62.926 62.528 0.398 RESID 408 (P): CB 33.457 33.457 31.988 1.468 RESID 409 (E): N 119.349 119.349 122.238 -2.889 RESID 409 (E): HA 4.723 4.723 4.621 0.102 RESID 409 (E): C 174.291 174.291 174.615 -0.324 RESID 409 (E): CA 54.180 54.180 54.440 -0.260 RESID 409 (E): CB 34.429 34.429 32.367 2.062 RESID 409 (E): H 8.813 8.813 9.030 -0.217 RESID 410 (A): N 124.017 124.017 122.324 1.693 RESID 410 (A): HA 4.331 4.331 4.652 -0.321 RESID 410 (A): C 178.181 178.181 176.944 1.237 RESID 410 (A): CA 52.241 52.241 51.505 0.736 RESID 410 (A): CB 19.102 19.102 19.497 -0.395 RESID 410 (A): H 8.562 8.562 8.402 0.160 RESID 411 (A): N 124.837 124.837 128.055 -3.218 RESID 411 (A): HA 3.929 3.929 4.318 -0.389 RESID 411 (A): C 178.042 178.042 176.711 1.331 RESID 411 (A): CA 54.247 54.247 53.276 0.972 RESID 411 (A): CB 18.730 18.730 19.344 -0.614 RESID 411 (A): H 8.475 8.475 8.297 0.178 RESID 412 (L): N 119.893 119.893 120.950 -1.057 RESID 412 (L): HA 4.708 4.708 4.766 -0.058 RESID 412 (L): C 174.281 174.281 174.353 -0.072 RESID 412 (L): CA 52.130 52.130 51.880 0.249 RESID 412 (L): CB 42.645 42.645 44.111 -1.466 RESID 412 (L): H 8.075 8.075 7.852 0.223 RESID 413 (P): HA 4.453 4.453 5.219 -0.766 RESID 413 (P): C 177.094 177.094 176.612 0.482 RESID 413 (P): CA 63.001 63.001 62.027 0.974 RESID 413 (P): CB 32.179 32.179 32.712 -0.533 RESID 414 (T): N 114.256 114.256 115.803 -1.547 RESID 414 (T): HA 4.294 4.294 4.332 -0.038 RESID 414 (T): C 174.480 174.480 175.203 -0.723 RESID 414 (T): CA 61.757 61.757 61.635 0.122 RESID 414 (T): CB 69.712 69.712 69.845 -0.133 RESID 414 (T): H 8.177 8.177 8.043 0.134 RESID 415 (S): N 117.918 117.918 116.550 1.368 RESID 415 (S): HA 4.424 4.424 4.359 0.065 RESID 415 (S): C 173.689 173.689 174.843 -1.154 RESID 415 (S): CA 58.072 58.072 59.334 -1.262 RESID 415 (S): CB 63.852 63.852 63.622 0.230 RESID 415 (S): H 8.193 8.193 8.175 0.018 RESID 416 (H): N 121.537 121.537 124.387 -2.850 RESID 416 (H): HA 4.942 4.942 4.748 0.194 RESID 416 (H): C 172.547 172.547 174.698 -2.151 RESID 416 (H): CA 53.702 53.702 54.272 -0.570 RESID 416 (H): CB 29.462 29.462 29.840 -0.378 RESID 416 (H): H 8.373 8.373 8.722 -0.349 RESID 417 (P): HA 4.421 4.421 4.451 -0.030 RESID 417 (P): C 176.060 176.060 176.694 -0.634 RESID 417 (P): CA 63.448 63.448 63.510 -0.062 RESID 417 (P): CB 32.159 32.159 32.312 -0.153 RESID 902 (G): N 108.524 108.524 110.756 -2.232 RESID 902 (G): CA 45.359 45.359 44.635 0.725 RESID 902 (G): H 8.196 8.196 8.140 0.056 RESID 903 (S): N 115.821 115.821 120.103 -4.282 RESID 903 (S): HA 4.403 4.403 4.343 0.060 RESID 903 (S): CA 58.602 58.602 58.136 0.466 RESID 903 (S): CB 63.762 63.762 62.276 1.486 RESID 903 (S): H 8.354 8.354 7.941 0.413 RESID 904 (G): N 110.847 110.847 116.847 -6.000 RESID 904 (G): C 174.889 174.889 174.897 -0.008 RESID 904 (G): CA 45.594 45.594 46.204 -0.610 RESID 904 (G): H 8.558 8.558 8.325 0.233 RESID 905 (G): N 108.922 108.922 112.120 -3.198 RESID 905 (G): C 174.452 174.452 175.088 -0.636 RESID 905 (G): CA 45.549 45.549 44.555 0.994 RESID 905 (G): H 8.307 8.307 8.396 -0.089 RESID 906 (S): N 115.224 115.224 118.662 -3.438 RESID 906 (S): HA 4.552 4.552 4.391 0.161 RESID 906 (S): C 175.108 175.108 174.217 0.891 RESID 906 (S): CA 58.647 58.647 59.952 -1.305 RESID 906 (S): CB 64.091 64.091 63.818 0.274 RESID 906 (S): H 8.362 8.362 7.670 0.692 RESID 907 (G): N 110.875 110.875 111.943 -1.068 RESID 907 (G): C 173.335 173.335 173.014 0.321 RESID 907 (G): CA 45.010 45.010 44.918 0.092 RESID 907 (G): H 8.437 8.437 8.258 0.179 N HA C CA CB H RESID 79 (R): -0.347 -0.216 0.500 -0.551 0.008 -0.456 RESID 80 (L): 11.368 -0.406 0.924 1.584 1.108 0.688 RESID 81 (F): 2.122 0.610 -0.331 -2.726 2.071 0.773 RESID 82 (G): 1.424 ----- 0.173 1.006 ----- -0.230 RESID 83 (N): -4.866 0.345 0.813 -1.195 0.314 -0.235 RESID 84 (S): -3.619 ----- ----- 0.576 -0.144 0.193 RESID 85 (G): -0.919 ----- 0.516 -0.057 ----- -0.001 RESID 86 (A): -3.333 -0.646 -0.124 0.034 -1.127 -0.375 RESID 87 (C): 1.622 -0.716 2.745 1.920 1.905 -0.300 RESID 88 (S): 5.965 -0.126 -2.311 1.041 0.207 0.551 RESID 89 (A): 0.312 0.525 -0.457 -0.463 2.220 1.133 RESID 90 (C): 1.462 0.303 1.468 -0.138 2.409 0.277 RESID 91 (G): 2.466 ----- 0.534 1.428 ----- -0.352 RESID 92 (Q): 0.295 -0.279 0.482 1.726 -2.533 0.504 RESID 93 (S): -1.826 ----- -1.107 0.654 -0.015 -0.065 RESID 94 (I): 1.898 -0.257 ----- -0.386 1.531 0.261 RESID 95 (P): ----- -0.153 -0.960 1.057 0.618 ----- RESID 96 (A): 0.651 -0.175 0.435 0.844 0.976 -0.302 RESID 97 (S): -4.213 -0.229 -0.243 0.104 -0.195 -0.088 RESID 98 (E): 2.102 -0.262 0.681 0.427 -0.395 0.014 RESID 99 (L): 0.398 -0.250 0.097 0.710 -1.439 -0.187 RESID 100 (V): -3.564 0.413 1.680 -0.632 1.056 -0.144 RESID 101 (M): -4.709 0.001 1.078 -1.751 -0.216 -0.633 RESID 102 (R): -2.844 0.567 -0.116 -0.148 1.921 -0.450 RESID 103 (A): -3.806 0.321 -1.102 -0.941 1.715 -0.239 RESID 104 (Q): 4.979 -0.595 -0.275 1.029 -4.806 1.378 RESID 105 (G): -9.913 ----- -0.793 0.245 ----- -0.286 RESID 106 (N): -1.562 0.015 0.237 -0.934 1.620 -0.133 RESID 107 (V): -1.863 0.701 -0.372 0.176 0.574 0.294 RESID 108 (Y): -0.390 1.108 2.989 -0.130 0.899 -0.052 RESID 109 (H): 3.735 -0.059 1.694 4.125 -0.961 -0.085 RESID 110 (L): 5.252 -0.154 2.206 1.185 -1.310 -0.070 RESID 111 (K): -4.151 -0.164 -0.575 -0.554 0.096 0.375 RESID 112 (C): 1.131 -0.206 -1.678 0.960 5.313 -0.676 RESID 113 (F): 1.732 -0.304 -1.080 0.845 -0.485 -0.535 RESID 114 (T): -3.363 -0.545 -1.331 -1.889 0.283 -0.929 RESID 115 (C): 2.446 -0.703 1.061 1.742 2.784 -0.454 RESID 116 (S): 8.265 -0.537 -0.357 2.048 1.429 0.350 RESID 117 (T): 5.588 -0.105 -0.626 1.161 -0.828 1.210 RESID 118 (C): 1.854 -0.633 2.242 1.663 1.169 0.128 RESID 119 (R): -3.953 0.114 0.282 0.927 -0.587 -0.462 RESID 120 (N): 0.607 0.143 0.387 0.714 -0.718 0.367 RESID 121 (R): -3.014 -0.440 -0.264 0.944 0.151 0.057 RESID 122 (L): -1.094 0.262 -0.350 -1.133 -0.780 -0.378 RESID 123 (V): 4.233 -0.047 -0.382 1.917 -1.236 0.538 RESID 124 (P): ----- -0.520 -0.224 0.492 0.666 ----- RESID 125 (G): -0.460 ----- 0.727 0.195 ----- -0.189 RESID 126 (D): 1.845 -0.145 1.720 1.585 -2.525 0.371 RESID 127 (R): 3.045 0.193 0.114 -0.575 -0.176 0.098 RESID 128 (F): -5.057 0.357 -1.356 -0.894 0.938 0.336 RESID 129 (H): -5.820 0.201 0.771 0.444 2.391 0.587 RESID 130 (Y): -1.976 0.535 0.075 -0.434 1.927 0.356 RESID 131 (I): -1.699 0.108 0.508 -0.788 1.517 -0.031 RESID 132 (N): -0.362 -0.000 0.759 0.028 -0.299 0.135 RESID 133 (G): -0.327 ----- 1.075 0.739 ----- -0.349 RESID 134 (S): 3.461 0.228 -1.835 0.672 0.141 0.557 RESID 135 (L): -1.783 0.361 2.380 -1.093 2.528 -0.254 RESID 136 (F): -2.644 1.018 1.139 0.229 1.219 0.319 RESID 137 (C): 2.586 -0.304 0.127 1.625 -1.298 0.488 RESID 138 (E): -2.553 0.002 -0.045 0.804 0.257 -0.397 RESID 139 (H): -2.114 -0.079 -0.372 -0.761 -1.434 0.372 RESID 140 (D): 1.258 0.218 -1.150 1.409 0.858 0.262 RESID 141 (R): -0.013 -0.505 -0.489 -1.387 -0.650 -0.161 RESID 142 (P): ----- -0.174 -0.089 0.723 0.567 ----- RESID 143 (T): -1.118 -0.064 -0.398 -0.728 1.007 0.136 RESID 144 (A): 1.365 0.002 1.078 -0.653 -0.098 -0.007 RESID 145 (L): 1.505 -0.191 2.495 0.136 -1.582 0.583 RESID 146 (I): 2.943 0.289 1.341 0.213 1.685 -0.377 RESID 405 (A): 4.699 0.619 ----- -0.151 -1.517 1.137 RESID 406 (P): ----- 0.212 -1.523 -1.104 0.750 ----- RESID 407 (F): -4.781 -0.115 0.315 1.674 -0.890 -0.605 RESID 408 (P): ----- 0.028 0.017 0.398 1.468 ----- RESID 409 (E): -2.889 0.102 -0.324 -0.260 2.062 -0.217 RESID 410 (A): 1.693 -0.321 1.237 0.736 -0.395 0.160 RESID 411 (A): -3.218 -0.389 1.331 0.972 -0.614 0.178 RESID 412 (L): -1.057 -0.058 -0.072 0.249 -1.466 0.223 RESID 413 (P): ----- -0.766 0.482 0.974 -0.533 ----- RESID 414 (T): -1.547 -0.038 -0.723 0.122 -0.133 0.134 RESID 415 (S): 1.368 0.065 -1.154 -1.262 0.230 0.018 RESID 416 (H): -2.850 0.194 -2.151 -0.570 -0.378 -0.349 RESID 417 (P): ----- -0.030 -0.634 -0.062 -0.153 ----- RESID 902 (G): -2.232 ----- ----- 0.725 ----- 0.056 RESID 903 (S): -4.282 0.060 ----- 0.466 1.486 0.413 RESID 904 (G): -6.000 ----- -0.008 -0.610 ----- 0.233 RESID 905 (G): -3.198 ----- -0.636 0.994 ----- -0.089 RESID 906 (S): -3.438 0.161 0.891 -1.305 0.274 0.692 RESID 907 (G): -1.068 ----- 0.321 0.092 ----- 0.179 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 81 Average Difference: 0.316 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 94 Average Difference: 0.015 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 83 Average Difference: -0.171 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 88 Average Difference: -0.249 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 78 Average Difference: -0.306 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 81 Average Difference: -0.074 +/- 0.444 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 123.961 0.454 RESID 78 (I): HA 4.042 4.042 4.446 -0.404 RESID 78 (I): C 175.260 175.260 175.598 -0.338 RESID 78 (I): CA 60.727 60.727 61.406 -0.679 RESID 78 (I): CB 38.922 38.922 39.281 -0.359 RESID 78 (I): H 8.025 8.025 8.661 -0.636 RESID 79 (R): N 125.999 125.999 125.003 0.996 RESID 79 (R): HA 4.215 4.215 4.408 -0.193 RESID 79 (R): C 175.494 175.494 175.250 0.244 RESID 79 (R): CA 55.856 55.856 55.955 -0.099 RESID 79 (R): CB 30.774 30.774 31.476 -0.702 RESID 79 (R): H 8.249 8.249 8.687 -0.438 RESID 80 (L): N 124.427 124.427 117.894 6.533 RESID 80 (L): HA 4.292 4.292 4.503 -0.211 RESID 80 (L): C 176.785 176.785 175.910 0.875 RESID 80 (L): CA 54.820 54.820 54.084 0.736 RESID 80 (L): CB 42.520 42.520 43.480 -0.960 RESID 80 (L): H 8.190 8.190 7.485 0.705 RESID 81 (F): N 120.462 120.462 119.759 0.703 RESID 81 (F): HA 4.624 4.624 4.448 0.176 RESID 81 (F): C 176.212 176.212 177.085 -0.873 RESID 81 (F): CA 57.570 57.570 60.726 -3.156 RESID 81 (F): CB 39.802 39.802 39.364 0.438 RESID 81 (F): H 8.244 8.244 8.176 0.068 RESID 82 (G): N 110.003 110.003 106.757 3.246 RESID 82 (G): C 173.730 173.730 173.135 0.595 RESID 82 (G): CA 45.415 45.415 44.372 1.043 RESID 82 (G): H 8.351 8.351 8.597 -0.246 RESID 83 (N): N 118.840 118.840 123.610 -4.770 RESID 83 (N): HA 4.794 4.794 4.449 0.345 RESID 83 (N): C 175.312 175.312 174.523 0.789 RESID 83 (N): CA 52.996 52.996 54.364 -1.369 RESID 83 (N): CB 39.137 39.137 38.488 0.649 RESID 83 (N): H 8.325 8.325 8.239 0.086 RESID 84 (S): N 116.555 116.555 121.565 -5.010 RESID 84 (S): CA 58.823 58.823 59.030 -0.207 RESID 84 (S): CB 63.887 63.887 65.578 -1.691 RESID 84 (S): H 8.463 8.463 8.027 0.436 RESID 85 (G): N 109.826 109.826 110.028 -0.202 RESID 85 (G): C 172.709 172.709 171.765 0.944 RESID 85 (G): CA 45.153 45.153 45.353 -0.200 RESID 85 (G): H 8.341 8.341 8.379 -0.038 RESID 86 (A): N 122.100 122.100 126.983 -4.883 RESID 86 (A): HA 4.447 4.447 5.011 -0.564 RESID 86 (A): C 175.383 175.383 176.214 -0.831 RESID 86 (A): CA 50.523 50.523 50.031 0.492 RESID 86 (A): CB 20.712 20.712 21.723 -1.011 RESID 86 (A): H 7.703 7.703 8.055 -0.352 RESID 87 (C): N 121.922 121.922 119.821 2.101 RESID 87 (C): HA 4.197 4.197 4.256 -0.059 RESID 87 (C): C 178.454 178.454 176.510 1.944 RESID 87 (C): CA 58.515 58.515 59.565 -1.050 RESID 87 (C): CB 31.600 31.600 27.930 3.670 RESID 87 (C): H 7.968 7.968 8.528 -0.560 RESID 88 (S): N 126.804 126.804 122.904 3.900 RESID 88 (S): HA 4.174 4.174 4.529 -0.355 RESID 88 (S): C 173.647 173.647 174.082 -0.435 RESID 88 (S): CA 62.158 62.158 59.798 2.360 RESID 88 (S): CB 63.401 63.401 62.574 0.827 RESID 88 (S): H 9.202 9.202 8.618 0.584 RESID 89 (A): N 123.763 123.763 124.144 -0.381 RESID 89 (A): HA 4.836 4.836 4.512 0.324 RESID 89 (A): C 178.007 178.007 178.132 -0.125 RESID 89 (A): CA 53.933 53.933 53.535 0.398 RESID 89 (A): CB 21.245 21.245 19.453 1.792 RESID 89 (A): H 8.964 8.964 8.001 0.963 RESID 90 (C): N 115.099 115.099 115.345 -0.246 RESID 90 (C): HA 5.032 5.032 4.619 0.413 RESID 90 (C): C 177.164 177.164 176.029 1.135 RESID 90 (C): CA 58.754 58.754 58.563 0.191 RESID 90 (C): CB 31.688 31.688 28.662 3.026 RESID 90 (C): H 8.078 8.078 7.953 0.125 RESID 91 (G): N 112.869 112.869 109.351 3.518 RESID 91 (G): C 173.725 173.725 174.677 -0.952 RESID 91 (G): CA 46.303 46.303 45.029 1.274 RESID 91 (G): H 7.996 7.996 8.321 -0.325 RESID 92 (Q): N 119.848 119.848 120.831 -0.983 RESID 92 (Q): HA 4.575 4.575 4.702 -0.127 RESID 92 (Q): C 176.015 176.015 175.894 0.121 RESID 92 (Q): CA 54.954 54.954 53.679 1.275 RESID 92 (Q): CB 30.026 30.026 30.360 -0.334 RESID 92 (Q): H 8.341 8.341 7.614 0.727 RESID 93 (S): N 116.734 116.734 117.881 -1.147 RESID 93 (S): C 173.776 173.776 174.848 -1.072 RESID 93 (S): CA 59.491 59.491 59.557 -0.066 RESID 93 (S): CB 63.707 63.707 63.632 0.076 RESID 93 (S): H 8.656 8.656 8.716 -0.060 RESID 94 (I): N 126.045 126.045 124.696 1.349 RESID 94 (I): HA 4.342 4.342 4.699 -0.357 RESID 94 (I): CA 58.525 58.525 58.744 -0.219 RESID 94 (I): CB 39.907 39.907 39.182 0.725 RESID 94 (I): H 8.281 8.281 8.640 -0.359 RESID 95 (P): HA 4.473 4.473 4.708 -0.235 RESID 95 (P): C 176.605 176.605 177.693 -1.088 RESID 95 (P): CA 62.852 62.852 61.870 0.982 RESID 95 (P): CB 32.791 32.791 32.264 0.527 RESID 96 (A): N 122.591 122.591 124.914 -2.323 RESID 96 (A): HA 4.000 4.000 4.173 -0.173 RESID 96 (A): C 177.763 177.763 177.864 -0.101 RESID 96 (A): CA 54.605 54.605 53.982 0.623 RESID 96 (A): CB 19.106 19.106 18.596 0.510 RESID 96 (A): H 8.400 8.400 8.713 -0.313 RESID 97 (S): N 107.288 107.288 111.993 -4.705 RESID 97 (S): HA 4.270 4.270 4.411 -0.141 RESID 97 (S): C 174.625 174.625 174.352 0.273 RESID 97 (S): CA 58.532 58.532 59.145 -0.613 RESID 97 (S): CB 63.538 63.538 62.982 0.556 RESID 97 (S): H 7.796 7.796 8.106 -0.310 RESID 98 (E): N 124.231 124.231 122.700 1.531 RESID 98 (E): HA 4.257 4.257 4.502 -0.245 RESID 98 (E): C 175.476 175.476 174.673 0.803 RESID 98 (E): CA 56.521 56.521 55.419 1.101 RESID 98 (E): CB 31.081 31.081 31.065 0.016 RESID 98 (E): H 7.649 7.649 7.601 0.048 RESID 99 (L): N 122.696 122.696 127.829 -5.133 RESID 99 (L): HA 4.505 4.505 4.416 0.089 RESID 99 (L): C 176.253 176.253 176.060 0.193 RESID 99 (L): CA 54.635 54.635 54.934 -0.299 RESID 99 (L): CB 42.967 42.967 42.688 0.279 RESID 99 (L): H 8.250 8.250 8.742 -0.492 RESID 100 (V): N 112.933 112.933 119.204 -6.271 RESID 100 (V): HA 4.903 4.903 4.536 0.367 RESID 100 (V): C 175.544 175.544 174.840 0.704 RESID 100 (V): CA 58.747 58.747 59.579 -0.832 RESID 100 (V): CB 35.898 35.898 33.890 2.008 RESID 100 (V): H 8.934 8.934 9.061 -0.127 RESID 101 (M): N 116.964 116.964 124.983 -8.019 RESID 101 (M): HA 4.676 4.676 4.484 0.192 RESID 101 (M): C 175.197 175.197 175.063 0.134 RESID 101 (M): CA 52.397 52.397 54.852 -2.455 RESID 101 (M): CB 34.490 34.490 32.576 1.914 RESID 101 (M): H 8.299 8.299 8.418 -0.119 RESID 102 (R): N 122.278 122.278 125.863 -3.585 RESID 102 (R): HA 5.154 5.154 4.730 0.424 RESID 102 (R): C 175.008 175.008 174.985 0.023 RESID 102 (R): CA 54.850 54.850 56.158 -1.308 RESID 102 (R): CB 32.335 32.335 32.276 0.059 RESID 102 (R): H 8.112 8.112 7.930 0.182 RESID 103 (A): N 123.373 123.373 126.496 -3.123 RESID 103 (A): HA 4.599 4.599 4.618 -0.019 RESID 103 (A): C 176.137 176.137 175.825 0.312 RESID 103 (A): CA 52.049 52.049 51.087 0.962 RESID 103 (A): CB 21.835 21.835 20.712 1.123 RESID 103 (A): H 8.129 8.129 8.905 -0.776 RESID 104 (Q): N 120.352 120.352 121.587 -1.235 RESID 104 (Q): HA 3.802 3.802 4.145 -0.343 RESID 104 (Q): C 175.032 175.032 176.821 -1.789 RESID 104 (Q): CA 56.385 56.385 56.185 0.200 RESID 104 (Q): CB 25.801 25.801 26.828 -1.027 RESID 104 (Q): H 9.312 9.312 8.065 1.247 RESID 105 (G): N 105.580 105.580 112.009 -6.429 RESID 105 (G): C 173.414 173.414 173.406 0.008 RESID 105 (G): CA 45.475 45.475 45.293 0.182 RESID 105 (G): H 8.493 8.493 8.528 -0.035 RESID 106 (N): N 120.347 120.347 118.813 1.534 RESID 106 (N): HA 4.820 4.820 4.672 0.148 RESID 106 (N): C 174.060 174.060 173.415 0.645 RESID 106 (N): CA 51.777 51.777 52.116 -0.339 RESID 106 (N): CB 41.604 41.604 40.267 1.337 RESID 106 (N): H 8.085 8.085 7.932 0.153 RESID 107 (V): N 118.992 118.992 117.528 1.464 RESID 107 (V): HA 4.774 4.774 4.267 0.507 RESID 107 (V): C 173.066 173.066 174.027 -0.961 RESID 107 (V): CA 60.576 60.576 60.554 0.022 RESID 107 (V): CB 34.475 34.475 32.395 2.080 RESID 107 (V): H 8.207 8.207 8.187 0.020 RESID 108 (Y): N 121.397 121.397 122.195 -0.798 RESID 108 (Y): HA 5.930 5.930 5.082 0.848 RESID 108 (Y): C 177.709 177.709 175.781 1.928 RESID 108 (Y): CA 56.002 56.002 55.827 0.175 RESID 108 (Y): CB 42.938 42.938 42.624 0.314 RESID 108 (Y): H 8.681 8.681 8.438 0.243 RESID 109 (H): N 120.399 120.399 117.005 3.394 RESID 109 (H): HA 4.757 4.757 4.836 -0.079 RESID 109 (H): C 178.297 178.297 176.526 1.771 RESID 109 (H): CA 59.269 59.269 55.273 3.996 RESID 109 (H): CB 31.439 31.439 32.211 -0.772 RESID 109 (H): H 8.681 8.681 8.905 -0.224 RESID 110 (L): N 124.629 124.629 119.106 5.523 RESID 110 (L): HA 3.882 3.882 4.065 -0.183 RESID 110 (L): C 180.956 180.956 177.831 3.125 RESID 110 (L): CA 60.072 60.072 58.055 2.017 RESID 110 (L): CB 40.482 40.482 42.103 -1.621 RESID 110 (L): H 8.924 8.924 9.084 -0.160 RESID 111 (K): N 112.542 112.542 115.508 -2.966 RESID 111 (K): HA 3.996 3.996 4.201 -0.205 RESID 111 (K): C 176.711 176.711 177.712 -1.001 RESID 111 (K): CA 57.937 57.937 58.706 -0.769 RESID 111 (K): CB 31.709 31.709 32.003 -0.294 RESID 111 (K): H 8.586 8.586 8.073 0.513 RESID 112 (C): N 117.897 117.897 116.566 1.331 RESID 112 (C): HA 4.392 4.392 4.711 -0.319 RESID 112 (C): C 173.923 173.923 175.784 -1.861 RESID 112 (C): CA 60.255 60.255 60.000 0.255 RESID 112 (C): CB 31.434 31.434 25.708 5.726 RESID 112 (C): H 7.439 7.439 8.384 -0.945 RESID 113 (F): N 126.150 126.150 124.507 1.643 RESID 113 (F): HA 4.081 4.081 4.471 -0.390 RESID 113 (F): C 172.777 172.777 173.622 -0.845 RESID 113 (F): CA 57.131 57.131 55.603 1.528 RESID 113 (F): CB 36.809 36.809 37.683 -0.874 RESID 113 (F): H 7.467 7.467 8.157 -0.690 RESID 114 (T): N 112.302 112.302 114.100 -1.798 RESID 114 (T): HA 4.577 4.577 4.695 -0.118 RESID 114 (T): C 172.592 172.592 173.488 -0.896 RESID 114 (T): CA 57.922 57.922 59.406 -1.484 RESID 114 (T): CB 72.187 72.187 71.071 1.116 RESID 114 (T): H 6.895 6.895 7.474 -0.579 RESID 115 (C): N 121.388 121.388 121.493 -0.105 RESID 115 (C): HA 3.790 3.790 4.309 -0.519 RESID 115 (C): C 177.309 177.309 176.810 0.499 RESID 115 (C): CA 59.284 59.284 59.950 -0.666 RESID 115 (C): CB 31.621 31.621 28.523 3.098 RESID 115 (C): H 7.981 7.981 8.311 -0.330 RESID 116 (S): N 127.333 127.333 122.069 5.264 RESID 116 (S): HA 4.066 4.066 4.510 -0.444 RESID 116 (S): C 174.522 174.522 175.226 -0.704 RESID 116 (S): CA 61.507 61.507 61.348 0.159 RESID 116 (S): CB 63.619 63.619 63.260 0.359 RESID 116 (S): H 9.064 9.064 8.825 0.239 RESID 117 (T): N 121.020 121.020 115.266 5.754 RESID 117 (T): HA 4.384 4.384 4.501 -0.117 RESID 117 (T): C 174.713 174.713 175.690 -0.977 RESID 117 (T): CA 65.378 65.378 63.958 1.420 RESID 117 (T): CB 69.656 69.656 69.699 -0.043 RESID 117 (T): H 8.939 8.939 8.275 0.664 RESID 118 (C): N 120.215 120.215 117.819 2.396 RESID 118 (C): HA 4.348 4.348 4.631 -0.283 RESID 118 (C): C 176.041 176.041 174.973 1.068 RESID 118 (C): CA 59.487 59.487 57.661 1.826 RESID 118 (C): CB 29.824 29.824 28.896 0.927 RESID 118 (C): H 8.180 8.180 8.184 -0.004 RESID 119 (R): N 114.664 114.664 118.540 -3.876 RESID 119 (R): HA 4.111 4.111 4.121 -0.010 RESID 119 (R): C 174.910 174.910 174.904 0.006 RESID 119 (R): CA 57.573 57.573 57.004 0.569 RESID 119 (R): CB 26.358 26.358 28.120 -1.762 RESID 119 (R): H 7.545 7.545 8.214 -0.669 RESID 120 (N): N 118.962 118.962 118.633 0.329 RESID 120 (N): HA 4.752 4.752 4.620 0.132 RESID 120 (N): C 175.950 175.950 175.254 0.696 RESID 120 (N): CA 53.504 53.504 53.752 -0.248 RESID 120 (N): CB 39.298 39.298 39.315 -0.017 RESID 120 (N): H 8.232 8.232 7.698 0.534 RESID 121 (R): N 122.104 122.104 126.303 -4.199 RESID 121 (R): HA 3.985 3.985 4.183 -0.198 RESID 121 (R): C 175.638 175.638 176.028 -0.390 RESID 121 (R): CA 57.184 57.184 56.645 0.539 RESID 121 (R): CB 30.567 30.567 30.170 0.397 RESID 121 (R): H 8.603 8.603 8.637 -0.034 RESID 122 (L): N 127.225 127.225 128.885 -1.660 RESID 122 (L): HA 4.529 4.529 4.240 0.289 RESID 122 (L): C 175.345 175.345 175.632 -0.287 RESID 122 (L): CA 53.827 53.827 55.588 -1.761 RESID 122 (L): CB 41.572 41.572 42.725 -1.153 RESID 122 (L): H 8.094 8.094 7.860 0.234 RESID 123 (V): N 121.030 121.030 120.139 0.891 RESID 123 (V): HA 4.475 4.475 4.502 -0.027 RESID 123 (V): C 173.190 173.190 173.753 -0.563 RESID 123 (V): CA 59.031 59.031 57.980 1.051 RESID 123 (V): CB 31.454 31.454 33.641 -2.187 RESID 123 (V): H 8.416 8.416 8.368 0.048 RESID 124 (P): HA 3.640 3.640 3.864 -0.224 RESID 124 (P): C 177.425 177.425 176.888 0.537 RESID 124 (P): CA 64.032 64.032 63.052 0.980 RESID 124 (P): CB 31.235 31.235 30.204 1.031 RESID 125 (G): N 113.120 113.120 113.263 -0.143 RESID 125 (G): C 174.384 174.384 173.805 0.579 RESID 125 (G): CA 45.103 45.103 44.959 0.144 RESID 125 (G): H 8.574 8.574 8.390 0.184 RESID 126 (D): N 122.488 122.488 121.060 1.428 RESID 126 (D): HA 4.723 4.723 5.012 -0.289 RESID 126 (D): C 176.558 176.558 174.904 1.654 RESID 126 (D): CA 54.324 54.324 52.547 1.777 RESID 126 (D): CB 41.602 41.602 42.849 -1.247 RESID 126 (D): H 8.476 8.476 8.052 0.424 RESID 127 (R): N 122.074 122.074 117.935 4.139 RESID 127 (R): HA 5.047 5.047 5.345 -0.298 RESID 127 (R): C 175.671 175.671 175.725 -0.054 RESID 127 (R): CA 55.559 55.559 56.755 -1.196 RESID 127 (R): CB 30.862 30.862 31.302 -0.440 RESID 127 (R): H 8.697 8.697 8.382 0.315 RESID 128 (F): N 120.179 120.179 120.426 -0.247 RESID 128 (F): HA 5.194 5.194 4.910 0.284 RESID 128 (F): C 171.304 171.304 172.685 -1.381 RESID 128 (F): CA 55.427 55.427 57.261 -1.834 RESID 128 (F): CB 43.513 43.513 42.500 1.013 RESID 128 (F): H 8.869 8.869 8.702 0.167 RESID 129 (H): N 118.586 118.586 123.141 -4.555 RESID 129 (H): HA 4.681 4.681 4.536 0.145 RESID 129 (H): C 173.764 173.764 172.798 0.966 RESID 129 (H): CA 54.810 54.810 54.505 0.305 RESID 129 (H): CB 34.983 34.983 34.210 0.773 RESID 129 (H): H 9.292 9.292 8.925 0.367 RESID 130 (Y): N 125.995 125.995 127.247 -1.252 RESID 130 (Y): HA 5.719 5.719 5.393 0.326 RESID 130 (Y): C 174.625 174.625 174.294 0.331 RESID 130 (Y): CA 56.182 56.182 56.895 -0.713 RESID 130 (Y): CB 40.279 40.279 39.362 0.917 RESID 130 (Y): H 8.865 8.865 8.540 0.325 RESID 131 (I): N 126.610 126.610 126.109 0.501 RESID 131 (I): HA 4.323 4.323 4.372 -0.049 RESID 131 (I): C 175.516 175.516 175.167 0.349 RESID 131 (I): CA 59.727 59.727 60.541 -0.814 RESID 131 (I): CB 41.170 41.170 41.411 -0.241 RESID 131 (I): H 8.889 8.889 8.208 0.681 RESID 132 (N): N 126.614 126.614 124.515 2.099 RESID 132 (N): HA 4.361 4.361 4.346 0.015 RESID 132 (N): C 175.421 175.421 175.486 -0.065 RESID 132 (N): CA 53.933 53.933 53.677 0.256 RESID 132 (N): CB 37.340 37.340 38.465 -1.125 RESID 132 (N): H 9.375 9.375 9.288 0.087 RESID 133 (G): N 102.667 102.667 103.696 -1.029 RESID 133 (G): C 173.969 173.969 173.388 0.581 RESID 133 (G): CA 45.395 45.395 45.354 0.041 RESID 133 (G): H 7.417 7.417 8.465 -1.048 RESID 134 (S): N 117.123 117.123 114.304 2.819 RESID 134 (S): HA 4.743 4.743 4.389 0.354 RESID 134 (S): C 170.825 170.825 172.347 -1.522 RESID 134 (S): CA 57.754 57.754 56.904 0.850 RESID 134 (S): CB 66.060 66.060 66.117 -0.057 RESID 134 (S): H 7.639 7.639 6.998 0.641 RESID 135 (L): N 122.242 122.242 123.801 -1.559 RESID 135 (L): HA 5.214 5.214 4.948 0.266 RESID 135 (L): C 177.735 177.735 175.550 2.185 RESID 135 (L): CA 53.429 53.429 54.068 -0.638 RESID 135 (L): CB 44.685 44.685 42.297 2.388 RESID 135 (L): H 8.236 8.236 7.746 0.490 RESID 136 (F): N 118.689 118.689 121.035 -2.346 RESID 136 (F): HA 5.990 5.990 5.273 0.717 RESID 136 (F): C 175.971 175.971 175.533 0.438 RESID 136 (F): CA 56.904 56.904 56.029 0.875 RESID 136 (F): CB 44.329 44.329 42.939 1.390 RESID 136 (F): H 9.221 9.221 8.982 0.239 RESID 137 (C): N 121.328 121.328 117.972 3.356 RESID 137 (C): HA 4.966 4.966 4.997 -0.031 RESID 137 (C): C 175.030 175.030 174.257 0.773 RESID 137 (C): CA 57.553 57.553 56.229 1.324 RESID 137 (C): CB 30.225 30.225 31.227 -1.002 RESID 137 (C): H 9.716 9.716 8.601 1.115 RESID 138 (E): N 118.055 118.055 119.994 -1.939 RESID 138 (E): HA 4.143 4.143 4.065 0.078 RESID 138 (E): C 178.535 178.535 178.524 0.011 RESID 138 (E): CA 59.569 59.569 59.560 0.009 RESID 138 (E): CB 29.895 29.895 30.094 -0.199 RESID 138 (E): H 8.476 8.476 8.930 -0.454 RESID 139 (H): N 117.190 117.190 118.472 -1.282 RESID 139 (H): HA 4.430 4.430 4.510 -0.080 RESID 139 (H): C 175.584 175.584 175.815 -0.231 RESID 139 (H): CA 58.130 58.130 58.233 -0.103 RESID 139 (H): CB 28.946 28.946 30.110 -1.164 RESID 139 (H): H 8.365 8.365 7.756 0.609 RESID 140 (D): N 118.373 118.373 117.717 0.656 RESID 140 (D): HA 4.956 4.956 4.723 0.233 RESID 140 (D): C 174.258 174.258 174.593 -0.335 RESID 140 (D): CA 54.319 54.319 53.639 0.680 RESID 140 (D): CB 42.317 42.317 41.669 0.648 RESID 140 (D): H 8.082 8.082 7.686 0.396 RESID 141 (R): N 121.880 121.880 122.063 -0.183 RESID 141 (R): HA 3.616 3.616 3.982 -0.366 RESID 141 (R): C 173.939 173.939 173.915 0.024 RESID 141 (R): CA 54.722 54.722 55.319 -0.597 RESID 141 (R): CB 29.423 29.423 29.813 -0.390 RESID 141 (R): H 7.120 7.120 6.948 0.172 RESID 142 (P): HA 4.250 4.250 4.210 0.040 RESID 142 (P): C 176.688 176.688 176.461 0.227 RESID 142 (P): CA 62.699 62.699 62.877 -0.178 RESID 142 (P): CB 31.249 31.249 31.728 -0.479 RESID 143 (T): N 115.472 115.472 116.193 -0.721 RESID 143 (T): HA 3.924 3.924 4.140 -0.216 RESID 143 (T): C 174.890 174.890 175.620 -0.730 RESID 143 (T): CA 63.099 63.099 63.738 -0.639 RESID 143 (T): CB 69.197 69.197 68.668 0.528 RESID 143 (T): H 8.015 8.015 8.296 -0.281 RESID 144 (A): N 124.502 124.502 124.198 0.304 RESID 144 (A): HA 4.200 4.200 4.421 -0.221 RESID 144 (A): C 177.656 177.656 177.688 -0.032 RESID 144 (A): CA 52.807 52.807 51.973 0.834 RESID 144 (A): CB 19.005 19.005 18.837 0.168 RESID 144 (A): H 8.130 8.130 7.509 0.621 RESID 145 (L): N 119.506 119.506 122.074 -2.568 RESID 145 (L): HA 4.276 4.276 4.370 -0.094 RESID 145 (L): C 177.574 177.574 175.326 2.248 RESID 145 (L): CA 55.067 55.067 54.275 0.792 RESID 145 (L): CB 42.231 42.231 41.239 0.992 RESID 145 (L): H 7.897 7.897 8.161 -0.264 RESID 146 (I): N 120.683 120.683 123.486 -2.803 RESID 146 (I): HA 4.055 4.055 4.307 -0.252 RESID 146 (I): C 176.259 176.259 174.475 1.784 RESID 146 (I): CA 61.486 61.486 60.529 0.957 RESID 146 (I): CB 38.629 38.629 39.585 -0.956 RESID 146 (I): H 7.842 7.842 7.861 -0.019 RESID 405 (A): N 133.214 133.214 127.162 6.052 RESID 405 (A): HA 4.471 4.471 4.087 0.384 RESID 405 (A): CA 50.818 50.818 51.830 -1.012 RESID 405 (A): CB 17.047 17.047 18.675 -1.628 RESID 405 (A): H 9.651 9.651 8.419 1.232 RESID 406 (P): HA 4.587 4.587 4.429 0.158 RESID 406 (P): C 174.175 174.175 176.093 -1.918 RESID 406 (P): CA 61.942 61.942 63.296 -1.354 RESID 406 (P): CB 32.989 32.989 31.827 1.162 RESID 407 (F): N 113.077 113.077 114.075 -0.998 RESID 407 (F): HA 4.504 4.504 4.125 0.379 RESID 407 (F): C 174.954 174.954 173.540 1.414 RESID 407 (F): CA 57.263 57.263 57.384 -0.121 RESID 407 (F): CB 38.318 38.318 37.818 0.500 RESID 407 (F): H 7.899 7.899 7.507 0.392 RESID 408 (P): HA 4.753 4.753 4.721 0.032 RESID 408 (P): C 175.865 175.865 175.437 0.428 RESID 408 (P): CA 62.926 62.926 62.315 0.611 RESID 408 (P): CB 33.457 33.457 32.137 1.320 RESID 409 (E): N 119.349 119.349 122.831 -3.482 RESID 409 (E): HA 4.723 4.723 4.655 0.068 RESID 409 (E): C 174.291 174.291 174.653 -0.362 RESID 409 (E): CA 54.180 54.180 54.178 0.002 RESID 409 (E): CB 34.429 34.429 32.484 1.945 RESID 409 (E): H 8.813 8.813 9.037 -0.224 RESID 410 (A): N 124.017 124.017 121.826 2.191 RESID 410 (A): HA 4.331 4.331 4.598 -0.267 RESID 410 (A): C 178.181 178.181 177.245 0.936 RESID 410 (A): CA 52.241 52.241 51.554 0.687 RESID 410 (A): CB 19.102 19.102 19.911 -0.809 RESID 410 (A): H 8.562 8.562 8.301 0.261 RESID 411 (A): N 124.837 124.837 127.264 -2.427 RESID 411 (A): HA 3.929 3.929 4.458 -0.529 RESID 411 (A): C 178.042 178.042 176.841 1.201 RESID 411 (A): CA 54.247 54.247 51.055 3.192 RESID 411 (A): CB 18.730 18.730 20.120 -1.390 RESID 411 (A): H 8.475 8.475 8.247 0.228 RESID 412 (L): N 119.893 119.893 120.613 -0.720 RESID 412 (L): HA 4.708 4.708 4.366 0.342 RESID 412 (L): C 174.281 174.281 174.878 -0.597 RESID 412 (L): CA 52.130 52.130 53.709 -1.579 RESID 412 (L): CB 42.645 42.645 42.043 0.602 RESID 412 (L): H 8.075 8.075 8.184 -0.109 RESID 413 (P): HA 4.453 4.453 4.617 -0.164 RESID 413 (P): C 177.094 177.094 176.497 0.597 RESID 413 (P): CA 63.001 63.001 62.438 0.563 RESID 413 (P): CB 32.179 32.179 32.303 -0.124 RESID 414 (T): N 114.256 114.256 119.915 -5.659 RESID 414 (T): HA 4.294 4.294 4.340 -0.046 RESID 414 (T): C 174.480 174.480 175.179 -0.699 RESID 414 (T): CA 61.757 61.757 62.395 -0.638 RESID 414 (T): CB 69.712 69.712 69.929 -0.217 RESID 414 (T): H 8.177 8.177 8.229 -0.052 RESID 415 (S): N 117.918 117.918 118.586 -0.668 RESID 415 (S): HA 4.424 4.424 4.266 0.158 RESID 415 (S): C 173.689 173.689 173.988 -0.299 RESID 415 (S): CA 58.072 58.072 59.280 -1.208 RESID 415 (S): CB 63.852 63.852 63.739 0.113 RESID 415 (S): H 8.193 8.193 8.500 -0.307 RESID 416 (H): N 121.537 121.537 120.586 0.951 RESID 416 (H): HA 4.942 4.942 4.665 0.277 RESID 416 (H): C 172.547 172.547 174.225 -1.678 RESID 416 (H): CA 53.702 53.702 54.388 -0.686 RESID 416 (H): CB 29.462 29.462 30.000 -0.538 RESID 416 (H): H 8.373 8.373 8.421 -0.048 RESID 417 (P): HA 4.421 4.421 4.439 -0.018 RESID 417 (P): C 176.060 176.060 176.467 -0.407 RESID 417 (P): CA 63.448 63.448 62.344 1.104 RESID 417 (P): CB 32.159 32.159 32.389 -0.230 RESID 902 (G): N 108.524 108.524 108.926 -0.402 RESID 902 (G): CA 45.359 45.359 44.492 0.867 RESID 902 (G): H 8.196 8.196 8.670 -0.474 RESID 903 (S): N 115.821 115.821 118.374 -2.553 RESID 903 (S): HA 4.403 4.403 4.334 0.069 RESID 903 (S): CA 58.602 58.602 58.349 0.253 RESID 903 (S): CB 63.762 63.762 62.167 1.595 RESID 903 (S): H 8.354 8.354 7.688 0.666 RESID 904 (G): N 110.847 110.847 116.048 -5.201 RESID 904 (G): C 174.889 174.889 176.046 -1.157 RESID 904 (G): CA 45.594 45.594 46.085 -0.491 RESID 904 (G): H 8.558 8.558 8.426 0.132 RESID 905 (G): N 108.922 108.922 111.707 -2.785 RESID 905 (G): C 174.452 174.452 174.132 0.320 RESID 905 (G): CA 45.549 45.549 44.864 0.685 RESID 905 (G): H 8.307 8.307 8.372 -0.065 RESID 906 (S): N 115.224 115.224 114.549 0.675 RESID 906 (S): HA 4.552 4.552 4.295 0.257 RESID 906 (S): C 175.108 175.108 173.833 1.275 RESID 906 (S): CA 58.647 58.647 58.703 -0.056 RESID 906 (S): CB 64.091 64.091 61.015 3.076 RESID 906 (S): H 8.362 8.362 7.569 0.793 RESID 907 (G): N 110.875 110.875 107.634 3.241 RESID 907 (G): C 173.335 173.335 173.041 0.294 RESID 907 (G): CA 45.010 45.010 44.766 0.244 RESID 907 (G): H 8.437 8.437 8.203 0.234 N HA C CA CB H RESID 79 (R): 0.996 -0.193 0.244 -0.099 -0.702 -0.438 RESID 80 (L): 6.533 -0.211 0.875 0.736 -0.960 0.705 RESID 81 (F): 0.703 0.176 -0.873 -3.156 0.438 0.068 RESID 82 (G): 3.246 ----- 0.595 1.043 ----- -0.246 RESID 83 (N): -4.770 0.345 0.789 -1.369 0.649 0.086 RESID 84 (S): -5.010 ----- ----- -0.207 -1.691 0.436 RESID 85 (G): -0.202 ----- 0.944 -0.200 ----- -0.038 RESID 86 (A): -4.883 -0.564 -0.831 0.492 -1.011 -0.352 RESID 87 (C): 2.101 -0.059 1.944 -1.050 3.670 -0.560 RESID 88 (S): 3.900 -0.355 -0.435 2.360 0.827 0.584 RESID 89 (A): -0.381 0.324 -0.125 0.398 1.792 0.963 RESID 90 (C): -0.246 0.413 1.135 0.191 3.026 0.125 RESID 91 (G): 3.518 ----- -0.952 1.274 ----- -0.325 RESID 92 (Q): -0.983 -0.127 0.121 1.275 -0.334 0.727 RESID 93 (S): -1.147 ----- -1.072 -0.066 0.076 -0.060 RESID 94 (I): 1.349 -0.357 ----- -0.219 0.725 -0.359 RESID 95 (P): ----- -0.235 -1.088 0.982 0.527 ----- RESID 96 (A): -2.323 -0.173 -0.101 0.623 0.510 -0.313 RESID 97 (S): -4.705 -0.141 0.273 -0.613 0.556 -0.310 RESID 98 (E): 1.531 -0.245 0.803 1.101 0.016 0.048 RESID 99 (L): -5.133 0.089 0.193 -0.299 0.279 -0.492 RESID 100 (V): -6.271 0.367 0.704 -0.832 2.008 -0.127 RESID 101 (M): -8.019 0.192 0.134 -2.455 1.914 -0.119 RESID 102 (R): -3.585 0.424 0.023 -1.308 0.059 0.182 RESID 103 (A): -3.123 -0.019 0.312 0.962 1.123 -0.776 RESID 104 (Q): -1.235 -0.343 -1.789 0.200 -1.027 1.247 RESID 105 (G): -6.429 ----- 0.008 0.182 ----- -0.035 RESID 106 (N): 1.534 0.148 0.645 -0.339 1.337 0.153 RESID 107 (V): 1.464 0.507 -0.961 0.022 2.080 0.020 RESID 108 (Y): -0.798 0.848 1.928 0.175 0.314 0.243 RESID 109 (H): 3.394 -0.079 1.771 3.996 -0.772 -0.224 RESID 110 (L): 5.523 -0.183 3.125 2.017 -1.621 -0.160 RESID 111 (K): -2.966 -0.205 -1.001 -0.769 -0.294 0.513 RESID 112 (C): 1.331 -0.319 -1.861 0.255 5.726 -0.945 RESID 113 (F): 1.643 -0.390 -0.845 1.528 -0.874 -0.690 RESID 114 (T): -1.798 -0.118 -0.896 -1.484 1.116 -0.579 RESID 115 (C): -0.105 -0.519 0.499 -0.666 3.098 -0.330 RESID 116 (S): 5.264 -0.444 -0.704 0.159 0.359 0.239 RESID 117 (T): 5.754 -0.117 -0.977 1.420 -0.043 0.664 RESID 118 (C): 2.396 -0.283 1.068 1.826 0.927 -0.004 RESID 119 (R): -3.876 -0.010 0.006 0.569 -1.762 -0.669 RESID 120 (N): 0.329 0.132 0.696 -0.248 -0.017 0.534 RESID 121 (R): -4.199 -0.198 -0.390 0.539 0.397 -0.034 RESID 122 (L): -1.660 0.289 -0.287 -1.761 -1.153 0.234 RESID 123 (V): 0.891 -0.027 -0.563 1.051 -2.187 0.048 RESID 124 (P): ----- -0.224 0.537 0.980 1.031 ----- RESID 125 (G): -0.143 ----- 0.579 0.144 ----- 0.184 RESID 126 (D): 1.428 -0.289 1.654 1.777 -1.247 0.424 RESID 127 (R): 4.139 -0.298 -0.054 -1.196 -0.440 0.315 RESID 128 (F): -0.247 0.284 -1.381 -1.834 1.013 0.167 RESID 129 (H): -4.555 0.145 0.966 0.305 0.773 0.367 RESID 130 (Y): -1.252 0.326 0.331 -0.713 0.917 0.325 RESID 131 (I): 0.501 -0.049 0.349 -0.814 -0.241 0.681 RESID 132 (N): 2.099 0.015 -0.065 0.256 -1.125 0.087 RESID 133 (G): -1.029 ----- 0.581 0.041 ----- -1.048 RESID 134 (S): 2.819 0.354 -1.522 0.850 -0.057 0.641 RESID 135 (L): -1.559 0.266 2.185 -0.638 2.388 0.490 RESID 136 (F): -2.346 0.717 0.438 0.875 1.390 0.239 RESID 137 (C): 3.356 -0.031 0.773 1.324 -1.002 1.115 RESID 138 (E): -1.939 0.078 0.011 0.009 -0.199 -0.454 RESID 139 (H): -1.282 -0.080 -0.231 -0.103 -1.164 0.609 RESID 140 (D): 0.656 0.233 -0.335 0.680 0.648 0.396 RESID 141 (R): -0.183 -0.366 0.024 -0.597 -0.390 0.172 RESID 142 (P): ----- 0.040 0.227 -0.178 -0.479 ----- RESID 143 (T): -0.721 -0.216 -0.730 -0.639 0.528 -0.281 RESID 144 (A): 0.304 -0.221 -0.032 0.834 0.168 0.621 RESID 145 (L): -2.568 -0.094 2.248 0.792 0.992 -0.264 RESID 146 (I): -2.803 -0.252 1.784 0.957 -0.956 -0.019 RESID 405 (A): 6.052 0.384 ----- -1.012 -1.628 1.232 RESID 406 (P): ----- 0.158 -1.918 -1.354 1.162 ----- RESID 407 (F): -0.998 0.379 1.414 -0.121 0.500 0.392 RESID 408 (P): ----- 0.032 0.428 0.611 1.320 ----- RESID 409 (E): -3.482 0.068 -0.362 0.002 1.945 -0.224 RESID 410 (A): 2.191 -0.267 0.936 0.687 -0.809 0.261 RESID 411 (A): -2.427 -0.529 1.201 3.192 -1.390 0.228 RESID 412 (L): -0.720 0.342 -0.597 -1.579 0.602 -0.109 RESID 413 (P): ----- -0.164 0.597 0.563 -0.124 ----- RESID 414 (T): -5.659 -0.046 -0.699 -0.638 -0.217 -0.052 RESID 415 (S): -0.668 0.158 -0.299 -1.208 0.113 -0.307 RESID 416 (H): 0.951 0.277 -1.678 -0.686 -0.538 -0.048 RESID 417 (P): ----- -0.018 -0.407 1.104 -0.230 ----- RESID 902 (G): -0.402 ----- ----- 0.867 ----- -0.474 RESID 903 (S): -2.553 0.069 ----- 0.253 1.595 0.666 RESID 904 (G): -5.201 ----- -1.157 -0.491 ----- 0.132 RESID 905 (G): -2.785 ----- 0.320 0.685 ----- -0.065 RESID 906 (S): 0.675 0.257 1.275 -0.056 3.076 0.793 RESID 907 (G): 3.241 ----- 0.294 0.244 ----- 0.234 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 81 Average Difference: 0.458 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 94 Average Difference: 0.001 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 83 Average Difference: -0.126 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 88 Average Difference: -0.133 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 78 Average Difference: -0.342 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 81 Average Difference: -0.079 +/- 0.478 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 120.914 3.501 RESID 78 (I): HA 4.042 4.042 4.307 -0.265 RESID 78 (I): C 175.260 175.260 174.496 0.764 RESID 78 (I): CA 60.727 60.727 61.404 -0.677 RESID 78 (I): CB 38.922 38.922 38.674 0.248 RESID 78 (I): H 8.025 8.025 7.887 0.138 RESID 79 (R): N 125.999 125.999 126.054 -0.055 RESID 79 (R): HA 4.215 4.215 4.487 -0.272 RESID 79 (R): C 175.494 175.494 174.378 1.116 RESID 79 (R): CA 55.856 55.856 55.534 0.322 RESID 79 (R): CB 30.774 30.774 31.470 -0.695 RESID 79 (R): H 8.249 8.249 8.554 -0.305 RESID 80 (L): N 124.427 124.427 119.140 5.287 RESID 80 (L): HA 4.292 4.292 4.803 -0.511 RESID 80 (L): C 176.785 176.785 176.460 0.325 RESID 80 (L): CA 54.820 54.820 54.651 0.169 RESID 80 (L): CB 42.520 42.520 44.355 -1.835 RESID 80 (L): H 8.190 8.190 7.636 0.554 RESID 81 (F): N 120.462 120.462 125.117 -4.655 RESID 81 (F): HA 4.624 4.624 4.576 0.048 RESID 81 (F): C 176.212 176.212 176.343 -0.131 RESID 81 (F): CA 57.570 57.570 57.744 -0.174 RESID 81 (F): CB 39.802 39.802 37.857 1.945 RESID 81 (F): H 8.244 8.244 9.654 -1.410 RESID 82 (G): N 110.003 110.003 113.464 -3.461 RESID 82 (G): C 173.730 173.730 174.770 -1.040 RESID 82 (G): CA 45.415 45.415 44.994 0.421 RESID 82 (G): H 8.351 8.351 8.584 -0.233 RESID 83 (N): N 118.840 118.840 117.719 1.121 RESID 83 (N): HA 4.794 4.794 4.469 0.325 RESID 83 (N): C 175.312 175.312 173.511 1.801 RESID 83 (N): CA 52.996 52.996 54.294 -1.298 RESID 83 (N): CB 39.137 39.137 37.567 1.570 RESID 83 (N): H 8.325 8.325 7.975 0.350 RESID 84 (S): N 116.555 116.555 115.970 0.585 RESID 84 (S): CA 58.823 58.823 57.614 1.209 RESID 84 (S): CB 63.887 63.887 64.655 -0.768 RESID 84 (S): H 8.463 8.463 7.863 0.600 RESID 85 (G): N 109.826 109.826 112.184 -2.358 RESID 85 (G): C 172.709 172.709 172.615 0.094 RESID 85 (G): CA 45.153 45.153 44.931 0.223 RESID 85 (G): H 8.341 8.341 8.436 -0.095 RESID 86 (A): N 122.100 122.100 125.105 -3.005 RESID 86 (A): HA 4.447 4.447 4.768 -0.321 RESID 86 (A): C 175.383 175.383 175.461 -0.078 RESID 86 (A): CA 50.523 50.523 51.617 -1.094 RESID 86 (A): CB 20.712 20.712 21.822 -1.110 RESID 86 (A): H 7.703 7.703 8.065 -0.362 RESID 87 (C): N 121.922 121.922 121.020 0.902 RESID 87 (C): HA 4.197 4.197 4.863 -0.666 RESID 87 (C): C 178.454 178.454 175.227 3.227 RESID 87 (C): CA 58.515 58.515 56.476 2.039 RESID 87 (C): CB 31.600 31.600 30.341 1.259 RESID 87 (C): H 7.968 7.968 8.266 -0.298 RESID 88 (S): N 126.804 126.804 118.771 8.033 RESID 88 (S): HA 4.174 4.174 4.360 -0.186 RESID 88 (S): C 173.647 173.647 175.511 -1.864 RESID 88 (S): CA 62.158 62.158 60.510 1.648 RESID 88 (S): CB 63.401 63.401 62.810 0.591 RESID 88 (S): H 9.202 9.202 8.327 0.875 RESID 89 (A): N 123.763 123.763 123.675 0.088 RESID 89 (A): HA 4.836 4.836 4.448 0.388 RESID 89 (A): C 178.007 178.007 178.663 -0.656 RESID 89 (A): CA 53.933 53.933 54.468 -0.535 RESID 89 (A): CB 21.245 21.245 19.150 2.095 RESID 89 (A): H 8.964 8.964 7.761 1.203 RESID 90 (C): N 115.099 115.099 113.290 1.809 RESID 90 (C): HA 5.032 5.032 4.732 0.300 RESID 90 (C): C 177.164 177.164 176.085 1.079 RESID 90 (C): CA 58.754 58.754 59.043 -0.289 RESID 90 (C): CB 31.688 31.688 28.590 3.098 RESID 90 (C): H 8.078 8.078 7.778 0.300 RESID 91 (G): N 112.869 112.869 108.039 4.830 RESID 91 (G): C 173.725 173.725 173.383 0.342 RESID 91 (G): CA 46.303 46.303 44.610 1.693 RESID 91 (G): H 7.996 7.996 8.379 -0.383 RESID 92 (Q): N 119.848 119.848 120.953 -1.105 RESID 92 (Q): HA 4.575 4.575 4.585 -0.010 RESID 92 (Q): C 176.015 176.015 175.530 0.485 RESID 92 (Q): CA 54.954 54.954 54.747 0.207 RESID 92 (Q): CB 30.026 30.026 30.266 -0.240 RESID 92 (Q): H 8.341 8.341 7.894 0.447 RESID 93 (S): N 116.734 116.734 117.672 -0.938 RESID 93 (S): C 173.776 173.776 174.586 -0.810 RESID 93 (S): CA 59.491 59.491 58.414 1.077 RESID 93 (S): CB 63.707 63.707 64.103 -0.396 RESID 93 (S): H 8.656 8.656 8.570 0.086 RESID 94 (I): N 126.045 126.045 121.394 4.651 RESID 94 (I): HA 4.342 4.342 4.670 -0.328 RESID 94 (I): CA 58.525 58.525 59.061 -0.536 RESID 94 (I): CB 39.907 39.907 39.142 0.765 RESID 94 (I): H 8.281 8.281 8.687 -0.406 RESID 95 (P): HA 4.473 4.473 4.581 -0.108 RESID 95 (P): C 176.605 176.605 177.472 -0.867 RESID 95 (P): CA 62.852 62.852 62.010 0.842 RESID 95 (P): CB 32.791 32.791 32.061 0.730 RESID 96 (A): N 122.591 122.591 123.260 -0.669 RESID 96 (A): HA 4.000 4.000 4.117 -0.117 RESID 96 (A): C 177.763 177.763 177.560 0.203 RESID 96 (A): CA 54.605 54.605 54.070 0.535 RESID 96 (A): CB 19.106 19.106 18.313 0.793 RESID 96 (A): H 8.400 8.400 8.577 -0.177 RESID 97 (S): N 107.288 107.288 112.047 -4.759 RESID 97 (S): HA 4.270 4.270 4.511 -0.241 RESID 97 (S): C 174.625 174.625 174.396 0.229 RESID 97 (S): CA 58.532 58.532 58.564 -0.032 RESID 97 (S): CB 63.538 63.538 63.637 -0.099 RESID 97 (S): H 7.796 7.796 8.190 -0.394 RESID 98 (E): N 124.231 124.231 122.436 1.795 RESID 98 (E): HA 4.257 4.257 4.572 -0.315 RESID 98 (E): C 175.476 175.476 174.786 0.690 RESID 98 (E): CA 56.521 56.521 55.426 1.095 RESID 98 (E): CB 31.081 31.081 32.428 -1.347 RESID 98 (E): H 7.649 7.649 7.597 0.052 RESID 99 (L): N 122.696 122.696 120.402 2.294 RESID 99 (L): HA 4.505 4.505 4.738 -0.233 RESID 99 (L): C 176.253 176.253 175.518 0.735 RESID 99 (L): CA 54.635 54.635 53.839 0.796 RESID 99 (L): CB 42.967 42.967 44.723 -1.756 RESID 99 (L): H 8.250 8.250 8.319 -0.069 RESID 100 (V): N 112.933 112.933 116.202 -3.269 RESID 100 (V): HA 4.903 4.903 4.830 0.073 RESID 100 (V): C 175.544 175.544 174.461 1.083 RESID 100 (V): CA 58.747 58.747 59.054 -0.307 RESID 100 (V): CB 35.898 35.898 34.350 1.548 RESID 100 (V): H 8.934 8.934 9.001 -0.067 RESID 101 (M): N 116.964 116.964 123.129 -6.165 RESID 101 (M): HA 4.676 4.676 4.628 0.048 RESID 101 (M): C 175.197 175.197 174.795 0.402 RESID 101 (M): CA 52.397 52.397 54.123 -1.726 RESID 101 (M): CB 34.490 34.490 33.504 0.986 RESID 101 (M): H 8.299 8.299 9.008 -0.709 RESID 102 (R): N 122.278 122.278 127.233 -4.955 RESID 102 (R): HA 5.154 5.154 4.230 0.924 RESID 102 (R): C 175.008 175.008 174.667 0.341 RESID 102 (R): CA 54.850 54.850 56.005 -1.155 RESID 102 (R): CB 32.335 32.335 31.564 0.771 RESID 102 (R): H 8.112 8.112 8.554 -0.442 RESID 103 (A): N 123.373 123.373 128.094 -4.721 RESID 103 (A): HA 4.599 4.599 4.624 -0.025 RESID 103 (A): C 176.137 176.137 176.299 -0.162 RESID 103 (A): CA 52.049 52.049 50.339 1.710 RESID 103 (A): CB 21.835 21.835 20.622 1.213 RESID 103 (A): H 8.129 8.129 8.701 -0.572 RESID 104 (Q): N 120.352 120.352 120.807 -0.455 RESID 104 (Q): HA 3.802 3.802 4.202 -0.400 RESID 104 (Q): C 175.032 175.032 177.296 -2.264 RESID 104 (Q): CA 56.385 56.385 56.418 -0.033 RESID 104 (Q): CB 25.801 25.801 27.371 -1.570 RESID 104 (Q): H 9.312 9.312 8.280 1.032 RESID 105 (G): N 105.580 105.580 114.290 -8.710 RESID 105 (G): C 173.414 173.414 174.189 -0.775 RESID 105 (G): CA 45.475 45.475 45.213 0.262 RESID 105 (G): H 8.493 8.493 8.518 -0.025 RESID 106 (N): N 120.347 120.347 121.859 -1.512 RESID 106 (N): HA 4.820 4.820 4.666 0.154 RESID 106 (N): C 174.060 174.060 173.575 0.485 RESID 