For BMRB entry 19939: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.089 0.871 RESID 79 (S): CA 58.539 58.539 59.078 -0.539 RESID 79 (S): CB 64.005 64.005 64.076 -0.072 RESID 80 (T): N 115.664 115.664 117.912 -2.248 RESID 80 (T): HA 4.389 4.389 4.529 -0.140 RESID 80 (T): C 174.574 174.574 173.958 0.616 RESID 80 (T): CA 62.123 62.123 61.894 0.229 RESID 80 (T): CB 69.660 69.660 69.913 -0.253 RESID 80 (T): H 8.340 8.340 7.708 0.632 RESID 81 (E): N 123.120 123.120 124.758 -1.638 RESID 81 (E): HA 4.315 4.315 4.552 -0.237 RESID 81 (E): C 176.123 176.123 175.818 0.305 RESID 81 (E): CA 56.672 56.672 55.130 1.542 RESID 81 (E): CB 30.260 30.260 31.258 -0.998 RESID 81 (E): H 8.434 8.434 8.610 -0.176 RESID 82 (C): N 120.924 120.924 118.997 1.927 RESID 82 (C): HA 4.485 4.485 4.838 -0.353 RESID 82 (C): C 174.341 174.341 174.609 -0.268 RESID 82 (C): CA 58.456 58.456 57.596 0.860 RESID 82 (C): CB 27.989 27.989 28.742 -0.753 RESID 82 (C): H 8.392 8.392 8.179 0.213 RESID 83 (R): N 124.156 124.156 121.609 2.547 RESID 83 (R): HA 4.367 4.367 4.183 0.184 RESID 83 (R): C 176.140 176.140 176.101 0.039 RESID 83 (R): CA 56.268 56.268 56.636 -0.368 RESID 83 (R): CB 30.862 30.862 30.995 -0.133 RESID 83 (R): H 8.478 8.478 8.171 0.307 RESID 84 (K): N 122.766 122.766 120.246 2.520 RESID 84 (K): C 176.555 176.555 175.776 0.779 RESID 84 (K): CA 55.975 55.975 57.372 -1.397 RESID 84 (K): CB 33.334 33.334 32.514 0.820 RESID 84 (K): H 8.413 8.413 8.425 -0.012 RESID 85 (S): N 118.305 118.305 115.003 3.302 RESID 85 (S): HA 4.408 4.408 4.404 0.004 RESID 85 (S): C 173.669 173.669 173.256 0.413 RESID 85 (S): CA 58.288 58.288 58.418 -0.130 RESID 85 (S): CB 63.932 63.932 64.261 -0.329 RESID 85 (S): H 8.440 8.440 8.454 -0.014 RESID 86 (V): N 123.628 123.628 123.408 0.220 RESID 86 (V): HA 4.285 4.285 4.419 -0.134 RESID 86 (V): CA 60.169 60.169 59.706 0.463 RESID 86 (V): CB 33.380 33.380 32.996 0.384 RESID 86 (V): H 8.279 8.279 7.928 0.351 RESID 87 (P): HA 4.201 4.201 4.449 -0.248 RESID 87 (P): C 175.673 175.673 176.258 -0.585 RESID 87 (P): CA 63.622 63.622 62.872 0.750 RESID 87 (P): CB 32.040 32.040 31.964 0.076 RESID 88 (C): N 120.983 120.983 121.509 -0.526 RESID 88 (C): HA 4.244 4.244 4.349 -0.105 RESID 88 (C): C 176.345 176.345 176.048 0.297 RESID 88 (C): CA 61.162 61.162 59.366 1.796 RESID 88 (C): CB 26.920 26.920 28.965 -2.045 RESID 88 (C): H 8.393 8.393 8.310 0.083 RESID 89 (G): N 115.997 115.997 111.979 4.018 RESID 89 (G): C 174.168 174.168 173.016 1.152 RESID 89 (G): CA 45.450 45.450 45.257 0.193 RESID 89 (G): H 9.011 9.011 8.602 0.409 RESID 90 (W): N 121.603 121.603 119.477 2.126 RESID 90 (W): HA 4.972 4.972 5.001 -0.029 RESID 90 (W): C 175.327 175.327 175.689 -0.362 RESID 90 (W): CA 57.469 57.469 56.545 0.924 RESID 90 (W): CB 29.505 29.505 31.338 -1.833 RESID 90 (W): H 8.406 8.406 7.472 0.934 RESID 91 (E): N 119.691 119.691 121.792 -2.101 RESID 91 (E): HA 4.851 4.851 4.855 -0.004 RESID 91 (E): C 174.309 174.309 175.461 -1.152 RESID 91 (E): CA 55.065 55.065 54.758 0.307 RESID 91 (E): CB 33.413 33.413 32.888 0.525 RESID 91 (E): H 8.963 8.963 8.601 0.362 RESID 92 (R): N 126.749 126.749 123.824 2.925 RESID 92 (R): HA 4.435 4.435 4.865 -0.430 RESID 92 (R): C 174.635 174.635 175.108 -0.473 RESID 92 (R): CA 54.831 54.831 54.795 0.036 RESID 92 (R): CB 33.153 33.153 32.379 0.774 RESID 92 (R): H 8.944 8.944 8.559 0.385 RESID 93 (V): N 130.450 130.450 123.111 7.339 RESID 93 (V): HA 4.129 4.129 4.308 -0.179 RESID 93 (V): C 173.391 173.391 173.776 -0.385 RESID 93 (V): CA 61.554 61.554 61.422 0.132 RESID 93 (V): CB 34.326 34.326 35.608 -1.282 RESID 93 (V): H 9.096 9.096 8.469 0.627 RESID 94 (V): N 125.534 125.534 121.787 3.747 RESID 94 (V): HA 4.655 4.655 4.939 -0.284 RESID 94 (V): C 175.830 175.830 175.003 0.827 RESID 94 (V): CA 61.295 61.295 60.760 0.535 RESID 94 (V): CB 33.064 33.064 33.723 -0.659 RESID 94 (V): H 8.341 8.341 8.292 0.049 RESID 95 (K): N 128.357 128.357 127.194 1.163 RESID 95 (K): HA 4.884 4.884 4.828 0.056 RESID 95 (K): C 175.169 175.169 175.692 -0.523 RESID 95 (K): CA 54.736 54.736 54.775 -0.039 RESID 95 (K): CB 36.190 36.190 36.269 -0.079 RESID 95 (K): H 9.158 9.158 8.729 0.429 RESID 96 (Q): N 128.341 128.341 123.397 4.944 RESID 96 (Q): HA 4.470 4.470 4.302 0.168 RESID 96 (Q): C 175.665 175.665 176.079 -0.414 RESID 96 (Q): CA 54.807 54.807 55.745 -0.938 RESID 96 (Q): CB 30.119 30.119 29.195 0.924 RESID 96 (Q): H 8.943 8.943 8.542 0.401 RESID 97 (R): N 127.147 127.147 122.185 4.962 RESID 97 (R): HA 4.439 4.439 4.107 0.332 RESID 97 (R): C 178.214 178.214 176.058 2.156 RESID 97 (R): CA 57.719 57.719 56.147 1.573 RESID 97 (R): CB 30.325 30.325 30.328 -0.003 RESID 97 (R): H 9.117 9.117 8.213 0.904 RESID 98 (L): N 125.934 125.934 120.358 5.576 RESID 98 (L): HA 4.342 4.342 3.614 0.728 RESID 98 (L): C 176.647 176.647 176.691 -0.044 RESID 98 (L): CA 55.683 55.683 56.531 -0.848 RESID 98 (L): CB 44.063 44.063 41.403 2.660 RESID 98 (L): H 9.054 9.054 8.214 0.840 RESID 99 (F): N 119.325 119.325 115.584 3.741 RESID 99 (F): HA 4.951 4.951 4.631 0.320 RESID 99 (F): C 173.854 173.854 175.429 -1.575 RESID 99 (F): CA 56.704 56.704 57.321 -0.617 RESID 99 (F): CB 42.755 42.755 40.979 1.776 RESID 99 (F): H 8.245 8.245 7.786 0.459 RESID 100 (G): N 104.714 104.714 109.683 -4.969 RESID 100 (G): C 176.173 176.173 174.266 1.907 RESID 100 (G): CA 44.124 44.124 45.583 -1.459 RESID 100 (G): H 8.111 8.111 7.889 0.222 RESID 101 (K): N 122.597 122.597 119.587 3.010 RESID 101 (K): HA 4.112 4.112 4.271 -0.159 RESID 101 (K): C 179.615 179.615 176.339 3.276 RESID 101 (K): CA 59.670 59.670 58.123 1.547 RESID 101 (K): CB 32.774 32.774 32.832 -0.058 RESID 101 (K): H 9.134 9.134 8.376 0.758 RESID 102 (T): N 108.650 108.650 108.197 0.453 RESID 102 (T): HA 4.339 4.339 4.418 -0.079 RESID 102 (T): C 172.966 172.966 173.383 -0.417 RESID 102 (T): CA 61.304 61.304 60.484 0.820 RESID 102 (T): CB 68.948 68.948 68.751 0.197 RESID 102 (T): H 8.982 8.982 7.566 1.416 RESID 103 (A): N 123.171 123.171 125.410 -2.239 RESID 103 (A): HA 3.367 3.367 3.999 -0.632 RESID 103 (A): C 178.082 178.082 178.206 -0.124 RESID 103 (A): CA 54.115 54.115 53.821 0.294 RESID 103 (A): CB 17.941 17.941 18.407 -0.466 RESID 103 (A): H 6.932 6.932 7.464 -0.532 RESID 104 (G): N 111.443 111.443 110.517 0.926 RESID 104 (G): C 175.274 175.274 174.368 0.906 RESID 104 (G): CA 44.484 44.484 44.587 -0.103 RESID 104 (G): H 8.545 8.545 8.663 -0.118 RESID 105 (R): N 119.647 119.647 121.197 -1.550 RESID 105 (R): HA 4.417 4.417 4.375 0.042 RESID 105 (R): C 174.184 174.184 174.809 -0.625 RESID 105 (R): CA 56.744 56.744 56.029 0.716 RESID 105 (R): CB 30.741 30.741 31.492 -0.751 RESID 105 (R): H 7.646 7.646 7.646 -0.000 RESID 106 (F): N 117.619 117.619 119.298 -1.679 RESID 106 (F): HA 5.423 5.423 4.808 0.615 RESID 106 (F): C 175.443 175.443 175.248 0.195 RESID 106 (F): CA 57.188 57.188 57.334 -0.146 RESID 106 (F): CB 42.528 42.528 41.507 1.021 RESID 106 (F): H 8.745 8.745 8.368 0.377 RESID 107 (D): N 119.340 119.340 125.007 -5.667 RESID 107 (D): HA 5.178 5.178 5.189 -0.011 RESID 107 (D): C 173.615 173.615 174.572 -0.957 RESID 107 (D): CA 53.703 53.703 53.897 -0.194 RESID 107 (D): CB 45.290 45.290 44.120 1.170 RESID 107 (D): H 8.858 8.858 8.479 0.379 RESID 108 (V): N 121.639 121.639 117.692 3.947 RESID 108 (V): HA 4.913 4.913 5.257 -0.344 RESID 108 (V): C 174.762 174.762 174.155 0.607 RESID 108 (V): CA 60.832 60.832 60.191 0.641 RESID 108 (V): CB 33.939 33.939 35.557 -1.618 RESID 108 (V): H 8.550 8.550 8.504 0.046 RESID 109 (Y): N 121.685 121.685 119.498 2.187 RESID 109 (Y): HA 5.419 5.419 5.020 0.399 RESID 109 (Y): C 173.430 173.430 173.389 0.041 RESID 109 (Y): CA 55.460 55.460 56.547 -1.087 RESID 109 (Y): CB 42.041 42.041 40.279 1.762 RESID 109 (Y): H 8.894 8.894 8.484 0.410 RESID 110 (F): N 117.355 117.355 116.980 0.375 RESID 110 (F): HA 5.845 5.845 5.575 0.270 RESID 110 (F): C 175.425 175.425 174.546 0.879 RESID 110 (F): CA 56.697 56.697 55.329 1.368 RESID 110 (F): CB 44.118 44.118 41.642 2.477 RESID 110 (F): H 8.898 8.898 7.610 1.288 RESID 111 (I): N 121.807 121.807 123.319 -1.512 RESID 111 (I): HA 5.230 5.230 4.918 0.312 RESID 111 (I): C 176.355 176.355 176.572 -0.217 RESID 111 (I): CA 59.979 59.979 60.186 -0.207 RESID 111 (I): CB 39.901 39.901 39.419 0.482 RESID 111 (I): H 9.660 9.660 8.755 0.905 RESID 112 (S): N 126.063 126.063 124.328 1.735 RESID 112 (S): HA 3.051 3.051 4.032 -0.981 RESID 112 (S): CA 56.697 56.697 59.929 -3.232 RESID 112 (S): CB 63.153 63.153 62.854 0.299 RESID 112 (S): H 9.416 9.416 9.051 0.365 RESID 113 (P): HA 4.259 4.259 4.263 -0.004 RESID 113 (P): C 177.214 177.214 177.273 -0.059 RESID 113 (P): CA 64.914 64.914 64.677 0.237 RESID 113 (P): CB 31.428 31.428 31.703 -0.275 RESID 114 (Q): N 112.298 112.298 115.763 -3.465 RESID 114 (Q): HA 4.383 4.383 4.282 0.101 RESID 114 (Q): C 175.990 175.990 176.773 -0.783 RESID 114 (Q): CA 55.814 55.814 55.613 0.201 RESID 114 (Q): CB 28.649 28.649 28.381 0.268 RESID 114 (Q): H 7.175 7.175 8.275 -1.100 RESID 115 (G): N 108.911 108.911 106.530 2.381 RESID 115 (G): C 174.162 174.162 173.370 0.792 RESID 115 (G): CA 45.319 45.319 44.803 0.516 RESID 115 (G): H 8.150 8.150 7.710 0.440 RESID 116 (L): N 121.038 121.038 121.541 -0.503 RESID 116 (L): HA 4.182 4.182 4.178 0.004 RESID 116 (L): C 175.187 175.187 175.597 -0.410 RESID 116 (L): CA 54.772 54.772 54.015 0.757 RESID 116 (L): CB 42.543 42.543 42.100 0.443 RESID 116 (L): H 7.166 7.166 7.741 -0.575 RESID 117 (K): N 121.584 121.584 124.540 -2.956 RESID 117 (K): HA 5.269 5.269 4.195 1.074 RESID 117 (K): C 175.984 175.984 174.990 0.994 RESID 117 (K): CA 55.433 55.433 56.315 -0.882 RESID 117 (K): CB 34.563 34.563 33.218 1.345 RESID 117 (K): H 8.238 8.238 8.231 0.007 RESID 118 (F): N 121.828 121.828 123.585 -1.757 RESID 118 (F): HA 4.912 4.912 4.715 0.197 RESID 118 (F): C 176.449 176.449 173.732 2.717 RESID 118 (F): CA 58.006 58.006 56.934 1.072 RESID 118 (F): CB 42.968 42.968 43.176 -0.208 RESID 118 (F): H 9.639 9.639 7.997 1.642 RESID 119 (R): N 119.546 119.546 119.146 0.400 RESID 119 (R): HA 5.111 5.111 4.468 0.643 RESID 119 (R): C 174.704 174.704 175.591 -0.887 RESID 119 (R): CA 55.171 55.171 55.681 -0.510 RESID 119 (R): CB 31.820 31.820 31.523 0.297 RESID 119 (R): H 9.589 9.589 8.815 0.774 RESID 120 (S): N 110.737 110.737 116.701 -5.964 RESID 120 (S): HA 4.341 4.341 4.791 -0.450 RESID 120 (S): C 172.793 172.793 174.450 -1.657 RESID 120 (S): CA 56.032 56.032 57.186 -1.154 RESID 120 (S): CB 66.492 66.492 66.005 0.487 RESID 120 (S): H 7.625 7.625 7.789 -0.164 RESID 121 (K): N 125.451 125.451 125.236 0.215 RESID 121 (K): HA 3.634 3.634 3.884 -0.250 RESID 121 (K): C 178.826 178.826 178.279 0.547 RESID 121 (K): CA 59.635 59.635 60.158 -0.523 RESID 121 (K): CB 31.154 31.154 31.714 -0.560 RESID 121 (K): H 8.816 8.816 8.873 -0.057 RESID 122 (S): N 115.374 115.374 115.668 -0.294 RESID 122 (S): HA 4.136 4.136 4.233 -0.097 RESID 122 (S): C 177.427 177.427 176.434 0.993 RESID 122 (S): CA 61.492 61.492 61.401 0.091 RESID 122 (S): CB 62.342 62.342 62.318 0.024 RESID 122 (S): H 8.834 8.834 8.271 0.563 RESID 123 (S): N 118.263 118.263 117.780 0.483 RESID 123 (S): HA 4.418 4.418 4.372 0.046 RESID 123 (S): C 178.017 178.017 176.468 1.549 RESID 123 (S): CA 61.540 61.540 61.035 0.505 RESID 123 (S): CB 62.967 62.967 62.976 -0.009 RESID 123 (S): H 8.043 8.043 8.264 -0.221 RESID 124 (L): N 126.780 126.780 123.525 3.255 RESID 124 (L): HA 3.648 3.648 3.737 -0.089 RESID 124 (L): C 177.987 177.987 177.639 0.348 RESID 124 (L): CA 58.263 58.263 57.469 0.794 RESID 124 (L): CB 42.301 42.301 41.593 0.708 RESID 124 (L): H 7.686 7.686 7.500 0.186 RESID 125 (A): N 121.665 121.665 120.308 1.357 RESID 125 (A): HA 3.690 3.690 3.962 -0.272 RESID 125 (A): C 180.032 180.032 179.630 0.402 RESID 125 (A): CA 55.687 55.687 55.013 0.674 RESID 125 (A): CB 17.880 17.880 18.375 -0.495 RESID 125 (A): H 8.912 8.912 8.104 0.808 RESID 126 (N): N 115.720 115.720 117.880 -2.160 RESID 126 (N): HA 4.493 4.493 4.586 -0.093 RESID 126 (N): C 177.174 177.174 177.358 -0.184 RESID 126 (N): CA 56.371 56.371 56.385 -0.014 RESID 126 (N): CB 38.523 38.523 38.726 -0.203 RESID 126 (N): H 7.963 7.963 7.834 0.129 RESID 127 (Y): N 121.605 121.605 122.396 -0.791 RESID 127 (Y): HA 4.289 4.289 4.199 0.090 RESID 127 (Y): C 177.895 177.895 177.076 0.819 RESID 127 (Y): CA 61.576 61.576 61.683 -0.107 RESID 127 (Y): CB 39.051 39.051 38.465 0.586 RESID 127 (Y): H 7.746 7.746 8.309 -0.563 RESID 128 (L): N 119.365 119.365 117.995 1.370 RESID 128 (L): HA 3.798 3.798 3.515 0.283 RESID 128 (L): C 179.418 179.418 178.453 0.965 RESID 128 (L): CA 57.736 57.736 57.744 -0.008 RESID 128 (L): CB 40.893 40.893 41.602 -0.709 RESID 128 (L): H 8.600 8.600 8.238 0.362 RESID 129 (H): N 115.982 115.982 117.121 -1.139 RESID 129 (H): HA 4.514 4.514 4.195 0.319 RESID 129 (H): C 178.014 178.014 177.342 0.672 RESID 129 (H): CA 58.078 58.078 59.081 -1.004 RESID 129 (H): CB 29.346 29.346 29.783 -0.437 RESID 129 (H): H 8.041 8.041 7.668 0.373 RESID 130 (K): N 119.804 119.804 119.371 0.433 RESID 130 (K): HA 4.082 4.082 3.967 0.115 RESID 130 (K): C 177.320 177.320 178.349 -1.029 RESID 130 (K): CA 58.361 58.361 58.787 -0.426 RESID 130 (K): CB 32.570 32.570 32.278 0.292 RESID 130 (K): H 8.136 8.136 8.045 0.091 RESID 131 (N): N 115.918 115.918 114.223 1.695 RESID 131 (N): HA 4.656 4.656 4.606 0.050 RESID 131 (N): C 175.335 175.335 175.385 -0.050 RESID 131 (N): CA 53.590 53.590 53.247 0.343 RESID 131 (N): CB 39.280 39.280 38.933 0.347 RESID 131 (N): H 7.663 7.663 7.676 -0.013 RESID 132 (G): N 108.472 108.472 107.093 1.379 RESID 132 (G): C 174.647 174.647 173.783 0.864 RESID 132 (G): CA 46.329 46.329 44.869 1.460 RESID 132 (G): H 7.854 7.854 7.250 0.604 RESID 133 (E): N 120.028 120.028 121.793 -1.765 RESID 133 (E): HA 4.360 4.360 4.370 -0.010 RESID 133 (E): C 177.324 177.324 175.459 1.865 RESID 133 (E): CA 56.712 56.712 56.248 0.465 RESID 133 (E): CB 29.889 29.889 30.242 -0.353 RESID 133 (E): H 8.142 8.142 7.653 0.489 RESID 134 (T): N 114.986 114.986 116.571 -1.585 RESID 134 (T): HA 4.362 4.362 4.548 -0.186 RESID 134 (T): C 174.926 174.926 175.016 -0.090 RESID 134 (T): CA 62.028 62.028 61.934 0.094 RESID 134 (T): CB 69.927 69.927 69.597 0.329 RESID 134 (T): H 8.363 8.363 8.460 -0.097 RESID 135 (S): N 118.353 118.353 117.049 1.304 RESID 135 (S): HA 4.530 4.530 4.350 0.180 RESID 135 (S): C 174.284 174.284 174.919 -0.635 RESID 135 (S): CA 59.506 59.506 60.304 -0.798 RESID 135 (S): CB 63.812 63.812 63.335 0.477 RESID 135 (S): H 8.580 8.580 8.159 0.421 RESID 136 (L): N 122.995 122.995 122.649 0.346 RESID 136 (L): HA 4.456 4.456 4.269 0.187 RESID 136 (L): C 175.105 175.105 176.074 -0.969 RESID 136 (L): CA 54.521 54.521 55.821 -1.300 RESID 136 (L): CB 44.476 44.476 42.783 1.693 RESID 136 (L): H 8.048 8.048 7.662 0.386 RESID 137 (K): N 121.086 121.086 120.732 0.354 RESID 137 (K): CA 53.066 53.066 53.369 -0.303 RESID 137 (K): CB 33.201 33.201 33.216 -0.015 RESID 137 (K): H 8.786 8.786 8.133 0.653 RESID 138 (P): HA 3.956 3.956 4.070 -0.114 RESID 138 (P): C 177.652 177.652 176.665 0.987 RESID 138 (P): CA 66.037 66.037 64.930 1.107 RESID 138 (P): CB 31.469 31.469 31.813 -0.344 RESID 139 (E): N 113.380 113.380 114.959 -1.579 RESID 139 (E): HA 4.145 4.145 4.525 -0.380 RESID 139 (E): C 176.688 176.688 176.749 -0.061 RESID 139 (E): CA 58.771 58.771 57.059 1.712 RESID 139 (E): CB 28.534 28.534 29.446 -0.912 RESID 139 (E): H 8.889 8.889 8.047 0.842 RESID 140 (D): N 119.519 119.519 119.929 -0.410 RESID 140 (D): HA 4.304 4.304 4.529 -0.225 RESID 140 (D): C 174.537 174.537 176.679 -2.142 RESID 140 (D): CA 55.908 55.908 55.603 0.305 RESID 140 (D): CB 40.873 40.873 41.437 -0.564 RESID 140 (D): H 8.027 8.027 8.308 -0.281 RESID 141 (F): N 118.825 118.825 118.381 0.444 RESID 141 (F): HA 3.867 3.867 4.010 -0.143 RESID 141 (F): C 173.522 173.522 174.525 -1.003 RESID 141 (F): CA 57.268 57.268 56.682 0.586 RESID 141 (F): CB 39.479 39.479 38.808 0.671 RESID 141 (F): H 7.539 7.539 7.556 -0.017 RESID 142 (D): N 122.733 122.733 124.618 -1.885 RESID 142 (D): HA 4.882 4.882 4.343 0.539 RESID 142 (D): C 176.424 176.424 175.428 0.996 RESID 142 (D): CA 53.623 53.623 52.898 0.725 RESID 142 (D): CB 41.683 41.683 41.531 0.152 RESID 142 (D): H 8.546 8.546 8.187 0.359 RESID 143 (F): N 127.545 127.545 120.319 7.226 RESID 143 (F): HA 4.508 4.508 4.904 -0.396 RESID 143 (F): C 174.878 174.878 176.016 -1.138 RESID 143 (F): CA 59.002 59.002 56.632 2.370 RESID 143 (F): CB 39.504 39.504 39.494 0.010 RESID 143 (F): H 9.406 9.406 7.965 1.441 RESID 144 (T): N 114.719 114.719 116.671 -1.952 RESID 144 (T): HA 4.581 4.581 3.765 0.816 RESID 144 (T): CA 62.519 62.519 61.779 0.740 RESID 144 (T): CB 70.241 70.241 69.385 0.856 RESID 144 (T): H 8.360 8.360 7.125 1.235 RESID 145 (V): HA 3.992 3.992 4.375 -0.383 RESID 145 (V): C 176.097 176.097 175.587 0.510 RESID 145 (V): CA 62.742 62.742 62.443 0.299 RESID 145 (V): CB 32.515 32.515 32.067 0.448 RESID 145 (V): H 8.856 8.856 8.311 0.545 RESID 146 (L): N 124.454 124.454 118.641 5.813 RESID 146 (L): HA 4.366 4.366 4.567 -0.201 RESID 146 (L): C 176.924 176.924 176.156 0.768 RESID 146 (L): CA 54.963 54.963 54.073 0.890 RESID 146 (L): CB 42.438 42.438 41.642 0.795 RESID 146 (L): H 8.082 8.082 7.432 0.650 RESID 147 (S): N 117.581 117.581 111.871 5.710 RESID 147 (S): HA 4.589 4.589 3.965 0.624 RESID 147 (S): C 173.419 173.419 174.295 -0.876 RESID 147 (S): CA 58.281 58.281 58.336 -0.055 RESID 147 (S): CB 63.886 63.886 62.634 1.252 RESID 147 (S): H 8.216 8.216 7.647 0.569 N HA C CA CB H RESID 80 (T): -2.248 -0.140 0.616 0.229 -0.253 0.632 RESID 81 (E): -1.638 -0.237 0.305 1.542 -0.998 -0.176 RESID 82 (C): 1.927 -0.353 -0.268 0.860 -0.753 0.213 RESID 83 (R): 2.547 0.184 0.039 -0.368 -0.133 0.307 RESID 84 (K): 2.520 ----- 0.779 -1.397 0.820 -0.012 RESID 85 (S): 3.302 0.004 0.413 -0.130 -0.329 -0.014 RESID 86 (V): 0.220 -0.134 ----- 0.463 0.384 0.351 RESID 87 (P): ----- -0.248 -0.585 0.750 0.076 ----- RESID 88 (C): -0.526 -0.105 0.297 1.796 -2.045 0.083 RESID 89 (G): 4.018 ----- 1.152 0.193 ----- 0.409 RESID 90 (W): 2.126 -0.029 -0.362 0.924 -1.833 0.934 RESID 91 (E): -2.101 -0.004 -1.152 0.307 0.525 0.362 RESID 92 (R): 2.925 -0.430 -0.473 0.036 0.774 0.385 RESID 93 (V): 7.339 -0.179 -0.385 0.132 -1.282 0.627 RESID 94 (V): 3.747 -0.284 0.827 0.535 -0.659 0.049 RESID 95 (K): 1.163 0.056 -0.523 -0.039 -0.079 0.429 RESID 96 (Q): 4.944 0.168 -0.414 -0.938 0.924 0.401 RESID 97 (R): 4.962 0.332 2.156 1.573 -0.003 0.904 RESID 98 (L): 5.576 0.728 -0.044 -0.848 2.660 0.840 RESID 99 (F): 3.741 0.320 -1.575 -0.617 1.776 0.459 RESID 100 (G): -4.969 ----- 1.907 -1.459 ----- 0.222 RESID 101 (K): 3.010 -0.159 3.276 1.547 -0.058 0.758 RESID 102 (T): 0.453 -0.079 -0.417 0.820 0.197 1.416 RESID 103 (A): -2.239 -0.632 -0.124 0.294 -0.466 -0.532 RESID 104 (G): 0.926 ----- 0.906 -0.103 ----- -0.118 RESID 105 (R): -1.550 0.042 -0.625 0.716 -0.751 -0.000 RESID 106 (F): -1.679 0.615 0.195 -0.146 1.021 0.377 RESID 107 (D): -5.667 -0.011 -0.957 -0.194 1.170 0.379 RESID 108 (V): 3.947 -0.344 0.607 0.641 -1.618 0.046 RESID 109 (Y): 2.187 0.399 0.041 -1.087 1.762 0.410 RESID 110 (F): 0.375 0.270 0.879 1.368 2.477 1.288 RESID 111 (I): -1.512 0.312 -0.217 -0.207 0.482 0.905 RESID 112 (S): 1.735 -0.981 ----- -3.232 0.299 0.365 RESID 113 (P): ----- -0.004 -0.059 0.237 -0.275 ----- RESID 114 (Q): -3.465 0.101 -0.783 0.201 0.268 -1.100 RESID 115 (G): 2.381 ----- 0.792 0.516 ----- 0.440 RESID 116 (L): -0.503 0.004 -0.410 0.757 0.443 -0.575 RESID 117 (K): -2.956 1.074 0.994 -0.882 1.345 0.007 RESID 118 (F): -1.757 0.197 2.717 1.072 -0.208 1.642 RESID 119 (R): 0.400 0.643 -0.887 -0.510 0.297 0.774 RESID 120 (S): -5.964 -0.450 -1.657 -1.154 0.487 -0.164 RESID 121 (K): 0.215 -0.250 0.547 -0.523 -0.560 -0.057 RESID 122 (S): -0.294 -0.097 0.993 0.091 0.024 0.563 RESID 123 (S): 0.483 0.046 1.549 0.505 -0.009 -0.221 RESID 124 (L): 3.255 -0.089 0.348 0.794 0.708 0.186 RESID 125 (A): 1.357 -0.272 0.402 0.674 -0.495 0.808 RESID 126 (N): -2.160 -0.093 -0.184 -0.014 -0.203 0.129 RESID 127 (Y): -0.791 0.090 0.819 -0.107 0.586 -0.563 RESID 128 (L): 1.370 0.283 0.965 -0.008 -0.709 0.362 RESID 129 (H): -1.139 0.319 0.672 -1.004 -0.437 0.373 RESID 130 (K): 0.433 0.115 -1.029 -0.426 0.292 0.091 RESID 131 (N): 1.695 0.050 -0.050 0.343 0.347 -0.013 RESID 132 (G): 1.379 ----- 0.864 1.460 ----- 0.604 RESID 133 (E): -1.765 -0.010 1.865 0.465 -0.353 0.489 RESID 134 (T): -1.585 -0.186 -0.090 0.094 0.329 -0.097 RESID 135 (S): 1.304 0.180 -0.635 -0.798 0.477 0.421 RESID 136 (L): 0.346 0.187 -0.969 -1.300 1.693 0.386 RESID 137 (K): 0.354 ----- ----- -0.303 -0.015 0.653 RESID 138 (P): ----- -0.114 0.987 1.107 -0.344 ----- RESID 139 (E): -1.579 -0.380 -0.061 1.712 -0.912 0.842 RESID 140 (D): -0.410 -0.225 -2.142 0.305 -0.564 -0.281 RESID 141 (F): 0.444 -0.143 -1.003 0.586 0.671 -0.017 RESID 142 (D): -1.885 0.539 0.996 0.725 0.152 0.359 RESID 143 (F): 7.226 -0.396 -1.138 2.370 0.010 1.441 RESID 144 (T): -1.952 0.816 ----- 0.740 0.856 1.235 RESID 145 (V): ----- -0.383 0.510 0.299 0.448 0.545 RESID 146 (L): 5.813 -0.201 0.768 0.890 0.795 0.650 RESID 147 (S): 5.710 0.624 -0.876 -0.055 1.252 0.569 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 64 Average Difference: -0.711 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 70 Average Difference: -0.053 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 65 Average Difference: -0.184 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 69 Average Difference: -0.178 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 64 Average Difference: -0.163 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 65 Average Difference: -0.357 +/- 0.498 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.348 0.612 RESID 79 (S): CA 58.539 58.539 59.681 -1.142 RESID 79 (S): CB 64.005 64.005 61.656 2.349 RESID 80 (T): N 115.664 115.664 117.278 -1.614 RESID 80 (T): HA 4.389 4.389 4.471 -0.082 RESID 80 (T): C 174.574 174.574 173.548 1.026 RESID 80 (T): CA 62.123 62.123 62.205 -0.082 RESID 80 (T): CB 69.660 69.660 70.196 -0.536 RESID 80 (T): H 8.340 8.340 7.876 0.464 RESID 81 (E): N 123.120 123.120 120.966 2.154 RESID 81 (E): HA 4.315 4.315 4.305 0.010 RESID 81 (E): C 176.123 176.123 175.928 0.195 RESID 81 (E): CA 56.672 56.672 56.240 0.432 RESID 81 (E): CB 30.260 30.260 29.170 1.090 RESID 81 (E): H 8.434 8.434 8.516 -0.082 RESID 82 (C): N 120.924 120.924 121.875 -0.951 RESID 82 (C): HA 4.485 4.485 4.106 0.379 RESID 82 (C): C 174.341 174.341 175.801 -1.460 RESID 82 (C): CA 58.456 58.456 60.379 -1.923 RESID 82 (C): CB 27.989 27.989 28.023 -0.034 RESID 82 (C): H 8.392 8.392 8.614 -0.222 RESID 83 (R): N 124.156 124.156 120.609 3.547 RESID 83 (R): HA 4.367 4.367 3.942 0.425 RESID 83 (R): C 176.140 176.140 174.764 1.376 RESID 83 (R): CA 56.268 56.268 57.541 -1.273 RESID 83 (R): CB 30.862 30.862 29.318 1.544 RESID 83 (R): H 8.478 8.478 8.451 0.027 RESID 84 (K): N 122.766 122.766 119.478 3.288 RESID 84 (K): C 176.555 176.555 176.180 0.375 RESID 84 (K): CA 55.975 55.975 58.048 -2.073 RESID 84 (K): CB 33.334 33.334 32.585 0.749 RESID 84 (K): H 8.413 8.413 7.933 0.480 RESID 85 (S): N 118.305 118.305 117.094 1.211 RESID 85 (S): HA 4.408 4.408 4.476 -0.068 RESID 85 (S): C 173.669 173.669 172.914 0.755 RESID 85 (S): CA 58.288 58.288 58.512 -0.224 RESID 85 (S): CB 63.932 63.932 65.024 -1.092 RESID 85 (S): H 8.440 8.440 8.640 -0.200 RESID 86 (V): N 123.628 123.628 122.772 0.856 RESID 86 (V): HA 4.285 4.285 4.437 -0.152 RESID 86 (V): CA 60.169 60.169 59.276 0.893 RESID 86 (V): CB 33.380 33.380 33.376 0.004 RESID 86 (V): H 8.279 8.279 8.021 0.258 RESID 87 (P): HA 4.201 4.201 4.635 -0.434 RESID 87 (P): C 175.673 175.673 176.856 -1.183 RESID 87 (P): CA 63.622 63.622 62.636 0.986 RESID 87 (P): CB 32.040 32.040 31.968 0.072 RESID 88 (C): N 120.983 120.983 121.118 -0.135 RESID 88 (C): HA 4.244 4.244 4.603 -0.359 RESID 88 (C): C 176.345 176.345 176.158 0.187 RESID 88 (C): CA 61.162 61.162 59.242 1.921 RESID 88 (C): CB 26.920 26.920 28.995 -2.075 RESID 88 (C): H 8.393 8.393 8.365 0.028 RESID 89 (G): N 115.997 115.997 110.972 5.025 RESID 89 (G): C 174.168 174.168 173.504 0.664 RESID 89 (G): CA 45.450 45.450 44.969 0.481 RESID 89 (G): H 9.011 9.011 8.533 0.478 RESID 90 (W): N 121.603 121.603 119.856 1.747 RESID 90 (W): HA 4.972 4.972 5.198 -0.226 RESID 90 (W): C 175.327 175.327 176.563 -1.236 RESID 90 (W): CA 57.469 57.469 56.614 0.855 RESID 90 (W): CB 29.505 29.505 30.899 -1.394 RESID 90 (W): H 8.406 8.406 7.508 0.898 RESID 91 (E): N 119.691 119.691 119.752 -0.061 RESID 91 (E): HA 4.851 4.851 4.830 0.021 RESID 91 (E): C 174.309 174.309 175.752 -1.443 RESID 91 (E): CA 55.065 55.065 55.587 -0.522 RESID 91 (E): CB 33.413 33.413 33.310 0.103 RESID 91 (E): H 8.963 8.963 8.633 0.330 RESID 92 (R): N 126.749 126.749 122.459 4.290 RESID 92 (R): HA 4.435 4.435 5.043 -0.608 RESID 92 (R): C 174.635 174.635 175.503 -0.868 RESID 92 (R): CA 54.831 54.831 55.525 -0.694 RESID 92 (R): CB 33.153 33.153 32.137 1.016 RESID 92 (R): H 8.944 8.944 8.578 0.366 RESID 93 (V): N 130.450 130.450 125.999 4.451 RESID 93 (V): HA 4.129 4.129 4.300 -0.171 RESID 93 (V): C 173.391 173.391 173.908 -0.517 RESID 93 (V): CA 61.554 61.554 60.691 0.863 RESID 93 (V): CB 34.326 34.326 34.901 -0.575 RESID 93 (V): H 9.096 9.096 8.131 0.965 RESID 94 (V): N 125.534 125.534 121.916 3.618 RESID 94 (V): HA 4.655 4.655 5.060 -0.405 RESID 94 (V): C 175.830 175.830 175.220 0.610 RESID 94 (V): CA 61.295 61.295 60.259 1.036 RESID 94 (V): CB 33.064 33.064 34.550 -1.486 RESID 94 (V): H 8.341 8.341 8.192 0.149 RESID 95 (K): N 128.357 128.357 126.923 1.434 RESID 95 (K): HA 4.884 4.884 4.794 0.090 RESID 95 (K): C 175.169 175.169 175.630 -0.461 RESID 95 (K): CA 54.736 54.736 55.144 -0.408 RESID 95 (K): CB 36.190 36.190 35.617 0.573 RESID 95 (K): H 9.158 9.158 9.000 0.158 RESID 96 (Q): N 128.341 128.341 123.133 5.208 RESID 96 (Q): HA 4.470 4.470 4.828 -0.358 RESID 96 (Q): C 175.665 175.665 175.834 -0.169 RESID 96 (Q): CA 54.807 54.807 54.429 0.378 RESID 96 (Q): CB 30.119 30.119 29.630 0.489 RESID 96 (Q): H 8.943 8.943 8.517 0.426 RESID 97 (R): N 127.147 127.147 121.891 5.256 RESID 97 (R): HA 4.439 4.439 4.294 0.145 RESID 97 (R): C 178.214 178.214 176.555 1.659 RESID 97 (R): CA 57.719 57.719 55.621 2.098 RESID 97 (R): CB 30.325 30.325 30.406 -0.081 RESID 97 (R): H 9.117 9.117 8.343 0.774 RESID 98 (L): N 125.934 125.934 121.887 4.047 RESID 98 (L): HA 4.342 4.342 4.155 0.187 RESID 98 (L): C 176.647 176.647 175.966 0.681 RESID 98 (L): CA 55.683 55.683 55.769 -0.086 RESID 98 (L): CB 44.063 44.063 42.752 1.312 RESID 98 (L): H 9.054 9.054 8.507 0.547 RESID 99 (F): N 119.325 119.325 118.183 1.142 RESID 99 (F): HA 4.951 4.951 4.689 0.262 RESID 99 (F): C 173.854 173.854 175.987 -2.133 RESID 99 (F): CA 56.704 56.704 57.437 -0.733 RESID 99 (F): CB 42.755 42.755 41.631 1.124 RESID 99 (F): H 8.245 8.245 7.718 0.527 RESID 100 (G): N 104.714 104.714 110.563 -5.849 RESID 100 (G): C 176.173 176.173 174.622 1.551 RESID 100 (G): CA 44.124 44.124 44.352 -0.228 RESID 100 (G): H 8.111 8.111 7.945 0.166 RESID 101 (K): N 122.597 122.597 120.540 2.057 RESID 101 (K): HA 4.112 4.112 4.096 0.016 RESID 101 (K): C 179.615 179.615 176.572 3.043 RESID 101 (K): CA 59.670 59.670 58.153 1.517 RESID 101 (K): CB 32.774 32.774 32.523 0.251 RESID 101 (K): H 9.134 9.134 8.691 0.443 RESID 102 (T): N 108.650 108.650 107.315 1.335 RESID 102 (T): HA 4.339 4.339 4.340 -0.001 RESID 102 (T): C 172.966 172.966 174.756 -1.790 RESID 102 (T): CA 61.304 61.304 61.075 0.230 RESID 102 (T): CB 68.948 68.948 69.276 -0.328 RESID 102 (T): H 8.982 8.982 7.582 1.400 RESID 103 (A): N 123.171 123.171 125.549 -2.378 RESID 103 (A): HA 3.367 3.367 3.901 -0.534 RESID 103 (A): C 178.082 178.082 177.577 0.505 RESID 103 (A): CA 54.115 54.115 53.545 0.570 RESID 103 (A): CB 17.941 17.941 17.630 0.311 RESID 103 (A): H 6.932 6.932 7.888 -0.956 RESID 104 (G): N 111.443 111.443 111.239 0.204 RESID 104 (G): C 175.274 175.274 174.225 1.049 RESID 104 (G): CA 44.484 44.484 44.429 0.055 RESID 104 (G): H 8.545 8.545 7.738 0.807 RESID 105 (R): N 119.647 119.647 121.778 -2.131 RESID 105 (R): HA 4.417 4.417 4.334 0.083 RESID 105 (R): C 174.184 174.184 174.830 -0.646 RESID 105 (R): CA 56.744 56.744 56.302 0.442 RESID 105 (R): CB 30.741 30.741 31.275 -0.534 RESID 105 (R): H 7.646 7.646 8.010 -0.364 RESID 106 (F): N 117.619 117.619 120.378 -2.759 RESID 106 (F): HA 5.423 5.423 4.725 0.698 RESID 106 (F): C 175.443 175.443 175.494 -0.051 RESID 106 (F): CA 57.188 57.188 57.569 -0.381 RESID 106 (F): CB 42.528 42.528 41.357 1.171 RESID 106 (F): H 8.745 8.745 8.425 0.320 RESID 107 (D): N 119.340 119.340 125.942 -6.602 RESID 107 (D): HA 5.178 5.178 5.185 -0.007 RESID 107 (D): C 173.615 173.615 174.776 -1.161 RESID 107 (D): CA 53.703 53.703 53.736 -0.033 RESID 107 (D): CB 45.290 45.290 43.154 2.136 RESID 107 (D): H 8.858 8.858 8.737 0.121 RESID 108 (V): N 121.639 121.639 119.239 2.400 RESID 108 (V): HA 4.913 4.913 5.397 -0.484 RESID 108 (V): C 174.762 174.762 174.428 0.334 RESID 108 (V): CA 60.832 60.832 59.600 1.232 RESID 108 (V): CB 33.939 33.939 35.431 -1.492 RESID 108 (V): H 8.550 8.550 8.568 -0.018 RESID 109 (Y): N 121.685 121.685 117.675 4.010 RESID 109 (Y): HA 5.419 5.419 4.856 0.563 RESID 109 (Y): C 173.430 173.430 173.324 0.106 RESID 109 (Y): CA 55.460 55.460 56.327 -0.867 RESID 109 (Y): CB 42.041 42.041 39.863 2.178 RESID 109 (Y): H 8.894 8.894 7.866 1.028 RESID 110 (F): N 117.355 117.355 116.750 0.605 RESID 110 (F): HA 5.845 5.845 5.688 0.157 RESID 110 (F): C 175.425 175.425 174.968 0.457 RESID 110 (F): CA 56.697 56.697 54.815 1.882 RESID 110 (F): CB 44.118 44.118 41.166 2.952 RESID 110 (F): H 8.898 8.898 7.084 1.814 RESID 111 (I): N 121.807 121.807 122.276 -0.469 RESID 111 (I): HA 5.230 5.230 4.982 0.248 RESID 111 (I): C 176.355 176.355 176.308 0.047 RESID 111 (I): CA 59.979 59.979 60.095 -0.116 RESID 111 (I): CB 39.901 39.901 40.152 -0.251 RESID 111 (I): H 9.660 9.660 8.601 1.059 RESID 112 (S): N 126.063 126.063 123.198 2.865 RESID 112 (S): HA 3.051 3.051 3.429 -0.378 RESID 112 (S): CA 56.697 56.697 57.221 -0.524 RESID 112 (S): CB 63.153 63.153 62.872 0.281 RESID 112 (S): H 9.416 9.416 8.825 0.591 RESID 113 (P): HA 4.259 4.259 4.091 0.168 RESID 113 (P): C 177.214 177.214 177.611 -0.397 RESID 113 (P): CA 64.914 64.914 65.191 -0.277 RESID 113 (P): CB 31.428 31.428 31.721 -0.293 RESID 114 (Q): N 112.298 112.298 115.656 -3.358 RESID 114 (Q): HA 4.383 4.383 4.234 0.149 RESID 114 (Q): C 175.990 175.990 176.980 -0.990 RESID 114 (Q): CA 55.814 55.814 56.143 -0.329 RESID 114 (Q): CB 28.649 28.649 28.377 0.272 RESID 114 (Q): H 7.175 7.175 8.143 -0.968 RESID 115 (G): N 108.911 108.911 106.156 2.755 RESID 115 (G): C 174.162 174.162 173.837 0.325 RESID 115 (G): CA 45.319 45.319 45.032 0.286 RESID 115 (G): H 8.150 8.150 8.305 -0.155 RESID 116 (L): N 121.038 121.038 121.925 -0.887 RESID 116 (L): HA 4.182 4.182 4.098 0.084 RESID 116 (L): C 175.187 175.187 175.688 -0.501 RESID 116 (L): CA 54.772 54.772 54.266 0.506 RESID 116 (L): CB 42.543 42.543 42.190 0.353 RESID 116 (L): H 7.166 7.166 7.397 -0.231 RESID 117 (K): N 121.584 121.584 121.531 0.053 RESID 117 (K): HA 5.269 5.269 4.270 0.999 RESID 117 (K): C 175.984 175.984 175.232 0.752 RESID 117 (K): CA 55.433 55.433 55.843 -0.410 RESID 117 (K): CB 34.563 34.563 33.401 1.163 RESID 117 (K): H 8.238 8.238 7.944 0.294 RESID 118 (F): N 121.828 121.828 122.021 -0.193 RESID 118 (F): HA 4.912 4.912 4.623 0.289 RESID 118 (F): C 176.449 176.449 174.031 2.418 RESID 118 (F): CA 58.006 58.006 57.045 0.961 RESID 118 (F): CB 42.968 42.968 42.307 0.661 RESID 118 (F): H 9.639 9.639 8.479 1.160 RESID 119 (R): N 119.546 119.546 120.459 -0.913 RESID 119 (R): HA 5.111 5.111 4.151 0.960 RESID 119 (R): C 174.704 174.704 175.032 -0.328 RESID 119 (R): CA 55.171 55.171 55.477 -0.306 RESID 119 (R): CB 31.820 31.820 31.814 0.006 RESID 119 (R): H 9.589 9.589 8.477 1.112 RESID 120 (S): N 110.737 110.737 116.691 -5.954 RESID 120 (S): HA 4.341 4.341 4.850 -0.509 RESID 120 (S): C 172.793 172.793 175.123 -2.330 RESID 120 (S): CA 56.032 56.032 57.446 -1.414 RESID 120 (S): CB 66.492 66.492 66.011 0.481 RESID 120 (S): H 7.625 7.625 7.905 -0.280 RESID 121 (K): N 125.451 125.451 124.466 0.985 RESID 121 (K): HA 3.634 3.634 4.132 -0.498 RESID 121 (K): C 178.826 178.826 178.151 0.675 RESID 121 (K): CA 59.635 59.635 59.530 0.105 RESID 121 (K): CB 31.154 31.154 31.535 -0.381 RESID 121 (K): H 8.816 8.816 8.999 -0.183 RESID 122 (S): N 115.374 115.374 116.783 -1.409 RESID 122 (S): HA 4.136 4.136 4.341 -0.205 RESID 122 (S): C 177.427 177.427 176.730 0.697 RESID 122 (S): CA 61.492 61.492 61.344 0.148 RESID 122 (S): CB 62.342 62.342 62.363 -0.021 RESID 122 (S): H 8.834 8.834 8.396 0.438 RESID 123 (S): N 118.263 118.263 116.928 1.335 RESID 123 (S): HA 4.418 4.418 4.358 0.060 RESID 123 (S): C 178.017 178.017 176.464 1.553 RESID 123 (S): CA 61.540 61.540 61.086 0.454 RESID 123 (S): CB 62.967 62.967 62.744 0.223 RESID 123 (S): H 8.043 8.043 8.120 -0.077 RESID 124 (L): N 126.780 126.780 122.891 3.889 RESID 124 (L): HA 3.648 3.648 3.570 0.078 RESID 124 (L): C 177.987 177.987 177.689 0.298 RESID 124 (L): CA 58.263 58.263 57.742 0.521 RESID 124 (L): CB 42.301 42.301 41.447 0.854 RESID 124 (L): H 7.686 7.686 7.754 -0.068 RESID 125 (A): N 121.665 121.665 119.953 1.712 RESID 125 (A): HA 3.690 3.690 3.992 -0.302 RESID 125 (A): C 180.032 180.032 179.661 0.371 RESID 125 (A): CA 55.687 55.687 54.982 0.705 RESID 125 (A): CB 17.880 17.880 18.250 -0.370 RESID 125 (A): H 8.912 8.912 8.405 0.507 RESID 126 (N): N 115.720 115.720 117.870 -2.150 RESID 126 (N): HA 4.493 4.493 4.617 -0.124 RESID 126 (N): C 177.174 177.174 176.996 0.178 RESID 126 (N): CA 56.371 56.371 55.665 0.706 RESID 126 (N): CB 38.523 38.523 38.746 -0.223 RESID 126 (N): H 7.963 7.963 8.013 -0.050 RESID 127 (Y): N 121.605 121.605 122.106 -0.501 RESID 127 (Y): HA 4.289 4.289 4.235 0.054 RESID 127 (Y): C 177.895 177.895 177.710 0.185 RESID 127 (Y): CA 61.576 61.576 61.770 -0.194 RESID 127 (Y): CB 39.051 39.051 38.440 0.611 RESID 127 (Y): H 7.746 7.746 8.448 -0.702 RESID 128 (L): N 119.365 119.365 117.952 1.413 RESID 128 (L): HA 3.798 3.798 3.454 0.344 RESID 128 (L): C 179.418 179.418 178.480 0.938 RESID 128 (L): CA 57.736 57.736 57.714 0.022 RESID 128 (L): CB 40.893 40.893 41.501 -0.608 RESID 128 (L): H 8.600 8.600 8.221 0.379 RESID 129 (H): N 115.982 115.982 117.207 -1.225 RESID 129 (H): HA 4.514 4.514 4.165 0.349 RESID 129 (H): C 178.014 178.014 177.343 0.671 RESID 129 (H): CA 58.078 58.078 59.155 -1.077 RESID 129 (H): CB 29.346 29.346 29.792 -0.446 RESID 129 (H): H 8.041 8.041 7.674 0.367 RESID 130 (K): N 119.804 119.804 118.552 1.252 RESID 130 (K): HA 4.082 4.082 3.982 0.100 RESID 130 (K): C 177.320 177.320 178.350 -1.030 RESID 130 (K): CA 58.361 58.361 58.930 -0.569 RESID 130 (K): CB 32.570 32.570 32.254 0.316 RESID 130 (K): H 8.136 8.136 7.985 0.151 RESID 131 (N): N 115.918 115.918 115.065 0.853 RESID 131 (N): HA 4.656 4.656 4.548 0.108 RESID 131 (N): C 175.335 175.335 175.665 -0.330 RESID 131 (N): CA 53.590 53.590 53.347 0.243 RESID 131 (N): CB 39.280 39.280 38.972 0.307 RESID 131 (N): H 7.663 7.663 7.638 0.025 RESID 132 (G): N 108.472 108.472 107.571 0.901 RESID 132 (G): C 174.647 174.647 173.682 0.965 RESID 132 (G): CA 46.329 46.329 44.967 1.362 RESID 132 (G): H 7.854 7.854 7.454 0.400 RESID 133 (E): N 120.028 120.028 121.971 -1.943 RESID 133 (E): HA 4.360 4.360 4.386 -0.026 RESID 133 (E): C 177.324 177.324 175.623 1.701 RESID 133 (E): CA 56.712 56.712 55.492 1.220 RESID 133 (E): CB 29.889 29.889 30.442 -0.553 RESID 133 (E): H 8.142 8.142 7.576 0.566 RESID 134 (T): N 114.986 114.986 117.070 -2.084 RESID 134 (T): HA 4.362 4.362 4.579 -0.217 RESID 134 (T): C 174.926 174.926 175.425 -0.499 RESID 134 (T): CA 62.028 62.028 62.059 -0.031 RESID 134 (T): CB 69.927 69.927 69.933 -0.006 RESID 134 (T): H 8.363 8.363 8.283 0.080 RESID 135 (S): N 118.353 118.353 117.881 0.472 RESID 135 (S): HA 4.530 4.530 4.330 0.200 RESID 135 (S): C 174.284 174.284 174.767 -0.483 RESID 135 (S): CA 59.506 59.506 59.448 0.058 RESID 135 (S): CB 63.812 63.812 63.408 0.404 RESID 135 (S): H 8.580 8.580 8.365 0.215 RESID 136 (L): N 122.995 122.995 122.059 0.936 RESID 136 (L): HA 4.456 4.456 4.312 0.144 RESID 136 (L): C 175.105 175.105 176.057 -0.952 RESID 136 (L): CA 54.521 54.521 55.418 -0.897 RESID 136 (L): CB 44.476 44.476 42.076 2.400 RESID 136 (L): H 8.048 8.048 7.858 0.190 RESID 137 (K): N 121.086 121.086 121.781 -0.695 RESID 137 (K): CA 53.066 53.066 53.310 -0.244 RESID 137 (K): CB 33.201 33.201 31.883 1.319 RESID 137 (K): H 8.786 8.786 7.956 0.830 RESID 138 (P): HA 3.956 3.956 4.416 -0.460 RESID 138 (P): C 177.652 177.652 177.756 -0.104 RESID 138 (P): CA 66.037 66.037 65.363 0.674 RESID 138 (P): CB 31.469 31.469 31.896 -0.427 RESID 139 (E): N 113.380 113.380 115.467 -2.087 RESID 139 (E): HA 4.145 4.145 3.884 0.261 RESID 139 (E): C 176.688 176.688 177.020 -0.332 RESID 139 (E): CA 58.771 58.771 57.659 1.112 RESID 139 (E): CB 28.534 28.534 28.222 0.312 RESID 139 (E): H 8.889 8.889 8.625 0.264 RESID 140 (D): N 119.519 119.519 119.177 0.342 RESID 140 (D): HA 4.304 4.304 4.271 0.033 RESID 140 (D): C 174.537 174.537 175.905 -1.368 RESID 140 (D): CA 55.908 55.908 55.424 0.484 RESID 140 (D): CB 40.873 40.873 40.906 -0.033 RESID 140 (D): H 8.027 8.027 8.292 -0.265 RESID 141 (F): N 118.825 118.825 119.037 -0.212 RESID 141 (F): HA 3.867 3.867 4.241 -0.374 RESID 141 (F): C 173.522 173.522 173.731 -0.209 RESID 141 (F): CA 57.268 57.268 56.070 1.198 RESID 141 (F): CB 39.479 39.479 39.503 -0.024 RESID 141 (F): H 7.539 7.539 7.143 0.396 RESID 142 (D): N 122.733 122.733 123.415 -0.682 RESID 142 (D): HA 4.882 4.882 4.359 0.522 RESID 142 (D): C 176.424 176.424 175.242 1.182 RESID 142 (D): CA 53.623 53.623 52.332 1.291 RESID 142 (D): CB 41.683 41.683 42.023 -0.340 RESID 142 (D): H 8.546 8.546 8.037 0.509 RESID 143 (F): N 127.545 127.545 120.580 6.965 RESID 143 (F): HA 4.508 4.508 4.374 0.134 RESID 143 (F): C 174.878 174.878 176.435 -1.557 RESID 143 (F): CA 59.002 59.002 58.989 0.013 RESID 143 (F): CB 39.504 39.504 39.510 -0.006 RESID 143 (F): H 9.406 9.406 8.444 0.962 RESID 144 (T): N 114.719 114.719 114.801 -0.082 RESID 144 (T): HA 4.581 4.581 4.193 0.388 RESID 144 (T): CA 62.519 62.519 64.361 -1.842 RESID 144 (T): CB 70.241 70.241 68.641 1.600 RESID 144 (T): H 8.360 8.360 8.516 -0.156 RESID 145 (V): HA 3.992 3.992 3.867 0.125 RESID 145 (V): C 176.097 176.097 175.110 0.987 RESID 145 (V): CA 62.742 62.742 62.213 0.529 RESID 145 (V): CB 32.515 32.515 31.672 0.843 RESID 145 (V): H 8.856 8.856 7.613 1.243 RESID 146 (L): N 124.454 124.454 122.177 2.277 RESID 146 (L): HA 4.366 4.366 4.652 -0.286 RESID 146 (L): C 176.924 176.924 176.600 0.324 RESID 146 (L): CA 54.963 54.963 55.719 -0.756 RESID 146 (L): CB 42.438 42.438 42.522 -0.083 RESID 146 (L): H 8.082 8.082 8.154 -0.072 RESID 147 (S): N 117.581 117.581 120.799 -3.218 RESID 147 (S): HA 4.589 4.589 4.458 0.131 RESID 147 (S): C 173.419 173.419 173.971 -0.552 RESID 147 (S): CA 58.281 58.281 59.038 -0.757 RESID 147 (S): CB 63.886 63.886 63.957 -0.071 RESID 147 (S): H 8.216 8.216 9.175 -0.959 N HA C CA CB H RESID 80 (T): -1.614 -0.082 1.026 -0.082 -0.536 0.464 RESID 81 (E): 2.154 0.010 0.195 0.432 1.090 -0.082 RESID 82 (C): -0.951 0.379 -1.460 -1.923 -0.034 -0.222 RESID 83 (R): 3.547 0.425 1.376 -1.273 1.544 0.027 RESID 84 (K): 3.288 ----- 0.375 -2.073 0.749 0.480 RESID 85 (S): 1.211 -0.068 0.755 -0.224 -1.092 -0.200 RESID 86 (V): 0.856 -0.152 ----- 0.893 0.004 0.258 RESID 87 (P): ----- -0.434 -1.183 0.986 0.072 ----- RESID 88 (C): -0.135 -0.359 0.187 1.921 -2.075 0.028 RESID 89 (G): 5.025 ----- 0.664 0.481 ----- 0.478 RESID 90 (W): 1.747 -0.226 -1.236 0.855 -1.394 0.898 RESID 91 (E): -0.061 0.021 -1.443 -0.522 0.103 0.330 RESID 92 (R): 4.290 -0.608 -0.868 -0.694 1.016 0.366 RESID 93 (V): 4.451 -0.171 -0.517 0.863 -0.575 0.965 RESID 94 (V): 3.618 -0.405 0.610 1.036 -1.486 0.149 RESID 95 (K): 1.434 0.090 -0.461 -0.408 0.573 0.158 RESID 96 (Q): 5.208 -0.358 -0.169 0.378 0.489 0.426 RESID 97 (R): 5.256 0.145 1.659 2.098 -0.081 0.774 RESID 98 (L): 4.047 0.187 0.681 -0.086 1.312 0.547 RESID 99 (F): 1.142 0.262 -2.133 -0.733 1.124 0.527 RESID 100 (G): -5.849 ----- 1.551 -0.228 ----- 0.166 RESID 101 (K): 2.057 0.016 3.043 1.517 0.251 0.443 RESID 102 (T): 1.335 -0.001 -1.790 0.230 -0.328 1.400 RESID 103 (A): -2.378 -0.534 0.505 0.570 0.311 -0.956 RESID 104 (G): 0.204 ----- 1.049 0.055 ----- 0.807 RESID 105 (R): -2.131 0.083 -0.646 0.442 -0.534 -0.364 RESID 106 (F): -2.759 0.698 -0.051 -0.381 1.171 0.320 RESID 107 (D): -6.602 -0.007 -1.161 -0.033 2.136 0.121 RESID 108 (V): 2.400 -0.484 0.334 1.232 -1.492 -0.018 RESID 109 (Y): 4.010 0.563 0.106 -0.867 2.178 1.028 RESID 110 (F): 0.605 0.157 0.457 1.882 2.952 1.814 RESID 111 (I): -0.469 0.248 0.047 -0.116 -0.251 1.059 RESID 112 (S): 2.865 -0.378 ----- -0.524 0.281 0.591 RESID 113 (P): ----- 0.168 -0.397 -0.277 -0.293 ----- RESID 114 (Q): -3.358 0.149 -0.990 -0.329 0.272 -0.968 RESID 115 (G): 2.755 ----- 0.325 0.286 ----- -0.155 RESID 116 (L): -0.887 0.084 -0.501 0.506 0.353 -0.231 RESID 117 (K): 0.053 0.999 0.752 -0.410 1.163 0.294 RESID 118 (F): -0.193 0.289 2.418 0.961 0.661 1.160 RESID 119 (R): -0.913 0.960 -0.328 -0.306 0.006 1.112 RESID 120 (S): -5.954 -0.509 -2.330 -1.414 0.481 -0.280 RESID 121 (K): 0.985 -0.498 0.675 0.105 -0.381 -0.183 RESID 122 (S): -1.409 -0.205 0.697 0.148 -0.021 0.438 RESID 123 (S): 1.335 0.060 1.553 0.454 0.223 -0.077 RESID 124 (L): 3.889 0.078 0.298 0.521 0.854 -0.068 RESID 125 (A): 1.712 -0.302 0.371 0.705 -0.370 0.507 RESID 126 (N): -2.150 -0.124 0.178 0.706 -0.223 -0.050 RESID 127 (Y): -0.501 0.054 0.185 -0.194 0.611 -0.702 RESID 128 (L): 1.413 0.344 0.938 0.022 -0.608 0.379 RESID 129 (H): -1.225 0.349 0.671 -1.077 -0.446 0.367 RESID 130 (K): 1.252 0.100 -1.030 -0.569 0.316 0.151 RESID 131 (N): 0.853 0.108 -0.330 0.243 0.307 0.025 RESID 132 (G): 0.901 ----- 0.965 1.362 ----- 0.400 RESID 133 (E): -1.943 -0.026 1.701 1.220 -0.553 0.566 RESID 134 (T): -2.084 -0.217 -0.499 -0.031 -0.006 0.080 RESID 135 (S): 0.472 0.200 -0.483 0.058 0.404 0.215 RESID 136 (L): 0.936 0.144 -0.952 -0.897 2.400 0.190 RESID 137 (K): -0.695 ----- ----- -0.244 1.319 0.830 RESID 138 (P): ----- -0.460 -0.104 0.674 -0.427 ----- RESID 139 (E): -2.087 0.261 -0.332 1.112 0.312 0.264 RESID 140 (D): 0.342 0.033 -1.368 0.484 -0.033 -0.265 RESID 141 (F): -0.212 -0.374 -0.209 1.198 -0.024 0.396 RESID 142 (D): -0.682 0.522 1.182 1.291 -0.340 0.509 RESID 143 (F): 6.965 0.134 -1.557 0.013 -0.006 0.962 RESID 144 (T): -0.082 0.388 ----- -1.842 1.600 -0.156 RESID 145 (V): ----- 0.125 0.987 0.529 0.843 1.243 RESID 146 (L): 2.277 -0.286 0.324 -0.756 -0.083 -0.072 RESID 147 (S): -3.218 0.131 -0.552 -0.757 -0.071 -0.959 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 64 Average Difference: -0.568 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 70 Average Difference: -0.071 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 65 Average Difference: -0.067 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 69 Average Difference: -0.117 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 64 Average Difference: -0.282 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 65 Average Difference: -0.288 +/- 0.544 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.011 -0.051 RESID 79 (S): CA 58.539 58.539 58.041 0.498 RESID 79 (S): CB 64.005 64.005 64.127 -0.122 RESID 80 (T): N 115.664 115.664 113.495 2.169 RESID 80 (T): HA 4.389 4.389 4.361 0.028 RESID 80 (T): C 174.574 174.574 174.611 -0.037 RESID 80 (T): CA 62.123 62.123 61.626 0.497 RESID 80 (T): CB 69.660 69.660 69.614 0.047 RESID 80 (T): H 8.340 8.340 8.114 0.226 RESID 81 (E): N 123.120 123.120 122.370 0.750 RESID 81 (E): HA 4.315 4.315 4.223 0.092 RESID 81 (E): C 176.123 176.123 176.290 -0.167 RESID 81 (E): CA 56.672 56.672 56.229 0.443 RESID 81 (E): CB 30.260 30.260 29.168 1.092 RESID 81 (E): H 8.434 8.434 8.689 -0.255 RESID 82 (C): N 120.924 120.924 124.109 -3.185 RESID 82 (C): HA 4.485 4.485 4.082 0.403 RESID 82 (C): C 174.341 174.341 174.429 -0.088 RESID 82 (C): CA 58.456 58.456 60.094 -1.638 RESID 82 (C): CB 27.989 27.989 26.860 1.129 RESID 82 (C): H 8.392 8.392 8.643 -0.251 RESID 83 (R): N 124.156 124.156 122.865 1.291 RESID 83 (R): HA 4.367 4.367 4.236 0.131 RESID 83 (R): C 176.140 176.140 176.089 0.051 RESID 83 (R): CA 56.268 56.268 56.320 -0.052 RESID 83 (R): CB 30.862 30.862 31.599 -0.738 RESID 83 (R): H 8.478 8.478 8.292 0.186 RESID 84 (K): N 122.766 122.766 121.356 1.410 RESID 84 (K): C 176.555 176.555 175.760 0.795 RESID 84 (K): CA 55.975 55.975 57.300 -1.325 RESID 84 (K): CB 33.334 33.334 31.922 1.411 RESID 84 (K): H 8.413 8.413 8.524 -0.111 RESID 85 (S): N 118.305 118.305 118.187 0.118 RESID 85 (S): HA 4.408 4.408 4.357 0.051 RESID 85 (S): C 173.669 173.669 172.869 0.800 RESID 85 (S): CA 58.288 58.288 58.265 0.023 RESID 85 (S): CB 63.932 63.932 63.748 0.184 RESID 85 (S): H 8.440 8.440 7.958 0.482 RESID 86 (V): N 123.628 123.628 124.492 -0.864 RESID 86 (V): HA 4.285 4.285 4.452 -0.167 RESID 86 (V): CA 60.169 60.169 59.591 0.578 RESID 86 (V): CB 33.380 33.380 32.078 1.302 RESID 86 (V): H 8.279 8.279 8.125 0.154 RESID 87 (P): HA 4.201 4.201 4.625 -0.424 RESID 87 (P): C 175.673 175.673 177.407 -1.734 RESID 87 (P): CA 63.622 63.622 62.025 1.597 RESID 87 (P): CB 32.040 32.040 32.397 -0.357 RESID 88 (C): N 120.983 120.983 123.247 -2.264 RESID 88 (C): HA 4.244 4.244 4.281 -0.037 RESID 88 (C): C 176.345 176.345 176.173 0.172 RESID 88 (C): CA 61.162 61.162 61.449 -0.287 RESID 88 (C): CB 26.920 26.920 27.844 -0.924 RESID 88 (C): H 8.393 8.393 8.439 -0.046 RESID 89 (G): N 115.997 115.997 115.012 0.985 RESID 89 (G): C 174.168 174.168 173.556 0.612 RESID 89 (G): CA 45.450 45.450 44.815 0.636 RESID 89 (G): H 9.011 9.011 8.559 0.452 RESID 90 (W): N 121.603 121.603 121.310 0.293 RESID 90 (W): HA 4.972 4.972 4.981 -0.009 RESID 90 (W): C 175.327 175.327 176.500 -1.173 RESID 90 (W): CA 57.469 57.469 57.175 0.294 RESID 90 (W): CB 29.505 29.505 30.758 -1.253 RESID 90 (W): H 8.406 8.406 7.652 0.754 RESID 91 (E): N 119.691 119.691 121.160 -1.469 RESID 91 (E): HA 4.851 4.851 4.838 0.013 RESID 91 (E): C 174.309 174.309 175.173 -0.864 RESID 91 (E): CA 55.065 55.065 54.972 0.092 RESID 91 (E): CB 33.413 33.413 33.758 -0.345 RESID 91 (E): H 8.963 8.963 8.536 0.427 RESID 92 (R): N 126.749 126.749 123.640 3.109 RESID 92 (R): HA 4.435 4.435 5.179 -0.744 RESID 92 (R): C 174.635 174.635 174.962 -0.327 RESID 92 (R): CA 54.831 54.831 55.279 -0.448 RESID 92 (R): CB 33.153 33.153 32.371 0.782 RESID 92 (R): H 8.944 8.944 8.586 0.358 RESID 93 (V): N 130.450 130.450 126.813 3.637 RESID 93 (V): HA 4.129 4.129 4.343 -0.214 RESID 93 (V): C 173.391 173.391 173.927 -0.536 RESID 93 (V): CA 61.554 61.554 60.547 1.007 RESID 93 (V): CB 34.326 34.326 35.170 -0.844 RESID 93 (V): H 9.096 9.096 8.299 0.797 RESID 94 (V): N 125.534 125.534 120.838 4.696 RESID 94 (V): HA 4.655 4.655 5.168 -0.513 RESID 94 (V): C 175.830 175.830 175.235 0.595 RESID 94 (V): CA 61.295 61.295 60.233 1.062 RESID 94 (V): CB 33.064 33.064 34.339 -1.275 RESID 94 (V): H 8.341 8.341 8.258 0.083 RESID 95 (K): N 128.357 128.357 125.461 2.896 RESID 95 (K): HA 4.884 4.884 4.693 0.191 RESID 95 (K): C 175.169 175.169 175.180 -0.011 RESID 95 (K): CA 54.736 54.736 54.828 -0.092 RESID 95 (K): CB 36.190 36.190 35.235 0.955 RESID 95 (K): H 9.158 9.158 8.992 0.166 RESID 96 (Q): N 128.341 128.341 126.023 2.318 RESID 96 (Q): HA 4.470 4.470 4.191 0.279 RESID 96 (Q): C 175.665 175.665 176.141 -0.476 RESID 96 (Q): CA 54.807 54.807 56.070 -1.263 RESID 96 (Q): CB 30.119 30.119 29.592 0.527 RESID 96 (Q): H 8.943 8.943 8.665 0.278 RESID 97 (R): N 127.147 127.147 125.095 2.052 RESID 97 (R): HA 4.439 4.439 4.205 0.234 RESID 97 (R): C 178.214 178.214 175.951 2.263 RESID 97 (R): CA 57.719 57.719 56.007 1.712 RESID 97 (R): CB 30.325 30.325 30.279 0.046 RESID 97 (R): H 9.117 9.117 8.202 0.915 RESID 98 (L): N 125.934 125.934 119.709 6.225 RESID 98 (L): HA 4.342 4.342 3.567 0.775 RESID 98 (L): C 176.647 176.647 176.203 0.444 RESID 98 (L): CA 55.683 55.683 55.816 -0.133 RESID 98 (L): CB 44.063 44.063 41.570 2.493 RESID 98 (L): H 9.054 9.054 8.116 0.938 RESID 99 (F): N 119.325 119.325 114.397 4.928 RESID 99 (F): HA 4.951 4.951 4.541 0.410 RESID 99 (F): C 173.854 173.854 175.648 -1.794 RESID 99 (F): CA 56.704 56.704 57.481 -0.777 RESID 99 (F): CB 42.755 42.755 41.173 1.582 RESID 99 (F): H 8.245 8.245 7.731 0.514 RESID 100 (G): N 104.714 104.714 109.840 -5.126 RESID 100 (G): C 176.173 176.173 173.689 2.484 RESID 100 (G): CA 44.124 44.124 45.096 -0.972 RESID 100 (G): H 8.111 8.111 8.754 -0.643 RESID 101 (K): N 122.597 122.597 120.457 2.140 RESID 101 (K): HA 4.112 4.112 4.451 -0.339 RESID 101 (K): C 179.615 179.615 177.749 1.866 RESID 101 (K): CA 59.670 59.670 59.063 0.607 RESID 101 (K): CB 32.774 32.774 32.442 0.332 RESID 101 (K): H 9.134 9.134 8.533 0.601 RESID 102 (T): N 108.650 108.650 112.865 -4.215 RESID 102 (T): HA 4.339 4.339 4.400 -0.061 RESID 102 (T): C 172.966 172.966 174.150 -1.184 RESID 102 (T): CA 61.304 61.304 61.292 0.012 RESID 102 (T): CB 68.948 68.948 69.188 -0.240 RESID 102 (T): H 8.982 8.982 7.836 1.146 RESID 103 (A): N 123.171 123.171 124.097 -0.926 RESID 103 (A): HA 3.367 3.367 3.999 -0.632 RESID 103 (A): C 178.082 178.082 178.606 -0.524 RESID 103 (A): CA 54.115 54.115 53.811 0.304 RESID 103 (A): CB 17.941 17.941 18.731 -0.790 RESID 103 (A): H 6.932 6.932 7.797 -0.865 RESID 104 (G): N 111.443 111.443 110.462 0.981 RESID 104 (G): C 175.274 175.274 174.628 0.646 RESID 104 (G): CA 44.484 44.484 44.960 -0.476 RESID 104 (G): H 8.545 8.545 8.659 -0.114 RESID 105 (R): N 119.647 119.647 121.992 -2.345 RESID 105 (R): HA 4.417 4.417 4.353 0.064 RESID 105 (R): C 174.184 174.184 174.981 -0.797 RESID 105 (R): CA 56.744 56.744 56.413 0.331 RESID 105 (R): CB 30.741 30.741 31.138 -0.397 RESID 105 (R): H 7.646 7.646 7.918 -0.272 RESID 106 (F): N 117.619 117.619 119.334 -1.715 RESID 106 (F): HA 5.423 5.423 4.618 0.805 RESID 106 (F): C 175.443 175.443 175.523 -0.080 RESID 106 (F): CA 57.188 57.188 57.498 -0.311 RESID 106 (F): CB 42.528 42.528 41.969 0.559 RESID 106 (F): H 8.745 8.745 8.309 0.436 RESID 107 (D): N 119.340 119.340 124.033 -4.693 RESID 107 (D): HA 5.178 5.178 5.181 -0.003 RESID 107 (D): C 173.615 173.615 174.651 -1.036 RESID 107 (D): CA 53.703 53.703 53.683 0.020 RESID 107 (D): CB 45.290 45.290 43.491 1.799 RESID 107 (D): H 8.858 8.858 8.470 0.388 RESID 108 (V): N 121.639 121.639 118.276 3.363 RESID 108 (V): HA 4.913 4.913 5.379 -0.466 RESID 108 (V): C 174.762 174.762 173.945 0.817 RESID 108 (V): CA 60.832 60.832 59.912 0.920 RESID 108 (V): CB 33.939 33.939 35.689 -1.750 RESID 108 (V): H 8.550 8.550 8.498 0.052 RESID 109 (Y): N 121.685 121.685 117.805 3.880 RESID 109 (Y): HA 5.419 5.419 4.874 0.545 RESID 109 (Y): C 173.430 173.430 173.352 0.078 RESID 109 (Y): CA 55.460 55.460 56.238 -0.778 RESID 109 (Y): CB 42.041 42.041 40.012 2.029 RESID 109 (Y): H 8.894 8.894 8.079 0.815 RESID 110 (F): N 117.355 117.355 117.105 0.250 RESID 110 (F): HA 5.845 5.845 5.704 0.141 RESID 110 (F): C 175.425 175.425 175.147 0.278 RESID 110 (F): CA 56.697 56.697 54.859 1.838 RESID 110 (F): CB 44.118 44.118 40.812 3.306 RESID 110 (F): H 8.898 8.898 6.977 1.921 RESID 111 (I): N 121.807 121.807 122.160 -0.353 RESID 111 (I): HA 5.230 5.230 4.778 0.452 RESID 111 (I): C 176.355 176.355 175.687 0.668 RESID 111 (I): CA 59.979 59.979 60.265 -0.286 RESID 111 (I): CB 39.901 39.901 40.233 -0.332 RESID 111 (I): H 9.660 9.660 9.098 0.562 RESID 112 (S): N 126.063 126.063 122.277 3.786 RESID 112 (S): HA 3.051 3.051 4.023 -0.972 RESID 112 (S): CA 56.697 56.697 55.531 1.167 RESID 112 (S): CB 63.153 63.153 63.927 -0.774 RESID 112 (S): H 9.416 9.416 8.355 1.061 RESID 113 (P): HA 4.259 4.259 4.284 -0.025 RESID 113 (P): C 177.214 177.214 177.658 -0.444 RESID 113 (P): CA 64.914 64.914 64.725 0.189 RESID 113 (P): CB 31.428 31.428 31.630 -0.202 RESID 114 (Q): N 112.298 112.298 117.453 -5.155 RESID 114 (Q): HA 4.383 4.383 4.257 0.126 RESID 114 (Q): C 175.990 175.990 176.837 -0.847 RESID 114 (Q): CA 55.814 55.814 55.510 0.305 RESID 114 (Q): CB 28.649 28.649 28.629 0.020 RESID 114 (Q): H 7.175 7.175 8.061 -0.886 RESID 115 (G): N 108.911 108.911 106.239 2.672 RESID 115 (G): C 174.162 174.162 174.030 0.132 RESID 115 (G): CA 45.319 45.319 45.296 0.023 RESID 115 (G): H 8.150 8.150 7.774 0.376 RESID 116 (L): N 121.038 121.038 121.982 -0.944 RESID 116 (L): HA 4.182 4.182 4.158 0.024 RESID 116 (L): C 175.187 175.187 175.570 -0.383 RESID 116 (L): CA 54.772 54.772 54.349 0.423 RESID 116 (L): CB 42.543 42.543 42.951 -0.408 RESID 116 (L): H 7.166 7.166 7.684 -0.518 RESID 117 (K): N 121.584 121.584 120.326 1.258 RESID 117 (K): HA 5.269 5.269 4.502 0.767 RESID 117 (K): C 175.984 175.984 175.251 0.733 RESID 117 (K): CA 55.433 55.433 55.254 0.179 RESID 117 (K): CB 34.563 34.563 34.299 0.264 RESID 117 (K): H 8.238 8.238 7.733 0.505 RESID 118 (F): N 121.828 121.828 120.023 1.805 RESID 118 (F): HA 4.912 4.912 4.559 0.353 RESID 118 (F): C 176.449 176.449 173.387 3.062 RESID 118 (F): CA 58.006 58.006 57.614 0.392 RESID 118 (F): CB 42.968 42.968 42.526 0.442 RESID 118 (F): H 9.639 9.639 7.965 1.674 RESID 119 (R): N 119.546 119.546 120.603 -1.057 RESID 119 (R): HA 5.111 5.111 4.281 0.830 RESID 119 (R): C 174.704 174.704 174.922 -0.218 RESID 119 (R): CA 55.171 55.171 55.611 -0.440 RESID 119 (R): CB 31.820 31.820 32.990 -1.170 RESID 119 (R): H 9.589 9.589 8.737 0.852 RESID 120 (S): N 110.737 110.737 115.328 -4.591 RESID 120 (S): HA 4.341 4.341 4.932 -0.591 RESID 120 (S): C 172.793 172.793 174.812 -2.019 RESID 120 (S): CA 56.032 56.032 57.278 -1.246 RESID 120 (S): CB 66.492 66.492 66.393 0.099 RESID 120 (S): H 7.625 7.625 7.657 -0.032 RESID 121 (K): N 125.451 125.451 122.667 2.784 RESID 121 (K): HA 3.634 3.634 4.292 -0.658 RESID 121 (K): C 178.826 178.826 178.574 0.252 RESID 121 (K): CA 59.635 59.635 59.580 0.055 RESID 121 (K): CB 31.154 31.154 32.057 -0.903 RESID 121 (K): H 8.816 8.816 8.985 -0.169 RESID 122 (S): N 115.374 115.374 115.642 -0.268 RESID 122 (S): HA 4.136 4.136 4.303 -0.167 RESID 122 (S): C 177.427 177.427 176.319 1.108 RESID 122 (S): CA 61.492 61.492 61.268 0.224 RESID 122 (S): CB 62.342 62.342 62.762 -0.420 RESID 122 (S): H 8.834 8.834 8.349 0.485 RESID 123 (S): N 118.263 118.263 118.468 -0.205 RESID 123 (S): HA 4.418 4.418 4.247 0.171 RESID 123 (S): C 178.017 178.017 176.639 1.378 RESID 123 (S): CA 61.540 61.540 61.439 0.101 RESID 123 (S): CB 62.967 62.967 62.893 0.074 RESID 123 (S): H 8.043 8.043 7.870 0.173 RESID 124 (L): N 126.780 126.780 122.678 4.102 RESID 124 (L): HA 3.648 3.648 3.573 0.075 RESID 124 (L): C 177.987 177.987 177.910 0.077 RESID 124 (L): CA 58.263 58.263 57.312 0.951 RESID 124 (L): CB 42.301 42.301 41.206 1.095 RESID 124 (L): H 7.686 7.686 7.613 0.073 RESID 125 (A): N 121.665 121.665 120.578 1.087 RESID 125 (A): HA 3.690 3.690 3.974 -0.284 RESID 125 (A): C 180.032 180.032 179.657 0.375 RESID 125 (A): CA 55.687 55.687 55.105 0.582 RESID 125 (A): CB 17.880 17.880 18.354 -0.474 RESID 125 (A): H 8.912 8.912 8.088 0.824 RESID 126 (N): N 115.720 115.720 118.008 -2.288 RESID 126 (N): HA 4.493 4.493 4.637 -0.144 RESID 126 (N): C 177.174 177.174 177.336 -0.162 RESID 126 (N): CA 56.371 56.371 55.558 0.813 RESID 126 (N): CB 38.523 38.523 38.427 0.096 RESID 126 (N): H 7.963 7.963 8.099 -0.136 RESID 127 (Y): N 121.605 121.605 122.917 -1.312 RESID 127 (Y): HA 4.289 4.289 4.269 0.020 RESID 127 (Y): C 177.895 177.895 177.293 0.602 RESID 127 (Y): CA 61.576 61.576 61.701 -0.125 RESID 127 (Y): CB 39.051 39.051 38.388 0.663 RESID 127 (Y): H 7.746 7.746 8.424 -0.678 RESID 128 (L): N 119.365 119.365 118.290 1.075 RESID 128 (L): HA 3.798 3.798 3.446 0.352 RESID 128 (L): C 179.418 179.418 178.760 0.658 RESID 128 (L): CA 57.736 57.736 57.664 0.072 RESID 128 (L): CB 40.893 40.893 41.739 -0.846 RESID 128 (L): H 8.600 8.600 8.258 0.342 RESID 129 (H): N 115.982 115.982 116.977 -0.995 RESID 129 (H): HA 4.514 4.514 4.228 0.286 RESID 129 (H): C 178.014 178.014 177.538 0.476 RESID 129 (H): CA 58.078 58.078 59.007 -0.929 RESID 129 (H): CB 29.346 29.346 29.820 -0.474 RESID 129 (H): H 8.041 8.041 7.744 0.297 RESID 130 (K): N 119.804 119.804 119.189 0.615 RESID 130 (K): HA 4.082 4.082 3.985 0.097 RESID 130 (K): C 177.320 177.320 178.285 -0.965 RESID 130 (K): CA 58.361 58.361 58.769 -0.408 RESID 130 (K): CB 32.570 32.570 32.338 0.232 RESID 130 (K): H 8.136 8.136 7.955 0.181 RESID 131 (N): N 115.918 115.918 114.279 1.639 RESID 131 (N): HA 4.656 4.656 4.621 0.035 RESID 131 (N): C 175.335 175.335 176.062 -0.727 RESID 131 (N): CA 53.590 53.590 53.300 0.290 RESID 131 (N): CB 39.280 39.280 38.816 0.464 RESID 131 (N): H 7.663 7.663 7.663 0.000 RESID 132 (G): N 108.472 108.472 107.487 0.985 RESID 132 (G): C 174.647 174.647 173.748 0.899 RESID 132 (G): CA 46.329 46.329 45.060 1.269 RESID 132 (G): H 7.854 7.854 7.430 0.424 RESID 133 (E): N 120.028 120.028 121.909 -1.881 RESID 133 (E): HA 4.360 4.360 4.407 -0.047 RESID 133 (E): C 177.324 177.324 175.007 2.317 RESID 133 (E): CA 56.712 56.712 55.194 1.518 RESID 133 (E): CB 29.889 29.889 30.679 -0.790 RESID 133 (E): H 8.142 8.142 7.679 0.463 RESID 134 (T): N 114.986 114.986 116.184 -1.198 RESID 134 (T): HA 4.362 4.362 4.664 -0.302 RESID 134 (T): C 174.926 174.926 175.539 -0.613 RESID 134 (T): CA 62.028 62.028 61.075 0.953 RESID 134 (T): CB 69.927 69.927 69.735 0.192 RESID 134 (T): H 8.363 8.363 8.280 0.083 RESID 135 (S): N 118.353 118.353 118.023 0.330 RESID 135 (S): HA 4.530 4.530 4.210 0.320 RESID 135 (S): C 174.284 174.284 175.177 -0.893 RESID 135 (S): CA 59.506 59.506 59.840 -0.334 RESID 135 (S): CB 63.812 63.812 63.158 0.654 RESID 135 (S): H 8.580 8.580 8.158 0.422 RESID 136 (L): N 122.995 122.995 123.990 -0.995 RESID 136 (L): HA 4.456 4.456 4.311 0.145 RESID 136 (L): C 175.105 175.105 175.899 -0.794 RESID 136 (L): CA 54.521 54.521 54.670 -0.149 RESID 136 (L): CB 44.476 44.476 42.617 1.859 RESID 136 (L): H 8.048 8.048 7.727 0.321 RESID 137 (K): N 121.086 121.086 121.826 -0.740 RESID 137 (K): CA 53.066 53.066 53.968 -0.902 RESID 137 (K): CB 33.201 33.201 33.546 -0.345 RESID 137 (K): H 8.786 8.786 8.096 0.690 RESID 138 (P): HA 3.956 3.956 4.440 -0.484 RESID 138 (P): C 177.652 177.652 178.054 -0.402 RESID 138 (P): CA 66.037 66.037 65.516 0.521 RESID 138 (P): CB 31.469 31.469 31.800 -0.331 RESID 139 (E): N 113.380 113.380 114.348 -0.968 RESID 139 (E): HA 4.145 4.145 3.790 0.355 RESID 139 (E): C 176.688 176.688 176.710 -0.022 RESID 139 (E): CA 58.771 58.771 57.540 1.231 RESID 139 (E): CB 28.534 28.534 28.470 0.064 RESID 139 (E): H 8.889 8.889 8.188 0.701 RESID 140 (D): N 119.519 119.519 118.232 1.287 RESID 140 (D): HA 4.304 4.304 4.400 -0.096 RESID 140 (D): C 174.537 174.537 175.935 -1.398 RESID 140 (D): CA 55.908 55.908 55.389 0.519 RESID 140 (D): CB 40.873 40.873 41.548 -0.675 RESID 140 (D): H 8.027 8.027 7.914 0.113 RESID 141 (F): N 118.825 118.825 117.786 1.039 RESID 141 (F): HA 3.867 3.867 4.309 -0.442 RESID 141 (F): C 173.522 173.522 173.966 -0.444 RESID 141 (F): CA 57.268 57.268 56.432 0.836 RESID 141 (F): CB 39.479 39.479 39.104 0.375 RESID 141 (F): H 7.539 7.539 7.042 0.497 RESID 142 (D): N 122.733 122.733 125.552 -2.819 RESID 142 (D): HA 4.882 4.882 4.602 0.280 RESID 142 (D): C 176.424 176.424 175.647 0.777 RESID 142 (D): CA 53.623 53.623 53.050 0.573 RESID 142 (D): CB 41.683 41.683 43.097 -1.414 RESID 142 (D): H 8.546 8.546 8.435 0.111 RESID 143 (F): N 127.545 127.545 121.561 5.984 RESID 143 (F): HA 4.508 4.508 4.739 -0.231 RESID 143 (F): C 174.878 174.878 175.366 -0.488 RESID 143 (F): CA 59.002 59.002 57.918 1.084 RESID 143 (F): CB 39.504 39.504 38.847 0.657 RESID 143 (F): H 9.406 9.406 8.452 0.954 RESID 144 (T): N 114.719 114.719 112.368 2.351 RESID 144 (T): HA 4.581 4.581 3.825 0.756 RESID 144 (T): CA 62.519 62.519 60.662 1.857 RESID 144 (T): CB 70.241 70.241 69.368 0.873 RESID 144 (T): H 8.360 8.360 6.932 1.428 RESID 145 (V): HA 3.992 3.992 4.118 -0.126 RESID 145 (V): C 176.097 176.097 175.476 0.621 RESID 145 (V): CA 62.742 62.742 62.341 0.401 RESID 145 (V): CB 32.515 32.515 31.922 0.593 RESID 145 (V): H 8.856 8.856 8.189 0.667 RESID 146 (L): N 124.454 124.454 117.854 6.600 RESID 146 (L): HA 4.366 4.366 4.589 -0.223 RESID 146 (L): C 176.924 176.924 176.794 0.130 RESID 146 (L): CA 54.963 54.963 54.341 0.622 RESID 146 (L): CB 42.438 42.438 42.187 0.251 RESID 146 (L): H 8.082 8.082 7.581 0.501 RESID 147 (S): N 117.581 117.581 118.564 -0.983 RESID 147 (S): HA 4.589 4.589 3.986 0.603 RESID 147 (S): C 173.419 173.419 174.807 -1.388 RESID 147 (S): CA 58.281 58.281 60.350 -2.069 RESID 147 (S): CB 63.886 63.886 62.721 1.165 RESID 147 (S): H 8.216 8.216 8.810 -0.594 N HA C CA CB H RESID 80 (T): 2.169 0.028 -0.037 0.497 0.047 0.226 RESID 81 (E): 0.750 0.092 -0.167 0.443 1.092 -0.255 RESID 82 (C): -3.185 0.403 -0.088 -1.638 1.129 -0.251 RESID 83 (R): 1.291 0.131 0.051 -0.052 -0.738 0.186 RESID 84 (K): 1.410 ----- 0.795 -1.325 1.411 -0.111 RESID 85 (S): 0.118 0.051 0.800 0.023 0.184 0.482 RESID 86 (V): -0.864 -0.167 ----- 0.578 1.302 0.154 RESID 87 (P): ----- -0.424 -1.734 1.597 -0.357 ----- RESID 88 (C): -2.264 -0.037 0.172 -0.287 -0.924 -0.046 RESID 89 (G): 0.985 ----- 0.612 0.636 ----- 0.452 RESID 90 (W): 0.293 -0.009 -1.173 0.294 -1.253 0.754 RESID 91 (E): -1.469 0.013 -0.864 0.092 -0.345 0.427 RESID 92 (R): 3.109 -0.744 -0.327 -0.448 0.782 0.358 RESID 93 (V): 3.637 -0.214 -0.536 1.007 -0.844 0.797 RESID 94 (V): 4.696 -0.513 0.595 1.062 -1.275 0.083 RESID 95 (K): 2.896 0.191 -0.011 -0.092 0.955 0.166 RESID 96 (Q): 2.318 0.279 -0.476 -1.263 0.527 0.278 RESID 97 (R): 2.052 0.234 2.263 1.712 0.046 0.915 RESID 98 (L): 6.225 0.775 0.444 -0.133 2.493 0.938 RESID 99 (F): 4.928 0.410 -1.794 -0.777 1.582 0.514 RESID 100 (G): -5.126 ----- 2.484 -0.972 ----- -0.643 RESID 101 (K): 2.140 -0.339 1.866 0.607 0.332 0.601 RESID 102 (T): -4.215 -0.061 -1.184 0.012 -0.240 1.146 RESID 103 (A): -0.926 -0.632 -0.524 0.304 -0.790 -0.865 RESID 104 (G): 0.981 ----- 0.646 -0.476 ----- -0.114 RESID 105 (R): -2.345 0.064 -0.797 0.331 -0.397 -0.272 RESID 106 (F): -1.715 0.805 -0.080 -0.311 0.559 0.436 RESID 107 (D): -4.693 -0.003 -1.036 0.020 1.799 0.388 RESID 108 (V): 3.363 -0.466 0.817 0.920 -1.750 0.052 RESID 109 (Y): 3.880 0.545 0.078 -0.778 2.029 0.815 RESID 110 (F): 0.250 0.141 0.278 1.838 3.306 1.921 RESID 111 (I): -0.353 0.452 0.668 -0.286 -0.332 0.562 RESID 112 (S): 3.786 -0.972 ----- 1.167 -0.774 1.061 RESID 113 (P): ----- -0.025 -0.444 0.189 -0.202 ----- RESID 114 (Q): -5.155 0.126 -0.847 0.305 0.020 -0.886 RESID 115 (G): 2.672 ----- 0.132 0.023 ----- 0.376 RESID 116 (L): -0.944 0.024 -0.383 0.423 -0.408 -0.518 RESID 117 (K): 1.258 0.767 0.733 0.179 0.264 0.505 RESID 118 (F): 1.805 0.353 3.062 0.392 0.442 1.674 RESID 119 (R): -1.057 0.830 -0.218 -0.440 -1.170 0.852 RESID 120 (S): -4.591 -0.591 -2.019 -1.246 0.099 -0.032 RESID 121 (K): 2.784 -0.658 0.252 0.055 -0.903 -0.169 RESID 122 (S): -0.268 -0.167 1.108 0.224 -0.420 0.485 RESID 123 (S): -0.205 0.171 1.378 0.101 0.074 0.173 RESID 124 (L): 4.102 0.075 0.077 0.951 1.095 0.073 RESID 125 (A): 1.087 -0.284 0.375 0.582 -0.474 0.824 RESID 126 (N): -2.288 -0.144 -0.162 0.813 0.096 -0.136 RESID 127 (Y): -1.312 0.020 0.602 -0.125 0.663 -0.678 RESID 128 (L): 1.075 0.352 0.658 0.072 -0.846 0.342 RESID 129 (H): -0.995 0.286 0.476 -0.929 -0.474 0.297 RESID 130 (K): 0.615 0.097 -0.965 -0.408 0.232 0.181 RESID 131 (N): 1.639 0.035 -0.727 0.290 0.464 0.000 RESID 132 (G): 0.985 ----- 0.899 1.269 ----- 0.424 RESID 133 (E): -1.881 -0.047 2.317 1.518 -0.790 0.463 RESID 134 (T): -1.198 -0.302 -0.613 0.953 0.192 0.083 RESID 135 (S): 0.330 0.320 -0.893 -0.334 0.654 0.422 RESID 136 (L): -0.995 0.145 -0.794 -0.149 1.859 0.321 RESID 137 (K): -0.740 ----- ----- -0.902 -0.345 0.690 RESID 138 (P): ----- -0.484 -0.402 0.521 -0.331 ----- RESID 139 (E): -0.968 0.355 -0.022 1.231 0.064 0.701 RESID 140 (D): 1.287 -0.096 -1.398 0.519 -0.675 0.113 RESID 141 (F): 1.039 -0.442 -0.444 0.836 0.375 0.497 RESID 142 (D): -2.819 0.280 0.777 0.573 -1.414 0.111 RESID 143 (F): 5.984 -0.231 -0.488 1.084 0.657 0.954 RESID 144 (T): 2.351 0.756 ----- 1.857 0.873 1.428 RESID 145 (V): ----- -0.126 0.621 0.401 0.593 0.667 RESID 146 (L): 6.600 -0.223 0.130 0.622 0.251 0.501 RESID 147 (S): -0.983 0.603 -1.388 -2.069 1.165 -0.594 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 64 Average Difference: -0.521 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 70 Average Difference: -0.075 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 65 Average Difference: -0.047 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 69 Average Difference: -0.206 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 64 Average Difference: -0.174 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 65 Average Difference: -0.328 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.997 -0.037 RESID 79 (S): CA 58.539 58.539 58.779 -0.240 RESID 79 (S): CB 64.005 64.005 63.556 0.449 RESID 80 (T): N 115.664 115.664 114.626 1.038 RESID 80 (T): HA 4.389 4.389 4.394 -0.005 RESID 80 (T): C 174.574 174.574 174.117 0.457 RESID 80 (T): CA 62.123 62.123 61.917 0.206 RESID 80 (T): CB 69.660 69.660 69.648 0.012 RESID 80 (T): H 8.340 8.340 7.537 0.803 RESID 81 (E): N 123.120 123.120 119.251 3.869 RESID 81 (E): HA 4.315 4.315 4.092 0.223 RESID 81 (E): C 176.123 176.123 175.673 0.450 RESID 81 (E): CA 56.672 56.672 56.949 -0.277 RESID 81 (E): CB 30.260 30.260 29.809 0.451 RESID 81 (E): H 8.434 8.434 8.418 0.016 RESID 82 (C): N 120.924 120.924 119.000 1.924 RESID 82 (C): HA 4.485 4.485 4.244 0.241 RESID 82 (C): C 174.341 174.341 175.179 -0.838 RESID 82 (C): CA 58.456 58.456 59.603 -1.147 RESID 82 (C): CB 27.989 27.989 26.928 1.060 RESID 82 (C): H 8.392 8.392 8.595 -0.203 RESID 83 (R): N 124.156 124.156 124.249 -0.093 RESID 83 (R): HA 4.367 4.367 4.211 0.156 RESID 83 (R): C 176.140 176.140 175.225 0.915 RESID 83 (R): CA 56.268 56.268 57.480 -1.212 RESID 83 (R): CB 30.862 30.862 30.835 0.027 RESID 83 (R): H 8.478 8.478 8.443 0.035 RESID 84 (K): N 122.766 122.766 118.993 3.773 RESID 84 (K): C 176.555 176.555 175.656 0.899 RESID 84 (K): CA 55.975 55.975 56.184 -0.210 RESID 84 (K): CB 33.334 33.334 33.199 0.135 RESID 84 (K): H 8.413 8.413 7.862 0.551 RESID 85 (S): N 118.305 118.305 109.235 9.070 RESID 85 (S): HA 4.408 4.408 4.088 0.320 RESID 85 (S): C 173.669 173.669 172.624 1.045 RESID 85 (S): CA 58.288 58.288 59.766 -1.478 RESID 85 (S): CB 63.932 63.932 63.111 0.821 RESID 85 (S): H 8.440 8.440 8.575 -0.135 RESID 86 (V): N 123.628 123.628 119.515 4.113 RESID 86 (V): HA 4.285 4.285 4.546 -0.261 RESID 86 (V): CA 60.169 60.169 59.755 0.414 RESID 86 (V): CB 33.380 33.380 32.817 0.563 RESID 86 (V): H 8.279 8.279 7.723 0.556 RESID 87 (P): HA 4.201 4.201 4.606 -0.405 RESID 87 (P): C 175.673 175.673 177.530 -1.857 RESID 87 (P): CA 63.622 63.622 62.275 1.347 RESID 87 (P): CB 32.040 32.040 32.615 -0.575 RESID 88 (C): N 120.983 120.983 119.935 1.048 RESID 88 (C): HA 4.244 4.244 4.260 -0.016 RESID 88 (C): C 176.345 176.345 176.659 -0.314 RESID 88 (C): CA 61.162 61.162 61.651 -0.489 RESID 88 (C): CB 26.920 26.920 27.847 -0.927 RESID 88 (C): H 8.393 8.393 8.635 -0.242 RESID 89 (G): N 115.997 115.997 112.859 3.138 RESID 89 (G): C 174.168 174.168 173.211 0.957 RESID 89 (G): CA 45.450 45.450 44.886 0.564 RESID 89 (G): H 9.011 9.011 8.822 0.189 RESID 90 (W): N 121.603 121.603 120.459 1.144 RESID 90 (W): HA 4.972 4.972 5.443 -0.471 RESID 90 (W): C 175.327 175.327 175.479 -0.152 RESID 90 (W): CA 57.469 57.469 55.860 1.609 RESID 90 (W): CB 29.505 29.505 31.984 -2.479 RESID 90 (W): H 8.406 8.406 7.401 1.005 RESID 91 (E): N 119.691 119.691 119.948 -0.257 RESID 91 (E): HA 4.851 4.851 4.889 -0.038 RESID 91 (E): C 174.309 174.309 175.780 -1.471 RESID 91 (E): CA 55.065 55.065 54.291 0.774 RESID 91 (E): CB 33.413 33.413 33.513 -0.100 RESID 91 (E): H 8.963 8.963 8.545 0.418 RESID 92 (R): N 126.749 126.749 121.606 5.143 RESID 92 (R): HA 4.435 4.435 4.869 -0.434 RESID 92 (R): C 174.635 174.635 175.697 -1.062 RESID 92 (R): CA 54.831 54.831 55.076 -0.245 RESID 92 (R): CB 33.153 33.153 31.469 1.684 RESID 92 (R): H 8.944 8.944 8.581 0.363 RESID 93 (V): N 130.450 130.450 125.346 5.104 RESID 93 (V): HA 4.129 4.129 4.343 -0.214 RESID 93 (V): C 173.391 173.391 173.975 -0.584 RESID 93 (V): CA 61.554 61.554 61.231 0.323 RESID 93 (V): CB 34.326 34.326 34.748 -0.422 RESID 93 (V): H 9.096 9.096 8.255 0.841 RESID 94 (V): N 125.534 125.534 121.584 3.950 RESID 94 (V): HA 4.655 4.655 5.034 -0.379 RESID 94 (V): C 175.830 175.830 174.807 1.023 RESID 94 (V): CA 61.295 61.295 59.864 1.431 RESID 94 (V): CB 33.064 33.064 33.529 -0.465 RESID 94 (V): H 8.341 8.341 8.277 0.064 RESID 95 (K): N 128.357 128.357 126.673 1.684 RESID 95 (K): HA 4.884 4.884 4.747 0.137 RESID 95 (K): C 175.169 175.169 175.437 -0.268 RESID 95 (K): CA 54.736 54.736 55.124 -0.388 RESID 95 (K): CB 36.190 36.190 35.724 0.466 RESID 95 (K): H 9.158 9.158 9.004 0.154 RESID 96 (Q): N 128.341 128.341 123.201 5.140 RESID 96 (Q): HA 4.470 4.470 4.570 -0.100 RESID 96 (Q): C 175.665 175.665 175.995 -0.330 RESID 96 (Q): CA 54.807 54.807 55.410 -0.603 RESID 96 (Q): CB 30.119 30.119 29.724 0.395 RESID 96 (Q): H 8.943 8.943 8.527 0.416 RESID 97 (R): N 127.147 127.147 125.041 2.106 RESID 97 (R): HA 4.439 4.439 4.249 0.190 RESID 97 (R): C 178.214 178.214 174.584 3.630 RESID 97 (R): CA 57.719 57.719 56.019 1.700 RESID 97 (R): CB 30.325 30.325 31.352 -1.026 RESID 97 (R): H 9.117 9.117 8.346 0.771 RESID 98 (L): N 125.934 125.934 126.533 -0.599 RESID 98 (L): HA 4.342 4.342 4.396 -0.054 RESID 98 (L): C 176.647 176.647 175.257 1.390 RESID 98 (L): CA 55.683 55.683 54.334 1.349 RESID 98 (L): CB 44.063 44.063 40.836 3.228 RESID 98 (L): H 9.054 9.054 8.227 0.827 RESID 99 (F): N 119.325 119.325 123.064 -3.739 RESID 99 (F): HA 4.951 4.951 4.784 0.167 RESID 99 (F): C 173.854 173.854 175.805 -1.951 RESID 99 (F): CA 56.704 56.704 57.891 -1.187 RESID 99 (F): CB 42.755 42.755 40.275 2.480 RESID 99 (F): H 8.245 8.245 8.353 -0.108 RESID 100 (G): N 104.714 104.714 107.622 -2.908 RESID 100 (G): C 176.173 176.173 174.340 1.833 RESID 100 (G): CA 44.124 44.124 45.826 -1.702 RESID 100 (G): H 8.111 8.111 8.417 -0.306 RESID 101 (K): N 122.597 122.597 120.504 2.093 RESID 101 (K): HA 4.112 4.112 4.241 -0.129 RESID 101 (K): C 179.615 179.615 177.147 2.468 RESID 101 (K): CA 59.670 59.670 58.255 1.415 RESID 101 (K): CB 32.774 32.774 32.515 0.259 RESID 101 (K): H 9.134 9.134 8.358 0.776 RESID 102 (T): N 108.650 108.650 109.914 -1.264 RESID 102 (T): HA 4.339 4.339 4.372 -0.033 RESID 102 (T): C 172.966 172.966 174.030 -1.064 RESID 102 (T): CA 61.304 61.304 61.833 -0.529 RESID 102 (T): CB 68.948 68.948 69.169 -0.221 RESID 102 (T): H 8.982 8.982 7.755 1.227 RESID 103 (A): N 123.171 123.171 124.116 -0.945 RESID 103 (A): HA 3.367 3.367 4.045 -0.678 RESID 103 (A): C 178.082 178.082 178.874 -0.792 RESID 103 (A): CA 54.115 54.115 53.680 0.435 RESID 103 (A): CB 17.941 17.941 18.226 -0.285 RESID 103 (A): H 6.932 6.932 7.762 -0.830 RESID 104 (G): N 111.443 111.443 110.486 0.957 RESID 104 (G): C 175.274 175.274 174.430 0.844 RESID 104 (G): CA 44.484 44.484 44.656 -0.172 RESID 104 (G): H 8.545 8.545 8.379 0.166 RESID 105 (R): N 119.647 119.647 120.722 -1.075 RESID 105 (R): HA 4.417 4.417 4.335 0.082 RESID 105 (R): C 174.184 174.184 175.228 -1.044 RESID 105 (R): CA 56.744 56.744 55.712 1.032 RESID 105 (R): CB 30.741 30.741 31.320 -0.579 RESID 105 (R): H 7.646 7.646 7.677 -0.031 RESID 106 (F): N 117.619 117.619 119.583 -1.964 RESID 106 (F): HA 5.423 5.423 4.655 0.768 RESID 106 (F): C 175.443 175.443 175.405 0.038 RESID 106 (F): CA 57.188 57.188 57.683 -0.495 RESID 106 (F): CB 42.528 42.528 40.908 1.620 RESID 106 (F): H 8.745 8.745 8.472 0.273 RESID 107 (D): N 119.340 119.340 125.679 -6.339 RESID 107 (D): HA 5.178 5.178 5.218 -0.040 RESID 107 (D): C 173.615 173.615 174.486 -0.871 RESID 107 (D): CA 53.703 53.703 53.934 -0.231 RESID 107 (D): CB 45.290 45.290 43.842 1.448 RESID 107 (D): H 8.858 8.858 8.429 0.429 RESID 108 (V): N 121.639 121.639 118.803 2.836 RESID 108 (V): HA 4.913 4.913 5.234 -0.321 RESID 108 (V): C 174.762 174.762 174.022 0.740 RESID 108 (V): CA 60.832 60.832 60.123 0.709 RESID 108 (V): CB 33.939 33.939 35.801 -1.862 RESID 108 (V): H 8.550 8.550 8.484 0.066 RESID 109 (Y): N 121.685 121.685 118.038 3.647 RESID 109 (Y): HA 5.419 5.419 5.130 0.289 RESID 109 (Y): C 173.430 173.430 173.594 -0.164 RESID 109 (Y): CA 55.460 55.460 56.411 -0.951 RESID 109 (Y): CB 42.041 42.041 40.027 2.014 RESID 109 (Y): H 8.894 8.894 8.001 0.893 RESID 110 (F): N 117.355 117.355 116.022 1.333 RESID 110 (F): HA 5.845 5.845 5.837 0.008 RESID 110 (F): C 175.425 175.425 174.688 0.737 RESID 110 (F): CA 56.697 56.697 54.667 2.030 RESID 110 (F): CB 44.118 44.118 41.707 2.411 RESID 110 (F): H 8.898 8.898 7.506 1.392 RESID 111 (I): N 121.807 121.807 121.317 0.490 RESID 111 (I): HA 5.230 5.230 4.986 0.244 RESID 111 (I): C 176.355 176.355 176.063 0.292 RESID 111 (I): CA 59.979 59.979 60.031 -0.052 RESID 111 (I): CB 39.901 39.901 41.296 -1.395 RESID 111 (I): H 9.660 9.660 8.250 1.410 RESID 112 (S): N 126.063 126.063 122.213 3.850 RESID 112 (S): HA 3.051 3.051 4.149 -1.098 RESID 112 (S): CA 56.697 56.697 55.821 0.876 RESID 112 (S): CB 63.153 63.153 63.591 -0.438 RESID 112 (S): H 9.416 9.416 8.902 0.514 RESID 113 (P): HA 4.259 4.259 4.210 0.049 RESID 113 (P): C 177.214 177.214 177.474 -0.260 RESID 113 (P): CA 64.914 64.914 64.787 0.128 RESID 113 (P): CB 31.428 31.428 31.514 -0.086 RESID 114 (Q): N 112.298 112.298 115.032 -2.734 RESID 114 (Q): HA 4.383 4.383 4.259 0.124 RESID 114 (Q): C 175.990 175.990 177.221 -1.231 RESID 114 (Q): CA 55.814 55.814 55.696 0.118 RESID 114 (Q): CB 28.649 28.649 28.606 0.043 RESID 114 (Q): H 7.175 7.175 7.844 -0.669 RESID 115 (G): N 108.911 108.911 106.753 2.158 RESID 115 (G): C 174.162 174.162 173.980 0.182 RESID 115 (G): CA 45.319 45.319 45.210 0.109 RESID 115 (G): H 8.150 8.150 8.105 0.045 RESID 116 (L): N 121.038 121.038 121.905 -0.867 RESID 116 (L): HA 4.182 4.182 4.101 0.081 RESID 116 (L): C 175.187 175.187 175.677 -0.490 RESID 116 (L): CA 54.772 54.772 54.497 0.275 RESID 116 (L): CB 42.543 42.543 42.150 0.393 RESID 116 (L): H 7.166 7.166 7.524 -0.358 RESID 117 (K): N 121.584 121.584 119.918 1.666 RESID 117 (K): HA 5.269 5.269 4.836 0.433 RESID 117 (K): C 175.984 175.984 174.877 1.107 RESID 117 (K): CA 55.433 55.433 54.535 0.898 RESID 117 (K): CB 34.563 34.563 35.062 -0.499 RESID 117 (K): H 8.238 8.238 7.612 0.626 RESID 118 (F): N 121.828 121.828 119.767 2.061 RESID 118 (F): HA 4.912 4.912 4.534 0.378 RESID 118 (F): C 176.449 176.449 174.277 2.172 RESID 118 (F): CA 58.006 58.006 57.042 0.964 RESID 118 (F): CB 42.968 42.968 42.590 0.378 RESID 118 (F): H 9.639 9.639 7.748 1.891 RESID 119 (R): N 119.546 119.546 120.187 -0.641 RESID 119 (R): HA 5.111 5.111 4.435 0.676 RESID 119 (R): C 174.704 174.704 175.288 -0.584 RESID 119 (R): CA 55.171 55.171 55.794 -0.623 RESID 119 (R): CB 31.820 31.820 30.907 0.913 RESID 119 (R): H 9.589 9.589 8.499 1.090 RESID 120 (S): N 110.737 110.737 115.144 -4.407 RESID 120 (S): HA 4.341 4.341 4.717 -0.376 RESID 120 (S): C 172.793 172.793 174.991 -2.198 RESID 120 (S): CA 56.032 56.032 56.590 -0.558 RESID 120 (S): CB 66.492 66.492 64.762 1.730 RESID 120 (S): H 7.625 7.625 7.632 -0.007 RESID 121 (K): N 125.451 125.451 126.602 -1.151 RESID 121 (K): HA 3.634 3.634 4.192 -0.558 RESID 121 (K): C 178.826 178.826 178.281 0.545 RESID 121 (K): CA 59.635 59.635 59.394 0.241 RESID 121 (K): CB 31.154 31.154 32.199 -1.045 RESID 121 (K): H 8.816 8.816 8.970 -0.154 RESID 122 (S): N 115.374 115.374 117.766 -2.392 RESID 122 (S): HA 4.136 4.136 4.235 -0.099 RESID 122 (S): C 177.427 177.427 176.734 0.693 RESID 122 (S): CA 61.492 61.492 61.536 -0.044 RESID 122 (S): CB 62.342 62.342 62.426 -0.084 RESID 122 (S): H 8.834 8.834 7.934 0.899 RESID 123 (S): N 118.263 118.263 117.946 0.317 RESID 123 (S): HA 4.418 4.418 4.197 0.221 RESID 123 (S): C 178.017 178.017 176.160 1.857 RESID 123 (S): CA 61.540 61.540 61.707 -0.167 RESID 123 (S): CB 62.967 62.967 62.871 0.096 RESID 123 (S): H 8.043 8.043 8.146 -0.103 RESID 124 (L): N 126.780 126.780 122.041 4.739 RESID 124 (L): HA 3.648 3.648 3.503 0.145 RESID 124 (L): C 177.987 177.987 177.729 0.258 RESID 124 (L): CA 58.263 58.263 57.516 0.748 RESID 124 (L): CB 42.301 42.301 41.426 0.875 RESID 124 (L): H 7.686 7.686 7.429 0.257 RESID 125 (A): N 121.665 121.665 119.913 1.752 RESID 125 (A): HA 3.690 3.690 3.980 -0.290 RESID 125 (A): C 180.032 180.032 179.619 0.413 RESID 125 (A): CA 55.687 55.687 54.978 0.709 RESID 125 (A): CB 17.880 17.880 18.246 -0.366 RESID 125 (A): H 8.912 8.912 8.355 0.557 RESID 126 (N): N 115.720 115.720 118.007 -2.287 RESID 126 (N): HA 4.493 4.493 4.581 -0.088 RESID 126 (N): C 177.174 177.174 176.891 0.283 RESID 126 (N): CA 56.371 56.371 55.702 0.669 RESID 126 (N): CB 38.523 38.523 38.680 -0.157 RESID 126 (N): H 7.963 7.963 7.815 0.148 RESID 127 (Y): N 121.605 121.605 121.972 -0.367 RESID 127 (Y): HA 4.289 4.289 4.174 0.115 RESID 127 (Y): C 177.895 177.895 177.566 0.329 RESID 127 (Y): CA 61.576 61.576 61.536 0.040 RESID 127 (Y): CB 39.051 39.051 38.203 0.848 RESID 127 (Y): H 7.746 7.746 8.445 -0.699 RESID 128 (L): N 119.365 119.365 117.814 1.551 RESID 128 (L): HA 3.798 3.798 3.502 0.296 RESID 128 (L): C 179.418 179.418 178.966 0.452 RESID 128 (L): CA 57.736 57.736 57.621 0.115 RESID 128 (L): CB 40.893 40.893 41.550 -0.657 RESID 128 (L): H 8.600 8.600 8.182 0.418 RESID 129 (H): N 115.982 115.982 118.174 -2.192 RESID 129 (H): HA 4.514 4.514 4.165 0.349 RESID 129 (H): C 178.014 178.014 177.454 0.560 RESID 129 (H): CA 58.078 58.078 59.534 -1.456 RESID 129 (H): CB 29.346 29.346 29.709 -0.363 RESID 129 (H): H 8.041 8.041 7.775 0.266 RESID 130 (K): N 119.804 119.804 118.761 1.043 RESID 130 (K): HA 4.082 4.082 3.989 0.093 RESID 130 (K): C 177.320 177.320 178.338 -1.018 RESID 130 (K): CA 58.361 58.361 58.907 -0.546 RESID 130 (K): CB 32.570 32.570 32.364 0.206 RESID 130 (K): H 8.136 8.136 8.039 0.097 RESID 131 (N): N 115.918 115.918 114.999 0.919 RESID 131 (N): HA 4.656 4.656 4.559 0.097 RESID 131 (N): C 175.335 175.335 176.486 -1.151 RESID 131 (N): CA 53.590 53.590 53.705 -0.115 RESID 131 (N): CB 39.280 39.280 38.529 0.751 RESID 131 (N): H 7.663 7.663 7.609 0.054 RESID 132 (G): N 108.472 108.472 107.377 1.095 RESID 132 (G): C 174.647 174.647 174.100 0.547 RESID 132 (G): CA 46.329 46.329 45.227 1.102 RESID 132 (G): H 7.854 7.854 7.633 0.221 RESID 133 (E): N 120.028 120.028 121.730 -1.702 RESID 133 (E): HA 4.360 4.360 4.515 -0.155 RESID 133 (E): C 177.324 177.324 176.037 1.287 RESID 133 (E): CA 56.712 56.712 55.816 0.896 RESID 133 (E): CB 29.889 29.889 29.711 0.178 RESID 133 (E): H 8.142 8.142 7.677 0.465 RESID 134 (T): N 114.986 114.986 116.038 -1.052 RESID 134 (T): HA 4.362 4.362 4.522 -0.160 RESID 134 (T): C 174.926 174.926 174.850 0.076 RESID 134 (T): CA 62.028 62.028 61.937 0.091 RESID 134 (T): CB 69.927 69.927 69.120 0.807 RESID 134 (T): H 8.363 8.363 8.279 0.084 RESID 135 (S): N 118.353 118.353 116.483 1.870 RESID 135 (S): HA 4.530 4.530 4.396 0.134 RESID 135 (S): C 174.284 174.284 174.363 -0.079 RESID 135 (S): CA 59.506 59.506 60.093 -0.587 RESID 135 (S): CB 63.812 63.812 63.166 0.646 RESID 135 (S): H 8.580 8.580 8.270 0.310 RESID 136 (L): N 122.995 122.995 122.377 0.618 RESID 136 (L): HA 4.456 4.456 4.430 0.026 RESID 136 (L): C 175.105 175.105 175.216 -0.111 RESID 136 (L): CA 54.521 54.521 54.792 -0.271 RESID 136 (L): CB 44.476 44.476 43.696 0.780 RESID 136 (L): H 8.048 8.048 7.734 0.314 RESID 137 (K): N 121.086 121.086 124.772 -3.686 RESID 137 (K): CA 53.066 53.066 53.688 -0.622 RESID 137 (K): CB 33.201 33.201 33.245 -0.044 RESID 137 (K): H 8.786 8.786 9.338 -0.552 RESID 138 (P): HA 3.956 3.956 4.432 -0.476 RESID 138 (P): C 177.652 177.652 178.116 -0.464 RESID 138 (P): CA 66.037 66.037 65.584 0.453 RESID 138 (P): CB 31.469 31.469 31.990 -0.521 RESID 139 (E): N 113.380 113.380 116.046 -2.666 RESID 139 (E): HA 4.145 4.145 3.911 0.234 RESID 139 (E): C 176.688 176.688 176.883 -0.195 RESID 139 (E): CA 58.771 58.771 57.361 1.410 RESID 139 (E): CB 28.534 28.534 28.398 0.136 RESID 139 (E): H 8.889 8.889 8.642 0.247 RESID 140 (D): N 119.519 119.519 118.179 1.340 RESID 140 (D): HA 4.304 4.304 4.469 -0.165 RESID 140 (D): C 174.537 174.537 176.096 -1.559 RESID 140 (D): CA 55.908 55.908 56.250 -0.342 RESID 140 (D): CB 40.873 40.873 41.839 -0.966 RESID 140 (D): H 8.027 8.027 7.986 0.041 RESID 141 (F): N 118.825 118.825 118.003 0.822 RESID 141 (F): HA 3.867 3.867 4.385 -0.518 RESID 141 (F): C 173.522 173.522 173.895 -0.373 RESID 141 (F): CA 57.268 57.268 56.108 1.160 RESID 141 (F): CB 39.479 39.479 39.332 0.147 RESID 141 (F): H 7.539 7.539 7.188 0.351 RESID 142 (D): N 122.733 122.733 125.290 -2.557 RESID 142 (D): HA 4.882 4.882 4.527 0.355 RESID 142 (D): C 176.424 176.424 175.446 0.978 RESID 142 (D): CA 53.623 53.623 53.047 0.576 RESID 142 (D): CB 41.683 41.683 42.183 -0.500 RESID 142 (D): H 8.546 8.546 8.453 0.093 RESID 143 (F): N 127.545 127.545 121.456 6.089 RESID 143 (F): HA 4.508 4.508 4.930 -0.422 RESID 143 (F): C 174.878 174.878 175.539 -0.661 RESID 143 (F): CA 59.002 59.002 58.195 0.807 RESID 143 (F): CB 39.504 39.504 39.544 -0.040 RESID 143 (F): H 9.406 9.406 8.226 1.180 RESID 144 (T): N 114.719 114.719 116.889 -2.170 RESID 144 (T): HA 4.581 4.581 3.804 0.777 RESID 144 (T): CA 62.519 62.519 61.728 0.791 RESID 144 (T): CB 70.241 70.241 69.342 0.899 RESID 144 (T): H 8.360 8.360 6.398 1.962 RESID 145 (V): HA 3.992 3.992 3.862 0.130 RESID 145 (V): C 176.097 176.097 174.876 1.221 RESID 145 (V): CA 62.742 62.742 63.671 -0.929 RESID 145 (V): CB 32.515 32.515 30.763 1.752 RESID 145 (V): H 8.856 8.856 8.575 0.281 RESID 146 (L): N 124.454 124.454 127.751 -3.297 RESID 146 (L): HA 4.366 4.366 4.394 -0.028 RESID 146 (L): C 176.924 176.924 177.512 -0.588 RESID 146 (L): CA 54.963 54.963 55.798 -0.835 RESID 146 (L): CB 42.438 42.438 42.798 -0.360 RESID 146 (L): H 8.082 8.082 8.550 -0.468 RESID 147 (S): N 117.581 117.581 113.716 3.865 RESID 147 (S): HA 4.589 4.589 4.577 0.012 RESID 147 (S): C 173.419 173.419 173.611 -0.192 RESID 147 (S): CA 58.281 58.281 58.246 0.035 RESID 147 (S): CB 63.886 63.886 64.326 -0.440 RESID 147 (S): H 8.216 8.216 8.313 -0.097 N HA C CA CB H RESID 80 (T): 1.038 -0.005 0.457 0.206 0.012 0.803 RESID 81 (E): 3.869 0.223 0.450 -0.277 0.451 0.016 RESID 82 (C): 1.924 0.241 -0.838 -1.147 1.060 -0.203 RESID 83 (R): -0.093 0.156 0.915 -1.212 0.027 0.035 RESID 84 (K): 3.773 ----- 0.899 -0.210 0.135 0.551 RESID 85 (S): 9.070 0.320 1.045 -1.478 0.821 -0.135 RESID 86 (V): 4.113 -0.261 ----- 0.414 0.563 0.556 RESID 87 (P): ----- -0.405 -1.857 1.347 -0.575 ----- RESID 88 (C): 1.048 -0.016 -0.314 -0.489 -0.927 -0.242 RESID 89 (G): 3.138 ----- 0.957 0.564 ----- 0.189 RESID 90 (W): 1.144 -0.471 -0.152 1.609 -2.479 1.005 RESID 91 (E): -0.257 -0.038 -1.471 0.774 -0.100 0.418 RESID 92 (R): 5.143 -0.434 -1.062 -0.245 1.684 0.363 RESID 93 (V): 5.104 -0.214 -0.584 0.323 -0.422 0.841 RESID 94 (V): 3.950 -0.379 1.023 1.431 -0.465 0.064 RESID 95 (K): 1.684 0.137 -0.268 -0.388 0.466 0.154 RESID 96 (Q): 5.140 -0.100 -0.330 -0.603 0.395 0.416 RESID 97 (R): 2.106 0.190 3.630 1.700 -1.026 0.771 RESID 98 (L): -0.599 -0.054 1.390 1.349 3.228 0.827 RESID 99 (F): -3.739 0.167 -1.951 -1.187 2.480 -0.108 RESID 100 (G): -2.908 ----- 1.833 -1.702 ----- -0.306 RESID 101 (K): 2.093 -0.129 2.468 1.415 0.259 0.776 RESID 102 (T): -1.264 -0.033 -1.064 -0.529 -0.221 1.227 RESID 103 (A): -0.945 -0.678 -0.792 0.435 -0.285 -0.830 RESID 104 (G): 0.957 ----- 0.844 -0.172 ----- 0.166 RESID 105 (R): -1.075 0.082 -1.044 1.032 -0.579 -0.031 RESID 106 (F): -1.964 0.768 0.038 -0.495 1.620 0.273 RESID 107 (D): -6.339 -0.040 -0.871 -0.231 1.448 0.429 RESID 108 (V): 2.836 -0.321 0.740 0.709 -1.862 0.066 RESID 109 (Y): 3.647 0.289 -0.164 -0.951 2.014 0.893 RESID 110 (F): 1.333 0.008 0.737 2.030 2.411 1.392 RESID 111 (I): 0.490 0.244 0.292 -0.052 -1.395 1.410 RESID 112 (S): 3.850 -1.098 ----- 0.876 -0.438 0.514 RESID 113 (P): ----- 0.049 -0.260 0.128 -0.086 ----- RESID 114 (Q): -2.734 0.124 -1.231 0.118 0.043 -0.669 RESID 115 (G): 2.158 ----- 0.182 0.109 ----- 0.045 RESID 116 (L): -0.867 0.081 -0.490 0.275 0.393 -0.358 RESID 117 (K): 1.666 0.433 1.107 0.898 -0.499 0.626 RESID 118 (F): 2.061 0.378 2.172 0.964 0.378 1.891 RESID 119 (R): -0.641 0.676 -0.584 -0.623 0.913 1.090 RESID 120 (S): -4.407 -0.376 -2.198 -0.558 1.730 -0.007 RESID 121 (K): -1.151 -0.558 0.545 0.241 -1.045 -0.154 RESID 122 (S): -2.392 -0.099 0.693 -0.044 -0.084 0.899 RESID 123 (S): 0.317 0.221 1.857 -0.167 0.096 -0.103 RESID 124 (L): 4.739 0.145 0.258 0.748 0.875 0.257 RESID 125 (A): 1.752 -0.290 0.413 0.709 -0.366 0.557 RESID 126 (N): -2.287 -0.088 0.283 0.669 -0.157 0.148 RESID 127 (Y): -0.367 0.115 0.329 0.040 0.848 -0.699 RESID 128 (L): 1.551 0.296 0.452 0.115 -0.657 0.418 RESID 129 (H): -2.192 0.349 0.560 -1.456 -0.363 0.266 RESID 130 (K): 1.043 0.093 -1.018 -0.546 0.206 0.097 RESID 131 (N): 0.919 0.097 -1.151 -0.115 0.751 0.054 RESID 132 (G): 1.095 ----- 0.547 1.102 ----- 0.221 RESID 133 (E): -1.702 -0.155 1.287 0.896 0.178 0.465 RESID 134 (T): -1.052 -0.160 0.076 0.091 0.807 0.084 RESID 135 (S): 1.870 0.134 -0.079 -0.587 0.646 0.310 RESID 136 (L): 0.618 0.026 -0.111 -0.271 0.780 0.314 RESID 137 (K): -3.686 ----- ----- -0.622 -0.044 -0.552 RESID 138 (P): ----- -0.476 -0.464 0.453 -0.521 ----- RESID 139 (E): -2.666 0.234 -0.195 1.410 0.136 0.247 RESID 140 (D): 1.340 -0.165 -1.559 -0.342 -0.966 0.041 RESID 141 (F): 0.822 -0.518 -0.373 1.160 0.147 0.351 RESID 142 (D): -2.557 0.355 0.978 0.576 -0.500 0.093 RESID 143 (F): 6.089 -0.422 -0.661 0.807 -0.040 1.180 RESID 144 (T): -2.170 0.777 ----- 0.791 0.899 1.962 RESID 145 (V): ----- 0.130 1.221 -0.929 1.752 0.281 RESID 146 (L): -3.297 -0.028 -0.588 -0.835 -0.360 -0.468 RESID 147 (S): 3.865 0.012 -0.192 0.035 -0.440 -0.097 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 64 Average Difference: -0.719 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 70 Average Difference: -0.049 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 65 Average Difference: -0.103 