106 (N): CA 51.777 51.777 53.443 -1.666 RESID 106 (N): CB 41.604 41.604 39.950 1.654 RESID 106 (N): H 8.085 8.085 7.605 0.480 RESID 107 (V): N 118.992 118.992 115.139 3.853 RESID 107 (V): HA 4.774 4.774 4.749 0.025 RESID 107 (V): C 173.066 173.066 173.905 -0.839 RESID 107 (V): CA 60.576 60.576 60.231 0.345 RESID 107 (V): CB 34.475 34.475 34.268 0.207 RESID 107 (V): H 8.207 8.207 7.985 0.222 RESID 108 (Y): N 121.397 121.397 118.971 2.426 RESID 108 (Y): HA 5.930 5.930 4.828 1.102 RESID 108 (Y): C 177.709 177.709 175.336 2.373 RESID 108 (Y): CA 56.002 56.002 55.964 0.038 RESID 108 (Y): CB 42.938 42.938 42.342 0.596 RESID 108 (Y): H 8.681 8.681 8.333 0.348 RESID 109 (H): N 120.399 120.399 119.670 0.729 RESID 109 (H): HA 4.757 4.757 4.710 0.047 RESID 109 (H): C 178.297 178.297 176.861 1.436 RESID 109 (H): CA 59.269 59.269 57.522 1.748 RESID 109 (H): CB 31.439 31.439 30.961 0.478 RESID 109 (H): H 8.681 8.681 8.731 -0.050 RESID 110 (L): N 124.629 124.629 120.268 4.361 RESID 110 (L): HA 3.882 3.882 4.065 -0.183 RESID 110 (L): C 180.956 180.956 178.715 2.241 RESID 110 (L): CA 60.072 60.072 58.338 1.734 RESID 110 (L): CB 40.482 40.482 42.022 -1.540 RESID 110 (L): H 8.924 8.924 8.282 0.642 RESID 111 (K): N 112.542 112.542 114.857 -2.315 RESID 111 (K): HA 3.996 3.996 4.261 -0.265 RESID 111 (K): C 176.711 176.711 176.032 0.679 RESID 111 (K): CA 57.937 57.937 58.044 -0.106 RESID 111 (K): CB 31.709 31.709 31.456 0.253 RESID 111 (K): H 8.586 8.586 8.545 0.041 RESID 112 (C): N 117.897 117.897 116.876 1.021 RESID 112 (C): HA 4.392 4.392 4.682 -0.290 RESID 112 (C): C 173.923 173.923 175.717 -1.794 RESID 112 (C): CA 60.255 60.255 58.789 1.466 RESID 112 (C): CB 31.434 31.434 27.681 3.753 RESID 112 (C): H 7.439 7.439 7.347 0.092 RESID 113 (F): N 126.150 126.150 125.839 0.311 RESID 113 (F): HA 4.081 4.081 4.307 -0.226 RESID 113 (F): C 172.777 172.777 173.647 -0.870 RESID 113 (F): CA 57.131 57.131 57.459 -0.328 RESID 113 (F): CB 36.809 36.809 37.263 -0.454 RESID 113 (F): H 7.467 7.467 8.744 -1.277 RESID 114 (T): N 112.302 112.302 115.265 -2.963 RESID 114 (T): HA 4.577 4.577 4.928 -0.351 RESID 114 (T): C 172.592 172.592 173.475 -0.883 RESID 114 (T): CA 57.922 57.922 59.170 -1.248 RESID 114 (T): CB 72.187 72.187 71.859 0.328 RESID 114 (T): H 6.895 6.895 7.665 -0.770 RESID 115 (C): N 121.388 121.388 120.398 0.990 RESID 115 (C): HA 3.790 3.790 4.228 -0.438 RESID 115 (C): C 177.309 177.309 176.334 0.975 RESID 115 (C): CA 59.284 59.284 59.878 -0.594 RESID 115 (C): CB 31.621 31.621 28.278 3.343 RESID 115 (C): H 7.981 7.981 8.407 -0.426 RESID 116 (S): N 127.333 127.333 122.347 4.986 RESID 116 (S): HA 4.066 4.066 4.586 -0.520 RESID 116 (S): C 174.522 174.522 175.058 -0.536 RESID 116 (S): CA 61.507 61.507 59.959 1.548 RESID 116 (S): CB 63.619 63.619 62.808 0.811 RESID 116 (S): H 9.064 9.064 8.863 0.201 RESID 117 (T): N 121.020 121.020 116.157 4.863 RESID 117 (T): HA 4.384 4.384 4.473 -0.089 RESID 117 (T): C 174.713 174.713 175.558 -0.845 RESID 117 (T): CA 65.378 65.378 64.408 0.970 RESID 117 (T): CB 69.656 69.656 70.186 -0.530 RESID 117 (T): H 8.939 8.939 8.169 0.770 RESID 118 (C): N 120.215 120.215 116.497 3.718 RESID 118 (C): HA 4.348 4.348 4.849 -0.501 RESID 118 (C): C 176.041 176.041 174.057 1.984 RESID 118 (C): CA 59.487 59.487 57.970 1.517 RESID 118 (C): CB 29.824 29.824 28.680 1.144 RESID 118 (C): H 8.180 8.180 7.920 0.260 RESID 119 (R): N 114.664 114.664 118.471 -3.807 RESID 119 (R): HA 4.111 4.111 4.117 -0.006 RESID 119 (R): C 174.910 174.910 174.913 -0.003 RESID 119 (R): CA 57.573 57.573 56.556 1.017 RESID 119 (R): CB 26.358 26.358 27.706 -1.348 RESID 119 (R): H 7.545 7.545 7.903 -0.358 RESID 120 (N): N 118.962 118.962 117.520 1.442 RESID 120 (N): HA 4.752 4.752 4.678 0.074 RESID 120 (N): C 175.950 175.950 175.229 0.721 RESID 120 (N): CA 53.504 53.504 53.130 0.374 RESID 120 (N): CB 39.298 39.298 39.416 -0.118 RESID 120 (N): H 8.232 8.232 8.074 0.158 RESID 121 (R): N 122.104 122.104 124.061 -1.957 RESID 121 (R): HA 3.985 3.985 4.415 -0.430 RESID 121 (R): C 175.638 175.638 176.316 -0.678 RESID 121 (R): CA 57.184 57.184 56.379 0.805 RESID 121 (R): CB 30.567 30.567 30.285 0.282 RESID 121 (R): H 8.603 8.603 8.549 0.054 RESID 122 (L): N 127.225 127.225 128.260 -1.035 RESID 122 (L): HA 4.529 4.529 4.283 0.246 RESID 122 (L): C 175.345 175.345 175.478 -0.133 RESID 122 (L): CA 53.827 53.827 55.376 -1.549 RESID 122 (L): CB 41.572 41.572 42.785 -1.213 RESID 122 (L): H 8.094 8.094 7.668 0.426 RESID 123 (V): N 121.030 121.030 121.096 -0.066 RESID 123 (V): HA 4.475 4.475 4.510 -0.035 RESID 123 (V): C 173.190 173.190 173.723 -0.533 RESID 123 (V): CA 59.031 59.031 58.178 0.853 RESID 123 (V): CB 31.454 31.454 33.751 -2.297 RESID 123 (V): H 8.416 8.416 8.560 -0.144 RESID 124 (P): HA 3.640 3.640 3.881 -0.241 RESID 124 (P): C 177.425 177.425 177.268 0.157 RESID 124 (P): CA 64.032 64.032 63.340 0.692 RESID 124 (P): CB 31.235 31.235 30.098 1.137 RESID 125 (G): N 113.120 113.120 114.951 -1.831 RESID 125 (G): C 174.384 174.384 173.919 0.465 RESID 125 (G): CA 45.103 45.103 45.029 0.074 RESID 125 (G): H 8.574 8.574 8.482 0.092 RESID 126 (D): N 122.488 122.488 119.104 3.384 RESID 126 (D): HA 4.723 4.723 5.012 -0.289 RESID 126 (D): C 176.558 176.558 174.900 1.658 RESID 126 (D): CA 54.324 54.324 52.676 1.648 RESID 126 (D): CB 41.602 41.602 43.561 -1.959 RESID 126 (D): H 8.476 8.476 8.326 0.150 RESID 127 (R): N 122.074 122.074 118.651 3.423 RESID 127 (R): HA 5.047 5.047 5.403 -0.356 RESID 127 (R): C 175.671 175.671 176.384 -0.713 RESID 127 (R): CA 55.559 55.559 56.124 -0.566 RESID 127 (R): CB 30.862 30.862 29.872 0.990 RESID 127 (R): H 8.697 8.697 8.519 0.178 RESID 128 (F): N 120.179 120.179 122.177 -1.998 RESID 128 (F): HA 5.194 5.194 4.924 0.270 RESID 128 (F): C 171.304 171.304 172.874 -1.570 RESID 128 (F): CA 55.427 55.427 56.750 -1.323 RESID 128 (F): CB 43.513 43.513 42.836 0.677 RESID 128 (F): H 8.869 8.869 9.085 -0.216 RESID 129 (H): N 118.586 118.586 120.884 -2.298 RESID 129 (H): HA 4.681 4.681 4.506 0.175 RESID 129 (H): C 173.764 173.764 173.045 0.719 RESID 129 (H): CA 54.810 54.810 54.737 0.073 RESID 129 (H): CB 34.983 34.983 34.719 0.264 RESID 129 (H): H 9.292 9.292 8.499 0.793 RESID 130 (Y): N 125.995 125.995 127.338 -1.343 RESID 130 (Y): HA 5.719 5.719 5.402 0.317 RESID 130 (Y): C 174.625 174.625 174.408 0.217 RESID 130 (Y): CA 56.182 56.182 57.061 -0.879 RESID 130 (Y): CB 40.279 40.279 39.448 0.831 RESID 130 (Y): H 8.865 8.865 8.591 0.274 RESID 131 (I): N 126.610 126.610 127.039 -0.429 RESID 131 (I): HA 4.323 4.323 4.265 0.058 RESID 131 (I): C 175.516 175.516 174.804 0.712 RESID 131 (I): CA 59.727 59.727 60.616 -0.889 RESID 131 (I): CB 41.170 41.170 40.641 0.529 RESID 131 (I): H 8.889 8.889 8.741 0.148 RESID 132 (N): N 126.614 126.614 122.701 3.913 RESID 132 (N): HA 4.361 4.361 4.455 -0.094 RESID 132 (N): C 175.421 175.421 175.653 -0.232 RESID 132 (N): CA 53.933 53.933 53.731 0.202 RESID 132 (N): CB 37.340 37.340 38.071 -0.731 RESID 132 (N): H 9.375 9.375 9.140 0.235 RESID 133 (G): N 102.667 102.667 102.299 0.368 RESID 133 (G): C 173.969 173.969 173.045 0.924 RESID 133 (G): CA 45.395 45.395 45.416 -0.021 RESID 133 (G): H 7.417 7.417 8.315 -0.898 RESID 134 (S): N 117.123 117.123 113.163 3.960 RESID 134 (S): HA 4.743 4.743 4.419 0.324 RESID 134 (S): C 170.825 170.825 172.327 -1.502 RESID 134 (S): CA 57.754 57.754 56.835 0.919 RESID 134 (S): CB 66.060 66.060 66.098 -0.038 RESID 134 (S): H 7.639 7.639 6.707 0.932 RESID 135 (L): N 122.242 122.242 123.220 -0.978 RESID 135 (L): HA 5.214 5.214 5.245 -0.031 RESID 135 (L): C 177.735 177.735 175.478 2.257 RESID 135 (L): CA 53.429 53.429 53.996 -0.567 RESID 135 (L): CB 44.685 44.685 43.177 1.508 RESID 135 (L): H 8.236 8.236 8.162 0.074 RESID 136 (F): N 118.689 118.689 121.203 -2.514 RESID 136 (F): HA 5.990 5.990 5.001 0.989 RESID 136 (F): C 175.971 175.971 175.110 0.861 RESID 136 (F): CA 56.904 56.904 56.062 0.841 RESID 136 (F): CB 44.329 44.329 43.184 1.145 RESID 136 (F): H 9.221 9.221 8.876 0.345 RESID 137 (C): N 121.328 121.328 118.092 3.236 RESID 137 (C): HA 4.966 4.966 4.758 0.208 RESID 137 (C): C 175.030 175.030 175.296 -0.266 RESID 137 (C): CA 57.553 57.553 58.243 -0.690 RESID 137 (C): CB 30.225 30.225 30.136 0.089 RESID 137 (C): H 9.716 9.716 9.715 0.001 RESID 138 (E): N 118.055 118.055 120.872 -2.817 RESID 138 (E): HA 4.143 4.143 4.127 0.016 RESID 138 (E): C 178.535 178.535 177.410 1.125 RESID 138 (E): CA 59.569 59.569 58.876 0.693 RESID 138 (E): CB 29.895 29.895 30.139 -0.244 RESID 138 (E): H 8.476 8.476 8.936 -0.460 RESID 139 (H): N 117.190 117.190 117.427 -0.237 RESID 139 (H): HA 4.430 4.430 4.458 -0.028 RESID 139 (H): C 175.584 175.584 175.544 0.040 RESID 139 (H): CA 58.130 58.130 58.527 -0.397 RESID 139 (H): CB 28.946 28.946 30.031 -1.085 RESID 139 (H): H 8.365 8.365 7.980 0.385 RESID 140 (D): N 118.373 118.373 116.885 1.488 RESID 140 (D): HA 4.956 4.956 4.417 0.539 RESID 140 (D): C 174.258 174.258 175.122 -0.864 RESID 140 (D): CA 54.319 54.319 52.721 1.598 RESID 140 (D): CB 42.317 42.317 40.371 1.946 RESID 140 (D): H 8.082 8.082 8.182 -0.100 RESID 141 (R): N 121.880 121.880 121.745 0.135 RESID 141 (R): HA 3.616 3.616 3.950 -0.334 RESID 141 (R): C 173.939 173.939 174.062 -0.123 RESID 141 (R): CA 54.722 54.722 55.828 -1.106 RESID 141 (R): CB 29.423 29.423 30.202 -0.779 RESID 141 (R): H 7.120 7.120 7.653 -0.533 RESID 142 (P): HA 4.250 4.250 4.428 -0.178 RESID 142 (P): C 176.688 176.688 177.181 -0.493 RESID 142 (P): CA 62.699 62.699 62.192 0.507 RESID 142 (P): CB 31.249 31.249 31.966 -0.717 RESID 143 (T): N 115.472 115.472 117.546 -2.074 RESID 143 (T): HA 3.924 3.924 3.982 -0.058 RESID 143 (T): C 174.890 174.890 174.990 -0.100 RESID 143 (T): CA 63.099 63.099 63.685 -0.586 RESID 143 (T): CB 69.197 69.197 68.568 0.629 RESID 143 (T): H 8.015 8.015 8.487 -0.472 RESID 144 (A): N 124.502 124.502 123.475 1.027 RESID 144 (A): HA 4.200 4.200 4.407 -0.207 RESID 144 (A): C 177.656 177.656 176.810 0.846 RESID 144 (A): CA 52.807 52.807 52.341 0.466 RESID 144 (A): CB 19.005 19.005 19.595 -0.590 RESID 144 (A): H 8.130 8.130 7.691 0.439 RESID 145 (L): N 119.506 119.506 121.060 -1.554 RESID 145 (L): HA 4.276 4.276 4.502 -0.226 RESID 145 (L): C 177.574 177.574 174.715 2.859 RESID 145 (L): CA 55.067 55.067 54.183 0.884 RESID 145 (L): CB 42.231 42.231 42.112 0.119 RESID 145 (L): H 7.897 7.897 7.149 0.748 RESID 146 (I): N 120.683 120.683 117.885 2.798 RESID 146 (I): HA 4.055 4.055 4.332 -0.277 RESID 146 (I): C 176.259 176.259 174.739 1.520 RESID 146 (I): CA 61.486 61.486 59.768 1.718 RESID 146 (I): CB 38.629 38.629 40.912 -2.283 RESID 146 (I): H 7.842 7.842 7.755 0.087 RESID 405 (A): N 133.214 133.214 127.675 5.539 RESID 405 (A): HA 4.471 4.471 3.967 0.504 RESID 405 (A): CA 50.818 50.818 51.310 -0.492 RESID 405 (A): CB 17.047 17.047 18.846 -1.799 RESID 405 (A): H 9.651 9.651 8.895 0.756 RESID 406 (P): HA 4.587 4.587 4.219 0.368 RESID 406 (P): C 174.175 174.175 176.678 -2.503 RESID 406 (P): CA 61.942 61.942 64.539 -2.597 RESID 406 (P): CB 32.989 32.989 32.084 0.905 RESID 407 (F): N 113.077 113.077 111.883 1.194 RESID 407 (F): HA 4.504 4.504 4.470 0.034 RESID 407 (F): C 174.954 174.954 172.855 2.099 RESID 407 (F): CA 57.263 57.263 56.759 0.504 RESID 407 (F): CB 38.318 38.318 39.737 -1.419 RESID 407 (F): H 7.899 7.899 7.670 0.229 RESID 408 (P): HA 4.753 4.753 4.468 0.285 RESID 408 (P): C 175.865 175.865 175.303 0.562 RESID 408 (P): CA 62.926 62.926 63.105 -0.179 RESID 408 (P): CB 33.457 33.457 31.913 1.544 RESID 409 (E): N 119.349 119.349 123.926 -4.577 RESID 409 (E): HA 4.723 4.723 4.567 0.156 RESID 409 (E): C 174.291 174.291 174.902 -0.611 RESID 409 (E): CA 54.180 54.180 54.993 -0.813 RESID 409 (E): CB 34.429 34.429 33.672 0.756 RESID 409 (E): H 8.813 8.813 8.766 0.047 RESID 410 (A): N 124.017 124.017 125.601 -1.584 RESID 410 (A): HA 4.331 4.331 4.648 -0.317 RESID 410 (A): C 178.181 178.181 176.728 1.453 RESID 410 (A): CA 52.241 52.241 52.416 -0.175 RESID 410 (A): CB 19.102 19.102 19.513 -0.411 RESID 410 (A): H 8.562 8.562 8.607 -0.045 RESID 411 (A): N 124.837 124.837 127.391 -2.554 RESID 411 (A): HA 3.929 3.929 4.467 -0.538 RESID 411 (A): C 178.042 178.042 176.857 1.185 RESID 411 (A): CA 54.247 54.247 52.041 2.206 RESID 411 (A): CB 18.730 18.730 19.560 -0.830 RESID 411 (A): H 8.475 8.475 8.557 -0.082 RESID 412 (L): N 119.893 119.893 122.544 -2.651 RESID 412 (L): HA 4.708 4.708 4.749 -0.041 RESID 412 (L): C 174.281 174.281 174.637 -0.356 RESID 412 (L): CA 52.130 52.130 52.762 -0.632 RESID 412 (L): CB 42.645 42.645 42.755 -0.110 RESID 412 (L): H 8.075 8.075 8.124 -0.049 RESID 413 (P): HA 4.453 4.453 4.639 -0.186 RESID 413 (P): C 177.094 177.094 176.618 0.476 RESID 413 (P): CA 63.001 63.001 62.453 0.548 RESID 413 (P): CB 32.179 32.179 32.344 -0.165 RESID 414 (T): N 114.256 114.256 118.490 -4.234 RESID 414 (T): HA 4.294 4.294 4.753 -0.459 RESID 414 (T): C 174.480 174.480 175.393 -0.913 RESID 414 (T): CA 61.757 61.757 63.191 -1.434 RESID 414 (T): CB 69.712 69.712 69.689 0.023 RESID 414 (T): H 8.177 8.177 8.065 0.112 RESID 415 (S): N 117.918 117.918 119.746 -1.828 RESID 415 (S): HA 4.424 4.424 4.251 0.173 RESID 415 (S): C 173.689 173.689 173.067 0.622 RESID 415 (S): CA 58.072 58.072 59.433 -1.361 RESID 415 (S): CB 63.852 63.852 63.260 0.592 RESID 415 (S): H 8.193 8.193 8.315 -0.122 RESID 416 (H): N 121.537 121.537 121.023 0.514 RESID 416 (H): HA 4.942 4.942 4.877 0.065 RESID 416 (H): C 172.547 172.547 173.782 -1.235 RESID 416 (H): CA 53.702 53.702 53.383 0.319 RESID 416 (H): CB 29.462 29.462 30.056 -0.595 RESID 416 (H): H 8.373 8.373 8.540 -0.167 RESID 417 (P): HA 4.421 4.421 4.511 -0.090 RESID 417 (P): C 176.060 176.060 176.486 -0.426 RESID 417 (P): CA 63.448 63.448 62.793 0.655 RESID 417 (P): CB 32.159 32.159 32.153 0.007 RESID 902 (G): N 108.524 108.524 106.985 1.539 RESID 902 (G): CA 45.359 45.359 44.624 0.735 RESID 902 (G): H 8.196 8.196 8.169 0.027 RESID 903 (S): N 115.821 115.821 118.505 -2.684 RESID 903 (S): HA 4.403 4.403 4.750 -0.347 RESID 903 (S): CA 58.602 58.602 57.872 0.730 RESID 903 (S): CB 63.762 63.762 63.232 0.530 RESID 903 (S): H 8.354 8.354 8.738 -0.384 RESID 904 (G): N 110.847 110.847 110.191 0.656 RESID 904 (G): C 174.889 174.889 174.923 -0.034 RESID 904 (G): CA 45.594 45.594 45.428 0.166 RESID 904 (G): H 8.558 8.558 7.976 0.582 RESID 905 (G): N 108.922 108.922 109.065 -0.143 RESID 905 (G): C 174.452 174.452 174.657 -0.205 RESID 905 (G): CA 45.549 45.549 44.991 0.558 RESID 905 (G): H 8.307 8.307 8.440 -0.133 RESID 906 (S): N 115.224 115.224 113.725 1.499 RESID 906 (S): HA 4.552 4.552 4.250 0.302 RESID 906 (S): C 175.108 175.108 173.366 1.742 RESID 906 (S): CA 58.647 58.647 58.528 0.119 RESID 906 (S): CB 64.091 64.091 62.941 1.150 RESID 906 (S): H 8.362 8.362 8.146 0.216 RESID 907 (G): N 110.875 110.875 108.386 2.489 RESID 907 (G): C 173.335 173.335 173.418 -0.083 RESID 907 (G): CA 45.010 45.010 44.351 0.659 RESID 907 (G): H 8.437 8.437 8.277 0.160 N HA C CA CB H RESID 79 (R): -0.055 -0.272 1.116 0.322 -0.695 -0.305 RESID 80 (L): 5.287 -0.511 0.325 0.169 -1.835 0.554 RESID 81 (F): -4.655 0.048 -0.131 -0.174 1.945 -1.410 RESID 82 (G): -3.461 ----- -1.040 0.421 ----- -0.233 RESID 83 (N): 1.121 0.325 1.801 -1.298 1.570 0.350 RESID 84 (S): 0.585 ----- ----- 1.209 -0.768 0.600 RESID 85 (G): -2.358 ----- 0.094 0.223 ----- -0.095 RESID 86 (A): -3.005 -0.321 -0.078 -1.094 -1.110 -0.362 RESID 87 (C): 0.902 -0.666 3.227 2.039 1.259 -0.298 RESID 88 (S): 8.033 -0.186 -1.864 1.648 0.591 0.875 RESID 89 (A): 0.088 0.388 -0.656 -0.535 2.095 1.203 RESID 90 (C): 1.809 0.300 1.079 -0.289 3.098 0.300 RESID 91 (G): 4.830 ----- 0.342 1.693 ----- -0.383 RESID 92 (Q): -1.105 -0.010 0.485 0.207 -0.240 0.447 RESID 93 (S): -0.938 ----- -0.810 1.077 -0.396 0.086 RESID 94 (I): 4.651 -0.328 ----- -0.536 0.765 -0.406 RESID 95 (P): ----- -0.108 -0.867 0.842 0.730 ----- RESID 96 (A): -0.669 -0.117 0.203 0.535 0.793 -0.177 RESID 97 (S): -4.759 -0.241 0.229 -0.032 -0.099 -0.394 RESID 98 (E): 1.795 -0.315 0.690 1.095 -1.347 0.052 RESID 99 (L): 2.294 -0.233 0.735 0.796 -1.756 -0.069 RESID 100 (V): -3.269 0.073 1.083 -0.307 1.548 -0.067 RESID 101 (M): -6.165 0.048 0.402 -1.726 0.986 -0.709 RESID 102 (R): -4.955 0.924 0.341 -1.155 0.771 -0.442 RESID 103 (A): -4.721 -0.025 -0.162 1.710 1.213 -0.572 RESID 104 (Q): -0.455 -0.400 -2.264 -0.033 -1.570 1.032 RESID 105 (G): -8.710 ----- -0.775 0.262 ----- -0.025 RESID 106 (N): -1.512 0.154 0.485 -1.666 1.654 0.480 RESID 107 (V): 3.853 0.025 -0.839 0.345 0.207 0.222 RESID 108 (Y): 2.426 1.102 2.373 0.038 0.596 0.348 RESID 109 (H): 0.729 0.047 1.436 1.748 0.478 -0.050 RESID 110 (L): 4.361 -0.183 2.241 1.734 -1.540 0.642 RESID 111 (K): -2.315 -0.265 0.679 -0.106 0.253 0.041 RESID 112 (C): 1.021 -0.290 -1.794 1.466 3.753 0.092 RESID 113 (F): 0.311 -0.226 -0.870 -0.328 -0.454 -1.277 RESID 114 (T): -2.963 -0.351 -0.883 -1.248 0.328 -0.770 RESID 115 (C): 0.990 -0.438 0.975 -0.594 3.343 -0.426 RESID 116 (S): 4.986 -0.520 -0.536 1.548 0.811 0.201 RESID 117 (T): 4.863 -0.089 -0.845 0.970 -0.530 0.770 RESID 118 (C): 3.718 -0.501 1.984 1.517 1.144 0.260 RESID 119 (R): -3.807 -0.006 -0.003 1.017 -1.348 -0.358 RESID 120 (N): 1.442 0.074 0.721 0.374 -0.118 0.158 RESID 121 (R): -1.957 -0.430 -0.678 0.805 0.282 0.054 RESID 122 (L): -1.035 0.246 -0.133 -1.549 -1.213 0.426 RESID 123 (V): -0.066 -0.035 -0.533 0.853 -2.297 -0.144 RESID 124 (P): ----- -0.241 0.157 0.692 1.137 ----- RESID 125 (G): -1.831 ----- 0.465 0.074 ----- 0.092 RESID 126 (D): 3.384 -0.289 1.658 1.648 -1.959 0.150 RESID 127 (R): 3.423 -0.356 -0.713 -0.566 0.990 0.178 RESID 128 (F): -1.998 0.270 -1.570 -1.323 0.677 -0.216 RESID 129 (H): -2.298 0.175 0.719 0.073 0.264 0.793 RESID 130 (Y): -1.343 0.317 0.217 -0.879 0.831 0.274 RESID 131 (I): -0.429 0.058 0.712 -0.889 0.529 0.148 RESID 132 (N): 3.913 -0.094 -0.232 0.202 -0.731 0.235 RESID 133 (G): 0.368 ----- 0.924 -0.021 ----- -0.898 RESID 134 (S): 3.960 0.324 -1.502 0.919 -0.038 0.932 RESID 135 (L): -0.978 -0.031 2.257 -0.567 1.508 0.074 RESID 136 (F): -2.514 0.989 0.861 0.841 1.145 0.345 RESID 137 (C): 3.236 0.208 -0.266 -0.690 0.089 0.001 RESID 138 (E): -2.817 0.016 1.125 0.693 -0.244 -0.460 RESID 139 (H): -0.237 -0.028 0.040 -0.397 -1.085 0.385 RESID 140 (D): 1.488 0.539 -0.864 1.598 1.946 -0.100 RESID 141 (R): 0.135 -0.334 -0.123 -1.106 -0.779 -0.533 RESID 142 (P): ----- -0.178 -0.493 0.507 -0.717 ----- RESID 143 (T): -2.074 -0.058 -0.100 -0.586 0.629 -0.472 RESID 144 (A): 1.027 -0.207 0.846 0.466 -0.590 0.439 RESID 145 (L): -1.554 -0.226 2.859 0.884 0.119 0.748 RESID 146 (I): 2.798 -0.277 1.520 1.718 -2.283 0.087 RESID 405 (A): 5.539 0.504 ----- -0.492 -1.799 0.756 RESID 406 (P): ----- 0.368 -2.503 -2.597 0.905 ----- RESID 407 (F): 1.194 0.034 2.099 0.504 -1.419 0.229 RESID 408 (P): ----- 0.285 0.562 -0.179 1.544 ----- RESID 409 (E): -4.577 0.156 -0.611 -0.813 0.756 0.047 RESID 410 (A): -1.584 -0.317 1.453 -0.175 -0.411 -0.045 RESID 411 (A): -2.554 -0.538 1.185 2.206 -0.830 -0.082 RESID 412 (L): -2.651 -0.041 -0.356 -0.632 -0.110 -0.049 RESID 413 (P): ----- -0.186 0.476 0.548 -0.165 ----- RESID 414 (T): -4.234 -0.459 -0.913 -1.434 0.023 0.112 RESID 415 (S): -1.828 0.173 0.622 -1.361 0.592 -0.122 RESID 416 (H): 0.514 0.065 -1.235 0.319 -0.595 -0.167 RESID 417 (P): ----- -0.090 -0.426 0.655 0.007 ----- RESID 902 (G): 1.539 ----- ----- 0.735 ----- 0.027 RESID 903 (S): -2.684 -0.347 ----- 0.730 0.530 -0.384 RESID 904 (G): 0.656 ----- -0.034 0.166 ----- 0.582 RESID 905 (G): -0.143 ----- -0.205 0.558 ----- -0.133 RESID 906 (S): 1.499 0.302 1.742 0.119 1.150 0.216 RESID 907 (G): 2.489 ----- -0.083 0.659 ----- 0.160 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 81 Average Difference: 0.006 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 94 Average Difference: 0.001 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 83 Average Difference: -0.221 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 88 Average Difference: -0.183 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 78 Average Difference: -0.189 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 81 Average Difference: -0.046 +/- 0.474 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 119.842 4.573 RESID 78 (I): HA 4.042 4.042 4.659 -0.617 RESID 78 (I): C 175.260 175.260 175.487 -0.227 RESID 78 (I): CA 60.727 60.727 61.444 -0.717 RESID 78 (I): CB 38.922 38.922 38.840 0.082 RESID 78 (I): H 8.025 8.025 8.513 -0.488 RESID 79 (R): N 125.999 125.999 126.077 -0.078 RESID 79 (R): HA 4.215 4.215 4.531 -0.316 RESID 79 (R): C 175.494 175.494 174.445 1.049 RESID 79 (R): CA 55.856 55.856 55.802 0.054 RESID 79 (R): CB 30.774 30.774 32.055 -1.281 RESID 79 (R): H 8.249 8.249 8.672 -0.423 RESID 80 (L): N 124.427 124.427 119.914 4.513 RESID 80 (L): HA 4.292 4.292 4.663 -0.371 RESID 80 (L): C 176.785 176.785 176.839 -0.054 RESID 80 (L): CA 54.820 54.820 53.732 1.088 RESID 80 (L): CB 42.520 42.520 41.848 0.672 RESID 80 (L): H 8.190 8.190 7.824 0.366 RESID 81 (F): N 120.462 120.462 125.120 -4.658 RESID 81 (F): HA 4.624 4.624 4.461 0.163 RESID 81 (F): C 176.212 176.212 177.206 -0.994 RESID 81 (F): CA 57.570 57.570 61.583 -4.013 RESID 81 (F): CB 39.802 39.802 39.435 0.367 RESID 81 (F): H 8.244 8.244 9.441 -1.197 RESID 82 (G): N 110.003 110.003 103.065 6.938 RESID 82 (G): C 173.730 173.730 173.596 0.134 RESID 82 (G): CA 45.415 45.415 44.671 0.744 RESID 82 (G): H 8.351 8.351 8.220 0.131 RESID 83 (N): N 118.840 118.840 115.831 3.009 RESID 83 (N): HA 