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 69 Average Difference: -0.143 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 64 Average Difference: -0.222 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 65 Average Difference: -0.324 +/- 0.566 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.253 -0.293 RESID 79 (S): CA 58.539 58.539 58.999 -0.460 RESID 79 (S): CB 64.005 64.005 63.514 0.491 RESID 80 (T): N 115.664 115.664 115.560 0.104 RESID 80 (T): HA 4.389 4.389 4.550 -0.161 RESID 80 (T): C 174.574 174.574 174.112 0.462 RESID 80 (T): CA 62.123 62.123 61.556 0.567 RESID 80 (T): CB 69.660 69.660 69.120 0.540 RESID 80 (T): H 8.340 8.340 7.705 0.635 RESID 81 (E): N 123.120 123.120 121.500 1.620 RESID 81 (E): HA 4.315 4.315 4.202 0.113 RESID 81 (E): C 176.123 176.123 176.382 -0.259 RESID 81 (E): CA 56.672 56.672 57.802 -1.130 RESID 81 (E): CB 30.260 30.260 29.702 0.558 RESID 81 (E): H 8.434 8.434 8.466 -0.032 RESID 82 (C): N 120.924 120.924 121.317 -0.393 RESID 82 (C): HA 4.485 4.485 4.564 -0.079 RESID 82 (C): C 174.341 174.341 175.016 -0.675 RESID 82 (C): CA 58.456 58.456 58.537 -0.081 RESID 82 (C): CB 27.989 27.989 28.395 -0.406 RESID 82 (C): H 8.392 8.392 8.485 -0.093 RESID 83 (R): N 124.156 124.156 121.915 2.241 RESID 83 (R): HA 4.367 4.367 4.377 -0.010 RESID 83 (R): C 176.140 176.140 176.156 -0.016 RESID 83 (R): CA 56.268 56.268 57.349 -1.081 RESID 83 (R): CB 30.862 30.862 30.467 0.395 RESID 83 (R): H 8.478 8.478 8.130 0.348 RESID 84 (K): N 122.766 122.766 116.069 6.697 RESID 84 (K): C 176.555 176.555 174.893 1.662 RESID 84 (K): CA 55.975 55.975 57.508 -1.533 RESID 84 (K): CB 33.334 33.334 31.057 2.277 RESID 84 (K): H 8.413 8.413 8.495 -0.082 RESID 85 (S): N 118.305 118.305 114.095 4.210 RESID 85 (S): HA 4.408 4.408 4.607 -0.199 RESID 85 (S): C 173.669 173.669 173.662 0.007 RESID 85 (S): CA 58.288 58.288 57.304 0.984 RESID 85 (S): CB 63.932 63.932 64.576 -0.644 RESID 85 (S): H 8.440 8.440 7.629 0.811 RESID 86 (V): N 123.628 123.628 123.242 0.386 RESID 86 (V): HA 4.285 4.285 3.790 0.495 RESID 86 (V): CA 60.169 60.169 61.880 -1.711 RESID 86 (V): CB 33.380 33.380 30.635 2.745 RESID 86 (V): H 8.279 8.279 8.564 -0.285 RESID 87 (P): HA 4.201 4.201 4.561 -0.360 RESID 87 (P): C 175.673 175.673 177.152 -1.479 RESID 87 (P): CA 63.622 63.622 62.501 1.121 RESID 87 (P): CB 32.040 32.040 32.289 -0.249 RESID 88 (C): N 120.983 120.983 119.479 1.504 RESID 88 (C): HA 4.244 4.244 4.185 0.059 RESID 88 (C): C 176.345 176.345 176.106 0.239 RESID 88 (C): CA 61.162 61.162 60.191 0.971 RESID 88 (C): CB 26.920 26.920 28.699 -1.779 RESID 88 (C): H 8.393 8.393 8.301 0.092 RESID 89 (G): N 115.997 115.997 111.584 4.413 RESID 89 (G): C 174.168 174.168 173.422 0.746 RESID 89 (G): CA 45.450 45.450 44.869 0.581 RESID 89 (G): H 9.011 9.011 8.808 0.203 RESID 90 (W): N 121.603 121.603 120.285 1.318 RESID 90 (W): HA 4.972 4.972 5.014 -0.042 RESID 90 (W): C 175.327 175.327 175.300 0.027 RESID 90 (W): CA 57.469 57.469 56.335 1.134 RESID 90 (W): CB 29.505 29.505 31.568 -2.063 RESID 90 (W): H 8.406 8.406 7.422 0.984 RESID 91 (E): N 119.691 119.691 120.070 -0.379 RESID 91 (E): HA 4.851 4.851 4.890 -0.039 RESID 91 (E): C 174.309 174.309 175.591 -1.282 RESID 91 (E): CA 55.065 55.065 54.371 0.694 RESID 91 (E): CB 33.413 33.413 33.703 -0.290 RESID 91 (E): H 8.963 8.963 8.525 0.438 RESID 92 (R): N 126.749 126.749 123.315 3.434 RESID 92 (R): HA 4.435 4.435 5.019 -0.584 RESID 92 (R): C 174.635 174.635 175.285 -0.650 RESID 92 (R): CA 54.831 54.831 55.551 -0.720 RESID 92 (R): CB 33.153 33.153 32.135 1.018 RESID 92 (R): H 8.944 8.944 8.644 0.300 RESID 93 (V): N 130.450 130.450 127.495 2.955 RESID 93 (V): HA 4.129 4.129 4.376 -0.247 RESID 93 (V): C 173.391 173.391 173.857 -0.466 RESID 93 (V): CA 61.554 61.554 60.984 0.570 RESID 93 (V): CB 34.326 34.326 35.738 -1.412 RESID 93 (V): H 9.096 9.096 9.027 0.069 RESID 94 (V): N 125.534 125.534 121.288 4.246 RESID 94 (V): HA 4.655 4.655 4.599 0.056 RESID 94 (V): C 175.830 175.830 174.456 1.374 RESID 94 (V): CA 61.295 61.295 59.075 2.220 RESID 94 (V): CB 33.064 33.064 32.840 0.224 RESID 94 (V): H 8.341 8.341 8.226 0.115 RESID 95 (K): N 128.357 128.357 127.338 1.019 RESID 95 (K): HA 4.884 4.884 4.744 0.140 RESID 95 (K): C 175.169 175.169 175.178 -0.009 RESID 95 (K): CA 54.736 54.736 55.062 -0.326 RESID 95 (K): CB 36.190 36.190 35.807 0.383 RESID 95 (K): H 9.158 9.158 9.020 0.138 RESID 96 (Q): N 128.341 128.341 125.177 3.164 RESID 96 (Q): HA 4.470 4.470 4.557 -0.087 RESID 96 (Q): C 175.665 175.665 175.495 0.170 RESID 96 (Q): CA 54.807 54.807 54.720 0.087 RESID 96 (Q): CB 30.119 30.119 31.265 -1.146 RESID 96 (Q): H 8.943 8.943 8.647 0.296 RESID 97 (R): N 127.147 127.147 125.550 1.597 RESID 97 (R): HA 4.439 4.439 4.392 0.047 RESID 97 (R): C 178.214 178.214 175.852 2.362 RESID 97 (R): CA 57.719 57.719 56.126 1.593 RESID 97 (R): CB 30.325 30.325 30.857 -0.532 RESID 97 (R): H 9.117 9.117 8.568 0.549 RESID 98 (L): N 125.934 125.934 123.553 2.381 RESID 98 (L): HA 4.342 4.342 4.222 0.120 RESID 98 (L): C 176.647 176.647 175.333 1.314 RESID 98 (L): CA 55.683 55.683 53.794 1.889 RESID 98 (L): CB 44.063 44.063 41.895 2.168 RESID 98 (L): H 9.054 9.054 8.738 0.316 RESID 99 (F): N 119.325 119.325 118.974 0.351 RESID 99 (F): HA 4.951 4.951 4.632 0.319 RESID 99 (F): C 173.854 173.854 175.181 -1.327 RESID 99 (F): CA 56.704 56.704 56.995 -0.291 RESID 99 (F): CB 42.755 42.755 41.113 1.642 RESID 99 (F): H 8.245 8.245 7.590 0.655 RESID 100 (G): N 104.714 104.714 109.723 -5.009 RESID 100 (G): C 176.173 176.173 174.874 1.299 RESID 100 (G): CA 44.124 44.124 44.324 -0.200 RESID 100 (G): H 8.111 8.111 7.988 0.123 RESID 101 (K): N 122.597 122.597 119.590 3.007 RESID 101 (K): HA 4.112 4.112 4.132 -0.020 RESID 101 (K): C 179.615 179.615 177.170 2.445 RESID 101 (K): CA 59.670 59.670 57.878 1.792 RESID 101 (K): CB 32.774 32.774 32.601 0.173 RESID 101 (K): H 9.134 9.134 8.563 0.571 RESID 102 (T): N 108.650 108.650 110.149 -1.499 RESID 102 (T): HA 4.339 4.339 4.273 0.066 RESID 102 (T): C 172.966 172.966 174.390 -1.424 RESID 102 (T): CA 61.304 61.304 61.346 -0.042 RESID 102 (T): CB 68.948 68.948 68.146 0.802 RESID 102 (T): H 8.982 8.982 7.682 1.300 RESID 103 (A): N 123.171 123.171 124.324 -1.153 RESID 103 (A): HA 3.367 3.367 4.015 -0.648 RESID 103 (A): C 178.082 178.082 177.200 0.882 RESID 103 (A): CA 54.115 54.115 53.130 0.985 RESID 103 (A): CB 17.941 17.941 19.177 -1.236 RESID 103 (A): H 6.932 6.932 7.240 -0.308 RESID 104 (G): N 111.443 111.443 110.412 1.031 RESID 104 (G): C 175.274 175.274 174.417 0.857 RESID 104 (G): CA 44.484 44.484 44.600 -0.116 RESID 104 (G): H 8.545 8.545 7.938 0.607 RESID 105 (R): N 119.647 119.647 120.924 -1.277 RESID 105 (R): HA 4.417 4.417 4.100 0.317 RESID 105 (R): C 174.184 174.184 174.897 -0.713 RESID 105 (R): CA 56.744 56.744 56.203 0.541 RESID 105 (R): CB 30.741 30.741 31.323 -0.582 RESID 105 (R): H 7.646 7.646 7.617 0.029 RESID 106 (F): N 117.619 117.619 117.909 -0.290 RESID 106 (F): HA 5.423 5.423 4.685 0.738 RESID 106 (F): C 175.443 175.443 175.245 0.198 RESID 106 (F): CA 57.188 57.188 57.549 -0.361 RESID 106 (F): CB 42.528 42.528 40.490 2.038 RESID 106 (F): H 8.745 8.745 8.275 0.470 RESID 107 (D): N 119.340 119.340 126.472 -7.132 RESID 107 (D): HA 5.178 5.178 5.182 -0.004 RESID 107 (D): C 173.615 173.615 174.525 -0.910 RESID 107 (D): CA 53.703 53.703 54.042 -0.339 RESID 107 (D): CB 45.290 45.290 43.622 1.668 RESID 107 (D): H 8.858 8.858 8.606 0.252 RESID 108 (V): N 121.639 121.639 118.656 2.983 RESID 108 (V): HA 4.913 4.913 5.032 -0.119 RESID 108 (V): C 174.762 174.762 174.108 0.654 RESID 108 (V): CA 60.832 60.832 60.023 0.809 RESID 108 (V): CB 33.939 33.939 35.371 -1.432 RESID 108 (V): H 8.550 8.550 8.543 0.007 RESID 109 (Y): N 121.685 121.685 118.086 3.599 RESID 109 (Y): HA 5.419 5.419 4.865 0.554 RESID 109 (Y): C 173.430 173.430 173.520 -0.090 RESID 109 (Y): CA 55.460 55.460 56.168 -0.708 RESID 109 (Y): CB 42.041 42.041 40.142 1.899 RESID 109 (Y): H 8.894 8.894 8.320 0.574 RESID 110 (F): N 117.355 117.355 116.514 0.841 RESID 110 (F): HA 5.845 5.845 5.683 0.162 RESID 110 (F): C 175.425 175.425 174.693 0.732 RESID 110 (F): CA 56.697 56.697 55.364 1.333 RESID 110 (F): CB 44.118 44.118 41.580 2.538 RESID 110 (F): H 8.898 8.898 7.319 1.579 RESID 111 (I): N 121.807 121.807 122.858 -1.051 RESID 111 (I): HA 5.230 5.230 5.143 0.087 RESID 111 (I): C 176.355 176.355 176.557 -0.202 RESID 111 (I): CA 59.979 59.979 59.932 0.047 RESID 111 (I): CB 39.901 39.901 40.703 -0.802 RESID 111 (I): H 9.660 9.660 8.463 1.197 RESID 112 (S): N 126.063 126.063 122.763 3.300 RESID 112 (S): HA 3.051 3.051 4.412 -1.361 RESID 112 (S): CA 56.697 56.697 56.724 -0.028 RESID 112 (S): CB 63.153 63.153 61.581 1.572 RESID 112 (S): H 9.416 9.416 8.149 1.267 RESID 113 (P): HA 4.259 4.259 4.228 0.031 RESID 113 (P): C 177.214 177.214 177.831 -0.617 RESID 113 (P): CA 64.914 64.914 65.374 -0.460 RESID 113 (P): CB 31.428 31.428 31.618 -0.190 RESID 114 (Q): N 112.298 112.298 114.644 -2.346 RESID 114 (Q): HA 4.383 4.383 4.233 0.150 RESID 114 (Q): C 175.990 175.990 177.134 -1.144 RESID 114 (Q): CA 55.814 55.814 55.903 -0.089 RESID 114 (Q): CB 28.649 28.649 28.609 0.040 RESID 114 (Q): H 7.175 7.175 8.469 -1.294 RESID 115 (G): N 108.911 108.911 106.712 2.199 RESID 115 (G): C 174.162 174.162 173.167 0.995 RESID 115 (G): CA 45.319 45.319 45.010 0.309 RESID 115 (G): H 8.150 8.150 7.831 0.319 RESID 116 (L): N 121.038 121.038 119.885 1.153 RESID 116 (L): HA 4.182 4.182 4.056 0.126 RESID 116 (L): C 175.187 175.187 175.793 -0.606 RESID 116 (L): CA 54.772 54.772 54.142 0.630 RESID 116 (L): CB 42.543 42.543 42.113 0.430 RESID 116 (L): H 7.166 7.166 7.767 -0.601 RESID 117 (K): N 121.584 121.584 121.205 0.379 RESID 117 (K): HA 5.269 5.269 4.260 1.009 RESID 117 (K): C 175.984 175.984 175.299 0.685 RESID 117 (K): CA 55.433 55.433 55.550 -0.117 RESID 117 (K): CB 34.563 34.563 33.618 0.945 RESID 117 (K): H 8.238 8.238 7.904 0.334 RESID 118 (F): N 121.828 121.828 121.234 0.594 RESID 118 (F): HA 4.912 4.912 4.595 0.317 RESID 118 (F): C 176.449 176.449 174.629 1.820 RESID 118 (F): CA 58.006 58.006 57.208 0.798 RESID 118 (F): CB 42.968 42.968 42.493 0.475 RESID 118 (F): H 9.639 9.639 7.845 1.794 RESID 119 (R): N 119.546 119.546 120.475 -0.929 RESID 119 (R): HA 5.111 5.111 4.353 0.758 RESID 119 (R): C 174.704 174.704 175.307 -0.603 RESID 119 (R): CA 55.171 55.171 55.798 -0.627 RESID 119 (R): CB 31.820 31.820 31.032 0.788 RESID 119 (R): H 9.589 9.589 8.496 1.093 RESID 120 (S): N 110.737 110.737 115.130 -4.393 RESID 120 (S): HA 4.341 4.341 4.649 -0.308 RESID 120 (S): C 172.793 172.793 175.061 -2.268 RESID 120 (S): CA 56.032 56.032 56.488 -0.456 RESID 120 (S): CB 66.492 66.492 64.836 1.656 RESID 120 (S): H 7.625 7.625 7.686 -0.061 RESID 121 (K): N 125.451 125.451 127.076 -1.625 RESID 121 (K): HA 3.634 3.634 4.073 -0.439 RESID 121 (K): C 178.826 178.826 177.827 0.999 RESID 121 (K): CA 59.635 59.635 59.250 0.385 RESID 121 (K): CB 31.154 31.154 32.490 -1.336 RESID 121 (K): H 8.816 8.816 8.998 -0.182 RESID 122 (S): N 115.374 115.374 113.666 1.708 RESID 122 (S): HA 4.136 4.136 4.208 -0.072 RESID 122 (S): C 177.427 177.427 176.339 1.088 RESID 122 (S): CA 61.492 61.492 61.880 -0.389 RESID 122 (S): CB 62.342 62.342 62.798 -0.456 RESID 122 (S): H 8.834 8.834 7.939 0.895 RESID 123 (S): N 118.263 118.263 118.146 0.117 RESID 123 (S): HA 4.418 4.418 4.194 0.224 RESID 123 (S): C 178.017 178.017 176.371 1.646 RESID 123 (S): CA 61.540 61.540 61.860 -0.320 RESID 123 (S): CB 62.967 62.967 62.782 0.185 RESID 123 (S): H 8.043 8.043 7.951 0.092 RESID 124 (L): N 126.780 126.780 123.025 3.755 RESID 124 (L): HA 3.648 3.648 3.478 0.170 RESID 124 (L): C 177.987 177.987 177.554 0.433 RESID 124 (L): CA 58.263 58.263 57.471 0.792 RESID 124 (L): CB 42.301 42.301 41.279 1.022 RESID 124 (L): H 7.686 7.686 7.547 0.139 RESID 125 (A): N 121.665 121.665 120.466 1.199 RESID 125 (A): HA 3.690 3.690 3.926 -0.236 RESID 125 (A): C 180.032 180.032 179.564 0.468 RESID 125 (A): CA 55.687 55.687 55.186 0.501 RESID 125 (A): CB 17.880 17.880 18.316 -0.436 RESID 125 (A): H 8.912 8.912 8.359 0.553 RESID 126 (N): N 115.720 115.720 117.397 -1.677 RESID 126 (N): HA 4.493 4.493 4.581 -0.088 RESID 126 (N): C 177.174 177.174 177.153 0.021 RESID 126 (N): CA 56.371 56.371 55.791 0.580 RESID 126 (N): CB 38.523 38.523 38.338 0.185 RESID 126 (N): H 7.963 7.963 7.891 0.072 RESID 127 (Y): N 121.605 121.605 122.830 -1.225 RESID 127 (Y): HA 4.289 4.289 4.168 0.121 RESID 127 (Y): C 177.895 177.895 177.602 0.293 RESID 127 (Y): CA 61.576 61.576 61.835 -0.259 RESID 127 (Y): CB 39.051 39.051 38.178 0.873 RESID 127 (Y): H 7.746 7.746 8.242 -0.496 RESID 128 (L): N 119.365 119.365 118.316 1.049 RESID 128 (L): HA 3.798 3.798 3.458 0.340 RESID 128 (L): C 179.418 179.418 178.584 0.834 RESID 128 (L): CA 57.736 57.736 57.906 -0.170 RESID 128 (L): CB 40.893 40.893 41.479 -0.586 RESID 128 (L): H 8.600 8.600 8.063 0.537 RESID 129 (H): N 115.982 115.982 117.546 -1.564 RESID 129 (H): HA 4.514 4.514 4.144 0.370 RESID 129 (H): C 178.014 178.014 177.329 0.685 RESID 129 (H): CA 58.078 58.078 59.382 -1.304 RESID 129 (H): CB 29.346 29.346 29.802 -0.456 RESID 129 (H): H 8.041 8.041 7.626 0.415 RESID 130 (K): N 119.804 119.804 118.549 1.255 RESID 130 (K): HA 4.082 4.082 3.926 0.156 RESID 130 (K): C 177.320 177.320 178.615 -1.295 RESID 130 (K): CA 58.361 58.361 58.566 -0.205 RESID 130 (K): CB 32.570 32.570 32.452 0.118 RESID 130 (K): H 8.136 8.136 8.156 -0.020 RESID 131 (N): N 115.918 115.918 115.365 0.553 RESID 131 (N): HA 4.656 4.656 4.529 0.127 RESID 131 (N): C 175.335 175.335 175.684 -0.349 RESID 131 (N): CA 53.590 53.590 53.135 0.455 RESID 131 (N): CB 39.280 39.280 38.546 0.734 RESID 131 (N): H 7.663 7.663 7.880 -0.217 RESID 132 (G): N 108.472 108.472 106.757 1.715 RESID 132 (G): C 174.647 174.647 174.104 0.543 RESID 132 (G): CA 46.329 46.329 45.254 1.075 RESID 132 (G): H 7.854 7.854 7.416 0.438 RESID 133 (E): N 120.028 120.028 121.638 -1.610 RESID 133 (E): HA 4.360 4.360 4.451 -0.091 RESID 133 (E): C 177.324 177.324 175.736 1.588 RESID 133 (E): CA 56.712 56.712 55.685 1.027 RESID 133 (E): CB 29.889 29.889 30.163 -0.274 RESID 133 (E): H 8.142 8.142 7.545 0.597 RESID 134 (T): N 114.986 114.986 115.207 -0.221 RESID 134 (T): HA 4.362 4.362 4.549 -0.187 RESID 134 (T): C 174.926 174.926 175.707 -0.781 RESID 134 (T): CA 62.028 62.028 62.023 0.006 RESID 134 (T): CB 69.927 69.927 69.922 0.005 RESID 134 (T): H 8.363 8.363 8.333 0.030 RESID 135 (S): N 118.353 118.353 118.303 0.050 RESID 135 (S): HA 4.530 4.530 4.264 0.266 RESID 135 (S): C 174.284 174.284 175.370 -1.086 RESID 135 (S): CA 59.506 59.506 59.923 -0.417 RESID 135 (S): CB 63.812 63.812 63.175 0.637 RESID 135 (S): H 8.580 8.580 8.171 0.409 RESID 136 (L): N 122.995 122.995 123.887 -0.892 RESID 136 (L): HA 4.456 4.456 4.337 0.119 RESID 136 (L): C 175.105 175.105 176.148 -1.043 RESID 136 (L): CA 54.521 54.521 55.025 -0.504 RESID 136 (L): CB 44.476 44.476 42.433 2.043 RESID 136 (L): H 8.048 8.048 7.671 0.377 RESID 137 (K): N 121.086 121.086 124.141 -3.055 RESID 137 (K): CA 53.066 53.066 53.914 -0.848 RESID 137 (K): CB 33.201 33.201 33.318 -0.117 RESID 137 (K): H 8.786 8.786 8.251 0.535 RESID 138 (P): HA 3.956 3.956 4.471 -0.515 RESID 138 (P): C 177.652 177.652 177.837 -0.185 RESID 138 (P): CA 66.037 66.037 65.269 0.768 RESID 138 (P): CB 31.469 31.469 31.842 -0.373 RESID 139 (E): N 113.380 113.380 115.046 -1.666 RESID 139 (E): HA 4.145 4.145 3.855 0.290 RESID 139 (E): C 176.688 176.688 176.755 -0.067 RESID 139 (E): CA 58.771 58.771 57.918 0.853 RESID 139 (E): CB 28.534 28.534 27.542 0.992 RESID 139 (E): H 8.889 8.889 8.409 0.480 RESID 140 (D): N 119.519 119.519 119.052 0.467 RESID 140 (D): HA 4.304 4.304 4.400 -0.096 RESID 140 (D): C 174.537 174.537 176.051 -1.514 RESID 140 (D): CA 55.908 55.908 55.603 0.305 RESID 140 (D): CB 40.873 40.873 41.766 -0.893 RESID 140 (D): H 8.027 8.027 7.893 0.134 RESID 141 (F): N 118.825 118.825 117.286 1.539 RESID 141 (F): HA 3.867 3.867 4.492 -0.625 RESID 141 (F): C 173.522 173.522 174.114 -0.592 RESID 141 (F): CA 57.268 57.268 55.806 1.462 RESID 141 (F): CB 39.479 39.479 39.673 -0.194 RESID 141 (F): H 7.539 7.539 7.309 0.230 RESID 142 (D): N 122.733 122.733 126.306 -3.573 RESID 142 (D): HA 4.882 4.882 4.561 0.321 RESID 142 (D): C 176.424 176.424 175.619 0.805 RESID 142 (D): CA 53.623 53.623 52.135 1.488 RESID 142 (D): CB 41.683 41.683 42.349 -0.666 RESID 142 (D): H 8.546 8.546 8.556 -0.010 RESID 143 (F): N 127.545 127.545 123.031 4.514 RESID 143 (F): HA 4.508 4.508 4.916 -0.408 RESID 143 (F): C 174.878 174.878 174.755 0.123 RESID 143 (F): CA 59.002 59.002 57.626 1.376 RESID 143 (F): CB 39.504 39.504 38.342 1.162 RESID 143 (F): H 9.406 9.406 8.917 0.489 RESID 144 (T): N 114.719 114.719 116.869 -2.150 RESID 144 (T): HA 4.581 4.581 4.348 0.233 RESID 144 (T): CA 62.519 62.519 60.715 1.804 RESID 144 (T): CB 70.241 70.241 70.260 -0.019 RESID 144 (T): H 8.360 8.360 7.951 0.409 RESID 145 (V): HA 3.992 3.992 4.062 -0.070 RESID 145 (V): C 176.097 176.097 175.479 0.618 RESID 145 (V): CA 62.742 62.742 62.611 0.131 RESID 145 (V): CB 32.515 32.515 32.326 0.189 RESID 145 (V): H 8.856 8.856 8.379 0.477 RESID 146 (L): N 124.454 124.454 125.711 -1.257 RESID 146 (L): HA 4.366 4.366 4.143 0.223 RESID 146 (L): C 176.924 176.924 176.547 0.377 RESID 146 (L): CA 54.963 54.963 56.012 -1.049 RESID 146 (L): CB 42.438 42.438 40.708 1.730 RESID 146 (L): H 8.082 8.082 8.511 -0.429 RESID 147 (S): N 117.581 117.581 118.471 -0.890 RESID 147 (S): HA 4.589 4.589 4.389 0.200 RESID 147 (S): C 173.419 173.419 173.118 0.301 RESID 147 (S): CA 58.281 58.281 58.035 0.246 RESID 147 (S): CB 63.886 63.886 63.373 0.513 RESID 147 (S): H 8.216 8.216 8.401 -0.185 N HA C CA CB H RESID 80 (T): 0.104 -0.161 0.462 0.567 0.540 0.635 RESID 81 (E): 1.620 0.113 -0.259 -1.130 0.558 -0.032 RESID 82 (C): -0.393 -0.079 -0.675 -0.081 -0.406 -0.093 RESID 83 (R): 2.241 -0.010 -0.016 -1.081 0.395 0.348 RESID 84 (K): 6.697 ----- 1.662 -1.533 2.277 -0.082 RESID 85 (S): 4.210 -0.199 0.007 0.984 -0.644 0.811 RESID 86 (V): 0.386 0.495 ----- -1.711 2.745 -0.285 RESID 87 (P): ----- -0.360 -1.479 1.121 -0.249 ----- RESID 88 (C): 1.504 0.059 0.239 0.971 -1.779 0.092 RESID 89 (G): 4.413 ----- 0.746 0.581 ----- 0.203 RESID 90 (W): 1.318 -0.042 0.027 1.134 -2.063 0.984 RESID 91 (E): -0.379 -0.039 -1.282 0.694 -0.290 0.438 RESID 92 (R): 3.434 -0.584 -0.650 -0.720 1.018 0.300 RESID 93 (V): 2.955 -0.247 -0.466 0.570 -1.412 0.069 RESID 94 (V): 4.246 0.056 1.374 2.220 0.224 0.115 RESID 95 (K): 1.019 0.140 -0.009 -0.326 0.383 0.138 RESID 96 (Q): 3.164 -0.087 0.170 0.087 -1.146 0.296 RESID 97 (R): 1.597 0.047 2.362 1.593 -0.532 0.549 RESID 98 (L): 2.381 0.120 1.314 1.889 2.168 0.316 RESID 99 (F): 0.351 0.319 -1.327 -0.291 1.642 0.655 RESID 100 (G): -5.009 ----- 1.299 -0.200 ----- 0.123 RESID 101 (K): 3.007 -0.020 2.445 1.792 0.173 0.571 RESID 102 (T): -1.499 0.066 -1.424 -0.042 0.802 1.300 RESID 103 (A): -1.153 -0.648 0.882 0.985 -1.236 -0.308 RESID 104 (G): 1.031 ----- 0.857 -0.116 ----- 0.607 RESID 105 (R): -1.277 0.317 -0.713 0.541 -0.582 0.029 RESID 106 (F): -0.290 0.738 0.198 -0.361 2.038 0.470 RESID 107 (D): -7.132 -0.004 -0.910 -0.339 1.668 0.252 RESID 108 (V): 2.983 -0.119 0.654 0.809 -1.432 0.007 RESID 109 (Y): 3.599 0.554 -0.090 -0.708 1.899 0.574 RESID 110 (F): 0.841 0.162 0.732 1.333 2.538 1.579 RESID 111 (I): -1.051 0.087 -0.202 0.047 -0.802 1.197 RESID 112 (S): 3.300 -1.361 ----- -0.028 1.572 1.267 RESID 113 (P): ----- 0.031 -0.617 -0.460 -0.190 ----- RESID 114 (Q): -2.346 0.150 -1.144 -0.089 0.040 -1.294 RESID 115 (G): 2.199 ----- 0.995 0.309 ----- 0.319 RESID 116 (L): 1.153 0.126 -0.606 0.630 0.430 -0.601 RESID 117 (K): 0.379 1.009 0.685 -0.117 0.945 0.334 RESID 118 (F): 0.594 0.317 1.820 0.798 0.475 1.794 RESID 119 (R): -0.929 0.758 -0.603 -0.627 0.788 1.093 RESID 120 (S): -4.393 -0.308 -2.268 -0.456 1.656 -0.061 RESID 121 (K): -1.625 -0.439 0.999 0.385 -1.336 -0.182 RESID 122 (S): 1.708 -0.072 1.088 -0.389 -0.456 0.895 RESID 123 (S): 0.117 0.224 1.646 -0.320 0.185 0.092 RESID 124 (L): 3.755 0.170 0.433 0.792 1.022 0.139 RESID 125 (A): 1.199 -0.236 0.468 0.501 -0.436 0.553 RESID 126 (N): -1.677 -0.088 0.021 0.580 0.185 0.072 RESID 127 (Y): -1.225 0.121 0.293 -0.259 0.873 -0.496 RESID 128 (L): 1.049 0.340 0.834 -0.170 -0.586 0.537 RESID 129 (H): -1.564 0.370 0.685 -1.304 -0.456 0.415 RESID 130 (K): 1.255 0.156 -1.295 -0.205 0.118 -0.020 RESID 131 (N): 0.553 0.127 -0.349 0.455 0.734 -0.217 RESID 132 (G): 1.715 ----- 0.543 1.075 ----- 0.438 RESID 133 (E): -1.610 -0.091 1.588 1.027 -0.274 0.597 RESID 134 (T): -0.221 -0.187 -0.781 0.006 0.005 0.030 RESID 135 (S): 0.050 0.266 -1.086 -0.417 0.637 0.409 RESID 136 (L): -0.892 0.119 -1.043 -0.504 2.043 0.377 RESID 137 (K): -3.055 ----- ----- -0.848 -0.117 0.535 RESID 138 (P): ----- -0.515 -0.185 0.768 -0.373 ----- RESID 139 (E): -1.666 0.290 -0.067 0.853 0.992 0.480 RESID 140 (D): 0.467 -0.096 -1.514 0.305 -0.893 0.134 RESID 141 (F): 1.539 -0.625 -0.592 1.462 -0.194 0.230 RESID 142 (D): -3.573 0.321 0.805 1.488 -0.666 -0.010 RESID 143 (F): 4.514 -0.408 0.123 1.376 1.162 0.489 RESID 144 (T): -2.150 0.233 ----- 1.804 -0.019 0.409 RESID 145 (V): ----- -0.070 0.618 0.131 0.189 0.477 RESID 146 (L): -1.257 0.223 0.377 -1.049 1.730 -0.429 RESID 147 (S): -0.890 0.200 0.301 0.246 0.513 -0.185 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 64 Average Difference: -0.490 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 70 Average Difference: -0.070 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 65 Average Difference: -0.120 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 69 Average Difference: -0.240 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 64 Average Difference: -0.301 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 65 Average Difference: -0.315 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.347 -0.387 RESID 79 (S): CA 58.539 58.539 58.265 0.274 RESID 79 (S): CB 64.005 64.005 63.749 0.256 RESID 80 (T): N 115.664 115.664 115.676 -0.012 RESID 80 (T): HA 4.389 4.389 4.008 0.381 RESID 80 (T): C 174.574 174.574 174.695 -0.121 RESID 80 (T): CA 62.123 62.123 62.944 -0.821 RESID 80 (T): CB 69.660 69.660 68.528 1.132 RESID 80 (T): H 8.340 8.340 8.498 -0.158 RESID 81 (E): N 123.120 123.120 122.364 0.756 RESID 81 (E): HA 4.315 4.315 3.796 0.519 RESID 81 (E): C 176.123 176.123 176.693 -0.570 RESID 81 (E): CA 56.672 56.672 58.425 -1.753 RESID 81 (E): CB 30.260 30.260 29.192 1.068 RESID 81 (E): H 8.434 8.434 8.535 -0.101 RESID 82 (C): N 120.924 120.924 117.052 3.872 RESID 82 (C): HA 4.485 4.485 4.163 0.322 RESID 82 (C): C 174.341 174.341 174.968 -0.627 RESID 82 (C): CA 58.456 58.456 60.251 -1.795 RESID 82 (C): CB 27.989 27.989 28.195 -0.206 RESID 82 (C): H 8.392 8.392 8.256 0.136 RESID 83 (R): N 124.156 124.156 119.729 4.427 RESID 83 (R): HA 4.367 4.367 4.368 -0.001 RESID 83 (R): C 176.140 176.140 175.030 1.110 RESID 83 (R): CA 56.268 56.268 55.795 0.473 RESID 83 (R): CB 30.862 30.862 30.635 0.227 RESID 83 (R): H 8.478 8.478 8.476 0.002 RESID 84 (K): N 122.766 122.766 121.433 1.333 RESID 84 (K): C 176.555 176.555 175.814 0.741 RESID 84 (K): CA 55.975 55.975 57.018 -1.043 RESID 84 (K): CB 33.334 33.334 32.714 0.620 RESID 84 (K): H 8.413 8.413 7.750 0.663 RESID 85 (S): N 118.305 118.305 119.979 -1.674 RESID 85 (S): HA 4.408 4.408 4.418 -0.010 RESID 85 (S): C 173.669 173.669 172.296 1.373 RESID 85 (S): CA 58.288 58.288 58.658 -0.370 RESID 85 (S): CB 63.932 63.932 63.863 0.069 RESID 85 (S): H 8.440 8.440 8.439 0.001 RESID 86 (V): N 123.628 123.628 123.716 -0.088 RESID 86 (V): HA 4.285 4.285 4.591 -0.306 RESID 86 (V): CA 60.169 60.169 59.465 0.704 RESID 86 (V): CB 33.380 33.380 32.270 1.110 RESID 86 (V): H 8.279 8.279 7.972 0.307 RESID 87 (P): HA 4.201 4.201 4.388 -0.187 RESID 87 (P): C 175.673 175.673 177.064 -1.391 RESID 87 (P): CA 63.622 63.622 62.790 0.832 RESID 87 (P): CB 32.040 32.040 31.813 0.227 RESID 88 (C): N 120.983 120.983 121.500 -0.517 RESID 88 (C): HA 4.244 4.244 4.379 -0.135 RESID 88 (C): C 176.345 176.345 176.232 0.113 RESID 88 (C): CA 61.162 61.162 60.223 0.939 RESID 88 (C): CB 26.920 26.920 27.454 -0.534 RESID 88 (C): H 8.393 8.393 8.533 -0.140 RESID 89 (G): N 115.997 115.997 114.018 1.979 RESID 89 (G): C 174.168 174.168 173.900 0.268 RESID 89 (G): CA 45.450 45.450 45.342 0.108 RESID 89 (G): H 9.011 9.011 8.727 0.284 RESID 90 (W): N 121.603 121.603 120.673 0.930 RESID 90 (W): HA 4.972 4.972 5.035 -0.063 RESID 90 (W): C 175.327 175.327 176.007 -0.680 RESID 90 (W): CA 57.469 57.469 55.072 2.397 RESID 90 (W): CB 29.505 29.505 30.792 -1.287 RESID 90 (W): H 8.406 8.406 7.645 0.761 RESID 91 (E): N 119.691 119.691 120.869 -1.178 RESID 91 (E): HA 4.851 4.851 4.773 0.078 RESID 91 (E): C 174.309 174.309 175.097 -0.788 RESID 91 (E): CA 55.065 55.065 54.907 0.158 RESID 91 (E): CB 33.413 33.413 33.287 0.126 RESID 91 (E): H 8.963 8.963 8.412 0.551 RESID 92 (R): N 126.749 126.749 126.255 0.494 RESID 92 (R): HA 4.435 4.435 4.447 -0.012 RESID 92 (R): C 174.635 174.635 174.921 -0.286 RESID 92 (R): CA 54.831 54.831 55.235 -0.404 RESID 92 (R): CB 33.153 33.153 31.912 1.241 RESID 92 (R): H 8.944 8.944 8.638 0.306 RESID 93 (V): N 130.450 130.450 126.388 4.062 RESID 93 (V): HA 4.129 4.129 4.248 -0.119 RESID 93 (V): C 173.391 173.391 173.492 -0.101 RESID 93 (V): CA 61.554 61.554 61.230 0.324 RESID 93 (V): CB 34.326 34.326 35.074 -0.748 RESID 93 (V): H 9.096 9.096 7.922 1.174 RESID 94 (V): N 125.534 125.534 122.395 3.139 RESID 94 (V): HA 4.655 4.655 4.953 -0.298 RESID 94 (V): C 175.830 175.830 174.958 0.872 RESID 94 (V): CA 61.295 61.295 60.426 0.869 RESID 94 (V): CB 33.064 33.064 33.726 -0.662 RESID 94 (V): H 8.341 8.341 8.213 0.128 RESID 95 (K): N 128.357 128.357 127.754 0.603 RESID 95 (K): HA 4.884 4.884 4.751 0.133 RESID 95 (K): C 175.169 175.169 175.692 -0.523 RESID 95 (K): CA 54.736 54.736 55.096 -0.360 RESID 95 (K): CB 36.190 36.190 35.526 0.664 RESID 95 (K): H 9.158 9.158 8.868 0.290 RESID 96 (Q): N 128.341 128.341 122.491 5.850 RESID 96 (Q): HA 4.470 4.470 4.384 0.086 RESID 96 (Q): C 175.665 175.665 176.004 -0.339 RESID 96 (Q): CA 54.807 54.807 55.082 -0.275 RESID 96 (Q): CB 30.119 30.119 30.240 -0.121 RESID 96 (Q): H 8.943 8.943 8.511 0.432 RESID 97 (R): N 127.147 127.147 123.804 3.343 RESID 97 (R): HA 4.439 4.439 4.286 0.153 RESID 97 (R): C 178.214 178.214 176.213 2.001 RESID 97 (R): CA 57.719 57.719 56.401 1.319 RESID 97 (R): CB 30.325 30.325 30.538 -0.213 RESID 97 (R): H 9.117 9.117 8.410 0.707 RESID 98 (L): N 125.934 125.934 124.886 1.048 RESID 98 (L): HA 4.342 4.342 4.012 0.330 RESID 98 (L): C 176.647 176.647 176.035 0.612 RESID 98 (L): CA 55.683 55.683 54.777 0.906 RESID 98 (L): CB 44.063 44.063 41.964 2.099 RESID 98 (L): H 9.054 9.054 8.681 0.373 RESID 99 (F): N 119.325 119.325 118.788 0.537 RESID 99 (F): HA 4.951 4.951 4.642 0.309 RESID 99 (F): C 173.854 173.854 175.139 -1.285 RESID 99 (F): CA 56.704 56.704 57.038 -0.334 RESID 99 (F): CB 42.755 42.755 41.002 1.753 RESID 99 (F): H 8.245 8.245 7.569 0.676 RESID 100 (G): N 104.714 104.714 110.234 -5.520 RESID 100 (G): C 176.173 176.173 174.130 2.043 RESID 100 (G): CA 44.124 44.124 44.397 -0.273 RESID 100 (G): H 8.111 8.111 7.957 0.154 RESID 101 (K): N 122.597 122.597 121.266 1.331 RESID 101 (K): HA 4.112 4.112 4.150 -0.038 RESID 101 (K): C 179.615 179.615 177.358 2.257 RESID 101 (K): CA 59.670 59.670 57.947 1.723 RESID 101 (K): CB 32.774 32.774 32.430 0.344 RESID 101 (K): H 9.134 9.134 8.639 0.495 RESID 102 (T): N 108.650 108.650 110.141 -1.491 RESID 102 (T): HA 4.339 4.339 4.296 0.043 RESID 102 (T): C 172.966 172.966 174.358 -1.392 RESID 102 (T): CA 61.304 61.304 62.185 -0.881 RESID 102 (T): CB 68.948 68.948 68.762 0.186 RESID 102 (T): H 8.982 8.982 7.753 1.229 RESID 103 (A): N 123.171 123.171 123.699 -0.528 RESID 103 (A): HA 3.367 3.367 3.831 -0.464 RESID 103 (A): C 178.082 178.082 178.064 0.018 RESID 103 (A): CA 54.115 54.115 53.848 0.267 RESID 103 (A): CB 17.941 17.941 18.828 -0.887 RESID 103 (A): H 6.932 6.932 7.018 -0.086 RESID 104 (G): N 111.443 111.443 108.500 2.943 RESID 104 (G): C 175.274 175.274 174.619 0.655 RESID 104 (G): CA 44.484 44.484 44.672 -0.188 RESID 104 (G): H 8.545 8.545 8.328 0.217 RESID 105 (R): N 119.647 119.647 121.129 -1.482 RESID 105 (R): HA 4.417 4.417 4.589 -0.172 RESID 105 (R): C 174.184 174.184 174.945 -0.761 RESID 105 (R): CA 56.744 56.744 55.419 1.325 RESID 105 (R): CB 30.741 30.741 31.697 -0.956 RESID 105 (R): H 7.646 7.646 7.851 -0.205 RESID 106 (F): N 117.619 117.619 119.194 -1.575 RESID 106 (F): HA 5.423 5.423 4.617 0.806 RESID 106 (F): C 175.443 175.443 175.337 0.106 RESID 106 (F): CA 57.188 57.188 57.853 -0.665 RESID 106 (F): CB 42.528 42.528 40.397 2.131 RESID 106 (F): H 8.745 8.745 8.616 0.129 RESID 107 (D): N 119.340 119.340 126.864 -7.524 RESID 107 (D): HA 5.178 5.178 5.195 -0.017 RESID 107 (D): C 173.615 173.615 174.656 -1.041 RESID 107 (D): CA 53.703 53.703 53.958 -0.255 RESID 107 (D): CB 45.290 45.290 43.040 2.250 RESID 107 (D): H 8.858 8.858 8.398 0.460 RESID 108 (V): N 121.639 121.639 118.384 3.255 RESID 108 (V): HA 4.913 4.913 5.203 -0.290 RESID 108 (V): C 174.762 174.762 174.047 0.715 RESID 108 (V): CA 60.832 60.832 59.415 1.417 RESID 108 (V): CB 33.939 33.939 35.151 -1.212 RESID 108 (V): H 8.550 8.550 8.552 -0.002 RESID 109 (Y): N 121.685 121.685 118.138 3.547 RESID 109 (Y): HA 5.419 5.419 5.041 0.378 RESID 109 (Y): C 173.430 173.430 173.350 0.080 RESID 109 (Y): CA 55.460 55.460 56.047 -0.587 RESID 109 (Y): CB 42.041 42.041 39.960 2.081 RESID 109 (Y): H 8.894 8.894 7.749 1.145 RESID 110 (F): N 117.355 117.355 119.251 -1.896 RESID 110 (F): HA 5.845 5.845 5.323 0.522 RESID 110 (F): C 175.425 175.425 175.502 -0.077 RESID 110 (F): CA 56.697 56.697 56.384 0.313 RESID 110 (F): CB 44.118 44.118 41.295 2.822 RESID 110 (F): H 8.898 8.898 8.506 0.392 RESID 111 (I): N 121.807 121.807 124.120 -2.313 RESID 111 (I): HA 5.230 5.230 4.439 0.791 RESID 111 (I): C 176.355 176.355 175.688 0.667 RESID 111 (I): CA 59.979 59.979 60.187 -0.208 RESID 111 (I): CB 39.901 39.901 40.021 -0.120 RESID 111 (I): H 9.660 9.660 8.534 1.126 RESID 112 (S): N 126.063 126.063 123.138 2.925 RESID 112 (S): HA 3.051 3.051 4.082 -1.031 RESID 112 (S): CA 56.697 56.697 58.042 -1.345 RESID 112 (S): CB 63.153 63.153 62.720 0.433 RESID 112 (S): H 9.416 9.416 7.933 1.483 RESID 113 (P): HA 4.259 4.259 4.379 -0.120 RESID 113 (P): C 177.214 177.214 176.721 0.493 RESID 113 (P): CA 64.914 64.914 64.688 0.226 RESID 113 (P): CB 31.428 31.428 31.722 -0.294 RESID 114 (Q): N 112.298 112.298 116.487 -4.189 RESID 114 (Q): HA 4.383 4.383 4.333 0.050 RESID 114 (Q): C 175.990 175.990 177.043 -1.053 RESID 114 (Q): CA 55.814 55.814 55.640 0.174 RESID 114 (Q): CB 28.649 28.649 28.146 0.503 RESID 114 (Q): H 7.175 7.175 8.039 -0.864 RESID 115 (G): N 108.911 108.911 107.392 1.519 RESID 115 (G): C 174.162 174.162 173.865 0.297 RESID 115 (G): CA 45.319 45.319 45.274 0.045 RESID 115 (G): H 8.150 8.150 8.011 0.139 RESID 116 (L): N 121.038 121.038 121.333 -0.295 RESID 116 (L): HA 4.182 4.182 4.152 0.030 RESID 116 (L): C 175.187 175.187 175.744 -0.557 RESID 116 (L): CA 54.772 54.772 54.632 0.140 RESID 116 (L): CB 42.543 42.543 42.393 0.150 RESID 116 (L): H 7.166 7.166 7.523 -0.357 RESID 117 (K): N 121.584 121.584 120.260 1.324 RESID 117 (K): HA 5.269 5.269 4.036 1.233 RESID 117 (K): C 175.984 175.984 174.714 1.270 RESID 117 (K): CA 55.433 55.433 55.280 0.153 RESID 117 (K): CB 34.563 34.563 34.121 0.442 RESID 117 (K): H 8.238 8.238 7.736 0.502 RESID 118 (F): N 121.828 121.828 122.481 -0.653 RESID 118 (F): HA 4.912 4.912 4.665 0.247 RESID 118 (F): C 176.449 176.449 174.153 2.296 RESID 118 (F): CA 58.006 58.006 57.295 0.711 RESID 118 (F): CB 42.968 42.968 42.301 0.667 RESID 118 (F): H 9.639 9.639 8.043 1.595 RESID 119 (R): N 119.546 119.546 119.690 -0.144 RESID 119 (R): HA 5.111 5.111 4.603 0.508 RESID 119 (R): C 174.704 174.704 174.472 0.232 RESID 119 (R): CA 55.171 55.171 56.087 -0.916 RESID 119 (R): CB 31.820 31.820 31.501 0.319 RESID 119 (R): H 9.589 9.589 8.536 1.053 RESID 120 (S): N 110.737 110.737 115.429 -4.692 RESID 120 (S): HA 4.341 4.341 4.759 -0.418 RESID 120 (S): C 172.793 172.793 174.689 -1.896 RESID 120 (S): CA 56.032 56.032 56.915 -0.883 RESID 120 (S): CB 66.492 66.492 65.400 1.092 RESID 120 (S): H 7.625 7.625 7.706 -0.081 RESID 121 (K): N 125.451 125.451 126.372 -0.921 RESID 121 (K): HA 3.634 3.634 4.231 -0.597 RESID 121 (K): C 178.826 178.826 178.101 0.725 RESID 121 (K): CA 59.635 59.635 59.422 0.213 RESID 121 (K): CB 31.154 31.154 32.433 -1.279 RESID 121 (K): H 8.816 8.816 9.020 -0.204 RESID 122 (S): N 115.374 115.374 114.203 1.171 RESID 122 (S): HA 4.136 4.136 4.260 -0.124 RESID 122 (S): C 177.427 177.427 176.660 0.767 RESID 122 (S): CA 61.492 61.492 61.618 -0.126 RESID 122 (S): CB 62.342 62.342 62.676 -0.334 RESID 122 (S): H 8.834 8.834 8.091 0.743 RESID 123 (S): N 118.263 118.263 118.545 -0.282 RESID 123 (S): HA 4.418 4.418 4.146 0.272 RESID 123 (S): C 178.017 178.017 176.529 1.488 RESID 123 (S): CA 61.540 61.540 61.558 -0.018 RESID 123 (S): CB 62.967 62.967 62.924 0.043 RESID 123 (S): H 8.043 8.043 7.851 0.192 RESID 124 (L): N 126.780 126.780 122.197 4.583 RESID 124 (L): HA 3.648 3.648 3.691 -0.043 RESID 124 (L): C 177.987 177.987 177.446 0.541 RESID 124 (L): CA 58.263 58.263 57.672 0.591 RESID 124 (L): CB 42.301 42.301 41.471 0.830 RESID 124 (L): H 7.686 7.686 7.817 -0.131 RESID 125 (A): N 121.665 121.665 119.669 1.996 RESID 125 (A): HA 3.690 3.690 3.953 -0.263 RESID 125 (A): C 180.032 180.032 179.297 0.735 RESID 125 (A): CA 55.687 55.687 55.294 0.393 RESID 125 (A): CB 17.880 17.880 18.045 -0.165 RESID 125 (A): H 8.912 8.912 7.902 1.010 RESID 126 (N): N 115.720 115.720 117.373 -1.653 RESID 126 (N): HA 4.493 4.493 4.506 -0.013 RESID 126 (N): C 177.174 177.174 176.773 0.401 RESID 126 (N): CA 56.371 56.371 55.633 0.738 RESID 126 (N): CB 38.523 38.523 38.202 0.321 RESID 126 (N): H 7.963 7.963 7.433 0.530 RESID 127 (Y): N 121.605 121.605 122.015 -0.410 RESID 127 (Y): HA 4.289 4.289 4.046 0.243 RESID 127 (Y): C 177.895 177.895 177.791 0.104 RESID 127 (Y): CA 61.576 61.576 61.527 0.049 RESID 127 (Y): CB 39.051 39.051 37.895 1.156 RESID 127 (Y): H 7.746 7.746 7.959 -0.213 RESID 128 (L): N 119.365 119.365 117.904 1.461 RESID 128 (L): HA 3.798 3.798 3.534 0.264 RESID 128 (L): C 179.418 179.418 178.810 0.608 RESID 128 (L): CA 57.736 57.736 57.601 0.135 RESID 128 (L): CB 40.893 40.893 41.436 -0.543 RESID 128 (L): H 8.600 8.600 8.062 0.538 RESID 129 (H): N 115.982 115.982 118.455 -2.473 RESID 129 (H): HA 4.514 4.514 4.165 0.349 RESID 129 (H): C 178.014 178.014 177.547 0.467 RESID 129 (H): CA 58.078 58.078 59.741 -1.663 RESID 129 (H): CB 29.346 29.346 29.924 -0.577 RESID 129 (H): H 8.041 8.041 7.639 0.402 RESID 130 (K): N 119.804 119.804 119.551 0.253 RESID 130 (K): HA 4.082 4.082 4.086 -0.004 RESID 130 (K): C 177.320 177.320 178.290 -0.970 RESID 130 (K): CA 58.361 58.361 58.737 -0.376 RESID 130 (K): CB 32.570 32.570 32.399 0.171 RESID 130 (K): H 8.136 8.136 8.018 0.118 RESID 131 (N): N 115.918 115.918 115.963 -0.045 RESID 131 (N): HA 4.656 4.656 4.612 0.044 RESID 131 (N): C 175.335 175.335 175.205 0.130 RESID 131 (N): CA 53.590 53.590 53.709 -0.118 RESID 131 (N): CB 39.280 39.280 38.705 0.575 RESID 131 (N): H 7.663 7.663 7.489 0.174 RESID 132 (G): N 108.472 108.472 105.934 2.538 RESID 132 (G): C 174.647 174.647 174.772 -0.125 RESID 132 (G): CA 46.329 46.329 45.761 0.568 RESID 132 (G): H 7.854 7.854 8.047 -0.193 RESID 133 (E): N 120.028 120.028 118.722 1.306 RESID 133 (E): HA 4.360 4.360 4.307 0.053 RESID 133 (E): C 177.324 177.324 176.660 0.664 RESID 133 (E): CA 56.712 56.712 57.502 -0.790 RESID 133 (E): CB 29.889 29.889 30.624 -0.735 RESID 133 (E): H 8.142 8.142 8.139 0.003 RESID 134 (T): N 114.986 114.986 108.688 6.298 RESID 134 (T): HA 4.362 4.362 3.997 0.365 RESID 134 (T): C 174.926 174.926 175.253 -0.327 RESID 134 (T): CA 62.028 62.028 64.038 -2.010 RESID 134 (T): CB 69.927 69.927 66.982 2.945 RESID 134 (T): H 8.363 8.363 8.022 0.341 RESID 135 (S): N 118.353 118.353 115.948 2.405 RESID 135 (S): HA 4.530 4.530 4.257 0.273 RESID 135 (S): C 174.284 174.284 174.622 -0.338 RESID 135 (S): CA 59.506 59.506 60.310 -0.804 RESID 135 (S): CB 63.812 63.812 63.440 0.372 RESID 135 (S): H 8.580 8.580 8.244 0.336 RESID 136 (L): N 122.995 122.995 122.571 0.424 RESID 136 (L): HA 4.456 4.456 4.292 0.164 RESID 136 (L): C 175.105 175.105 176.209 -1.104 RESID 136 (L): CA 54.521 54.521 55.239 -0.718 RESID 136 (L): CB 44.476 44.476 42.490 1.986 RESID 136 (L): H 8.048 8.048 7.974 0.074 RESID 137 (K): N 121.086 121.086 123.083 -1.997 RESID 137 (K): CA 53.066 53.066 53.699 -0.633 RESID 137 (K): CB 33.201 33.201 32.806 0.395 RESID 137 (K): H 8.786 8.786 8.226 0.560 RESID 138 (P): HA 3.956 3.956 4.562 -0.606 RESID 138 (P): C 177.652 177.652 178.073 -0.421 RESID 138 (P): CA 66.037 66.037 65.608 0.429 RESID 138 (P): CB 31.469 31.469 31.926 -0.457 RESID 139 (E): N 113.380 113.380 115.471 -2.091 RESID 139 (E): HA 4.145 4.145 4.003 0.142 RESID 139 (E): C 176.688 176.688 177.262 -0.574 RESID 139 (E): CA 58.771 58.771 57.775 0.996 RESID 139 (E): CB 28.534 28.534 28.006 0.528 RESID 139 (E): H 8.889 8.889 8.683 0.206 RESID 140 (D): N 119.519 119.519 119.441 0.078 RESID 140 (D): HA 4.304 4.304 4.452 -0.148 RESID 140 (D): C 174.537 174.537 175.740 -1.203 RESID 140 (D): CA 55.908 55.908 55.773 0.135 RESID 140 (D): CB 40.873 40.873 41.563 -0.690 RESID 140 (D): H 8.027 8.027 8.242 -0.215 RESID 141 (F): N 118.825 118.825 117.785 1.040 RESID 141 (F): HA 3.867 3.867 4.588 -0.721 RESID 141 (F): C 173.522 173.522 174.170 -0.648 RESID 141 (F): CA 57.268 57.268 56.917 0.351 RESID 141 (F): CB 39.479 39.479 39.515 -0.036 RESID 141 (F): H 7.539 7.539 7.467 0.072 RESID 142 (D): N 122.733 122.733 125.983 -3.250 RESID 142 (D): HA 4.882 4.882 4.790 0.092 RESID 142 (D): C 176.424 176.424 175.813 0.611 RESID 142 (D): CA 53.623 53.623 52.599 1.024 RESID 142 (D): CB 41.683 41.683 42.778 -1.095 RESID 142 (D): H 8.546 8.546 8.569 -0.023 RESID 143 (F): N 127.545 127.545 122.441 5.104 RESID 143 (F): HA 4.508 4.508 4.678 -0.170 RESID 143 (F): C 174.878 174.878 175.366 -0.488 RESID 143 (F): CA 59.002 59.002 58.858 0.144 RESID 143 (F): CB 39.504 39.504 38.643 0.861 RESID 143 (F): H 9.406 9.406 8.658 0.748 RESID 144 (T): N 114.719 114.719 116.294 -1.575 RESID 144 (T): HA 4.581 4.581 3.779 0.802 RESID 144 (T): CA 62.519 62.519 62.187 0.332 RESID 144 (T): CB 70.241 70.241 68.953 1.288 RESID 144 (T): H 8.360 8.360 6.724 1.636 RESID 145 (V): HA 3.992 3.992 3.922 0.070 RESID 145 (V): C 176.097 176.097 175.321 0.776 RESID 145 (V): CA 62.742 62.742 63.249 -0.507 RESID 145 (V): CB 32.515 32.515 31.743 0.772 RESID 145 (V): H 8.856 8.856 8.450 0.406 RESID 146 (L): N 124.454 124.454 129.947 -5.493 RESID 146 (L): HA 4.366 4.366 4.347 0.019 RESID 146 (L): C 176.924 176.924 177.357 -0.433 RESID 146 (L): CA 54.963 54.963 56.186 -1.223 RESID 146 (L): CB 42.438 42.438 42.568 -0.130 RESID 146 (L): H 8.082 8.082 8.895 -0.813 RESID 147 (S): N 117.581 117.581 112.729 4.852 RESID 147 (S): HA 4.589 4.589 4.353 0.236 RESID 147 (S): C 173.419 173.419 173.689 -0.270 RESID 147 (S): CA 58.281 58.281 58.558 -0.277 RESID 147 (S): CB 63.886 63.886 63.722 0.164 RESID 147 (S): H 8.216 8.216 7.938 0.278 N HA C CA CB H RESID 80 (T): -0.012 0.381 -0.121 -0.821 1.132 -0.158 RESID 81 (E): 0.756 0.519 -0.570 -1.753 1.068 -0.101 RESID 82 (C): 3.872 0.322 -0.627 -1.795 -0.206 0.136 RESID 83 (R): 4.427 -0.001 1.110 0.473 0.227 0.002 RESID 84 (K): 1.333 ----- 0.741 -1.043 0.620 0.663 RESID 85 (S): -1.674 -0.010 1.373 -0.370 0.069 0.001 RESID 86 (V): -0.088 -0.306 ----- 0.704 1.110 0.307 RESID 87 (P): ----- -0.187 -1.391 0.832 0.227 ----- RESID 88 (C): -0.517 -0.135 0.113 0.939 -0.534 -0.140 RESID 89 (G): 1.979 ----- 0.268 0.108 ----- 0.284 RESID 90 (W): 0.930 -0.063 -0.680 2.397 -1.287 0.761 RESID 91 (E): -1.178 0.078 -0.788 0.158 0.126 0.551 RESID 92 (R): 0.494 -0.012 -0.286 -0.404 1.241 0.306 RESID 93 (V): 4.062 -0.119 -0.101 0.324 -0.748 1.174 RESID 94 (V): 3.139 -0.298 0.872 0.869 -0.662 0.128 RESID 95 (K): 0.603 0.133 -0.523 -0.360 0.664 0.290 RESID 96 (Q): 5.850 0.086 -0.339 -0.275 -0.121 0.432 RESID 97 (R): 3.343 0.153 2.001 1.319 -0.213 0.707 RESID 98 (L): 1.048 0.330 0.612 0.906 2.099 0.373 RESID 99 (F): 0.537 0.309 -1.285 -0.334 1.753 0.676 RESID 100 (G): -5.520 ----- 2.043 -0.273 ----- 0.154 RESID 101 (K): 1.331 -0.038 2.257 1.723 0.344 0.495 RESID 102 (T): -1.491 0.043 -1.392 -0.881 0.186 1.229 RESID 103 (A): -0.528 -0.464 0.018 0.267 -0.887 -0.086 RESID 104 (G): 2.943 ----- 0.655 -0.188 ----- 0.217 RESID 105 (R): -1.482 -0.172 -0.761 1.325 -0.956 -0.205 RESID 106 (F): -1.575 0.806 0.106 -0.665 2.131 0.129 RESID 107 (D): -7.524 -0.017 -1.041 -0.255 2.250 0.460 RESID 108 (V): 3.255 -0.290 0.715 1.417 -1.212 -0.002 RESID 109 (Y): 3.547 0.378 0.080 -0.587 2.081 1.145 RESID 110 (F): -1.896 0.522 -0.077 0.313 2.822 0.392 RESID 111 (I): -2.313 0.791 0.667 -0.208 -0.120 1.126 RESID 112 (S): 2.925 -1.031 ----- -1.345 0.433 1.483 RESID 113 (P): ----- -0.120 0.493 0.226 -0.294 ----- RESID 114 (Q): -4.189 0.050 -1.053 0.174 0.503 -0.864 RESID 115 (G): 1.519 ----- 0.297 0.045 ----- 0.139 RESID 116 (L): -0.295 0.030 -0.557 0.140 0.150 -0.357 RESID 117 (K): 1.324 1.233 1.270 0.153 0.442 0.502 RESID 118 (F): -0.653 0.247 2.296 0.711 0.667 1.595 RESID 119 (R): -0.144 0.508 0.232 -0.916 0.319 1.053 RESID 120 (S): -4.692 -0.418 -1.896 -0.883 1.092 -0.081 RESID 121 (K): -0.921 -0.597 0.725 0.213 -1.279 -0.204 RESID 122 (S): 1.171 -0.124 0.767 -0.126 -0.334 0.743 RESID 123 (S): -0.282 0.272 1.488 -0.018 0.043 0.192 RESID 124 (L): 4.583 -0.043 0.541 0.591 0.830 -0.131 RESID 125 (A): 1.996 -0.263 0.735 0.393 -0.165 1.010 RESID 126 (N): -1.653 -0.013 0.401 0.738 0.321 0.530 RESID 127 (Y): -0.410 0.243 0.104 0.049 1.156 -0.213 RESID 128 (L): 1.461 0.264 0.608 0.135 -0.543 0.538 RESID 129 (H): -2.473 0.349 0.467 -1.663 -0.577 0.402 RESID 130 (K): 0.253 -0.004 -0.970 -0.376 0.171 0.118 RESID 131 (N): -0.045 0.044 0.130 -0.118 0.575 0.174 RESID 132 (G): 2.538 ----- -0.125 0.568 ----- -0.193 RESID 133 (E): 1.306 0.053 0.664 -0.790 -0.735 0.003 RESID 134 (T): 6.298 0.365 -0.327 -2.010 2.945 0.341 RESID 135 (S): 2.405 0.273 -0.338 -0.804 0.372 0.336 RESID 136 (L): 0.424 0.164 -1.104 -0.718 1.986 0.074 RESID 137 (K): -1.997 ----- ----- -0.633 0.395 0.560 RESID 138 (P): ----- -0.606 -0.421 0.429 -0.457 ----- RESID 139 (E): -2.091 0.142 -0.574 0.996 0.528 0.206 RESID 140 (D): 0.078 -0.148 -1.203 0.135 -0.690 -0.215 RESID 141 (F): 1.040 -0.721 -0.648 0.351 -0.036 0.072 RESID 142 (D): -3.250 0.092 0.611 1.024 -1.095 -0.023 RESID 143 (F): 5.104 -0.170 -0.488 0.144 0.861 0.748 RESID 144 (T): -1.575 0.802 ----- 0.332 1.288 1.636 RESID 145 (V): ----- 0.070 0.776 -0.507 0.772 0.406 RESID 146 (L): -5.493 0.019 -0.433 -1.223 -0.130 -0.813 RESID 147 (S): 4.852 0.236 -0.270 -0.277 0.164 0.278 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 64 Average Difference: -0.418 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 70 Average Difference: -0.101 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 65 Average Difference: -0.084 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 69 Average Difference: 0.011 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 64 Average Difference: -0.362 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 65 Average Difference: -0.331 +/- 0.507 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.687 0.273 RESID 79 (S): CA 58.539 58.539 57.707 0.832 RESID 79 (S): CB 64.005 64.005 63.885 0.120 RESID 80 (T): N 115.664 115.664 120.006 -4.342 RESID 80 (T): HA 4.389 4.389 4.292 0.097 RESID 80 (T): C 174.574 174.574 174.287 0.287 RESID 80 (T): CA 62.123 62.123 63.064 -0.941 RESID 80 (T): CB 69.660 69.660 69.575 0.085 RESID 80 (T): H 8.340 8.340 8.624 -0.284 RESID 81 (E): N 123.120 123.120 120.072 3.048 RESID 81 (E): HA 4.315 4.315 4.431 -0.116 RESID 81 (E): C 176.123 176.123 174.610 1.513 RESID 81 (E): CA 56.672 56.672 56.910 -0.237 RESID 81 (E): CB 30.260 30.260 30.810 -0.550 RESID 81 (E): H 8.434 8.434 7.936 0.498 RESID 82 (C): N 120.924 120.924 125.104 -4.180 RESID 82 (C): HA 4.485 4.485 4.697 -0.212 RESID 82 (C): C 174.341 174.341 173.760 0.581 RESID 82 (C): CA 58.456 58.456 59.070 -0.614 RESID 82 (C): CB 27.989 27.989 28.293 -0.304 RESID 82 (C): H 8.392 8.392 8.901 -0.509 RESID 83 (R): N 124.156 124.156 122.070 2.086 RESID 83 (R): HA 4.367 4.367 4.157 0.210 RESID 83 (R): C 176.140 176.140 175.457 0.683 RESID 83 (R): CA 56.268 56.268 56.749 -0.481 RESID 83 (R): CB 30.862 30.862 30.514 0.348 RESID 83 (R): H 8.478 8.478 8.249 0.229 RESID 84 (K): N 122.766 122.766 121.367 1.399 RESID 84 (K): C 176.555 176.555 175.528 1.027 RESID 84 (K): CA 55.975 55.975 56.875 -0.900 RESID 84 (K): CB 33.334 33.334 32.648 0.686 RESID 84 (K): H 8.413 8.413 8.458 -0.045 RESID 85 (S): N 118.305 118.305 111.814 6.491 RESID 85 (S): HA 4.408 4.408 3.989 0.419 RESID 85 (S): C 173.669 173.669 172.655 1.014 RESID 85 (S): CA 58.288 58.288 59.910 -1.622 RESID 85 (S): CB 63.932 63.932 62.727 1.205 RESID 85 (S): H 8.440 8.440 8.567 -0.127 RESID 86 (V): N 123.628 123.628 119.497 4.131 RESID 86 (V): HA 4.285 4.285 4.455 -0.170 RESID 86 (V): CA 60.169 60.169 58.647 1.522 RESID 86 (V): CB 33.380 33.380 32.742 0.638 RESID 86 (V): H 8.279 8.279 7.652 0.627 RESID 87 (P): HA 4.201 4.201 4.531 -0.330 RESID 87 (P): C 175.673 175.673 177.015 -1.342 RESID 87 (P): CA 63.622 63.622 62.602 1.020 RESID 87 (P): CB 32.040 32.040 32.270 -0.230 RESID 88 (C): N 120.983 120.983 121.666 -0.683 RESID 88 (C): HA 4.244 4.244 4.350 -0.106 RESID 88 (C): C 176.345 176.345 176.663 -0.318 RESID 88 (C): CA 61.162 61.162 61.389 -0.227 RESID 88 (C): CB 26.920 26.920 27.502 -0.582 RESID 88 (C): H 8.393 8.393 8.663 -0.270 RESID 89 (G): N 115.997 115.997 112.639 3.358 RESID 89 (G): C 174.168 174.168 173.239 0.929 RESID 89 (G): CA 45.450 45.450 45.036 0.414 RESID 89 (G): H 9.011 9.011 8.631 0.380 RESID 90 (W): N 121.603 121.603 120.395 1.208 RESID 90 (W): HA 4.972 4.972 5.030 -0.058 RESID 90 (W): C 175.327 175.327 176.129 -0.802 RESID 90 (W): CA 57.469 57.469 56.364 1.105 RESID 90 (W): CB 29.505 29.505 31.289 -1.784 RESID 90 (W): H 8.406 8.406 7.484 0.922 RESID 91 (E): N 119.691 119.691 121.410 -1.719 RESID 91 (E): HA 4.851 4.851 4.814 0.037 RESID 91 (E): C 174.309 174.309 175.334 -1.025 RESID 91 (E): CA 55.065 55.065 55.312 -0.247 RESID 91 (E): CB 33.413 33.413 32.784 0.629 RESID 91 (E): H 8.963 8.963 8.597 0.366 RESID 92 (R): N 126.749 126.749 123.487 3.262 RESID 92 (R): HA 4.435 4.435 4.788 -0.353 RESID 92 (R): C 174.635 174.635 175.564 -0.929 RESID 92 (R): CA 54.831 54.831 55.579 -0.748 RESID 92 (R): CB 33.153 33.153 31.542 1.611 RESID 92 (R): H 8.944 8.944 8.629 0.315 RESID 93 (V): N 130.450 130.450 127.808 2.642 RESID 93 (V): HA 4.129 4.129 4.390 -0.261 RESID 93 (V): C 173.391 173.391 174.069 -0.678 RESID 93 (V): CA 61.554 61.554 61.151 0.403 RESID 93 (V): CB 34.326 34.326 35.132 -0.806 RESID 93 (V): H 9.096 9.096 8.220 0.876 RESID 94 (V): N 125.534 125.534 120.989 4.545 RESID 94 (V): HA 4.655 4.655 5.047 -0.392 RESID 94 (V): C 175.830 175.830 175.113 0.717 RESID 94 (V): CA 61.295 61.295 60.174 1.121 RESID 94 (V): CB 33.064 33.064 34.285 -1.221 RESID 94 (V): H 8.341 8.341 8.276 0.065 RESID 95 (K): N 128.357 128.357 125.348 3.009 RESID 95 (K): HA 4.884 4.884 4.797 0.087 RESID 95 (K): C 175.169 175.169 175.574 -0.405 RESID 95 (K): CA 54.736 54.736 54.745 -0.009 RESID 95 (K): CB 36.190 36.190 35.774 0.416 RESID 95 (K): H 9.158 9.158 8.947 0.211 RESID 96 (Q): N 128.341 128.341 123.486 4.855 RESID 96 (Q): HA 4.470 4.470 4.388 0.082 RESID 96 (Q): C 175.665 175.665 175.777 -0.112 RESID 96 (Q): CA 54.807 54.807 55.829 -1.022 RESID 96 (Q): CB 30.119 30.119 29.780 0.339 RESID 96 (Q): H 8.943 8.943 8.593 0.350 RESID 97 (R): N 127.147 127.147 125.963 1.184 RESID 97 (R): HA 4.439 4.439 4.373 0.066 RESID 97 (R): C 178.214 178.214 175.815 2.399 RESID 97 (R): CA 57.719 57.719 55.733 1.986 RESID 97 (R): CB 30.325 30.325 30.923 -0.598 RESID 97 (R): H 9.117 9.117 8.592 0.525 RESID 98 (L): N 125.934 125.934 122.575 3.359 RESID 98 (L): HA 4.342 4.342 3.972 0.370 RESID 98 (L): C 176.647 176.647 176.909 -0.262 RESID 98 (L): CA 55.683 55.683 55.441 0.242 RESID 98 (L): CB 44.063 44.063 41.998 2.065 RESID 98 (L): H 9.054 9.054 8.290 0.764 RESID 99 (F): N 119.325 119.325 115.305 4.020 RESID 99 (F): HA 4.951 4.951 4.754 0.197 RESID 99 (F): C 173.854 173.854 175.701 -1.847 RESID 99 (F): CA 56.704 56.704 57.040 -0.336 RESID 99 (F): CB 42.755 42.755 41.835 0.920 RESID 99 (F): H 8.245 8.245 7.841 0.404 RESID 100 (G): N 104.714 104.714 110.493 -5.779 RESID 100 (G): C 176.173 176.173 173.570 2.603 RESID 100 (G): CA 44.124 44.124 44.733 -0.609 RESID 100 (G): H 8.111 8.111 8.577 -0.466 RESID 101 (K): N 122.597 122.597 120.312 2.285 RESID 101 (K): HA 4.112 4.112 4.388 -0.276 RESID 101 (K): C 179.615 179.615 177.324 2.291 RESID 101 (K): CA 59.670 59.670 57.259 2.411 RESID 101 (K): CB 32.774 32.774 32.997 -0.223 RESID 101 (K): H 9.134 9.134 8.346 0.788 RESID 102 (T): N 108.650 108.650 110.608 -1.958 RESID 102 (T): HA 4.339 4.339 4.398 -0.059 RESID 102 (T): C 172.966 172.966 174.306 -1.340 RESID 102 (T): CA 61.304 61.304 60.935 0.369 RESID 102 (T): CB 68.948 68.948 69.240 -0.292 RESID 102 (T): H 8.982 8.982 7.631 1.351 RESID 103 (A): N 123.171 123.171 124.037 -0.866 RESID 103 (A): HA 3.367 3.367 4.049 -0.682 RESID 103 (A): C 178.082 178.082 178.875 -0.793 RESID 103 (A): CA 54.115 54.115 53.724 0.391 RESID 103 (A): CB 17.941 17.941 19.017 -1.075 RESID 103 (A): H 6.932 6.932 7.531 -0.599 RESID 104 (G): N 111.443 111.443 107.196 4.247 RESID 104 (G): C 175.274 175.274 174.152 1.122 RESID 104 (G): CA 44.484 44.484 45.462 -0.978 RESID 104 (G): H 8.545 8.545 8.822 -0.277 RESID 105 (R): N 119.647 119.647 120.538 -0.891 RESID 105 (R): HA 4.417 4.417 4.498 -0.081 RESID 105 (R): C 174.184 174.184 175.139 -0.955 RESID 105 (R): CA 56.744 56.744 54.780 1.964 RESID 105 (R): CB 30.741 30.741 32.009 -1.268 RESID 105 (R): H 7.646 7.646 7.279 0.367 RESID 106 (F): N 117.619 117.619 123.956 -6.337 RESID 106 (F): HA 5.423 5.423 4.725 0.698 RESID 106 (F): C 175.443 175.443 175.626 -0.183 RESID 106 (F): CA 57.188 57.188 57.680 -0.492 RESID 106 (F): CB 42.528 42.528 40.460 2.068 RESID 106 (F): H 8.745 8.745 8.735 0.010 RESID 107 (D): N 119.340 119.340 125.752 -6.412 RESID 107 (D): HA 5.178 5.178 5.194 -0.016 RESID 107 (D): C 173.615 173.615 174.817 -1.202 RESID 107 (D): CA 53.703 53.703 54.080 -0.377 RESID 107 (D): CB 45.290 45.290 43.704 1.586 RESID 107 (D): H 8.858 8.858 8.497 0.361 RESID 108 (V): N 121.639 121.639 119.201 2.438 RESID 108 (V): HA 4.913 4.913 5.294 -0.381 RESID 108 (V): C 174.762 174.762 173.993 0.769 RESID 108 (V): CA 60.832 60.832 60.361 0.471 RESID 108 (V): CB 33.939 33.939 35.875 -1.936 RESID 108 (V): H 8.550 8.550 8.555 -0.005 RESID 109 (Y): N 121.685 121.685 119.364 2.321 RESID 109 (Y): HA 5.419 5.419 5.043 0.376 RESID 109 (Y): C 173.430 173.430 173.340 0.090 RESID 109 (Y): CA 55.460 55.460 56.387 -0.927 RESID 109 (Y): CB 42.041 42.041 39.962 2.079 RESID 109 (Y): H 8.894 8.894 8.257 0.637 RESID 110 (F): N 117.355 117.355 116.622 0.733 RESID 110 (F): HA 5.845 5.845 5.639 0.206 RESID 110 (F): C 175.425 175.425 174.764 0.661 RESID 110 (F): CA 56.697 56.697 54.761 1.935 RESID 110 (F): CB 44.118 44.118 41.261 2.857 RESID 110 (F): H 8.898 8.898 7.222 1.676 RESID 111 (I): N 121.807 121.807 121.389 0.418 RESID 111 (I): HA 5.230 5.230 4.724 0.506 RESID 111 (I): C 176.355 176.355 175.504 0.851 RESID 111 (I): CA 59.979 59.979 60.281 -0.302 RESID 111 (I): CB 39.901 39.901 40.843 -0.942 RESID 111 (I): H 9.660 9.660 8.375 1.285 RESID 112 (S): N 126.063 126.063 121.182 4.881 RESID 112 (S): HA 3.051 3.051 3.866 -0.815 RESID 112 (S): CA 56.697 56.697 55.294 1.403 RESID 112 (S): CB 63.153 63.153 64.310 -1.157 RESID 112 (S): H 9.416 9.416 8.575 0.841 RESID 113 (P): HA 4.259 4.259 4.204 0.055 RESID 113 (P): C 177.214 177.214 177.791 -0.577 RESID 113 (P): CA 64.914 64.914 64.782 0.132 RESID 113 (P): CB 31.428 31.428 31.654 -0.226 RESID 114 (Q): N 112.298 112.298 117.473 -5.175 RESID 114 (Q): HA 4.383 4.383 4.248 0.135 RESID 114 (Q): C 175.990 175.990 176.844 -0.854 RESID 114 (Q): CA 55.814 55.814 55.515 0.299 RESID 114 (Q): CB 28.649 28.649 28.448 0.201 RESID 114 (Q): H 7.175 7.175 8.049 -0.874 RESID 115 (G): N 108.911 108.911 106.457 2.454 RESID 115 (G): C 174.162 174.162 174.001 0.161 RESID 115 (G): CA 45.319 45.319 45.405 -0.086 RESID 115 (G): H 8.150 8.150 7.751 0.399 RESID 116 (L): N 121.038 121.038 121.417 -0.379 RESID 116 (L): HA 4.182 4.182 4.148 0.034 RESID 116 (L): C 175.187 175.187 175.881 -0.694 RESID 116 (L): CA 54.772 54.772 54.284 0.488 RESID 116 (L): CB 42.543 42.543 42.331 0.212 RESID 116 (L): H 7.166 7.166 7.625 -0.459 RESID 117 (K): N 121.584 121.584 120.644 0.940 RESID 117 (K): HA 5.269 5.269 4.416 0.853 RESID 117 (K): C 175.984 175.984 175.357 0.627 RESID 117 (K): CA 55.433 55.433 55.722 -0.290 RESID 117 (K): CB 34.563 34.563 33.923 0.640 RESID 117 (K): H 8.238 8.238 7.954 0.284 RESID 118 (F): N 121.828 121.828 121.599 0.229 RESID 118 (F): HA 4.912 4.912 4.653 0.259 RESID 118 (F): C 176.449 176.449 174.194 2.255 RESID 118 (F): CA 58.006 58.006 57.177 0.829 RESID 118 (F): CB 42.968 42.968 42.195 0.773 RESID 118 (F): H 9.639 9.639 8.135 1.504 RESID 119 (R): N 119.546 119.546 120.856 -1.310 RESID 119 (R): HA 5.111 5.111 4.120 0.991 RESID 119 (R): C 174.704 174.704 175.408 -0.704 RESID 119 (R): CA 55.171 55.171 55.705 -0.534 RESID 119 (R): CB 31.820 31.820 31.440 0.380 RESID 119 (R): H 9.589 9.589 8.481 1.108 RESID 120 (S): N 110.737 110.737 115.544 -4.807 RESID 120 (S): HA 4.341 4.341 4.882 -0.541 RESID 120 (S): C 172.793 172.793 175.298 -2.505 RESID 120 (S): CA 56.032 56.032 56.130 -0.098 RESID 120 (S): CB 66.492 66.492 64.635 1.857 RESID 120 (S): H 7.625 7.625 7.761 -0.136 RESID 121 (K): N 125.451 125.451 127.074 -1.623 RESID 121 (K): HA 3.634 3.634 4.418 -0.784 RESID 121 (K): C 178.826 178.826 178.046 0.780 RESID 121 (K): CA 59.635 59.635 59.282 0.353 RESID 121 (K): CB 31.154 31.154 32.262 -1.108 RESID 121 (K): H 8.816 8.816 9.141 -0.325 RESID 122 (S): N 115.374 115.374 116.396 -1.022 RESID 122 (S): HA 4.136 4.136 4.216 -0.080 RESID 122 (S): C 177.427 177.427 176.343 1.084 RESID 122 (S): CA 61.492 61.492 61.117 0.375 RESID 122 (S): CB 62.342 62.342 62.801 -0.459 RESID 122 (S): H 8.834 8.834 7.998 0.836 RESID 123 (S): N 118.263 118.263 118.026 0.237 RESID 123 (S): HA 4.418 4.418 4.325 0.093 RESID 123 (S): C 178.017 178.017 176.643 1.374 RESID 123 (S): CA 61.540 61.540 61.153 0.387 RESID 123 (S): CB 62.967 62.967 63.225 -0.258 RESID 123 (S): H 8.043 8.043 7.895 0.148 RESID 124 (L): N 126.780 126.780 122.343 4.437 RESID 124 (L): HA 3.648 3.648 3.697 -0.049 RESID 124 (L): C 177.987 177.987 178.026 -0.039 RESID 124 (L): CA 58.263 58.263 57.884 0.379 RESID 124 (L): CB 42.301 42.301 41.623 0.678 RESID 124 (L): H 7.686 7.686 7.755 -0.069 RESID 125 (A): N 121.665 121.665 120.457 1.208 RESID 125 (A): HA 3.690 3.690 3.977 -0.287 RESID 125 (A): C 180.032 180.032 179.621 0.411 RESID 125 (A): CA 55.687 55.687 55.275 0.412 RESID 125 (A): CB 17.880 17.880 18.221 -0.341 RESID 125 (A): H 8.912 8.912 8.484 0.428 RESID 126 (N): N 115.720 115.720 118.060 -2.340 RESID 126 (N): HA 4.493 4.493 4.658 -0.165 RESID 126 (N): C 177.174 177.174 177.173 0.001 RESID 126 (N): CA 56.371 56.371 55.395 0.976 RESID 126 (N): CB 38.523 38.523 38.796 -0.273 RESID 126 (N): H 7.963 7.963 8.264 -0.301 RESID 127 (Y): N 121.605 121.605 122.549 -0.944 RESID 127 (Y): HA 4.289 4.289 4.294 -0.005 RESID 127 (Y): C 177.895 177.895 177.807 0.088 RESID 127 (Y): CA 61.576 61.576 61.788 -0.211 RESID 127 (Y): CB 39.051 39.051 38.627 0.424 RESID 127 (Y): H 7.746 7.746 8.584 -0.838 RESID 128 (L): N 119.365 119.365 118.380 0.985 RESID 128 (L): HA 3.798 3.798 3.446 0.352 RESID 128 (L): C 179.418 179.418 178.384 1.034 RESID 128 (L): CA 57.736 57.736 57.969 -0.233 RESID 128 (L): CB 40.893 40.893 41.596 -0.703 RESID 128 (L): H 8.600 8.600 8.514 0.086 RESID 129 (H): N 115.982 115.982 116.743 -0.761 RESID 129 (H): HA 4.514 4.514 4.237 0.277 RESID 129 (H): C 178.014 178.014 177.532 0.482 RESID 129 (H): CA 58.078 58.078 58.980 -0.902 RESID 129 (H): CB 29.346 29.346 29.853 -0.507 RESID 129 (H): H 8.041 8.041 7.625 0.416 RESID 130 (K): N 119.804 119.804 119.007 0.797 RESID 130 (K): HA 4.082 4.082 3.979 0.103 RESID 130 (K): C 177.320 177.320 178.447 -1.127 RESID 130 (K): CA 58.361 58.361 58.521 -0.160 RESID 130 (K): CB 32.570 32.570 32.443 0.127 RESID 130 (K): H 8.136 8.136 7.948 0.188 RESID 131 (N): N 115.918 115.918 115.063 0.855 RESID 131 (N): HA 4.656 4.656 4.557 0.099 RESID 131 (N): C 175.335 175.335 176.113 -0.778 RESID 131 (N): CA 53.590 53.590 53.452 0.138 RESID 131 (N): CB 39.280 39.280 39.136 0.144 RESID 131 (N): H 7.663 7.663 7.868 -0.205 RESID 132 (G): N 108.472 108.472 107.634 0.838 RESID 132 (G): C 174.647 174.647 173.647 1.000 RESID 132 (G): CA 46.329 46.329 44.987 1.342 RESID 132 (G): H 7.854 7.854 7.399 0.455 RESID 133 (E): N 120.028 120.028 121.957 -1.929 RESID 133 (E): HA 4.360 4.360 4.378 -0.018 RESID 133 (E): C 177.324 177.324 175.782 1.542 RESID 133 (E): CA 56.712 56.712 55.735 0.977 RESID 133 (E): CB 29.889 29.889 30.169 -0.280 RESID 133 (E): H 8.142 8.142 7.635 0.507 RESID 134 (T): N 114.986 114.986 117.549 -2.563 RESID 134 (T): HA 4.362 4.362 4.550 -0.188 RESID 134 (T): C 174.926 174.926 175.068 -0.142 RESID 134 (T): CA 62.028 62.028 61.511 0.517 RESID 134 (T): CB 69.927 69.927 69.460 0.467 RESID 134 (T): H 8.363 8.363 8.109 0.254 RESID 135 (S): N 118.353 118.353 117.012 1.341 RESID 135 (S): HA 4.530 4.530 4.444 0.086 RESID 135 (S): C 174.284 174.284 174.338 -0.054 RESID 135 (S): CA 59.506 59.506 59.090 0.416 RESID 135 (S): CB 63.812 63.812 62.882 0.930 RESID 135 (S): H 8.580 8.580 8.159 0.421 RESID 136 (L): N 122.995 122.995 121.654 1.341 RESID 136 (L): HA 4.456 4.456 4.563 -0.107 RESID 136 (L): C 175.105 175.105 174.740 0.365 RESID 136 (L): CA 54.521 54.521 55.157 -0.636 RESID 136 (L): CB 44.476 44.476 45.509 -1.033 RESID 136 (L): H 8.048 8.048 7.451 0.597 RESID 137 (K): N 121.086 121.086 124.389 -3.303 RESID 137 (K): CA 53.066 53.066 53.457 -0.391 RESID 137 (K): CB 33.201 33.201 32.073 1.128 RESID 137 (K): H 8.786 8.786 8.386 0.400 RESID 138 (P): HA 3.956 3.956 4.480 -0.524 RESID 138 (P): C 177.652 177.652 177.233 0.419 RESID 138 (P): CA 66.037 66.037 64.963 1.074 RESID 138 (P): CB 31.469 31.469 32.061 -0.592 RESID 139 (E): N 113.380 113.380 116.321 -2.941 RESID 139 (E): HA 4.145 4.145 3.864 0.281 RESID 139 (E): C 176.688 176.688 176.503 0.185 RESID 139 (E): CA 58.771 58.771 56.652 2.119 RESID 139 (E): CB 28.534 28.534 28.797 -0.263 RESID 139 (E): H 8.889 8.889 8.219 0.670 RESID 140 (D): N 119.519 119.519 117.719 1.800 RESID 140 (D): HA 4.304 4.304 4.379 -0.075 RESID 140 (D): C 174.537 174.537 176.114 -1.577 RESID 140 (D): CA 55.908 55.908 54.879 1.029 RESID 140 (D): CB 40.873 40.873 40.930 -0.057 RESID 140 (D): H 8.027 8.027 7.680 0.347 RESID 141 (F): N 118.825 118.825 118.143 0.682 RESID 141 (F): HA 3.867 3.867 4.328 -0.461 RESID 141 (F): C 173.522 173.522 174.207 -0.685 RESID 141 (F): CA 57.268 57.268 56.244 1.024 RESID 141 (F): CB 39.479 39.479 39.518 -0.039 RESID 141 (F): H 7.539 7.539 6.874 0.665 RESID 142 (D): N 122.733 122.733 124.354 -1.621 RESID 142 (D): HA 4.882 4.882 4.592 0.290 RESID 142 (D): C 176.424 176.424 175.781 0.643 RESID 142 (D): CA 53.623 53.623 52.613 1.010 RESID 142 (D): CB 41.683 41.683 42.483 -0.800 RESID 142 (D): H 8.546 8.546 8.443 0.103 RESID 143 (F): N 127.545 127.545 122.451 5.094 RESID 143 (F): HA 4.508 4.508 4.620 -0.112 RESID 143 (F): C 174.878 174.878 175.408 -0.530 RESID 143 (F): CA 59.002 59.002 59.313 -0.311 RESID 143 (F): CB 39.504 39.504 39.003 0.501 RESID 143 (F): H 9.406 9.406 8.432 0.974 RESID 144 (T): N 114.719 114.719 114.254 0.465 RESID 144 (T): HA 4.581 4.581 3.641 0.940 RESID 144 (T): CA 62.519 62.519 62.258 0.261 RESID 144 (T): CB 70.241 70.241 69.073 1.167 RESID 144 (T): H 8.360 8.360 6.477 1.883 RESID 145 (V): HA 3.992 3.992 4.137 -0.145 RESID 145 (V): C 176.097 176.097 174.331 1.766 RESID 145 (V): CA 62.742 62.742 62.347 0.395 RESID 145 (V): CB 32.515 32.515 30.927 1.588 RESID 145 (V): H 8.856 8.856 8.405 0.451 RESID 146 (L): N 124.454 124.454 122.193 2.261 RESID 146 (L): HA 4.366 4.366 4.581 -0.215 RESID 146 (L): C 176.924 176.924 174.912 2.012 RESID 146 (L): CA 54.963 54.963 54.236 0.727 RESID 146 (L): CB 42.438 42.438 44.133 -1.695 RESID 146 (L): H 8.082 8.082 7.480 0.602 RESID 147 (S): N 117.581 117.581 114.795 2.786 RESID 147 (S): HA 4.589 4.589 4.429 0.160 RESID 147 (S): C 173.419 173.419 174.284 -0.865 RESID 147 (S): CA 58.281 58.281 58.200 0.081 RESID 147 (S): CB 63.886 63.886 63.556 0.330 RESID 147 (S): H 8.216 8.216 8.110 0.106 N HA C CA CB H RESID 80 (T): -4.342 0.097 0.287 -0.941 0.085 -0.284 RESID 81 (E): 3.048 -0.116 1.513 -0.237 -0.550 0.498 RESID 82 (C): -4.180 -0.212 0.581 -0.614 -0.304 -0.509 RESID 83 (R): 2.086 0.210 0.683 -0.481 0.348 0.229 RESID 84 (K): 1.399 ----- 1.027 -0.900 0.686 -0.045 RESID 85 (S): 6.491 0.419 1.014 -1.622 1.205 -0.127 RESID 86 (V): 4.131 -0.170 ----- 1.522 0.638 0.627 RESID 87 (P): ----- -0.330 -1.342 1.020 -0.230 ----- RESID 88 (C): -0.683 -0.106 -0.318 -0.227 -0.582 -0.270 RESID 89 (G): 3.358 ----- 0.929 0.414 ----- 0.380 RESID 90 (W): 1.208 -0.058 -0.802 1.105 -1.784 0.922 RESID 91 (E): -1.719 0.037 -1.025 -0.247 0.629 0.366 RESID 92 (R): 3.262 -0.353 -0.929 -0.748 1.611 0.315 RESID 93 (V): 2.642 -0.261 -0.678 0.403 -0.806 0.876 RESID 94 (V): 4.545 -0.392 0.717 1.121 -1.221 0.065 RESID 95 (K): 3.009 0.087 -0.405 -0.009 0.416 0.211 RESID 96 (Q): 4.855 0.082 -0.112 -1.022 0.339 0.350 RESID 97 (R): 1.184 0.066 2.399 1.986 -0.598 0.525 RESID 98 (L): 3.359 0.370 -0.262 0.242 2.065 0.764 RESID 99 (F): 4.020 0.197 -1.847 -0.336 0.920 0.404 RESID 100 (G): -5.779 ----- 2.603 -0.609 ----- -0.466 RESID 101 (K): 2.285 -0.276 2.291 2.411 -0.223 0.788 RESID 102 (T): -1.958 -0.059 -1.340 0.369 -0.292 1.351 RESID 103 (A): -0.866 -0.682 -0.793 0.391 -1.075 -0.599 RESID 104 (G): 4.247 ----- 1.122 -0.978 ----- -0.277 RESID 105 (R): -0.891 -0.081 -0.955 1.964 -1.268 0.367 RESID 106 (F): -6.337 0.698 -0.183 -0.492 2.068 0.010 RESID 107 (D): -6.412 -0.016 -1.202 -0.377 1.586 0.361 RESID 108 (V): 2.438 -0.381 0.769 0.471 -1.936 -0.005 RESID 109 (Y): 2.321 0.376 0.090 -0.927 2.079 0.637 RESID 110 (F): 0.733 0.206 0.661 1.935 2.857 1.676 RESID 111 (I): 0.418 0.506 0.851 -0.302 -0.942 1.285 RESID 112 (S): 4.881 -0.815 ----- 1.403 -1.157 0.841 RESID 113 (P): ----- 0.055 -0.577 0.132 -0.226 ----- RESID 114 (Q): -5.175 0.135 -0.854 0.299 0.201 -0.874 RESID 115 (G): 2.454 ----- 0.161 -0.086 ----- 0.399 RESID 116 (L): -0.379 0.034 -0.694 0.488 0.212 -0.459 RESID 117 (K): 0.940 0.853 0.627 -0.290 0.640 0.284 RESID 118 (F): 0.229 0.259 2.255 0.829 0.773 1.504 RESID 119 (R): -1.310 0.991 -0.704 -0.534 0.380 1.108 RESID 120 (S): -4.807 -0.541 -2.505 -0.098 1.857 -0.136 RESID 121 (K): -1.623 -0.784 0.780 0.353 -1.108 -0.325 RESID 122 (S): -1.022 -0.080 1.084 0.375 -0.459 0.836 RESID 123 (S): 0.237 0.093 1.374 0.387 -0.258 0.148 RESID 124 (L): 4.437 -0.049 -0.039 0.379 0.678 -0.069 RESID 125 (A): 1.208 -0.287 0.411 0.412 -0.341 0.428 RESID 126 (N): -2.340 -0.165 0.001 0.976 -0.273 -0.301 RESID 127 (Y): -0.944 -0.005 0.088 -0.211 0.424 -0.838 RESID 128 (L): 0.985 0.352 1.034 -0.233 -0.703 0.086 RESID 129 (H): -0.761 0.277 0.482 -0.902 -0.507 0.416 RESID 130 (K): 0.797 0.103 -1.127 -0.160 0.127 0.188 RESID 131 (N): 0.855 0.099 -0.778 0.138 0.144 -0.205 RESID 132 (G): 0.838 ----- 1.000 1.342 ----- 0.455 RESID 133 (E): -1.929 -0.018 1.542 0.977 -0.280 0.507 RESID 134 (T): -2.563 -0.188 -0.142 0.517 0.467 0.254 RESID 135 (S): 1.341 0.086 -0.054 0.416 0.930 0.421 RESID 136 (L): 1.341 -0.107 0.365 -0.636 -1.033 0.597 RESID 137 (K): -3.303 ----- ----- -0.391 1.128 0.400 RESID 138 (P): ----- -0.524 0.419 1.074 -0.592 ----- RESID 139 (E): -2.941 0.281 0.185 2.119 -0.263 0.670 RESID 140 (D): 1.800 -0.075 -1.577 1.029 -0.057 0.347 RESID 141 (F): 0.682 -0.461 -0.685 1.024 -0.039 0.665 RESID 142 (D): -1.621 0.290 0.643 1.010 -0.800 0.103 RESID 143 (F): 5.094 -0.112 -0.530 -0.311 0.501 0.974 RESID 144 (T): 0.465 0.940 ----- 0.261 1.167 1.883 RESID 145 (V): ----- -0.145 1.766 0.395 1.588 0.451 RESID 146 (L): 2.261 -0.215 2.012 0.727 -1.695 0.602 RESID 147 (S): 2.786 0.160 -0.865 0.081 0.330 0.106 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 64 Average Difference: -0.481 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 70 Average Difference: -0.055 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 65 Average Difference: -0.165 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 69 Average Difference: -0.267 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 64 Average Difference: -0.119 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 65 Average Difference: -0.337 +/- 0.559 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.271 -0.311 RESID 79 (S): CA 58.539 58.539 58.297 0.242 RESID 79 (S): CB 64.005 64.005 64.212 -0.207 RESID 80 (T): N 115.664 115.664 116.000 -0.336 RESID 80 (T): HA 4.389 4.389 4.461 -0.072 RESID 80 (T): C 174.574 174.574 173.543 1.031 RESID 80 (T): CA 62.123 62.123 62.222 -0.099 RESID 80 (T): CB 69.660 69.660 69.419 0.241 RESID 80 (T): H 8.340 8.340 8.036 0.304 RESID 81 (E): N 123.120 123.120 121.139 1.981 RESID 81 (E): HA 4.315 4.315 4.253 0.062 RESID 81 (E): C 176.123 176.123 175.715 0.408 RESID 81 (E): CA 56.672 56.672 57.283 -0.611 RESID 81 (E): CB 30.260 30.260 30.539 -0.279 RESID 81 (E): H 8.434 8.434 8.049 0.385 RESID 82 (C): N 120.924 120.924 124.065 -3.141 RESID 82 (C): HA 4.485 4.485 4.511 -0.026 RESID 82 (C): C 174.341 174.341 172.969 1.372 RESID 82 (C): CA 58.456 58.456 57.833 0.623 RESID 82 (C): CB 27.989 27.989 28.872 -0.883 RESID 82 (C): H 8.392 8.392 8.725 -0.333 RESID 83 (R): N 124.156 124.156 122.306 1.850 RESID 83 (R): HA 4.367 4.367 4.260 0.107 RESID 83 (R): C 176.140 176.140 176.684 -0.544 RESID 83 (R): CA 56.268 56.268 56.824 -0.556 RESID 83 (R): CB 30.862 30.862 30.294 0.567 RESID 83 (R): H 8.478 8.478 7.884 0.594 RESID 84 (K): N 122.766 122.766 120.879 1.887 RESID 84 (K): C 176.555 176.555 175.758 0.797 RESID 84 (K): CA 55.975 55.975 58.023 -2.049 RESID 84 (K): CB 33.334 33.334 31.872 1.462 RESID 84 (K): H 8.413 8.413 8.798 -0.385 RESID 85 (S): N 118.305 118.305 110.963 7.342 RESID 85 (S): HA 4.408 4.408 4.662 -0.254 RESID 85 (S): C 173.669 173.669 174.404 -0.735 RESID 85 (S): CA 58.288 58.288 59.398 -1.110 RESID 85 (S): CB 63.932 63.932 66.391 -2.459 RESID 85 (S): H 8.440 8.440 7.807 0.633 RESID 86 (V): N 123.628 123.628 124.866 -1.238 RESID 86 (V): HA 4.285 4.285 4.433 -0.148 RESID 86 (V): CA 60.169 60.169 60.130 0.039 RESID 86 (V): CB 33.380 33.380 32.220 1.160 RESID 86 (V): H 8.279 8.279 7.831 0.448 RESID 87 (P): HA 4.201 4.201 4.438 -0.237 RESID 87 (P): C 175.673 175.673 176.694 -1.021 RESID 87 (P): CA 63.622 63.622 62.959 0.663 RESID 87 (P): CB 32.040 32.040 32.361 -0.321 RESID 88 (C): N 120.983 120.983 122.594 -1.611 RESID 88 (C): HA 4.244 4.244 4.241 0.003 RESID 88 (C): C 176.345 176.345 175.932 0.413 RESID 88 (C): CA 61.162 61.162 60.530 0.632 RESID 88 (C): CB 26.920 26.920 28.452 -1.532 RESID 88 (C): H 8.393 8.393 8.365 0.028 RESID 89 (G): N 115.997 115.997 116.667 -0.670 RESID 89 (G): C 174.168 174.168 173.194 0.974 RESID 89 (G): CA 45.450 45.450 45.073 0.377 RESID 89 (G): H 9.011 9.011 8.770 0.241 RESID 90 (W): N 121.603 121.603 120.170 1.433 RESID 90 (W): HA 4.972 4.972 5.370 -0.398 RESID 90 (W): C 175.327 175.327 175.932 -0.605 RESID 90 (W): CA 57.469 57.469 56.249 1.220 RESID 90 (W): CB 29.505 29.505 31.984 -2.479 RESID 90 (W): H 8.406 8.406 7.398 1.008 RESID 91 (E): N 119.691 119.691 119.260 0.431 RESID 91 (E): HA 4.851 4.851 4.882 -0.031 RESID 91 (E): C 174.309 174.309 175.528 -1.219 RESID 91 (E): CA 55.065 55.065 55.152 -0.087 RESID 91 (E): CB 33.413 33.413 34.462 -1.049 RESID 91 (E): H 8.963 8.963 8.588 0.375 RESID 92 (R): N 126.749 126.749 121.849 4.900 RESID 92 (R): HA 4.435 4.435 5.123 -0.688 RESID 92 (R): C 174.635 174.635 175.192 -0.557 RESID 92 (R): CA 54.831 54.831 55.137 -0.306 RESID 92 (R): CB 33.153 33.153 32.805 0.348 RESID 92 (R): H 8.944 8.944 8.545 0.399 RESID 93 (V): N 130.450 130.450 123.366 7.084 RESID 93 (V): HA 4.129 4.129 4.332 -0.203 RESID 93 (V): C 173.391 173.391 173.869 -0.478 RESID 93 (V): CA 61.554 61.554 60.669 0.885 RESID 93 (V): CB 34.326 34.326 35.447 -1.121 RESID 93 (V): H 9.096 9.096 8.514 0.582 RESID 94 (V): N 125.534 125.534 120.401 5.133 RESID 94 (V): HA 4.655 4.655 4.985 -0.330 RESID 94 (V): C 175.830 175.830 174.532 1.298 RESID 94 (V): CA 61.295 61.295 59.787 1.508 RESID 94 (V): CB 33.064 33.064 33.611 -0.547 RESID 94 (V): H 8.341 8.341 8.241 0.100 RESID 95 (K): N 128.357 128.357 127.495 0.862 RESID 95 (K): HA 4.884 4.884 4.749 0.135 RESID 95 (K): C 175.169 175.169 174.834 0.335 RESID 95 (K): CA 54.736 54.736 55.125 -0.389 RESID 95 (K): CB 36.190 36.190 35.780 0.410 RESID 95 (K): H 9.158 9.158 9.044 0.114 RESID 96 (Q): N 128.341 128.341 125.396 2.945 RESID 96 (Q): HA 4.470 4.470 4.465 0.005 RESID 96 (Q): C 175.665 175.665 175.690 -0.025 RESID 96 (Q): CA 54.807 54.807 54.821 -0.014 RESID 96 (Q): CB 30.119 30.119 30.443 -0.324 RESID 96 (Q): H 8.943 8.943 8.555 0.388 RESID 97 (R): N 127.147 127.147 126.733 0.414 RESID 97 (R): HA 4.439 4.439 4.388 0.051 RESID 97 (R): C 178.214 178.214 176.433 1.781 RESID 97 (R): CA 57.719 57.719 55.347 2.372 RESID 97 (R): CB 30.325 30.325 30.514 -0.189 RESID 97 (R): H 9.117 9.117 8.610 0.507 RESID 98 (L): N 125.934 125.934 121.062 4.872 RESID 98 (L): HA 4.342 4.342 3.577 0.765 RESID 98 (L): C 176.647 176.647 176.808 -0.161 RESID 98 (L): CA 55.683 55.683 56.655 -0.972 RESID 98 (L): CB 44.063 44.063 41.773 2.290 RESID 98 (L): H 9.054 9.054 8.269 0.785 RESID 99 (F): N 119.325 119.325 115.135 4.190 RESID 99 (F): HA 4.951 4.951 4.670 0.281 RESID 99 (F): C 173.854 173.854 175.394 -1.540 RESID 99 (F): CA 56.704 56.704 57.642 -0.938 RESID 99 (F): CB 42.755 42.755 40.983 1.772 RESID 99 (F): H 8.245 8.245 7.881 0.364 RESID 100 (G): N 104.714 104.714 109.335 -4.621 RESID 100 (G): C 176.173 176.173 174.134 2.039 RESID 100 (G): CA 44.124 44.124 45.471 -1.347 RESID 100 (G): H 8.111 8.111 7.809 0.302 RESID 101 (K): N 122.597 122.597 120.855 1.742 RESID 101 (K): HA 4.112 4.112 4.321 -0.209 RESID 101 (K): C 179.615 179.615 176.458 3.157 RESID 101 (K): CA 59.670 59.670 57.218 2.452 RESID 101 (K): CB 32.774 32.774 33.023 -0.249 RESID 101 (K): H 9.134 9.134 8.367 0.767 RESID 102 (T): N 108.650 108.650 109.467 -0.817 RESID 102 (T): HA 4.339 4.339 4.406 -0.067 RESID 102 (T): C 172.966 172.966 173.391 -0.425 RESID 102 (T): CA 61.304 61.304 61.003 0.301 RESID 102 (T): CB 68.948 68.948 69.543 -0.595 RESID 102 (T): H 8.982 8.982 7.474 1.508 RESID 103 (A): N 123.171 123.171 124.163 -0.992 RESID 103 (A): HA 3.367 3.367 4.127 -0.760 RESID 103 (A): C 178.082 178.082 178.786 -0.704 RESID 103 (A): CA 54.115 54.115 53.809 0.306 RESID 103 (A): CB 17.941 17.941 18.437 -0.496 RESID 103 (A): H 6.932 6.932 7.741 -0.809 RESID 104 (G): N 111.443 111.443 109.965 1.478 RESID 104 (G): C 175.274 175.274 174.513 0.761 RESID 104 (G): CA 44.484 44.484 44.680 -0.196 RESID 104 (G): H 8.545 8.545 8.604 -0.059 RESID 105 (R): N 119.647 119.647 121.744 -2.097 RESID 105 (R): HA 4.417 4.417 4.261 0.156 RESID 105 (R): C 174.184 174.184 174.939 -0.755 RESID 105 (R): CA 56.744 56.744 56.825 -0.082 RESID 105 (R): CB 30.741 30.741 31.176 -0.435 RESID 105 (R): H 7.646 7.646 7.897 -0.251 RESID 106 (F): N 117.619 117.619 120.798 -3.179 RESID 106 (F): HA 5.423 5.423 4.645 0.778 RESID 106 (F): C 175.443 175.443 175.293 0.150 RESID 106 (F): CA 57.188 57.188 57.612 -0.424 RESID 106 (F): CB 42.528 42.528 41.069 1.459 RESID 106 (F): H 8.745 8.745 8.337 0.408 RESID 107 (D): N 119.340 119.340 124.910 -5.570 RESID 107 (D): HA 5.178 5.178 5.254 -0.076 RESID 107 (D): C 173.615 173.615 174.492 -0.877 RESID 107 (D): CA 53.703 53.703 53.603 0.100 RESID 107 (D): CB 45.290 45.290 43.581 1.709 RESID 107 (D): H 8.858 8.858 8.439 0.419 RESID 108 (V): N 121.639 121.639 117.690 3.949 RESID 108 (V): HA 4.913 4.913 5.295 -0.382 RESID 108 (V): C 174.762 174.762 173.987 0.775 RESID 108 (V): CA 60.832 60.832 59.944 0.888 RESID 108 (V): CB 33.939 33.939 35.599 -1.660 RESID 108 (V): H 8.550 8.550 8.472 0.078 RESID 109 (Y): N 121.685 121.685 117.961 3.724 RESID 109 (Y): HA 5.419 5.419 4.853 0.566 RESID 109 (Y): C 173.430 173.430 173.112 0.318 RESID 109 (Y): CA 55.460 55.460 56.187 -0.727 RESID 109 (Y): CB 42.041 42.041 40.009 2.032 RESID 109 (Y): H 8.894 8.894 8.315 0.579 RESID 110 (F): N 117.355 117.355 116.238 1.117 RESID 110 (F): HA 5.845 5.845 5.727 0.118 RESID 110 (F): C 175.425 175.425 174.883 0.542 RESID 110 (F): CA 56.697 56.697 54.762 1.935 RESID 110 (F): CB 44.118 44.118 41.615 2.503 RESID 110 (F): H 8.898 8.898 7.231 1.667 RESID 111 (I): N 121.807 121.807 120.710 1.097 RESID 111 (I): HA 5.230 5.230 5.058 0.172 RESID 111 (I): C 176.355 176.355 175.843 0.512 RESID 111 (I): CA 59.979 59.979 60.033 -0.054 RESID 111 (I): CB 39.901 39.901 40.648 -0.747 RESID 111 (I): H 9.660 9.660 8.711 0.949 RESID 112 (S): N 126.063 126.063 121.433 4.630 RESID 112 (S): HA 3.051 3.051 4.383 -1.332 RESID 112 (S): CA 56.697 56.697 56.278 0.419 RESID 112 (S): CB 63.153 63.153 63.679 -0.526 RESID 112 (S): H 9.416 9.416 8.446 0.970 RESID 113 (P): HA 4.259 4.259 4.153 0.106 RESID 113 (P): C 177.214 177.214 177.546 -0.332 RESID 113 (P): CA 64.914 64.914 65.016 -0.102 RESID 113 (P): CB 31.428 31.428 31.841 -0.413 RESID 114 (Q): N 112.298 112.298 116.255 -3.957 RESID 114 (Q): HA 4.383 4.383 4.168 0.215 RESID 114 (Q): C 175.990 175.990 176.882 -0.892 RESID 114 (Q): CA 55.814 55.814 56.082 -0.268 RESID 114 (Q): CB 28.649 28.649 28.473 0.176 RESID 114 (Q): H 7.175 7.175 8.100 -0.925 RESID 115 (G): N 108.911 108.911 105.860 3.051 RESID 115 (G): C 174.162 174.162 173.451 0.711 RESID 115 (G): CA 45.319 45.319 45.127 0.192 RESID 115 (G): H 8.150 8.150 7.897 0.253 RESID 116 (L): N 121.038 121.038 120.939 0.099 RESID 116 (L): HA 4.182 4.182 4.149 0.033 RESID 116 (L): C 175.187 175.187 175.637 -0.450 RESID 116 (L): CA 54.772 54.772 53.784 0.988 RESID 116 (L): CB 42.543 42.543 43.034 -0.491 RESID 116 (L): H 7.166 7.166 7.591 -0.425 RESID 117 (K): N 121.584 121.584 121.681 -0.097 RESID 117 (K): HA 5.269 5.269 4.557 0.712 RESID 117 (K): C 175.984 175.984 175.280 0.704 RESID 117 (K): CA 55.433 55.433 55.874 -0.441 RESID 117 (K): CB 34.563 34.563 33.263 1.300 RESID 117 (K): H 8.238 8.238 7.891 0.347 RESID 118 (F): N 121.828 121.828 121.471 0.357 RESID 118 (F): HA 4.912 4.912 4.604 0.308 RESID 118 (F): C 176.449 176.449 173.944 2.505 RESID 118 (F): CA 58.006 58.006 57.130 0.876 RESID 118 (F): CB 42.968 42.968 42.508 0.460 RESID 118 (F): H 9.639 9.639 8.802 0.837 RESID 119 (R): N 119.546 119.546 119.935 -0.389 RESID 119 (R): HA 5.111 5.111 4.050 1.061 RESID 119 (R): C 174.704 174.704 174.842 -0.138 RESID 119 (R): CA 55.171 55.171 55.485 -0.314 RESID 119 (R): CB 31.820 31.820 31.976 -0.156 RESID 119 (R): H 9.589 9.589 8.491 1.098 RESID 120 (S): N 110.737 110.737 115.756 -5.019 RESID 120 (S): HA 4.341 4.341 4.832 -0.491 RESID 120 (S): C 172.793 172.793 174.686 -1.893 RESID 120 (S): CA 56.032 56.032 57.352 -1.320 RESID 120 (S): CB 66.492 66.492 66.000 0.492 RESID 120 (S): H 7.625 7.625 7.825 -0.200 RESID 121 (K): N 125.451 125.451 125.344 0.107 RESID 121 (K): HA 3.634 3.634 4.206 -0.572 RESID 121 (K): C 178.826 178.826 178.253 0.573 RESID 121 (K): CA 59.635 59.635 59.846 -0.212 RESID 121 (K): CB 31.154 31.154 32.417 -1.263 RESID 121 (K): H 8.816 8.816 9.130 -0.314 RESID 122 (S): N 115.374 115.374 114.662 0.712 RESID 122 (S): HA 4.136 4.136 4.295 -0.159 RESID 122 (S): C 177.427 177.427 176.612 0.815 RESID 122 (S): CA 61.492 61.492 61.003 0.489 RESID 122 (S): CB 62.342 62.342 62.641 -0.299 RESID 122 (S): H 8.834 8.834 8.330 0.504 RESID 123 (S): N 118.263 118.263 117.128 1.135 RESID 123 (S): HA 4.418 4.418 4.288 0.130 RESID 123 (S): C 178.017 178.017 176.632 1.385 RESID 123 (S): CA 61.540 61.540 61.192 0.348 RESID 123 (S): CB 62.967 62.967 62.995 -0.028 RESID 123 (S): H 8.043 8.043 8.114 -0.071 RESID 124 (L): N 126.780 126.780 122.317 4.463 RESID 124 (L): HA 3.648 3.648 3.768 -0.120 RESID 124 (L): C 177.987 177.987 177.954 0.033 RESID 124 (L): CA 58.263 58.263 57.860 0.403 RESID 124 (L): CB 42.301 42.301 41.626 0.675 RESID 124 (L): H 7.686 7.686 7.792 -0.106 RESID 125 (A): N 121.665 121.665 120.604 1.061 RESID 125 (A): HA 3.690 3.690 3.967 -0.277 RESID 125 (A): C 180.032 180.032 179.665 0.367 RESID 125 (A): CA 55.687 55.687 55.217 0.470 RESID 125 (A): CB 17.880 17.880 18.377 -0.497 RESID 125 (A): H 8.912 8.912 8.119 0.793 RESID 126 (N): N 115.720 115.720 117.261 -1.541 RESID 126 (N): HA 4.493 4.493 4.633 -0.140 RESID 126 (N): C 177.174 177.174 177.287 -0.113 RESID 126 (N): CA 56.371 56.371 55.816 0.555 RESID 126 (N): CB 38.523 38.523 38.603 -0.080 RESID 126 (N): H 7.963 7.963 8.013 -0.050 RESID 127 (Y): N 121.605 121.605 123.294 -1.689 RESID 127 (Y): HA 4.289 4.289 4.224 0.065 RESID 127 (Y): C 177.895 177.895 177.274 0.621 RESID 127 (Y): CA 61.576 61.576 61.730 -0.154 RESID 127 (Y): CB 39.051 39.051 38.253 0.798 RESID 127 (Y): H 7.746 7.746 8.627 -0.881 RESID 128 (L): N 119.365 119.365 118.053 1.312 RESID 128 (L): HA 3.798 3.798 3.535 0.263 RESID 128 (L): C 179.418 179.418 179.157 0.261 RESID 128 (L): CA 57.736 57.736 57.683 0.053 RESID 128 (L): CB 40.893 40.893 41.599 -0.706 RESID 128 (L): H 8.600 8.600 8.492 0.108 RESID 129 (H): N 115.982 115.982 117.651 -1.669 RESID 129 (H): HA 4.514 4.514 4.197 0.317 RESID 129 (H): C 178.014 178.014 177.366 0.648 RESID 129 (H): CA 58.078 58.078 59.218 -1.141 RESID 129 (H): CB 29.346 29.346 29.759 -0.413 RESID 129 (H): H 8.041 8.041 7.678 0.363 RESID 130 (K): N 119.804 119.804 118.922 0.882 RESID 130 (K): HA 4.082 4.082 3.948 0.134 RESID 130 (K): C 177.320 177.320 178.417 -1.097 RESID 130 (K): CA 58.361 58.361 58.749 -0.388 RESID 130 (K): CB 32.570 32.570 32.343 0.227 RESID 130 (K): H 8.136 8.136 8.078 0.058 RESID 131 (N): N 115.918 115.918 114.525 1.393 RESID 131 (N): HA 4.656 4.656 4.569 0.087 RESID 131 (N): C 175.335 175.335 176.266 -0.931 RESID 131 (N): CA 53.590 53.590 53.438 0.152 RESID 131 (N): CB 39.280 39.280 38.714 0.566 RESID 131 (N): H 7.663 7.663 7.725 -0.062 RESID 132 (G): N 108.472 108.472 107.467 1.005 RESID 132 (G): C 174.647 174.647 173.812 0.835 RESID 132 (G): CA 46.329 46.329 45.156 1.173 RESID 132 (G): H 7.854 7.854 7.530 0.324 RESID 133 (E): N 120.028 120.028 121.863 -1.835 RESID 133 (E): HA 4.360 4.360 4.384 -0.024 RESID 133 (E): C 177.324 177.324 175.042 2.282 RESID 133 (E): CA 56.712 56.712 55.564 1.148 RESID 133 (E): CB 29.889 29.889 30.082 -0.193 RESID 133 (E): H 8.142 8.142 7.690 0.452 RESID 134 (T): N 114.986 114.986 116.784 -1.798 RESID 134 (T): HA 4.362 4.362 4.571 -0.209 RESID 134 (T): C 174.926 174.926 175.507 -0.581 RESID 134 (T): CA 62.028 62.028 61.934 0.094 RESID 134 (T): CB 69.927 69.927 69.438 0.489 RESID 134 (T): H 8.363 8.363 8.132 0.231 RESID 135 (S): N 118.353 118.353 118.998 -0.645 RESID 135 (S): HA 4.530 4.530 4.247 0.283 RESID 135 (S): C 174.284 174.284 174.702 -0.418 RESID 135 (S): CA 59.506 59.506 61.135 -1.629 RESID 135 (S): CB 63.812 63.812 63.146 0.666 RESID 135 (S): H 8.580 8.580 8.380 0.200 RESID 136 (L): N 122.995 122.995 121.375 1.620 RESID 136 (L): HA 4.456 4.456 4.351 0.105 RESID 136 (L): C 175.105 175.105 176.184 -1.079 RESID 136 (L): CA 54.521 54.521 55.056 -0.535 RESID 136 (L): CB 44.476 44.476 42.436 2.040 RESID 136 (L): H 8.048 8.048 7.821 0.227 RESID 137 (K): N 121.086 121.086 122.107 -1.021 RESID 137 (K): CA 53.066 53.066 53.652 -0.586 RESID 137 (K): CB 33.201 33.201 32.804 0.397 RESID 137 (K): H 8.786 8.786 9.026 -0.240 RESID 138 (P): HA 3.956 3.956 4.387 -0.431 RESID 138 (P): C 177.652 177.652 177.958 -0.306 RESID 138 (P): CA 66.037 66.037 65.641 0.396 RESID 138 (P): CB 31.469 31.469 31.735 -0.266 RESID 139 (E): N 113.380 113.380 115.223 -1.843 RESID 139 (E): HA 4.145 4.145 3.801 0.344 RESID 139 (E): C 176.688 176.688 176.869 -0.181 RESID 139 (E): CA 58.771 58.771 57.578 1.192 RESID 139 (E): CB 28.534 28.534 28.155 0.379 RESID 139 (E): H 8.889 8.889 8.480 0.409 RESID 140 (D): N 119.519 119.519 118.412 1.107 RESID 140 (D): HA 4.304 4.304 4.241 0.063 RESID 140 (D): C 174.537 174.537 175.896 -1.359 RESID 140 (D): CA 55.908 55.908 55.560 0.348 RESID 140 (D): CB 40.873 40.873 40.847 0.026 RESID 140 (D): H 8.027 8.027 8.187 -0.160 RESID 141 (F): N 118.825 118.825 117.219 1.606 RESID 141 (F): HA 3.867 3.867 4.348 -0.480 RESID 141 (F): C 173.522 173.522 174.221 -0.699 RESID 141 (F): CA 57.268 57.268 56.125 1.143 RESID 141 (F): CB 39.479 39.479 39.956 -0.477 RESID 141 (F): H 7.539 7.539 6.824 0.715 RESID 142 (D): N 122.733 122.733 123.374 -0.641 RESID 142 (D): HA 4.882 4.882 4.589 0.293 RESID 142 (D): C 176.424 176.424 175.845 0.579 RESID 142 (D): CA 53.623 53.623 52.145 1.478 RESID 142 (D): CB 41.683 41.683 42.110 -0.427 RESID 142 (D): H 8.546 8.546 8.351 0.195 RESID 143 (F): N 127.545 127.545 123.137 4.408 RESID 143 (F): HA 4.508 4.508 4.657 -0.149 RESID 143 (F): C 174.878 174.878 175.411 -0.533 RESID 143 (F): CA 59.002 59.002 58.793 0.209 RESID 143 (F): CB 39.504 39.504 39.124 0.380 RESID 143 (F): H 9.406 9.406 8.631 0.775 RESID 144 (T): N 114.719 114.719 116.901 -2.182 RESID 144 (T): HA 4.581 4.581 3.880 0.701 RESID 144 (T): CA 62.519 62.519 62.422 0.097 RESID 144 (T): CB 70.241 70.241 69.488 0.753 RESID 144 (T): H 8.360 8.360 6.704 1.656 RESID 145 (V): HA 3.992 3.992 4.026 -0.034 RESID 145 (V): C 176.097 176.097 175.628 0.469 RESID 145 (V): CA 62.742 62.742 62.947 -0.205 RESID 145 (V): CB 32.515 32.515 32.251 0.264 RESID 145 (V): H 8.856 8.856 8.243 0.613 RESID 146 (L): N 124.454 124.454 124.979 -0.525 RESID 146 (L): HA 4.366 4.366 4.469 -0.103 RESID 146 (L): C 176.924 176.924 177.333 -0.409 RESID 146 (L): CA 54.963 54.963 55.419 -0.456 RESID 146 (L): CB 42.438 42.438 42.626 -0.188 RESID 146 (L): H 8.082 8.082 8.362 -0.280 RESID 147 (S): N 117.581 117.581 113.342 4.239 RESID 147 (S): HA 4.589 4.589 4.459 0.130 RESID 147 (S): C 173.419 173.419 173.427 -0.008 RESID 147 (S): CA 58.281 58.281 58.254 0.027 RESID 147 (S): CB 63.886 63.886 63.585 0.301 RESID 147 (S): H 8.216 8.216 7.721 0.495 N HA C CA CB H RESID 80 (T): -0.336 -0.072 1.031 -0.099 0.241 0.304 RESID 81 (E): 1.981 0.062 0.408 -0.611 -0.279 0.385 RESID 82 (C): -3.141 -0.026 1.372 0.623 -0.883 -0.333 RESID 83 (R): 1.850 0.107 -0.544 -0.556 0.567 0.594 RESID 84 (K): 1.887 ----- 0.797 -2.049 1.462 -0.385 RESID 85 (S): 7.342 -0.254 -0.735 -1.110 -2.459 0.633 RESID 86 (V): -1.238 -0.148 ----- 0.039 1.160 0.448 RESID 87 (P): ----- -0.237 -1.021 0.663 -0.321 ----- RESID 88 (C): -1.611 0.003 0.413 0.632 -1.532 0.028 RESID 89 (G): -0.670 ----- 0.974 0.377 ----- 0.241 RESID 90 (W): 1.433 -0.398 -0.605 1.220 -2.479 1.008 RESID 91 (E): 0.431 -0.031 -1.219 -0.087 -1.049 0.375 RESID 92 (R): 4.900 -0.688 -0.557 -0.306 0.348 0.399 RESID 93 (V): 7.084 -0.203 -0.478 0.885 -1.121 0.582 RESID 94 (V): 5.133 -0.330 1.298 1.508 -0.547 0.100 RESID 95 (K): 0.862 0.135 0.335 -0.389 0.410 0.114 RESID 96 (Q): 2.945 0.005 -0.025 -0.014 -0.324 0.388 RESID 97 (R): 0.414 0.051 1.781 2.372 -0.189 0.507 RESID 98 (L): 4.872 0.765 -0.161 -0.972 2.290 0.785 RESID 99 (F): 4.190 0.281 -1.540 -0.938 1.772 0.364 RESID 100 (G): -4.621 ----- 2.039 -1.347 ----- 0.302 RESID 101 (K): 1.742 -0.209 3.157 2.452 -0.249 0.767 RESID 102 (T): -0.817 -0.067 -0.425 0.301 -0.595 1.508 RESID 103 (A): -0.992 -0.760 -0.704 0.306 -0.496 -0.809 RESID 104 (G): 1.478 ----- 0.761 -0.196 ----- -0.059 RESID 105 (R): -2.097 0.156 -0.755 -0.082 -0.435 -0.251 RESID 106 (F): -3.179 0.778 0.150 -0.424 1.459 0.408 RESID 107 (D): -5.570 -0.076 -0.877 0.100 1.709 0.419 RESID 108 (V): 3.949 -0.382 0.775 0.888 -1.660 0.078 RESID 109 (Y): 3.724 0.566 0.318 -0.727 2.032 0.579 RESID 110 (F): 1.117 0.118 0.542 1.935 2.503 1.667 RESID 111 (I): 1.097 0.172 0.512 -0.054 -0.747 0.949 RESID 112 (S): 4.630 -1.332 ----- 0.419 -0.526 0.970 RESID 113 (P): ----- 0.106 -0.332 -0.102 -0.413 ----- RESID 114 (Q): -3.957 0.215 -0.892 -0.268 0.176 -0.925 RESID 115 (G): 3.051 ----- 0.711 0.192 ----- 0.253 RESID 116 (L): 0.099 0.033 -0.450 0.988 -0.491 -0.425 RESID 117 (K): -0.097 0.712 0.704 -0.441 1.300 0.347 RESID 118 (F): 0.357 0.308 2.505 0.876 0.460 0.837 RESID 119 (R): -0.389 1.061 -0.138 -0.314 -0.156 1.098 RESID 120 (S): -5.019 -0.491 -1.893 -1.320 0.492 -0.200 RESID 121 (K): 0.107 -0.572 0.573 -0.212 -1.263 -0.314 RESID 122 (S): 0.712 -0.159 0.815 0.489 -0.299 0.504 RESID 123 (S): 1.135 0.130 1.385 0.348 -0.028 -0.071 RESID 124 (L): 4.463 -0.120 0.033 0.403 0.675 -0.106 RESID 125 (A): 1.061 -0.277 0.367 0.470 -0.497 0.793 RESID 126 (N): -1.541 -0.140 -0.113 0.555 -0.080 -0.050 RESID 127 (Y): -1.689 0.065 0.621 -0.154 0.798 -0.881 RESID 128 (L): 1.312 0.263 0.261 0.053 -0.706 0.108 RESID 129 (H): -1.669 0.317 0.648 -1.141 -0.413 0.363 RESID 130 (K): 0.882 0.134 -1.097 -0.388 0.227 0.058 RESID 131 (N): 1.393 0.087 -0.931 0.152 0.566 -0.062 RESID 132 (G): 1.005 ----- 0.835 1.173 ----- 0.324 RESID 133 (E): -1.835 -0.024 2.282 1.148 -0.193 0.452 RESID 134 (T): -1.798 -0.209 -0.581 0.094 0.489 0.231 RESID 135 (S): -0.645 0.283 -0.418 -1.629 0.666 0.200 RESID 136 (L): 1.620 0.105 -1.079 -0.535 2.040 0.227 RESID 137 (K): -1.021 ----- ----- -0.586 0.397 -0.240 RESID 138 (P): ----- -0.431 -0.306 0.396 -0.266 ----- RESID 139 (E): -1.843 0.344 -0.181 1.192 0.379 0.409 RESID 140 (D): 1.107 0.063 -1.359 0.348 0.026 -0.160 RESID 141 (F): 1.606 -0.480 -0.699 1.143 -0.477 0.715 RESID 142 (D): -0.641 0.293 0.579 1.478 -0.427 0.195 RESID 143 (F): 4.408 -0.149 -0.533 0.209 0.380 0.775 RESID 144 (T): -2.182 0.701 ----- 0.097 0.753 1.656 RESID 145 (V): ----- -0.034 0.469 -0.205 0.264 0.613 RESID 146 (L): -0.525 -0.103 -0.409 -0.456 -0.188 -0.280 RESID 147 (S): 4.239 0.130 -0.008 0.027 0.301 0.495 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 64 Average Difference: -0.664 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 70 Average Difference: -0.046 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 65 Average Difference: -0.124 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 69 Average Difference: -0.132 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 64 Average Difference: -0.068 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 65 Average Difference: -0.308 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.578 0.382 RESID 79 (S): CA 58.539 58.539 58.584 -0.044 RESID 79 (S): CB 64.005 64.005 64.430 -0.425 RESID 80 (T): N 115.664 115.664 118.565 -2.901 RESID 80 (T): HA 4.389 4.389 4.350 0.039 RESID 80 (T): C 174.574 174.574 174.639 -0.065 RESID 80 (T): CA 62.123 62.123 62.385 -0.262 RESID 80 (T): CB 69.660 69.660 69.308 0.352 RESID 80 (T): H 8.340 8.340 8.488 -0.148 RESID 81 (E): N 123.120 123.120 121.633 1.487 RESID 81 (E): HA 4.315 4.315 4.337 -0.022 RESID 81 (E): C 176.123 176.123 175.738 0.385 RESID 81 (E): CA 56.672 56.672 57.078 -0.405 RESID 81 (E): CB 30.260 30.260 30.315 -0.055 RESID 81 (E): H 8.434 8.434 7.797 0.637 RESID 82 (C): N 120.924 120.924 122.849 -1.925 RESID 82 (C): HA 4.485 4.485 4.668 -0.183 RESID 82 (C): C 174.341 174.341 174.191 0.150 RESID 82 (C): CA 58.456 58.456 58.704 -0.248 RESID 82 (C): CB 27.989 27.989 27.362 0.627 RESID 82 (C): H 8.392 8.392 8.511 -0.119 RESID 83 (R): N 124.156 124.156 122.638 1.518 RESID 83 (R): HA 4.367 4.367 4.477 -0.110 RESID 83 (R): C 176.140 176.140 175.661 0.479 RESID 83 (R): CA 56.268 56.268 55.451 0.817 RESID 83 (R): CB 30.862 30.862 29.388 1.474 RESID 83 (R): H 8.478 8.478 8.117 0.361 RESID 84 (K): N 122.766 122.766 122.695 0.071 RESID 84 (K): C 176.555 176.555 175.342 1.213 RESID 84 (K): CA 55.975 55.975 56.129 -0.154 RESID 84 (K): CB 33.334 33.334 31.084 2.250 RESID 84 (K): H 8.413 8.413 8.246 0.167 RESID 85 (S): N 118.305 118.305 116.443 1.862 RESID 85 (S): HA 4.408 4.408 4.484 -0.076 RESID 85 (S): C 173.669 173.669 174.125 -0.456 RESID 85 (S): CA 58.288 58.288 57.162 1.126 RESID 85 (S): CB 63.932 63.932 64.317 -0.385 RESID 85 (S): H 8.440 8.440 8.144 0.296 RESID 86 (V): N 123.628 123.628 120.737 2.891 RESID 86 (V): HA 4.285 4.285 3.960 0.325 RESID 86 (V): CA 60.169 60.169 62.264 -2.095 RESID 86 (V): CB 33.380 33.380 30.022 3.358 RESID 86 (V): H 8.279 8.279 8.558 -0.279 RESID 87 (P): HA 4.201 4.201 4.488 -0.287 RESID 87 (P): C 175.673 175.673 176.988 -1.315 RESID 87 (P): CA 63.622 63.622 62.331 1.290 RESID 87 (P): CB 32.040 32.040 32.111 -0.071 RESID 88 (C): N 120.983 120.983 119.289 1.694 RESID 88 (C): HA 4.244 4.244 4.246 -0.002 RESID 88 (C): C 176.345 176.345 176.312 0.033 RESID 88 (C): CA 61.162 61.162 60.282 0.880 RESID 88 (C): CB 26.920 26.920 28.165 -1.245 RESID 88 (C): H 8.393 8.393 8.363 0.030 RESID 89 (G): N 115.997 115.997 111.986 4.011 RESID 89 (G): C 174.168 174.168 173.078 1.090 RESID 89 (G): CA 45.450 45.450 45.493 -0.043 RESID 89 (G): H 9.011 9.011 8.786 0.225 RESID 90 (W): N 121.603 121.603 120.027 1.576 RESID 90 (W): HA 4.972 4.972 5.149 -0.177 RESID 90 (W): C 175.327 175.327 176.264 -0.937 RESID 90 (W): CA 57.469 57.469 56.199 1.270 RESID 90 (W): CB 29.505 29.505 31.096 -1.591 RESID 90 (W): H 8.406 8.406 7.658 0.748 RESID 91 (E): N 119.691 119.691 120.963 -1.272 RESID 91 (E): HA 4.851 4.851 4.779 0.072 RESID 91 (E): C 174.309 174.309 175.804 -1.495 RESID 91 (E): CA 55.065 55.065 54.863 0.202 RESID 91 (E): CB 33.413 33.413 32.962 0.451 RESID 91 (E): H 8.963 8.963 8.472 0.491 RESID 92 (R): N 126.749 126.749 121.536 5.213 RESID 92 (R): HA 4.435 4.435 4.284 0.151 RESID 92 (R): C 174.635 174.635 175.012 -0.377 RESID 92 (R): CA 54.831 54.831 54.965 -0.134 RESID 92 (R): CB 33.153 33.153 31.794 1.359 RESID 92 (R): H 8.944 8.944 8.469 0.475 RESID 93 (V): N 130.450 130.450 125.637 4.813 RESID 93 (V): HA 4.129 4.129 4.164 -0.035 RESID 93 (V): C 173.391 173.391 173.656 -0.265 RESID 93 (V): CA 61.554 61.554 60.923 0.631 RESID 93 (V): CB 34.326 34.326 34.884 -0.558 RESID 93 (V): H 9.096 9.096 7.958 1.138 RESID 94 (V): N 125.534 125.534 121.909 3.625 RESID 94 (V): HA 4.655 4.655 4.928 -0.273 RESID 94 (V): C 175.830 175.830 175.133 0.697 RESID 94 (V): CA 61.295 61.295 59.263 2.032 RESID 94 (V): CB 33.064 33.064 33.850 -0.786 RESID 94 (V): H 8.341 8.341 8.130 0.211 RESID 95 (K): N 128.357 128.357 125.959 2.398 RESID 95 (K): HA 4.884 4.884 4.718 0.166 RESID 95 (K): C 175.169 175.169 175.044 0.125 RESID 95 (K): CA 54.736 54.736 54.745 -0.009 RESID 95 (K): CB 36.190 36.190 35.832 0.358 RESID 95 (K): H 9.158 9.158 8.986 0.172 RESID 96 (Q): N 128.341 128.341 124.491 3.850 RESID 96 (Q): HA 4.470 4.470 4.417 0.053 RESID 96 (Q): C 175.665 175.665 175.905 -0.240 RESID 96 (Q): CA 54.807 54.807 55.831 -1.024 RESID 96 (Q): CB 30.119 30.119 29.446 0.673 RESID 96 (Q): H 8.943 8.943 8.592 0.351 RESID 97 (R): N 127.147 127.147 126.654 0.493 RESID 97 (R): HA 4.439 4.439 4.343 0.096 RESID 97 (R): C 178.214 178.214 174.741 3.473 RESID 97 (R): CA 57.719 57.719 56.027 1.692 RESID 97 (R): CB 30.325 30.325 31.461 -1.136 RESID 97 (R): H 9.117 9.117 8.164 0.953 RESID 98 (L): N 125.934 125.934 126.858 -0.924 RESID 98 (L): HA 4.342 4.342 4.443 -0.101 RESID 98 (L): C 176.647 176.647 175.386 1.261 RESID 98 (L): CA 55.683 55.683 54.318 1.365 RESID 98 (L): CB 44.063 44.063 41.164 2.899 RESID 98 (L): H 9.054 9.054 8.351 0.703 RESID 99 (F): N 119.325 119.325 123.412 -4.087 RESID 99 (F): HA 4.951 4.951 4.751 0.200 RESID 99 (F): C 173.854 173.854 175.985 -2.131 RESID 99 (F): CA 56.704 56.704 57.951 -1.247 RESID 99 (F): CB 42.755 42.755 40.326 2.429 RESID 99 (F): H 8.245 8.245 8.480 -0.235 RESID 100 (G): N 104.714 104.714 107.085 -2.371 RESID 100 (G): C 176.173 176.173 174.753 1.420 RESID 100 (G): CA 44.124 44.124 45.394 -1.270 RESID 100 (G): H 8.111 8.111 8.168 -0.057 RESID 101 (K): N 122.597 122.597 121.263 1.334 RESID 101 (K): HA 4.112 4.112 4.340 -0.228 RESID 101 (K): C 179.615 179.615 177.261 2.354 RESID 101 (K): CA 59.670 59.670 57.514 2.156 RESID 101 (K): CB 32.774 32.774 32.494 0.280 RESID 101 (K): H 9.134 9.134 8.417 0.717 RESID 102 (T): N 108.650 108.650 109.682 -1.032 RESID 102 (T): HA 4.339 4.339 4.389 -0.050 RESID 102 (T): C 172.966 172.966 174.421 -1.455 RESID 102 (T): CA 61.304 61.304 61.271 0.033 RESID 102 (T): CB 68.948 68.948 69.367 -0.419 RESID 102 (T): H 8.982 8.982 7.703 1.279 RESID 103 (A): N 123.171 123.171 125.398 -2.227 RESID 103 (A): HA 3.367 3.367 4.136 -0.769 RESID 103 (A): C 178.082 178.082 178.093 -0.011 RESID 103 (A): CA 54.115 54.115 53.560 0.555 RESID 103 (A): CB 17.941 17.941 18.673 -0.732 RESID 103 (A): H 6.932 6.932 7.962 -1.030 RESID 104 (G): N 111.443 111.443 110.872 0.571 RESID 104 (G): C 175.274 175.274 174.067 1.207 RESID 104 (G): CA 44.484 44.484 44.526 -0.042 RESID 104 (G): H 8.545 8.545 8.235 0.310 RESID 105 (R): N 119.647 119.647 121.147 -1.500 RESID 105 (R): HA 4.417 4.417 4.469 -0.052 RESID 105 (R): C 174.184 174.184 175.031 -0.847 RESID 105 (R): CA 56.744 56.744 55.332 1.412 RESID 105 (R): CB 30.741 30.741 31.112 -0.371 RESID 105 (R): H 7.646 7.646 7.502 0.144 RESID 106 (F): N 117.619 117.619 120.585 -2.966 RESID 106 (F): HA 5.423 5.423 4.631 0.792 RESID 106 (F): C 175.443 175.443 175.610 -0.167 RESID 106 (F): CA 57.188 57.188 57.680 -0.492 RESID 106 (F): CB 42.528 42.528 41.252 1.276 RESID 106 (F): H 8.745 8.745 8.596 0.149 RESID 107 (D): N 119.340 119.340 124.849 -5.509 RESID 107 (D): HA 5.178 5.178 5.264 -0.086 RESID 107 (D): C 173.615 173.615 174.537 -0.922 RESID 107 (D): CA 53.703 53.703 53.819 -0.116 RESID 107 (D): CB 45.290 45.290 43.468 1.822 RESID 107 (D): H 8.858 8.858 8.584 0.274 RESID 108 (V): N 121.639 121.639 118.517 3.122 RESID 108 (V): HA 4.913 4.913 5.141 -0.228 RESID 108 (V): C 174.762 174.762 174.014 0.748 RESID 108 (V): CA 60.832 60.832 59.955 0.878 RESID 108 (V): CB 33.939 33.939 35.236 -1.297 RESID 108 (V): H 8.550 8.550 8.528 0.022 RESID 109 (Y): N 121.685 121.685 118.153 3.532 RESID 109 (Y): HA 5.419 5.419 5.089 0.330 RESID 109 (Y): C 173.430 173.430 173.250 0.180 RESID 109 (Y): CA 55.460 55.460 56.023 -0.562 RESID 109 (Y): CB 42.041 42.041 40.106 1.935 RESID 109 (Y): H 8.894 8.894 7.734 1.160 RESID 110 (F): N 117.355 117.355 119.023 -1.668 RESID 110 (F): HA 5.845 5.845 5.418 0.427 RESID 110 (F): C 175.425 175.425 175.666 -0.241 RESID 110 (F): CA 56.697 56.697 56.428 0.269 RESID 110 (F): CB 44.118 44.118 42.226 1.892 RESID 110 (F): H 8.898 8.898 8.285 0.613 RESID 111 (I): N 121.807 121.807 122.637 -0.830 RESID 111 (I): HA 5.230 5.230 5.078 0.152 RESID 111 (I): C 176.355 176.355 175.683 0.672 RESID 111 (I): CA 59.979 59.979 59.981 -0.002 RESID 111 (I): CB 39.901 39.901 40.411 -0.510 RESID 111 (I): H 9.660 9.660 8.197 1.463 RESID 112 (S): N 126.063 126.063 123.423 2.640 RESID 112 (S): HA 3.051 3.051 4.459 -1.408 RESID 112 (S): CA 56.697 56.697 56.248 0.449 RESID 112 (S): CB 63.153 63.153 63.280 -0.127 RESID 112 (S): H 9.416 9.416 7.959 1.457 RESID 113 (P): HA 4.259 4.259 4.210 0.049 RESID 113 (P): C 177.214 177.214 177.473 -0.259 RESID 113 (P): CA 64.914 64.914 64.790 0.124 RESID 113 (P): CB 31.428 31.428 31.537 -0.109 RESID 114 (Q): N 112.298 112.298 115.181 -2.883 RESID 114 (Q): HA 4.383 4.383 4.245 0.138 RESID 114 (Q): C 175.990 175.990 177.222 -1.232 RESID 114 (Q): CA 55.814 55.814 55.965 -0.151 RESID 114 (Q): CB 28.649 28.649 28.849 -0.201 RESID 114 (Q): H 7.175 7.175 7.942 -0.767 RESID 115 (G): N 108.911 108.911 106.822 2.089 RESID 115 (G): C 174.162 174.162 173.665 0.497 RESID 115 (G): CA 45.319 45.319 45.008 0.311 RESID 115 (G): H 8.150 8.150 8.008 0.142 RESID 116 (L): N 121.038 121.038 121.615 -0.577 RESID 116 (L): HA 4.182 4.182 4.191 -0.009 RESID 116 (L): C 175.187 175.187 175.855 -0.668 RESID 116 (L): CA 54.772 54.772 53.913 0.859 RESID 116 (L): CB 42.543 42.543 42.545 -0.002 RESID 116 (L): H 7.166 7.166 7.740 -0.574 RESID 117 (K): N 121.584 121.584 121.657 -0.073 RESID 117 (K): HA 5.269 5.269 4.293 0.976 RESID 117 (K): C 175.984 175.984 175.449 0.535 RESID 117 (K): CA 55.433 55.433 56.084 -0.651 RESID 117 (K): CB 34.563 34.563 33.219 1.344 RESID 117 (K): H 8.238 8.238 8.056 0.182 RESID 118 (F): N 121.828 121.828 122.291 -0.463 RESID 118 (F): HA 4.912 4.912 4.730 0.182 RESID 118 (F): C 176.449 176.449 175.219 1.230 RESID 118 (F): CA 58.006 58.006 57.503 0.503 RESID 118 (F): CB 42.968 42.968 41.871 1.097 RESID 118 (F): H 9.639 9.639 8.185 1.454 RESID 119 (R): N 119.546 119.546 122.691 -3.145 RESID 119 (R): HA 5.111 5.111 4.642 0.469 RESID 119 (R): C 174.704 174.704 175.119 -0.415 RESID 119 (R): CA 55.171 55.171 55.921 -0.750 RESID 119 (R): CB 31.820 31.820 32.595 -0.775 RESID 119 (R): H 9.589 9.589 8.792 0.797 RESID 120 (S): N 110.737 110.737 114.885 -4.148 RESID 120 (S): HA 4.341 4.341 4.945 -0.604 RESID 120 (S): C 172.793 172.793 174.279 -1.486 RESID 120 (S): CA 56.032 56.032 57.570 -1.538 RESID 120 (S): CB 66.492 66.492 65.814 0.678 RESID 120 (S): H 7.625 7.625 7.819 -0.194 RESID 121 (K): N 125.451 125.451 125.576 -0.125 RESID 121 (K): HA 3.634 3.634 4.210 -0.576 RESID 121 (K): C 178.826 178.826 178.257 0.569 RESID 121 (K): CA 59.635 59.635 60.164 -0.529 RESID 121 (K): CB 31.154 31.154 32.455 -1.301 RESID 121 (K): H 8.816 8.816 9.108 -0.292 RESID 122 (S): N 115.374 115.374 115.503 -0.129 RESID 122 (S): HA 4.136 4.136 4.316 -0.180 RESID 122 (S): C 177.427 177.427 176.467 0.960 RESID 122 (S): CA 61.492 61.492 61.813 -0.321 RESID 122 (S): CB 62.342 62.342 62.368 -0.026 RESID 122 (S): H 8.834 8.834 8.505 0.329 RESID 123 (S): N 118.263 118.263 117.042 1.221 RESID 123 (S): HA 4.418 4.418 4.397 0.021 RESID 123 (S): C 178.017 178.017 176.700 1.317 RESID 123 (S): CA 61.540 61.540 61.358 0.182 RESID 123 (S): CB 62.967 62.967 62.872 0.095 RESID 123 (S): H 8.043 8.043 8.134 -0.091 RESID 124 (L): N 126.780 126.780 122.609 4.171 RESID 124 (L): HA 3.648 3.648 3.583 0.065 RESID 124 (L): C 177.987 177.987 178.038 -0.051 RESID 124 (L): CA 58.263 58.263 57.611 0.652 RESID 124 (L): CB 42.301 42.301 41.328 0.973 RESID 124 (L): H 7.686 7.686 7.897 -0.211 RESID 125 (A): N 121.665 121.665 120.645 1.020 RESID 125 (A): HA 3.690 3.690 3.920 -0.230 RESID 125 (A): C 180.032 180.032 179.420 0.612 RESID 125 (A): CA 55.687 55.687 55.424 0.263 RESID 125 (A): CB 17.880 17.880 18.146 -0.266 RESID 125 (A): H 8.912 8.912 8.763 0.149 RESID 126 (N): N 115.720 115.720 118.211 -2.491 RESID 126 (N): HA 4.493 4.493 4.587 -0.094 RESID 126 (N): C 177.174 177.174 177.181 -0.007 RESID 126 (N): CA 56.371 56.371 56.249 0.122 RESID 126 (N): CB 38.523 38.523 38.879 -0.356 RESID 126 (N): H 7.963 7.963 8.285 -0.322 RESID 127 (Y): N 121.605 121.605 122.395 -0.790 RESID 127 (Y): HA 4.289 4.289 4.264 0.025 RESID 127 (Y): C 177.895 177.895 177.844 0.051 RESID 127 (Y): CA 61.576 61.576 61.708 -0.132 RESID 127 (Y): CB 39.051 39.051 38.494 0.557 RESID 127 (Y): H 7.746 7.746 8.334 -0.588 RESID 128 (L): N 119.365 119.365 118.894 0.471 RESID 128 (L): HA 3.798 3.798 3.387 0.411 RESID 128 (L): C 179.418 179.418 178.860 0.558 RESID 128 (L): CA 57.736 57.736 57.907 -0.171 RESID 128 (L): CB 40.893 40.893 41.615 -0.722 RESID 128 (L): H 8.600 8.600 8.362 0.238 RESID 129 (H): N 115.982 115.982 117.231 -1.249 RESID 129 (H): HA 4.514 4.514 4.165 0.349 RESID 129 (H): C 178.014 178.014 177.566 0.448 RESID 129 (H): CA 58.078 58.078 59.258 -1.180 RESID 129 (H): CB 29.346 29.346 29.803 -0.457 RESID 129 (H): H 8.041 8.041 7.858 0.183 RESID 130 (K): N 119.804 119.804 118.890 0.914 RESID 130 (K): HA 4.082 4.082 3.963 0.119 RESID 130 (K): C 177.320 177.320 178.433 -1.113 RESID 130 (K): CA 58.361 58.361 58.533 -0.172 RESID 130 (K): CB 32.570 32.570 32.434 0.136 RESID 130 (K): H 8.136 8.136 8.065 0.071 RESID 131 (N): N 115.918 115.918 116.091 -0.173 RESID 131 (N): HA 4.656 4.656 4.513 0.143 RESID 131 (N): C 175.335 175.335 175.321 0.014 RESID 131 (N): CA 53.590 53.590 53.941 -0.351 RESID 131 (N): CB 39.280 39.280 38.559 0.722 RESID 131 (N): H 7.663 7.663 8.016 -0.353 RESID 132 (G): N 108.472 108.472 105.919 2.553 RESID 132 (G): C 174.647 174.647 173.993 0.654 RESID 132 (G): CA 46.329 46.329 45.071 1.258 RESID 132 (G): H 7.854 7.854 7.887 -0.033 RESID 133 (E): N 120.028 120.028 121.672 -1.644 RESID 133 (E): HA 4.360 4.360 4.410 -0.050 RESID 133 (E): C 177.324 177.324 175.224 2.100 RESID 133 (E): CA 56.712 56.712 55.455 1.257 RESID 133 (E): CB 29.889 29.889 29.803 0.086 RESID 133 (E): H 8.142 8.142 7.625 0.517 RESID 134 (T): N 114.986 114.986 116.578 -1.592 RESID 134 (T): HA 4.362 4.362 4.483 -0.121 RESID 134 (T): C 174.926 174.926 175.531 -0.605 RESID 134 (T): CA 62.028 62.028 62.587 -0.559 RESID 134 (T): CB 69.927 69.927 69.700 0.227 RESID 134 (T): H 8.363 8.363 8.075 0.288 RESID 135 (S): N 118.353 118.353 117.627 0.726 RESID 135 (S): HA 4.530 4.530 4.302 0.228 RESID 135 (S): C 174.284 174.284 174.581 -0.297 RESID 135 (S): CA 59.506 59.506 60.015 -0.509 RESID 135 (S): CB 63.812 63.812 63.140 0.672 RESID 135 (S): H 8.580 8.580 8.230 0.350 RESID 136 (L): N 122.995 122.995 122.421 0.574 RESID 136 (L): HA 4.456 4.456 4.373 0.083 RESID 136 (L): C 175.105 175.105 175.912 -0.807 RESID 136 (L): CA 54.521 54.521 55.281 -0.760 RESID 136 (L): CB 44.476 44.476 42.682 1.794 RESID 136 (L): H 8.048 8.048 7.860 0.188 RESID 137 (K): N 121.086 121.086 120.139 0.947 RESID 137 (K): CA 53.066 53.066 53.517 -0.452 RESID 137 (K): CB 33.201 33.201 33.484 -0.283 RESID 137 (K): H 8.786 8.786 7.986 0.800 RESID 138 (P): HA 3.956 3.956 4.404 -0.448 RESID 138 (P): C 177.652 177.652 177.778 -0.126 RESID 138 (P): CA 66.037 66.037 65.327 0.710 RESID 138 (P): CB 31.469 31.469 31.788 -0.319 RESID 139 (E): N 113.380 113.380 114.292 -0.912 RESID 139 (E): HA 4.145 4.145 3.844 0.301 RESID 139 (E): C 176.688 176.688 177.150 -0.462 RESID 139 (E): CA 58.771 58.771 57.752 1.019 RESID 139 (E): CB 28.534 28.534 28.047 0.487 RESID 139 (E): H 8.889 8.889 8.385 0.504 RESID 140 (D): N 119.519 119.519 118.610 0.909 RESID 140 (D): HA 4.304 4.304 4.301 0.003 RESID 140 (D): C 174.537 174.537 175.693 -1.156 RESID 140 (D): CA 55.908 55.908 55.502 0.406 RESID 140 (D): CB 40.873 40.873 41.450 -0.577 RESID 140 (D): H 8.027 8.027 8.046 -0.019 RESID 141 (F): N 118.825 118.825 117.505 1.320 RESID 141 (F): HA 3.867 3.867 3.949 -0.082 RESID 141 (F): C 173.522 173.522 173.510 0.012 RESID 141 (F): CA 57.268 57.268 56.185 1.083 RESID 141 (F): CB 39.479 39.479 39.496 -0.017 RESID 141 (F): H 7.539 7.539 7.216 0.323 RESID 142 (D): N 122.733 122.733 123.349 -0.616 RESID 142 (D): HA 4.882 4.882 4.439 0.443 RESID 142 (D): C 176.424 176.424 175.376 1.048 RESID 142 (D): CA 53.623 53.623 51.866 1.757 RESID 142 (D): CB 41.683 41.683 43.380 -1.696 RESID 142 (D): H 8.546 8.546 8.146 0.400 RESID 143 (F): N 127.545 127.545 121.699 5.846 RESID 143 (F): HA 4.508 4.508 4.533 -0.025 RESID 143 (F): C 174.878 174.878 175.977 -1.099 RESID 143 (F): CA 59.002 59.002 59.314 -0.312 RESID 143 (F): CB 39.504 39.504 39.020 0.484 RESID 143 (F): H 9.406 9.406 8.649 0.757 RESID 144 (T): N 114.719 114.719 116.868 -2.149 RESID 144 (T): HA 4.581 4.581 4.473 0.108 RESID 144 (T): CA 62.519 62.519 61.918 0.601 RESID 144 (T): CB 70.241 70.241 70.157 0.084 RESID 144 (T): H 8.360 8.360 7.780 0.580 RESID 145 (V): HA 3.992 3.992 3.989 0.003 RESID 145 (V): C 176.097 176.097 176.727 -0.630 RESID 145 (V): CA 62.742 62.742 62.354 0.388 RESID 145 (V): CB 32.515 32.515 32.560 -0.045 RESID 145 (V): H 8.856 8.856 8.319 0.537 RESID 146 (L): N 124.454 124.454 121.415 3.039 RESID 146 (L): HA 4.366 4.366 3.899 0.467 RESID 146 (L): C 176.924 176.924 177.590 -0.666 RESID 146 (L): CA 54.963 54.963 56.887 -1.924 RESID 146 (L): CB 42.438 42.438 41.169 1.269 RESID 146 (L): H 8.082 8.082 8.621 -0.539 RESID 147 (S): N 117.581 117.581 116.877 0.704 RESID 147 (S): HA 4.589 4.589 4.122 0.467 RESID 147 (S): C 173.419 173.419 174.209 -0.790 RESID 147 (S): CA 58.281 58.281 59.363 -1.082 RESID 147 (S): CB 63.886 63.886 62.376 1.510 RESID 147 (S): H 8.216 8.216 8.064 0.152 N HA C CA CB H RESID 80 (T): -2.901 0.039 -0.065 -0.262 0.352 -0.148 RESID 81 (E): 1.487 -0.022 0.385 -0.405 -0.055 0.637 RESID 82 (C): -1.925 -0.183 0.150 -0.248 0.627 -0.119 RESID 83 (R): 1.518 -0.110 0.479 0.817 1.474 0.361 RESID 84 (K): 0.071 ----- 1.213 -0.154 2.250 0.167 RESID 85 (S): 1.862 -0.076 -0.456 1.126 -0.385 0.296 RESID 86 (V): 2.891 0.325 ----- -2.095 3.358 -0.279 RESID 87 (P): ----- -0.287 -1.315 1.290 -0.071 ----- RESID 88 (C): 1.694 -0.002 0.033 0.880 -1.245 0.030 RESID 89 (G): 4.011 ----- 1.090 -0.043 ----- 0.225 RESID 90 (W): 1.576 -0.177 -0.937 1.270 -1.591 0.748 RESID 91 (E): -1.272 0.072 -1.495 0.202 0.451 0.491 RESID 92 (R): 5.213 0.151 -0.377 -0.134 1.359 0.475 RESID 93 (V): 4.813 -0.035 -0.265 0.631 -0.558 1.138 RESID 94 (V): 3.625 -0.273 0.697 2.032 -0.786 0.211 RESID 95 (K): 2.398 0.166 0.125 -0.009 0.358 0.172 RESID 96 (Q): 3.850 0.053 -0.240 -1.024 0.673 0.351 RESID 97 (R): 0.493 0.096 3.473 1.692 -1.136 0.953 RESID 98 (L): -0.924 -0.101 1.261 1.365 2.899 0.703 RESID 99 (F): -4.087 0.200 -2.131 -1.247 2.429 -0.235 RESID 100 (G): -2.371 ----- 1.420 -1.270 ----- -0.057 RESID 101 (K): 1.334 -0.228 2.354 2.156 0.280 0.717 RESID 102 (T): -1.032 -0.050 -1.455 0.033 -0.419 1.279 RESID 103 (A): -2.227 -0.769 -0.011 0.555 -0.732 -1.030 RESID 104 (G): 0.571 ----- 1.207 -0.042 ----- 0.310 RESID 105 (R): -1.500 -0.052 -0.847 1.412 -0.371 0.144 RESID 106 (F): -2.966 0.792 -0.167 -0.492 1.276 0.149 RESID 107 (D): -5.509 -0.086 -0.922 -0.116 1.822 0.274 RESID 108 (V): 3.122 -0.228 0.748 0.878 -1.297 0.022 RESID 109 (Y): 3.532 0.330 0.180 -0.562 1.935 1.160 RESID 110 (F): -1.668 0.427 -0.241 0.269 1.892 0.613 RESID 111 (I): -0.830 0.152 0.672 -0.002 -0.510 1.463 RESID 112 (S): 2.640 -1.408 ----- 0.449 -0.127 1.457 RESID 113 (P): ----- 0.049 -0.259 0.124 -0.109 ----- RESID 114 (Q): -2.883 0.138 -1.232 -0.151 -0.201 -0.767 RESID 115 (G): 2.089 ----- 0.497 0.311 ----- 0.142 RESID 116 (L): -0.577 -0.009 -0.668 0.859 -0.002 -0.574 RESID 117 (K): -0.073 0.976 0.535 -0.651 1.344 0.182 RESID 118 (F): -0.463 0.182 1.230 0.503 1.097 1.454 RESID 119 (R): -3.145 0.469 -0.415 -0.750 -0.775 0.797 RESID 120 (S): -4.148 -0.604 -1.486 -1.538 0.678 -0.194 RESID 121 (K): -0.125 -0.576 0.569 -0.529 -1.301 -0.292 RESID 122 (S): -0.129 -0.180 0.960 -0.321 -0.026 0.329 RESID 123 (S): 1.221 0.021 1.317 0.182 0.095 -0.091 RESID 124 (L): 4.171 0.065 -0.051 0.652 0.973 -0.211 RESID 125 (A): 1.020 -0.230 0.612 0.263 -0.266 0.149 RESID 126 (N): -2.491 -0.094 -0.007 0.122 -0.356 -0.322 RESID 127 (Y): -0.790 0.025 0.051 -0.132 0.557 -0.588 RESID 128 (L): 0.471 0.411 0.558 -0.171 -0.722 0.238 RESID 129 (H): -1.249 0.349 0.448 -1.180 -0.457 0.183 RESID 130 (K): 0.914 0.119 -1.113 -0.172 0.136 0.071 RESID 131 (N): -0.173 0.143 0.014 -0.351 0.722 -0.353 RESID 132 (G): 2.553 ----- 0.654 1.258 ----- -0.033 RESID 133 (E): -1.644 -0.050 2.100 1.257 0.086 0.517 RESID 134 (T): -1.592 -0.121 -0.605 -0.559 0.227 0.288 RESID 135 (S): 0.726 0.228 -0.297 -0.509 0.672 0.350 RESID 136 (L): 0.574 0.083 -0.807 -0.760 1.794 0.188 RESID 137 (K): 0.947 ----- ----- -0.452 -0.283 0.800 RESID 138 (P): ----- -0.448 -0.126 0.710 -0.319 ----- RESID 139 (E): -0.912 0.301 -0.462 1.019 0.487 0.504 RESID 140 (D): 0.909 0.003 -1.156 0.406 -0.577 -0.019 RESID 141 (F): 1.320 -0.082 0.012 1.083 -0.017 0.323 RESID 142 (D): -0.616 0.443 1.048 1.757 -1.696 0.400 RESID 143 (F): 5.846 -0.025 -1.099 -0.312 0.484 0.757 RESID 144 (T): -2.149 0.108 ----- 0.601 0.084 0.580 RESID 145 (V): ----- 0.003 -0.630 0.388 -0.045 0.537 RESID 146 (L): 3.039 0.467 -0.666 -1.924 1.269 -0.539 RESID 147 (S): 0.704 0.467 -0.790 -1.082 1.510 0.152 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 64 Average Difference: -0.326 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 70 Average Difference: -0.061 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 65 Average Difference: -0.057 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 69 Average Difference: -0.128 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 64 Average Difference: -0.294 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 65 Average Difference: -0.271 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.123 0.837 RESID 79 (S): CA 58.539 58.539 58.533 0.006 RESID 79 (S): CB 64.005 64.005 63.939 0.066 RESID 80 (T): N 115.664 115.664 112.869 2.795 RESID 80 (T): HA 4.389 4.389 4.412 -0.023 RESID 80 (T): C 174.574 174.574 175.057 -0.483 RESID 80 (T): CA 62.123 62.123 62.788 -0.666 RESID 80 (T): CB 69.660 69.660 69.394 0.266 RESID 80 (T): H 8.340 8.340 8.270 0.070 RESID 81 (E): N 123.120 123.120 121.776 1.344 RESID 81 (E): HA 4.315 4.315 4.470 -0.155 RESID 81 (E): C 176.123 176.123 177.751 -1.628 RESID 81 (E): CA 56.672 56.672 56.929 -0.257 RESID 81 (E): CB 30.260 30.260 30.061 0.199 RESID 81 (E): H 8.434 8.434 8.641 -0.207 RESID 82 (C): N 120.924 120.924 114.440 6.484 RESID 82 (C): HA 4.485 4.485 4.007 0.478 RESID 82 (C): C 174.341 174.341 174.296 0.045 RESID 82 (C): CA 58.456 58.456 60.054 -1.598 RESID 82 (C): CB 27.989 27.989 26.840 1.149 RESID 82 (C): H 8.392 8.392 8.474 -0.082 RESID 83 (R): N 124.156 124.156 120.134 4.022 RESID 83 (R): HA 4.367 4.367 3.889 0.478 RESID 83 (R): C 176.140 176.140 176.451 -0.311 RESID 83 (R): CA 56.268 56.268 56.760 -0.491 RESID 83 (R): CB 30.862 30.862 30.480 0.382 RESID 83 (R): H 8.478 8.478 8.053 0.425 RESID 84 (K): N 122.766 122.766 119.159 3.607 RESID 84 (K): C 176.555 176.555 176.060 0.495 RESID 84 (K): CA 55.975 55.975 58.485 -2.510 RESID 84 (K): CB 33.334 33.334 31.422 1.912 RESID 84 (K): H 8.413 8.413 8.625 -0.212 RESID 85 (S): N 118.305 118.305 117.918 0.387 RESID 85 (S): HA 4.408 4.408 4.206 0.202 RESID 85 (S): C 173.669 173.669 174.840 -1.171 RESID 85 (S): CA 58.288 58.288 58.620 -0.332 RESID 85 (S): CB 63.932 63.932 63.166 0.766 RESID 85 (S): H 8.440 8.440 8.209 0.231 RESID 86 (V): N 123.628 123.628 120.348 3.280 RESID 86 (V): HA 4.285 4.285 3.906 0.379 RESID 86 (V): CA 60.169 60.169 62.189 -2.020 RESID 86 (V): CB 33.380 33.380 30.327 3.053 RESID 86 (V): H 8.279 8.279 8.676 -0.397 RESID 87 (P): HA 4.201 4.201 4.554 -0.353 RESID 87 (P): C 175.673 175.673 177.205 -1.532 RESID 87 (P): CA 63.622 63.622 62.133 1.489 RESID 87 (P): CB 32.040 32.040 32.738 -0.698 RESID 88 (C): N 120.983 120.983 123.273 -2.290 RESID 88 (C): HA 4.244 4.244 4.313 -0.069 RESID 88 (C): C 176.345 176.345 176.279 0.066 RESID 88 (C): CA 61.162 61.162 61.263 -0.101 RESID 88 (C): CB 26.920 26.920 27.535 -0.615 RESID 88 (C): H 8.393 8.393 8.625 -0.232 RESID 89 (G): N 115.997 115.997 115.271 0.726 RESID 89 (G): C 174.168 174.168 173.216 0.952 RESID 89 (G): CA 45.450 45.450 45.058 0.392 RESID 89 (G): H 9.011 9.011 8.700 0.311 RESID 90 (W): N 121.603 121.603 120.018 1.585 RESID 90 (W): HA 4.972 4.972 5.088 -0.116 RESID 90 (W): C 175.327 175.327 175.618 -0.291 RESID 90 (W): CA 57.469 57.469 56.120 1.349 RESID 90 (W): CB 29.505 29.505 31.088 -1.583 RESID 90 (W): H 8.406 8.406 7.698 0.708 RESID 91 (E): N 119.691 119.691 121.769 -2.078 RESID 91 (E): HA 4.851 4.851 4.781 0.070 RESID 91 (E): C 174.309 174.309 176.013 -1.704 RESID 91 (E): CA 55.065 55.065 54.440 0.625 RESID 91 (E): CB 33.413 33.413 32.719 0.694 RESID 91 (E): H 8.963 8.963 8.659 0.304 RESID 92 (R): N 126.749 126.749 123.426 3.323 RESID 92 (R): HA 4.435 4.435 4.883 -0.448 RESID 92 (R): C 174.635 174.635 175.320 -0.685 RESID 92 (R): CA 54.831 54.831 54.534 0.297 RESID 92 (R): CB 33.153 33.153 32.190 0.964 RESID 92 (R): H 8.944 8.944 8.596 0.348 RESID 93 (V): N 130.450 130.450 123.673 6.777 RESID 93 (V): HA 4.129 4.129 4.354 -0.225 RESID 93 (V): C 173.391 173.391 173.618 -0.227 RESID 93 (V): CA 61.554 61.554 60.697 0.857 RESID 93 (V): CB 34.326 34.326 34.656 -0.330 RESID 93 (V): H 9.096 9.096 8.059 1.037 RESID 94 (V): N 125.534 125.534 121.298 4.236 RESID 94 (V): HA 4.655 4.655 5.224 -0.569 RESID 94 (V): C 175.830 175.830 174.831 0.999 RESID 94 (V): CA 61.295 61.295 59.531 1.764 RESID 94 (V): CB 33.064 33.064 34.447 -1.383 RESID 94 (V): H 8.341 8.341 8.204 0.137 RESID 95 (K): N 128.357 128.357 125.488 2.869 RESID 95 (K): HA 4.884 4.884 4.847 0.037 RESID 95 (K): C 175.169 175.169 175.457 -0.288 RESID 95 (K): CA 54.736 54.736 55.538 -0.802 RESID 95 (K): CB 36.190 36.190 34.864 1.326 RESID 95 (K): H 9.158 9.158 8.923 0.235 RESID 96 (Q): N 128.341 128.341 124.154 4.187 RESID 96 (Q): HA 4.470 4.470 4.367 0.103 RESID 96 (Q): C 175.665 175.665 175.700 -0.035 RESID 96 (Q): CA 54.807 54.807 55.087 -0.280 RESID 96 (Q): CB 30.119 30.119 30.025 0.094 RESID 96 (Q): H 8.943 8.943 8.542 0.401 RESID 97 (R): N 127.147 127.147 123.326 3.821 RESID 97 (R): HA 4.439 4.439 4.290 0.149 RESID 97 (R): C 178.214 178.214 176.638 1.576 RESID 97 (R): CA 57.719 57.719 56.795 0.924 RESID 97 (R): CB 30.325 30.325 30.849 -0.524 RESID 97 (R): H 9.117 9.117 8.013 1.104 RESID 98 (L): N 125.934 125.934 125.744 0.190 RESID 98 (L): HA 4.342 4.342 4.073 0.269 RESID 98 (L): C 176.647 176.647 176.245 0.402 RESID 98 (L): CA 55.683 55.683 55.533 0.150 RESID 98 (L): CB 44.063 44.063 42.345 1.718 RESID 98 (L): H 9.054 9.054 8.576 0.478 RESID 99 (F): N 119.325 119.325 119.218 0.107 RESID 99 (F): HA 4.951 4.951 4.711 0.240 RESID 99 (F): C 173.854 173.854 175.458 -1.604 RESID 99 (F): CA 56.704 56.704 57.026 -0.322 RESID 99 (F): CB 42.755 42.755 40.873 1.883 RESID 99 (F): H 8.245 8.245 7.677 0.568 RESID 100 (G): N 104.714 104.714 109.818 -5.104 RESID 100 (G): C 176.173 176.173 174.656 1.517 RESID 100 (G): CA 44.124 44.124 44.502 -0.378 RESID 100 (G): H 8.111 8.111 7.924 0.187 RESID 101 (K): N 122.597 122.597 122.201 0.396 RESID 101 (K): HA 4.112 4.112 4.047 0.065 RESID 101 (K): C 179.615 179.615 176.803 2.812 RESID 101 (K): CA 59.670 59.670 57.979 1.691 RESID 101 (K): CB 32.774 32.774 32.227 0.547 RESID 101 (K): H 9.134 9.134 8.689 0.445 RESID 102 (T): N 108.650 108.650 107.972 0.678 RESID 102 (T): HA 4.339 4.339 4.358 -0.019 RESID 102 (T): C 172.966 172.966 174.565 -1.599 RESID 102 (T): CA 61.304 61.304 61.196 0.108 RESID 102 (T): CB 68.948 68.948 69.008 -0.060 RESID 102 (T): H 8.982 8.982 7.561 1.421 RESID 103 (A): N 123.171 123.171 123.787 -0.616 RESID 103 (A): HA 3.367 3.367 3.785 -0.418 RESID 103 (A): C 178.082 178.082 178.094 -0.012 RESID 103 (A): CA 54.115 54.115 53.822 0.293 RESID 103 (A): CB 17.941 17.941 18.955 -1.014 RESID 103 (A): H 6.932 6.932 7.657 -0.725 RESID 104 (G): N 111.443 111.443 107.866 3.577 RESID 104 (G): C 175.274 175.274 174.263 1.011 RESID 104 (G): CA 44.484 44.484 44.571 -0.087 RESID 104 (G): H 8.545 8.545 8.537 0.008 RESID 105 (R): N 119.647 119.647 120.583 -0.936 RESID 105 (R): HA 4.417 4.417 4.333 0.084 RESID 105 (R): C 174.184 174.184 175.042 -0.858 RESID 105 (R): CA 56.744 56.744 55.861 0.882 RESID 105 (R): CB 30.741 30.741 31.369 -0.628 RESID 105 (R): H 7.646 7.646 7.492 0.154 RESID 106 (F): N 117.619 117.619 119.487 -1.868 RESID 106 (F): HA 5.423 5.423 4.650 0.773 RESID 106 (F): C 175.443 175.443 175.430 0.013 RESID 106 (F): CA 57.188 57.188 57.557 -0.369 RESID 106 (F): CB 42.528 42.528 40.530 1.998 RESID 106 (F): H 8.745 8.745 8.439 0.306 RESID 107 (D): N 119.340 119.340 126.055 -6.715 RESID 107 (D): HA 5.178 5.178 5.210 -0.032 RESID 107 (D): C 173.615 173.615 174.703 -1.088 RESID 107 (D): CA 53.703 53.703 54.079 -0.376 RESID 107 (D): CB 45.290 45.290 43.407 1.883 RESID 107 (D): H 8.858 8.858 8.467 0.391 RESID 108 (V): N 121.639 121.639 118.174 3.465 RESID 108 (V): HA 4.913 4.913 5.229 -0.316 RESID 108 (V): C 174.762 174.762 173.963 0.799 RESID 108 (V): CA 60.832 60.832 60.069 0.763 RESID 108 (V): CB 33.939 33.939 35.734 -1.795 RESID 108 (V): H 8.550 8.550 8.553 -0.003 RESID 109 (Y): N 121.685 121.685 118.230 3.455 RESID 109 (Y): HA 5.419 5.419 4.945 0.474 RESID 109 (Y): C 173.430 173.430 173.890 -0.460 RESID 109 (Y): CA 55.460 55.460 56.168 -0.708 RESID 109 (Y): CB 42.041 42.041 40.283 1.758 RESID 109 (Y): H 8.894 8.894 7.668 1.226 RESID 110 (F): N 117.355 117.355 117.219 0.136 RESID 110 (F): HA 5.845 5.845 5.684 0.161 RESID 110 (F): C 175.425 175.425 175.076 0.349 RESID 110 (F): CA 56.697 56.697 55.140 1.557 RESID 110 (F): CB 44.118 44.118 40.720 3.398 RESID 110 (F): H 8.898 8.898 7.489 1.409 RESID 111 (I): N 121.807 121.807 123.625 -1.818 RESID 111 (I): HA 5.230 5.230 4.857 0.373 RESID 111 (I): C 176.355 176.355 176.258 0.097 RESID 111 (I): CA 59.979 59.979 60.211 -0.232 RESID 111 (I): CB 39.901 39.901 39.961 -0.060 RESID 111 (I): H 9.660 9.660 8.455 1.205 RESID 112 (S): N 126.063 126.063 123.318 2.745 RESID 112 (S): HA 3.051 3.051 4.496 -1.445 RESID 112 (S): CA 56.697 56.697 56.500 0.197 RESID 112 (S): CB 63.153 63.153 62.350 0.803 RESID 112 (S): H 9.416 9.416 8.113 1.303 RESID 113 (P): HA 4.259 4.259 4.188 0.071 RESID 113 (P): C 177.214 177.214 177.000 0.214 RESID 113 (P): CA 64.914 64.914 65.017 -0.103 RESID 113 (P): CB 31.428 31.428 31.362 0.066 RESID 114 (Q): N 112.298 112.298 116.022 -3.724 RESID 114 (Q): HA 4.383 4.383 4.217 0.166 RESID 114 (Q): C 175.990 175.990 177.103 -1.113 RESID 114 (Q): CA 55.814 55.814 55.962 -0.148 RESID 114 (Q): CB 28.649 28.649 28.378 0.271 RESID 114 (Q): H 7.175 7.175 8.022 -0.847 RESID 115 (G): N 108.911 108.911 107.738 1.173 RESID 115 (G): C 174.162 174.162 173.907 0.255 RESID 115 (G): CA 45.319 45.319 45.215 0.104 RESID 115 (G): H 8.150 8.150 8.236 -0.086 RESID 116 (L): N 121.038 121.038 115.881 5.157 RESID 116 (L): HA 4.182 4.182 4.454 -0.272 RESID 116 (L): C 175.187 175.187 175.299 -0.112 RESID 116 (L): CA 54.772 54.772 53.925 0.848 RESID 116 (L): CB 42.543 42.543 42.259 0.284 RESID 116 (L): H 7.166 7.166 7.375 -0.209 RESID 117 (K): N 121.584 121.584 120.048 1.536 RESID 117 (K): HA 5.269 5.269 4.408 0.861 RESID 117 (K): C 175.984 175.984 175.298 0.686 RESID 117 (K): CA 55.433 55.433 54.949 0.484 RESID 117 (K): CB 34.563 34.563 34.979 -0.416 RESID 117 (K): H 8.238 8.238 7.555 0.683 RESID 118 (F): N 121.828 121.828 119.430 2.398 RESID 118 (F): HA 4.912 4.912 4.599 0.313 RESID 118 (F): C 176.449 176.449 174.250 2.199 RESID 118 (F): CA 58.006 58.006 57.310 0.696 RESID 118 (F): CB 42.968 42.968 42.755 0.213 RESID 118 (F): H 9.639 9.639 8.404 1.235 RESID 119 (R): N 119.546 119.546 120.269 -0.723 RESID 119 (R): HA 5.111 5.111 4.546 0.565 RESID 119 (R): C 174.704 174.704 175.359 -0.655 RESID 119 (R): CA 55.171 55.171 55.644 -0.473 RESID 119 (R): CB 31.820 31.820 31.758 0.062 RESID 119 (R): H 9.589 9.589 8.789 0.800 RESID 120 (S): N 110.737 110.737 115.340 -4.603 RESID 120 (S): HA 4.341 4.341 4.800 -0.459 RESID 120 (S): C 172.793 172.793 174.387 -1.594 RESID 120 (S): CA 56.032 56.032 56.922 -0.890 RESID 120 (S): CB 66.492 66.492 65.251 1.241 RESID 120 (S): H 7.625 7.625 7.688 -0.063 RESID 121 (K): N 125.451 125.451 126.601 -1.150 RESID 121 (K): HA 3.634 3.634 4.164 -0.530 RESID 121 (K): C 178.826 178.826 178.110 0.716 RESID 121 (K): CA 59.635 59.635 59.384 0.251 RESID 121 (K): CB 31.154 31.154 32.423 -1.270 RESID 121 (K): H 8.816 8.816 9.068 -0.252 RESID 122 (S): N 115.374 115.374 114.171 1.203 RESID 122 (S): HA 4.136 4.136 4.240 -0.104 RESID 122 (S): C 177.427 177.427 176.168 1.259 RESID 122 (S): CA 61.492 61.492 61.440 0.052 RESID 122 (S): CB 62.342 62.342 62.831 -0.489 RESID 122 (S): H 8.834 8.834 8.021 0.813 RESID 123 (S): N 118.263 118.263 118.184 0.079 RESID 123 (S): HA 4.418 4.418 4.101 0.317 RESID 123 (S): C 178.017 178.017 176.354 1.663 RESID 123 (S): CA 61.540 61.540 61.129 0.411 RESID 123 (S): CB 62.967 62.967 62.541 0.426 RESID 123 (S): H 8.043 8.043 7.692 0.351 RESID 124 (L): N 126.780 126.780 123.137 3.643 RESID 124 (L): HA 3.648 3.648 3.609 0.039 RESID 124 (L): C 177.987 177.987 177.639 0.348 RESID 124 (L): CA 58.263 58.263 57.344 0.919 RESID 124 (L): CB 42.301 42.301 41.319 0.982 RESID 124 (L): H 7.686 7.686 7.369 0.317 RESID 125 (A): N 121.665 121.665 120.863 0.802 RESID 125 (A): HA 3.690 3.690 3.942 -0.252 RESID 125 (A): C 180.032 180.032 179.497 0.535 RESID 125 (A): CA 55.687 55.687 55.080 0.607 RESID 125 (A): CB 17.880 17.880 18.174 -0.294 RESID 125 (A): H 8.912 8.912 7.954 0.958 RESID 126 (N): N 115.720 115.720 117.807 -2.087 RESID 126 (N): HA 4.493 4.493 4.570 -0.077 RESID 126 (N): C 177.174 177.174 177.142 0.032 RESID 126 (N): CA 56.371 56.371 55.614 0.757 RESID 126 (N): CB 38.523 38.523 38.281 0.242 RESID 126 (N): H 7.963 7.963 7.662 0.301 RESID 127 (Y): N 121.605 121.605 122.758 -1.153 RESID 127 (Y): HA 4.289 4.289 4.220 0.069 RESID 127 (Y): C 177.895 177.895 177.677 0.218 RESID 127 (Y): CA 61.576 61.576 61.813 -0.237 RESID 127 (Y): CB 39.051 39.051 38.359 0.692 RESID 127 (Y): H 7.746 7.746 8.001 -0.255 RESID 128 (L): N 119.365 119.365 119.601 -0.236 RESID 128 (L): HA 3.798 3.798 3.595 0.203 RESID 128 (L): C 179.418 179.418 178.762 0.656 RESID 128 (L): CA 57.736 57.736 58.697 -0.961 RESID 128 (L): CB 40.893 40.893 41.785 -0.892 RESID 128 (L): H 8.600 8.600 8.129 0.471 RESID 129 (H): N 115.982 115.982 117.019 -1.037 RESID 129 (H): HA 4.514 4.514 4.248 0.266 RESID 129 (H): C 178.014 178.014 177.843 0.171 RESID 129 (H): CA 58.078 58.078 59.253 -1.175 RESID 129 (H): CB 29.346 29.346 29.934 -0.588 RESID 129 (H): H 8.041 8.041 7.518 0.523 RESID 130 (K): N 119.804 119.804 118.968 0.836 RESID 130 (K): HA 4.082 4.082 3.999 0.083 RESID 130 (K): C 177.320 177.320 178.536 -1.216 RESID 130 (K): CA 58.361 58.361 57.995 0.366 RESID 130 (K): CB 32.570 32.570 32.373 0.197 RESID 130 (K): H 8.136 8.136 8.203 -0.067 RESID 131 (N): N 115.918 115.918 114.950 0.968 RESID 131 (N): HA 4.656 4.656 4.549 0.107 RESID 131 (N): C 175.335 175.335 176.108 -0.773 RESID 131 (N): CA 53.590 53.590 53.374 0.216 RESID 131 (N): CB 39.280 39.280 39.270 0.010 RESID 131 (N): H 7.663 7.663 8.093 -0.430 RESID 132 (G): N 108.472 108.472 107.961 0.511 RESID 132 (G): C 174.647 174.647 174.025 0.622 RESID 132 (G): CA 46.329 46.329 45.172 1.157 RESID 132 (G): H 7.854 7.854 7.465 0.389 RESID 133 (E): N 120.028 120.028 122.056 -2.028 RESID 133 (E): HA 4.360 4.360 4.383 -0.022 RESID 133 (E): C 177.324 177.324 175.111 2.213 RESID 133 (E): CA 56.712 56.712 55.731 0.981 RESID 133 (E): CB 29.889 29.889 29.591 0.298 RESID 133 (E): H 8.142 8.142 7.727 0.415 RESID 134 (T): N 114.986 114.986 115.863 -0.877 RESID 134 (T): HA 4.362 4.362 4.464 -0.102 RESID 134 (T): C 174.926 174.926 175.685 -0.759 RESID 134 (T): CA 62.028 62.028 62.469 -0.441 RESID 134 (T): CB 69.927 69.927 69.373 0.554 RESID 134 (T): H 8.363 8.363 8.144 0.219 RESID 135 (S): N 118.353 118.353 117.846 0.507 RESID 135 (S): HA 4.530 4.530 4.291 0.239 RESID 135 (S): C 174.284 174.284 174.582 -0.298 RESID 135 (S): CA 59.506 59.506 60.827 -1.321 RESID 135 (S): CB 63.812 63.812 63.170 0.642 RESID 135 (S): H 8.580 8.580 8.423 0.157 RESID 136 (L): N 122.995 122.995 120.762 2.233 RESID 136 (L): HA 4.456 4.456 4.170 0.286 RESID 136 (L): C 175.105 175.105 176.086 -0.981 RESID 136 (L): CA 54.521 54.521 55.680 -1.159 RESID 136 (L): CB 44.476 44.476 42.338 2.138 RESID 136 (L): H 8.048 8.048 7.766 0.282 RESID 137 (K): N 121.086 121.086 120.224 0.862 RESID 137 (K): CA 53.066 53.066 53.339 -0.273 RESID 137 (K): CB 33.201 33.201 33.181 0.020 RESID 137 (K): H 8.786 8.786 8.118 0.668 RESID 138 (P): HA 3.956 3.956 4.206 -0.250 RESID 138 (P): C 177.652 177.652 178.168 -0.516 RESID 138 (P): CA 66.037 66.037 65.623 0.414 RESID 138 (P): CB 31.469 31.469 31.949 -0.480 RESID 139 (E): N 113.380 113.380 115.794 -2.414 RESID 139 (E): HA 4.145 4.145 3.700 0.445 RESID 139 (E): C 176.688 176.688 177.031 -0.343 RESID 139 (E): CA 58.771 58.771 57.893 0.878 RESID 139 (E): CB 28.534 28.534 28.735 -0.201 RESID 139 (E): H 8.889 8.889 8.268 0.621 RESID 140 (D): N 119.519 119.519 118.167 1.352 RESID 140 (D): HA 4.304 4.304 4.264 0.040 RESID 140 (D): C 174.537 174.537 176.185 -1.648 RESID 140 (D): CA 55.908 55.908 56.386 -0.478 RESID 140 (D): CB 40.873 40.873 41.224 -0.351 RESID 140 (D): H 8.027 8.027 7.957 0.070 RESID 141 (F): N 118.825 118.825 116.610 2.215 RESID 141 (F): HA 3.867 3.867 4.401 -0.534 RESID 141 (F): C 173.522 173.522 173.663 -0.141 RESID 141 (F): CA 57.268 57.268 56.156 1.113 RESID 141 (F): CB 39.479 39.479 39.074 0.405 RESID 141 (F): H 7.539 7.539 7.014 0.525 RESID 142 (D): N 122.733 122.733 124.680 -1.947 RESID 142 (D): HA 4.882 4.882 4.495 0.387 RESID 142 (D): C 176.424 176.424 175.733 0.691 RESID 142 (D): CA 53.623 53.623 52.857 0.766 RESID 142 (D): CB 41.683 41.683 43.022 -1.339 RESID 142 (D): H 8.546 8.546 8.264 0.282 RESID 143 (F): N 127.545 127.545 122.676 4.869 RESID 143 (F): HA 4.508 4.508 4.346 0.162 RESID 143 (F): C 174.878 174.878 175.199 -0.321 RESID 143 (F): CA 59.002 59.002 60.240 -1.238 RESID 143 (F): CB 39.504 39.504 38.932 0.572 RESID 143 (F): H 9.406 9.406 8.306 1.100 RESID 144 (T): N 114.719 114.719 109.226 5.493 RESID 144 (T): HA 4.581 4.581 4.104 0.477 RESID 144 (T): CA 62.519 62.519 62.863 -0.344 RESID 144 (T): CB 70.241 70.241 68.919 1.322 RESID 144 (T): H 8.360 8.360 8.017 0.343 RESID 145 (V): HA 3.992 3.992 4.092 -0.100 RESID 145 (V): C 176.097 176.097 176.625 -0.528 RESID 145 (V): CA 62.742 62.742 64.255 -1.513 RESID 145 (V): CB 32.515 32.515 31.456 1.059 RESID 145 (V): H 8.856 8.856 8.332 0.524 RESID 146 (L): N 124.454 124.454 120.588 3.866 RESID 146 (L): HA 4.366 4.366 4.337 0.029 RESID 146 (L): C 176.924 176.924 176.940 -0.016 RESID 146 (L): CA 54.963 54.963 57.732 -2.769 RESID 146 (L): CB 42.438 42.438 41.916 0.521 RESID 146 (L): H 8.082 8.082 8.098 -0.016 RESID 147 (S): N 117.581 117.581 109.932 7.649 RESID 147 (S): HA 4.589 4.589 4.461 0.128 RESID 147 (S): C 173.419 173.419 174.280 -0.861 RESID 147 (S): CA 58.281 58.281 58.235 0.046 RESID 147 (S): CB 63.886 63.886 63.612 0.274 RESID 147 (S): H 8.216 8.216 7.761 0.455 N HA C CA CB H RESID 80 (T): 2.795 -0.023 -0.483 -0.666 0.266 0.070 RESID 81 (E): 1.344 -0.155 -1.628 -0.257 0.199 -0.207 RESID 82 (C): 6.484 0.478 0.045 -1.598 1.149 -0.082 RESID 83 (R): 4.022 0.478 -0.311 -0.491 0.382 0.425 RESID 84 (K): 3.607 ----- 0.495 -2.510 1.912 -0.212 RESID 85 (S): 0.387 0.202 -1.171 -0.332 0.766 0.231 RESID 86 (V): 3.280 0.379 ----- -2.020 3.053 -0.397 RESID 87 (P): ----- -0.353 -1.532 1.489 -0.698 ----- RESID 88 (C): -2.290 -0.069 0.066 -0.101 -0.615 -0.232 RESID 89 (G): 0.726 ----- 0.952 0.392 ----- 0.311 RESID 90 (W): 1.585 -0.116 -0.291 1.349 -1.583 0.708 RESID 91 (E): -2.078 0.070 -1.704 0.625 0.694 0.304 RESID 92 (R): 3.323 -0.448 -0.685 0.297 0.964 0.348 RESID 93 (V): 6.777 -0.225 -0.227 0.857 -0.330 1.037 RESID 94 (V): 4.236 -0.569 0.999 1.764 -1.383 0.137 RESID 95 (K): 2.869 0.037 -0.288 -0.802 1.326 0.235 RESID 96 (Q): 4.187 0.103 -0.035 -0.280 0.094 0.401 RESID 97 (R): 3.821 0.149 1.576 0.924 -0.524 1.104 RESID 98 (L): 0.190 0.269 0.402 0.150 1.718 0.478 RESID 99 (F): 0.107 0.240 -1.604 -0.322 1.883 0.568 RESID 100 (G): -5.104 ----- 1.517 -0.378 ----- 0.187 RESID 101 (K): 0.396 0.065 2.812 1.691 0.547 0.445 RESID 102 (T): 0.678 -0.019 -1.599 0.108 -0.060 1.421 RESID 103 (A): -0.616 -0.418 -0.012 0.293 -1.014 -0.725 RESID 104 (G): 3.577 ----- 1.011 -0.087 ----- 0.008 RESID 105 (R): -0.936 0.084 -0.858 0.882 -0.628 0.154 RESID 106 (F): -1.868 0.773 0.013 -0.369 1.998 0.306 RESID 107 (D): -6.715 -0.032 -1.088 -0.376 1.883 0.391 RESID 108 (V): 3.465 -0.316 0.799 0.763 -1.795 -0.003 RESID 109 (Y): 3.455 0.474 -0.460 -0.708 1.758 1.226 RESID 110 (F): 0.136 0.161 0.349 1.557 3.398 1.409 RESID 111 (I): -1.818 0.373 0.097 -0.232 -0.060 1.205 RESID 112 (S): 2.745 -1.445 ----- 0.197 0.803 1.303 RESID 113 (P): ----- 0.071 0.214 -0.103 0.066 ----- RESID 114 (Q): -3.724 0.166 -1.113 -0.148 0.271 -0.847 RESID 115 (G): 1.173 ----- 0.255 0.104 ----- -0.086 RESID 116 (L): 5.157 -0.272 -0.112 0.848 0.284 -0.209 RESID 117 (K): 1.536 0.861 0.686 0.484 -0.416 0.683 RESID 118 (F): 2.398 0.313 2.199 0.696 0.213 1.235 RESID 119 (R): -0.723 0.565 -0.655 -0.473 0.062 0.800 RESID 120 (S): -4.603 -0.459 -1.594 -0.890 1.241 -0.063 RESID 121 (K): -1.150 -0.530 0.716 0.251 -1.270 -0.252 RESID 122 (S): 1.203 -0.104 1.259 0.052 -0.489 0.813 RESID 123 (S): 0.079 0.317 1.663 0.411 0.426 0.351 RESID 124 (L): 3.643 0.039 0.348 0.919 0.982 0.317 RESID 125 (A): 0.802 -0.252 0.535 0.607 -0.294 0.958 RESID 126 (N): -2.087 -0.077 0.032 0.757 0.242 0.301 RESID 127 (Y): -1.153 0.069 0.218 -0.237 0.692 -0.255 RESID 128 (L): -0.236 0.203 0.656 -0.961 -0.892 0.471 RESID 129 (H): -1.037 0.266 0.171 -1.175 -0.588 0.523 RESID 130 (K): 0.836 0.083 -1.216 0.366 0.197 -0.067 RESID 131 (N): 0.968 0.107 -0.773 0.216 0.010 -0.430 RESID 132 (G): 0.511 ----- 0.622 1.157 ----- 0.389 RESID 133 (E): -2.028 -0.022 2.213 0.981 0.298 0.415 RESID 134 (T): -0.877 -0.102 -0.759 -0.441 0.554 0.219 RESID 135 (S): 0.507 0.239 -0.298 -1.321 0.642 0.157 RESID 136 (L): 2.233 0.286 -0.981 -1.159 2.138 0.282 RESID 137 (K): 0.862 ----- ----- -0.273 0.020 0.668 RESID 138 (P): ----- -0.250 -0.516 0.414 -0.480 ----- RESID 139 (E): -2.414 0.445 -0.343 0.878 -0.201 0.621 RESID 140 (D): 1.352 0.040 -1.648 -0.478 -0.351 0.070 RESID 141 (F): 2.215 -0.534 -0.141 1.113 0.405 0.525 RESID 142 (D): -1.947 0.387 0.691 0.766 -1.339 0.282 RESID 143 (F): 4.869 0.162 -0.321 -1.238 0.572 1.100 RESID 144 (T): 5.493 0.477 ----- -0.344 1.322 0.343 RESID 145 (V): ----- -0.100 -0.528 -1.513 1.059 0.524 