4.794 4.794 4.467 0.327 RESID 83 (N): C 175.312 175.312 175.015 0.297 RESID 83 (N): CA 52.996 52.996 53.979 -0.983 RESID 83 (N): CB 39.137 39.137 37.439 1.698 RESID 83 (N): H 8.325 8.325 8.248 0.077 RESID 84 (S): N 116.555 116.555 113.568 2.987 RESID 84 (S): CA 58.823 58.823 59.275 -0.452 RESID 84 (S): CB 63.887 63.887 65.109 -1.222 RESID 84 (S): H 8.463 8.463 8.208 0.255 RESID 85 (G): N 109.826 109.826 109.725 0.101 RESID 85 (G): C 172.709 172.709 171.973 0.736 RESID 85 (G): CA 45.153 45.153 44.783 0.370 RESID 85 (G): H 8.341 8.341 7.678 0.663 RESID 86 (A): N 122.100 122.100 123.187 -1.087 RESID 86 (A): HA 4.447 4.447 5.008 -0.561 RESID 86 (A): C 175.383 175.383 175.699 -0.316 RESID 86 (A): CA 50.523 50.523 50.532 -0.009 RESID 86 (A): CB 20.712 20.712 21.570 -0.858 RESID 86 (A): H 7.703 7.703 8.018 -0.315 RESID 87 (C): N 121.922 121.922 118.160 3.762 RESID 87 (C): HA 4.197 4.197 4.583 -0.386 RESID 87 (C): C 178.454 178.454 176.557 1.897 RESID 87 (C): CA 58.515 58.515 58.045 0.470 RESID 87 (C): CB 31.600 31.600 28.298 3.302 RESID 87 (C): H 7.968 7.968 8.169 -0.201 RESID 88 (S): N 126.804 126.804 122.056 4.748 RESID 88 (S): HA 4.174 4.174 4.353 -0.179 RESID 88 (S): C 173.647 173.647 174.537 -0.890 RESID 88 (S): CA 62.158 62.158 60.393 1.765 RESID 88 (S): CB 63.401 63.401 62.618 0.783 RESID 88 (S): H 9.202 9.202 8.853 0.349 RESID 89 (A): N 123.763 123.763 122.424 1.339 RESID 89 (A): HA 4.836 4.836 4.716 0.120 RESID 89 (A): C 178.007 178.007 178.628 -0.621 RESID 89 (A): CA 53.933 53.933 53.163 0.770 RESID 89 (A): CB 21.245 21.245 19.610 1.635 RESID 89 (A): H 8.964 8.964 7.701 1.263 RESID 90 (C): N 115.099 115.099 117.841 -2.742 RESID 90 (C): HA 5.032 5.032 4.386 0.646 RESID 90 (C): C 177.164 177.164 176.296 0.868 RESID 90 (C): CA 58.754 58.754 60.853 -2.099 RESID 90 (C): CB 31.688 31.688 27.639 4.049 RESID 90 (C): H 8.078 8.078 8.059 0.019 RESID 91 (G): N 112.869 112.869 104.888 7.981 RESID 91 (G): C 173.725 173.725 173.771 -0.046 RESID 91 (G): CA 46.303 46.303 45.448 0.855 RESID 91 (G): H 7.996 7.996 8.309 -0.313 RESID 92 (Q): N 119.848 119.848 120.846 -0.998 RESID 92 (Q): HA 4.575 4.575 4.501 0.074 RESID 92 (Q): C 176.015 176.015 176.881 -0.866 RESID 92 (Q): CA 54.954 54.954 54.581 0.373 RESID 92 (Q): CB 30.026 30.026 29.490 0.536 RESID 92 (Q): H 8.341 8.341 7.915 0.426 RESID 93 (S): N 116.734 116.734 121.503 -4.769 RESID 93 (S): C 173.776 173.776 175.068 -1.292 RESID 93 (S): CA 59.491 59.491 59.330 0.162 RESID 93 (S): CB 63.707 63.707 63.336 0.371 RESID 93 (S): H 8.656 8.656 8.508 0.148 RESID 94 (I): N 126.045 126.045 127.371 -1.326 RESID 94 (I): HA 4.342 4.342 4.273 0.069 RESID 94 (I): CA 58.525 58.525 59.966 -1.441 RESID 94 (I): CB 39.907 39.907 37.881 2.026 RESID 94 (I): H 8.281 8.281 8.073 0.208 RESID 95 (P): HA 4.473 4.473 4.565 -0.092 RESID 95 (P): C 176.605 176.605 177.511 -0.906 RESID 95 (P): CA 62.852 62.852 61.902 0.950 RESID 95 (P): CB 32.791 32.791 32.158 0.633 RESID 96 (A): N 122.591 122.591 124.080 -1.489 RESID 96 (A): HA 4.000 4.000 4.101 -0.101 RESID 96 (A): C 177.763 177.763 177.820 -0.057 RESID 96 (A): CA 54.605 54.605 54.034 0.571 RESID 96 (A): CB 19.106 19.106 18.592 0.514 RESID 96 (A): H 8.400 8.400 8.557 -0.157 RESID 97 (S): N 107.288 107.288 112.131 -4.843 RESID 97 (S): HA 4.270 4.270 4.388 -0.118 RESID 97 (S): C 174.625 174.625 174.378 0.247 RESID 97 (S): CA 58.532 58.532 58.221 0.311 RESID 97 (S): CB 63.538 63.538 63.117 0.421 RESID 97 (S): H 7.796 7.796 7.894 -0.098 RESID 98 (E): N 124.231 124.231 121.891 2.340 RESID 98 (E): HA 4.257 4.257 4.561 -0.304 RESID 98 (E): C 175.476 175.476 174.451 1.025 RESID 98 (E): CA 56.521 56.521 55.026 1.495 RESID 98 (E): CB 31.081 31.081 32.105 -1.024 RESID 98 (E): H 7.649 7.649 7.559 0.090 RESID 99 (L): N 122.696 122.696 122.017 0.679 RESID 99 (L): HA 4.505 4.505 4.740 -0.235 RESID 99 (L): C 176.253 176.253 175.727 0.526 RESID 99 (L): CA 54.635 54.635 53.998 0.637 RESID 99 (L): CB 42.967 42.967 43.807 -0.840 RESID 99 (L): H 8.250 8.250 8.472 -0.222 RESID 100 (V): N 112.933 112.933 115.209 -2.276 RESID 100 (V): HA 4.903 4.903 4.505 0.398 RESID 100 (V): C 175.544 175.544 173.828 1.716 RESID 100 (V): CA 58.747 58.747 59.172 -0.425 RESID 100 (V): CB 35.898 35.898 35.157 0.741 RESID 100 (V): H 8.934 8.934 9.014 -0.080 RESID 101 (M): N 116.964 116.964 119.456 -2.492 RESID 101 (M): HA 4.676 4.676 4.855 -0.179 RESID 101 (M): C 175.197 175.197 174.755 0.442 RESID 101 (M): CA 52.397 52.397 54.057 -1.660 RESID 101 (M): CB 34.490 34.490 33.926 0.564 RESID 101 (M): H 8.299 8.299 8.595 -0.296 RESID 102 (R): N 122.278 122.278 126.523 -4.245 RESID 102 (R): HA 5.154 5.154 4.378 0.776 RESID 102 (R): C 175.008 175.008 175.556 -0.548 RESID 102 (R): CA 54.850 54.850 55.699 -0.849 RESID 102 (R): CB 32.335 32.335 30.415 1.921 RESID 102 (R): H 8.112 8.112 8.846 -0.734 RESID 103 (A): N 123.373 123.373 130.320 -6.947 RESID 103 (A): HA 4.599 4.599 4.145 0.454 RESID 103 (A): C 176.137 176.137 177.087 -0.950 RESID 103 (A): CA 52.049 52.049 54.180 -2.131 RESID 103 (A): CB 21.835 21.835 19.459 2.377 RESID 103 (A): H 8.129 8.129 8.509 -0.380 RESID 104 (Q): N 120.352 120.352 115.667 4.685 RESID 104 (Q): HA 3.802 3.802 4.444 -0.642 RESID 104 (Q): C 175.032 175.032 175.935 -0.903 RESID 104 (Q): CA 56.385 56.385 55.797 0.588 RESID 104 (Q): CB 25.801 25.801 30.359 -4.558 RESID 104 (Q): H 9.312 9.312 7.457 1.855 RESID 105 (G): N 105.580 105.580 108.017 -2.437 RESID 105 (G): C 173.414 173.414 174.870 -1.456 RESID 105 (G): CA 45.475 45.475 45.876 -0.401 RESID 105 (G): H 8.493 8.493 8.645 -0.152 RESID 106 (N): N 120.347 120.347 118.576 1.771 RESID 106 (N): HA 4.820 4.820 4.704 0.116 RESID 106 (N): C 174.060 174.060 173.584 0.476 RESID 106 (N): CA 51.777 51.777 53.036 -1.259 RESID 106 (N): CB 41.604 41.604 40.023 1.581 RESID 106 (N): H 8.085 8.085 7.857 0.228 RESID 107 (V): N 118.992 118.992 122.658 -3.666 RESID 107 (V): HA 4.774 4.774 4.363 0.411 RESID 107 (V): C 173.066 173.066 173.083 -0.017 RESID 107 (V): CA 60.576 60.576 60.135 0.441 RESID 107 (V): CB 34.475 34.475 33.796 0.679 RESID 107 (V): H 8.207 8.207 8.405 -0.199 RESID 108 (Y): N 121.397 121.397 124.948 -3.551 RESID 108 (Y): HA 5.930 5.930 5.049 0.881 RESID 108 (Y): C 177.709 177.709 175.718 1.991 RESID 108 (Y): CA 56.002 56.002 55.549 0.453 RESID 108 (Y): CB 42.938 42.938 42.010 0.928 RESID 108 (Y): H 8.681 8.681 8.636 0.045 RESID 109 (H): N 120.399 120.399 118.135 2.264 RESID 109 (H): HA 4.757 4.757 4.710 0.047 RESID 109 (H): C 178.297 178.297 176.374 1.923 RESID 109 (H): CA 59.269 59.269 55.818 3.451 RESID 109 (H): CB 31.439 31.439 31.135 0.304 RESID 109 (H): H 8.681 8.681 8.871 -0.190 RESID 110 (L): N 124.629 124.629 118.326 6.303 RESID 110 (L): HA 3.882 3.882 4.396 -0.514 RESID 110 (L): C 180.956 180.956 178.652 2.304 RESID 110 (L): CA 60.072 60.072 58.191 1.881 RESID 110 (L): CB 40.482 40.482 41.446 -0.964 RESID 110 (L): H 8.924 8.924 8.836 0.088 RESID 111 (K): N 112.542 112.542 119.110 -6.568 RESID 111 (K): HA 3.996 3.996 4.245 -0.249 RESID 111 (K): C 176.711 176.711 177.274 -0.563 RESID 111 (K): CA 57.937 57.937 58.557 -0.620 RESID 111 (K): CB 31.709 31.709 31.299 0.410 RESID 111 (K): H 8.586 8.586 8.245 0.341 RESID 112 (C): N 117.897 117.897 114.623 3.274 RESID 112 (C): HA 4.392 4.392 4.593 -0.201 RESID 112 (C): C 173.923 173.923 175.829 -1.906 RESID 112 (C): CA 60.255 60.255 58.473 1.782 RESID 112 (C): CB 31.434 31.434 26.330 5.104 RESID 112 (C): H 7.439 7.439 8.344 -0.905 RESID 113 (F): N 126.150 126.150 124.715 1.435 RESID 113 (F): HA 4.081 4.081 4.340 -0.259 RESID 113 (F): C 172.777 172.777 174.106 -1.329 RESID 113 (F): CA 57.131 57.131 56.060 1.071 RESID 113 (F): CB 36.809 36.809 37.046 -0.237 RESID 113 (F): H 7.467 7.467 8.146 -0.679 RESID 114 (T): N 112.302 112.302 113.738 -1.436 RESID 114 (T): HA 4.577 4.577 5.085 -0.508 RESID 114 (T): C 172.592 172.592 173.497 -0.905 RESID 114 (T): CA 57.922 57.922 59.724 -1.802 RESID 114 (T): CB 72.187 72.187 72.237 -0.050 RESID 114 (T): H 6.895 6.895 7.835 -0.940 RESID 115 (C): N 121.388 121.388 119.019 2.369 RESID 115 (C): HA 3.790 3.790 4.920 -1.130 RESID 115 (C): C 177.309 177.309 176.387 0.922 RESID 115 (C): CA 59.284 59.284 56.577 2.707 RESID 115 (C): CB 31.621 31.621 30.202 1.419 RESID 115 (C): H 7.981 7.981 8.245 -0.264 RESID 116 (S): N 127.333 127.333 120.464 6.869 RESID 116 (S): HA 4.066 4.066 4.267 -0.201 RESID 116 (S): C 174.522 174.522 175.938 -1.416 RESID 116 (S): CA 61.507 61.507 61.195 0.312 RESID 116 (S): CB 63.619 63.619 63.119 0.500 RESID 116 (S): H 9.064 9.064 8.939 0.125 RESID 117 (T): N 121.020 121.020 117.423 3.597 RESID 117 (T): HA 4.384 4.384 4.262 0.122 RESID 117 (T): C 174.713 174.713 175.919 -1.206 RESID 117 (T): CA 65.378 65.378 64.863 0.515 RESID 117 (T): CB 69.656 69.656 69.312 0.344 RESID 117 (T): H 8.939 8.939 8.322 0.617 RESID 118 (C): N 120.215 120.215 116.725 3.490 RESID 118 (C): HA 4.348 4.348 4.826 -0.478 RESID 118 (C): C 176.041 176.041 174.352 1.689 RESID 118 (C): CA 59.487 59.487 57.948 1.539 RESID 118 (C): CB 29.824 29.824 28.395 1.429 RESID 118 (C): H 8.180 8.180 7.968 0.212 RESID 119 (R): N 114.664 114.664 120.187 -5.523 RESID 119 (R): HA 4.111 4.111 4.107 0.004 RESID 119 (R): C 174.910 174.910 174.553 0.357 RESID 119 (R): CA 57.573 57.573 56.535 1.038 RESID 119 (R): CB 26.358 26.358 28.149 -1.791 RESID 119 (R): H 7.545 7.545 8.066 -0.521 RESID 120 (N): N 118.962 118.962 118.158 0.804 RESID 120 (N): HA 4.752 4.752 4.617 0.135 RESID 120 (N): C 175.950 175.950 175.298 0.652 RESID 120 (N): CA 53.504 53.504 53.313 0.191 RESID 120 (N): CB 39.298 39.298 39.537 -0.239 RESID 120 (N): H 8.232 8.232 8.232 0.000 RESID 121 (R): N 122.104 122.104 126.358 -4.254 RESID 121 (R): HA 3.985 3.985 4.379 -0.394 RESID 121 (R): C 175.638 175.638 176.074 -0.436 RESID 121 (R): CA 57.184 57.184 56.044 1.140 RESID 121 (R): CB 30.567 30.567 30.363 0.204 RESID 121 (R): H 8.603 8.603 8.646 -0.043 RESID 122 (L): N 127.225 127.225 128.081 -0.856 RESID 122 (L): HA 4.529 4.529 4.281 0.248 RESID 122 (L): C 175.345 175.345 174.955 0.390 RESID 122 (L): CA 53.827 53.827 55.495 -1.668 RESID 122 (L): CB 41.572 41.572 42.516 -0.944 RESID 122 (L): H 8.094 8.094 8.271 -0.177 RESID 123 (V): N 121.030 121.030 120.314 0.716 RESID 123 (V): HA 4.475 4.475 4.441 0.034 RESID 123 (V): C 173.190 173.190 173.813 -0.623 RESID 123 (V): CA 59.031 59.031 58.395 0.635 RESID 123 (V): CB 31.454 31.454 35.666 -4.212 RESID 123 (V): H 8.416 8.416 8.366 0.050 RESID 124 (P): HA 3.640 3.640 3.861 -0.221 RESID 124 (P): C 177.425 177.425 176.627 0.798 RESID 124 (P): CA 64.032 64.032 63.459 0.573 RESID 124 (P): CB 31.235 31.235 30.111 1.124 RESID 125 (G): N 113.120 113.120 113.098 0.022 RESID 125 (G): C 174.384 174.384 173.434 0.950 RESID 125 (G): CA 45.103 45.103 44.922 0.181 RESID 125 (G): H 8.574 8.574 8.640 -0.066 RESID 126 (D): N 122.488 122.488 120.204 2.284 RESID 126 (D): HA 4.723 4.723 4.974 -0.251 RESID 126 (D): C 176.558 176.558 174.697 1.861 RESID 126 (D): CA 54.324 54.324 52.085 2.239 RESID 126 (D): CB 41.602 41.602 42.870 -1.268 RESID 126 (D): H 8.476 8.476 7.918 0.558 RESID 127 (R): N 122.074 122.074 118.632 3.442 RESID 127 (R): HA 5.047 5.047 4.838 0.209 RESID 127 (R): C 175.671 175.671 174.912 0.759 RESID 127 (R): CA 55.559 55.559 55.108 0.450 RESID 127 (R): CB 30.862 30.862 31.785 -0.923 RESID 127 (R): H 8.697 8.697 8.341 0.356 RESID 128 (F): N 120.179 120.179 123.209 -3.030 RESID 128 (F): HA 5.194 5.194 4.784 0.410 RESID 128 (F): C 171.304 171.304 173.663 -2.359 RESID 128 (F): CA 55.427 55.427 56.002 -0.575 RESID 128 (F): CB 43.513 43.513 41.652 1.861 RESID 128 (F): H 8.869 8.869 8.788 0.081 RESID 129 (H): N 118.586 118.586 124.403 -5.817 RESID 129 (H): HA 4.681 4.681 4.519 0.162 RESID 129 (H): C 173.764 173.764 173.573 0.191 RESID 129 (H): CA 54.810 54.810 54.904 -0.093 RESID 129 (H): CB 34.983 34.983 31.066 3.917 RESID 129 (H): H 9.292 9.292 8.865 0.427 RESID 130 (Y): N 125.995 125.995 128.327 -2.332 RESID 130 (Y): HA 5.719 5.719 5.350 0.369 RESID 130 (Y): C 174.625 174.625 174.237 0.388 RESID 130 (Y): CA 56.182 56.182 56.633 -0.451 RESID 130 (Y): CB 40.279 40.279 38.253 2.026 RESID 130 (Y): H 8.865 8.865 8.276 0.589 RESID 131 (I): N 126.610 126.610 127.265 -0.655 RESID 131 (I): HA 4.323 4.323 4.915 -0.592 RESID 131 (I): C 175.516 175.516 175.818 -0.302 RESID 131 (I): CA 59.727 59.727 60.059 -0.332 RESID 131 (I): CB 41.170 41.170 40.312 0.858 RESID 131 (I): H 8.889 8.889 8.479 0.410 RESID 132 (N): N 126.614 126.614 125.713 0.901 RESID 132 (N): HA 4.361 4.361 4.388 -0.027 RESID 132 (N): C 175.421 175.421 175.562 -0.141 RESID 132 (N): CA 53.933 53.933 54.155 -0.222 RESID 132 (N): CB 37.340 37.340 37.762 -0.422 RESID 132 (N): H 9.375 9.375 9.681 -0.306 RESID 133 (G): N 102.667 102.667 102.461 0.206 RESID 133 (G): C 173.969 173.969 173.384 0.585 RESID 133 (G): CA 45.395 45.395 45.279 0.117 RESID 133 (G): H 7.417 7.417 8.516 -1.099 RESID 134 (S): N 117.123 117.123 114.125 2.998 RESID 134 (S): HA 4.743 4.743 4.648 0.095 RESID 134 (S): C 170.825 170.825 172.988 -2.163 RESID 134 (S): CA 57.754 57.754 56.718 1.036 RESID 134 (S): CB 66.060 66.060 66.177 -0.117 RESID 134 (S): H 7.639 7.639 6.987 0.652 RESID 135 (L): N 122.242 122.242 123.254 -1.012 RESID 135 (L): HA 5.214 5.214 4.687 0.527 RESID 135 (L): C 177.735 177.735 175.317 2.418 RESID 135 (L): CA 53.429 53.429 54.488 -1.059 RESID 135 (L): CB 44.685 44.685 42.252 2.433 RESID 135 (L): H 8.236 8.236 8.311 -0.075 RESID 136 (F): N 118.689 118.689 120.864 -2.175 RESID 136 (F): HA 5.990 5.990 4.921 1.069 RESID 136 (F): C 175.971 175.971 174.976 0.995 RESID 136 (F): CA 56.904 56.904 56.315 0.589 RESID 136 (F): CB 44.329 44.329 42.730 1.599 RESID 136 (F): H 9.221 9.221 8.837 0.384 RESID 137 (C): N 121.328 121.328 118.458 2.870 RESID 137 (C): HA 4.966 4.966 4.989 -0.023 RESID 137 (C): C 175.030 175.030 175.802 -0.772 RESID 137 (C): CA 57.553 57.553 56.649 0.904 RESID 137 (C): CB 30.225 30.225 31.565 -1.340 RESID 137 (C): H 9.716 9.716 8.587 1.129 RESID 138 (E): N 118.055 118.055 119.162 -1.107 RESID 138 (E): HA 4.143 4.143 4.159 -0.016 RESID 138 (E): C 178.535 178.535 177.132 1.403 RESID 138 (E): CA 59.569 59.569 58.734 0.834 RESID 138 (E): CB 29.895 29.895 29.044 0.851 RESID 138 (E): H 8.476 8.476 8.852 -0.376 RESID 139 (H): N 117.190 117.190 116.995 0.195 RESID 139 (H): HA 4.430 4.430 4.513 -0.083 RESID 139 (H): C 175.584 175.584 176.533 -0.949 RESID 139 (H): CA 58.130 58.130 57.322 0.809 RESID 139 (H): CB 28.946 28.946 30.192 -1.246 RESID 139 (H): H 8.365 8.365 7.760 0.605 RESID 140 (D): N 118.373 118.373 117.922 0.451 RESID 140 (D): HA 4.956 4.956 4.562 0.394 RESID 140 (D): C 174.258 174.258 176.108 -1.850 RESID 140 (D): CA 54.319 54.319 55.480 -1.161 RESID 140 (D): CB 42.317 42.317 41.823 0.494 RESID 140 (D): H 8.082 8.082 8.204 -0.122 RESID 141 (R): N 121.880 121.880 121.684 0.196 RESID 141 (R): HA 3.616 3.616 3.743 -0.127 RESID 141 (R): C 173.939 173.939 174.276 -0.337 RESID 141 (R): CA 54.722 54.722 55.960 -1.238 RESID 141 (R): CB 29.423 29.423 29.253 0.170 RESID 141 (R): H 7.120 7.120 7.416 -0.296 RESID 142 (P): HA 4.250 4.250 4.310 -0.060 RESID 142 (P): C 176.688 176.688 176.007 0.681 RESID 142 (P): CA 62.699 62.699 62.426 0.273 RESID 142 (P): CB 31.249 31.249 32.226 -0.977 RESID 143 (T): N 115.472 115.472 114.134 1.338 RESID 143 (T): HA 3.924 3.924 4.424 -0.500 RESID 143 (T): C 174.890 174.890 175.428 -0.538 RESID 143 (T): CA 63.099 63.099 61.487 1.612 RESID 143 (T): CB 69.197 69.197 70.239 -1.042 RESID 143 (T): H 8.015 8.015 8.088 -0.073 RESID 144 (A): N 124.502 124.502 128.227 -3.725 RESID 144 (A): HA 4.200 4.200 4.030 0.170 RESID 144 (A): C 177.656 177.656 177.676 -0.020 RESID 144 (A): CA 52.807 52.807 53.952 -1.145 RESID 144 (A): CB 19.005 19.005 17.613 1.392 RESID 144 (A): H 8.130 8.130 8.716 -0.586 RESID 145 (L): N 119.506 119.506 122.693 -3.187 RESID 145 (L): HA 4.276 4.276 4.456 -0.180 RESID 145 (L): C 177.574 177.574 175.831 1.743 RESID 145 (L): CA 55.067 55.067 54.465 0.602 RESID 145 (L): CB 42.231 42.231 39.850 2.381 RESID 145 (L): H 7.897 7.897 8.034 -0.137 RESID 146 (I): N 120.683 120.683 120.054 0.629 RESID 146 (I): HA 4.055 4.055 4.379 -0.324 RESID 146 (I): C 176.259 176.259 175.069 1.190 RESID 146 (I): CA 61.486 61.486 59.485 2.001 RESID 146 (I): CB 38.629 38.629 36.748 1.881 RESID 146 (I): H 7.842 7.842 7.853 -0.011 RESID 405 (A): N 133.214 133.214 122.967 10.247 RESID 405 (A): HA 4.471 4.471 4.791 -0.320 RESID 405 (A): CA 50.818 50.818 52.093 -1.275 RESID 405 (A): CB 17.047 17.047 20.412 -3.365 RESID 405 (A): H 9.651 9.651 8.190 1.461 RESID 406 (P): HA 4.587 4.587 4.526 0.061 RESID 406 (P): C 174.175 174.175 176.591 -2.416 RESID 406 (P): CA 61.942 61.942 63.508 -1.566 RESID 406 (P): CB 32.989 32.989 32.307 0.682 RESID 407 (F): N 113.077 113.077 116.440 -3.363 RESID 407 (F): HA 4.504 4.504 4.176 0.328 RESID 407 (F): C 174.954 174.954 173.188 1.766 RESID 407 (F): CA 57.263 57.263 57.527 -0.264 RESID 407 (F): CB 38.318 38.318 37.599 0.719 RESID 407 (F): H 7.899 7.899 7.580 0.319 RESID 408 (P): HA 4.753 4.753 4.884 -0.131 RESID 408 (P): C 175.865 175.865 175.708 0.157 RESID 408 (P): CA 62.926 62.926 62.768 0.158 RESID 408 (P): CB 33.457 33.457 31.941 1.516 RESID 409 (E): N 119.349 119.349 124.066 -4.717 RESID 409 (E): HA 4.723 4.723 4.621 0.102 RESID 409 (E): C 174.291 174.291 174.944 -0.653 RESID 409 (E): CA 54.180 54.180 54.482 -0.302 RESID 409 (E): CB 34.429 34.429 34.683 -0.254 RESID 409 (E): H 8.813 8.813 8.974 -0.161 RESID 410 (A): N 124.017 124.017 122.278 1.739 RESID 410 (A): HA 4.331 4.331 4.645 -0.314 RESID 410 (A): C 178.181 178.181 176.912 1.269 RESID 410 (A): CA 52.241 52.241 52.139 0.102 RESID 410 (A): CB 19.102 19.102 19.451 -0.349 RESID 410 (A): H 8.562 8.562 8.472 0.090 RESID 411 (A): N 124.837 124.837 126.004 -1.167 RESID 411 (A): HA 3.929 3.929 4.545 -0.616 RESID 411 (A): C 178.042 178.042 176.529 1.513 RESID 411 (A): CA 54.247 54.247 51.327 2.920 RESID 411 (A): CB 18.730 18.730 19.604 -0.874 RESID 411 (A): H 8.475 8.475 8.255 0.220 RESID 412 (L): N 119.893 119.893 121.410 -1.517 RESID 412 (L): HA 4.708 4.708 4.332 0.376 RESID 412 (L): C 174.281 174.281 174.968 -0.687 RESID 412 (L): CA 52.130 52.130 52.828 -0.697 RESID 412 (L): CB 42.645 42.645 41.842 0.803 RESID 412 (L): H 8.075 8.075 8.162 -0.087 RESID 413 (P): HA 4.453 4.453 4.611 -0.158 RESID 413 (P): C 177.094 177.094 176.537 0.557 RESID 413 (P): CA 63.001 63.001 62.396 0.605 RESID 413 (P): CB 32.179 32.179 32.430 -0.251 RESID 414 (T): N 114.256 114.256 119.876 -5.620 RESID 414 (T): HA 4.294 4.294 4.123 0.171 RESID 414 (T): C 174.480 174.480 175.119 -0.639 RESID 414 (T): CA 61.757 61.757 63.669 -1.912 RESID 414 (T): CB 69.712 69.712 69.991 -0.279 RESID 414 (T): H 8.177 8.177 8.281 -0.104 RESID 415 (S): N 117.918 117.918 119.426 -1.508 RESID 415 (S): HA 4.424 4.424 4.323 0.101 RESID 415 (S): C 173.689 173.689 174.765 -1.076 RESID 415 (S): CA 58.072 58.072 58.744 -0.672 RESID 415 (S): CB 63.852 63.852 63.698 0.154 RESID 415 (S): H 8.193 8.193 8.457 -0.264 RESID 416 (H): N 121.537 121.537 121.211 0.326 RESID 416 (H): HA 4.942 4.942 4.672 0.270 RESID 416 (H): C 172.547 172.547 174.729 -2.182 RESID 416 (H): CA 53.702 53.702 55.627 -1.925 RESID 416 (H): CB 29.462 29.462 29.029 0.433 RESID 416 (H): H 8.373 8.373 8.585 -0.212 RESID 417 (P): HA 4.421 4.421 4.794 -0.373 RESID 417 (P): C 176.060 176.060 177.565 -1.505 RESID 417 (P): CA 63.448 63.448 62.141 1.307 RESID 417 (P): CB 32.159 32.159 33.012 -0.853 RESID 902 (G): N 108.524 108.524 108.037 0.487 RESID 902 (G): CA 45.359 45.359 44.849 0.510 RESID 902 (G): H 8.196 8.196 7.537 0.659 RESID 903 (S): N 115.821 115.821 121.674 -5.853 RESID 903 (S): HA 4.403 4.403 4.418 -0.015 RESID 903 (S): CA 58.602 58.602 59.143 -0.541 RESID 903 (S): CB 63.762 63.762 62.491 1.271 RESID 903 (S): H 8.354 8.354 8.645 -0.291 RESID 904 (G): N 110.847 110.847 116.031 -5.184 RESID 904 (G): C 174.889 174.889 174.175 0.714 RESID 904 (G): CA 45.594 45.594 45.816 -0.222 RESID 904 (G): H 8.558 8.558 8.499 0.059 RESID 905 (G): N 108.922 108.922 109.021 -0.099 RESID 905 (G): C 174.452 174.452 173.071 1.381 RESID 905 (G): CA 45.549 45.549 44.839 0.710 RESID 905 (G): H 8.307 8.307 8.158 0.149 RESID 906 (S): N 115.224 115.224 118.767 -3.543 RESID 906 (S): HA 4.552 4.552 4.591 -0.039 RESID 906 (S): C 175.108 175.108 174.315 0.793 RESID 906 (S): CA 58.647 58.647 59.301 -0.654 RESID 906 (S): CB 64.091 64.091 62.592 1.499 RESID 906 (S): H 8.362 8.362 8.327 0.035 RESID 907 (G): N 110.875 110.875 111.612 -0.737 RESID 907 (G): C 173.335 173.335 173.137 0.198 RESID 907 (G): CA 45.010 45.010 44.685 0.325 RESID 907 (G): H 8.437 8.437 8.177 0.260 N HA C CA CB H RESID 79 (R): -0.078 -0.316 1.049 0.054 -1.281 -0.423 RESID 80 (L): 4.513 -0.371 -0.054 1.088 0.672 0.366 RESID 81 (F): -4.658 0.163 -0.994 -4.013 0.367 -1.197 RESID 82 (G): 6.938 ----- 0.134 0.744 ----- 0.131 RESID 83 (N): 3.009 0.327 0.297 -0.983 1.698 0.077 RESID 84 (S): 2.987 ----- ----- -0.452 -1.222 0.255 RESID 85 (G): 0.101 ----- 0.736 0.370 ----- 0.663 RESID 86 (A): -1.087 -0.561 -0.316 -0.009 -0.858 -0.315 RESID 87 (C): 3.762 -0.386 1.897 0.470 3.302 -0.201 RESID 88 (S): 4.748 -0.179 -0.890 1.765 0.783 0.349 RESID 89 (A): 1.339 0.120 -0.621 0.770 1.635 1.263 RESID 90 (C): -2.742 0.646 0.868 -2.099 4.049 0.019 RESID 91 (G): 7.981 ----- -0.046 0.855 ----- -0.313 RESID 92 (Q): -0.998 0.074 -0.866 0.373 0.536 0.426 RESID 93 (S): -4.769 ----- -1.292 0.162 0.371 0.148 RESID 94 (I): -1.326 0.069 ----- -1.441 2.026 0.208 RESID 95 (P): ----- -0.092 -0.906 0.950 0.633 ----- RESID 96 (A): -1.489 -0.101 -0.057 0.571 0.514 -0.157 RESID 97 (S): -4.843 -0.118 0.247 0.311 0.421 -0.098 RESID 98 (E): 2.340 -0.304 1.025 1.495 -1.024 0.090 RESID 99 (L): 0.679 -0.235 0.526 0.637 -0.840 -0.222 RESID 100 (V): -2.276 0.398 1.716 -0.425 0.741 -0.080 RESID 101 (M): -2.492 -0.179 0.442 -1.660 0.564 -0.296 RESID 102 (R): -4.245 0.776 -0.548 -0.849 1.921 -0.734 RESID 103 (A): -6.947 0.454 -0.950 -2.131 2.377 -0.380 RESID 104 (Q): 4.685 -0.642 -0.903 0.588 -4.558 1.855 RESID 105 (G): -2.437 ----- -1.456 -0.401 ----- -0.152 RESID 106 (N): 1.771 0.116 0.476 -1.259 1.581 0.228 RESID 107 (V): -3.666 0.411 -0.017 0.441 0.679 -0.199 RESID 108 (Y): -3.551 0.881 1.991 0.453 0.928 0.045 RESID 109 (H): 2.264 0.047 1.923 3.451 0.304 -0.190 RESID 110 (L): 6.303 -0.514 2.304 1.881 -0.964 0.088 RESID 111 (K): -6.568 -0.249 -0.563 -0.620 0.410 0.341 RESID 112 (C): 3.274 -0.201 -1.906 1.782 5.104 -0.905 RESID 113 (F): 1.435 -0.259 -1.329 1.071 -0.237 -0.679 RESID 114 (T): -1.436 -0.508 -0.905 -1.802 -0.050 -0.940 RESID 115 (C): 2.369 -1.130 0.922 2.707 1.419 -0.264 RESID 116 (S): 6.869 -0.201 -1.416 0.312 0.500 0.125 RESID 117 (T): 3.597 0.122 -1.206 0.515 0.344 0.617 RESID 118 (C): 3.490 -0.478 1.689 1.539 1.429 0.212 RESID 119 (R): -5.523 0.004 0.357 1.038 -1.791 -0.521 RESID 120 (N): 0.804 0.135 0.652 0.191 -0.239 0.000 RESID 121 (R): -4.254 -0.394 -0.436 1.140 0.204 -0.043 RESID 122 (L): -0.856 0.248 0.390 -1.668 -0.944 -0.177 RESID 123 (V): 0.716 0.034 -0.623 0.635 -4.212 0.050 RESID 124 (P): ----- -0.221 0.798 0.573 1.124 ----- RESID 125 (G): 0.022 ----- 0.950 0.181 ----- -0.066 RESID 126 (D): 2.284 -0.251 1.861 2.239 -1.268 0.558 RESID 127 (R): 3.442 0.209 0.759 0.450 -0.923 0.356 RESID 128 (F): -3.030 0.410 -2.359 -0.575 1.861 0.081 RESID 129 (H): -5.817 0.162 0.191 -0.093 3.917 0.427 RESID 130 (Y): -2.332 0.369 0.388 -0.451 2.026 0.589 RESID 131 (I): -0.655 -0.592 -0.302 -0.332 0.858 0.410 RESID 132 (N): 0.901 -0.027 -0.141 -0.222 -0.422 -0.306 RESID 133 (G): 0.206 ----- 0.585 0.117 ----- -1.099 RESID 134 (S): 2.998 0.095 -2.163 1.036 -0.117 0.652 RESID 135 (L): -1.012 0.527 2.418 -1.059 2.433 -0.075 RESID 136 (F): -2.175 1.069 0.995 0.589 1.599 0.384 RESID 137 (C): 2.870 -0.023 -0.772 0.904 -1.340 1.129 RESID 138 (E): -1.107 -0.016 1.403 0.834 0.851 -0.376 RESID 139 (H): 0.195 -0.083 -0.949 0.809 -1.246 0.605 RESID 140 (D): 0.451 0.394 -1.850 -1.161 0.494 -0.122 RESID 141 (R): 0.196 -0.127 -0.337 -1.238 0.170 -0.296 RESID 142 (P): ----- -0.060 0.681 0.273 -0.977 ----- RESID 143 (T): 1.338 -0.500 -0.538 1.612 -1.042 -0.073 RESID 144 (A): -3.725 0.170 -0.020 -1.145 1.392 -0.586 RESID 145 (L): -3.187 -0.180 1.743 0.602 2.381 -0.137 RESID 146 (I): 0.629 -0.324 1.190 2.001 1.881 -0.011 RESID 405 (A): 10.247 -0.320 ----- -1.275 -3.365 1.461 RESID 406 (P): ----- 0.061 -2.416 -1.566 0.682 ----- RESID 407 (F): -3.363 0.328 1.766 -0.264 0.719 0.319 RESID 408 (P): ----- -0.131 0.157 0.158 1.516 ----- RESID 409 (E): -4.717 0.102 -0.653 -0.302 -0.254 -0.161 RESID 410 (A): 1.739 -0.314 1.269 0.102 -0.349 0.090 RESID 411 (A): -1.167 -0.616 1.513 2.920 -0.874 0.220 RESID 412 (L): -1.517 0.376 -0.687 -0.697 0.803 -0.087 RESID 413 (P): ----- -0.158 0.557 0.605 -0.251 ----- RESID 414 (T): -5.620 0.171 -0.639 -1.912 -0.279 -0.104 RESID 415 (S): -1.508 0.101 -1.076 -0.672 0.154 -0.264 RESID 416 (H): 0.326 0.270 -2.182 -1.925 0.433 -0.212 RESID 417 (P): ----- -0.373 -1.505 1.307 -0.853 ----- RESID 902 (G): 0.487 ----- ----- 0.510 ----- 0.659 RESID 903 (S): -5.853 -0.015 ----- -0.541 1.271 -0.291 RESID 904 (G): -5.184 ----- 0.714 -0.222 ----- 0.059 RESID 905 (G): -0.099 ----- 1.381 0.710 ----- 0.149 RESID 906 (S): -3.543 -0.039 0.793 -0.654 1.499 0.035 RESID 907 (G): -0.737 ----- 0.198 0.325 ----- 0.260 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 81 Average Difference: 0.169 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 94 Average Difference: 0.026 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 83 Average Difference: -0.058 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 88 Average Difference: -0.118 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 78 Average Difference: -0.409 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 81 Average Difference: -0.034 +/- 0.507 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 123.215 1.200 RESID 78 (I): HA 4.042 4.042 4.146 -0.104 RESID 78 (I): C 175.260 175.260 176.016 -0.756 RESID 78 (I): CA 60.727 60.727 61.594 -0.867 RESID 78 (I): CB 38.922 38.922 35.940 2.982 RESID 78 (I): H 8.025 8.025 8.223 -0.198 RESID 79 (R): N 125.999 125.999 121.870 4.129 RESID 79 (R): HA 4.215 4.215 4.415 -0.200 RESID 79 (R): C 175.494 175.494 176.703 -1.209 RESID 79 (R): CA 55.856 55.856 56.865 -1.009 RESID 79 (R): CB 30.774 30.774 31.054 -0.280 RESID 79 (R): H 8.249 8.249 8.008 0.241 RESID 80 (L): N 124.427 124.427 120.236 4.191 RESID 80 (L): HA 4.292 4.292 4.586 -0.294 RESID 80 (L): C 176.785 176.785 176.275 0.510 RESID 80 (L): CA 54.820 54.820 54.238 0.582 RESID 80 (L): CB 42.520 42.520 42.364 0.156 RESID 80 (L): H 8.190 8.190 7.772 0.418 RESID 81 (F): N 120.462 120.462 119.035 1.427 RESID 81 (F): HA 4.624 4.624 4.129 0.495 RESID 81 (F): C 176.212 176.212 175.632 0.580 RESID 81 (F): CA 57.570 57.570 58.961 -1.391 RESID 81 (F): CB 39.802 39.802 38.020 1.782 RESID 81 (F): H 8.244 8.244 8.343 -0.099 RESID 82 (G): N 110.003 110.003 106.122 3.881 RESID 82 (G): C 173.730 173.730 173.784 -0.054 RESID 82 (G): CA 45.415 45.415 45.038 0.377 RESID 82 (G): H 8.351 8.351 8.173 0.178 RESID 83 (N): N 118.840 118.840 116.339 2.501 RESID 83 (N): HA 4.794 4.794 4.455 0.339 RESID 83 (N): C 175.312 175.312 174.721 0.591 RESID 83 (N): CA 52.996 52.996 53.770 -0.774 RESID 83 (N): CB 39.137 39.137 37.892 1.245 RESID 83 (N): H 8.325 8.325 8.281 0.044 RESID 84 (S): N 116.555 116.555 115.711 0.844 RESID 84 (S): CA 58.823 58.823 59.510 -0.687 RESID 84 (S): CB 63.887 63.887 64.817 -0.930 RESID 84 (S): H 8.463 8.463 8.255 0.208 RESID 85 (G): N 109.826 109.826 108.966 0.860 RESID 85 (G): C 172.709 172.709 171.738 0.971 RESID 85 (G): CA 45.153 45.153 45.182 -0.029 RESID 85 (G): H 8.341 8.341 7.380 0.961 RESID 86 (A): N 122.100 122.100 121.110 0.990 RESID 86 (A): HA 4.447 4.447 5.005 -0.558 RESID 86 (A): C 175.383 175.383 175.676 -0.293 RESID 86 (A): CA 50.523 50.523 50.970 -0.447 RESID 86 (A): CB 20.712 20.712 21.729 -1.017 RESID 86 (A): H 7.703 7.703 8.112 -0.409 RESID 87 (C): N 121.922 121.922 121.659 0.263 RESID 87 (C): HA 4.197 4.197 4.252 -0.055 RESID 87 (C): C 178.454 178.454 176.299 2.155 RESID 87 (C): CA 58.515 58.515 58.199 0.316 RESID 87 (C): CB 31.600 31.600 28.849 2.751 RESID 87 (C): H 7.968 7.968 8.487 -0.519 RESID 88 (S): N 126.804 126.804 121.455 5.349 RESID 88 (S): HA 4.174 4.174 4.298 -0.124 RESID 88 (S): C 173.647 173.647 174.180 -0.533 RESID 88 (S): CA 62.158 62.158 60.649 1.509 RESID 88 (S): CB 63.401 63.401 62.752 0.649 RESID 88 (S): H 9.202 9.202 8.280 0.922 RESID 89 (A): N 123.763 123.763 121.936 1.827 RESID 89 (A): HA 4.836 4.836 4.760 0.076 RESID 89 (A): C 178.007 178.007 178.401 -0.394 RESID 89 (A): CA 53.933 53.933 53.007 0.926 RESID 89 (A): CB 21.245 21.245 19.566 1.679 RESID 89 (A): H 8.964 8.964 7.797 1.167 RESID 90 (C): N 115.099 115.099 117.189 -2.090 RESID 90 (C): HA 5.032 5.032 4.449 0.583 RESID 90 (C): C 177.164 177.164 175.865 1.299 RESID 90 (C): CA 58.754 58.754 59.936 -1.182 RESID 90 (C): CB 31.688 31.688 27.218 4.470 RESID 90 (C): H 8.078 8.078 8.090 -0.012 RESID 91 (G): N 112.869 112.869 105.998 6.871 RESID 91 (G): C 173.725 173.725 173.335 0.390 RESID 91 (G): CA 46.303 46.303 45.930 0.373 RESID 91 (G): H 7.996 7.996 7.893 0.103 RESID 92 (Q): N 119.848 119.848 117.779 2.069 RESID 92 (Q): HA 4.575 4.575 4.956 -0.381 RESID 92 (Q): C 176.015 176.015 175.752 0.263 RESID 92 (Q): CA 54.954 54.954 53.863 1.091 RESID 92 (Q): CB 30.026 30.026 32.635 -2.609 RESID 92 (Q): H 8.341 8.341 7.915 0.426 RESID 93 (S): N 116.734 116.734 115.777 0.957 RESID 93 (S): C 173.776 173.776 174.331 -0.555 RESID 93 (S): CA 59.491 59.491 58.363 1.128 RESID 93 (S): CB 63.707 63.707 64.072 -0.365 RESID 93 (S): H 8.656 8.656 8.722 -0.066 RESID 94 (I): N 126.045 126.045 120.375 5.670 RESID 94 (I): HA 4.342 4.342 4.550 -0.208 RESID 94 (I): CA 58.525 58.525 58.780 -0.255 RESID 94 (I): CB 39.907 39.907 40.989 -1.082 RESID 94 (I): H 8.281 8.281 8.660 -0.379 RESID 95 (P): HA 4.473 4.473 4.812 -0.339 RESID 95 (P): C 176.605 176.605 177.935 -1.330 RESID 95 (P): CA 62.852 62.852 61.771 1.081 RESID 95 (P): CB 32.791 32.791 32.147 0.644 RESID 96 (A): N 122.591 122.591 123.180 -0.589 RESID 96 (A): HA 4.000 4.000 4.146 -0.146 RESID 96 (A): C 177.763 177.763 177.900 -0.137 RESID 96 (A): CA 54.605 54.605 54.140 0.465 RESID 96 (A): CB 19.106 19.106 18.621 0.485 RESID 96 (A): H 8.400 8.400 8.702 -0.302 RESID 97 (S): N 107.288 107.288 111.990 -4.702 RESID 97 (S): HA 4.270 4.270 4.436 -0.166 RESID 97 (S): C 174.625 174.625 174.738 -0.113 RESID 97 (S): CA 58.532 58.532 58.710 -0.178 RESID 97 (S): CB 63.538 63.538 63.477 0.061 RESID 97 (S): H 7.796 7.796 7.995 -0.199 RESID 98 (E): N 124.231 124.231 123.714 0.517 RESID 98 (E): HA 4.257 4.257 4.501 -0.244 RESID 98 (E): C 175.476 175.476 175.140 0.336 RESID 98 (E): CA 56.521 56.521 55.253 1.268 RESID 98 (E): CB 31.081 31.081 29.942 1.139 RESID 98 (E): H 7.649 7.649 7.490 0.159 RESID 99 (L): N 122.696 122.696 126.661 -3.965 RESID 99 (L): HA 4.505 4.505 4.387 0.118 RESID 99 (L): C 176.253 176.253 176.766 -0.513 RESID 99 (L): CA 54.635 54.635 55.059 -0.424 RESID 99 (L): CB 42.967 42.967 41.841 1.126 RESID 99 (L): H 8.250 8.250 8.329 -0.079 RESID 100 (V): N 112.933 112.933 117.842 -4.909 RESID 100 (V): HA 4.903 4.903 4.588 0.315 RESID 100 (V): C 175.544 175.544 174.291 1.253 RESID 100 (V): CA 58.747 58.747 59.100 -0.353 RESID 100 (V): CB 35.898 35.898 34.792 1.106 RESID 100 (V): H 8.934 8.934 9.029 -0.095 RESID 101 (M): N 116.964 116.964 122.772 -5.808 RESID 101 (M): HA 4.676 4.676 4.521 0.155 RESID 101 (M): C 175.197 175.197 174.803 0.394 RESID 101 (M): CA 52.397 52.397 55.118 -2.721 RESID 101 (M): CB 34.490 34.490 34.258 0.232 RESID 101 (M): H 8.299 8.299 8.062 0.237 RESID 102 (R): N 122.278 122.278 121.178 1.100 RESID 102 (R): HA 5.154 5.154 4.893 0.261 RESID 102 (R): C 175.008 175.008 174.213 0.795 RESID 102 (R): CA 54.850 54.850 54.319 0.530 RESID 102 (R): CB 32.335 32.335 33.472 -1.137 RESID 102 (R): H 8.112 8.112 8.271 -0.159 RESID 103 (A): N 123.373 123.373 123.258 0.115 RESID 103 (A): HA 4.599 4.599 4.618 -0.019 RESID 103 (A): C 176.137 176.137 176.886 -0.749 RESID 103 (A): CA 52.049 52.049 51.420 0.629 RESID 103 (A): CB 21.835 21.835 20.407 1.428 RESID 103 (A): H 8.129 8.129 8.634 -0.505 RESID 104 (Q): N 120.352 120.352 120.975 -0.623 RESID 104 (Q): HA 3.802 3.802 4.331 -0.529 RESID 104 (Q): C 175.032 175.032 177.262 -2.230 RESID 104 (Q): CA 56.385 56.385 55.484 0.901 RESID 104 (Q): CB 25.801 25.801 27.058 -1.257 RESID 104 (Q): H 9.312 9.312 8.353 0.959 RESID 105 (G): N 105.580 105.580 114.346 -8.766 RESID 105 (G): C 173.414 173.414 174.572 -1.158 RESID 105 (G): CA 45.475 45.475 45.696 -0.221 RESID 105 (G): H 8.493 8.493 8.237 0.256 RESID 106 (N): N 120.347 120.347 121.662 -1.315 RESID 106 (N): HA 4.820 4.820 4.798 0.022 RESID 106 (N): C 174.060 174.060 173.763 0.297 RESID 106 (N): CA 51.777 51.777 52.530 -0.753 RESID 106 (N): CB 41.604 41.604 39.931 1.673 RESID 106 (N): H 8.085 8.085 7.576 0.509 RESID 107 (V): N 118.992 118.992 115.298 3.694 RESID 107 (V): HA 4.774 4.774 4.778 -0.004 RESID 107 (V): C 173.066 173.066 173.972 -0.906 RESID 107 (V): CA 60.576 60.576 59.554 1.022 RESID 107 (V): CB 34.475 34.475 33.650 0.825 RESID 107 (V): H 8.207 8.207 8.148 0.059 RESID 108 (Y): N 121.397 121.397 117.941 3.456 RESID 108 (Y): HA 5.930 5.930 4.733 1.197 RESID 108 (Y): C 177.709 177.709 175.511 2.198 RESID 108 (Y): CA 56.002 56.002 56.603 -0.601 RESID 108 (Y): CB 42.938 42.938 42.354 0.584 RESID 108 (Y): H 8.681 8.681 8.837 -0.156 RESID 109 (H): N 120.399 120.399 117.144 3.255 RESID 109 (H): HA 4.757 4.757 4.723 0.034 RESID 109 (H): C 178.297 178.297 176.033 2.264 RESID 109 (H): CA 59.269 59.269 54.808 4.461 RESID 109 (H): CB 31.439 31.439 31.541 -0.102 RESID 109 (H): H 8.681 8.681 8.510 0.171 RESID 110 (L): N 124.629 124.629 120.345 4.284 RESID 110 (L): HA 3.882 3.882 4.397 -0.515 RESID 110 (L): C 180.956 180.956 178.400 2.556 RESID 110 (L): CA 60.072 60.072 56.732 3.340 RESID 110 (L): CB 40.482 40.482 41.818 -1.336 RESID 110 (L): H 8.924 8.924 8.827 0.097 RESID 111 (K): N 112.542 112.542 117.354 -4.812 RESID 111 (K): HA 3.996 3.996 4.291 -0.295 RESID 111 (K): C 176.711 176.711 177.298 -0.587 RESID 111 (K): CA 57.937 57.937 58.072 -0.134 RESID 111 (K): CB 31.709 31.709 32.353 -0.644 RESID 111 (K): H 8.586 8.586 8.362 0.224 RESID 112 (C): N 117.897 117.897 115.612 2.285 RESID 112 (C): HA 4.392 4.392 4.687 -0.295 RESID 112 (C): C 173.923 173.923 175.824 -1.901 RESID 112 (C): CA 60.255 60.255 58.011 2.244 RESID 112 (C): CB 31.434 31.434 26.484 4.950 RESID 112 (C): H 7.439 7.439 8.266 -0.827 RESID 113 (F): N 126.150 126.150 125.210 0.940 RESID 113 (F): HA 4.081 4.081 4.221 -0.140 RESID 113 (F): C 172.777 172.777 174.023 -1.246 RESID 113 (F): CA 57.131 57.131 55.326 1.805 RESID 113 (F): CB 36.809 36.809 36.802 0.007 RESID 113 (F): H 7.467 7.467 8.095 -0.628 RESID 114 (T): N 112.302 112.302 111.407 0.895 RESID 114 (T): HA 4.577 4.577 4.803 -0.226 RESID 114 (T): C 172.592 172.592 173.417 -0.825 RESID 114 (T): CA 57.922 57.922 59.320 -1.398 RESID 114 (T): CB 72.187 72.187 71.662 0.525 RESID 114 (T): H 6.895 6.895 7.787 -0.892 RESID 115 (C): N 121.388 121.388 120.817 0.571 RESID 115 (C): HA 3.790 3.790 4.308 -0.518 RESID 115 (C): C 177.309 177.309 176.497 0.812 RESID 115 (C): CA 59.284 59.284 59.269 0.015 RESID 115 (C): CB 31.621 31.621 28.602 3.019 RESID 115 (C): H 7.981 7.981 8.510 -0.529 RESID 116 (S): N 127.333 127.333 122.653 4.680 RESID 116 (S): HA 4.066 4.066 4.562 -0.496 RESID 116 (S): C 174.522 174.522 174.971 -0.449 RESID 116 (S): CA 61.507 61.507 60.193 1.314 RESID 116 (S): CB 63.619 63.619 62.887 0.732 RESID 116 (S): H 9.064 9.064 9.002 0.062 RESID 117 (T): N 121.020 121.020 117.182 3.838 RESID 117 (T): HA 4.384 4.384 4.375 0.009 RESID 117 (T): C 174.713 174.713 175.429 -0.716 RESID 117 (T): CA 65.378 65.378 64.695 0.683 RESID 117 (T): CB 69.656 69.656 69.585 0.071 RESID 117 (T): H 8.939 8.939 7.906 1.033 RESID 118 (C): N 120.215 120.215 116.537 3.678 RESID 118 (C): HA 4.348 4.348 4.897 -0.549 RESID 118 (C): C 176.041 176.041 173.848 2.193 RESID 118 (C): CA 59.487 59.487 57.796 1.691 RESID 118 (C): CB 29.824 29.824 28.847 0.977 RESID 118 (C): H 8.180 8.180 7.770 0.410 RESID 119 (R): N 114.664 114.664 118.915 -4.251 RESID 119 (R): HA 4.111 4.111 4.099 0.012 RESID 119 (R): C 174.910 174.910 174.416 0.494 RESID 119 (R): CA 57.573 57.573 56.630 0.943 RESID 119 (R): CB 26.358 26.358 28.181 -1.823 RESID 119 (R): H 7.545 7.545 8.029 -0.484 RESID 120 (N): N 118.962 118.962 116.843 2.119 RESID 120 (N): HA 4.752 4.752 4.594 0.158 RESID 120 (N): C 175.950 175.950 175.278 0.672 RESID 120 (N): CA 53.504 53.504 53.072 0.432 RESID 120 (N): CB 39.298 39.298 39.410 -0.112 RESID 120 (N): H 8.232 8.232 8.104 0.128 RESID 121 (R): N 122.104 122.104 126.417 -4.313 RESID 121 (R): HA 3.985 3.985 4.188 -0.203 RESID 121 (R): C 175.638 175.638 175.953 -0.315 RESID 121 (R): CA 57.184 57.184 56.021 1.163 RESID 121 (R): CB 30.567 30.567 30.388 0.179 RESID 121 (R): H 8.603 8.603 8.606 -0.003 RESID 122 (L): N 127.225 127.225 128.494 -1.269 RESID 122 (L): HA 4.529 4.529 4.175 0.354 RESID 122 (L): C 175.345 175.345 176.493 -1.148 RESID 122 (L): CA 53.827 53.827 55.305 -1.478 RESID 122 (L): CB 41.572 41.572 42.309 -0.737 RESID 122 (L): H 8.094 8.094 8.027 0.067 RESID 123 (V): N 121.030 121.030 120.710 0.320 RESID 123 (V): HA 4.475 4.475 4.507 -0.032 RESID 123 (V): C 173.190 173.190 173.865 -0.675 RESID 123 (V): CA 59.031 59.031 58.935 0.096 RESID 123 (V): CB 31.454 31.454 35.444 -3.990 RESID 123 (V): H 8.416 8.416 8.209 0.207 RESID 124 (P): HA 3.640 3.640 3.945 -0.305 RESID 124 (P): C 177.425 177.425 177.271 0.154 RESID 124 (P): CA 64.032 64.032 63.753 0.279 RESID 124 (P): CB 31.235 31.235 30.598 0.637 RESID 125 (G): N 113.120 113.120 112.790 0.330 RESID 125 (G): C 174.384 174.384 173.880 0.504 RESID 125 (G): CA 45.103 45.103 44.836 0.267 RESID 125 (G): H 8.574 8.574 8.352 0.222 RESID 126 (D): N 122.488 122.488 122.177 0.311 RESID 126 (D): HA 4.723 4.723 4.980 -0.257 RESID 126 (D): C 176.558 176.558 174.801 1.757 RESID 126 (D): CA 54.324 54.324 52.718 1.606 RESID 126 (D): CB 41.602 41.602 43.090 -1.488 RESID 126 (D): H 8.476 8.476 8.312 0.164 RESID 127 (R): N 122.074 122.074 118.300 3.774 RESID 127 (R): HA 5.047 5.047 4.926 0.121 RESID 127 (R): C 175.671 175.671 175.341 0.330 RESID 127 (R): CA 55.559 55.559 55.109 0.450 RESID 127 (R): CB 30.862 30.862 31.897 -1.035 RESID 127 (R): H 8.697 8.697 8.312 0.385 RESID 128 (F): N 120.179 120.179 118.688 1.491 RESID 128 (F): HA 5.194 5.194 5.112 0.082 RESID 128 (F): C 171.304 171.304 173.118 -1.814 RESID 128 (F): CA 55.427 55.427 55.523 -0.096 RESID 128 (F): CB 43.513 43.513 41.944 1.569 RESID 128 (F): H 8.869 8.869 8.801 0.068 RESID 129 (H): N 118.586 118.586 120.075 -1.489 RESID 129 (H): HA 4.681 4.681 4.818 -0.137 RESID 129 (H): C 173.764 173.764 173.941 -0.177 RESID 129 (H): CA 54.810 54.810 54.747 0.063 RESID 129 (H): CB 34.983 34.983 32.194 2.789 RESID 129 (H): H 9.292 9.292 9.373 -0.081 RESID 130 (Y): N 125.995 125.995 128.555 -2.560 RESID 130 (Y): HA 5.719 5.719 5.695 0.024 RESID 130 (Y): C 174.625 174.625 175.190 -0.565 RESID 130 (Y): CA 56.182 56.182 57.601 -1.419 RESID 130 (Y): CB 40.279 40.279 38.398 1.881 RESID 130 (Y): H 8.865 8.865 8.856 0.009 RESID 131 (I): N 126.610 126.610 127.033 -0.423 RESID 131 (I): HA 4.323 4.323 4.312 0.011 RESID 131 (I): C 175.516 175.516 175.381 0.135 RESID 131 (I): CA 59.727 59.727 60.381 -0.654 RESID 131 (I): CB 41.170 41.170 40.011 1.159 RESID 131 (I): H 8.889 8.889 8.917 -0.028 RESID 132 (N): N 126.614 126.614 126.153 0.461 RESID 132 (N): HA 4.361 4.361 4.398 -0.037 RESID 132 (N): C 175.421 175.421 174.922 0.499 RESID 132 (N): CA 53.933 53.933 53.432 0.500 RESID 132 (N): CB 37.340 37.340 38.302 -0.962 RESID 132 (N): H 9.375 9.375 9.283 0.092 RESID 133 (G): N 102.667 102.667 102.444 0.223 RESID 133 (G): C 173.969 173.969 173.067 0.902 RESID 133 (G): CA 45.395 45.395 44.916 0.479 RESID 133 (G): H 7.417 7.417 8.116 -0.699 RESID 134 (S): N 117.123 117.123 113.489 3.634 RESID 134 (S): HA 4.743 4.743 4.481 0.262 RESID 134 (S): C 170.825 170.825 172.630 -1.805 RESID 134 (S): CA 57.754 57.754 57.118 0.636 RESID 134 (S): CB 66.060 66.060 66.545 -0.485 RESID 134 (S): H 7.639 7.639 6.806 0.833 RESID 135 (L): N 122.242 122.242 123.140 -0.898 RESID 135 (L): HA 5.214 5.214 4.959 0.255 RESID 135 (L): C 177.735 177.735 175.216 2.519 RESID 135 (L): CA 53.429 53.429 54.503 -1.074 RESID 135 (L): CB 44.685 44.685 42.520 2.165 RESID 135 (L): H 8.236 8.236 8.362 -0.126 RESID 136 (F): N 118.689 118.689 122.010 -3.321 RESID 136 (F): HA 5.990 5.990 5.042 0.948 RESID 136 (F): C 175.971 175.971 175.635 0.336 RESID 136 (F): CA 56.904 56.904 56.715 0.189 RESID 136 (F): CB 44.329 44.329 42.347 1.982 RESID 136 (F): H 9.221 9.221 9.381 -0.160 RESID 137 (C): N 121.328 121.328 118.253 3.075 RESID 137 (C): HA 4.966 4.966 5.286 -0.320 RESID 137 (C): C 175.030 175.030 175.879 -0.849 RESID 137 (C): CA 57.553 57.553 56.006 1.547 RESID 137 (C): CB 30.225 30.225 31.811 -1.586 RESID 137 (C): H 9.716 9.716 9.334 0.382 RESID 138 (E): N 118.055 118.055 119.755 -1.700 RESID 138 (E): HA 4.143 4.143 4.308 -0.165 RESID 138 (E): C 178.535 178.535 177.695 0.840 RESID 138 (E): CA 59.569 59.569 58.635 0.934 RESID 138 (E): CB 29.895 29.895 29.311 0.584 RESID 138 (E): H 8.476 8.476 9.047 -0.571 RESID 139 (H): N 117.190 117.190 118.755 -1.565 RESID 139 (H): HA 4.430 4.430 4.468 -0.038 RESID 139 (H): C 175.584 175.584 176.274 -0.690 RESID 139 (H): CA 58.130 58.130 58.387 -0.257 RESID 139 (H): CB 28.946 28.946 30.291 -1.345 RESID 139 (H): H 8.365 8.365 7.864 0.501 RESID 140 (D): N 118.373 118.373 117.120 1.253 RESID 140 (D): HA 4.956 4.956 4.343 0.613 RESID 140 (D): C 174.258 174.258 176.790 -2.532 RESID 140 (D): CA 54.319 54.319 54.708 -0.389 RESID 140 (D): CB 42.317 42.317 41.800 0.517 RESID 140 (D): H 8.082 8.082 7.914 0.168 RESID 141 (R): N 121.880 121.880 121.252 0.628 RESID 141 (R): HA 3.616 3.616 3.928 -0.312 RESID 141 (R): C 173.939 173.939 174.364 -0.425 RESID 141 (R): CA 54.722 54.722 56.169 -1.447 RESID 141 (R): CB 29.423 29.423 29.246 0.177 RESID 141 (R): H 7.120 7.120 7.910 -0.790 RESID 142 (P): HA 4.250 4.250 4.299 -0.049 RESID 142 (P): C 176.688 176.688 176.394 0.294 RESID 142 (P): CA 62.699 62.699 63.066 -0.367 RESID 142 (P): CB 31.249 31.249 32.065 -0.816 RESID 143 (T): N 115.472 115.472 117.373 -1.901 RESID 143 (T): HA 3.924 3.924 4.230 -0.306 RESID 143 (T): C 174.890 174.890 176.610 -1.720 RESID 143 (T): CA 63.099 63.099 63.792 -0.693 RESID 143 (T): CB 69.197 69.197 69.129 0.068 RESID 143 (T): H 8.015 8.015 8.417 -0.402 RESID 144 (A): N 124.502 124.502 123.621 0.881 RESID 144 (A): HA 4.200 4.200 4.197 0.003 RESID 144 (A): C 177.656 177.656 177.803 -0.147 RESID 144 (A): CA 52.807 52.807 53.531 -0.724 RESID 144 (A): CB 19.005 19.005 18.861 0.144 RESID 144 (A): H 8.130 8.130 