RESID 146 (L): 3.866 0.029 -0.016 -2.769 0.521 -0.016 RESID 147 (S): 7.649 0.128 -0.861 0.046 0.274 0.455 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 64 Average Difference: -1.065 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 70 Average Difference: -0.088 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 65 Average Difference: 0.022 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 69 Average Difference: 0.009 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 64 Average Difference: -0.349 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 65 Average Difference: -0.351 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.301 0.659 RESID 79 (S): CA 58.539 58.539 59.801 -1.262 RESID 79 (S): CB 64.005 64.005 61.836 2.169 RESID 80 (T): N 115.664 115.664 114.353 1.311 RESID 80 (T): HA 4.389 4.389 4.007 0.382 RESID 80 (T): C 174.574 174.574 175.016 -0.442 RESID 80 (T): CA 62.123 62.123 62.972 -0.849 RESID 80 (T): CB 69.660 69.660 67.699 1.961 RESID 80 (T): H 8.340 8.340 8.050 0.290 RESID 81 (E): N 123.120 123.120 119.577 3.543 RESID 81 (E): HA 4.315 4.315 4.154 0.161 RESID 81 (E): C 176.123 176.123 176.486 -0.363 RESID 81 (E): CA 56.672 56.672 57.498 -0.826 RESID 81 (E): CB 30.260 30.260 29.133 1.127 RESID 81 (E): H 8.434 8.434 8.327 0.107 RESID 82 (C): N 120.924 120.924 121.465 -0.541 RESID 82 (C): HA 4.485 4.485 4.384 0.101 RESID 82 (C): C 174.341 174.341 174.396 -0.055 RESID 82 (C): CA 58.456 58.456 59.725 -1.269 RESID 82 (C): CB 27.989 27.989 27.377 0.612 RESID 82 (C): H 8.392 8.392 8.099 0.293 RESID 83 (R): N 124.156 124.156 125.524 -1.368 RESID 83 (R): HA 4.367 4.367 4.491 -0.124 RESID 83 (R): C 176.140 176.140 174.813 1.327 RESID 83 (R): CA 56.268 56.268 55.111 1.157 RESID 83 (R): CB 30.862 30.862 30.867 -0.006 RESID 83 (R): H 8.478 8.478 8.352 0.126 RESID 84 (K): N 122.766 122.766 121.398 1.368 RESID 84 (K): C 176.555 176.555 176.418 0.137 RESID 84 (K): CA 55.975 55.975 56.554 -0.579 RESID 84 (K): CB 33.334 33.334 32.631 0.703 RESID 84 (K): H 8.413 8.413 8.486 -0.073 RESID 85 (S): N 118.305 118.305 114.401 3.904 RESID 85 (S): HA 4.408 4.408 4.190 0.218 RESID 85 (S): C 173.669 173.669 173.946 -0.277 RESID 85 (S): CA 58.288 58.288 58.279 0.009 RESID 85 (S): CB 63.932 63.932 62.087 1.845 RESID 85 (S): H 8.440 8.440 8.322 0.118 RESID 86 (V): N 123.628 123.628 117.880 5.748 RESID 86 (V): HA 4.285 4.285 3.878 0.407 RESID 86 (V): CA 60.169 60.169 62.298 -2.129 RESID 86 (V): CB 33.380 33.380 31.028 2.352 RESID 86 (V): H 8.279 8.279 8.563 -0.284 RESID 87 (P): HA 4.201 4.201 4.493 -0.292 RESID 87 (P): C 175.673 175.673 177.271 -1.598 RESID 87 (P): CA 63.622 63.622 63.145 0.477 RESID 87 (P): CB 32.040 32.040 32.373 -0.333 RESID 88 (C): N 120.983 120.983 121.299 -0.316 RESID 88 (C): HA 4.244 4.244 4.342 -0.098 RESID 88 (C): C 176.345 176.345 176.551 -0.206 RESID 88 (C): CA 61.162 61.162 60.521 0.641 RESID 88 (C): CB 26.920 26.920 27.420 -0.500 RESID 88 (C): H 8.393 8.393 8.634 -0.241 RESID 89 (G): N 115.997 115.997 112.912 3.085 RESID 89 (G): C 174.168 174.168 173.237 0.931 RESID 89 (G): CA 45.450 45.450 45.018 0.432 RESID 89 (G): H 9.011 9.011 8.542 0.469 RESID 90 (W): N 121.603 121.603 120.376 1.227 RESID 90 (W): HA 4.972 4.972 4.990 -0.018 RESID 90 (W): C 175.327 175.327 175.863 -0.536 RESID 90 (W): CA 57.469 57.469 56.068 1.401 RESID 90 (W): CB 29.505 29.505 31.497 -1.992 RESID 90 (W): H 8.406 8.406 7.703 0.703 RESID 91 (E): N 119.691 119.691 120.903 -1.212 RESID 91 (E): HA 4.851 4.851 4.859 -0.008 RESID 91 (E): C 174.309 174.309 175.771 -1.462 RESID 91 (E): CA 55.065 55.065 54.864 0.201 RESID 91 (E): CB 33.413 33.413 33.887 -0.474 RESID 91 (E): H 8.963 8.963 8.519 0.444 RESID 92 (R): N 126.749 126.749 121.045 5.704 RESID 92 (R): HA 4.435 4.435 4.865 -0.430 RESID 92 (R): C 174.635 174.635 174.995 -0.360 RESID 92 (R): CA 54.831 54.831 55.100 -0.269 RESID 92 (R): CB 33.153 33.153 33.328 -0.175 RESID 92 (R): H 8.944 8.944 8.563 0.381 RESID 93 (V): N 130.450 130.450 123.746 6.704 RESID 93 (V): HA 4.129 4.129 4.323 -0.194 RESID 93 (V): C 173.391 173.391 173.577 -0.186 RESID 93 (V): CA 61.554 61.554 60.560 0.994 RESID 93 (V): CB 34.326 34.326 36.042 -1.716 RESID 93 (V): H 9.096 9.096 8.454 0.642 RESID 94 (V): N 125.534 125.534 120.689 4.845 RESID 94 (V): HA 4.655 4.655 4.696 -0.041 RESID 94 (V): C 175.830 175.830 174.423 1.407 RESID 94 (V): CA 61.295 61.295 58.475 2.820 RESID 94 (V): CB 33.064 33.064 33.492 -0.428 RESID 94 (V): H 8.341 8.341 8.107 0.234 RESID 95 (K): N 128.357 128.357 125.795 2.562 RESID 95 (K): HA 4.884 4.884 4.689 0.195 RESID 95 (K): C 175.169 175.169 175.331 -0.162 RESID 95 (K): CA 54.736 54.736 55.005 -0.269 RESID 95 (K): CB 36.190 36.190 35.406 0.784 RESID 95 (K): H 9.158 9.158 8.949 0.209 RESID 96 (Q): N 128.341 128.341 123.486 4.855 RESID 96 (Q): HA 4.470 4.470 4.520 -0.050 RESID 96 (Q): C 175.665 175.665 176.081 -0.416 RESID 96 (Q): CA 54.807 54.807 54.356 0.451 RESID 96 (Q): CB 30.119 30.119 31.171 -1.052 RESID 96 (Q): H 8.943 8.943 8.519 0.424 RESID 97 (R): N 127.147 127.147 123.682 3.465 RESID 97 (R): HA 4.439 4.439 4.432 0.007 RESID 97 (R): C 178.214 178.214 175.900 2.314 RESID 97 (R): CA 57.719 57.719 55.955 1.764 RESID 97 (R): CB 30.325 30.325 30.518 -0.193 RESID 97 (R): H 9.117 9.117 8.193 0.924 RESID 98 (L): N 125.934 125.934 123.951 1.983 RESID 98 (L): HA 4.342 4.342 4.109 0.233 RESID 98 (L): C 176.647 176.647 175.342 1.305 RESID 98 (L): CA 55.683 55.683 54.273 1.410 RESID 98 (L): CB 44.063 44.063 41.928 2.135 RESID 98 (L): H 9.054 9.054 8.712 0.342 RESID 99 (F): N 119.325 119.325 118.622 0.703 RESID 99 (F): HA 4.951 4.951 4.632 0.319 RESID 99 (F): C 173.854 173.854 175.133 -1.279 RESID 99 (F): CA 56.704 56.704 57.047 -0.343 RESID 99 (F): CB 42.755 42.755 41.170 1.585 RESID 99 (F): H 8.245 8.245 7.539 0.706 RESID 100 (G): N 104.714 104.714 109.306 -4.592 RESID 100 (G): C 176.173 176.173 174.939 1.234 RESID 100 (G): CA 44.124 44.124 44.420 -0.296 RESID 100 (G): H 8.111 8.111 8.044 0.067 RESID 101 (K): N 122.597 122.597 121.383 1.214 RESID 101 (K): HA 4.112 4.112 4.077 0.035 RESID 101 (K): C 179.615 179.615 177.125 2.490 RESID 101 (K): CA 59.670 59.670 58.332 1.338 RESID 101 (K): CB 32.774 32.774 32.445 0.329 RESID 101 (K): H 9.134 9.134 8.641 0.493 RESID 102 (T): N 108.650 108.650 109.217 -0.567 RESID 102 (T): HA 4.339 4.339 4.269 0.070 RESID 102 (T): C 172.966 172.966 174.141 -1.175 RESID 102 (T): CA 61.304 61.304 61.663 -0.359 RESID 102 (T): CB 68.948 68.948 68.133 0.815 RESID 102 (T): H 8.982 8.982 7.713 1.269 RESID 103 (A): N 123.171 123.171 123.693 -0.522 RESID 103 (A): HA 3.367 3.367 3.867 -0.500 RESID 103 (A): C 178.082 178.082 177.429 0.653 RESID 103 (A): CA 54.115 54.115 53.616 0.499 RESID 103 (A): CB 17.941 17.941 18.604 -0.663 RESID 103 (A): H 6.932 6.932 7.620 -0.688 RESID 104 (G): N 111.443 111.443 110.694 0.749 RESID 104 (G): C 175.274 175.274 174.593 0.681 RESID 104 (G): CA 44.484 44.484 44.544 -0.060 RESID 104 (G): H 8.545 8.545 7.849 0.696 RESID 105 (R): N 119.647 119.647 121.592 -1.945 RESID 105 (R): HA 4.417 4.417 4.285 0.132 RESID 105 (R): C 174.184 174.184 175.020 -0.836 RESID 105 (R): CA 56.744 56.744 56.171 0.573 RESID 105 (R): CB 30.741 30.741 31.034 -0.293 RESID 105 (R): H 7.646 7.646 7.489 0.157 RESID 106 (F): N 117.619 117.619 118.666 -1.047 RESID 106 (F): HA 5.423 5.423 5.314 0.109 RESID 106 (F): C 175.443 175.443 176.149 -0.706 RESID 106 (F): CA 57.188 57.188 57.140 0.048 RESID 106 (F): CB 42.528 42.528 41.347 1.181 RESID 106 (F): H 8.745 8.745 8.296 0.449 RESID 107 (D): N 119.340 119.340 125.130 -5.790 RESID 107 (D): HA 5.178 5.178 5.138 0.040 RESID 107 (D): C 173.615 173.615 174.341 -0.726 RESID 107 (D): CA 53.703 53.703 53.743 -0.040 RESID 107 (D): CB 45.290 45.290 44.045 1.245 RESID 107 (D): H 8.858 8.858 8.495 0.362 RESID 108 (V): N 121.639 121.639 118.742 2.897 RESID 108 (V): HA 4.913 4.913 4.855 0.058 RESID 108 (V): C 174.762 174.762 173.738 1.024 RESID 108 (V): CA 60.832 60.832 59.729 1.103 RESID 108 (V): CB 33.939 33.939 35.166 -1.227 RESID 108 (V): H 8.550 8.550 8.420 0.130 RESID 109 (Y): N 121.685 121.685 117.656 4.029 RESID 109 (Y): HA 5.419 5.419 4.837 0.582 RESID 109 (Y): C 173.430 173.430 173.424 0.006 RESID 109 (Y): CA 55.460 55.460 56.025 -0.565 RESID 109 (Y): CB 42.041 42.041 40.113 1.928 RESID 109 (Y): H 8.894 8.894 7.767 1.127 RESID 110 (F): N 117.355 117.355 118.828 -1.473 RESID 110 (F): HA 5.845 5.845 5.190 0.655 RESID 110 (F): C 175.425 175.425 175.902 -0.477 RESID 110 (F): CA 56.697 56.697 56.796 -0.099 RESID 110 (F): CB 44.118 44.118 40.143 3.975 RESID 110 (F): H 8.898 8.898 8.746 0.152 RESID 111 (I): N 121.807 121.807 122.215 -0.408 RESID 111 (I): HA 5.230 5.230 4.777 0.453 RESID 111 (I): C 176.355 176.355 176.314 0.041 RESID 111 (I): CA 59.979 59.979 60.801 -0.822 RESID 111 (I): CB 39.901 39.901 40.624 -0.723 RESID 111 (I): H 9.660 9.660 9.117 0.543 RESID 112 (S): N 126.063 126.063 119.344 6.719 RESID 112 (S): HA 3.051 3.051 5.131 -2.080 RESID 112 (S): CA 56.697 56.697 55.373 1.324 RESID 112 (S): CB 63.153 63.153 64.359 -1.206 RESID 112 (S): H 9.416 9.416 8.720 0.696 RESID 113 (P): HA 4.259 4.259 4.285 -0.026 RESID 113 (P): C 177.214 177.214 177.746 -0.532 RESID 113 (P): CA 64.914 64.914 64.906 0.008 RESID 113 (P): CB 31.428 31.428 31.787 -0.359 RESID 114 (Q): N 112.298 112.298 116.053 -3.755 RESID 114 (Q): HA 4.383 4.383 4.339 0.044 RESID 114 (Q): C 175.990 175.990 176.636 -0.646 RESID 114 (Q): CA 55.814 55.814 55.873 -0.059 RESID 114 (Q): CB 28.649 28.649 29.131 -0.482 RESID 114 (Q): H 7.175 7.175 8.088 -0.913 RESID 115 (G): N 108.911 108.911 107.157 1.754 RESID 115 (G): C 174.162 174.162 173.911 0.251 RESID 115 (G): CA 45.319 45.319 44.841 0.478 RESID 115 (G): H 8.150 8.150 7.923 0.227 RESID 116 (L): N 121.038 121.038 121.816 -0.778 RESID 116 (L): HA 4.182 4.182 4.186 -0.004 RESID 116 (L): C 175.187 175.187 175.633 -0.446 RESID 116 (L): CA 54.772 54.772 54.495 0.277 RESID 116 (L): CB 42.543 42.543 42.527 0.016 RESID 116 (L): H 7.166 7.166 7.353 -0.187 RESID 117 (K): N 121.584 121.584 119.941 1.643 RESID 117 (K): HA 5.269 5.269 4.507 0.762 RESID 117 (K): C 175.984 175.984 175.175 0.809 RESID 117 (K): CA 55.433 55.433 54.583 0.850 RESID 117 (K): CB 34.563 34.563 35.436 -0.873 RESID 117 (K): H 8.238 8.238 7.660 0.578 RESID 118 (F): N 121.828 121.828 120.113 1.715 RESID 118 (F): HA 4.912 4.912 4.811 0.101 RESID 118 (F): C 176.449 176.449 174.282 2.167 RESID 118 (F): CA 58.006 58.006 57.106 0.900 RESID 118 (F): CB 42.968 42.968 42.485 0.483 RESID 118 (F): H 9.639 9.639 7.990 1.649 RESID 119 (R): N 119.546 119.546 119.397 0.149 RESID 119 (R): HA 5.111 5.111 4.826 0.285 RESID 119 (R): C 174.704 174.704 175.143 -0.439 RESID 119 (R): CA 55.171 55.171 56.195 -1.024 RESID 119 (R): CB 31.820 31.820 31.416 0.404 RESID 119 (R): H 9.589 9.589 8.833 0.756 RESID 120 (S): N 110.737 110.737 115.817 -5.080 RESID 120 (S): HA 4.341 4.341 4.842 -0.501 RESID 120 (S): C 172.793 172.793 174.232 -1.439 RESID 120 (S): CA 56.032 56.032 57.008 -0.976 RESID 120 (S): CB 66.492 66.492 66.736 -0.244 RESID 120 (S): H 7.625 7.625 7.928 -0.303 RESID 121 (K): N 125.451 125.451 122.017 3.434 RESID 121 (K): HA 3.634 3.634 3.535 0.099 RESID 121 (K): C 178.826 178.826 178.085 0.741 RESID 121 (K): CA 59.635 59.635 58.587 1.048 RESID 121 (K): CB 31.154 31.154 31.689 -0.535 RESID 121 (K): H 8.816 8.816 8.632 0.184 RESID 122 (S): N 115.374 115.374 115.307 0.067 RESID 122 (S): HA 4.136 4.136 4.107 0.029 RESID 122 (S): C 177.427 177.427 176.553 0.874 RESID 122 (S): CA 61.492 61.492 61.203 0.289 RESID 122 (S): CB 62.342 62.342 62.607 -0.265 RESID 122 (S): H 8.834 8.834 8.004 0.830 RESID 123 (S): N 118.263 118.263 119.310 -1.047 RESID 123 (S): HA 4.418 4.418 4.045 0.373 RESID 123 (S): C 178.017 178.017 176.179 1.838 RESID 123 (S): CA 61.540 61.540 61.679 -0.140 RESID 123 (S): CB 62.967 62.967 63.048 -0.081 RESID 123 (S): H 8.043 8.043 7.564 0.479 RESID 124 (L): N 126.780 126.780 121.624 5.156 RESID 124 (L): HA 3.648 3.648 3.412 0.236 RESID 124 (L): C 177.987 177.987 177.622 0.365 RESID 124 (L): CA 58.263 58.263 57.435 0.828 RESID 124 (L): CB 42.301 42.301 41.232 1.069 RESID 124 (L): H 7.686 7.686 7.253 0.433 RESID 125 (A): N 121.665 121.665 120.496 1.169 RESID 125 (A): HA 3.690 3.690 3.863 -0.173 RESID 125 (A): C 180.032 180.032 179.536 0.496 RESID 125 (A): CA 55.687 55.687 55.121 0.566 RESID 125 (A): CB 17.880 17.880 18.196 -0.316 RESID 125 (A): H 8.912 8.912 7.969 0.943 RESID 126 (N): N 115.720 115.720 117.571 -1.851 RESID 126 (N): HA 4.493 4.493 4.590 -0.097 RESID 126 (N): C 177.174 177.174 177.254 -0.080 RESID 126 (N): CA 56.371 56.371 55.387 0.984 RESID 126 (N): CB 38.523 38.523 38.426 0.097 RESID 126 (N): H 7.963 7.963 7.864 0.099 RESID 127 (Y): N 121.605 121.605 122.893 -1.288 RESID 127 (Y): HA 4.289 4.289 4.170 0.119 RESID 127 (Y): C 177.895 177.895 177.502 0.393 RESID 127 (Y): CA 61.576 61.576 61.858 -0.282 RESID 127 (Y): CB 39.051 39.051 38.261 0.790 RESID 127 (Y): H 7.746 7.746 8.332 -0.586 RESID 128 (L): N 119.365 119.365 118.441 0.924 RESID 128 (L): HA 3.798 3.798 3.543 0.255 RESID 128 (L): C 179.418 179.418 178.855 0.563 RESID 128 (L): CA 57.736 57.736 58.024 -0.288 RESID 128 (L): CB 40.893 40.893 41.515 -0.622 RESID 128 (L): H 8.600 8.600 8.381 0.219 RESID 129 (H): N 115.982 115.982 117.273 -1.291 RESID 129 (H): HA 4.514 4.514 4.175 0.339 RESID 129 (H): C 178.014 178.014 177.299 0.715 RESID 129 (H): CA 58.078 58.078 59.106 -1.028 RESID 129 (H): CB 29.346 29.346 29.755 -0.409 RESID 129 (H): H 8.041 8.041 7.638 0.403 RESID 130 (K): N 119.804 119.804 118.749 1.055 RESID 130 (K): HA 4.082 4.082 3.924 0.158 RESID 130 (K): C 177.320 177.320 178.487 -1.167 RESID 130 (K): CA 58.361 58.361 58.643 -0.282 RESID 130 (K): CB 32.570 32.570 32.415 0.155 RESID 130 (K): H 8.136 8.136 7.942 0.194 RESID 131 (N): N 115.918 115.918 115.407 0.511 RESID 131 (N): HA 4.656 4.656 4.562 0.094 RESID 131 (N): C 175.335 175.335 175.703 -0.368 RESID 131 (N): CA 53.590 53.590 53.430 0.160 RESID 131 (N): CB 39.280 39.280 38.626 0.654 RESID 131 (N): H 7.663 7.663 7.800 -0.137 RESID 132 (G): N 108.472 108.472 105.670 2.802 RESID 132 (G): C 174.647 174.647 174.249 0.398 RESID 132 (G): CA 46.329 46.329 45.177 1.152 RESID 132 (G): H 7.854 7.854 7.120 0.734 RESID 133 (E): N 120.028 120.028 121.879 -1.851 RESID 133 (E): HA 4.360 4.360 4.395 -0.035 RESID 133 (E): C 177.324 177.324 175.518 1.806 RESID 133 (E): CA 56.712 56.712 56.267 0.445 RESID 133 (E): CB 29.889 29.889 30.012 -0.122 RESID 133 (E): H 8.142 8.142 7.636 0.506 RESID 134 (T): N 114.986 114.986 115.757 -0.771 RESID 134 (T): HA 4.362 4.362 4.567 -0.205 RESID 134 (T): C 174.926 174.926 175.362 -0.436 RESID 134 (T): CA 62.028 62.028 61.401 0.627 RESID 134 (T): CB 69.927 69.927 69.651 0.276 RESID 134 (T): H 8.363 8.363 8.326 0.036 RESID 135 (S): N 118.353 118.353 117.751 0.602 RESID 135 (S): HA 4.530 4.530 4.316 0.214 RESID 135 (S): C 174.284 174.284 174.327 -0.043 RESID 135 (S): CA 59.506 59.506 60.998 -1.492 RESID 135 (S): CB 63.812 63.812 63.262 0.550 RESID 135 (S): H 8.580 8.580 8.347 0.233 RESID 136 (L): N 122.995 122.995 119.383 3.612 RESID 136 (L): HA 4.456 4.456 4.238 0.218 RESID 136 (L): C 175.105 175.105 175.086 0.019 RESID 136 (L): CA 54.521 54.521 55.421 -0.900 RESID 136 (L): CB 44.476 44.476 43.178 1.298 RESID 136 (L): H 8.048 8.048 7.946 0.102 RESID 137 (K): N 121.086 121.086 119.200 1.886 RESID 137 (K): CA 53.066 53.066 53.162 -0.096 RESID 137 (K): CB 33.201 33.201 32.412 0.789 RESID 137 (K): H 8.786 8.786 7.992 0.794 RESID 138 (P): HA 3.956 3.956 4.096 -0.140 RESID 138 (P): C 177.652 177.652 176.934 0.718 RESID 138 (P): CA 66.037 66.037 64.927 1.111 RESID 138 (P): CB 31.469 31.469 31.763 -0.294 RESID 139 (E): N 113.380 113.380 114.894 -1.514 RESID 139 (E): HA 4.145 4.145 4.531 -0.386 RESID 139 (E): C 176.688 176.688 176.153 0.535 RESID 139 (E): CA 58.771 58.771 56.762 2.009 RESID 139 (E): CB 28.534 28.534 29.104 -0.570 RESID 139 (E): H 8.889 8.889 8.270 0.619 RESID 140 (D): N 119.519 119.519 120.623 -1.104 RESID 140 (D): HA 4.304 4.304 4.394 -0.090 RESID 140 (D): C 174.537 174.537 175.690 -1.153 RESID 140 (D): CA 55.908 55.908 55.544 0.364 RESID 140 (D): CB 40.873 40.873 41.165 -0.292 RESID 140 (D): H 8.027 8.027 8.390 -0.363 RESID 141 (F): N 118.825 118.825 117.411 1.414 RESID 141 (F): HA 3.867 3.867 3.773 0.094 RESID 141 (F): C 173.522 173.522 174.511 -0.989 RESID 141 (F): CA 57.268 57.268 56.265 1.003 RESID 141 (F): CB 39.479 39.479 38.446 1.033 RESID 141 (F): H 7.539 7.539 7.633 -0.094 RESID 142 (D): N 122.733 122.733 125.540 -2.807 RESID 142 (D): HA 4.882 4.882 4.181 0.701 RESID 142 (D): C 176.424 176.424 175.347 1.077 RESID 142 (D): CA 53.623 53.623 51.873 1.750 RESID 142 (D): CB 41.683 41.683 43.017 -1.334 RESID 142 (D): H 8.546 8.546 7.982 0.564 RESID 143 (F): N 127.545 127.545 125.561 1.984 RESID 143 (F): HA 4.508 4.508 4.625 -0.117 RESID 143 (F): C 174.878 174.878 176.231 -1.353 RESID 143 (F): CA 59.002 59.002 57.060 1.942 RESID 143 (F): CB 39.504 39.504 37.532 1.972 RESID 143 (F): H 9.406 9.406 8.273 1.133 RESID 144 (T): N 114.719 114.719 113.339 1.380 RESID 144 (T): HA 4.581 4.581 4.457 0.124 RESID 144 (T): CA 62.519 62.519 62.031 0.488 RESID 144 (T): CB 70.241 70.241 70.635 -0.395 RESID 144 (T): H 8.360 8.360 8.759 -0.399 RESID 145 (V): HA 3.992 3.992 4.266 -0.274 RESID 145 (V): C 176.097 176.097 176.271 -0.174 RESID 145 (V): CA 62.742 62.742 62.590 0.152 RESID 145 (V): CB 32.515 32.515 32.163 0.352 RESID 145 (V): H 8.856 8.856 8.284 0.572 RESID 146 (L): N 124.454 124.454 117.785 6.669 RESID 146 (L): HA 4.366 4.366 4.763 -0.397 RESID 146 (L): C 176.924 176.924 176.951 -0.027 RESID 146 (L): CA 54.963 54.963 54.978 -0.015 RESID 146 (L): CB 42.438 42.438 41.597 0.841 RESID 146 (L): H 8.082 8.082 7.873 0.209 RESID 147 (S): N 117.581 117.581 116.556 1.025 RESID 147 (S): HA 4.589 4.589 4.387 0.202 RESID 147 (S): C 173.419 173.419 174.009 -0.590 RESID 147 (S): CA 58.281 58.281 59.760 -1.479 RESID 147 (S): CB 63.886 63.886 63.449 0.437 RESID 147 (S): H 8.216 8.216 7.823 0.393 N HA C CA CB H RESID 80 (T): 1.311 0.382 -0.442 -0.849 1.961 0.290 RESID 81 (E): 3.543 0.161 -0.363 -0.826 1.127 0.107 RESID 82 (C): -0.541 0.101 -0.055 -1.269 0.612 0.293 RESID 83 (R): -1.368 -0.124 1.327 1.157 -0.006 0.126 RESID 84 (K): 1.368 ----- 0.137 -0.579 0.703 -0.073 RESID 85 (S): 3.904 0.218 -0.277 0.009 1.845 0.118 RESID 86 (V): 5.748 0.407 ----- -2.129 2.352 -0.284 RESID 87 (P): ----- -0.292 -1.598 0.477 -0.333 ----- RESID 88 (C): -0.316 -0.098 -0.206 0.641 -0.500 -0.241 RESID 89 (G): 3.085 ----- 0.931 0.432 ----- 0.469 RESID 90 (W): 1.227 -0.018 -0.536 1.401 -1.992 0.703 RESID 91 (E): -1.212 -0.008 -1.462 0.201 -0.474 0.444 RESID 92 (R): 5.704 -0.430 -0.360 -0.269 -0.175 0.381 RESID 93 (V): 6.704 -0.194 -0.186 0.994 -1.716 0.642 RESID 94 (V): 4.845 -0.041 1.407 2.820 -0.428 0.234 RESID 95 (K): 2.562 0.195 -0.162 -0.269 0.784 0.209 RESID 96 (Q): 4.855 -0.050 -0.416 0.451 -1.052 0.424 RESID 97 (R): 3.465 0.007 2.314 1.764 -0.193 0.924 RESID 98 (L): 1.983 0.233 1.305 1.410 2.135 0.342 RESID 99 (F): 0.703 0.319 -1.279 -0.343 1.585 0.706 RESID 100 (G): -4.592 ----- 1.234 -0.296 ----- 0.067 RESID 101 (K): 1.214 0.035 2.490 1.338 0.329 0.493 RESID 102 (T): -0.567 0.070 -1.175 -0.359 0.815 1.269 RESID 103 (A): -0.522 -0.500 0.653 0.499 -0.663 -0.688 RESID 104 (G): 0.749 ----- 0.681 -0.060 ----- 0.696 RESID 105 (R): -1.945 0.132 -0.836 0.573 -0.293 0.157 RESID 106 (F): -1.047 0.109 -0.706 0.048 1.181 0.449 RESID 107 (D): -5.790 0.040 -0.726 -0.040 1.245 0.362 RESID 108 (V): 2.897 0.058 1.024 1.103 -1.227 0.130 RESID 109 (Y): 4.029 0.582 0.006 -0.565 1.928 1.127 RESID 110 (F): -1.473 0.655 -0.477 -0.099 3.975 0.152 RESID 111 (I): -0.408 0.453 0.041 -0.822 -0.723 0.543 RESID 112 (S): 6.719 -2.080 ----- 1.324 -1.206 0.696 RESID 113 (P): ----- -0.026 -0.532 0.008 -0.359 ----- RESID 114 (Q): -3.755 0.044 -0.646 -0.059 -0.482 -0.913 RESID 115 (G): 1.754 ----- 0.251 0.478 ----- 0.227 RESID 116 (L): -0.778 -0.004 -0.446 0.277 0.016 -0.187 RESID 117 (K): 1.643 0.762 0.809 0.850 -0.873 0.578 RESID 118 (F): 1.715 0.101 2.167 0.900 0.483 1.649 RESID 119 (R): 0.149 0.285 -0.439 -1.024 0.404 0.756 RESID 120 (S): -5.080 -0.501 -1.439 -0.976 -0.244 -0.303 RESID 121 (K): 3.434 0.099 0.741 1.048 -0.535 0.184 RESID 122 (S): 0.067 0.029 0.874 0.289 -0.265 0.830 RESID 123 (S): -1.047 0.373 1.838 -0.140 -0.081 0.479 RESID 124 (L): 5.156 0.236 0.365 0.828 1.069 0.433 RESID 125 (A): 1.169 -0.173 0.496 0.566 -0.316 0.943 RESID 126 (N): -1.851 -0.097 -0.080 0.984 0.097 0.099 RESID 127 (Y): -1.288 0.119 0.393 -0.282 0.790 -0.586 RESID 128 (L): 0.924 0.255 0.563 -0.288 -0.622 0.219 RESID 129 (H): -1.291 0.339 0.715 -1.028 -0.409 0.403 RESID 130 (K): 1.055 0.158 -1.167 -0.282 0.155 0.194 RESID 131 (N): 0.511 0.094 -0.368 0.160 0.654 -0.137 RESID 132 (G): 2.802 ----- 0.398 1.152 ----- 0.734 RESID 133 (E): -1.851 -0.035 1.806 0.445 -0.122 0.506 RESID 134 (T): -0.771 -0.205 -0.436 0.627 0.276 0.036 RESID 135 (S): 0.602 0.214 -0.043 -1.492 0.550 0.233 RESID 136 (L): 3.612 0.218 0.019 -0.900 1.298 0.102 RESID 137 (K): 1.886 ----- ----- -0.096 0.789 0.794 RESID 138 (P): ----- -0.140 0.718 1.111 -0.294 ----- RESID 139 (E): -1.514 -0.386 0.535 2.009 -0.570 0.619 RESID 140 (D): -1.104 -0.090 -1.153 0.364 -0.292 -0.363 RESID 141 (F): 1.414 0.094 -0.989 1.003 1.033 -0.094 RESID 142 (D): -2.807 0.701 1.077 1.750 -1.334 0.564 RESID 143 (F): 1.984 -0.117 -1.353 1.942 1.972 1.133 RESID 144 (T): 1.380 0.124 ----- 0.488 -0.395 -0.399 RESID 145 (V): ----- -0.274 -0.174 0.152 0.352 0.572 RESID 146 (L): 6.669 -0.397 -0.027 -0.015 0.841 0.209 RESID 147 (S): 1.025 0.202 -0.590 -1.479 0.437 0.393 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 64 Average Difference: -0.979 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 70 Average Difference: -0.085 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 65 Average Difference: -0.105 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 69 Average Difference: -0.232 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 64 Average Difference: -0.278 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 65 Average Difference: -0.326 +/- 0.460 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.734 -0.774 RESID 79 (S): CA 58.539 58.539 59.652 -1.113 RESID 79 (S): CB 64.005 64.005 62.874 1.131 RESID 80 (T): N 115.664 115.664 116.213 -0.549 RESID 80 (T): HA 4.389 4.389 4.348 0.041 RESID 80 (T): C 174.574 174.574 173.193 1.381 RESID 80 (T): CA 62.123 62.123 61.463 0.660 RESID 80 (T): CB 69.660 69.660 69.696 -0.036 RESID 80 (T): H 8.340 8.340 7.841 0.499 RESID 81 (E): N 123.120 123.120 120.139 2.981 RESID 81 (E): HA 4.315 4.315 4.407 -0.092 RESID 81 (E): C 176.123 176.123 176.386 -0.263 RESID 81 (E): CA 56.672 56.672 55.723 0.949 RESID 81 (E): CB 30.260 30.260 30.406 -0.146 RESID 81 (E): H 8.434 8.434 8.296 0.138 RESID 82 (C): N 120.924 120.924 119.231 1.693 RESID 82 (C): HA 4.485 4.485 4.483 0.002 RESID 82 (C): C 174.341 174.341 174.995 -0.654 RESID 82 (C): CA 58.456 58.456 57.889 0.567 RESID 82 (C): CB 27.989 27.989 28.292 -0.303 RESID 82 (C): H 8.392 8.392 8.629 -0.237 RESID 83 (R): N 124.156 124.156 122.772 1.384 RESID 83 (R): HA 4.367 4.367 4.169 0.198 RESID 83 (R): C 176.140 176.140 175.416 0.724 RESID 83 (R): CA 56.268 56.268 56.478 -0.210 RESID 83 (R): CB 30.862 30.862 29.584 1.278 RESID 83 (R): H 8.478 8.478 8.004 0.474 RESID 84 (K): N 122.766 122.766 126.756 -3.990 RESID 84 (K): C 176.555 176.555 175.725 0.830 RESID 84 (K): CA 55.975 55.975 55.152 0.823 RESID 84 (K): CB 33.334 33.334 33.585 -0.251 RESID 84 (K): H 8.413 8.413 8.461 -0.048 RESID 85 (S): N 118.305 118.305 117.916 0.389 RESID 85 (S): HA 4.408 4.408 4.094 0.314 RESID 85 (S): C 173.669 173.669 173.810 -0.141 RESID 85 (S): CA 58.288 58.288 58.847 -0.559 RESID 85 (S): CB 63.932 63.932 63.294 0.638 RESID 85 (S): H 8.440 8.440 8.569 -0.129 RESID 86 (V): N 123.628 123.628 116.603 7.025 RESID 86 (V): HA 4.285 4.285 3.908 0.377 RESID 86 (V): CA 60.169 60.169 62.763 -2.594 RESID 86 (V): CB 33.380 33.380 30.953 2.427 RESID 86 (V): H 8.279 8.279 8.631 -0.352 RESID 87 (P): HA 4.201 4.201 4.481 -0.280 RESID 87 (P): C 175.673 175.673 176.983 -1.310 RESID 87 (P): CA 63.622 63.622 62.427 1.195 RESID 87 (P): CB 32.040 32.040 32.699 -0.659 RESID 88 (C): N 120.983 120.983 120.963 0.020 RESID 88 (C): HA 4.244 4.244 4.079 0.165 RESID 88 (C): C 176.345 176.345 176.636 -0.291 RESID 88 (C): CA 61.162 61.162 61.178 -0.016 RESID 88 (C): CB 26.920 26.920 28.621 -1.701 RESID 88 (C): H 8.393 8.393 8.544 -0.151 RESID 89 (G): N 115.997 115.997 116.948 -0.951 RESID 89 (G): C 174.168 174.168 172.972 1.196 RESID 89 (G): CA 45.450 45.450 45.223 0.227 RESID 89 (G): H 9.011 9.011 8.852 0.159 RESID 90 (W): N 121.603 121.603 120.154 1.449 RESID 90 (W): HA 4.972 4.972 5.615 -0.643 RESID 90 (W): C 175.327 175.327 175.912 -0.585 RESID 90 (W): CA 57.469 57.469 55.932 1.537 RESID 90 (W): CB 29.505 29.505 32.001 -2.495 RESID 90 (W): H 8.406 8.406 7.722 0.684 RESID 91 (E): N 119.691 119.691 121.329 -1.638 RESID 91 (E): HA 4.851 4.851 4.850 0.001 RESID 91 (E): C 174.309 174.309 175.197 -0.888 RESID 91 (E): CA 55.065 55.065 54.522 0.543 RESID 91 (E): CB 33.413 33.413 33.661 -0.248 RESID 91 (E): H 8.963 8.963 8.644 0.319 RESID 92 (R): N 126.749 126.749 122.674 4.075 RESID 92 (R): HA 4.435 4.435 4.602 -0.167 RESID 92 (R): C 174.635 174.635 174.961 -0.326 RESID 92 (R): CA 54.831 54.831 54.514 0.317 RESID 92 (R): CB 33.153 33.153 32.008 1.145 RESID 92 (R): H 8.944 8.944 8.435 0.509 RESID 93 (V): N 130.450 130.450 123.798 6.652 RESID 93 (V): HA 4.129 4.129 4.247 -0.118 RESID 93 (V): C 173.391 173.391 173.552 -0.161 RESID 93 (V): CA 61.554 61.554 60.698 0.856 RESID 93 (V): CB 34.326 34.326 35.364 -1.038 RESID 93 (V): H 9.096 9.096 7.766 1.330 RESID 94 (V): N 125.534 125.534 122.126 3.408 RESID 94 (V): HA 4.655 4.655 5.094 -0.439 RESID 94 (V): C 175.830 175.830 174.946 0.884 RESID 94 (V): CA 61.295 61.295 58.853 2.442 RESID 94 (V): CB 33.064 33.064 33.657 -0.593 RESID 94 (V): H 8.341 8.341 8.191 0.150 RESID 95 (K): N 128.357 128.357 125.885 2.472 RESID 95 (K): HA 4.884 4.884 4.724 0.160 RESID 95 (K): C 175.169 175.169 175.312 -0.143 RESID 95 (K): CA 54.736 54.736 55.226 -0.490 RESID 95 (K): CB 36.190 36.190 35.615 0.575 RESID 95 (K): H 9.158 9.158 8.957 0.201 RESID 96 (Q): N 128.341 128.341 125.609 2.732 RESID 96 (Q): HA 4.470 4.470 4.266 0.204 RESID 96 (Q): C 175.665 175.665 175.791 -0.126 RESID 96 (Q): CA 54.807 54.807 56.311 -1.504 RESID 96 (Q): CB 30.119 30.119 29.473 0.646 RESID 96 (Q): H 8.943 8.943 8.757 0.186 RESID 97 (R): N 127.147 127.147 126.867 0.280 RESID 97 (R): HA 4.439 4.439 4.394 0.045 RESID 97 (R): C 178.214 178.214 174.698 3.516 RESID 97 (R): CA 57.719 57.719 56.065 1.654 RESID 97 (R): CB 30.325 30.325 31.612 -1.287 RESID 97 (R): H 9.117 9.117 8.743 0.374 RESID 98 (L): N 125.934 125.934 127.300 -1.366 RESID 98 (L): HA 4.342 4.342 4.445 -0.103 RESID 98 (L): C 176.647 176.647 175.343 1.304 RESID 98 (L): CA 55.683 55.683 54.508 1.175 RESID 98 (L): CB 44.063 44.063 40.783 3.280 RESID 98 (L): H 9.054 9.054 8.408 0.646 RESID 99 (F): N 119.325 119.325 123.130 -3.805 RESID 99 (F): HA 4.951 4.951 4.707 0.244 RESID 99 (F): C 173.854 173.854 175.591 -1.737 RESID 99 (F): CA 56.704 56.704 58.093 -1.389 RESID 99 (F): CB 42.755 42.755 40.380 2.374 RESID 99 (F): H 8.245 8.245 8.395 -0.150 RESID 100 (G): N 104.714 104.714 107.920 -3.206 RESID 100 (G): C 176.173 176.173 174.511 1.662 RESID 100 (G): CA 44.124 44.124 45.792 -1.668 RESID 100 (G): H 8.111 8.111 8.403 -0.292 RESID 101 (K): N 122.597 122.597 121.364 1.233 RESID 101 (K): HA 4.112 4.112 4.274 -0.163 RESID 101 (K): C 179.615 179.615 177.950 1.665 RESID 101 (K): CA 59.670 59.670 58.157 1.514 RESID 101 (K): CB 32.774 32.774 32.108 0.666 RESID 101 (K): H 9.134 9.134 8.219 0.915 RESID 102 (T): N 108.650 108.650 109.218 -0.568 RESID 102 (T): HA 4.339 4.339 4.367 -0.028 RESID 102 (T): C 172.966 172.966 174.316 -1.350 RESID 102 (T): CA 61.304 61.304 61.567 -0.263 RESID 102 (T): CB 68.948 68.948 69.607 -0.659 RESID 102 (T): H 8.982 8.982 7.834 1.148 RESID 103 (A): N 123.171 123.171 124.572 -1.401 RESID 103 (A): HA 3.367 3.367 3.960 -0.593 RESID 103 (A): C 178.082 178.082 178.817 -0.735 RESID 103 (A): CA 54.115 54.115 53.810 0.305 RESID 103 (A): CB 17.941 17.941 18.544 -0.603 RESID 103 (A): H 6.932 6.932 7.768 -0.836 RESID 104 (G): N 111.443 111.443 110.852 0.591 RESID 104 (G): C 175.274 175.274 174.148 1.126 RESID 104 (G): CA 44.484 44.484 44.642 -0.158 RESID 104 (G): H 8.545 8.545 8.453 0.092 RESID 105 (R): N 119.647 119.647 121.122 -1.475 RESID 105 (R): HA 4.417 4.417 4.265 0.152 RESID 105 (R): C 174.184 174.184 175.075 -0.891 RESID 105 (R): CA 56.744 56.744 55.889 0.855 RESID 105 (R): CB 30.741 30.741 31.064 -0.323 RESID 105 (R): H 7.646 7.646 7.585 0.061 RESID 106 (F): N 117.619 117.619 121.474 -3.855 RESID 106 (F): HA 5.423 5.423 4.688 0.735 RESID 106 (F): C 175.443 175.443 175.794 -0.351 RESID 106 (F): CA 57.188 57.188 57.816 -0.628 RESID 106 (F): CB 42.528 42.528 40.959 1.569 RESID 106 (F): H 8.745 8.745 8.538 0.207 RESID 107 (D): N 119.340 119.340 125.499 -6.159 RESID 107 (D): HA 5.178 5.178 5.227 -0.049 RESID 107 (D): C 173.615 173.615 174.840 -1.225 RESID 107 (D): CA 53.703 53.703 53.996 -0.293 RESID 107 (D): CB 45.290 45.290 43.195 2.095 RESID 107 (D): H 8.858 8.858 8.748 0.110 RESID 108 (V): N 121.639 121.639 118.127 3.512 RESID 108 (V): HA 4.913 4.913 5.355 -0.442 RESID 108 (V): C 174.762 174.762 174.237 0.525 RESID 108 (V): CA 60.832 60.832 59.695 1.137 RESID 108 (V): CB 33.939 33.939 35.474 -1.535 RESID 108 (V): H 8.550 8.550 8.574 -0.024 RESID 109 (Y): N 121.685 121.685 117.675 4.010 RESID 109 (Y): HA 5.419 5.419 5.091 0.328 RESID 109 (Y): C 173.430 173.430 173.056 0.374 RESID 109 (Y): CA 55.460 55.460 56.442 -0.982 RESID 109 (Y): CB 42.041 42.041 39.864 2.177 RESID 109 (Y): H 8.894 8.894 7.697 1.197 RESID 110 (F): N 117.355 117.355 118.773 -1.418 RESID 110 (F): HA 5.845 5.845 5.675 0.170 RESID 110 (F): C 175.425 175.425 175.734 -0.309 RESID 110 (F): CA 56.697 56.697 56.270 0.427 RESID 110 (F): CB 44.118 44.118 42.781 1.337 RESID 110 (F): H 8.898 8.898 8.252 0.646 RESID 111 (I): N 121.807 121.807 121.815 -0.008 RESID 111 (I): HA 5.230 5.230 4.720 0.510 RESID 111 (I): C 176.355 176.355 175.300 1.055 RESID 111 (I): CA 59.979 59.979 60.378 -0.399 RESID 111 (I): CB 39.901 39.901 40.921 -1.020 RESID 111 (I): H 9.660 9.660 8.637 1.023 RESID 112 (S): N 126.063 126.063 119.778 6.285 RESID 112 (S): HA 3.051 3.051 4.379 -1.328 RESID 112 (S): CA 56.697 56.697 55.403 1.294 RESID 112 (S): CB 63.153 63.153 63.206 -0.053 RESID 112 (S): H 9.416 9.416 8.716 0.700 RESID 113 (P): HA 4.259 4.259 4.200 0.059 RESID 113 (P): C 177.214 177.214 176.818 0.396 RESID 113 (P): CA 64.914 64.914 65.388 -0.474 RESID 113 (P): CB 31.428 31.428 31.511 -0.083 RESID 114 (Q): N 112.298 112.298 117.062 -4.764 RESID 114 (Q): HA 4.383 4.383 4.294 0.089 RESID 114 (Q): C 175.990 175.990 176.809 -0.819 RESID 114 (Q): CA 55.814 55.814 55.731 0.083 RESID 114 (Q): CB 28.649 28.649 27.999 0.650 RESID 114 (Q): H 7.175 7.175 7.936 -0.761 RESID 115 (G): N 108.911 108.911 106.622 2.289 RESID 115 (G): C 174.162 174.162 173.549 0.613 RESID 115 (G): CA 45.319 45.319 45.490 -0.171 RESID 115 (G): H 8.150 8.150 8.032 0.118 RESID 116 (L): N 121.038 121.038 120.768 0.270 RESID 116 (L): HA 4.182 4.182 4.090 0.092 RESID 116 (L): C 175.187 175.187 175.906 -0.719 RESID 116 (L): CA 54.772 54.772 54.321 0.451 RESID 116 (L): CB 42.543 42.543 42.008 0.535 RESID 116 (L): H 7.166 7.166 7.670 -0.504 RESID 117 (K): N 121.584 121.584 120.436 1.148 RESID 117 (K): HA 5.269 5.269 4.910 0.359 RESID 117 (K): C 175.984 175.984 175.453 0.531 RESID 117 (K): CA 55.433 55.433 55.099 0.334 RESID 117 (K): CB 34.563 34.563 35.032 -0.469 RESID 117 (K): H 8.238 8.238 7.842 0.396 RESID 118 (F): N 121.828 121.828 120.966 0.862 RESID 118 (F): HA 4.912 4.912 4.751 0.161 RESID 118 (F): C 176.449 176.449 174.782 1.667 RESID 118 (F): CA 58.006 58.006 57.469 0.536 RESID 118 (F): CB 42.968 42.968 42.201 0.767 RESID 118 (F): H 9.639 9.639 8.667 0.972 RESID 119 (R): N 119.546 119.546 120.808 -1.262 RESID 119 (R): HA 5.111 5.111 4.643 0.468 RESID 119 (R): C 174.704 174.704 175.460 -0.756 RESID 119 (R): CA 55.171 55.171 56.285 -1.114 RESID 119 (R): CB 31.820 31.820 31.034 0.786 RESID 119 (R): H 9.589 9.589 8.750 0.839 RESID 120 (S): N 110.737 110.737 114.529 -3.792 RESID 120 (S): HA 4.341 4.341 4.990 -0.649 RESID 120 (S): C 172.793 172.793 174.577 -1.784 RESID 120 (S): CA 56.032 56.032 56.934 -0.902 RESID 120 (S): CB 66.492 66.492 64.880 1.612 RESID 120 (S): H 7.625 7.625 7.759 -0.134 RESID 121 (K): N 125.451 125.451 124.767 0.684 RESID 121 (K): HA 3.634 3.634 4.314 -0.680 RESID 121 (K): C 178.826 178.826 178.688 0.138 RESID 121 (K): CA 59.635 59.635 59.910 -0.275 RESID 121 (K): CB 31.154 31.154 32.611 -1.457 RESID 121 (K): H 8.816 8.816 9.007 -0.191 RESID 122 (S): N 115.374 115.374 116.024 -0.650 RESID 122 (S): HA 4.136 4.136 4.280 -0.144 RESID 122 (S): C 177.427 177.427 176.483 0.944 RESID 122 (S): CA 61.492 61.492 62.163 -0.671 RESID 122 (S): CB 62.342 62.342 62.529 -0.187 RESID 122 (S): H 8.834 8.834 8.051 0.783 RESID 123 (S): N 118.263 118.263 117.752 0.511 RESID 123 (S): HA 4.418 4.418 4.296 0.121 RESID 123 (S): C 178.017 178.017 176.766 1.251 RESID 123 (S): CA 61.540 61.540 61.845 -0.305 RESID 123 (S): CB 62.967 62.967 62.879 0.088 RESID 123 (S): H 8.043 8.043 8.245 -0.202 RESID 124 (L): N 126.780 126.780 122.702 4.078 RESID 124 (L): HA 3.648 3.648 3.354 0.294 RESID 124 (L): C 177.987 177.987 177.436 0.551 RESID 124 (L): CA 58.263 58.263 57.240 1.023 RESID 124 (L): CB 42.301 42.301 41.279 1.022 RESID 124 (L): H 7.686 7.686 7.671 0.015 RESID 125 (A): N 121.665 121.665 120.974 0.691 RESID 125 (A): HA 3.690 3.690 3.904 -0.214 RESID 125 (A): C 180.032 180.032 179.525 0.507 RESID 125 (A): CA 55.687 55.687 55.302 0.385 RESID 125 (A): CB 17.880 17.880 18.121 -0.241 RESID 125 (A): H 8.912 8.912 8.347 0.565 RESID 126 (N): N 115.720 115.720 118.327 -2.607 RESID 126 (N): HA 4.493 4.493 4.561 -0.068 RESID 126 (N): C 177.174 177.174 177.093 0.081 RESID 126 (N): CA 56.371 56.371 55.830 0.541 RESID 126 (N): CB 38.523 38.523 38.458 0.065 RESID 126 (N): H 7.963 7.963 8.396 -0.433 RESID 127 (Y): N 121.605 121.605 122.080 -0.475 RESID 127 (Y): HA 4.289 4.289 4.277 0.012 RESID 127 (Y): C 177.895 177.895 177.905 -0.010 RESID 127 (Y): CA 61.576 61.576 61.746 -0.170 RESID 127 (Y): CB 39.051 39.051 38.598 0.453 RESID 127 (Y): H 7.746 7.746 8.108 -0.362 RESID 128 (L): N 119.365 119.365 118.938 0.427 RESID 128 (L): HA 3.798 3.798 3.481 0.317 RESID 128 (L): C 179.418 179.418 179.208 0.210 RESID 128 (L): CA 57.736 57.736 57.984 -0.248 RESID 128 (L): CB 40.893 40.893 41.533 -0.640 RESID 128 (L): H 8.600 8.600 8.472 0.128 RESID 129 (H): N 115.982 115.982 117.686 -1.704 RESID 129 (H): HA 4.514 4.514 4.204 0.310 RESID 129 (H): C 178.014 178.014 177.397 0.617 RESID 129 (H): CA 58.078 58.078 59.346 -1.268 RESID 129 (H): CB 29.346 29.346 29.845 -0.499 RESID 129 (H): H 8.041 8.041 7.963 0.078 RESID 130 (K): N 119.804 119.804 118.743 1.061 RESID 130 (K): HA 4.082 4.082 3.993 0.089 RESID 130 (K): C 177.320 177.320 178.537 -1.217 RESID 130 (K): CA 58.361 58.361 58.487 -0.126 RESID 130 (K): CB 32.570 32.570 32.492 0.078 RESID 130 (K): H 8.136 8.136 8.011 0.125 RESID 131 (N): N 115.918 115.918 115.300 0.618 RESID 131 (N): HA 4.656 4.656 4.489 0.167 RESID 131 (N): C 175.335 175.335 176.416 -1.081 RESID 131 (N): CA 53.590 53.590 53.881 -0.291 RESID 131 (N): CB 39.280 39.280 39.196 0.084 RESID 131 (N): H 7.663 7.663 7.944 -0.281 RESID 132 (G): N 108.472 108.472 107.746 0.726 RESID 132 (G): C 174.647 174.647 173.612 1.035 RESID 132 (G): CA 46.329 46.329 45.013 1.316 RESID 132 (G): H 7.854 7.854 7.712 0.142 RESID 133 (E): N 120.028 120.028 121.549 -1.521 RESID 133 (E): HA 4.360 4.360 4.515 -0.155 RESID 133 (E): C 177.324 177.324 175.752 1.572 RESID 133 (E): CA 56.712 56.712 54.959 1.753 RESID 133 (E): CB 29.889 29.889 29.352 0.537 RESID 133 (E): H 8.142 8.142 7.685 0.457 RESID 134 (T): N 114.986 114.986 114.751 0.235 RESID 134 (T): HA 4.362 4.362 4.503 -0.141 RESID 134 (T): C 174.926 174.926 175.326 -0.400 RESID 134 (T): CA 62.028 62.028 61.573 0.455 RESID 134 (T): CB 69.927 69.927 69.143 0.784 RESID 134 (T): H 8.363 8.363 8.204 0.159 RESID 135 (S): N 118.353 118.353 116.594 1.759 RESID 135 (S): HA 4.530 4.530 4.319 0.211 RESID 135 (S): C 174.284 174.284 174.889 -0.605 RESID 135 (S): CA 59.506 59.506 59.557 -0.051 RESID 135 (S): CB 63.812 63.812 62.836 0.976 RESID 135 (S): H 8.580 8.580 8.194 0.386 RESID 136 (L): N 122.995 122.995 123.559 -0.564 RESID 136 (L): HA 4.456 4.456 4.377 0.079 RESID 136 (L): C 175.105 175.105 175.994 -0.889 RESID 136 (L): CA 54.521 54.521 55.080 -0.559 RESID 136 (L): CB 44.476 44.476 43.106 1.370 RESID 136 (L): H 8.048 8.048 7.870 0.178 RESID 137 (K): N 121.086 121.086 121.447 -0.361 RESID 137 (K): CA 53.066 53.066 53.570 -0.504 RESID 137 (K): CB 33.201 33.201 33.422 -0.221 RESID 137 (K): H 8.786 8.786 8.082 0.704 RESID 138 (P): HA 3.956 3.956 4.303 -0.347 RESID 138 (P): C 177.652 177.652 178.219 -0.567 RESID 138 (P): CA 66.037 66.037 65.572 0.465 RESID 138 (P): CB 31.469 31.469 31.977 -0.509 RESID 139 (E): N 113.380 113.380 116.579 -3.199 RESID 139 (E): HA 4.145 4.145 3.850 0.295 RESID 139 (E): C 176.688 176.688 177.256 -0.568 RESID 139 (E): CA 58.771 58.771 57.674 1.097 RESID 139 (E): CB 28.534 28.534 28.731 -0.197 RESID 139 (E): H 8.889 8.889 8.503 0.386 RESID 140 (D): N 119.519 119.519 119.144 0.375 RESID 140 (D): HA 4.304 4.304 4.273 0.031 RESID 140 (D): C 174.537 174.537 175.685 -1.148 RESID 140 (D): CA 55.908 55.908 55.739 0.169 RESID 140 (D): CB 40.873 40.873 41.390 -0.517 RESID 140 (D): H 8.027 8.027 8.004 0.023 RESID 141 (F): N 118.825 118.825 117.486 1.339 RESID 141 (F): HA 3.867 3.867 3.925 -0.058 RESID 141 (F): C 173.522 173.522 173.413 0.109 RESID 141 (F): CA 57.268 57.268 55.599 1.669 RESID 141 (F): CB 39.479 39.479 39.787 -0.308 RESID 141 (F): H 7.539 7.539 7.277 0.262 RESID 142 (D): N 122.733 122.733 124.281 -1.548 RESID 142 (D): HA 4.882 4.882 4.619 0.263 RESID 142 (D): C 176.424 176.424 175.746 0.678 RESID 142 (D): CA 53.623 53.623 52.357 1.266 RESID 142 (D): CB 41.683 41.683 43.701 -2.018 RESID 142 (D): H 8.546 8.546 7.904 0.642 RESID 143 (F): N 127.545 127.545 122.082 5.463 RESID 143 (F): HA 4.508 4.508 4.671 -0.163 RESID 143 (F): C 174.878 174.878 174.777 0.101 RESID 143 (F): CA 59.002 59.002 58.443 0.559 RESID 143 (F): CB 39.504 39.504 39.445 0.059 RESID 143 (F): H 9.406 9.406 8.432 0.974 RESID 144 (T): N 114.719 114.719 118.679 -3.960 RESID 144 (T): HA 4.581 4.581 4.332 0.249 RESID 144 (T): CA 62.519 62.519 61.333 1.186 RESID 144 (T): CB 70.241 70.241 71.084 -0.843 RESID 144 (T): H 8.360 8.360 8.083 0.277 RESID 145 (V): HA 3.992 3.992 4.318 -0.326 RESID 145 (V): C 176.097 176.097 175.456 0.641 RESID 145 (V): CA 62.742 62.742 63.922 -1.180 RESID 145 (V): CB 32.515 32.515 32.914 -0.399 RESID 145 (V): H 8.856 8.856 8.759 0.097 RESID 146 (L): N 124.454 124.454 116.856 7.598 RESID 146 (L): HA 4.366 4.366 4.604 -0.238 RESID 146 (L): C 176.924 176.924 175.889 1.035 RESID 146 (L): CA 54.963 54.963 53.319 1.644 RESID 146 (L): CB 42.438 42.438 40.945 1.493 RESID 146 (L): H 8.082 8.082 7.716 0.366 RESID 147 (S): N 117.581 117.581 114.619 2.962 RESID 147 (S): HA 4.589 4.589 4.082 0.507 RESID 147 (S): C 173.419 173.419 173.896 -0.477 RESID 147 (S): CA 58.281 58.281 59.051 -0.770 RESID 147 (S): CB 63.886 63.886 63.946 -0.060 RESID 147 (S): H 8.216 8.216 7.956 0.260 N HA C CA CB H RESID 80 (T): -0.549 0.041 1.381 0.660 -0.036 0.499 RESID 81 (E): 2.981 -0.092 -0.263 0.949 -0.146 0.138 RESID 82 (C): 1.693 0.002 -0.654 0.567 -0.303 -0.237 RESID 83 (R): 1.384 0.198 0.724 -0.210 1.278 0.474 RESID 84 (K): -3.990 ----- 0.830 0.823 -0.251 -0.048 RESID 85 (S): 0.389 0.314 -0.141 -0.559 0.638 -0.129 RESID 86 (V): 7.025 0.377 ----- -2.594 2.427 -0.352 RESID 87 (P): ----- -0.280 -1.310 1.195 -0.659 ----- RESID 88 (C): 0.020 0.165 -0.291 -0.016 -1.701 -0.151 RESID 89 (G): -0.951 ----- 1.196 0.227 ----- 0.159 RESID 90 (W): 1.449 -0.643 -0.585 1.537 -2.495 0.684 RESID 91 (E): -1.638 0.001 -0.888 0.543 -0.248 0.319 RESID 92 (R): 4.075 -0.167 -0.326 0.317 1.145 0.509 RESID 93 (V): 6.652 -0.118 -0.161 0.856 -1.038 1.330 RESID 94 (V): 3.408 -0.439 0.884 2.442 -0.593 0.150 RESID 95 (K): 2.472 0.160 -0.143 -0.490 0.575 0.201 RESID 96 (Q): 2.732 0.204 -0.126 -1.504 0.646 0.186 RESID 97 (R): 0.280 0.045 3.516 1.654 -1.287 0.374 RESID 98 (L): -1.366 -0.103 1.304 1.175 3.280 0.646 RESID 99 (F): -3.805 0.244 -1.737 -1.389 2.374 -0.150 RESID 100 (G): -3.206 ----- 1.662 -1.668 ----- -0.292 RESID 101 (K): 1.233 -0.163 1.665 1.514 0.666 0.915 RESID 102 (T): -0.568 -0.028 -1.350 -0.263 -0.659 1.148 RESID 103 (A): -1.401 -0.593 -0.735 0.305 -0.603 -0.836 RESID 104 (G): 0.591 ----- 1.126 -0.158 ----- 0.092 RESID 105 (R): -1.475 0.152 -0.891 0.855 -0.323 0.061 RESID 106 (F): -3.855 0.735 -0.351 -0.628 1.569 0.207 RESID 107 (D): -6.159 -0.049 -1.225 -0.293 2.095 0.110 RESID 108 (V): 3.512 -0.442 0.525 1.137 -1.535 -0.024 RESID 109 (Y): 4.010 0.328 0.374 -0.982 2.177 1.197 RESID 110 (F): -1.418 0.170 -0.309 0.427 1.337 0.646 RESID 111 (I): -0.008 0.510 1.055 -0.399 -1.020 1.023 RESID 112 (S): 6.285 -1.328 ----- 1.294 -0.053 0.700 RESID 113 (P): ----- 0.059 0.396 -0.474 -0.083 ----- RESID 114 (Q): -4.764 0.089 -0.819 0.083 0.650 -0.761 RESID 115 (G): 2.289 ----- 0.613 -0.171 ----- 0.118 RESID 116 (L): 0.270 0.092 -0.719 0.451 0.535 -0.504 RESID 117 (K): 1.148 0.359 0.531 0.334 -0.469 0.396 RESID 118 (F): 0.862 0.161 1.667 0.536 0.767 0.972 RESID 119 (R): -1.262 0.468 -0.756 -1.114 0.786 0.839 RESID 120 (S): -3.792 -0.649 -1.784 -0.902 1.612 -0.134 RESID 121 (K): 0.684 -0.680 0.138 -0.275 -1.457 -0.191 RESID 122 (S): -0.650 -0.144 0.944 -0.671 -0.187 0.783 RESID 123 (S): 0.511 0.121 1.251 -0.305 0.088 -0.202 RESID 124 (L): 4.078 0.294 0.551 1.023 1.022 0.015 RESID 125 (A): 0.691 -0.214 0.507 0.385 -0.241 0.565 RESID 126 (N): -2.607 -0.068 0.081 0.541 0.065 -0.433 RESID 127 (Y): -0.475 0.012 -0.010 -0.170 0.453 -0.362 RESID 128 (L): 0.427 0.317 0.210 -0.248 -0.640 0.128 RESID 129 (H): -1.704 0.310 0.617 -1.268 -0.499 0.078 RESID 130 (K): 1.061 0.089 -1.217 -0.126 0.078 0.125 RESID 131 (N): 0.618 0.167 -1.081 -0.291 0.084 -0.281 RESID 132 (G): 0.726 ----- 1.035 1.316 ----- 0.142 RESID 133 (E): -1.521 -0.155 1.572 1.753 0.537 0.457 RESID 134 (T): 0.235 -0.141 -0.400 0.455 0.784 0.159 RESID 135 (S): 1.759 0.211 -0.605 -0.051 0.976 0.386 RESID 136 (L): -0.564 0.079 -0.889 -0.559 1.370 0.178 RESID 137 (K): -0.361 ----- ----- -0.504 -0.221 0.704 RESID 138 (P): ----- -0.347 -0.567 0.465 -0.509 ----- RESID 139 (E): -3.199 0.295 -0.568 1.097 -0.197 0.386 RESID 140 (D): 0.375 0.031 -1.148 0.169 -0.517 0.023 RESID 141 (F): 1.339 -0.058 0.109 1.669 -0.308 0.262 RESID 142 (D): -1.548 0.263 0.678 1.266 -2.018 0.642 RESID 143 (F): 5.463 -0.163 0.101 0.559 