7.801 0.329 RESID 145 (L): N 119.506 119.506 119.756 -0.250 RESID 145 (L): HA 4.276 4.276 4.407 -0.131 RESID 145 (L): C 177.574 177.574 174.955 2.619 RESID 145 (L): CA 55.067 55.067 54.647 0.420 RESID 145 (L): CB 42.231 42.231 42.863 -0.632 RESID 145 (L): H 7.897 7.897 7.601 0.296 RESID 146 (I): N 120.683 120.683 123.659 -2.976 RESID 146 (I): HA 4.055 4.055 4.084 -0.029 RESID 146 (I): C 176.259 176.259 173.992 2.267 RESID 146 (I): CA 61.486 61.486 60.207 1.279 RESID 146 (I): CB 38.629 38.629 40.871 -2.242 RESID 146 (I): H 7.842 7.842 8.024 -0.182 RESID 405 (A): N 133.214 133.214 126.792 6.422 RESID 405 (A): HA 4.471 4.471 4.523 -0.052 RESID 405 (A): CA 50.818 50.818 52.024 -1.206 RESID 405 (A): CB 17.047 17.047 18.725 -1.678 RESID 405 (A): H 9.651 9.651 8.432 1.219 RESID 406 (P): HA 4.587 4.587 4.528 0.059 RESID 406 (P): C 174.175 174.175 176.217 -2.042 RESID 406 (P): CA 61.942 61.942 63.433 -1.491 RESID 406 (P): CB 32.989 32.989 31.785 1.204 RESID 407 (F): N 113.077 113.077 112.879 0.198 RESID 407 (F): HA 4.504 4.504 4.173 0.331 RESID 407 (F): C 174.954 174.954 173.408 1.546 RESID 407 (F): CA 57.263 57.263 57.948 -0.685 RESID 407 (F): CB 38.318 38.318 37.950 0.368 RESID 407 (F): H 7.899 7.899 7.440 0.459 RESID 408 (P): HA 4.753 4.753 4.539 0.214 RESID 408 (P): C 175.865 175.865 175.514 0.351 RESID 408 (P): CA 62.926 62.926 62.771 0.155 RESID 408 (P): CB 33.457 33.457 32.233 1.224 RESID 409 (E): N 119.349 119.349 123.165 -3.816 RESID 409 (E): HA 4.723 4.723 4.623 0.100 RESID 409 (E): C 174.291 174.291 174.988 -0.697 RESID 409 (E): CA 54.180 54.180 54.517 -0.337 RESID 409 (E): CB 34.429 34.429 34.340 0.090 RESID 409 (E): H 8.813 8.813 8.959 -0.146 RESID 410 (A): N 124.017 124.017 121.152 2.865 RESID 410 (A): HA 4.331 4.331 4.671 -0.340 RESID 410 (A): C 178.181 178.181 176.817 1.364 RESID 410 (A): CA 52.241 52.241 52.403 -0.162 RESID 410 (A): CB 19.102 19.102 20.096 -0.994 RESID 410 (A): H 8.562 8.562 8.410 0.152 RESID 411 (A): N 124.837 124.837 124.902 -0.065 RESID 411 (A): HA 3.929 3.929 4.542 -0.613 RESID 411 (A): C 178.042 178.042 177.125 0.917 RESID 411 (A): CA 54.247 54.247 51.573 2.674 RESID 411 (A): CB 18.730 18.730 19.497 -0.767 RESID 411 (A): H 8.475 8.475 8.186 0.289 RESID 412 (L): N 119.893 119.893 122.473 -2.580 RESID 412 (L): HA 4.708 4.708 4.673 0.035 RESID 412 (L): C 174.281 174.281 174.959 -0.678 RESID 412 (L): CA 52.130 52.130 52.042 0.088 RESID 412 (L): CB 42.645 42.645 41.315 1.330 RESID 412 (L): H 8.075 8.075 8.183 -0.108 RESID 413 (P): HA 4.453 4.453 4.480 -0.027 RESID 413 (P): C 177.094 177.094 176.593 0.501 RESID 413 (P): CA 63.001 63.001 62.754 0.247 RESID 413 (P): CB 32.179 32.179 32.299 -0.120 RESID 414 (T): N 114.256 114.256 116.456 -2.200 RESID 414 (T): HA 4.294 4.294 4.209 0.085 RESID 414 (T): C 174.480 174.480 174.991 -0.511 RESID 414 (T): CA 61.757 61.757 63.041 -1.284 RESID 414 (T): CB 69.712 69.712 69.255 0.457 RESID 414 (T): H 8.177 8.177 8.229 -0.052 RESID 415 (S): N 117.918 117.918 119.956 -2.038 RESID 415 (S): HA 4.424 4.424 3.997 0.427 RESID 415 (S): C 173.689 173.689 174.850 -1.161 RESID 415 (S): CA 58.072 58.072 59.341 -1.269 RESID 415 (S): CB 63.852 63.852 63.142 0.711 RESID 415 (S): H 8.193 8.193 8.341 -0.148 RESID 416 (H): N 121.537 121.537 123.694 -2.157 RESID 416 (H): HA 4.942 4.942 4.908 0.034 RESID 416 (H): C 172.547 172.547 174.024 -1.477 RESID 416 (H): CA 53.702 53.702 53.733 -0.032 RESID 416 (H): CB 29.462 29.462 29.212 0.250 RESID 416 (H): H 8.373 8.373 7.662 0.711 RESID 417 (P): HA 4.421 4.421 4.541 -0.120 RESID 417 (P): C 176.060 176.060 176.692 -0.632 RESID 417 (P): CA 63.448 63.448 63.319 0.129 RESID 417 (P): CB 32.159 32.159 32.321 -0.162 RESID 902 (G): N 108.524 108.524 110.808 -2.284 RESID 902 (G): CA 45.359 45.359 46.284 -0.925 RESID 902 (G): H 8.196 8.196 8.350 -0.154 RESID 903 (S): N 115.821 115.821 119.082 -3.261 RESID 903 (S): HA 4.403 4.403 4.363 0.040 RESID 903 (S): CA 58.602 58.602 59.331 -0.729 RESID 903 (S): CB 63.762 63.762 63.598 0.164 RESID 903 (S): H 8.354 8.354 7.855 0.499 RESID 904 (G): N 110.847 110.847 110.203 0.644 RESID 904 (G): C 174.889 174.889 175.115 -0.226 RESID 904 (G): CA 45.594 45.594 44.814 0.780 RESID 904 (G): H 8.558 8.558 8.302 0.256 RESID 905 (G): N 108.922 108.922 114.531 -5.609 RESID 905 (G): C 174.452 174.452 174.918 -0.466 RESID 905 (G): CA 45.549 45.549 44.772 0.777 RESID 905 (G): H 8.307 8.307 8.329 -0.022 RESID 906 (S): N 115.224 115.224 115.131 0.093 RESID 906 (S): HA 4.552 4.552 4.112 0.440 RESID 906 (S): C 175.108 175.108 174.621 0.487 RESID 906 (S): CA 58.647 58.647 60.220 -1.573 RESID 906 (S): CB 64.091 64.091 62.265 1.826 RESID 906 (S): H 8.362 8.362 7.645 0.717 RESID 907 (G): N 110.875 110.875 110.022 0.853 RESID 907 (G): C 173.335 173.335 172.874 0.461 RESID 907 (G): CA 45.010 45.010 43.645 1.365 RESID 907 (G): H 8.437 8.437 7.613 0.824 N HA C CA CB H RESID 79 (R): 4.129 -0.200 -1.209 -1.009 -0.280 0.241 RESID 80 (L): 4.191 -0.294 0.510 0.582 0.156 0.418 RESID 81 (F): 1.427 0.495 0.580 -1.391 1.782 -0.099 RESID 82 (G): 3.881 ----- -0.054 0.377 ----- 0.178 RESID 83 (N): 2.501 0.339 0.591 -0.774 1.245 0.044 RESID 84 (S): 0.844 ----- ----- -0.687 -0.930 0.208 RESID 85 (G): 0.860 ----- 0.971 -0.029 ----- 0.961 RESID 86 (A): 0.990 -0.558 -0.293 -0.447 -1.017 -0.409 RESID 87 (C): 0.263 -0.055 2.155 0.316 2.751 -0.519 RESID 88 (S): 5.349 -0.124 -0.533 1.509 0.649 0.922 RESID 89 (A): 1.827 0.076 -0.394 0.926 1.679 1.167 RESID 90 (C): -2.090 0.583 1.299 -1.182 4.470 -0.012 RESID 91 (G): 6.871 ----- 0.390 0.373 ----- 0.103 RESID 92 (Q): 2.069 -0.381 0.263 1.091 -2.609 0.426 RESID 93 (S): 0.957 ----- -0.555 1.128 -0.365 -0.066 RESID 94 (I): 5.670 -0.208 ----- -0.255 -1.082 -0.379 RESID 95 (P): ----- -0.339 -1.330 1.081 0.644 ----- RESID 96 (A): -0.589 -0.146 -0.137 0.465 0.485 -0.302 RESID 97 (S): -4.702 -0.166 -0.113 -0.178 0.061 -0.199 RESID 98 (E): 0.517 -0.244 0.336 1.268 1.139 0.159 RESID 99 (L): -3.965 0.118 -0.513 -0.424 1.126 -0.079 RESID 100 (V): -4.909 0.315 1.253 -0.353 1.106 -0.095 RESID 101 (M): -5.808 0.155 0.394 -2.721 0.232 0.237 RESID 102 (R): 1.100 0.261 0.795 0.530 -1.137 -0.159 RESID 103 (A): 0.115 -0.019 -0.749 0.629 1.428 -0.505 RESID 104 (Q): -0.623 -0.529 -2.230 0.901 -1.257 0.959 RESID 105 (G): -8.766 ----- -1.158 -0.221 ----- 0.256 RESID 106 (N): -1.315 0.022 0.297 -0.753 1.673 0.509 RESID 107 (V): 3.694 -0.004 -0.906 1.022 0.825 0.059 RESID 108 (Y): 3.456 1.197 2.198 -0.601 0.584 -0.156 RESID 109 (H): 3.255 0.034 2.264 4.461 -0.102 0.171 RESID 110 (L): 4.284 -0.515 2.556 3.340 -1.336 0.097 RESID 111 (K): -4.812 -0.295 -0.587 -0.134 -0.644 0.224 RESID 112 (C): 2.285 -0.295 -1.901 2.244 4.950 -0.827 RESID 113 (F): 0.940 -0.140 -1.246 1.805 0.007 -0.628 RESID 114 (T): 0.895 -0.226 -0.825 -1.398 0.525 -0.892 RESID 115 (C): 0.571 -0.518 0.812 0.015 3.019 -0.529 RESID 116 (S): 4.680 -0.496 -0.449 1.314 0.732 0.062 RESID 117 (T): 3.838 0.009 -0.716 0.683 0.071 1.033 RESID 118 (C): 3.678 -0.549 2.193 1.691 0.977 0.410 RESID 119 (R): -4.251 0.012 0.494 0.943 -1.823 -0.484 RESID 120 (N): 2.119 0.158 0.672 0.432 -0.112 0.128 RESID 121 (R): -4.313 -0.203 -0.315 1.163 0.179 -0.003 RESID 122 (L): -1.269 0.354 -1.148 -1.478 -0.737 0.067 RESID 123 (V): 0.320 -0.032 -0.675 0.096 -3.990 0.207 RESID 124 (P): ----- -0.305 0.154 0.279 0.637 ----- RESID 125 (G): 0.330 ----- 0.504 0.267 ----- 0.222 RESID 126 (D): 0.311 -0.257 1.757 1.606 -1.488 0.164 RESID 127 (R): 3.774 0.121 0.330 0.450 -1.035 0.385 RESID 128 (F): 1.491 0.082 -1.814 -0.096 1.569 0.068 RESID 129 (H): -1.489 -0.137 -0.177 0.063 2.789 -0.081 RESID 130 (Y): -2.560 0.024 -0.565 -1.419 1.881 0.009 RESID 131 (I): -0.423 0.011 0.135 -0.654 1.159 -0.028 RESID 132 (N): 0.461 -0.037 0.499 0.500 -0.962 0.092 RESID 133 (G): 0.223 ----- 0.902 0.479 ----- -0.699 RESID 134 (S): 3.634 0.262 -1.805 0.636 -0.485 0.833 RESID 135 (L): -0.898 0.255 2.519 -1.074 2.165 -0.126 RESID 136 (F): -3.321 0.948 0.336 0.189 1.982 -0.160 RESID 137 (C): 3.075 -0.320 -0.849 1.547 -1.586 0.382 RESID 138 (E): -1.700 -0.165 0.840 0.934 0.584 -0.571 RESID 139 (H): -1.565 -0.038 -0.690 -0.257 -1.345 0.501 RESID 140 (D): 1.253 0.613 -2.532 -0.389 0.517 0.168 RESID 141 (R): 0.628 -0.312 -0.425 -1.447 0.177 -0.790 RESID 142 (P): ----- -0.049 0.294 -0.367 -0.816 ----- RESID 143 (T): -1.901 -0.306 -1.720 -0.693 0.068 -0.402 RESID 144 (A): 0.881 0.003 -0.147 -0.724 0.144 0.329 RESID 145 (L): -0.250 -0.131 2.619 0.420 -0.632 0.296 RESID 146 (I): -2.976 -0.029 2.267 1.279 -2.242 -0.182 RESID 405 (A): 6.422 -0.052 ----- -1.206 -1.678 1.219 RESID 406 (P): ----- 0.059 -2.042 -1.491 1.204 ----- RESID 407 (F): 0.198 0.331 1.546 -0.685 0.368 0.459 RESID 408 (P): ----- 0.214 0.351 0.155 1.224 ----- RESID 409 (E): -3.816 0.100 -0.697 -0.337 0.090 -0.146 RESID 410 (A): 2.865 -0.340 1.364 -0.162 -0.994 0.152 RESID 411 (A): -0.065 -0.613 0.917 2.674 -0.767 0.289 RESID 412 (L): -2.580 0.035 -0.678 0.088 1.330 -0.108 RESID 413 (P): ----- -0.027 0.501 0.247 -0.120 ----- RESID 414 (T): -2.200 0.085 -0.511 -1.284 0.457 -0.052 RESID 415 (S): -2.038 0.427 -1.161 -1.269 0.711 -0.148 RESID 416 (H): -2.157 0.034 -1.477 -0.032 0.250 0.711 RESID 417 (P): ----- -0.120 -0.632 0.129 -0.162 ----- RESID 902 (G): -2.284 ----- ----- -0.925 ----- -0.154 RESID 903 (S): -3.261 0.040 ----- -0.729 0.164 0.499 RESID 904 (G): 0.644 ----- -0.226 0.780 ----- 0.256 RESID 905 (G): -5.609 ----- -0.466 0.777 ----- -0.022 RESID 906 (S): 0.093 0.440 0.487 -1.573 1.826 0.717 RESID 907 (G): 0.853 ----- 0.461 1.365 ----- 0.824 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 81 Average Difference: -0.215 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 94 Average Difference: -0.010 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 83 Average Difference: -0.029 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 88 Average Difference: -0.154 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 78 Average Difference: -0.321 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 81 Average Difference: -0.094 +/- 0.451 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 121.039 3.376 RESID 78 (I): HA 4.042 4.042 4.767 -0.725 RESID 78 (I): C 175.260 175.260 176.386 -1.126 RESID 78 (I): CA 60.727 60.727 61.671 -0.944 RESID 78 (I): CB 38.922 38.922 36.769 2.153 RESID 78 (I): H 8.025 8.025 8.000 0.025 RESID 79 (R): N 125.999 125.999 122.672 3.327 RESID 79 (R): HA 4.215 4.215 4.555 -0.340 RESID 79 (R): C 175.494 175.494 174.882 0.612 RESID 79 (R): CA 55.856 55.856 55.580 0.276 RESID 79 (R): CB 30.774 30.774 32.082 -1.308 RESID 79 (R): H 8.249 8.249 7.949 0.300 RESID 80 (L): N 124.427 124.427 116.093 8.334 RESID 80 (L): HA 4.292 4.292 4.743 -0.451 RESID 80 (L): C 176.785 176.785 175.119 1.666 RESID 80 (L): CA 54.820 54.820 53.020 1.800 RESID 80 (L): CB 42.520 42.520 44.444 -1.925 RESID 80 (L): H 8.190 8.190 7.158 1.032 RESID 81 (F): N 120.462 120.462 120.188 0.274 RESID 81 (F): HA 4.624 4.624 4.581 0.043 RESID 81 (F): C 176.212 176.212 176.222 -0.010 RESID 81 (F): CA 57.570 57.570 58.022 -0.452 RESID 81 (F): CB 39.802 39.802 38.487 1.315 RESID 81 (F): H 8.244 8.244 8.285 -0.041 RESID 82 (G): N 110.003 110.003 112.904 -2.901 RESID 82 (G): C 173.730 173.730 173.461 0.269 RESID 82 (G): CA 45.415 45.415 45.060 0.354 RESID 82 (G): H 8.351 8.351 8.567 -0.216 RESID 83 (N): N 118.840 118.840 117.006 1.834 RESID 83 (N): HA 4.794 4.794 4.459 0.335 RESID 83 (N): C 175.312 175.312 173.990 1.322 RESID 83 (N): CA 52.996 52.996 53.733 -0.737 RESID 83 (N): CB 39.137 39.137 37.845 1.292 RESID 83 (N): H 8.325 8.325 8.199 0.126 RESID 84 (S): N 116.555 116.555 114.561 1.994 RESID 84 (S): CA 58.823 58.823 58.985 -0.162 RESID 84 (S): CB 63.887 63.887 65.495 -1.608 RESID 84 (S): H 8.463 8.463 8.551 -0.088 RESID 85 (G): N 109.826 109.826 109.160 0.666 RESID 85 (G): C 172.709 172.709 171.387 1.322 RESID 85 (G): CA 45.153 45.153 45.578 -0.425 RESID 85 (G): H 8.341 8.341 7.680 0.661 RESID 86 (A): N 122.100 122.100 123.511 -1.411 RESID 86 (A): HA 4.447 4.447 5.072 -0.625 RESID 86 (A): C 175.383 175.383 175.250 0.133 RESID 86 (A): CA 50.523 50.523 49.866 0.657 RESID 86 (A): CB 20.712 20.712 22.043 -1.331 RESID 86 (A): H 7.703 7.703 7.308 0.395 RESID 87 (C): N 121.922 121.922 118.362 3.560 RESID 87 (C): HA 4.197 4.197 4.274 -0.077 RESID 87 (C): C 178.454 178.454 176.939 1.515 RESID 87 (C): CA 58.515 58.515 58.602 -0.087 RESID 87 (C): CB 31.600 31.600 27.980 3.620 RESID 87 (C): H 7.968 7.968 8.163 -0.195 RESID 88 (S): N 126.804 126.804 122.085 4.719 RESID 88 (S): HA 4.174 4.174 4.438 -0.264 RESID 88 (S): C 173.647 173.647 175.257 -1.610 RESID 88 (S): CA 62.158 62.158 60.889 1.269 RESID 88 (S): CB 63.401 63.401 62.981 0.420 RESID 88 (S): H 9.202 9.202 8.583 0.619 RESID 89 (A): N 123.763 123.763 123.290 0.473 RESID 89 (A): HA 4.836 4.836 4.672 0.164 RESID 89 (A): C 178.007 178.007 179.026 -1.019 RESID 89 (A): CA 53.933 53.933 53.709 0.224 RESID 89 (A): CB 21.245 21.245 19.194 2.051 RESID 89 (A): H 8.964 8.964 7.897 1.067 RESID 90 (C): N 115.099 115.099 117.465 -2.366 RESID 90 (C): HA 5.032 5.032 4.360 0.672 RESID 90 (C): C 177.164 177.164 176.028 1.136 RESID 90 (C): CA 58.754 58.754 61.370 -2.616 RESID 90 (C): CB 31.688 31.688 27.012 4.676 RESID 90 (C): H 8.078 8.078 7.989 0.089 RESID 91 (G): N 112.869 112.869 106.254 6.615 RESID 91 (G): C 173.725 173.725 173.896 -0.171 RESID 91 (G): CA 46.303 46.303 45.110 1.193 RESID 91 (G): H 7.996 7.996 8.253 -0.257 RESID 92 (Q): N 119.848 119.848 118.913 0.935 RESID 92 (Q): HA 4.575 4.575 4.347 0.228 RESID 92 (Q): C 176.015 176.015 176.222 -0.207 RESID 92 (Q): CA 54.954 54.954 55.679 -0.725 RESID 92 (Q): CB 30.026 30.026 29.818 0.208 RESID 92 (Q): H 8.341 8.341 8.143 0.198 RESID 93 (S): N 116.734 116.734 117.428 -0.694 RESID 93 (S): C 173.776 173.776 174.967 -1.191 RESID 93 (S): CA 59.491 59.491 58.939 0.552 RESID 93 (S): CB 63.707 63.707 63.605 0.102 RESID 93 (S): H 8.656 8.656 8.556 0.100 RESID 94 (I): N 126.045 126.045 126.459 -0.414 RESID 94 (I): HA 4.342 4.342 4.501 -0.159 RESID 94 (I): CA 58.525 58.525 59.310 -0.785 RESID 94 (I): CB 39.907 39.907 37.949 1.958 RESID 94 (I): H 8.281 8.281 8.019 0.262 RESID 95 (P): HA 4.473 4.473 4.562 -0.089 RESID 95 (P): C 176.605 176.605 177.708 -1.103 RESID 95 (P): CA 62.852 62.852 62.038 0.813 RESID 95 (P): CB 32.791 32.791 32.014 0.777 RESID 96 (A): N 122.591 122.591 122.890 -0.299 RESID 96 (A): HA 4.000 4.000 4.181 -0.181 RESID 96 (A): C 177.763 177.763 177.369 0.394 RESID 96 (A): CA 54.605 54.605 53.940 0.665 RESID 96 (A): CB 19.106 19.106 18.229 0.877 RESID 96 (A): H 8.400 8.400 8.573 -0.173 RESID 97 (S): N 107.288 107.288 111.882 -4.594 RESID 97 (S): HA 4.270 4.270 4.468 -0.198 RESID 97 (S): C 174.625 174.625 174.300 0.325 RESID 97 (S): CA 58.532 58.532 57.951 0.581 RESID 97 (S): CB 63.538 63.538 63.498 0.040 RESID 97 (S): H 7.796 7.796 7.941 -0.145 RESID 98 (E): N 124.231 124.231 123.806 0.425 RESID 98 (E): HA 4.257 4.257 4.455 -0.198 RESID 98 (E): C 175.476 175.476 174.601 0.875 RESID 98 (E): CA 56.521 56.521 55.769 0.752 RESID 98 (E): CB 31.081 31.081 30.741 0.340 RESID 98 (E): H 7.649 7.649 7.458 0.191 RESID 99 (L): N 122.696 122.696 127.890 -5.194 RESID 99 (L): HA 4.505 4.505 4.414 0.091 RESID 99 (L): C 176.253 176.253 176.292 -0.039 RESID 99 (L): CA 54.635 54.635 54.553 0.082 RESID 99 (L): CB 42.967 42.967 42.063 0.904 RESID 99 (L): H 8.250 8.250 8.571 -0.321 RESID 100 (V): N 112.933 112.933 120.582 -7.649 RESID 100 (V): HA 4.903 4.903 4.445 0.458 RESID 100 (V): C 175.544 175.544 174.754 0.790 RESID 100 (V): CA 58.747 58.747 59.921 -1.174 RESID 100 (V): CB 35.898 35.898 34.026 1.871 RESID 100 (V): H 8.934 8.934 8.892 0.042 RESID 101 (M): N 116.964 116.964 125.019 -8.055 RESID 101 (M): HA 4.676 4.676 4.380 0.296 RESID 101 (M): C 175.197 175.197 174.843 0.354 RESID 101 (M): CA 52.397 52.397 55.163 -2.765 RESID 101 (M): CB 34.490 34.490 32.695 1.795 RESID 101 (M): H 8.299 8.299 8.189 0.110 RESID 102 (R): N 122.278 122.278 125.170 -2.892 RESID 102 (R): HA 5.154 5.154 4.755 0.399 RESID 102 (R): C 175.008 175.008 175.099 -0.091 RESID 102 (R): CA 54.850 54.850 54.383 0.467 RESID 102 (R): CB 32.335 32.335 30.949 1.386 RESID 102 (R): H 8.112 8.112 7.793 0.319 RESID 103 (A): N 123.373 123.373 128.238 -4.865 RESID 103 (A): HA 4.599 4.599 4.198 0.401 RESID 103 (A): C 176.137 176.137 177.496 -1.359 RESID 103 (A): CA 52.049 52.049 54.220 -2.171 RESID 103 (A): CB 21.835 21.835 19.469 2.366 RESID 103 (A): H 8.129 8.129 8.652 -0.523 RESID 104 (Q): N 120.352 120.352 115.205 5.147 RESID 104 (Q): HA 3.802 3.802 4.319 -0.517 RESID 104 (Q): C 175.032 175.032 177.484 -2.452 RESID 104 (Q): CA 56.385 56.385 56.510 -0.125 RESID 104 (Q): CB 25.801 25.801 28.916 -3.115 RESID 104 (Q): H 9.312 9.312 7.537 1.775 RESID 105 (G): N 105.580 105.580 109.879 -4.299 RESID 105 (G): C 173.414 173.414 174.619 -1.205 RESID 105 (G): CA 45.475 45.475 44.959 0.516 RESID 105 (G): H 8.493 8.493 8.588 -0.095 RESID 106 (N): N 120.347 120.347 118.741 1.606 RESID 106 (N): HA 4.820 4.820 4.771 0.049 RESID 106 (N): C 174.060 174.060 173.364 0.696 RESID 106 (N): CA 51.777 51.777 52.710 -0.933 RESID 106 (N): CB 41.604 41.604 40.045 1.559 RESID 106 (N): H 8.085 8.085 7.653 0.432 RESID 107 (V): N 118.992 118.992 121.700 -2.708 RESID 107 (V): HA 4.774 4.774 4.136 0.638 RESID 107 (V): C 173.066 173.066 172.994 0.072 RESID 107 (V): CA 60.576 60.576 60.410 0.166 RESID 107 (V): CB 34.475 34.475 34.107 0.368 RESID 107 (V): H 8.207 8.207 8.325 -0.118 RESID 108 (Y): N 121.397 121.397 121.619 -0.222 RESID 108 (Y): HA 5.930 5.930 4.657 1.273 RESID 108 (Y): C 177.709 177.709 174.865 2.844 RESID 108 (Y): CA 56.002 56.002 56.660 -0.658 RESID 108 (Y): CB 42.938 42.938 42.409 0.529 RESID 108 (Y): H 8.681 8.681 8.363 0.318 RESID 109 (H): N 120.399 120.399 116.313 4.086 RESID 109 (H): HA 4.757 4.757 4.797 -0.040 RESID 109 (H): C 178.297 178.297 176.650 1.647 RESID 109 (H): CA 59.269 59.269 54.851 4.418 RESID 109 (H): CB 31.439 31.439 31.592 -0.153 RESID 109 (H): H 8.681 8.681 8.735 -0.054 RESID 110 (L): N 124.629 124.629 119.520 5.109 RESID 110 (L): HA 3.882 3.882 4.326 -0.444 RESID 110 (L): C 180.956 180.956 178.383 2.573 RESID 110 (L): CA 60.072 60.072 57.383 2.689 RESID 110 (L): CB 40.482 40.482 41.748 -1.266 RESID 110 (L): H 8.924 8.924 8.783 0.141 RESID 111 (K): N 112.542 112.542 119.116 -6.574 RESID 111 (K): HA 3.996 3.996 4.187 -0.191 RESID 111 (K): C 176.711 176.711 178.175 -1.464 RESID 111 (K): CA 57.937 57.937 58.661 -0.724 RESID 111 (K): CB 31.709 31.709 31.622 0.087 RESID 111 (K): H 8.586 8.586 8.199 0.387 RESID 112 (C): N 117.897 117.897 116.510 1.387 RESID 112 (C): HA 4.392 4.392 4.557 -0.165 RESID 112 (C): C 173.923 173.923 175.703 -1.780 RESID 112 (C): CA 60.255 60.255 58.826 1.429 RESID 112 (C): CB 31.434 31.434 26.238 5.196 RESID 112 (C): H 7.439 7.439 8.348 -0.909 RESID 113 (F): N 126.150 126.150 125.632 0.518 RESID 113 (F): HA 4.081 4.081 4.209 -0.128 RESID 113 (F): C 172.777 172.777 173.868 -1.091 RESID 113 (F): CA 57.131 57.131 57.029 0.102 RESID 113 (F): CB 36.809 36.809 37.516 -0.707 RESID 113 (F): H 7.467 7.467 7.842 -0.375 RESID 114 (T): N 112.302 112.302 116.278 -3.976 RESID 114 (T): HA 4.577 4.577 4.818 -0.241 RESID 114 (T): C 172.592 172.592 173.277 -0.685 RESID 114 (T): CA 57.922 57.922 59.746 -1.824 RESID 114 (T): CB 72.187 72.187 71.515 0.672 RESID 114 (T): H 6.895 6.895 7.746 -0.851 RESID 115 (C): N 121.388 121.388 121.434 -0.046 RESID 115 (C): HA 3.790 3.790 4.786 -0.996 RESID 115 (C): C 177.309 177.309 176.217 1.092 RESID 115 (C): CA 59.284 59.284 58.373 0.910 RESID 115 (C): CB 31.621 31.621 28.542 3.079 RESID 115 (C): H 7.981 7.981 8.468 -0.487 RESID 116 (S): N 127.333 127.333 124.324 3.009 RESID 116 (S): HA 4.066 4.066 4.540 -0.474 RESID 116 (S): C 174.522 174.522 175.525 -1.003 RESID 116 (S): CA 61.507 61.507 60.135 1.372 RESID 116 (S): CB 63.619 63.619 62.667 0.952 RESID 116 (S): H 9.064 9.064 8.643 0.421 RESID 117 (T): N 121.020 121.020 116.838 4.182 RESID 117 (T): HA 4.384 4.384 4.442 -0.058 RESID 117 (T): C 174.713 174.713 175.586 -0.873 RESID 117 (T): CA 65.378 65.378 64.485 0.893 RESID 117 (T): CB 69.656 69.656 69.831 -0.175 RESID 117 (T): H 8.939 8.939 8.204 0.735 RESID 118 (C): N 120.215 120.215 115.224 4.991 RESID 118 (C): HA 4.348 4.348 4.901 -0.553 RESID 118 (C): C 176.041 176.041 174.438 1.603 RESID 118 (C): CA 59.487 59.487 57.302 2.185 RESID 118 (C): CB 29.824 29.824 29.355 0.469 RESID 118 (C): H 8.180 8.180 7.853 0.327 RESID 119 (R): N 114.664 114.664 119.952 -5.288 RESID 119 (R): HA 4.111 4.111 4.168 -0.057 RESID 119 (R): C 174.910 174.910 175.127 -0.217 RESID 119 (R): CA 57.573 57.573 56.543 1.030 RESID 119 (R): CB 26.358 26.358 27.666 -1.308 RESID 119 (R): H 7.545 7.545 8.166 -0.621 RESID 120 (N): N 118.962 118.962 118.904 0.058 RESID 120 (N): HA 4.752 4.752 4.476 0.276 RESID 120 (N): C 175.950 175.950 175.511 0.439 RESID 120 (N): CA 53.504 53.504 53.691 -0.187 RESID 120 (N): CB 39.298 39.298 38.783 0.515 RESID 120 (N): H 8.232 8.232 7.834 0.398 RESID 121 (R): N 122.104 122.104 125.381 -3.277 RESID 121 (R): HA 3.985 3.985 4.205 -0.220 RESID 121 (R): C 175.638 175.638 176.038 -0.400 RESID 121 (R): CA 57.184 57.184 56.059 1.125 RESID 121 (R): CB 30.567 30.567 29.596 0.971 RESID 121 (R): H 8.603 8.603 8.512 0.091 RESID 122 (L): N 127.225 127.225 127.450 -0.225 RESID 122 (L): HA 4.529 4.529 4.238 0.291 RESID 122 (L): C 175.345 175.345 175.560 -0.215 RESID 122 (L): CA 53.827 53.827 55.729 -1.902 RESID 122 (L): CB 41.572 41.572 42.425 -0.853 RESID 122 (L): H 8.094 8.094 7.622 0.472 RESID 123 (V): N 121.030 121.030 122.532 -1.502 RESID 123 (V): HA 4.475 4.475 4.434 0.041 RESID 123 (V): C 173.190 173.190 173.833 -0.643 RESID 123 (V): CA 59.031 59.031 59.193 -0.162 RESID 123 (V): CB 31.454 31.454 34.702 -3.248 RESID 123 (V): H 8.416 8.416 8.278 0.138 RESID 124 (P): HA 3.640 3.640 4.195 -0.555 RESID 124 (P): C 177.425 177.425 177.307 0.118 RESID 124 (P): CA 64.032 64.032 62.990 1.042 RESID 124 (P): CB 31.235 31.235 30.047 1.188 RESID 125 (G): N 113.120 113.120 113.930 -0.810 RESID 125 (G): C 174.384 174.384 174.025 0.359 RESID 125 (G): CA 45.103 45.103 44.979 0.124 RESID 125 (G): H 8.574 8.574 8.509 0.065 RESID 126 (D): N 122.488 122.488 120.905 1.583 RESID 126 (D): HA 4.723 4.723 4.936 -0.213 RESID 126 (D): C 176.558 176.558 175.215 1.343 RESID 126 (D): CA 54.324 54.324 52.329 1.995 RESID 126 (D): CB 41.602 41.602 43.801 -2.200 RESID 126 (D): H 8.476 8.476 8.285 0.191 RESID 127 (R): N 122.074 122.074 119.844 2.230 RESID 127 (R): HA 5.047 5.047 5.353 -0.306 RESID 127 (R): C 175.671 175.671 176.363 -0.692 RESID 127 (R): CA 55.559 55.559 57.172 -1.613 RESID 127 (R): CB 30.862 30.862 31.404 -0.541 RESID 127 (R): H 8.697 8.697 8.631 0.066 RESID 128 (F): N 120.179 120.179 123.916 -3.737 RESID 128 (F): HA 5.194 5.194 5.018 0.176 RESID 128 (F): C 171.304 171.304 172.738 -1.434 RESID 128 (F): CA 55.427 55.427 56.379 -0.952 RESID 128 (F): CB 43.513 43.513 42.584 0.929 RESID 128 (F): H 8.869 8.869 9.196 -0.327 RESID 129 (H): N 118.586 118.586 118.710 -0.124 RESID 129 (H): HA 4.681 4.681 4.543 0.138 RESID 129 (H): C 173.764 173.764 172.747 1.017 RESID 129 (H): CA 54.810 54.810 54.429 0.381 RESID 129 (H): CB 34.983 34.983 34.405 0.578 RESID 129 (H): H 9.292 9.292 8.961 0.331 RESID 130 (Y): N 125.995 125.995 126.919 -0.924 RESID 130 (Y): HA 5.719 5.719 5.453 0.266 RESID 130 (Y): C 174.625 174.625 174.178 0.447 RESID 130 (Y): CA 56.182 56.182 55.934 0.248 RESID 130 (Y): CB 40.279 40.279 39.289 0.990 RESID 130 (Y): H 8.865 8.865 8.747 0.118 RESID 131 (I): N 126.610 126.610 127.068 -0.458 RESID 131 (I): HA 4.323 4.323 4.481 -0.158 RESID 131 (I): C 175.516 175.516 175.508 0.008 RESID 131 (I): CA 59.727 59.727 59.411 0.316 RESID 131 (I): CB 41.170 41.170 38.384 2.786 RESID 131 (I): H 8.889 8.889 8.185 0.704 RESID 132 (N): N 126.614 126.614 127.060 -0.446 RESID 132 (N): HA 4.361 4.361 4.344 0.017 RESID 132 (N): C 175.421 175.421 175.116 0.305 RESID 132 (N): CA 53.933 53.933 53.463 0.470 RESID 132 (N): CB 37.340 37.340 37.942 -0.602 RESID 132 (N): H 9.375 9.375 9.143 0.232 RESID 133 (G): N 102.667 102.667 102.592 0.075 RESID 133 (G): C 173.969 173.969 173.193 0.776 RESID 133 (G): CA 45.395 45.395 44.949 0.446 RESID 133 (G): H 7.417 7.417 7.911 -0.494 RESID 134 (S): N 117.123 117.123 114.619 2.504 RESID 134 (S): HA 4.743 4.743 4.527 0.216 RESID 134 (S): C 170.825 170.825 172.933 -2.108 RESID 134 (S): CA 57.754 57.754 57.266 0.488 RESID 134 (S): CB 66.060 66.060 66.129 -0.069 RESID 134 (S): H 7.639 7.639 6.745 0.894 RESID 135 (L): N 122.242 122.242 124.418 -2.176 RESID 135 (L): HA 5.214 5.214 4.972 0.242 RESID 135 (L): C 177.735 177.735 175.293 2.442 RESID 135 (L): CA 53.429 53.429 54.337 -0.908 RESID 135 (L): CB 44.685 44.685 41.998 2.687 RESID 135 (L): H 8.236 8.236 8.641 -0.405 RESID 136 (F): N 118.689 118.689 120.840 -2.151 RESID 136 (F): HA 5.990 5.990 4.996 0.994 RESID 136 (F): C 175.971 175.971 175.552 0.419 RESID 136 (F): CA 56.904 56.904 56.503 0.401 RESID 136 (F): CB 44.329 44.329 43.507 0.822 RESID 136 (F): H 9.221 9.221 9.102 0.119 RESID 137 (C): N 121.328 121.328 118.348 2.980 RESID 137 (C): HA 4.966 4.966 4.990 -0.024 RESID 137 (C): C 175.030 175.030 175.451 -0.421 RESID 137 (C): CA 57.553 57.553 56.439 1.114 RESID 137 (C): CB 30.225 30.225 31.051 -0.826 RESID 137 (C): H 9.716 9.716 8.874 0.842 RESID 138 (E): N 118.055 118.055 119.357 -1.302 RESID 138 (E): HA 4.143 4.143 4.160 -0.017 RESID 138 (E): C 178.535 178.535 177.988 0.547 RESID 138 (E): CA 59.569 59.569 58.901 0.668 RESID 138 (E): CB 29.895 29.895 29.750 0.145 RESID 138 (E): H 8.476 8.476 9.021 -0.545 RESID 139 (H): N 117.190 117.190 116.815 0.375 RESID 139 (H): HA 4.430 4.430 4.579 -0.149 RESID 139 (H): C 175.584 175.584 175.262 0.322 RESID 139 (H): CA 58.130 58.130 57.836 0.294 RESID 139 (H): CB 28.946 28.946 30.061 -1.115 RESID 139 (H): H 8.365 8.365 8.142 0.223 RESID 140 (D): N 118.373 118.373 117.785 0.588 RESID 140 (D): HA 4.956 4.956 4.809 0.147 RESID 140 (D): C 174.258 174.258 174.347 -0.089 RESID 140 (D): CA 54.319 54.319 53.690 0.629 RESID 140 (D): CB 42.317 42.317 41.866 0.451 RESID 140 (D): H 8.082 8.082 7.732 0.350 RESID 141 (R): N 121.880 121.880 120.455 1.425 RESID 141 (R): HA 3.616 3.616 3.878 -0.262 RESID 141 (R): C 173.939 173.939 174.251 -0.312 RESID 141 (R): CA 54.722 54.722 55.151 -0.429 RESID 141 (R): CB 29.423 29.423 28.853 0.570 RESID 141 (R): H 7.120 7.120 7.123 -0.003 RESID 142 (P): HA 4.250 4.250 4.268 -0.018 RESID 142 (P): C 176.688 176.688 176.068 0.620 RESID 142 (P): CA 62.699 62.699 62.697 0.002 RESID 142 (P): CB 31.249 31.249 31.688 -0.439 RESID 143 (T): N 115.472 115.472 117.757 -2.285 RESID 143 (T): HA 3.924 3.924 4.168 -0.244 RESID 143 (T): C 174.890 174.890 176.100 -1.210 RESID 143 (T): CA 63.099 63.099 64.181 -1.082 RESID 143 (T): CB 69.197 69.197 68.984 0.213 RESID 143 (T): H 8.015 8.015 8.340 -0.325 RESID 144 (A): N 124.502 124.502 122.838 1.664 RESID 144 (A): HA 4.200 4.200 4.545 -0.345 RESID 144 (A): C 177.656 177.656 177.240 0.416 RESID 144 (A): CA 52.807 52.807 52.477 0.330 RESID 144 (A): CB 19.005 19.005 18.488 0.517 RESID 144 (A): H 8.130 8.130 7.939 0.191 RESID 145 (L): N 119.506 119.506 118.945 0.561 RESID 145 (L): HA 4.276 4.276 4.538 -0.262 RESID 145 (L): C 177.574 177.574 175.292 2.282 RESID 145 (L): CA 55.067 55.067 55.386 -0.319 RESID 145 (L): CB 42.231 42.231 42.856 -0.625 RESID 145 (L): H 7.897 7.897 7.794 0.103 RESID 146 (I): N 120.683 120.683 119.099 1.584 RESID 146 (I): HA 4.055 4.055 4.057 -0.002 RESID 146 (I): C 176.259 176.259 174.921 1.338 RESID 146 (I): CA 61.486 61.486 61.465 0.021 RESID 146 (I): CB 38.629 38.629 39.692 -1.063 RESID 146 (I): H 7.842 7.842 8.040 -0.198 RESID 405 (A): N 133.214 133.214 129.204 4.010 RESID 405 (A): HA 4.471 4.471 3.624 0.847 RESID 405 (A): CA 50.818 50.818 50.797 0.021 RESID 405 (A): CB 17.047 17.047 18.537 -1.490 RESID 405 (A): H 9.651 9.651 8.602 1.049 RESID 406 (P): HA 4.587 4.587 4.364 0.223 RESID 406 (P): C 174.175 174.175 176.029 -1.854 RESID 406 (P): CA 61.942 61.942 62.946 -1.004 RESID 406 (P): CB 32.989 32.989 32.246 0.743 RESID 407 (F): N 113.077 113.077 119.039 -5.962 RESID 407 (F): HA 4.504 4.504 4.538 -0.034 RESID 407 (F): C 174.954 174.954 174.646 0.308 RESID 407 (F): CA 57.263 57.263 55.928 1.335 RESID 407 (F): CB 38.318 38.318 39.370 -1.052 RESID 407 (F): H 7.899 7.899 8.571 -0.672 RESID 408 (P): HA 4.753 4.753 4.559 0.194 RESID 408 (P): C 175.865 175.865 175.707 0.158 RESID 408 (P): CA 62.926 62.926 62.583 0.343 RESID 408 (P): CB 33.457 33.457 31.549 1.908 RESID 409 (E): N 119.349 119.349 124.936 -5.587 RESID 409 (E): HA 4.723 4.723 4.578 0.145 RESID 409 (E): C 174.291 174.291 175.532 -1.241 RESID 409 (E): CA 54.180 54.180 54.664 -0.484 RESID 409 (E): CB 34.429 34.429 33.986 0.443 RESID 409 (E): H 8.813 8.813 8.534 0.279 RESID 410 (A): N 124.017 124.017 124.132 -0.115 RESID 410 (A): HA 4.331 4.331 4.627 -0.296 RESID 410 (A): C 178.181 178.181 177.049 1.132 RESID 410 (A): CA 52.241 52.241 52.935 -0.694 RESID 410 (A): CB 19.102 19.102 18.501 0.601 RESID 410 (A): H 8.562 8.562 8.668 -0.106 RESID 411 (A): N 124.837 124.837 128.388 -3.551 RESID 411 (A): HA 3.929 3.929 4.228 -0.299 RESID 411 (A): C 178.042 178.042 176.424 1.618 RESID 411 (A): CA 54.247 54.247 53.173 1.074 RESID 411 (A): CB 18.730 18.730 19.288 -0.558 RESID 411 (A): H 8.475 8.475 8.790 -0.315 RESID 412 (L): N 119.893 119.893 116.720 3.173 RESID 412 (L): HA 4.708 4.708 4.895 -0.187 RESID 412 (L): C 174.281 174.281 174.021 0.260 RESID 412 (L): CA 52.130 52.130 51.003 1.127 RESID 412 (L): CB 42.645 42.645 44.241 -1.596 RESID 412 (L): H 8.075 8.075 7.599 0.476 RESID 413 (P): HA 4.453 4.453 4.707 -0.254 RESID 413 (P): C 177.094 177.094 176.687 0.407 RESID 413 (P): CA 63.001 63.001 62.230 0.771 RESID 413 (P): CB 32.179 32.179 32.380 -0.201 RESID 414 (T): N 114.256 114.256 117.794 -3.538 RESID 414 (T): HA 4.294 4.294 4.451 -0.157 RESID 414 (T): C 174.480 174.480 174.621 -0.141 RESID 414 (T): CA 61.757 61.757 60.858 0.899 RESID 414 (T): CB 69.712 69.712 70.038 -0.326 RESID 414 (T): H 8.177 8.177 8.549 -0.372 RESID 415 (S): N 117.918 117.918 115.543 2.375 RESID 415 (S): HA 4.424 4.424 4.656 -0.232 RESID 415 (S): C 173.689 173.689 173.545 0.144 RESID 415 (S): CA 58.072 58.072 58.258 -0.186 RESID 415 (S): CB 63.852 63.852 63.884 -0.032 RESID 415 (S): H 8.193 8.193 8.444 -0.251 RESID 416 (H): N 121.537 121.537 120.357 1.180 RESID 416 (H): HA 4.942 4.942 4.871 0.071 RESID 416 (H): C 172.547 172.547 174.002 -1.455 RESID 416 (H): CA 53.702 53.702 54.401 -0.699 RESID 416 (H): CB 29.462 29.462 30.942 -1.480 RESID 416 (H): H 8.373 8.373 8.631 -0.258 RESID 417 (P): HA 4.421 4.421 4.610 -0.189 RESID 417 (P): C 176.060 176.060 176.567 -0.507 RESID 417 (P): CA 63.448 63.448 62.358 1.090 RESID 417 (P): CB 32.159 32.159 32.675 -0.516 RESID 902 (G): N 108.524 108.524 107.397 1.127 RESID 902 (G): CA 45.359 45.359 45.118 0.241 RESID 902 (G): H 8.196 8.196 7.986 0.210 RESID 903 (S): N 115.821 115.821 117.985 -2.164 RESID 903 (S): HA 4.403 4.403 4.489 -0.086 RESID 903 (S): CA 58.602 58.602 59.249 -0.647 RESID 903 (S): CB 63.762 63.762 62.143 1.619 RESID 903 (S): H 8.354 8.354 8.671 -0.317 RESID 904 (G): N 110.847 110.847 115.784 -4.937 RESID 904 (G): C 174.889 174.889 174.119 0.770 RESID 904 (G): CA 45.594 45.594 45.500 0.094 RESID 904 (G): H 8.558 8.558 8.354 0.204 RESID 905 (G): N 108.922 108.922 107.978 0.944 RESID 905 (G): C 174.452 174.452 172.772 1.680 RESID 905 (G): CA 45.549 45.549 44.709 0.840 RESID 905 (G): H 8.307 8.307 7.616 0.691 RESID 906 (S): N 115.224 115.224 117.665 -2.441 RESID 906 (S): HA 4.552 4.552 4.502 0.050 RESID 906 (S): C 175.108 175.108 173.865 1.243 RESID 906 (S): CA 58.647 58.647 58.652 -0.005 RESID 906 (S): CB 64.091 64.091 62.520 1.571 RESID 906 (S): H 8.362 8.362 8.642 -0.280 RESID 907 (G): N 110.875 110.875 112.190 -1.315 RESID 907 (G): C 173.335 173.335 174.047 -0.712 RESID 907 (G): CA 45.010 45.010 44.377 0.633 RESID 907 (G): H 8.437 8.437 7.805 0.632 N HA C CA CB H RESID 79 (R): 3.327 -0.340 0.612 0.276 -1.308 0.300 RESID 80 (L): 8.334 -0.451 1.666 1.800 -1.925 1.032 RESID 81 (F): 0.274 0.043 -0.010 -0.452 1.315 -0.041 RESID 82 (G): -2.901 ----- 0.269 0.354 ----- -0.216 RESID 83 (N): 1.834 0.335 1.322 -0.737 1.292 0.126 RESID 84 (S): 1.994 ----- ----- -0.162 -1.608 -0.088 RESID 85 (G): 0.666 ----- 1.322 -0.425 ----- 0.661 RESID 86 (A): -1.411 -0.625 0.133 0.657 -1.331 0.395 RESID 87 (C): 3.560 -0.077 1.515 -0.087 3.620 -0.195 RESID 88 (S): 4.719 -0.264 -1.610 1.269 0.420 0.619 RESID 89 (A): 0.473 0.164 -1.019 0.224 2.051 1.067 RESID 90 (C): -2.366 0.672 1.136 -2.616 4.676 0.089 RESID 91 (G): 6.615 ----- -0.171 1.193 ----- -0.257 RESID 92 (Q): 0.935 0.228 -0.207 -0.725 0.208 0.198 RESID 93 (S): -0.694 ----- -1.191 0.552 0.102 0.100 RESID 94 (I): -0.414 -0.159 ----- -0.785 1.958 0.262 RESID 95 (P): ----- -0.089 -1.103 0.813 0.777 ----- RESID 96 (A): -0.299 -0.181 0.394 0.665 0.877 -0.173 RESID 97 (S): -4.594 -0.198 0.325 0.581 0.040 -0.145 RESID 98 (E): 0.425 -0.198 0.875 0.752 0.340 0.191 RESID 99 (L): -5.194 0.091 -0.039 0.082 0.904 -0.321 RESID 100 (V): -7.649 0.458 0.790 -1.174 1.871 0.042 RESID 101 (M): -8.055 0.296 0.354 -2.765 1.795 0.110 RESID 102 (R): -2.892 0.399 -0.091 0.467 1.386 0.319 RESID 103 (A): -4.865 0.401 -1.359 -2.171 2.366 -0.523 RESID 104 (Q): 5.147 -0.517 -2.452 -0.125 -3.115 1.775 RESID 105 (G): -4.299 ----- -1.205 0.516 ----- -0.095 RESID 106 (N): 1.606 0.049 0.696 -0.933 1.559 0.432 RESID 107 (V): -2.708 0.638 0.072 0.166 0.368 -0.118 RESID 108 (Y): -0.222 1.273 2.844 -0.658 0.529 0.318 RESID 109 (H): 4.086 -0.040 1.647 4.418 -0.153 -0.054 RESID 110 (L): 5.109 -0.444 2.573 2.689 -1.266 0.141 RESID 111 (K): -6.574 -0.191 -1.464 -0.724 0.087 0.387 RESID 112 (C): 1.387 -0.165 -1.780 1.429 5.196 -0.909 RESID 113 (F): 0.518 -0.128 -1.091 0.102 -0.707 -0.375 RESID 114 (T): -3.976 -0.241 -0.685 -1.824 0.672 -0.851 RESID 115 (C): -0.046 -0.996 1.092 0.910 3.079 -0.487 RESID 116 (S): 3.009 -0.474 -1.003 1.372 0.952 0.421 RESID 117 (T): 4.182 -0.058 -0.873 0.893 -0.175 0.735 RESID 118 (C): 4.991 -0.553 1.603 2.185 0.469 0.327 RESID 119 (R): -5.288 -0.057 -0.217 1.030 -1.308 -0.621 RESID 120 (N): 0.058 0.276 0.439 -0.187 0.515 0.398 RESID 121 (R): -3.277 -0.220 -0.400 1.125 0.971 0.091 RESID 122 (L): -0.225 0.291 -0.215 -1.902 -0.853 0.472 RESID 123 (V): -1.502 0.041 -0.643 -0.162 -3.248 0.138 RESID 124 (P): ----- -0.555 0.118 1.042 1.188 ----- RESID 125 (G): -0.810 ----- 0.359 0.124 ----- 0.065 RESID 126 (D): 1.583 -0.213 1.343 1.995 -2.200 0.191 RESID 127 (R): 2.230 -0.306 -0.692 -1.613 -0.541 0.066 RESID 128 (F): -3.737 0.176 -1.434 -0.952 0.929 -0.327 RESID 129 (H): -0.124 0.138 1.017 0.381 0.578 0.331 RESID 130 (Y): -0.924 0.266 0.447 0.248 0.990 0.118 RESID 131 (I): -0.458 -0.158 0.008 0.316 2.786 0.704 RESID 132 (N): -0.446 0.017 0.305 0.470 -0.602 0.232 RESID 133 (G): 0.075 ----- 0.776 0.446 ----- -0.494 RESID 134 (S): 2.504 0.216 -2.108 0.488 -0.069 0.894 RESID 135 (L): -2.176 0.242 2.442 -0.908 2.687 -0.405 RESID 136 (F): -2.151 0.994 0.419 0.401 0.822 0.119 RESID 137 (C): 2.980 -0.024 -0.421 1.114 -0.826 0.842 RESID 138 (E): -1.302 -0.017 0.547 0.668 0.145 -0.545 RESID 139 (H): 0.375 -0.149 0.322 0.294 -1.115 0.223 RESID 140 (D): 0.588 0.147 -0.089 0.629 0.451 0.350 RESID 141 (R): 1.425 -0.262 -0.312 -0.429 0.570 -0.003 RESID 142 (P): ----- -0.018 0.620 0.002 -0.439 ----- RESID 143 (T): -2.285 -0.244 -1.210 -1.082 0.213 -0.325 RESID 144 (A): 1.664 -0.345 0.416 0.330 0.517 0.191 RESID 145 (L): 0.561 -0.262 2.282 -0.319 -0.625 0.103 RESID 146 (I): 1.584 -0.002 1.338 0.021 -1.063 -0.198 RESID 405 (A): 4.010 0.847 ----- 0.021 -1.490 1.049 RESID 406 (P): ----- 0.223 -1.854 -1.004 0.743 ----- RESID 407 (F): -5.962 -0.034 0.308 1.335 -1.052 -0.672 RESID 408 (P): ----- 0.194 0.158 0.343 1.908 ----- RESID 409 (E): -5.587 0.145 -1.241 -0.484 0.443 0.279 RESID 410 (A): -0.115 -0.296 1.132 -0.694 0.601 -0.106 RESID 411 (A): -3.551 -0.299 1.618 1.074 -0.558 -0.315 RESID 412 (L): 3.173 -0.187 0.260 1.127 -1.596 0.476 RESID 413 (P): ----- -0.254 0.407 0.771 -0.201 ----- RESID 414 (T): -3.538 -0.157 -0.141 0.899 -0.326 -0.372 RESID 415 (S): 2.375 -0.232 0.144 -0.186 -0.032 -0.251 RESID 416 (H): 1.180 0.071 -1.455 -0.699 -1.480 -0.258 RESID 417 (P): ----- -0.189 -0.507 1.090 -0.516 ----- RESID 902 (G): 1.127 ----- ----- 0.241 ----- 0.210 RESID 903 (S): -2.164 -0.086 ----- -0.647 1.619 -0.317 RESID 904 (G): -4.937 ----- 0.770 0.094 ----- 0.204 RESID 905 (G): 0.944 ----- 1.680 0.840 ----- 0.691 RESID 906 (S): -2.441 0.050 1.243 -0.005 1.571 -0.280 RESID 907 (G): -1.315 ----- -0.712 0.633 ----- 0.632 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 81 Average Difference: 0.228 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 94 Average Difference: -0.003 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 83 Average Difference: -0.121 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 88 Average Difference: -0.175 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 78 Average Difference: -0.379 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 81 Average Difference: -0.109 +/- 0.463 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 78 (I): N 124.415 124.415 124.690 -0.275 RESID 78 (I): HA 4.042 4.042 4.287 -0.245 RESID 78 (I): C 175.260 175.260 175.414 -0.154 RESID 78 (I): CA 60.727 60.727 61.634 -0.907 RESID 78 (I): CB 38.922 38.922 38.054 0.868 RESID 78 (I): H 8.025 8.025 8.178 -0.153 RESID 79 (R): N 125.999 125.999 125.753 0.246 RESID 79 (R): HA 4.215 4.215 4.344 -0.129 RESID 79 (R): C 175.494 175.494 174.456 1.038 RESID 79 (R): CA 55.856 55.856 55.490 0.366 RESID 79 (R): CB 30.774 30.774 32.405 -1.631 RESID 79 (R): H 8.249 8.249 8.450 -0.201 RESID 80 (L): N 124.427 124.427 119.761 4.666 RESID 80 (L): HA 4.292 4.292 4.726 -0.434 RESID 80 (L): C 176.785 176.785 175.944 0.841 RESID 80 (L): CA 54.820 54.820 54.305 0.515 RESID 80 (L): CB 42.520 42.520 42.407 0.112 RESID 80 (L): H 8.190 8.190 7.681 0.509 RESID 81 (F): N 120.462 120.462 125.398 -4.936 RESID 81 (F): HA 4.624 4.624 4.590 0.034 RESID 81 (F): C 176.212 176.212 176.119 0.093 RESID 81 (F): CA 57.570 57.570 59.324 -1.754 RESID 81 (F): CB 39.802 39.802 38.105 1.697 RESID 81 (F): H 8.244 8.244 9.350 -1.106 RESID 82 (G): N 110.003 110.003 113.242 -3.239 RESID 82 (G): C 173.730 173.730 174.064 -0.334 RESID 82 (G): CA 45.415 45.415 45.181 0.234 RESID 82 (G): H 8.351 8.351 8.208 0.143 RESID 83 (N): N 118.840 118.840 116.541 2.299 RESID 83 (N): HA 4.794 4.794 4.468 0.326 RESID 83 (N): C 175.312 175.312 175.720 -0.408 RESID 83 (N): CA 52.996 52.996 53.876 -0.880 RESID 83 (N): CB 39.137 39.137 37.646 1.491 RESID 83 (N): H 8.325 8.325 7.900 0.425 RESID 84 (S): N 116.555 116.555 112.760 3.795 RESID 84 (S): CA 58.823 58.823 58.625 0.198 RESID 84 (S): CB 63.887 63.887 64.227 -0.340 RESID 84 (S): H 8.463 8.463 8.260 0.203 RESID 85 (G): N 109.826 109.826 107.626 2.200 RESID 85 (G): C 172.709 172.709 171.973 0.736 RESID 85 (G): CA 45.153 45.153 44.982 0.171 RESID 85 (G): H 8.341 8.341 7.515 0.826 RESID 86 (A): N 122.100 122.100 120.214 1.886 RESID 86 (A): HA 4.447 4.447 4.508 -0.061 RESID 86 (A): C 175.383 175.383 175.393 -0.010 RESID 86 (A): CA 50.523 50.523 51.278 -0.755 RESID 86 (A): CB 20.712 20.712 21.547 -0.834 RESID 86 (A): H 7.703 7.703 7.894 -0.191 RESID 87 (C): N 121.922 121.922 118.645 3.277 RESID 87 (C): HA 4.197 4.197 4.794 -0.597 RESID 87 (C): C 178.454 178.454 176.491 1.963 RESID 87 (C): CA 58.515 58.515 58.168 0.347 RESID 87 (C): CB 31.600 31.600 28.436 3.164 RESID 87 (C): H 7.968 7.968 8.205 -0.237 RESID 88 (S): N 126.804 126.804 121.534 5.270 RESID 88 (S): HA 4.174 4.174 4.504 -0.330 RESID 88 (S): C 173.647 173.647 174.576 -0.929 RESID 88 (S): CA 62.158 62.158 59.638 2.520 RESID 88 (S): CB 63.401 63.401 62.438 0.963 RESID 88 (S): H 9.202 9.202 8.270 0.932 RESID 89 (A): N 123.763 123.763 123.135 0.628 RESID 89 (A): HA 4.836 4.836 4.781 0.055 RESID 89 (A): C 178.007 178.007 178.677 -0.670 RESID 89 (A): CA 53.933 53.933 53.718 0.215 RESID 89 (A): CB 21.245 21.245 19.808 1.437 RESID 89 (A): H 8.964 8.964 7.797 1.167 RESID 90 (C): N 115.099 115.099 117.523 -2.424 RESID 90 (C): HA 5.032 5.032 4.439 0.593 RESID 90 (C): C 177.164 177.164 176.614 0.550 RESID 90 (C): CA 58.754 58.754 61.221 -2.467 RESID 90 (C): CB 31.688 31.688 27.556 4.132 RESID 90 (C): H 8.078 8.078 8.026 0.052 RESID 91 (G): N 112.869 112.869 105.521 7.348 RESID 91 (G): C 173.725 173.725 173.871 -0.146 RESID 91 (G): CA 46.303 46.303 45.309 0.994 RESID 91 (G): H 7.996 7.996 8.316 -0.320 RESID 92 (Q): N 119.848 119.848 121.057 -1.209 RESID 92 (Q): HA 4.575 4.575 4.579 -0.004 RESID 92 (Q): C 176.015 176.015 176.204 -0.189 RESID 92 (Q): CA 54.954 54.954 55.260 -0.306 RESID 92 (Q): CB 30.026 30.026 29.943 0.083 RESID 92 (Q): H 8.341 8.341 8.155 0.186 RESID 93 (S): N 116.734 116.734 119.930 -3.196 RESID 93 (S): C 173.776 173.776 174.935 -1.159 RESID 93 (S): CA 59.491 59.491 59.256 0.235 RESID 93 (S): CB 63.707 63.707 63.756 -0.049 RESID 93 (S): H 8.656 8.656 8.884 -0.228 RESID 94 (I): N 126.045 126.045 124.261 1.784 RESID 94 (I): HA 4.342 4.342 4.585 -0.243 RESID 94 (I): CA 58.525 58.525 58.986 -0.461 RESID 94 (I): CB 39.907 39.907 38.885 1.022 RESID 94 (I): H 8.281 8.281 8.278 0.003 RESID 95 (P): HA 4.473 4.473 4.644 -0.171 RESID 95 (P): C 176.605 176.605 177.668 -1.063 RESID 95 (P): CA 62.852 62.852 61.959 0.893 RESID 95 (P): CB 32.791 32.791 32.428 0.363 RESID 96 (A): N 122.591 122.591 122.057 0.534 RESID 96 (A): HA 4.000 4.000 4.237 -0.237 RESID 96 (A): C 177.763 177.763 177.444 0.319 RESID 96 (A): CA 54.605 54.605 53.472 1.133 RESID 96 (A): CB 19.106 19.106 18.150 0.956 RESID 96 (A): H 8.400 8.400 8.545 -0.145 RESID 97 (S): N 107.288 107.288 112.996 -5.708 RESID 97 (S): HA 4.270 4.270 4.401 -0.131 RESID 97 (S): C 174.625 174.625 175.222 -0.597 RESID 97 (S): CA 58.532 58.532 58.423 0.109 RESID 97 (S): CB 63.538 63.538 63.550 -0.012 RESID 97 (S): H 7.796 7.796 7.972 -0.176 RESID 98 (E): N 124.231 124.231 122.764 1.467 RESID 98 (E): HA 4.257 4.257 4.445 -0.188 RESID 98 (E): C 175.476 175.476 174.858 0.618 RESID 98 (E): CA 56.521 56.521 55.682 0.839 RESID 98 (E): CB 31.081 31.081 30.915 0.166 RESID 98 (E): H 7.649 7.649 7.639 0.010 RESID 99 (L): N 122.696 122.696 127.065 -4.369 RESID 99 (L): HA 4.505 4.505 4.391 0.114 RESID 99 (L): C 176.253 176.253 176.203 0.050 RESID 99 (L): CA 54.635 54.635 55.069 -0.434 RESID 99 (L): CB 42.967 42.967 42.486 0.481 RESID 99 (L): H 8.250 8.250 8.627 -0.377 RESID 100 (V): N 112.933 112.933 119.011 -6.078 RESID 100 (V): HA 4.903 4.903 4.549 0.354 RESID 100 (V): C 175.544 175.544 174.253 1.291 RESID 100 (V): CA 58.747 58.747 58.831 -0.084 RESID 100 (V): CB 35.898 35.898 34.706 1.192 RESID 100 (V): H 8.934 8.934 9.124 -0.190 RESID 101 (M): N 116.964 116.964 119.814 -2.850 RESID 101 (M): HA 4.676 4.676 4.581 0.095 