0.059 0.974 RESID 144 (T): -3.960 0.249 ----- 1.186 -0.843 0.277 RESID 145 (V): ----- -0.326 0.641 -1.180 -0.399 0.097 RESID 146 (L): 7.598 -0.238 1.035 1.644 1.493 0.366 RESID 147 (S): 2.962 0.507 -0.477 -0.770 -0.060 0.260 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 64 Average Difference: -0.414 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 70 Average Difference: -0.058 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 65 Average Difference: -0.086 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 69 Average Difference: -0.175 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 64 Average Difference: -0.173 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 65 Average Difference: -0.246 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.907 0.053 RESID 79 (S): CA 58.539 58.539 58.698 -0.159 RESID 79 (S): CB 64.005 64.005 64.083 -0.078 RESID 80 (T): N 115.664 115.664 109.106 6.558 RESID 80 (T): HA 4.389 4.389 3.970 0.419 RESID 80 (T): C 174.574 174.574 173.871 0.703 RESID 80 (T): CA 62.123 62.123 63.146 -1.023 RESID 80 (T): CB 69.660 69.660 68.116 1.544 RESID 80 (T): H 8.340 8.340 8.356 -0.016 RESID 81 (E): N 123.120 123.120 119.100 4.020 RESID 81 (E): HA 4.315 4.315 3.841 0.474 RESID 81 (E): C 176.123 176.123 175.444 0.679 RESID 81 (E): CA 56.672 56.672 57.621 -0.949 RESID 81 (E): CB 30.260 30.260 29.481 0.779 RESID 81 (E): H 8.434 8.434 7.825 0.609 RESID 82 (C): N 120.924 120.924 124.403 -3.479 RESID 82 (C): HA 4.485 4.485 4.444 0.041 RESID 82 (C): C 174.341 174.341 175.795 -1.454 RESID 82 (C): CA 58.456 58.456 58.970 -0.514 RESID 82 (C): CB 27.989 27.989 28.879 -0.890 RESID 82 (C): H 8.392 8.392 8.513 -0.121 RESID 83 (R): N 124.156 124.156 124.337 -0.181 RESID 83 (R): HA 4.367 4.367 4.228 0.139 RESID 83 (R): C 176.140 176.140 175.390 0.750 RESID 83 (R): CA 56.268 56.268 56.856 -0.588 RESID 83 (R): CB 30.862 30.862 30.916 -0.054 RESID 83 (R): H 8.478 8.478 8.475 0.003 RESID 84 (K): N 122.766 122.766 122.688 0.078 RESID 84 (K): C 176.555 176.555 178.114 -1.559 RESID 84 (K): CA 55.975 55.975 55.498 0.477 RESID 84 (K): CB 33.334 33.334 33.820 -0.486 RESID 84 (K): H 8.413 8.413 8.110 0.303 RESID 85 (S): N 118.305 118.305 111.544 6.761 RESID 85 (S): HA 4.408 4.408 4.002 0.406 RESID 85 (S): C 173.669 173.669 173.752 -0.083 RESID 85 (S): CA 58.288 58.288 60.692 -2.404 RESID 85 (S): CB 63.932 63.932 62.789 1.143 RESID 85 (S): H 8.440 8.440 8.775 -0.335 RESID 86 (V): N 123.628 123.628 122.982 0.646 RESID 86 (V): HA 4.285 4.285 4.460 -0.175 RESID 86 (V): CA 60.169 60.169 59.853 0.316 RESID 86 (V): CB 33.380 33.380 32.106 1.274 RESID 86 (V): H 8.279 8.279 8.063 0.216 RESID 87 (P): HA 4.201 4.201 4.478 -0.277 RESID 87 (P): C 175.673 175.673 176.956 -1.283 RESID 87 (P): CA 63.622 63.622 62.168 1.454 RESID 87 (P): CB 32.040 32.040 32.508 -0.468 RESID 88 (C): N 120.983 120.983 122.856 -1.873 RESID 88 (C): HA 4.244 4.244 4.249 -0.005 RESID 88 (C): C 176.345 176.345 176.166 0.179 RESID 88 (C): CA 61.162 61.162 61.716 -0.554 RESID 88 (C): CB 26.920 26.920 27.575 -0.655 RESID 88 (C): H 8.393 8.393 8.818 -0.425 RESID 89 (G): N 115.997 115.997 114.408 1.589 RESID 89 (G): C 174.168 174.168 173.176 0.992 RESID 89 (G): CA 45.450 45.450 45.002 0.448 RESID 89 (G): H 9.011 9.011 8.589 0.422 RESID 90 (W): N 121.603 121.603 119.893 1.710 RESID 90 (W): HA 4.972 4.972 5.257 -0.285 RESID 90 (W): C 175.327 175.327 176.296 -0.969 RESID 90 (W): CA 57.469 57.469 56.418 1.051 RESID 90 (W): CB 29.505 29.505 31.495 -1.990 RESID 90 (W): H 8.406 8.406 7.776 0.630 RESID 91 (E): N 119.691 119.691 119.994 -0.303 RESID 91 (E): HA 4.851 4.851 4.827 0.024 RESID 91 (E): C 174.309 174.309 175.101 -0.792 RESID 91 (E): CA 55.065 55.065 54.932 0.133 RESID 91 (E): CB 33.413 33.413 34.030 -0.617 RESID 91 (E): H 8.963 8.963 8.759 0.204 RESID 92 (R): N 126.749 126.749 123.916 2.833 RESID 92 (R): HA 4.435 4.435 5.010 -0.575 RESID 92 (R): C 174.635 174.635 174.994 -0.359 RESID 92 (R): CA 54.831 54.831 55.406 -0.575 RESID 92 (R): CB 33.153 33.153 32.095 1.058 RESID 92 (R): H 8.944 8.944 8.590 0.354 RESID 93 (V): N 130.450 130.450 127.723 2.727 RESID 93 (V): HA 4.129 4.129 4.323 -0.194 RESID 93 (V): C 173.391 173.391 173.813 -0.422 RESID 93 (V): CA 61.554 61.554 60.524 1.030 RESID 93 (V): CB 34.326 34.326 34.858 -0.532 RESID 93 (V): H 9.096 9.096 8.660 0.436 RESID 94 (V): N 125.534 125.534 121.209 4.325 RESID 94 (V): HA 4.655 4.655 5.048 -0.393 RESID 94 (V): C 175.830 175.830 174.931 0.899 RESID 94 (V): CA 61.295 61.295 59.031 2.264 RESID 94 (V): CB 33.064 33.064 33.723 -0.659 RESID 94 (V): H 8.341 8.341 8.256 0.085 RESID 95 (K): N 128.357 128.357 126.171 2.186 RESID 95 (K): HA 4.884 4.884 4.791 0.093 RESID 95 (K): C 175.169 175.169 175.288 -0.119 RESID 95 (K): CA 54.736 54.736 54.363 0.373 RESID 95 (K): CB 36.190 36.190 35.663 0.527 RESID 95 (K): H 9.158 9.158 9.058 0.100 RESID 96 (Q): N 128.341 128.341 122.588 5.753 RESID 96 (Q): HA 4.470 4.470 4.739 -0.269 RESID 96 (Q): C 175.665 175.665 175.813 -0.148 RESID 96 (Q): CA 54.807 54.807 55.254 -0.447 RESID 96 (Q): CB 30.119 30.119 29.988 0.131 RESID 96 (Q): H 8.943 8.943 8.518 0.425 RESID 97 (R): N 127.147 127.147 125.212 1.935 RESID 97 (R): HA 4.439 4.439 4.274 0.165 RESID 97 (R): C 178.214 178.214 174.545 3.669 RESID 97 (R): CA 57.719 57.719 56.068 1.651 RESID 97 (R): CB 30.325 30.325 31.474 -1.149 RESID 97 (R): H 9.117 9.117 8.022 1.095 RESID 98 (L): N 125.934 125.934 126.574 -0.640 RESID 98 (L): HA 4.342 4.342 4.381 -0.039 RESID 98 (L): C 176.647 176.647 175.291 1.356 RESID 98 (L): CA 55.683 55.683 54.676 1.007 RESID 98 (L): CB 44.063 44.063 42.232 1.831 RESID 98 (L): H 9.054 9.054 8.131 0.923 RESID 99 (F): N 119.325 119.325 122.302 -2.977 RESID 99 (F): HA 4.951 4.951 4.699 0.252 RESID 99 (F): C 173.854 173.854 176.346 -2.492 RESID 99 (F): CA 56.704 56.704 57.964 -1.260 RESID 99 (F): CB 42.755 42.755 40.108 2.647 RESID 99 (F): H 8.245 8.245 8.433 -0.188 RESID 100 (G): N 104.714 104.714 106.712 -1.998 RESID 100 (G): C 176.173 176.173 175.947 0.226 RESID 100 (G): CA 44.124 44.124 45.792 -1.668 RESID 100 (G): H 8.111 8.111 8.018 0.094 RESID 101 (K): N 122.597 122.597 122.435 0.162 RESID 101 (K): HA 4.112 4.112 4.214 -0.102 RESID 101 (K): C 179.615 179.615 176.985 2.630 RESID 101 (K): CA 59.670 59.670 57.969 1.701 RESID 101 (K): CB 32.774 32.774 31.956 0.818 RESID 101 (K): H 9.134 9.134 8.483 0.651 RESID 102 (T): N 108.650 108.650 107.267 1.383 RESID 102 (T): HA 4.339 4.339 4.484 -0.145 RESID 102 (T): C 172.966 172.966 173.437 -0.471 RESID 102 (T): CA 61.304 61.304 60.008 1.296 RESID 102 (T): CB 68.948 68.948 68.900 0.048 RESID 102 (T): H 8.982 8.982 7.693 1.289 RESID 103 (A): N 123.171 123.171 123.621 -0.450 RESID 103 (A): HA 3.367 3.367 4.184 -0.817 RESID 103 (A): C 178.082 178.082 177.516 0.566 RESID 103 (A): CA 54.115 54.115 52.831 1.284 RESID 103 (A): CB 17.941 17.941 19.150 -1.209 RESID 103 (A): H 6.932 6.932 7.304 -0.372 RESID 104 (G): N 111.443 111.443 111.027 0.416 RESID 104 (G): C 175.274 175.274 174.579 0.695 RESID 104 (G): CA 44.484 44.484 44.588 -0.104 RESID 104 (G): H 8.545 8.545 8.613 -0.068 RESID 105 (R): N 119.647 119.647 121.034 -1.387 RESID 105 (R): HA 4.417 4.417 4.278 0.139 RESID 105 (R): C 174.184 174.184 174.998 -0.814 RESID 105 (R): CA 56.744 56.744 55.900 0.844 RESID 105 (R): CB 30.741 30.741 31.116 -0.375 RESID 105 (R): H 7.646 7.646 7.497 0.149 RESID 106 (F): N 117.619 117.619 120.171 -2.552 RESID 106 (F): HA 5.423 5.423 4.753 0.670 RESID 106 (F): C 175.443 175.443 175.852 -0.409 RESID 106 (F): CA 57.188 57.188 57.741 -0.553 RESID 106 (F): CB 42.528 42.528 41.130 1.398 RESID 106 (F): H 8.745 8.745 8.520 0.225 RESID 107 (D): N 119.340 119.340 125.671 -6.331 RESID 107 (D): HA 5.178 5.178 5.250 -0.072 RESID 107 (D): C 173.615 173.615 174.542 -0.927 RESID 107 (D): CA 53.703 53.703 53.981 -0.278 RESID 107 (D): CB 45.290 45.290 44.337 0.953 RESID 107 (D): H 8.858 8.858 8.700 0.158 RESID 108 (V): N 121.639 121.639 117.631 4.008 RESID 108 (V): HA 4.913 4.913 5.338 -0.425 RESID 108 (V): C 174.762 174.762 174.027 0.735 RESID 108 (V): CA 60.832 60.832 60.232 0.600 RESID 108 (V): CB 33.939 33.939 35.832 -1.893 RESID 108 (V): H 8.550 8.550 8.575 -0.025 RESID 109 (Y): N 121.685 121.685 118.136 3.549 RESID 109 (Y): HA 5.419 5.419 5.052 0.367 RESID 109 (Y): C 173.430 173.430 173.365 0.065 RESID 109 (Y): CA 55.460 55.460 56.349 -0.889 RESID 109 (Y): CB 42.041 42.041 40.295 1.746 RESID 109 (Y): H 8.894 8.894 8.354 0.540 RESID 110 (F): N 117.355 117.355 116.471 0.884 RESID 110 (F): HA 5.845 5.845 5.747 0.098 RESID 110 (F): C 175.425 175.425 174.642 0.783 RESID 110 (F): CA 56.697 56.697 54.785 1.912 RESID 110 (F): CB 44.118 44.118 41.523 2.595 RESID 110 (F): H 8.898 8.898 7.311 1.587 RESID 111 (I): N 121.807 121.807 121.826 -0.019 RESID 111 (I): HA 5.230 5.230 5.127 0.103 RESID 111 (I): C 176.355 176.355 176.141 0.214 RESID 111 (I): CA 59.979 59.979 59.989 -0.010 RESID 111 (I): CB 39.901 39.901 40.931 -1.030 RESID 111 (I): H 9.660 9.660 8.897 0.763 RESID 112 (S): N 126.063 126.063 123.179 2.884 RESID 112 (S): HA 3.051 3.051 3.854 -0.803 RESID 112 (S): CA 56.697 56.697 56.646 0.051 RESID 112 (S): CB 63.153 63.153 61.723 1.430 RESID 112 (S): H 9.416 9.416 8.620 0.796 RESID 113 (P): HA 4.259 4.259 4.134 0.125 RESID 113 (P): C 177.214 177.214 177.720 -0.506 RESID 113 (P): CA 64.914 64.914 65.219 -0.305 RESID 113 (P): CB 31.428 31.428 31.598 -0.170 RESID 114 (Q): N 112.298 112.298 115.936 -3.638 RESID 114 (Q): HA 4.383 4.383 4.249 0.134 RESID 114 (Q): C 175.990 175.990 176.903 -0.913 RESID 114 (Q): CA 55.814 55.814 55.855 -0.041 RESID 114 (Q): CB 28.649 28.649 28.311 0.338 RESID 114 (Q): H 7.175 7.175 8.109 -0.934 RESID 115 (G): N 108.911 108.911 106.240 2.671 RESID 115 (G): C 174.162 174.162 173.459 0.703 RESID 115 (G): CA 45.319 45.319 45.169 0.150 RESID 115 (G): H 8.150 8.150 8.004 0.146 RESID 116 (L): N 121.038 121.038 121.223 -0.185 RESID 116 (L): HA 4.182 4.182 4.129 0.053 RESID 116 (L): C 175.187 175.187 175.725 -0.538 RESID 116 (L): CA 54.772 54.772 54.108 0.664 RESID 116 (L): CB 42.543 42.543 42.430 0.113 RESID 116 (L): H 7.166 7.166 7.467 -0.301 RESID 117 (K): N 121.584 121.584 120.350 1.234 RESID 117 (K): HA 5.269 5.269 4.795 0.474 RESID 117 (K): C 175.984 175.984 174.832 1.152 RESID 117 (K): CA 55.433 55.433 54.738 0.695 RESID 117 (K): CB 34.563 34.563 34.522 0.041 RESID 117 (K): H 8.238 8.238 7.726 0.512 RESID 118 (F): N 121.828 121.828 120.226 1.602 RESID 118 (F): HA 4.912 4.912 4.553 0.359 RESID 118 (F): C 176.449 176.449 174.232 2.217 RESID 118 (F): CA 58.006 58.006 57.204 0.802 RESID 118 (F): CB 42.968 42.968 42.741 0.227 RESID 118 (F): H 9.639 9.639 7.923 1.716 RESID 119 (R): N 119.546 119.546 119.497 0.049 RESID 119 (R): HA 5.111 5.111 4.483 0.628 RESID 119 (R): C 174.704 174.704 175.066 -0.362 RESID 119 (R): CA 55.171 55.171 55.804 -0.633 RESID 119 (R): CB 31.820 31.820 31.713 0.107 RESID 119 (R): H 9.589 9.589 8.514 1.075 RESID 120 (S): N 110.737 110.737 115.936 -5.199 RESID 120 (S): HA 4.341 4.341 4.910 -0.569 RESID 120 (S): C 172.793 172.793 174.746 -1.953 RESID 120 (S): CA 56.032 56.032 57.277 -1.245 RESID 120 (S): CB 66.492 66.492 66.125 0.367 RESID 120 (S): H 7.625 7.625 7.904 -0.279 RESID 121 (K): N 125.451 125.451 125.180 0.271 RESID 121 (K): HA 3.634 3.634 4.224 -0.590 RESID 121 (K): C 178.826 178.826 178.562 0.264 RESID 121 (K): CA 59.635 59.635 60.010 -0.375 RESID 121 (K): CB 31.154 31.154 32.495 -1.341 RESID 121 (K): H 8.816 8.816 9.081 -0.265 RESID 122 (S): N 115.374 115.374 115.250 0.124 RESID 122 (S): HA 4.136 4.136 4.240 -0.104 RESID 122 (S): C 177.427 177.427 176.465 0.962 RESID 122 (S): CA 61.492 61.492 61.780 -0.288 RESID 122 (S): CB 62.342 62.342 62.607 -0.265 RESID 122 (S): H 8.834 8.834 8.456 0.378 RESID 123 (S): N 118.263 118.263 117.485 0.778 RESID 123 (S): HA 4.418 4.418 4.285 0.133 RESID 123 (S): C 178.017 178.017 176.324 1.693 RESID 123 (S): CA 61.540 61.540 61.888 -0.348 RESID 123 (S): CB 62.967 62.967 63.018 -0.051 RESID 123 (S): H 8.043 8.043 8.342 -0.299 RESID 124 (L): N 126.780 126.780 123.029 3.751 RESID 124 (L): HA 3.648 3.648 3.563 0.085 RESID 124 (L): C 177.987 177.987 177.516 0.471 RESID 124 (L): CA 58.263 58.263 57.696 0.567 RESID 124 (L): CB 42.301 42.301 41.541 0.760 RESID 124 (L): H 7.686 7.686 7.685 0.001 RESID 125 (A): N 121.665 121.665 120.621 1.044 RESID 125 (A): HA 3.690 3.690 3.955 -0.265 RESID 125 (A): C 180.032 180.032 179.647 0.385 RESID 125 (A): CA 55.687 55.687 55.240 0.447 RESID 125 (A): CB 17.880 17.880 18.389 -0.509 RESID 125 (A): H 8.912 8.912 8.534 0.378 RESID 126 (N): N 115.720 115.720 117.743 -2.023 RESID 126 (N): HA 4.493 4.493 4.576 -0.083 RESID 126 (N): C 177.174 177.174 177.169 0.005 RESID 126 (N): CA 56.371 56.371 55.775 0.596 RESID 126 (N): CB 38.523 38.523 38.392 0.132 RESID 126 (N): H 7.963 7.963 8.200 -0.237 RESID 127 (Y): N 121.605 121.605 122.731 -1.126 RESID 127 (Y): HA 4.289 4.289 4.195 0.094 RESID 127 (Y): C 177.895 177.895 177.698 0.197 RESID 127 (Y): CA 61.576 61.576 61.863 -0.287 RESID 127 (Y): CB 39.051 39.051 38.226 0.825 RESID 127 (Y): H 7.746 7.746 8.504 -0.758 RESID 128 (L): N 119.365 119.365 117.921 1.444 RESID 128 (L): HA 3.798 3.798 3.467 0.331 RESID 128 (L): C 179.418 179.418 178.698 0.720 RESID 128 (L): CA 57.736 57.736 57.478 0.258 RESID 128 (L): CB 40.893 40.893 41.486 -0.593 RESID 128 (L): H 8.600 8.600 7.960 0.640 RESID 129 (H): N 115.982 115.982 118.489 -2.507 RESID 129 (H): HA 4.514 4.514 4.167 0.347 RESID 129 (H): C 178.014 178.014 177.778 0.236 RESID 129 (H): CA 58.078 58.078 59.924 -1.846 RESID 129 (H): CB 29.346 29.346 30.094 -0.748 RESID 129 (H): H 8.041 8.041 7.687 0.354 RESID 130 (K): N 119.804 119.804 118.279 1.525 RESID 130 (K): HA 4.082 4.082 4.110 -0.028 RESID 130 (K): C 177.320 177.320 178.701 -1.381 RESID 130 (K): CA 58.361 58.361 58.693 -0.332 RESID 130 (K): CB 32.570 32.570 32.428 0.142 RESID 130 (K): H 8.136 8.136 8.415 -0.279 RESID 131 (N): N 115.918 115.918 115.038 0.880 RESID 131 (N): HA 4.656 4.656 4.606 0.050 RESID 131 (N): C 175.335 175.335 176.043 -0.708 RESID 131 (N): CA 53.590 53.590 53.987 -0.397 RESID 131 (N): CB 39.280 39.280 38.778 0.502 RESID 131 (N): H 7.663 7.663 7.584 0.079 RESID 132 (G): N 108.472 108.472 107.329 1.143 RESID 132 (G): C 174.647 174.647 174.087 0.560 RESID 132 (G): CA 46.329 46.329 45.376 0.953 RESID 132 (G): H 7.854 7.854 7.346 0.508 RESID 133 (E): N 120.028 120.028 121.224 -1.196 RESID 133 (E): HA 4.360 4.360 4.477 -0.117 RESID 133 (E): C 177.324 177.324 175.734 1.590 RESID 133 (E): CA 56.712 56.712 55.516 1.196 RESID 133 (E): CB 29.889 29.889 29.851 0.038 RESID 133 (E): H 8.142 8.142 7.548 0.594 RESID 134 (T): N 114.986 114.986 116.270 -1.284 RESID 134 (T): HA 4.362 4.362 4.463 -0.101 RESID 134 (T): C 174.926 174.926 175.405 -0.479 RESID 134 (T): CA 62.028 62.028 61.658 0.370 RESID 134 (T): CB 69.927 69.927 69.249 0.678 RESID 134 (T): H 8.363 8.363 8.266 0.097 RESID 135 (S): N 118.353 118.353 117.324 1.029 RESID 135 (S): HA 4.530 4.530 4.331 0.199 RESID 135 (S): C 174.284 174.284 174.404 -0.120 RESID 135 (S): CA 59.506 59.506 60.763 -1.257 RESID 135 (S): CB 63.812 63.812 63.143 0.669 RESID 135 (S): H 8.580 8.580 8.365 0.215 RESID 136 (L): N 122.995 122.995 121.397 1.598 RESID 136 (L): HA 4.456 4.456 4.358 0.098 RESID 136 (L): C 175.105 175.105 176.238 -1.133 RESID 136 (L): CA 54.521 54.521 55.233 -0.712 RESID 136 (L): CB 44.476 44.476 42.563 1.913 RESID 136 (L): H 8.048 8.048 7.973 0.075 RESID 137 (K): N 121.086 121.086 120.304 0.782 RESID 137 (K): CA 53.066 53.066 53.318 -0.252 RESID 137 (K): CB 33.201 33.201 33.267 -0.066 RESID 137 (K): H 8.786 8.786 8.143 0.643 RESID 138 (P): HA 3.956 3.956 4.379 -0.423 RESID 138 (P): C 177.652 177.652 178.137 -0.485 RESID 138 (P): CA 66.037 66.037 65.350 0.687 RESID 138 (P): CB 31.469 31.469 31.870 -0.401 RESID 139 (E): N 113.380 113.380 114.964 -1.584 RESID 139 (E): HA 4.145 4.145 3.879 0.266 RESID 139 (E): C 176.688 176.688 177.180 -0.492 RESID 139 (E): CA 58.771 58.771 57.833 0.938 RESID 139 (E): CB 28.534 28.534 28.061 0.473 RESID 139 (E): H 8.889 8.889 8.391 0.498 RESID 140 (D): N 119.519 119.519 117.794 1.725 RESID 140 (D): HA 4.304 4.304 4.365 -0.062 RESID 140 (D): C 174.537 174.537 175.941 -1.404 RESID 140 (D): CA 55.908 55.908 55.697 0.211 RESID 140 (D): CB 40.873 40.873 41.590 -0.717 RESID 140 (D): H 8.027 8.027 8.054 -0.027 RESID 141 (F): N 118.825 118.825 117.079 1.746 RESID 141 (F): HA 3.867 3.867 4.449 -0.582 RESID 141 (F): C 173.522 173.522 173.664 -0.142 RESID 141 (F): CA 57.268 57.268 55.982 1.286 RESID 141 (F): CB 39.479 39.479 39.146 0.333 RESID 141 (F): H 7.539 7.539 7.191 0.348 RESID 142 (D): N 122.733 122.733 124.850 -2.117 RESID 142 (D): HA 4.882 4.882 4.497 0.385 RESID 142 (D): C 176.424 176.424 175.464 0.960 RESID 142 (D): CA 53.623 53.623 52.674 0.949 RESID 142 (D): CB 41.683 41.683 43.317 -1.634 RESID 142 (D): H 8.546 8.546 8.222 0.324 RESID 143 (F): N 127.545 127.545 122.452 5.093 RESID 143 (F): HA 4.508 4.508 4.352 0.156 RESID 143 (F): C 174.878 174.878 175.771 -0.893 RESID 143 (F): CA 59.002 59.002 59.804 -0.802 RESID 143 (F): CB 39.504 39.504 39.070 0.434 RESID 143 (F): H 9.406 9.406 8.278 1.128 RESID 144 (T): N 114.719 114.719 110.815 3.904 RESID 144 (T): HA 4.581 4.581 4.096 0.484 RESID 144 (T): CA 62.519 62.519 63.294 -0.775 RESID 144 (T): CB 70.241 70.241 67.820 2.421 RESID 144 (T): H 8.360 8.360 8.370 -0.010 RESID 145 (V): HA 3.992 3.992 3.667 0.325 RESID 145 (V): C 176.097 176.097 175.211 0.886 RESID 145 (V): CA 62.742 62.742 65.436 -2.694 RESID 145 (V): CB 32.515 32.515 31.170 1.345 RESID 145 (V): H 8.856 8.856 7.806 1.050 RESID 146 (L): N 124.454 124.454 119.186 5.268 RESID 146 (L): HA 4.366 4.366 4.509 -0.143 RESID 146 (L): C 176.924 176.924 176.327 0.597 RESID 146 (L): CA 54.963 54.963 54.989 -0.026 RESID 146 (L): CB 42.438 42.438 42.603 -0.165 RESID 146 (L): H 8.082 8.082 7.795 0.287 RESID 147 (S): N 117.581 117.581 118.944 -1.363 RESID 147 (S): HA 4.589 4.589 4.409 0.180 RESID 147 (S): C 173.419 173.419 174.380 -0.961 RESID 147 (S): CA 58.281 58.281 58.986 -0.705 RESID 147 (S): CB 63.886 63.886 63.449 0.437 RESID 147 (S): H 8.216 8.216 8.159 0.057 N HA C CA CB H RESID 80 (T): 6.558 0.419 0.703 -1.023 1.544 -0.016 RESID 81 (E): 4.020 0.474 0.679 -0.949 0.779 0.609 RESID 82 (C): -3.479 0.041 -1.454 -0.514 -0.890 -0.121 RESID 83 (R): -0.181 0.139 0.750 -0.588 -0.054 0.003 RESID 84 (K): 0.078 ----- -1.559 0.477 -0.486 0.303 RESID 85 (S): 6.761 0.406 -0.083 -2.404 1.143 -0.335 RESID 86 (V): 0.646 -0.175 ----- 0.316 1.274 0.216 RESID 87 (P): ----- -0.277 -1.283 1.454 -0.468 ----- RESID 88 (C): -1.873 -0.005 0.179 -0.554 -0.655 -0.425 RESID 89 (G): 1.589 ----- 0.992 0.448 ----- 0.422 RESID 90 (W): 1.710 -0.285 -0.969 1.051 -1.990 0.630 RESID 91 (E): -0.303 0.024 -0.792 0.133 -0.617 0.204 RESID 92 (R): 2.833 -0.575 -0.359 -0.575 1.058 0.354 RESID 93 (V): 2.727 -0.194 -0.422 1.030 -0.532 0.436 RESID 94 (V): 4.325 -0.393 0.899 2.264 -0.659 0.085 RESID 95 (K): 2.186 0.093 -0.119 0.373 0.527 0.100 RESID 96 (Q): 5.753 -0.269 -0.148 -0.447 0.131 0.425 RESID 97 (R): 1.935 0.165 3.669 1.651 -1.149 1.095 RESID 98 (L): -0.640 -0.039 1.356 1.007 1.831 0.923 RESID 99 (F): -2.977 0.252 -2.492 -1.260 2.647 -0.188 RESID 100 (G): -1.998 ----- 0.226 -1.668 ----- 0.094 RESID 101 (K): 0.162 -0.102 2.630 1.701 0.818 0.651 RESID 102 (T): 1.383 -0.145 -0.471 1.296 0.048 1.289 RESID 103 (A): -0.450 -0.817 0.566 1.284 -1.209 -0.372 RESID 104 (G): 0.416 ----- 0.695 -0.104 ----- -0.068 RESID 105 (R): -1.387 0.139 -0.814 0.844 -0.375 0.149 RESID 106 (F): -2.552 0.670 -0.409 -0.553 1.398 0.225 RESID 107 (D): -6.331 -0.072 -0.927 -0.278 0.953 0.158 RESID 108 (V): 4.008 -0.425 0.735 0.600 -1.893 -0.025 RESID 109 (Y): 3.549 0.367 0.065 -0.889 1.746 0.540 RESID 110 (F): 0.884 0.098 0.783 1.912 2.595 1.587 RESID 111 (I): -0.019 0.103 0.214 -0.010 -1.030 0.763 RESID 112 (S): 2.884 -0.803 ----- 0.051 1.430 0.796 RESID 113 (P): ----- 0.125 -0.506 -0.305 -0.170 ----- RESID 114 (Q): -3.638 0.134 -0.913 -0.041 0.338 -0.934 RESID 115 (G): 2.671 ----- 0.703 0.150 ----- 0.146 RESID 116 (L): -0.185 0.053 -0.538 0.664 0.113 -0.301 RESID 117 (K): 1.234 0.474 1.152 0.695 0.041 0.512 RESID 118 (F): 1.602 0.359 2.217 0.802 0.227 1.716 RESID 119 (R): 0.049 0.628 -0.362 -0.633 0.107 1.075 RESID 120 (S): -5.199 -0.569 -1.953 -1.245 0.367 -0.279 RESID 121 (K): 0.271 -0.590 0.264 -0.375 -1.341 -0.265 RESID 122 (S): 0.124 -0.104 0.962 -0.288 -0.265 0.378 RESID 123 (S): 0.778 0.133 1.693 -0.348 -0.051 -0.299 RESID 124 (L): 3.751 0.085 0.471 0.567 0.760 0.001 RESID 125 (A): 1.044 -0.265 0.385 0.447 -0.509 0.378 RESID 126 (N): -2.023 -0.083 0.005 0.596 0.132 -0.237 RESID 127 (Y): -1.126 0.094 0.197 -0.287 0.825 -0.758 RESID 128 (L): 1.444 0.331 0.720 0.258 -0.593 0.640 RESID 129 (H): -2.507 0.347 0.236 -1.846 -0.748 0.354 RESID 130 (K): 1.525 -0.028 -1.381 -0.332 0.142 -0.279 RESID 131 (N): 0.880 0.050 -0.708 -0.397 0.502 0.079 RESID 132 (G): 1.143 ----- 0.560 0.953 ----- 0.508 RESID 133 (E): -1.196 -0.117 1.590 1.196 0.038 0.594 RESID 134 (T): -1.284 -0.101 -0.479 0.370 0.678 0.097 RESID 135 (S): 1.029 0.199 -0.120 -1.257 0.669 0.215 RESID 136 (L): 1.598 0.098 -1.133 -0.712 1.913 0.075 RESID 137 (K): 0.782 ----- ----- -0.252 -0.066 0.643 RESID 138 (P): ----- -0.423 -0.485 0.687 -0.401 ----- RESID 139 (E): -1.584 0.266 -0.492 0.938 0.473 0.498 RESID 140 (D): 1.725 -0.062 -1.404 0.211 -0.717 -0.027 RESID 141 (F): 1.746 -0.582 -0.142 1.286 0.333 0.348 RESID 142 (D): -2.117 0.385 0.960 0.949 -1.634 0.324 RESID 143 (F): 5.093 0.156 -0.893 -0.802 0.434 1.128 RESID 144 (T): 3.904 0.484 ----- -0.775 2.421 -0.010 RESID 145 (V): ----- 0.325 0.886 -2.694 1.345 1.050 RESID 146 (L): 5.268 -0.143 0.597 -0.026 -0.165 0.287 RESID 147 (S): -1.363 0.180 -0.961 -0.705 0.437 0.057 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 64 Average Difference: -0.745 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 70 Average Difference: -0.060 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 65 Average Difference: -0.062 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 69 Average Difference: -0.049 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 64 Average Difference: -0.210 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 65 Average Difference: -0.280 +/- 0.507 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.092 0.868 RESID 79 (S): CA 58.539 58.539 59.302 -0.763 RESID 79 (S): CB 64.005 64.005 63.038 0.967 RESID 80 (T): N 115.664 115.664 112.436 3.228 RESID 80 (T): HA 4.389 4.389 4.403 -0.014 RESID 80 (T): C 174.574 174.574 174.408 0.166 RESID 80 (T): CA 62.123 62.123 61.719 0.404 RESID 80 (T): CB 69.660 69.660 69.341 0.319 RESID 80 (T): H 8.340 8.340 8.188 0.152 RESID 81 (E): N 123.120 123.120 122.152 0.968 RESID 81 (E): HA 4.315 4.315 4.438 -0.123 RESID 81 (E): C 176.123 176.123 177.080 -0.957 RESID 81 (E): CA 56.672 56.672 56.289 0.383 RESID 81 (E): CB 30.260 30.260 30.041 0.219 RESID 81 (E): H 8.434 8.434 8.087 0.347 RESID 82 (C): N 120.924 120.924 121.143 -0.219 RESID 82 (C): HA 4.485 4.485 4.419 0.066 RESID 82 (C): C 174.341 174.341 175.569 -1.228 RESID 82 (C): CA 58.456 58.456 58.464 -0.008 RESID 82 (C): CB 27.989 27.989 29.366 -1.377 RESID 82 (C): H 8.392 8.392 8.677 -0.285 RESID 83 (R): N 124.156 124.156 119.438 4.718 RESID 83 (R): HA 4.367 4.367 4.349 0.018 RESID 83 (R): C 176.140 176.140 175.598 0.542 RESID 83 (R): CA 56.268 56.268 56.904 -0.635 RESID 83 (R): CB 30.862 30.862 31.282 -0.420 RESID 83 (R): H 8.478 8.478 8.856 -0.378 RESID 84 (K): N 122.766 122.766 117.250 5.516 RESID 84 (K): C 176.555 176.555 174.314 2.241 RESID 84 (K): CA 55.975 55.975 56.441 -0.466 RESID 84 (K): CB 33.334 33.334 31.981 1.353 RESID 84 (K): H 8.413 8.413 7.776 0.637 RESID 85 (S): N 118.305 118.305 114.924 3.381 RESID 85 (S): HA 4.408 4.408 4.574 -0.166 RESID 85 (S): C 173.669 173.669 172.887 0.782 RESID 85 (S): CA 58.288 58.288 59.065 -0.777 RESID 85 (S): CB 63.932 63.932 65.983 -2.051 RESID 85 (S): H 8.440 8.440 8.194 0.246 RESID 86 (V): N 123.628 123.628 123.207 0.421 RESID 86 (V): HA 4.285 4.285 4.439 -0.154 RESID 86 (V): CA 60.169 60.169 59.428 0.741 RESID 86 (V): CB 33.380 33.380 32.633 0.747 RESID 86 (V): H 8.279 8.279 7.513 0.766 RESID 87 (P): HA 4.201 4.201 4.440 -0.239 RESID 87 (P): C 175.673 175.673 177.367 -1.694 RESID 87 (P): CA 63.622 63.622 62.658 0.964 RESID 87 (P): CB 32.040 32.040 32.287 -0.247 RESID 88 (C): N 120.983 120.983 123.050 -2.067 RESID 88 (C): HA 4.244 4.244 4.380 -0.136 RESID 88 (C): C 176.345 176.345 176.126 0.219 RESID 88 (C): CA 61.162 61.162 61.078 0.084 RESID 88 (C): CB 26.920 26.920 28.408 -1.488 RESID 88 (C): H 8.393 8.393 8.749 -0.356 RESID 89 (G): N 115.997 115.997 112.302 3.695 RESID 89 (G): C 174.168 174.168 173.391 0.777 RESID 89 (G): CA 45.450 45.450 44.855 0.595 RESID 89 (G): H 9.011 9.011 8.635 0.376 RESID 90 (W): N 121.603 121.603 120.171 1.432 RESID 90 (W): HA 4.972 4.972 4.942 0.030 RESID 90 (W): C 175.327 175.327 176.629 -1.302 RESID 90 (W): CA 57.469 57.469 56.701 0.768 RESID 90 (W): CB 29.505 29.505 30.662 -1.157 RESID 90 (W): H 8.406 8.406 7.467 0.939 RESID 91 (E): N 119.691 119.691 121.080 -1.389 RESID 91 (E): HA 4.851 4.851 4.813 0.038 RESID 91 (E): C 174.309 174.309 175.734 -1.425 RESID 91 (E): CA 55.065 55.065 55.390 -0.325 RESID 91 (E): CB 33.413 33.413 32.360 1.053 RESID 91 (E): H 8.963 8.963 8.542 0.421 RESID 92 (R): N 126.749 126.749 121.641 5.108 RESID 92 (R): HA 4.435 4.435 4.816 -0.381 RESID 92 (R): C 174.635 174.635 175.219 -0.584 RESID 92 (R): CA 54.831 54.831 55.261 -0.430 RESID 92 (R): CB 33.153 33.153 31.822 1.331 RESID 92 (R): H 8.944 8.944 8.541 0.403 RESID 93 (V): N 130.450 130.450 124.968 5.482 RESID 93 (V): HA 4.129 4.129 4.317 -0.188 RESID 93 (V): C 173.391 173.391 174.042 -0.651 RESID 93 (V): CA 61.554 61.554 60.887 0.667 RESID 93 (V): CB 34.326 34.326 34.747 -0.421 RESID 93 (V): H 9.096 9.096 8.233 0.863 RESID 94 (V): N 125.534 125.534 121.765 3.769 RESID 94 (V): HA 4.655 4.655 5.166 -0.511 RESID 94 (V): C 175.830 175.830 175.065 0.765 RESID 94 (V): CA 61.295 61.295 60.026 1.269 RESID 94 (V): CB 33.064 33.064 33.626 -0.562 RESID 94 (V): H 8.341 8.341 8.251 0.090 RESID 95 (K): N 128.357 128.357 126.961 1.396 RESID 95 (K): HA 4.884 4.884 4.713 0.171 RESID 95 (K): C 175.169 175.169 175.273 -0.104 RESID 95 (K): CA 54.736 54.736 55.154 -0.418 RESID 95 (K): CB 36.190 36.190 35.057 1.133 RESID 95 (K): H 9.158 9.158 8.928 0.230 RESID 96 (Q): N 128.341 128.341 124.036 4.305 RESID 96 (Q): HA 4.470 4.470 4.409 0.061 RESID 96 (Q): C 175.665 175.665 175.868 -0.203 RESID 96 (Q): CA 54.807 54.807 54.817 -0.010 RESID 96 (Q): CB 30.119 30.119 30.040 0.079 RESID 96 (Q): H 8.943 8.943 8.580 0.363 RESID 97 (R): N 127.147 127.147 126.177 0.970 RESID 97 (R): HA 4.439 4.439 4.337 0.102 RESID 97 (R): C 178.214 178.214 176.382 1.832 RESID 97 (R): CA 57.719 57.719 56.362 1.357 RESID 97 (R): CB 30.325 30.325 30.747 -0.422 RESID 97 (R): H 9.117 9.117 8.454 0.663 RESID 98 (L): N 125.934 125.934 124.006 1.928 RESID 98 (L): HA 4.342 4.342 4.134 0.208 RESID 98 (L): C 176.647 176.647 175.909 0.738 RESID 98 (L): CA 55.683 55.683 54.556 1.127 RESID 98 (L): CB 44.063 44.063 42.066 1.996 RESID 98 (L): H 9.054 9.054 8.701 0.353 RESID 99 (F): N 119.325 119.325 118.556 0.769 RESID 99 (F): HA 4.951 4.951 4.664 0.287 RESID 99 (F): C 173.854 173.854 175.255 -1.401 RESID 99 (F): CA 56.704 56.704 57.043 -0.339 RESID 99 (F): CB 42.755 42.755 41.038 1.717 RESID 99 (F): H 8.245 8.245 7.602 0.643 RESID 100 (G): N 104.714 104.714 110.181 -5.467 RESID 100 (G): C 176.173 176.173 174.361 1.812 RESID 100 (G): CA 44.124 44.124 44.455 -0.331 RESID 100 (G): H 8.111 8.111 7.926 0.185 RESID 101 (K): N 122.597 122.597 120.709 1.888 RESID 101 (K): HA 4.112 4.112 4.117 -0.005 RESID 101 (K): C 179.615 179.615 177.404 2.211 RESID 101 (K): CA 59.670 59.670 58.019 1.651 RESID 101 (K): CB 32.774 32.774 32.612 0.162 RESID 101 (K): H 9.134 9.134 8.569 0.565 RESID 102 (T): N 108.650 108.650 109.163 -0.513 RESID 102 (T): HA 4.339 4.339 4.265 0.074 RESID 102 (T): C 172.966 172.966 174.366 -1.400 RESID 102 (T): CA 61.304 61.304 61.960 -0.656 RESID 102 (T): CB 68.948 68.948 68.524 0.424 RESID 102 (T): H 8.982 8.982 7.678 1.304 RESID 103 (A): N 123.171 123.171 123.300 -0.129 RESID 103 (A): HA 3.367 3.367 3.740 -0.373 RESID 103 (A): C 178.082 178.082 178.349 -0.267 RESID 103 (A): CA 54.115 54.115 53.727 0.388 RESID 103 (A): CB 17.941 17.941 18.882 -0.941 RESID 103 (A): H 6.932 6.932 6.982 -0.050 RESID 104 (G): N 111.443 111.443 107.420 4.023 RESID 104 (G): C 175.274 175.274 174.296 0.978 RESID 104 (G): CA 44.484 44.484 44.679 -0.195 RESID 104 (G): H 8.545 8.545 8.333 0.212 RESID 105 (R): N 119.647 119.647 120.298 -0.651 RESID 105 (R): HA 4.417 4.417 4.393 0.024 RESID 105 (R): C 174.184 174.184 174.574 -0.390 RESID 105 (R): CA 56.744 56.744 55.280 1.464 RESID 105 (R): CB 30.741 30.741 31.494 -0.753 RESID 105 (R): H 7.646 7.646 7.428 0.218 RESID 106 (F): N 117.619 117.619 117.845 -0.226 RESID 106 (F): HA 5.423 5.423 4.714 0.709 RESID 106 (F): C 175.443 175.443 175.254 0.189 RESID 106 (F): CA 57.188 57.188 57.636 -0.448 RESID 106 (F): CB 42.528 42.528 40.999 1.529 RESID 106 (F): H 8.745 8.745 8.434 0.311 RESID 107 (D): N 119.340 119.340 125.363 -6.023 RESID 107 (D): HA 5.178 5.178 5.231 -0.053 RESID 107 (D): C 173.615 173.615 174.673 -1.058 RESID 107 (D): CA 53.703 53.703 53.999 -0.297 RESID 107 (D): CB 45.290 45.290 43.702 1.588 RESID 107 (D): H 8.858 8.858 8.516 0.342 RESID 108 (V): N 121.639 121.639 117.982 3.657 RESID 108 (V): HA 4.913 4.913 5.378 -0.465 RESID 108 (V): C 174.762 174.762 174.081 0.681 RESID 108 (V): CA 60.832 60.832 60.310 0.522 RESID 108 (V): CB 33.939 33.939 35.864 -1.925 RESID 108 (V): H 8.550 8.550 8.556 -0.006 RESID 109 (Y): N 121.685 121.685 119.114 2.571 RESID 109 (Y): HA 5.419 5.419 5.050 0.369 RESID 109 (Y): C 173.430 173.430 173.431 -0.001 RESID 109 (Y): CA 55.460 55.460 56.450 -0.990 RESID 109 (Y): CB 42.041 42.041 40.317 1.724 RESID 109 (Y): H 8.894 8.894 8.280 0.615 RESID 110 (F): N 117.355 117.355 117.189 0.166 RESID 110 (F): HA 5.845 5.845 5.761 0.084 RESID 110 (F): C 175.425 175.425 174.743 0.682 RESID 110 (F): CA 56.697 56.697 54.858 1.839 RESID 110 (F): CB 44.118 44.118 41.265 2.853 RESID 110 (F): H 8.898 8.898 7.503 1.395 RESID 111 (I): N 121.807 121.807 122.014 -0.207 RESID 111 (I): HA 5.230 5.230 4.979 0.251 RESID 111 (I): C 176.355 176.355 176.220 0.135 RESID 111 (I): CA 59.979 59.979 59.800 0.179 RESID 111 (I): CB 39.901 39.901 39.657 0.244 RESID 111 (I): H 9.660 9.660 8.333 1.327 RESID 112 (S): N 126.063 126.063 123.097 2.966 RESID 112 (S): HA 3.051 3.051 3.787 -0.736 RESID 112 (S): CA 56.697 56.697 57.138 -0.441 RESID 112 (S): CB 63.153 63.153 62.952 0.201 RESID 112 (S): H 9.416 9.416 8.550 0.866 RESID 113 (P): HA 4.259 4.259 4.145 0.114 RESID 113 (P): C 177.214 177.214 177.357 -0.143 RESID 113 (P): CA 64.914 64.914 64.854 0.060 RESID 113 (P): CB 31.428 31.428 31.636 -0.208 RESID 114 (Q): N 112.298 112.298 115.576 -3.278 RESID 114 (Q): HA 4.383 4.383 4.211 0.172 RESID 114 (Q): C 175.990 175.990 177.062 -1.072 RESID 114 (Q): CA 55.814 55.814 56.062 -0.248 RESID 114 (Q): CB 28.649 28.649 29.003 -0.354 RESID 114 (Q): H 7.175 7.175 7.719 -0.544 RESID 115 (G): N 108.911 108.911 106.510 2.401 RESID 115 (G): C 174.162 174.162 174.156 0.006 RESID 115 (G): CA 45.319 45.319 45.068 0.251 RESID 115 (G): H 8.150 8.150 8.030 0.120 RESID 116 (L): N 121.038 121.038 122.065 -1.027 RESID 116 (L): HA 4.182 4.182 4.155 0.027 RESID 116 (L): C 175.187 175.187 175.666 -0.479 RESID 116 (L): CA 54.772 54.772 54.586 0.186 RESID 116 (L): CB 42.543 42.543 42.485 0.058 RESID 116 (L): H 7.166 7.166 7.319 -0.153 RESID 117 (K): N 121.584 121.584 121.736 -0.152 RESID 117 (K): HA 5.269 5.269 4.118 1.151 RESID 117 (K): C 175.984 175.984 174.951 1.033 RESID 117 (K): CA 55.433 55.433 55.833 -0.400 RESID 117 (K): CB 34.563 34.563 33.508 1.054 RESID 117 (K): H 8.238 8.238 7.884 0.354 RESID 118 (F): N 121.828 121.828 122.881 -1.053 RESID 118 (F): HA 4.912 4.912 4.559 0.353 RESID 118 (F): C 176.449 176.449 173.757 2.692 RESID 118 (F): CA 58.006 58.006 57.217 0.789 RESID 118 (F): CB 42.968 42.968 42.429 0.539 RESID 118 (F): H 9.639 9.639 7.944 1.695 RESID 119 (R): N 119.546 119.546 119.029 0.517 RESID 119 (R): HA 5.111 5.111 4.357 0.754 RESID 119 (R): C 174.704 174.704 174.691 0.013 RESID 119 (R): CA 55.171 55.171 55.654 -0.483 RESID 119 (R): CB 31.820 31.820 31.632 0.188 RESID 119 (R): H 9.589 9.589 8.460 1.129 RESID 120 (S): N 110.737 110.737 115.209 -4.472 RESID 120 (S): HA 4.341 4.341 4.780 -0.439 RESID 120 (S): C 172.793 172.793 174.846 -2.053 RESID 120 (S): CA 56.032 56.032 57.180 -1.148 RESID 120 (S): CB 66.492 66.492 66.156 0.336 RESID 120 (S): H 7.625 7.625 7.706 -0.081 RESID 121 (K): N 125.451 125.451 124.314 1.137 RESID 121 (K): HA 3.634 3.634 4.157 -0.523 RESID 121 (K): C 178.826 178.826 178.743 0.083 RESID 121 (K): CA 59.635 59.635 59.645 -0.010 RESID 121 (K): CB 31.154 31.154 32.362 -1.208 RESID 121 (K): H 8.816 8.816 9.045 -0.229 RESID 122 (S): N 115.374 115.374 114.690 0.684 RESID 122 (S): HA 4.136 4.136 4.281 -0.145 RESID 122 (S): C 177.427 177.427 176.598 0.829 RESID 122 (S): CA 61.492 61.492 61.658 -0.166 RESID 122 (S): CB 62.342 62.342 62.894 -0.552 RESID 122 (S): H 8.834 8.834 8.267 0.567 RESID 123 (S): N 118.263 118.263 118.208 0.055 RESID 123 (S): HA 4.418 4.418 4.226 0.192 RESID 123 (S): C 178.017 178.017 176.567 1.450 RESID 123 (S): CA 61.540 61.540 61.653 -0.113 RESID 123 (S): CB 62.967 62.967 62.860 0.107 RESID 123 (S): H 8.043 8.043 7.805 0.238 RESID 124 (L): N 126.780 126.780 122.587 4.193 RESID 124 (L): HA 3.648 3.648 3.753 -0.105 RESID 124 (L): C 177.987 177.987 177.946 0.041 RESID 124 (L): CA 58.263 58.263 57.743 0.520 RESID 124 (L): CB 42.301 42.301 41.347 0.954 RESID 124 (L): H 7.686 7.686 7.732 -0.046 RESID 125 (A): N 121.665 121.665 120.669 0.996 RESID 125 (A): HA 3.690 3.690 3.951 -0.261 RESID 125 (A): C 180.032 180.032 179.693 0.339 RESID 125 (A): CA 55.687 55.687 55.216 0.471 RESID 125 (A): CB 17.880 17.880 18.398 -0.518 RESID 125 (A): H 8.912 8.912 8.385 0.527 RESID 126 (N): N 115.720 115.720 117.377 -1.657 RESID 126 (N): HA 4.493 4.493 4.611 -0.118 RESID 126 (N): C 177.174 177.174 177.257 -0.083 RESID 126 (N): CA 56.371 56.371 55.854 0.517 RESID 126 (N): CB 38.523 38.523 38.574 -0.051 RESID 126 (N): H 7.963 7.963 8.299 -0.336 RESID 127 (Y): N 121.605 121.605 122.987 -1.382 RESID 127 (Y): HA 4.289 4.289 4.173 0.116 RESID 127 (Y): C 177.895 177.895 177.641 0.254 RESID 127 (Y): CA 61.576 61.576 61.953 -0.377 RESID 127 (Y): CB 39.051 39.051 38.195 0.856 RESID 127 (Y): H 7.746 7.746 8.596 -0.850 RESID 128 (L): N 119.365 119.365 117.867 1.498 RESID 128 (L): HA 3.798 3.798 3.569 0.229 RESID 128 (L): C 179.418 179.418 179.106 0.312 RESID 128 (L): CA 57.736 57.736 57.614 0.122 RESID 128 (L): CB 40.893 40.893 41.599 -0.706 RESID 128 (L): H 8.600 8.600 8.348 0.252 RESID 129 (H): N 115.982 115.982 118.143 -2.161 RESID 129 (H): HA 4.514 4.514 4.198 0.316 RESID 129 (H): C 178.014 178.014 177.410 0.604 RESID 129 (H): CA 58.078 58.078 59.447 -1.369 RESID 129 (H): CB 29.346 29.346 29.759 -0.412 RESID 129 (H): H 8.041 8.041 7.618 0.423 RESID 130 (K): N 119.804 119.804 118.796 1.008 RESID 130 (K): HA 4.082 4.082 3.930 0.152 RESID 130 (K): C 177.320 177.320 178.423 -1.103 RESID 130 (K): CA 58.361 58.361 58.630 -0.269 RESID 130 (K): CB 32.570 32.570 32.409 0.161 RESID 130 (K): H 8.136 8.136 8.125 0.011 RESID 131 (N): N 115.918 115.918 114.991 0.927 RESID 131 (N): HA 4.656 4.656 4.533 0.123 RESID 131 (N): C 175.335 175.335 176.146 -0.811 RESID 131 (N): CA 53.590 53.590 54.106 -0.516 RESID 131 (N): CB 39.280 39.280 38.684 0.596 RESID 131 (N): H 7.663 7.663 7.669 -0.006 RESID 132 (G): N 108.472 108.472 106.729 1.743 RESID 132 (G): C 174.647 174.647 174.105 0.542 RESID 132 (G): CA 46.329 46.329 45.259 1.070 RESID 132 (G): H 7.854 7.854 7.507 0.347 RESID 133 (E): N 120.028 120.028 121.670 -1.642 RESID 133 (E): HA 4.360 4.360 4.526 -0.166 RESID 133 (E): C 177.324 177.324 175.524 1.800 RESID 133 (E): CA 56.712 56.712 55.170 1.542 RESID 133 (E): CB 29.889 29.889 30.277 -0.389 RESID 133 (E): H 8.142 8.142 7.696 0.446 RESID 134 (T): N 114.986 114.986 115.394 -0.408 RESID 134 (T): HA 4.362 4.362 4.522 -0.160 RESID 134 (T): C 174.926 174.926 175.615 -0.689 RESID 134 (T): CA 62.028 62.028 61.688 0.340 RESID 134 (T): CB 69.927 69.927 69.502 0.424 RESID 134 (T): H 8.363 8.363 8.335 0.028 RESID 135 (S): N 118.353 118.353 116.733 1.620 RESID 135 (S): HA 4.530 4.530 4.298 0.232 RESID 135 (S): C 174.284 174.284 174.784 -0.500 RESID 135 (S): CA 59.506 59.506 59.580 -0.074 RESID 135 (S): CB 63.812 63.812 63.127 0.685 RESID 135 (S): H 8.580 8.580 8.130 0.450 RESID 136 (L): N 122.995 122.995 123.798 -0.803 RESID 136 (L): HA 4.456 4.456 4.326 0.130 RESID 136 (L): C 175.105 175.105 176.421 -1.316 RESID 136 (L): CA 54.521 54.521 55.639 -1.118 RESID 136 (L): CB 44.476 44.476 42.845 1.631 RESID 136 (L): H 8.048 8.048 7.646 0.402 RESID 137 (K): N 121.086 121.086 124.337 -3.251 RESID 137 (K): CA 53.066 53.066 53.498 -0.431 RESID 137 (K): CB 33.201 33.201 32.641 0.560 RESID 137 (K): H 8.786 8.786 8.549 0.237 RESID 138 (P): HA 3.956 3.956 4.410 -0.454 RESID 138 (P): C 177.652 177.652 178.090 -0.438 RESID 138 (P): CA 66.037 66.037 65.577 0.460 RESID 138 (P): CB 31.469 31.469 31.827 -0.358 RESID 139 (E): N 113.380 113.380 114.466 -1.086 RESID 139 (E): HA 4.145 4.145 3.881 0.264 RESID 139 (E): C 176.688 176.688 176.786 -0.098 RESID 139 (E): CA 58.771 58.771 57.541 1.230 RESID 139 (E): CB 28.534 28.534 28.499 0.035 RESID 139 (E): H 8.889 8.889 8.256 0.633 RESID 140 (D): N 119.519 119.519 117.392 2.127 RESID 140 (D): HA 4.304 4.304 4.470 -0.166 RESID 140 (D): C 174.537 174.537 176.213 -1.676 RESID 140 (D): CA 55.908 55.908 55.892 0.016 RESID 140 (D): CB 40.873 40.873 41.329 -0.456 RESID 140 (D): H 8.027 8.027 8.270 -0.243 RESID 141 (F): N 118.825 118.825 117.631 1.194 RESID 141 (F): HA 3.867 3.867 4.376 -0.509 RESID 141 (F): C 173.522 173.522 174.036 -0.514 RESID 141 (F): CA 57.268 57.268 56.723 0.545 RESID 141 (F): CB 39.479 39.479 39.089 0.390 RESID 141 (F): H 7.539 7.539 7.154 0.385 RESID 142 (D): N 122.733 122.733 125.218 -2.485 RESID 142 (D): HA 4.882 4.882 4.734 0.148 RESID 142 (D): C 176.424 176.424 175.817 0.607 RESID 142 (D): CA 53.623 53.623 52.645 0.979 RESID 142 (D): CB 41.683 41.683 42.879 -1.196 RESID 142 (D): H 8.546 8.546 8.481 0.065 RESID 143 (F): N 127.545 127.545 122.486 5.059 RESID 143 (F): HA 4.508 4.508 4.749 -0.241 RESID 143 (F): C 174.878 174.878 175.364 -0.486 RESID 143 (F): CA 59.002 59.002 58.622 0.380 RESID 143 (F): CB 39.504 39.504 39.048 0.456 RESID 143 (F): H 9.406 9.406 8.564 0.842 RESID 144 (T): N 114.719 114.719 116.865 -2.146 RESID 144 (T): HA 4.581 4.581 3.664 0.917 RESID 144 (T): CA 62.519 62.519 62.185 0.334 RESID 144 (T): CB 70.241 70.241 68.899 1.342 RESID 144 (T): H 8.360 8.360 6.757 1.603 RESID 145 (V): HA 3.992 3.992 3.818 0.174 RESID 145 (V): C 176.097 176.097 175.412 0.685 RESID 145 (V): CA 62.742 62.742 62.882 -0.140 RESID 145 (V): CB 32.515 32.515 32.267 0.248 RESID 145 (V): H 8.856 8.856 7.866 0.990 RESID 146 (L): N 124.454 124.454 122.021 2.433 RESID 146 (L): HA 4.366 4.366 3.996 0.370 RESID 146 (L): C 176.924 176.924 176.939 -0.015 RESID 146 (L): CA 54.963 54.963 56.169 -1.206 RESID 146 (L): CB 42.438 42.438 39.724 2.714 RESID 146 (L): H 8.082 8.082 8.195 -0.113 RESID 147 (S): N 117.581 117.581 119.843 -2.262 RESID 147 (S): HA 4.589 4.589 4.193 0.396 RESID 147 (S): C 173.419 173.419 174.467 -1.048 RESID 147 (S): CA 58.281 58.281 58.236 0.045 RESID 147 (S): CB 63.886 63.886 63.660 0.226 RESID 147 (S): H 8.216 8.216 8.771 -0.555 N HA C CA CB H RESID 80 (T): 3.228 -0.014 0.166 0.404 0.319 0.152 RESID 81 (E): 0.968 -0.123 -0.957 0.383 0.219 0.347 RESID 82 (C): -0.219 0.066 -1.228 -0.008 -1.377 -0.285 RESID 83 (R): 4.718 0.018 0.542 -0.635 -0.420 -0.378 RESID 84 (K): 5.516 ----- 2.241 -0.466 1.353 0.637 RESID 85 (S): 3.381 -0.166 0.782 -0.777 -2.051 0.246 RESID 86 (V): 0.421 -0.154 ----- 0.741 0.747 0.766 RESID 87 (P): ----- -0.239 -1.694 0.964 -0.247 ----- RESID 88 (C): -2.067 -0.136 0.219 0.084 -1.488 -0.356 RESID 89 (G): 3.695 ----- 0.777 0.595 ----- 0.376 RESID 90 (W): 1.432 0.030 -1.302 0.768 -1.157 0.939 RESID 91 (E): -1.389 0.038 -1.425 -0.325 1.053 0.421 RESID 92 (R): 5.108 -0.381 -0.584 -0.430 1.331 0.403 RESID 93 (V): 5.482 -0.188 -0.651 0.667 -0.421 0.863 RESID 94 (V): 3.769 -0.511 0.765 1.269 -0.562 0.090 RESID 95 (K): 1.396 0.171 -0.104 -0.418 1.133 0.230 RESID 96 (Q): 4.305 0.061 -0.203 -0.010 0.079 0.363 RESID 97 (R): 0.970 0.102 1.832 1.357 -0.422 0.663 RESID 98 (L): 1.928 0.208 0.738 1.127 1.996 0.353 RESID 99 (F): 0.769 0.287 -1.401 -0.339 1.717 0.643 RESID 100 (G): -5.467 ----- 1.812 -0.331 ----- 0.185 RESID 101 (K): 1.888 -0.005 2.211 1.651 0.162 0.565 RESID 102 (T): -0.513 0.074 -1.400 -0.656 0.424 1.304 RESID 103 (A): -0.129 -0.373 -0.267 0.388 -0.941 -0.050 RESID 104 (G): 4.023 ----- 0.978 -0.195 ----- 0.212 RESID 105 (R): -0.651 0.024 -0.390 1.464 -0.753 0.218 RESID 106 (F): -0.226 0.709 0.189 -0.448 1.529 0.311 RESID 107 (D): -6.023 -0.053 -1.058 -0.297 1.588 0.342 RESID 108 (V): 3.657 -0.465 0.681 0.522 -1.925 -0.006 RESID 109 (Y): 2.571 0.369 -0.001 -0.990 1.724 0.615 RESID 110 (F): 0.166 0.084 0.682 1.839 2.853 1.395 RESID 111 (I): -0.207 0.251 0.135 0.179 0.244 1.327 RESID 112 (S): 2.966 -0.736 ----- -0.441 0.201 0.866 RESID 113 (P): ----- 0.114 -0.143 0.060 -0.208 ----- RESID 114 (Q): -3.278 0.172 -1.072 -0.248 -0.354 -0.544 RESID 115 (G): 2.401 ----- 0.006 0.251 ----- 0.120 RESID 116 (L): -1.027 0.027 -0.479 0.186 0.058 -0.153 RESID 117 (K): -0.152 1.151 1.033 -0.400 1.054 0.354 RESID 118 (F): -1.053 0.353 2.692 0.789 0.539 1.695 RESID 119 (R): 0.517 0.754 0.013 -0.483 0.188 1.129 RESID 120 (S): -4.472 -0.439 -2.053 -1.148 0.336 -0.081 RESID 121 (K): 1.137 -0.523 0.083 -0.010 -1.208 -0.229 RESID 122 (S): 0.684 -0.145 0.829 -0.166 -0.552 0.567 RESID 123 (S): 0.055 0.192 1.450 -0.113 0.107 0.238 RESID 124 (L): 4.193 -0.105 0.041 0.520 0.954 -0.046 RESID 125 (A): 0.996 -0.261 0.339 0.471 -0.518 0.527 RESID 126 (N): -1.657 -0.118 -0.083 0.517 -0.051 -0.336 RESID 127 (Y): -1.382 0.116 0.254 -0.377 0.856 -0.850 RESID 128 (L): 1.498 0.229 0.312 0.122 -0.706 0.252 RESID 129 (H): -2.161 0.316 0.604 -1.369 -0.412 0.423 RESID 130 (K): 1.008 0.152 -1.103 -0.269 0.161 0.011 RESID 131 (N): 0.927 0.123 -0.811 -0.516 0.596 -0.006 RESID 132 (G): 1.743 ----- 0.542 1.070 ----- 0.347 RESID 133 (E): -1.642 -0.166 1.800 1.542 -0.389 0.446 RESID 134 (T): -0.408 -0.160 -0.689 0.340 0.424 0.028 RESID 135 (S): 1.620 0.232 -0.500 -0.074 0.685 0.450 RESID 136 (L): -0.803 0.130 -1.316 -1.118 1.631 0.402 RESID 137 (K): -3.251 ----- ----- -0.431 0.560 0.237 RESID 138 (P): ----- -0.454 -0.438 0.460 -0.358 ----- RESID 139 (E): -1.086 0.264 -0.098 1.230 0.035 0.633 RESID 140 (D): 2.127 -0.166 -1.676 0.016 -0.456 -0.243 RESID 141 (F): 1.194 -0.509 -0.514 