RESID 101 (M): C 175.197 175.197 174.268 0.929 RESID 101 (M): CA 52.397 52.397 53.741 -1.344 RESID 101 (M): CB 34.490 34.490 33.192 1.298 RESID 101 (M): H 8.299 8.299 8.223 0.076 RESID 102 (R): N 122.278 122.278 123.535 -1.257 RESID 102 (R): HA 5.154 5.154 4.649 0.505 RESID 102 (R): C 175.008 175.008 174.754 0.254 RESID 102 (R): CA 54.850 54.850 54.655 0.195 RESID 102 (R): CB 32.335 32.335 30.878 1.456 RESID 102 (R): H 8.112 8.112 8.615 -0.503 RESID 103 (A): N 123.373 123.373 128.445 -5.072 RESID 103 (A): HA 4.599 4.599 4.569 0.030 RESID 103 (A): C 176.137 176.137 177.011 -0.874 RESID 103 (A): CA 52.049 52.049 50.626 1.423 RESID 103 (A): CB 21.835 21.835 19.982 1.853 RESID 103 (A): H 8.129 8.129 8.069 0.060 RESID 104 (Q): N 120.352 120.352 118.588 1.764 RESID 104 (Q): HA 3.802 3.802 4.360 -0.558 RESID 104 (Q): C 175.032 175.032 175.835 -0.803 RESID 104 (Q): CA 56.385 56.385 55.666 0.719 RESID 104 (Q): CB 25.801 25.801 27.090 -1.289 RESID 104 (Q): H 9.312 9.312 8.571 0.741 RESID 105 (G): N 105.580 105.580 109.901 -4.321 RESID 105 (G): C 173.414 173.414 173.448 -0.034 RESID 105 (G): CA 45.475 45.475 45.226 0.249 RESID 105 (G): H 8.493 8.493 8.326 0.167 RESID 106 (N): N 120.347 120.347 119.960 0.387 RESID 106 (N): HA 4.820 4.820 5.283 -0.463 RESID 106 (N): C 174.060 174.060 173.787 0.273 RESID 106 (N): CA 51.777 51.777 52.704 -0.927 RESID 106 (N): CB 41.604 41.604 41.297 0.307 RESID 106 (N): H 8.085 8.085 8.360 -0.275 RESID 107 (V): N 118.992 118.992 117.968 1.024 RESID 107 (V): HA 4.774 4.774 4.468 0.306 RESID 107 (V): C 173.066 173.066 173.441 -0.375 RESID 107 (V): CA 60.576 60.576 60.706 -0.130 RESID 107 (V): CB 34.475 34.475 34.302 0.173 RESID 107 (V): H 8.207 8.207 8.166 0.041 RESID 108 (Y): N 121.397 121.397 122.399 -1.002 RESID 108 (Y): HA 5.930 5.930 4.816 1.114 RESID 108 (Y): C 177.709 177.709 175.708 2.001 RESID 108 (Y): CA 56.002 56.002 56.063 -0.062 RESID 108 (Y): CB 42.938 42.938 41.806 1.132 RESID 108 (Y): H 8.681 8.681 9.048 -0.367 RESID 109 (H): N 120.399 120.399 117.534 2.865 RESID 109 (H): HA 4.757 4.757 4.705 0.052 RESID 109 (H): C 178.297 178.297 176.216 2.081 RESID 109 (H): CA 59.269 59.269 55.972 3.297 RESID 109 (H): CB 31.439 31.439 31.255 0.184 RESID 109 (H): H 8.681 8.681 8.281 0.400 RESID 110 (L): N 124.629 124.629 116.770 7.859 RESID 110 (L): HA 3.882 3.882 4.314 -0.432 RESID 110 (L): C 180.956 180.956 177.449 3.507 RESID 110 (L): CA 60.072 60.072 57.617 2.455 RESID 110 (L): CB 40.482 40.482 42.013 -1.531 RESID 110 (L): H 8.924 8.924 8.645 0.279 RESID 111 (K): N 112.542 112.542 117.246 -4.704 RESID 111 (K): HA 3.996 3.996 4.189 -0.193 RESID 111 (K): C 176.711 176.711 177.507 -0.796 RESID 111 (K): CA 57.937 57.937 58.661 -0.724 RESID 111 (K): CB 31.709 31.709 32.191 -0.482 RESID 111 (K): H 8.586 8.586 8.070 0.516 RESID 112 (C): N 117.897 117.897 115.533 2.364 RESID 112 (C): HA 4.392 4.392 4.652 -0.260 RESID 112 (C): C 173.923 173.923 175.622 -1.699 RESID 112 (C): CA 60.255 60.255 58.140 2.115 RESID 112 (C): CB 31.434 31.434 26.291 5.143 RESID 112 (C): H 7.439 7.439 8.326 -0.887 RESID 113 (F): N 126.150 126.150 124.879 1.271 RESID 113 (F): HA 4.081 4.081 4.261 -0.180 RESID 113 (F): C 172.777 172.777 173.868 -1.091 RESID 113 (F): CA 57.131 57.131 56.640 0.491 RESID 113 (F): CB 36.809 36.809 37.096 -0.287 RESID 113 (F): H 7.467 7.467 8.198 -0.731 RESID 114 (T): N 112.302 112.302 113.744 -1.442 RESID 114 (T): HA 4.577 4.577 4.934 -0.357 RESID 114 (T): C 172.592 172.592 173.911 -1.319 RESID 114 (T): CA 57.922 57.922 59.894 -1.972 RESID 114 (T): CB 72.187 72.187 72.203 -0.016 RESID 114 (T): H 6.895 6.895 7.906 -1.011 RESID 115 (C): N 121.388 121.388 121.353 0.035 RESID 115 (C): HA 3.790 3.790 4.104 -0.314 RESID 115 (C): C 177.309 177.309 176.843 0.466 RESID 115 (C): CA 59.284 59.284 60.209 -0.925 RESID 115 (C): CB 31.621 31.621 27.131 4.490 RESID 115 (C): H 7.981 7.981 8.468 -0.487 RESID 116 (S): N 127.333 127.333 120.326 7.007 RESID 116 (S): HA 4.066 4.066 4.447 -0.381 RESID 116 (S): C 174.522 174.522 175.256 -0.734 RESID 116 (S): CA 61.507 61.507 60.794 0.713 RESID 116 (S): CB 63.619 63.619 62.991 0.628 RESID 116 (S): H 9.064 9.064 8.880 0.184 RESID 117 (T): N 121.020 121.020 114.906 6.114 RESID 117 (T): HA 4.384 4.384 4.548 -0.164 RESID 117 (T): C 174.713 174.713 175.077 -0.364 RESID 117 (T): CA 65.378 65.378 63.403 1.975 RESID 117 (T): CB 69.656 69.656 69.503 0.153 RESID 117 (T): H 8.939 8.939 8.011 0.928 RESID 118 (C): N 120.215 120.215 119.490 0.725 RESID 118 (C): HA 4.348 4.348 4.678 -0.330 RESID 118 (C): C 176.041 176.041 174.759 1.282 RESID 118 (C): CA 59.487 59.487 58.221 1.266 RESID 118 (C): CB 29.824 29.824 28.816 1.008 RESID 118 (C): H 8.180 8.180 7.960 0.220 RESID 119 (R): N 114.664 114.664 118.859 -4.195 RESID 119 (R): HA 4.111 4.111 4.161 -0.050 RESID 119 (R): C 174.910 174.910 175.093 -0.183 RESID 119 (R): CA 57.573 57.573 56.767 0.806 RESID 119 (R): CB 26.358 26.358 27.655 -1.297 RESID 119 (R): H 7.545 7.545 8.349 -0.804 RESID 120 (N): N 118.962 118.962 118.995 -0.033 RESID 120 (N): HA 4.752 4.752 4.569 0.183 RESID 120 (N): C 175.950 175.950 175.254 0.696 RESID 120 (N): CA 53.504 53.504 53.386 0.118 RESID 120 (N): CB 39.298 39.298 39.192 0.106 RESID 120 (N): H 8.232 8.232 7.728 0.504 RESID 121 (R): N 122.104 122.104 126.246 -4.142 RESID 121 (R): HA 3.985 3.985 4.436 -0.451 RESID 121 (R): C 175.638 175.638 175.694 -0.056 RESID 121 (R): CA 57.184 57.184 55.971 1.213 RESID 121 (R): CB 30.567 30.567 30.251 0.316 RESID 121 (R): H 8.603 8.603 8.523 0.080 RESID 122 (L): N 127.225 127.225 127.690 -0.465 RESID 122 (L): HA 4.529 4.529 4.355 0.174 RESID 122 (L): C 175.345 175.345 176.297 -0.952 RESID 122 (L): CA 53.827 53.827 55.236 -1.409 RESID 122 (L): CB 41.572 41.572 42.300 -0.728 RESID 122 (L): H 8.094 8.094 8.464 -0.370 RESID 123 (V): N 121.030 121.030 123.287 -2.257 RESID 123 (V): HA 4.475 4.475 4.590 -0.115 RESID 123 (V): C 173.190 173.190 173.829 -0.639 RESID 123 (V): CA 59.031 59.031 58.985 0.046 RESID 123 (V): CB 31.454 31.454 35.084 -3.630 RESID 123 (V): H 8.416 8.416 8.200 0.216 RESID 124 (P): HA 3.640 3.640 4.095 -0.455 RESID 124 (P): C 177.425 177.425 177.107 0.318 RESID 124 (P): CA 64.032 64.032 63.534 0.498 RESID 124 (P): CB 31.235 31.235 30.052 1.183 RESID 125 (G): N 113.120 113.120 114.335 -1.215 RESID 125 (G): C 174.384 174.384 174.055 0.329 RESID 125 (G): CA 45.103 45.103 44.970 0.133 RESID 125 (G): H 8.574 8.574 8.445 0.129 RESID 126 (D): N 122.488 122.488 121.417 1.071 RESID 126 (D): HA 4.723 4.723 4.992 -0.269 RESID 126 (D): C 176.558 176.558 175.052 1.506 RESID 126 (D): CA 54.324 54.324 52.524 1.800 RESID 126 (D): CB 41.602 41.602 42.730 -1.128 RESID 126 (D): H 8.476 8.476 8.266 0.210 RESID 127 (R): N 122.074 122.074 118.728 3.346 RESID 127 (R): HA 5.047 5.047 4.999 0.048 RESID 127 (R): C 175.671 175.671 175.580 0.091 RESID 127 (R): CA 55.559 55.559 57.463 -1.904 RESID 127 (R): CB 30.862 30.862 30.768 0.094 RESID 127 (R): H 8.697 8.697 8.399 0.298 RESID 128 (F): N 120.179 120.179 121.992 -1.813 RESID 128 (F): HA 5.194 5.194 4.824 0.370 RESID 128 (F): C 171.304 171.304 173.151 -1.847 RESID 128 (F): CA 55.427 55.427 57.208 -1.781 RESID 128 (F): CB 43.513 43.513 43.018 0.495 RESID 128 (F): H 8.869 8.869 8.307 0.562 RESID 129 (H): N 118.586 118.586 122.799 -4.213 RESID 129 (H): HA 4.681 4.681 4.352 0.329 RESID 129 (H): C 173.764 173.764 172.667 1.097 RESID 129 (H): CA 54.810 54.810 54.940 -0.130 RESID 129 (H): CB 34.983 34.983 33.768 1.215 RESID 129 (H): H 9.292 9.292 8.662 0.630 RESID 130 (Y): N 125.995 125.995 128.576 -2.581 RESID 130 (Y): HA 5.719 5.719 5.472 0.247 RESID 130 (Y): C 174.625 174.625 174.551 0.074 RESID 130 (Y): CA 56.182 56.182 56.685 -0.503 RESID 130 (Y): CB 40.279 40.279 38.947 1.332 RESID 130 (Y): H 8.865 8.865 8.371 0.494 RESID 131 (I): N 126.610 126.610 125.133 1.477 RESID 131 (I): HA 4.323 4.323 4.458 -0.135 RESID 131 (I): C 175.516 175.516 175.340 0.176 RESID 131 (I): CA 59.727 59.727 59.963 -0.236 RESID 131 (I): CB 41.170 41.170 40.106 1.064 RESID 131 (I): H 8.889 8.889 8.629 0.260 RESID 132 (N): N 126.614 126.614 126.865 -0.251 RESID 132 (N): HA 4.361 4.361 4.352 0.009 RESID 132 (N): C 175.421 175.421 174.924 0.497 RESID 132 (N): CA 53.933 53.933 53.822 0.111 RESID 132 (N): CB 37.340 37.340 37.964 -0.624 RESID 132 (N): H 9.375 9.375 9.163 0.212 RESID 133 (G): N 102.667 102.667 102.560 0.107 RESID 133 (G): C 173.969 173.969 173.267 0.702 RESID 133 (G): CA 45.395 45.395 44.990 0.405 RESID 133 (G): H 7.417 7.417 8.280 -0.863 RESID 134 (S): N 117.123 117.123 113.729 3.394 RESID 134 (S): HA 4.743 4.743 4.505 0.238 RESID 134 (S): C 170.825 170.825 172.503 -1.678 RESID 134 (S): CA 57.754 57.754 57.215 0.539 RESID 134 (S): CB 66.060 66.060 66.648 -0.588 RESID 134 (S): H 7.639 7.639 6.822 0.817 RESID 135 (L): N 122.242 122.242 122.979 -0.737 RESID 135 (L): HA 5.214 5.214 5.294 -0.080 RESID 135 (L): C 177.735 177.735 175.289 2.446 RESID 135 (L): CA 53.429 53.429 53.948 -0.519 RESID 135 (L): CB 44.685 44.685 42.946 1.739 RESID 135 (L): H 8.236 8.236 7.811 0.425 RESID 136 (F): N 118.689 118.689 120.882 -2.193 RESID 136 (F): HA 5.990 5.990 4.962 1.028 RESID 136 (F): C 175.971 175.971 174.384 1.587 RESID 136 (F): CA 56.904 56.904 56.638 0.266 RESID 136 (F): CB 44.329 44.329 43.205 1.124 RESID 136 (F): H 9.221 9.221 8.952 0.269 RESID 137 (C): N 121.328 121.328 117.512 3.816 RESID 137 (C): HA 4.966 4.966 4.976 -0.010 RESID 137 (C): C 175.030 175.030 173.986 1.044 RESID 137 (C): CA 57.553 57.553 56.514 1.040 RESID 137 (C): CB 30.225 30.225 30.452 -0.227 RESID 137 (C): H 9.716 9.716 8.744 0.972 RESID 138 (E): N 118.055 118.055 119.785 -1.730 RESID 138 (E): HA 4.143 4.143 4.121 0.022 RESID 138 (E): C 178.535 178.535 178.225 0.310 RESID 138 (E): CA 59.569 59.569 59.041 0.528 RESID 138 (E): CB 29.895 29.895 30.022 -0.127 RESID 138 (E): H 8.476 8.476 8.678 -0.202 RESID 139 (H): N 117.190 117.190 118.723 -1.533 RESID 139 (H): HA 4.430 4.430 4.485 -0.055 RESID 139 (H): C 175.584 175.584 176.204 -0.620 RESID 139 (H): CA 58.130 58.130 58.380 -0.250 RESID 139 (H): CB 28.946 28.946 30.551 -1.605 RESID 139 (H): H 8.365 8.365 7.669 0.696 RESID 140 (D): N 118.373 118.373 118.701 -0.328 RESID 140 (D): HA 4.956 4.956 4.607 0.349 RESID 140 (D): C 174.258 174.258 175.332 -1.074 RESID 140 (D): CA 54.319 54.319 53.093 1.226 RESID 140 (D): CB 42.317 42.317 40.340 1.977 RESID 140 (D): H 8.082 8.082 7.989 0.093 RESID 141 (R): N 121.880 121.880 120.912 0.968 RESID 141 (R): HA 3.616 3.616 4.038 -0.422 RESID 141 (R): C 173.939 173.939 174.189 -0.250 RESID 141 (R): CA 54.722 54.722 55.638 -0.916 RESID 141 (R): CB 29.423 29.423 30.428 -1.005 RESID 141 (R): H 7.120 7.120 7.471 -0.351 RESID 142 (P): HA 4.250 4.250 4.264 -0.014 RESID 142 (P): C 176.688 176.688 176.847 -0.159 RESID 142 (P): CA 62.699 62.699 62.330 0.369 RESID 142 (P): CB 31.249 31.249 31.939 -0.690 RESID 143 (T): N 115.472 115.472 118.942 -3.470 RESID 143 (T): HA 3.924 3.924 4.265 -0.341 RESID 143 (T): C 174.890 174.890 173.563 1.327 RESID 143 (T): CA 63.099 63.099 62.424 0.675 RESID 143 (T): CB 69.197 69.197 67.133 2.064 RESID 143 (T): H 8.015 8.015 8.452 -0.437 RESID 144 (A): N 124.502 124.502 124.507 -0.005 RESID 144 (A): HA 4.200 4.200 4.355 -0.155 RESID 144 (A): C 177.656 177.656 176.132 1.524 RESID 144 (A): CA 52.807 52.807 52.424 0.383 RESID 144 (A): CB 19.005 19.005 20.110 -1.105 RESID 144 (A): H 8.130 8.130 7.836 0.294 RESID 145 (L): N 119.506 119.506 120.336 -0.830 RESID 145 (L): HA 4.276 4.276 4.410 -0.134 RESID 145 (L): C 177.574 177.574 175.659 1.915 RESID 145 (L): CA 55.067 55.067 54.707 0.360 RESID 145 (L): CB 42.231 42.231 41.112 1.119 RESID 145 (L): H 7.897 7.897 8.057 -0.160 RESID 146 (I): N 120.683 120.683 121.363 -0.680 RESID 146 (I): HA 4.055 4.055 4.132 -0.077 RESID 146 (I): C 176.259 176.259 175.166 1.093 RESID 146 (I): CA 61.486 61.486 60.635 0.851 RESID 146 (I): CB 38.629 38.629 40.163 -1.534 RESID 146 (I): H 7.842 7.842 8.130 -0.288 RESID 405 (A): N 133.214 133.214 129.742 3.472 RESID 405 (A): HA 4.471 4.471 4.037 0.434 RESID 405 (A): CA 50.818 50.818 51.008 -0.190 RESID 405 (A): CB 17.047 17.047 18.457 -1.410 RESID 405 (A): H 9.651 9.651 8.653 0.998 RESID 406 (P): HA 4.587 4.587 4.545 0.042 RESID 406 (P): C 174.175 174.175 176.038 -1.863 RESID 406 (P): CA 61.942 61.942 62.184 -0.241 RESID 406 (P): CB 32.989 32.989 32.295 0.694 RESID 407 (F): N 113.077 113.077 117.585 -4.508 RESID 407 (F): HA 4.504 4.504 4.648 -0.144 RESID 407 (F): C 174.954 174.954 174.430 0.524 RESID 407 (F): CA 57.263 57.263 55.905 1.358 RESID 407 (F): CB 38.318 38.318 39.457 -1.139 RESID 407 (F): H 7.899 7.899 8.251 -0.352 RESID 408 (P): HA 4.753 4.753 4.697 0.056 RESID 408 (P): C 175.865 175.865 175.735 0.130 RESID 408 (P): CA 62.926 62.926 63.079 -0.153 RESID 408 (P): CB 33.457 33.457 32.003 1.454 RESID 409 (E): N 119.349 119.349 122.793 -3.444 RESID 409 (E): HA 4.723 4.723 4.597 0.126 RESID 409 (E): C 174.291 174.291 174.765 -0.474 RESID 409 (E): CA 54.180 54.180 54.654 -0.474 RESID 409 (E): CB 34.429 34.429 34.400 0.029 RESID 409 (E): H 8.813 8.813 8.901 -0.088 RESID 410 (A): N 124.017 124.017 121.542 2.475 RESID 410 (A): HA 4.331 4.331 4.727 -0.396 RESID 410 (A): C 178.181 178.181 176.822 1.359 RESID 410 (A): CA 52.241 52.241 51.769 0.472 RESID 410 (A): CB 19.102 19.102 20.067 -0.965 RESID 410 (A): H 8.562 8.562 8.482 0.080 RESID 411 (A): N 124.837 124.837 125.370 -0.533 RESID 411 (A): HA 3.929 3.929 4.410 -0.481 RESID 411 (A): C 178.042 178.042 176.583 1.459 RESID 411 (A): CA 54.247 54.247 51.511 2.736 RESID 411 (A): CB 18.730 18.730 19.366 -0.636 RESID 411 (A): H 8.475 8.475 8.250 0.225 RESID 412 (L): N 119.893 119.893 121.157 -1.264 RESID 412 (L): HA 4.708 4.708 4.512 0.196 RESID 412 (L): C 174.281 174.281 175.207 -0.926 RESID 412 (L): CA 52.130 52.130 53.192 -1.062 RESID 412 (L): CB 42.645 42.645 42.896 -0.251 RESID 412 (L): H 8.075 8.075 8.388 -0.313 RESID 413 (P): HA 4.453 4.453 4.643 -0.190 RESID 413 (P): C 177.094 177.094 176.738 0.356 RESID 413 (P): CA 63.001 63.001 63.168 -0.167 RESID 413 (P): CB 32.179 32.179 31.729 0.450 RESID 414 (T): N 114.256 114.256 121.113 -6.857 RESID 414 (T): HA 4.294 4.294 4.381 -0.087 RESID 414 (T): C 174.480 174.480 175.100 -0.620 RESID 414 (T): CA 61.757 61.757 62.699 -0.942 RESID 414 (T): CB 69.712 69.712 70.103 -0.391 RESID 414 (T): H 8.177 8.177 8.118 0.059 RESID 415 (S): N 117.918 117.918 114.089 3.829 RESID 415 (S): HA 4.424 4.424 4.312 0.112 RESID 415 (S): C 173.689 173.689 173.194 0.495 RESID 415 (S): CA 58.072 58.072 59.807 -1.735 RESID 415 (S): CB 63.852 63.852 63.368 0.484 RESID 415 (S): H 8.193 8.193 8.357 -0.164 RESID 416 (H): N 121.537 121.537 120.254 1.283 RESID 416 (H): HA 4.942 4.942 4.853 0.089 RESID 416 (H): C 172.547 172.547 173.204 -0.657 RESID 416 (H): CA 53.702 53.702 53.893 -0.191 RESID 416 (H): CB 29.462 29.462 30.256 -0.794 RESID 416 (H): H 8.373 8.373 8.510 -0.137 RESID 417 (P): HA 4.421 4.421 4.510 -0.089 RESID 417 (P): C 176.060 176.060 176.489 -0.429 RESID 417 (P): CA 63.448 63.448 62.863 0.585 RESID 417 (P): CB 32.159 32.159 32.345 -0.186 RESID 902 (G): N 108.524 108.524 110.127 -1.603 RESID 902 (G): CA 45.359 45.359 45.607 -0.248 RESID 902 (G): H 8.196 8.196 8.218 -0.022 RESID 903 (S): N 115.821 115.821 119.304 -3.483 RESID 903 (S): HA 4.403 4.403 4.316 0.087 RESID 903 (S): CA 58.602 58.602 60.247 -1.645 RESID 903 (S): CB 63.762 63.762 63.551 0.211 RESID 903 (S): H 8.354 8.354 8.616 -0.262 RESID 904 (G): N 110.847 110.847 107.739 3.108 RESID 904 (G): C 174.889 174.889 174.538 0.351 RESID 904 (G): CA 45.594 45.594 45.172 0.422 RESID 904 (G): H 8.558 8.558 8.121 0.437 RESID 905 (G): N 108.922 108.922 107.265 1.657 RESID 905 (G): C 174.452 174.452 173.309 1.143 RESID 905 (G): CA 45.549 45.549 44.005 1.544 RESID 905 (G): H 8.307 8.307 8.093 0.214 RESID 906 (S): N 115.224 115.224 113.645 1.579 RESID 906 (S): HA 4.552 4.552 4.571 -0.019 RESID 906 (S): C 175.108 175.108 174.024 1.084 RESID 906 (S): CA 58.647 58.647 57.999 0.648 RESID 906 (S): CB 64.091 64.091 65.336 -1.245 RESID 906 (S): H 8.362 8.362 8.441 -0.079 RESID 907 (G): N 110.875 110.875 111.803 -0.928 RESID 907 (G): C 173.335 173.335 173.821 -0.486 RESID 907 (G): CA 45.010 45.010 44.950 0.060 RESID 907 (G): H 8.437 8.437 8.612 -0.175 N HA C CA CB H RESID 79 (R): 0.246 -0.129 1.038 0.366 -1.631 -0.201 RESID 80 (L): 4.666 -0.434 0.841 0.515 0.112 0.509 RESID 81 (F): -4.936 0.034 0.093 -1.754 1.697 -1.106 RESID 82 (G): -3.239 ----- -0.334 0.234 ----- 0.143 RESID 83 (N): 2.299 0.326 -0.408 -0.880 1.491 0.425 RESID 84 (S): 3.795 ----- ----- 0.198 -0.340 0.203 RESID 85 (G): 2.200 ----- 0.736 0.171 ----- 0.826 RESID 86 (A): 1.886 -0.061 -0.010 -0.755 -0.834 -0.191 RESID 87 (C): 3.277 -0.597 1.963 0.347 3.164 -0.237 RESID 88 (S): 5.270 -0.330 -0.929 2.520 0.963 0.932 RESID 89 (A): 0.628 0.055 -0.670 0.215 1.437 1.167 RESID 90 (C): -2.424 0.593 0.550 -2.467 4.132 0.052 RESID 91 (G): 7.348 ----- -0.146 0.994 ----- -0.320 RESID 92 (Q): -1.209 -0.004 -0.189 -0.306 0.083 0.186 RESID 93 (S): -3.196 ----- -1.159 0.235 -0.049 -0.228 RESID 94 (I): 1.784 -0.243 ----- -0.461 1.022 0.003 RESID 95 (P): ----- -0.171 -1.063 0.893 0.363 ----- RESID 96 (A): 0.534 -0.237 0.319 1.133 0.956 -0.145 RESID 97 (S): -5.708 -0.131 -0.597 0.109 -0.012 -0.176 RESID 98 (E): 1.467 -0.188 0.618 0.839 0.166 0.010 RESID 99 (L): -4.369 0.114 0.050 -0.434 0.481 -0.377 RESID 100 (V): -6.078 0.354 1.291 -0.084 1.192 -0.190 RESID 101 (M): -2.850 0.095 0.929 -1.344 1.298 0.076 RESID 102 (R): -1.257 0.505 0.254 0.195 1.456 -0.503 RESID 103 (A): -5.072 0.030 -0.874 1.423 1.853 0.060 RESID 104 (Q): 1.764 -0.558 -0.803 0.719 -1.289 0.741 RESID 105 (G): -4.321 ----- -0.034 0.249 ----- 0.167 RESID 106 (N): 0.387 -0.463 0.273 -0.927 0.307 -0.275 RESID 107 (V): 1.024 0.306 -0.375 -0.130 0.173 0.041 RESID 108 (Y): -1.002 1.114 2.001 -0.062 1.132 -0.367 RESID 109 (H): 2.865 0.052 2.081 3.297 0.184 0.400 RESID 110 (L): 7.859 -0.432 3.507 2.455 -1.531 0.279 RESID 111 (K): -4.704 -0.193 -0.796 -0.724 -0.482 0.516 RESID 112 (C): 2.364 -0.260 -1.699 2.115 5.143 -0.887 RESID 113 (F): 1.271 -0.180 -1.091 0.491 -0.287 -0.731 RESID 114 (T): -1.442 -0.357 -1.319 -1.972 -0.016 -1.011 RESID 115 (C): 0.035 -0.314 0.466 -0.925 4.490 -0.487 RESID 116 (S): 7.007 -0.381 -0.734 0.713 0.628 0.184 RESID 117 (T): 6.114 -0.164 -0.364 1.975 0.153 0.928 RESID 118 (C): 0.725 -0.330 1.282 1.266 1.008 0.220 RESID 119 (R): -4.195 -0.050 -0.183 0.806 -1.297 -0.804 RESID 120 (N): -0.033 0.183 0.696 0.118 0.106 0.504 RESID 121 (R): -4.142 -0.451 -0.056 1.213 0.316 0.080 RESID 122 (L): -0.465 0.174 -0.952 -1.409 -0.728 -0.370 RESID 123 (V): -2.257 -0.115 -0.639 0.046 -3.630 0.216 RESID 124 (P): ----- -0.455 0.318 0.498 1.183 ----- RESID 125 (G): -1.215 ----- 0.329 0.133 ----- 0.129 RESID 126 (D): 1.071 -0.269 1.506 1.800 -1.128 0.210 RESID 127 (R): 3.346 0.048 0.091 -1.904 0.094 0.298 RESID 128 (F): -1.813 0.370 -1.847 -1.781 0.495 0.562 RESID 129 (H): -4.213 0.329 1.097 -0.130 1.215 0.630 RESID 130 (Y): -2.581 0.247 0.074 -0.503 1.332 0.494 RESID 131 (I): 1.477 -0.135 0.176 -0.236 1.064 0.260 RESID 132 (N): -0.251 0.009 0.497 0.111 -0.624 0.212 RESID 133 (G): 0.107 ----- 0.702 0.405 ----- -0.863 RESID 134 (S): 3.394 0.238 -1.678 0.539 -0.588 0.817 RESID 135 (L): -0.737 -0.080 2.446 -0.519 1.739 0.425 RESID 136 (F): -2.193 1.028 1.587 0.266 1.124 0.269 RESID 137 (C): 3.816 -0.010 1.044 1.040 -0.227 0.972 RESID 138 (E): -1.730 0.022 0.310 0.528 -0.127 -0.202 RESID 139 (H): -1.533 -0.055 -0.620 -0.250 -1.605 0.696 RESID 140 (D): -0.328 0.349 -1.074 1.226 1.977 0.093 RESID 141 (R): 0.968 -0.422 -0.250 -0.916 -1.005 -0.351 RESID 142 (P): ----- -0.014 -0.159 0.369 -0.690 ----- RESID 143 (T): -3.470 -0.341 1.327 0.675 2.064 -0.437 RESID 144 (A): -0.005 -0.155 1.524 0.383 -1.105 0.294 RESID 145 (L): -0.830 -0.134 1.915 0.360 1.119 -0.160 RESID 146 (I): -0.680 -0.077 1.093 0.851 -1.534 -0.288 RESID 405 (A): 3.472 0.434 ----- -0.190 -1.410 0.998 RESID 406 (P): ----- 0.042 -1.863 -0.241 0.694 ----- RESID 407 (F): -4.508 -0.144 0.524 1.358 -1.139 -0.352 RESID 408 (P): ----- 0.056 0.130 -0.153 1.454 ----- RESID 409 (E): -3.444 0.126 -0.474 -0.474 0.029 -0.088 RESID 410 (A): 2.475 -0.396 1.359 0.472 -0.965 0.080 RESID 411 (A): -0.533 -0.481 1.459 2.736 -0.636 0.225 RESID 412 (L): -1.264 0.196 -0.926 -1.062 -0.251 -0.313 RESID 413 (P): ----- -0.190 0.356 -0.167 0.450 ----- RESID 414 (T): -6.857 -0.087 -0.620 -0.942 -0.391 0.059 RESID 415 (S): 3.829 0.112 0.495 -1.735 0.484 -0.164 RESID 416 (H): 1.283 0.089 -0.657 -0.191 -0.794 -0.137 RESID 417 (P): ----- -0.089 -0.429 0.585 -0.186 ----- RESID 902 (G): -1.603 ----- ----- -0.248 ----- -0.022 RESID 903 (S): -3.483 0.087 ----- -1.645 0.211 -0.262 RESID 904 (G): 3.108 ----- 0.351 0.422 ----- 0.437 RESID 905 (G): 1.657 ----- 1.143 1.544 ----- 0.214 RESID 906 (S): 1.579 -0.019 1.084 0.648 -1.245 -0.079 RESID 907 (G): -0.928 ----- -0.486 0.060 ----- -0.175 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 81 Average Difference: 0.111 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 94 Average Difference: 0.031 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 83 Average Difference: -0.184 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 88 Average Difference: -0.159 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 78 Average Difference: -0.325 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 81 Average Difference: -0.057 +/- 0.470 ppm