0.545 0.390 0.385 RESID 142 (D): -2.485 0.148 0.607 0.979 -1.196 0.065 RESID 143 (F): 5.059 -0.241 -0.486 0.380 0.456 0.842 RESID 144 (T): -2.146 0.917 ----- 0.334 1.342 1.603 RESID 145 (V): ----- 0.174 0.685 -0.140 0.248 0.990 RESID 146 (L): 2.433 0.370 -0.015 -1.206 2.714 -0.113 RESID 147 (S): -2.262 0.396 -1.048 0.045 0.226 -0.555 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 64 Average Difference: -0.684 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 70 Average Difference: -0.079 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 65 Average Difference: -0.026 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 0.727 ppm Count: 69 Average Difference: -0.126 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 64 Average Difference: -0.235 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 65 Average Difference: -0.344 +/- 0.510 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 173.710 1.250 RESID 79 (S): CA 58.539 58.539 58.413 0.127 RESID 79 (S): CB 64.005 64.005 64.835 -0.830 RESID 80 (T): N 115.664 115.664 113.392 2.272 RESID 80 (T): HA 4.389 4.389 4.404 -0.015 RESID 80 (T): C 174.574 174.574 173.519 1.055 RESID 80 (T): CA 62.123 62.123 62.340 -0.217 RESID 80 (T): CB 69.660 69.660 69.318 0.342 RESID 80 (T): H 8.340 8.340 8.582 -0.241 RESID 81 (E): N 123.120 123.120 122.206 0.914 RESID 81 (E): HA 4.315 4.315 4.530 -0.215 RESID 81 (E): C 176.123 176.123 174.662 1.461 RESID 81 (E): CA 56.672 56.672 56.407 0.265 RESID 81 (E): CB 30.260 30.260 30.942 -0.682 RESID 81 (E): H 8.434 8.434 8.198 0.236 RESID 82 (C): N 120.924 120.924 122.605 -1.681 RESID 82 (C): HA 4.485 4.485 4.852 -0.367 RESID 82 (C): C 174.341 174.341 174.269 0.072 RESID 82 (C): CA 58.456 58.456 57.478 0.978 RESID 82 (C): CB 27.989 27.989 29.537 -1.548 RESID 82 (C): H 8.392 8.392 8.212 0.180 RESID 83 (R): N 124.156 124.156 122.012 2.144 RESID 83 (R): HA 4.367 4.367 4.311 0.056 RESID 83 (R): C 176.140 176.140 175.794 0.346 RESID 83 (R): CA 56.268 56.268 55.859 0.409 RESID 83 (R): CB 30.862 30.862 30.524 0.338 RESID 83 (R): H 8.478 8.478 8.404 0.074 RESID 84 (K): N 122.766 122.766 121.706 1.060 RESID 84 (K): C 176.555 176.555 176.755 -0.200 RESID 84 (K): CA 55.975 55.975 57.208 -1.233 RESID 84 (K): CB 33.334 33.334 32.739 0.595 RESID 84 (K): H 8.413 8.413 8.506 -0.093 RESID 85 (S): N 118.305 118.305 114.556 3.749 RESID 85 (S): HA 4.408 4.408 4.456 -0.048 RESID 85 (S): C 173.669 173.669 173.508 0.161 RESID 85 (S): CA 58.288 58.288 58.455 -0.167 RESID 85 (S): CB 63.932 63.932 64.774 -0.842 RESID 85 (S): H 8.440 8.440 8.524 -0.084 RESID 86 (V): N 123.628 123.628 123.995 -0.367 RESID 86 (V): HA 4.285 4.285 4.513 -0.228 RESID 86 (V): CA 60.169 60.169 59.950 0.219 RESID 86 (V): CB 33.380 33.380 33.272 0.108 RESID 86 (V): H 8.279 8.279 8.171 0.108 RESID 87 (P): HA 4.201 4.201 4.307 -0.106 RESID 87 (P): C 175.673 175.673 176.752 -1.079 RESID 87 (P): CA 63.622 63.622 62.722 0.900 RESID 87 (P): CB 32.040 32.040 31.897 0.143 RESID 88 (C): N 120.983 120.983 121.635 -0.652 RESID 88 (C): HA 4.244 4.244 4.328 -0.084 RESID 88 (C): C 176.345 176.345 176.166 0.179 RESID 88 (C): CA 61.162 61.162 61.393 -0.231 RESID 88 (C): CB 26.920 26.920 28.016 -1.096 RESID 88 (C): H 8.393 8.393 8.576 -0.183 RESID 89 (G): N 115.997 115.997 113.718 2.279 RESID 89 (G): C 174.168 174.168 173.972 0.196 RESID 89 (G): CA 45.450 45.450 45.082 0.368 RESID 89 (G): H 9.011 9.011 8.687 0.324 RESID 90 (W): N 121.603 121.603 120.869 0.734 RESID 90 (W): HA 4.972 4.972 5.205 -0.233 RESID 90 (W): C 175.327 175.327 176.731 -1.404 RESID 90 (W): CA 57.469 57.469 56.305 1.164 RESID 90 (W): CB 29.505 29.505 30.482 -0.977 RESID 90 (W): H 8.406 8.406 7.712 0.694 RESID 91 (E): N 119.691 119.691 121.102 -1.411 RESID 91 (E): HA 4.851 4.851 4.874 -0.023 RESID 91 (E): C 174.309 174.309 174.747 -0.438 RESID 91 (E): CA 55.065 55.065 55.186 -0.121 RESID 91 (E): CB 33.413 33.413 33.665 -0.252 RESID 91 (E): H 8.963 8.963 8.392 0.571 RESID 92 (R): N 126.749 126.749 122.948 3.801 RESID 92 (R): HA 4.435 4.435 5.027 -0.592 RESID 92 (R): C 174.635 174.635 175.165 -0.530 RESID 92 (R): CA 54.831 54.831 55.149 -0.318 RESID 92 (R): CB 33.153 33.153 31.948 1.205 RESID 92 (R): H 8.944 8.944 8.551 0.393 RESID 93 (V): N 130.450 130.450 126.582 3.868 RESID 93 (V): HA 4.129 4.129 4.311 -0.182 RESID 93 (V): C 173.391 173.391 174.030 -0.639 RESID 93 (V): CA 61.554 61.554 60.344 1.210 RESID 93 (V): CB 34.326 34.326 35.514 -1.188 RESID 93 (V): H 9.096 9.096 8.058 1.038 RESID 94 (V): N 125.534 125.534 120.378 5.156 RESID 94 (V): HA 4.655 4.655 5.021 -0.366 RESID 94 (V): C 175.830 175.830 174.949 0.881 RESID 94 (V): CA 61.295 61.295 59.556 1.739 RESID 94 (V): CB 33.064 33.064 34.046 -0.982 RESID 94 (V): H 8.341 8.341 8.119 0.222 RESID 95 (K): N 128.357 128.357 124.975 3.382 RESID 95 (K): HA 4.884 4.884 4.729 0.155 RESID 95 (K): C 175.169 175.169 175.062 0.107 RESID 95 (K): CA 54.736 54.736 55.053 -0.317 RESID 95 (K): CB 36.190 36.190 35.842 0.348 RESID 95 (K): H 9.158 9.158 8.713 0.445 RESID 96 (Q): N 128.341 128.341 125.088 3.253 RESID 96 (Q): HA 4.470 4.470 4.016 0.454 RESID 96 (Q): C 175.665 175.665 175.678 -0.013 RESID 96 (Q): CA 54.807 54.807 55.776 -0.969 RESID 96 (Q): CB 30.119 30.119 29.400 0.719 RESID 96 (Q): H 8.943 8.943 8.708 0.235 RESID 97 (R): N 127.147 127.147 127.616 -0.469 RESID 97 (R): HA 4.439 4.439 4.297 0.142 RESID 97 (R): C 178.214 178.214 174.776 3.438 RESID 97 (R): CA 57.719 57.719 56.737 0.982 RESID 97 (R): CB 30.325 30.325 31.411 -1.086 RESID 97 (R): H 9.117 9.117 8.025 1.092 RESID 98 (L): N 125.934 125.934 125.447 0.487 RESID 98 (L): HA 4.342 4.342 4.411 -0.069 RESID 98 (L): C 176.647 176.647 175.565 1.082 RESID 98 (L): CA 55.683 55.683 54.414 1.269 RESID 98 (L): CB 44.063 44.063 42.161 1.902 RESID 98 (L): H 9.054 9.054 8.330 0.724 RESID 99 (F): N 119.325 119.325 122.200 -2.875 RESID 99 (F): HA 4.951 4.951 4.679 0.272 RESID 99 (F): C 173.854 173.854 175.670 -1.816 RESID 99 (F): CA 56.704 56.704 58.349 -1.645 RESID 99 (F): CB 42.755 42.755 40.459 2.296 RESID 99 (F): H 8.245 8.245 8.292 -0.047 RESID 100 (G): N 104.714 104.714 107.886 -3.172 RESID 100 (G): C 176.173 176.173 174.366 1.807 RESID 100 (G): CA 44.124 44.124 45.726 -1.602 RESID 100 (G): H 8.111 8.111 8.482 -0.371 RESID 101 (K): N 122.597 122.597 119.808 2.789 RESID 101 (K): HA 4.112 4.112 4.221 -0.109 RESID 101 (K): C 179.615 179.615 177.240 2.375 RESID 101 (K): CA 59.670 59.670 58.200 1.470 RESID 101 (K): CB 32.774 32.774 32.197 0.577 RESID 101 (K): H 9.134 9.134 8.251 0.883 RESID 102 (T): N 108.650 108.650 109.972 -1.322 RESID 102 (T): HA 4.339 4.339 4.355 -0.016 RESID 102 (T): C 172.966 172.966 174.350 -1.384 RESID 102 (T): CA 61.304 61.304 61.269 0.035 RESID 102 (T): CB 68.948 68.948 69.341 -0.393 RESID 102 (T): H 8.982 8.982 7.774 1.208 RESID 103 (A): N 123.171 123.171 123.814 -0.643 RESID 103 (A): HA 3.367 3.367 3.915 -0.548 RESID 103 (A): C 178.082 178.082 178.794 -0.712 RESID 103 (A): CA 54.115 54.115 53.914 0.201 RESID 103 (A): CB 17.941 17.941 18.798 -0.857 RESID 103 (A): H 6.932 6.932 7.665 -0.733 RESID 104 (G): N 111.443 111.443 106.734 4.709 RESID 104 (G): C 175.274 175.274 173.800 1.474 RESID 104 (G): CA 44.484 44.484 44.928 -0.444 RESID 104 (G): H 8.545 8.545 8.604 -0.059 RESID 105 (R): N 119.647 119.647 120.939 -1.292 RESID 105 (R): HA 4.417 4.417 4.564 -0.147 RESID 105 (R): C 174.184 174.184 174.404 -0.220 RESID 105 (R): CA 56.744 56.744 54.984 1.760 RESID 105 (R): CB 30.741 30.741 31.922 -1.181 RESID 105 (R): H 7.646 7.646 7.351 0.295 RESID 106 (F): N 117.619 117.619 123.765 -6.146 RESID 106 (F): HA 5.423 5.423 5.005 0.418 RESID 106 (F): C 175.443 175.443 175.715 -0.272 RESID 106 (F): CA 57.188 57.188 57.307 -0.119 RESID 106 (F): CB 42.528 42.528 41.180 1.348 RESID 106 (F): H 8.745 8.745 8.865 -0.120 RESID 107 (D): N 119.340 119.340 125.093 -5.753 RESID 107 (D): HA 5.178 5.178 5.162 0.016 RESID 107 (D): C 173.615 173.615 174.669 -1.054 RESID 107 (D): CA 53.703 53.703 53.962 -0.260 RESID 107 (D): CB 45.290 45.290 43.420 1.870 RESID 107 (D): H 8.858 8.858 8.868 -0.010 RESID 108 (V): N 121.639 121.639 118.580 3.059 RESID 108 (V): HA 4.913 4.913 5.001 -0.088 RESID 108 (V): C 174.762 174.762 173.933 0.829 RESID 108 (V): CA 60.832 60.832 59.505 1.327 RESID 108 (V): CB 33.939 33.939 35.382 -1.443 RESID 108 (V): H 8.550 8.550 8.422 0.128 RESID 109 (Y): N 121.685 121.685 118.029 3.656 RESID 109 (Y): HA 5.419 5.419 5.048 0.371 RESID 109 (Y): C 173.430 173.430 173.209 0.221 RESID 109 (Y): CA 55.460 55.460 55.941 -0.481 RESID 109 (Y): CB 42.041 42.041 39.509 2.532 RESID 109 (Y): H 8.894 8.894 7.510 1.384 RESID 110 (F): N 117.355 117.355 118.690 -1.335 RESID 110 (F): HA 5.845 5.845 5.386 0.459 RESID 110 (F): C 175.425 175.425 175.324 0.101 RESID 110 (F): CA 56.697 56.697 56.736 -0.039 RESID 110 (F): CB 44.118 44.118 41.544 2.574 RESID 110 (F): H 8.898 8.898 8.324 0.574 RESID 111 (I): N 121.807 121.807 123.646 -1.839 RESID 111 (I): HA 5.230 5.230 4.671 0.559 RESID 111 (I): C 176.355 176.355 175.693 0.662 RESID 111 (I): CA 59.979 59.979 58.248 1.730 RESID 111 (I): CB 39.901 39.901 38.708 1.193 RESID 111 (I): H 9.660 9.660 8.914 0.746 RESID 112 (S): N 126.063 126.063 123.208 2.855 RESID 112 (S): HA 3.051 3.051 4.167 -1.116 RESID 112 (S): CA 56.697 56.697 55.915 0.782 RESID 112 (S): CB 63.153 63.153 62.677 0.476 RESID 112 (S): H 9.416 9.416 8.437 0.979 RESID 113 (P): HA 4.259 4.259 4.248 0.011 RESID 113 (P): C 177.214 177.214 177.252 -0.038 RESID 113 (P): CA 64.914 64.914 65.570 -0.656 RESID 113 (P): CB 31.428 31.428 31.649 -0.221 RESID 114 (Q): N 112.298 112.298 116.112 -3.814 RESID 114 (Q): HA 4.383 4.383 4.296 0.087 RESID 114 (Q): C 175.990 175.990 176.930 -0.940 RESID 114 (Q): CA 55.814 55.814 55.714 0.100 RESID 114 (Q): CB 28.649 28.649 28.094 0.555 RESID 114 (Q): H 7.175 7.175 7.832 -0.657 RESID 115 (G): N 108.911 108.911 106.370 2.541 RESID 115 (G): C 174.162 174.162 173.977 0.185 RESID 115 (G): CA 45.319 45.319 45.269 0.050 RESID 115 (G): H 8.150 8.150 8.298 -0.148 RESID 116 (L): N 121.038 121.038 122.181 -1.143 RESID 116 (L): HA 4.182 4.182 4.053 0.129 RESID 116 (L): C 175.187 175.187 175.464 -0.277 RESID 116 (L): CA 54.772 54.772 54.359 0.413 RESID 116 (L): CB 42.543 42.543 41.970 0.573 RESID 116 (L): H 7.166 7.166 7.239 -0.073 RESID 117 (K): N 121.584 121.584 122.460 -0.876 RESID 117 (K): HA 5.269 5.269 4.464 0.805 RESID 117 (K): C 175.984 175.984 174.991 0.993 RESID 117 (K): CA 55.433 55.433 54.545 0.888 RESID 117 (K): CB 34.563 34.563 34.238 0.325 RESID 117 (K): H 8.238 8.238 7.828 0.410 RESID 118 (F): N 121.828 121.828 121.384 0.444 RESID 118 (F): HA 4.912 4.912 4.692 0.220 RESID 118 (F): C 176.449 176.449 174.762 1.687 RESID 118 (F): CA 58.006 58.006 57.317 0.689 RESID 118 (F): CB 42.968 42.968 41.645 1.323 RESID 118 (F): H 9.639 9.639 7.991 1.648 RESID 119 (R): N 119.546 119.546 121.482 -1.936 RESID 119 (R): HA 5.111 5.111 4.728 0.383 RESID 119 (R): C 174.704 174.704 175.764 -1.060 RESID 119 (R): CA 55.171 55.171 55.881 -0.710 RESID 119 (R): CB 31.820 31.820 32.032 -0.212 RESID 119 (R): H 9.589 9.589 8.866 0.723 RESID 120 (S): N 110.737 110.737 115.845 -5.108 RESID 120 (S): HA 4.341 4.341 4.945 -0.604 RESID 120 (S): C 172.793 172.793 174.167 -1.374 RESID 120 (S): CA 56.032 56.032 57.433 -1.401 RESID 120 (S): CB 66.492 66.492 66.391 0.100 RESID 120 (S): H 7.625 7.625 7.808 -0.183 RESID 121 (K): N 125.451 125.451 121.749 3.702 RESID 121 (K): HA 3.634 3.634 4.369 -0.735 RESID 121 (K): C 178.826 178.826 178.737 0.089 RESID 121 (K): CA 59.635 59.635 59.715 -0.080 RESID 121 (K): CB 31.154 31.154 32.244 -1.090 RESID 121 (K): H 8.816 8.816 9.003 -0.187 RESID 122 (S): N 115.374 115.374 115.044 0.330 RESID 122 (S): HA 4.136 4.136 4.284 -0.148 RESID 122 (S): C 177.427 177.427 176.526 0.901 RESID 122 (S): CA 61.492 61.492 61.563 -0.071 RESID 122 (S): CB 62.342 62.342 62.726 -0.384 RESID 122 (S): H 8.834 8.834 8.310 0.524 RESID 123 (S): N 118.263 118.263 118.563 -0.300 RESID 123 (S): HA 4.418 4.418 4.370 0.048 RESID 123 (S): C 178.017 178.017 176.822 1.195 RESID 123 (S): CA 61.540 61.540 61.276 0.264 RESID 123 (S): CB 62.967 62.967 62.692 0.275 RESID 123 (S): H 8.043 8.043 7.873 0.170 RESID 124 (L): N 126.780 126.780 122.534 4.246 RESID 124 (L): HA 3.648 3.648 3.400 0.248 RESID 124 (L): C 177.987 177.987 177.802 0.185 RESID 124 (L): CA 58.263 58.263 57.386 0.877 RESID 124 (L): CB 42.301 42.301 41.275 1.026 RESID 124 (L): H 7.686 7.686 7.296 0.390 RESID 125 (A): N 121.665 121.665 121.084 0.581 RESID 125 (A): HA 3.690 3.690 3.912 -0.222 RESID 125 (A): C 180.032 180.032 179.618 0.414 RESID 125 (A): CA 55.687 55.687 55.154 0.533 RESID 125 (A): CB 17.880 17.880 18.379 -0.499 RESID 125 (A): H 8.912 8.912 8.284 0.628 RESID 126 (N): N 115.720 115.720 117.145 -1.425 RESID 126 (N): HA 4.493 4.493 4.520 -0.027 RESID 126 (N): C 177.174 177.174 177.306 -0.132 RESID 126 (N): CA 56.371 56.371 56.785 -0.414 RESID 126 (N): CB 38.523 38.523 38.739 -0.216 RESID 126 (N): H 7.963 7.963 8.144 -0.181 RESID 127 (Y): N 121.605 121.605 122.561 -0.956 RESID 127 (Y): HA 4.289 4.289 4.276 0.013 RESID 127 (Y): C 177.895 177.895 176.904 0.991 RESID 127 (Y): CA 61.576 61.576 60.948 0.628 RESID 127 (Y): CB 39.051 39.051 38.307 0.744 RESID 127 (Y): H 7.746 7.746 7.886 -0.140 RESID 128 (L): N 119.365 119.365 118.246 1.119 RESID 128 (L): HA 3.798 3.798 3.408 0.390 RESID 128 (L): C 179.418 179.418 178.939 0.479 RESID 128 (L): CA 57.736 57.736 58.098 -0.362 RESID 128 (L): CB 40.893 40.893 41.377 -0.484 RESID 128 (L): H 8.600 8.600 8.120 0.480 RESID 129 (H): N 115.982 115.982 117.683 -1.701 RESID 129 (H): HA 4.514 4.514 4.256 0.258 RESID 129 (H): C 178.014 178.014 177.409 0.605 RESID 129 (H): CA 58.078 58.078 59.123 -1.045 RESID 129 (H): CB 29.346 29.346 29.854 -0.508 RESID 129 (H): H 8.041 8.041 7.809 0.232 RESID 130 (K): N 119.804 119.804 118.713 1.091 RESID 130 (K): HA 4.082 4.082 4.029 0.053 RESID 130 (K): C 177.320 177.320 178.079 -0.759 RESID 130 (K): CA 58.361 58.361 58.738 -0.377 RESID 130 (K): CB 32.570 32.570 32.498 0.071 RESID 130 (K): H 8.136 8.136 7.990 0.146 RESID 131 (N): N 115.918 115.918 113.908 2.010 RESID 131 (N): HA 4.656 4.656 4.704 -0.048 RESID 131 (N): C 175.335 175.335 176.100 -0.765 RESID 131 (N): CA 53.590 53.590 53.103 0.487 RESID 131 (N): CB 39.280 39.280 39.171 0.109 RESID 131 (N): H 7.663 7.663 7.628 0.035 RESID 132 (G): N 108.472 108.472 108.051 0.421 RESID 132 (G): C 174.647 174.647 174.963 -0.316 RESID 132 (G): CA 46.329 46.329 45.635 0.694 RESID 132 (G): H 7.854 7.854 7.911 -0.057 RESID 133 (E): N 120.028 120.028 120.171 -0.143 RESID 133 (E): HA 4.360 4.360 4.174 0.186 RESID 133 (E): C 177.324 177.324 176.183 1.141 RESID 133 (E): CA 56.712 56.712 55.284 1.428 RESID 133 (E): CB 29.889 29.889 28.522 1.367 RESID 133 (E): H 8.142 8.142 7.754 0.388 RESID 134 (T): N 114.986 114.986 112.263 2.723 RESID 134 (T): HA 4.362 4.362 4.018 0.344 RESID 134 (T): C 174.926 174.926 174.113 0.813 RESID 134 (T): CA 62.028 62.028 63.643 -1.615 RESID 134 (T): CB 69.927 69.927 68.243 1.683 RESID 134 (T): H 8.363 8.363 7.705 0.658 RESID 135 (S): N 118.353 118.353 119.096 -0.743 RESID 135 (S): HA 4.530 4.530 4.520 0.010 RESID 135 (S): C 174.284 174.284 174.180 0.104 RESID 135 (S): CA 59.506 59.506 58.332 1.174 RESID 135 (S): CB 63.812 63.812 64.067 -0.255 RESID 135 (S): H 8.580 8.580 7.963 0.617 RESID 136 (L): N 122.995 122.995 124.131 -1.136 RESID 136 (L): HA 4.456 4.456 4.281 0.175 RESID 136 (L): C 175.105 175.105 176.634 -1.529 RESID 136 (L): CA 54.521 54.521 54.897 -0.376 RESID 136 (L): CB 44.476 44.476 42.040 2.436 RESID 136 (L): H 8.048 8.048 8.367 -0.319 RESID 137 (K): N 121.086 121.086 123.092 -2.006 RESID 137 (K): CA 53.066 53.066 54.061 -0.995 RESID 137 (K): CB 33.201 33.201 32.578 0.623 RESID 137 (K): H 8.786 8.786 8.132 0.654 RESID 138 (P): HA 3.956 3.956 4.684 -0.728 RESID 138 (P): C 177.652 177.652 177.824 -0.172 RESID 138 (P): CA 66.037 66.037 65.382 0.655 RESID 138 (P): CB 31.469 31.469 31.987 -0.518 RESID 139 (E): N 113.380 113.380 116.972 -3.592 RESID 139 (E): HA 4.145 4.145 4.008 0.137 RESID 139 (E): C 176.688 176.688 176.708 -0.020 RESID 139 (E): CA 58.771 58.771 57.544 1.227 RESID 139 (E): CB 28.534 28.534 28.642 -0.108 RESID 139 (E): H 8.889 8.889 8.410 0.479 RESID 140 (D): N 119.519 119.519 117.799 1.720 RESID 140 (D): HA 4.304 4.304 4.493 -0.189 RESID 140 (D): C 174.537 174.537 176.018 -1.481 RESID 140 (D): CA 55.908 55.908 55.602 0.306 RESID 140 (D): CB 40.873 40.873 41.508 -0.634 RESID 140 (D): H 8.027 8.027 7.683 0.344 RESID 141 (F): N 118.825 118.825 118.096 0.729 RESID 141 (F): HA 3.867 3.867 4.445 -0.578 RESID 141 (F): C 173.522 173.522 174.100 -0.578 RESID 141 (F): CA 57.268 57.268 56.671 0.597 RESID 141 (F): CB 39.479 39.479 39.457 0.022 RESID 141 (F): H 7.539 7.539 7.308 0.231 RESID 142 (D): N 122.733 122.733 125.072 -2.339 RESID 142 (D): HA 4.882 4.882 4.711 0.171 RESID 142 (D): C 176.424 176.424 175.264 1.160 RESID 142 (D): CA 53.623 53.623 52.890 0.733 RESID 142 (D): CB 41.683 41.683 43.516 -1.833 RESID 142 (D): H 8.546 8.546 8.447 0.099 RESID 143 (F): N 127.545 127.545 121.022 6.523 RESID 143 (F): HA 4.508 4.508 5.212 -0.704 RESID 143 (F): C 174.878 174.878 175.284 -0.406 RESID 143 (F): CA 59.002 59.002 58.258 0.744 RESID 143 (F): CB 39.504 39.504 39.926 -0.422 RESID 143 (F): H 9.406 9.406 8.835 0.571 RESID 144 (T): N 114.719 114.719 118.816 -4.097 RESID 144 (T): HA 4.581 4.581 4.263 0.318 RESID 144 (T): CA 62.519 62.519 62.059 0.461 RESID 144 (T): CB 70.241 70.241 69.362 0.879 RESID 144 (T): H 8.360 8.360 8.336 0.024 RESID 145 (V): HA 3.992 3.992 4.506 -0.514 RESID 145 (V): C 176.097 176.097 175.348 0.749 RESID 145 (V): CA 62.742 62.742 63.293 -0.551 RESID 145 (V): CB 32.515 32.515 33.013 -0.498 RESID 145 (V): H 8.856 8.856 8.542 0.314 RESID 146 (L): N 124.454 124.454 120.464 3.990 RESID 146 (L): HA 4.366 4.366 4.729 -0.363 RESID 146 (L): C 176.924 176.924 176.933 -0.009 RESID 146 (L): CA 54.963 54.963 54.232 0.731 RESID 146 (L): CB 42.438 42.438 42.242 0.196 RESID 146 (L): H 8.082 8.082 7.760 0.322 RESID 147 (S): N 117.581 117.581 119.567 -1.986 RESID 147 (S): HA 4.589 4.589 4.071 0.518 RESID 147 (S): C 173.419 173.419 174.937 -1.518 RESID 147 (S): CA 58.281 58.281 58.892 -0.611 RESID 147 (S): CB 63.886 63.886 63.098 0.788 RESID 147 (S): H 8.216 8.216 8.626 -0.410 N HA C CA CB H RESID 80 (T): 2.272 -0.015 1.055 -0.217 0.342 -0.241 RESID 81 (E): 0.914 -0.215 1.461 0.265 -0.682 0.236 RESID 82 (C): -1.681 -0.367 0.072 0.978 -1.548 0.180 RESID 83 (R): 2.144 0.056 0.346 0.409 0.338 0.074 RESID 84 (K): 1.060 ----- -0.200 -1.233 0.595 -0.093 RESID 85 (S): 3.749 -0.048 0.161 -0.167 -0.842 -0.084 RESID 86 (V): -0.367 -0.228 ----- 0.219 0.108 0.108 RESID 87 (P): ----- -0.106 -1.079 0.900 0.143 ----- RESID 88 (C): -0.652 -0.084 0.179 -0.231 -1.096 -0.183 RESID 89 (G): 2.279 ----- 0.196 0.368 ----- 0.324 RESID 90 (W): 0.734 -0.233 -1.404 1.164 -0.977 0.694 RESID 91 (E): -1.411 -0.023 -0.438 -0.121 -0.252 0.571 RESID 92 (R): 3.801 -0.592 -0.530 -0.318 1.205 0.393 RESID 93 (V): 3.868 -0.182 -0.639 1.210 -1.188 1.038 RESID 94 (V): 5.156 -0.366 0.881 1.739 -0.982 0.222 RESID 95 (K): 3.382 0.155 0.107 -0.317 0.348 0.445 RESID 96 (Q): 3.253 0.454 -0.013 -0.969 0.719 0.235 RESID 97 (R): -0.469 0.142 3.438 0.982 -1.086 1.092 RESID 98 (L): 0.487 -0.069 1.082 1.269 1.902 0.724 RESID 99 (F): -2.875 0.272 -1.816 -1.645 2.296 -0.047 RESID 100 (G): -3.172 ----- 1.807 -1.602 ----- -0.371 RESID 101 (K): 2.789 -0.109 2.375 1.470 0.577 0.883 RESID 102 (T): -1.322 -0.016 -1.384 0.035 -0.393 1.208 RESID 103 (A): -0.643 -0.548 -0.712 0.201 -0.857 -0.733 RESID 104 (G): 4.709 ----- 1.474 -0.444 ----- -0.059 RESID 105 (R): -1.292 -0.147 -0.220 1.760 -1.181 0.295 RESID 106 (F): -6.146 0.418 -0.272 -0.119 1.348 -0.120 RESID 107 (D): -5.753 0.016 -1.054 -0.260 1.870 -0.010 RESID 108 (V): 3.059 -0.088 0.829 1.327 -1.443 0.128 RESID 109 (Y): 3.656 0.371 0.221 -0.481 2.532 1.384 RESID 110 (F): -1.335 0.459 0.101 -0.039 2.574 0.574 RESID 111 (I): -1.839 0.559 0.662 1.730 1.193 0.746 RESID 112 (S): 2.855 -1.116 ----- 0.782 0.476 0.979 RESID 113 (P): ----- 0.011 -0.038 -0.656 -0.221 ----- RESID 114 (Q): -3.814 0.087 -0.940 0.100 0.555 -0.657 RESID 115 (G): 2.541 ----- 0.185 0.050 ----- -0.148 RESID 116 (L): -1.143 0.129 -0.277 0.413 0.573 -0.073 RESID 117 (K): -0.876 0.805 0.993 0.888 0.325 0.410 RESID 118 (F): 0.444 0.220 1.687 0.689 1.323 1.648 RESID 119 (R): -1.936 0.383 -1.060 -0.710 -0.212 0.723 RESID 120 (S): -5.108 -0.604 -1.374 -1.401 0.100 -0.183 RESID 121 (K): 3.702 -0.735 0.089 -0.080 -1.090 -0.187 RESID 122 (S): 0.330 -0.148 0.901 -0.071 -0.384 0.524 RESID 123 (S): -0.300 0.048 1.195 0.264 0.275 0.170 RESID 124 (L): 4.246 0.248 0.185 0.877 1.026 0.390 RESID 125 (A): 0.581 -0.222 0.414 0.533 -0.499 0.628 RESID 126 (N): -1.425 -0.027 -0.132 -0.414 -0.216 -0.181 RESID 127 (Y): -0.956 0.013 0.991 0.628 0.744 -0.140 RESID 128 (L): 1.119 0.390 0.479 -0.362 -0.484 0.480 RESID 129 (H): -1.701 0.258 0.605 -1.045 -0.508 0.232 RESID 130 (K): 1.091 0.053 -0.759 -0.377 0.071 0.146 RESID 131 (N): 2.010 -0.048 -0.765 0.487 0.109 0.035 RESID 132 (G): 0.421 ----- -0.316 0.694 ----- -0.057 RESID 133 (E): -0.143 0.186 1.141 1.428 1.367 0.388 RESID 134 (T): 2.723 0.344 0.813 -1.615 1.683 0.658 RESID 135 (S): -0.743 0.010 0.104 1.174 -0.255 0.617 RESID 136 (L): -1.136 0.175 -1.529 -0.376 2.436 -0.319 RESID 137 (K): -2.006 ----- ----- -0.995 0.623 0.654 RESID 138 (P): ----- -0.728 -0.172 0.655 -0.518 ----- RESID 139 (E): -3.592 0.137 -0.020 1.227 -0.108 0.479 RESID 140 (D): 1.720 -0.189 -1.481 0.306 -0.634 0.344 RESID 141 (F): 0.729 -0.578 -0.578 0.597 0.022 0.231 RESID 142 (D): -2.339 0.171 1.160 0.733 -1.833 0.099 RESID 143 (F): 6.523 -0.704 -0.406 0.744 -0.422 0.571 RESID 144 (T): -4.097 0.318 ----- 0.461 0.879 0.024 RESID 145 (V): ----- -0.514 0.749 -0.551 -0.498 0.314 RESID 146 (L): 3.990 -0.363 -0.009 0.731 0.196 0.322 RESID 147 (S): -1.986 0.518 -1.518 -0.611 0.788 -0.410 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 64 Average Difference: -0.314 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 70 Average Difference: -0.021 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 65 Average Difference: -0.127 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 69 Average Difference: -0.191 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 64 Average Difference: -0.163 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 65 Average Difference: -0.282 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.179 -0.219 RESID 79 (S): CA 58.539 58.539 58.616 -0.077 RESID 79 (S): CB 64.005 64.005 64.385 -0.380 RESID 80 (T): N 115.664 115.664 119.179 -3.515 RESID 80 (T): HA 4.389 4.389 4.308 0.081 RESID 80 (T): C 174.574 174.574 173.956 0.618 RESID 80 (T): CA 62.123 62.123 62.934 -0.811 RESID 80 (T): CB 69.660 69.660 68.711 0.949 RESID 80 (T): H 8.340 8.340 8.695 -0.355 RESID 81 (E): N 123.120 123.120 123.212 -0.092 RESID 81 (E): HA 4.315 4.315 4.297 0.018 RESID 81 (E): C 176.123 176.123 175.554 0.569 RESID 81 (E): CA 56.672 56.672 56.322 0.350 RESID 81 (E): CB 30.260 30.260 30.502 -0.242 RESID 81 (E): H 8.434 8.434 8.617 -0.183 RESID 82 (C): N 120.924 120.924 119.172 1.752 RESID 82 (C): HA 4.485 4.485 4.734 -0.249 RESID 82 (C): C 174.341 174.341 174.153 0.188 RESID 82 (C): CA 58.456 58.456 57.209 1.247 RESID 82 (C): CB 27.989 27.989 28.397 -0.408 RESID 82 (C): H 8.392 8.392 8.572 -0.180 RESID 83 (R): N 124.156 124.156 119.661 4.495 RESID 83 (R): HA 4.367 4.367 3.981 0.386 RESID 83 (R): C 176.140 176.140 174.588 1.552 RESID 83 (R): CA 56.268 56.268 56.600 -0.332 RESID 83 (R): CB 30.862 30.862 30.532 0.330 RESID 83 (R): H 8.478 8.478 7.930 0.548 RESID 84 (K): N 122.766 122.766 124.400 -1.634 RESID 84 (K): C 176.555 176.555 175.225 1.330 RESID 84 (K): CA 55.975 55.975 56.628 -0.653 RESID 84 (K): CB 33.334 33.334 32.868 0.466 RESID 84 (K): H 8.413 8.413 8.365 0.048 RESID 85 (S): N 118.305 118.305 116.131 2.174 RESID 85 (S): HA 4.408 4.408 4.551 -0.143 RESID 85 (S): C 173.669 173.669 173.852 -0.183 RESID 85 (S): CA 58.288 58.288 57.810 0.478 RESID 85 (S): CB 63.932 63.932 62.993 0.939 RESID 85 (S): H 8.440 8.440 8.332 0.108 RESID 86 (V): N 123.628 123.628 119.331 4.297 RESID 86 (V): HA 4.285 4.285 3.757 0.528 RESID 86 (V): CA 60.169 60.169 62.142 -1.973 RESID 86 (V): CB 33.380 33.380 30.857 2.523 RESID 86 (V): H 8.279 8.279 8.323 -0.044 RESID 87 (P): HA 4.201 4.201 4.450 -0.249 RESID 87 (P): C 175.673 175.673 177.081 -1.408 RESID 87 (P): CA 63.622 63.622 63.059 0.563 RESID 87 (P): CB 32.040 32.040 32.217 -0.177 RESID 88 (C): N 120.983 120.983 122.028 -1.045 RESID 88 (C): HA 4.244 4.244 4.221 0.023 RESID 88 (C): C 176.345 176.345 175.979 0.366 RESID 88 (C): CA 61.162 61.162 59.853 1.309 RESID 88 (C): CB 26.920 26.920 27.950 -1.030 RESID 88 (C): H 8.393 8.393 8.575 -0.182 RESID 89 (G): N 115.997 115.997 111.662 4.335 RESID 89 (G): C 174.168 174.168 173.074 1.094 RESID 89 (G): CA 45.450 45.450 45.238 0.212 RESID 89 (G): H 9.011 9.011 8.771 0.240 RESID 90 (W): N 121.603 121.603 120.197 1.406 RESID 90 (W): HA 4.972 4.972 5.020 -0.048 RESID 90 (W): C 175.327 175.327 176.236 -0.909 RESID 90 (W): CA 57.469 57.469 56.327 1.142 RESID 90 (W): CB 29.505 29.505 31.315 -1.810 RESID 90 (W): H 8.406 8.406 7.452 0.954 RESID 91 (E): N 119.691 119.691 120.607 -0.916 RESID 91 (E): HA 4.851 4.851 4.819 0.032 RESID 91 (E): C 174.309 174.309 175.441 -1.132 RESID 91 (E): CA 55.065 55.065 55.053 0.012 RESID 91 (E): CB 33.413 33.413 33.268 0.145 RESID 91 (E): H 8.963 8.963 8.523 0.440 RESID 92 (R): N 126.749 126.749 124.274 2.475 RESID 92 (R): HA 4.435 4.435 4.821 -0.386 RESID 92 (R): C 174.635 174.635 175.026 -0.391 RESID 92 (R): CA 54.831 54.831 55.512 -0.681 RESID 92 (R): CB 33.153 33.153 31.889 1.264 RESID 92 (R): H 8.944 8.944 8.610 0.334 RESID 93 (V): N 130.450 130.450 127.414 3.036 RESID 93 (V): HA 4.129 4.129 4.373 -0.244 RESID 93 (V): C 173.391 173.391 173.876 -0.485 RESID 93 (V): CA 61.554 61.554 60.681 0.873 RESID 93 (V): CB 34.326 34.326 34.658 -0.333 RESID 93 (V): H 9.096 9.096 8.470 0.626 RESID 94 (V): N 125.534 125.534 121.423 4.111 RESID 94 (V): HA 4.655 4.655 4.997 -0.342 RESID 94 (V): C 175.830 175.830 174.732 1.098 RESID 94 (V): CA 61.295 61.295 60.089 1.206 RESID 94 (V): CB 33.064 33.064 33.630 -0.566 RESID 94 (V): H 8.341 8.341 8.292 0.049 RESID 95 (K): N 128.357 128.357 126.746 1.611 RESID 95 (K): HA 4.884 4.884 4.706 0.178 RESID 95 (K): C 175.169 175.169 175.088 0.081 RESID 95 (K): CA 54.736 54.736 55.135 -0.399 RESID 95 (K): CB 36.190 36.190 35.622 0.568 RESID 95 (K): H 9.158 9.158 8.928 0.230 RESID 96 (Q): N 128.341 128.341 124.630 3.711 RESID 96 (Q): HA 4.470 4.470 4.432 0.038 RESID 96 (Q): C 175.665 175.665 175.867 -0.202 RESID 96 (Q): CA 54.807 54.807 55.617 -0.810 RESID 96 (Q): CB 30.119 30.119 29.669 0.450 RESID 96 (Q): H 8.943 8.943 8.594 0.349 RESID 97 (R): N 127.147 127.147 126.445 0.702 RESID 97 (R): HA 4.439 4.439 4.362 0.077 RESID 97 (R): C 178.214 178.214 174.641 3.573 RESID 97 (R): CA 57.719 57.719 55.931 1.788 RESID 97 (R): CB 30.325 30.325 31.453 -1.128 RESID 97 (R): H 9.117 9.117 8.195 0.922 RESID 98 (L): N 125.934 125.934 127.219 -1.285 RESID 98 (L): HA 4.342 4.342 4.413 -0.071 RESID 98 (L): C 176.647 176.647 175.253 1.394 RESID 98 (L): CA 55.683 55.683 54.392 1.291 RESID 98 (L): CB 44.063 44.063 40.908 3.155 RESID 98 (L): H 9.054 9.054 8.382 0.672 RESID 99 (F): N 119.325 119.325 123.132 -3.807 RESID 99 (F): HA 4.951 4.951 4.706 0.245 RESID 99 (F): C 173.854 173.854 175.771 -1.917 RESID 99 (F): CA 56.704 56.704 58.153 -1.449 RESID 99 (F): CB 42.755 42.755 40.380 2.374 RESID 99 (F): H 8.245 8.245 8.377 -0.132 RESID 100 (G): N 104.714 104.714 107.424 -2.710 RESID 100 (G): C 176.173 176.173 174.869 1.304 RESID 100 (G): CA 44.124 44.124 45.521 -1.397 RESID 100 (G): H 8.111 8.111 8.010 0.101 RESID 101 (K): N 122.597 122.597 122.048 0.549 RESID 101 (K): HA 4.112 4.112 4.278 -0.166 RESID 101 (K): C 179.615 179.615 177.746 1.869 RESID 101 (K): CA 59.670 59.670 58.127 1.543 RESID 101 (K): CB 32.774 32.774 32.290 0.484 RESID 101 (K): H 9.134 9.134 8.308 0.826 RESID 102 (T): N 108.650 108.650 109.587 -0.937 RESID 102 (T): HA 4.339 4.339 4.406 -0.067 RESID 102 (T): C 172.966 172.966 174.205 -1.239 RESID 102 (T): CA 61.304 61.304 61.423 -0.119 RESID 102 (T): CB 68.948 68.948 69.177 -0.230 RESID 102 (T): H 8.982 8.982 7.765 1.217 RESID 103 (A): N 123.171 123.171 124.300 -1.129 RESID 103 (A): HA 3.367 3.367 4.076 -0.709 RESID 103 (A): C 178.082 178.082 178.785 -0.703 RESID 103 (A): CA 54.115 54.115 53.660 0.455 RESID 103 (A): CB 17.941 17.941 18.044 -0.103 RESID 103 (A): H 6.932 6.932 7.787 -0.855 RESID 104 (G): N 111.443 111.443 110.448 0.995 RESID 104 (G): C 175.274 175.274 174.301 0.973 RESID 104 (G): CA 44.484 44.484 44.602 -0.118 RESID 104 (G): H 8.545 8.545 8.637 -0.092 RESID 105 (R): N 119.647 119.647 121.037 -1.390 RESID 105 (R): HA 4.417 4.417 4.328 0.089 RESID 105 (R): C 174.184 174.184 175.061 -0.877 RESID 105 (R): CA 56.744 56.744 55.854 0.890 RESID 105 (R): CB 30.741 30.741 31.271 -0.530 RESID 105 (R): H 7.646 7.646 7.663 -0.017 RESID 106 (F): N 117.619 117.619 121.649 -4.030 RESID 106 (F): HA 5.423 5.423 4.761 0.662 RESID 106 (F): C 175.443 175.443 175.397 0.046 RESID 106 (F): CA 57.188 57.188 57.616 -0.428 RESID 106 (F): CB 42.528 42.528 40.605 1.923 RESID 106 (F): H 8.745 8.745 8.487 0.258 RESID 107 (D): N 119.340 119.340 126.262 -6.922 RESID 107 (D): HA 5.178 5.178 5.176 0.002 RESID 107 (D): C 173.615 173.615 174.560 -0.945 RESID 107 (D): CA 53.703 53.703 53.882 -0.179 RESID 107 (D): CB 45.290 45.290 43.049 2.241 RESID 107 (D): H 8.858 8.858 8.403 0.455 RESID 108 (V): N 121.639 121.639 118.969 2.670 RESID 108 (V): HA 4.913 4.913 5.236 -0.323 RESID 108 (V): C 174.762 174.762 174.222 0.540 RESID 108 (V): CA 60.832 60.832 60.338 0.494 RESID 108 (V): CB 33.939 33.939 35.651 -1.712 RESID 108 (V): H 8.550 8.550 8.458 0.092 RESID 109 (Y): N 121.685 121.685 119.267 2.418 RESID 109 (Y): HA 5.419 5.419 5.152 0.267 RESID 109 (Y): C 173.430 173.430 173.696 -0.266 RESID 109 (Y): CA 55.460 55.460 56.286 -0.826 RESID 109 (Y): CB 42.041 42.041 40.072 1.969 RESID 109 (Y): H 8.894 8.894 8.216 0.678 RESID 110 (F): N 117.355 117.355 116.366 0.989 RESID 110 (F): HA 5.845 5.845 5.812 0.033 RESID 110 (F): C 175.425 175.425 174.803 0.622 RESID 110 (F): CA 56.697 56.697 55.246 1.451 RESID 110 (F): CB 44.118 44.118 41.792 2.326 RESID 110 (F): H 8.898 8.898 7.384 1.514 RESID 111 (I): N 121.807 121.807 122.841 -1.034 RESID 111 (I): HA 5.230 5.230 4.934 0.296 RESID 111 (I): C 176.355 176.355 176.305 0.050 RESID 111 (I): CA 59.979 59.979 60.272 -0.293 RESID 111 (I): CB 39.901 39.901 40.405 -0.504 RESID 111 (I): H 9.660 9.660 8.427 1.233 RESID 112 (S): N 126.063 126.063 123.391 2.672 RESID 112 (S): HA 3.051 3.051 4.051 -1.000 RESID 112 (S): CA 56.697 56.697 56.664 0.033 RESID 112 (S): CB 63.153 63.153 62.160 0.993 RESID 112 (S): H 9.416 9.416 8.545 0.871 RESID 113 (P): HA 4.259 4.259 4.228 0.031 RESID 113 (P): C 177.214 177.214 177.366 -0.152 RESID 113 (P): CA 64.914 64.914 65.031 -0.117 RESID 113 (P): CB 31.428 31.428 31.496 -0.068 RESID 114 (Q): N 112.298 112.298 116.871 -4.573 RESID 114 (Q): HA 4.383 4.383 4.327 0.056 RESID 114 (Q): C 175.990 175.990 176.934 -0.944 RESID 114 (Q): CA 55.814 55.814 55.667 0.147 RESID 114 (Q): CB 28.649 28.649 28.138 0.511 RESID 114 (Q): H 7.175 7.175 8.134 -0.959 RESID 115 (G): N 108.911 108.911 106.488 2.423 RESID 115 (G): C 174.162 174.162 173.812 0.350 RESID 115 (G): CA 45.319 45.319 45.396 -0.077 RESID 115 (G): H 8.150 8.150 7.840 0.310 RESID 116 (L): N 121.038 121.038 121.313 -0.275 RESID 116 (L): HA 4.182 4.182 4.182 0.000 RESID 116 (L): C 175.187 175.187 176.109 -0.922 RESID 116 (L): CA 54.772 54.772 54.782 -0.010 RESID 116 (L): CB 42.543 42.543 42.252 0.291 RESID 116 (L): H 7.166 7.166 7.659 -0.493 RESID 117 (K): N 121.584 121.584 121.809 -0.225 RESID 117 (K): HA 5.269 5.269 4.310 0.959 RESID 117 (K): C 175.984 175.984 174.647 1.337 RESID 117 (K): CA 55.433 55.433 55.136 0.297 RESID 117 (K): CB 34.563 34.563 34.888 -0.325 RESID 117 (K): H 8.238 8.238 7.746 0.492 RESID 118 (F): N 121.828 121.828 121.770 0.058 RESID 118 (F): HA 4.912 4.912 4.730 0.182 RESID 118 (F): C 176.449 176.449 174.019 2.430 RESID 118 (F): CA 58.006 58.006 57.097 0.909 RESID 118 (F): CB 42.968 42.968 43.011 -0.043 RESID 118 (F): H 9.639 9.639 8.009 1.630 RESID 119 (R): N 119.546 119.546 119.125 0.421 RESID 119 (R): HA 5.111 5.111 4.476 0.635 RESID 119 (R): C 174.704 174.704 175.516 -0.812 RESID 119 (R): CA 55.171 55.171 55.621 -0.450 RESID 119 (R): CB 31.820 31.820 31.270 0.550 RESID 119 (R): H 9.589 9.589 8.737 0.852 RESID 120 (S): N 110.737 110.737 115.324 -4.587 RESID 120 (S): HA 4.341 4.341 4.740 -0.399 RESID 120 (S): C 172.793 172.793 174.927 -2.134 RESID 120 (S): CA 56.032 56.032 56.750 -0.718 RESID 120 (S): CB 66.492 66.492 65.551 0.941 RESID 120 (S): H 7.625 7.625 7.764 -0.139 RESID 121 (K): N 125.451 125.451 126.311 -0.860 RESID 121 (K): HA 3.634 3.634 3.956 -0.322 RESID 121 (K): C 178.826 178.826 177.764 1.062 RESID 121 (K): CA 59.635 59.635 58.862 0.773 RESID 121 (K): CB 31.154 31.154 31.725 -0.571 RESID 121 (K): H 8.816 8.816 8.780 0.036 RESID 122 (S): N 115.374 115.374 115.849 -0.475 RESID 122 (S): HA 4.136 4.136 4.203 -0.067 RESID 122 (S): C 177.427 177.427 176.278 1.149 RESID 122 (S): CA 61.492 61.492 61.683 -0.191 RESID 122 (S): CB 62.342 62.342 63.039 -0.697 RESID 122 (S): H 8.834 8.834 7.934 0.900 RESID 123 (S): N 118.263 118.263 117.810 0.453 RESID 123 (S): HA 4.418 4.418 4.262 0.156 RESID 123 (S): C 178.017 178.017 176.342 1.675 RESID 123 (S): CA 61.540 61.540 60.902 0.638 RESID 123 (S): CB 62.967 62.967 62.670 0.297 RESID 123 (S): H 8.043 8.043 7.766 0.277 RESID 124 (L): N 126.780 126.780 123.181 3.599 RESID 124 (L): HA 3.648 3.648 3.841 -0.193 RESID 124 (L): C 177.987 177.987 177.752 0.235 RESID 124 (L): CA 58.263 58.263 57.728 0.535 RESID 124 (L): CB 42.301 42.301 41.272 1.029 RESID 124 (L): H 7.686 7.686 7.510 0.176 RESID 125 (A): N 121.665 121.665 120.198 1.467 RESID 125 (A): HA 3.690 3.690 3.984 -0.294 RESID 125 (A): C 180.032 180.032 179.194 0.838 RESID 125 (A): CA 55.687 55.687 55.228 0.459 RESID 125 (A): CB 17.880 17.880 18.105 -0.225 RESID 125 (A): H 8.912 8.912 7.776 1.136 RESID 126 (N): N 115.720 115.720 116.707 -0.987 RESID 126 (N): HA 4.493 4.493 4.564 -0.071 RESID 126 (N): C 177.174 177.174 177.127 0.047 RESID 126 (N): CA 56.371 56.371 55.977 0.394 RESID 126 (N): CB 38.523 38.523 38.289 0.234 RESID 126 (N): H 7.963 7.963 7.401 0.562 RESID 127 (Y): N 121.605 121.605 122.910 -1.305 RESID 127 (Y): HA 4.289 4.289 4.179 0.110 RESID 127 (Y): C 177.895 177.895 177.749 0.146 RESID 127 (Y): CA 61.576 61.576 61.705 -0.129 RESID 127 (Y): CB 39.051 39.051 38.184 0.867 RESID 127 (Y): H 7.746 7.746 8.525 -0.779 RESID 128 (L): N 119.365 119.365 117.576 1.789 RESID 128 (L): HA 3.798 3.798 3.436 0.362 RESID 128 (L): C 179.418 179.418 178.763 0.655 RESID 128 (L): CA 57.736 57.736 57.617 0.119 RESID 128 (L): CB 40.893 40.893 41.582 -0.689 RESID 128 (L): H 8.600 8.600 8.154 0.446 RESID 129 (H): N 115.982 115.982 117.574 -1.592 RESID 129 (H): HA 4.514 4.514 4.193 0.321 RESID 129 (H): C 178.014 178.014 177.424 0.590 RESID 129 (H): CA 58.078 58.078 59.240 -1.162 RESID 129 (H): CB 29.346 29.346 29.793 -0.447 RESID 129 (H): H 8.041 8.041 7.556 0.485 RESID 130 (K): N 119.804 119.804 117.732 2.072 RESID 130 (K): HA 4.082 4.082 4.047 0.035 RESID 130 (K): C 177.320 177.320 177.976 -0.656 RESID 130 (K): CA 58.361 58.361 57.861 0.500 RESID 130 (K): CB 32.570 32.570 32.487 0.083 RESID 130 (K): H 8.136 8.136 8.030 0.106 RESID 131 (N): N 115.918 115.918 116.138 -0.220 RESID 131 (N): HA 4.656 4.656 4.546 0.110 RESID 131 (N): C 175.335 175.335 176.175 -0.840 RESID 131 (N): CA 53.590 53.590 53.372 0.218 RESID 131 (N): CB 39.280 39.280 39.144 0.136 RESID 131 (N): H 7.663 7.663 7.592 0.071 RESID 132 (G): N 108.472 108.472 108.387 0.085 RESID 132 (G): C 174.647 174.647 173.505 1.142 RESID 132 (G): CA 46.329 46.329 45.087 1.242 RESID 132 (G): H 7.854 7.854 7.504 0.350 RESID 133 (E): N 120.028 120.028 121.839 -1.811 RESID 133 (E): HA 4.360 4.360 4.535 -0.175 RESID 133 (E): C 177.324 177.324 176.060 1.264 RESID 133 (E): CA 56.712 56.712 54.739 1.973 RESID 133 (E): CB 29.889 29.889 30.720 -0.831 RESID 133 (E): H 8.142 8.142 7.554 0.588 RESID 134 (T): N 114.986 114.986 116.656 -1.670 RESID 134 (T): HA 4.362 4.362 4.552 -0.190 RESID 134 (T): C 174.926 174.926 175.168 -0.242 RESID 134 (T): CA 62.028 62.028 61.944 0.084 RESID 134 (T): CB 69.927 69.927 69.370 0.558 RESID 134 (T): H 8.363 8.363 8.639 -0.276 RESID 135 (S): N 118.353 118.353 117.576 0.777 RESID 135 (S): HA 4.530 4.530 4.264 0.266 RESID 135 (S): C 174.284 174.284 174.577 -0.293 RESID 135 (S): CA 59.506 59.506 60.180 -0.674 RESID 135 (S): CB 63.812 63.812 63.312 0.500 RESID 135 (S): H 8.580 8.580 8.224 0.356 RESID 136 (L): N 122.995 122.995 121.881 1.114 RESID 136 (L): HA 4.456 4.456 4.433 0.023 RESID 136 (L): C 175.105 175.105 175.659 -0.554 RESID 136 (L): CA 54.521 54.521 55.018 -0.497 RESID 136 (L): CB 44.476 44.476 42.732 1.744 RESID 136 (L): H 8.048 8.048 8.059 -0.011 RESID 137 (K): N 121.086 121.086 118.276 2.810 RESID 137 (K): CA 53.066 53.066 53.147 -0.081 RESID 137 (K): CB 33.201 33.201 32.694 0.507 RESID 137 (K): H 8.786 8.786 7.982 0.804 RESID 138 (P): HA 3.956 3.956 4.108 -0.152 RESID 138 (P): C 177.652 177.652 177.127 0.525 RESID 138 (P): CA 66.037 66.037 65.032 1.005 RESID 138 (P): CB 31.469 31.469 31.703 -0.234 RESID 139 (E): N 113.380 113.380 114.596 -1.216 RESID 139 (E): HA 4.145 4.145 4.450 -0.305 RESID 139 (E): C 176.688 176.688 176.488 0.200 RESID 139 (E): CA 58.771 58.771 57.323 1.448 RESID 139 (E): CB 28.534 28.534 29.226 -0.692 RESID 139 (E): H 8.889 8.889 8.232 0.657 RESID 140 (D): N 119.519 119.519 119.199 0.320 RESID 140 (D): HA 4.304 4.304 4.548 -0.244 RESID 140 (D): C 174.537 174.537 176.333 -1.796 RESID 140 (D): CA 55.908 55.908 55.111 0.797 RESID 140 (D): CB 40.873 40.873 41.699 -0.826 RESID 140 (D): H 8.027 8.027 8.294 -0.267 RESID 141 (F): N 118.825 118.825 118.398 0.427 RESID 141 (F): HA 3.867 3.867 3.937 -0.070 RESID 141 (F): C 173.522 173.522 174.936 -1.414 RESID 141 (F): CA 57.268 57.268 56.969 0.299 RESID 141 (F): CB 39.479 39.479 38.899 0.580 RESID 141 (F): H 7.539 7.539 7.666 -0.127 RESID 142 (D): N 122.733 122.733 125.682 -2.949 RESID 142 (D): HA 4.882 4.882 4.406 0.476 RESID 142 (D): C 176.424 176.424 174.693 1.731 RESID 142 (D): CA 53.623 53.623 52.537 1.086 RESID 142 (D): CB 41.683 41.683 41.206 0.477 RESID 142 (D): H 8.546 8.546 7.955 0.591 RESID 143 (F): N 127.545 127.545 124.162 3.383 RESID 143 (F): HA 4.508 4.508 4.810 -0.302 RESID 143 (F): C 174.878 174.878 174.278 0.600 RESID 143 (F): CA 59.002 59.002 57.164 1.838 RESID 143 (F): CB 39.504 39.504 40.579 -1.075 RESID 143 (F): H 9.406 9.406 7.931 1.475 RESID 144 (T): N 114.719 114.719 111.793 2.926 RESID 144 (T): HA 4.581 4.581 3.985 0.596 RESID 144 (T): CA 62.519 62.519 62.029 0.490 RESID 144 (T): CB 70.241 70.241 68.283 1.958 RESID 144 (T): H 8.360 8.360 8.188 0.172 RESID 145 (V): HA 3.992 3.992 3.630 0.362 RESID 145 (V): C 176.097 176.097 177.315 -1.218 RESID 145 (V): CA 62.742 62.742 64.269 -1.527 RESID 145 (V): CB 32.515 32.515 31.876 0.639 RESID 145 (V): H 8.856 8.856 8.117 0.739 RESID 146 (L): N 124.454 124.454 118.035 6.419 RESID 146 (L): HA 4.366 4.366 3.781 0.585 RESID 146 (L): C 176.924 176.924 177.089 -0.165 RESID 146 (L): CA 54.963 54.963 56.555 -1.592 RESID 146 (L): CB 42.438 42.438 41.056 1.382 RESID 146 (L): H 8.082 8.082 8.048 0.034 RESID 147 (S): N 117.581 117.581 114.378 3.203 RESID 147 (S): HA 4.589 4.589 4.016 0.573 RESID 147 (S): C 173.419 173.419 173.886 -0.467 RESID 147 (S): CA 58.281 58.281 58.862 -0.581 RESID 147 (S): CB 63.886 63.886 62.364 1.522 RESID 147 (S): H 8.216 8.216 8.416 -0.200 N HA C CA CB H RESID 80 (T): -3.515 0.081 0.618 -0.811 0.949 -0.355 RESID 81 (E): -0.092 0.018 0.569 0.350 -0.242 -0.183 RESID 82 (C): 1.752 -0.249 0.188 1.247 -0.408 -0.180 RESID 83 (R): 4.495 0.386 1.552 -0.332 0.330 0.548 RESID 84 (K): -1.634 ----- 1.330 -0.653 0.466 0.048 RESID 85 (S): 2.174 -0.143 -0.183 0.478 0.939 0.108 RESID 86 (V): 4.297 0.528 ----- -1.973 2.523 -0.044 RESID 87 (P): ----- -0.249 -1.408 0.563 -0.177 ----- RESID 88 (C): -1.045 0.023 0.366 1.309 -1.030 -0.182 RESID 89 (G): 4.335 ----- 1.094 0.212 ----- 0.240 RESID 90 (W): 1.406 -0.048 -0.909 1.142 -1.810 0.954 RESID 91 (E): -0.916 0.032 -1.132 0.012 0.145 0.440 RESID 92 (R): 2.475 -0.386 -0.391 -0.681 1.264 0.334 RESID 93 (V): 3.036 -0.244 -0.485 0.873 -0.333 0.626 RESID 94 (V): 4.111 -0.342 1.098 1.206 -0.566 0.049 RESID 95 (K): 1.611 0.178 0.081 -0.399 0.568 0.230 RESID 96 (Q): 3.711 0.038 -0.202 -0.810 0.450 0.349 RESID 97 (R): 0.702 0.077 3.573 1.788 -1.128 0.922 RESID 98 (L): -1.285 -0.071 1.394 1.291 3.155 0.672 RESID 99 (F): -3.807 0.245 -1.917 -1.449 2.374 -0.132 RESID 100 (G): -2.710 ----- 1.304 -1.397 ----- 0.101 RESID 101 (K): 0.549 -0.166 1.869 1.543 0.484 0.826 RESID 102 (T): -0.937 -0.067 -1.239 -0.119 -0.230 1.217 RESID 103 (A): -1.129 -0.709 -0.703 0.455 -0.103 -0.855 RESID 104 (G): 0.995 ----- 0.973 -0.118 ----- -0.092 RESID 105 (R): -1.390 0.089 -0.877 0.890 -0.530 -0.017 RESID 106 (F): -4.030 0.662 0.046 -0.428 1.923 0.258 RESID 107 (D): -6.922 0.002 -0.945 -0.179 2.241 0.455 RESID 108 (V): 2.670 -0.323 0.540 0.494 -1.712 0.092 RESID 109 (Y): 2.418 0.267 -0.266 -0.826 1.969 0.678 RESID 110 (F): 0.989 0.033 0.622 1.451 2.326 1.514 RESID 111 (I): -1.034 0.296 0.050 -0.293 -0.504 1.233 RESID 112 (S): 2.672 -1.000 ----- 0.033 0.993 0.871 RESID 113 (P): ----- 0.031 -0.152 -0.117 -0.068 ----- RESID 114 (Q): -4.573 0.056 -0.944 0.147 0.511 -0.959 RESID 115 (G): 2.423 ----- 0.350 -0.077 ----- 0.310 RESID 116 (L): -0.275 0.000 -0.922 -0.010 0.291 -0.493 RESID 117 (K): -0.225 0.959 1.337 0.297 -0.325 0.492 RESID 118 (F): 0.058 0.182 2.430 0.909 -0.043 1.630 RESID 119 (R): 0.421 0.635 -0.812 -0.450 0.550 0.852 RESID 120 (S): -4.587 -0.399 -2.134 -0.718 0.941 -0.139 RESID 121 (K): -0.860 -0.322 1.062 0.773 -0.571 0.036 RESID 122 (S): -0.475 -0.067 1.149 -0.191 -0.697 0.900 RESID 123 (S): 0.453 0.156 1.675 0.638 0.297 0.277 RESID 124 (L): 3.599 -0.193 0.235 0.535 1.029 0.176 RESID 125 (A): 1.467 -0.294 0.838 0.459 -0.225 1.136 RESID 126 (N): -0.987 -0.071 0.047 0.394 0.234 0.562 RESID 127 (Y): -1.305 0.110 0.146 -0.129 0.867 -0.779 RESID 128 (L): 1.789 0.362 0.655 0.119 -0.689 0.446 RESID 129 (H): -1.592 0.321 0.590 -1.162 -0.447 0.485 RESID 130 (K): 2.072 0.035 -0.656 0.500 0.083 0.106 RESID 131 (N): -0.220 0.110 -0.840 0.218 0.136 0.071 RESID 132 (G): 0.085 ----- 1.142 1.242 ----- 0.350 RESID 133 (E): -1.811 -0.175 1.264 1.973 -0.831 0.588 RESID 134 (T): -1.670 -0.190 -0.242 0.084 0.558 -0.276 RESID 135 (S): 0.777 0.266 -0.293 -0.674 0.500 0.356 RESID 136 (L): 1.114 0.023 -0.554 -0.497 1.744 -0.011 RESID 137 (K): 2.810 ----- ----- -0.081 0.507 0.804 RESID 138 (P): ----- -0.152 0.525 1.005 -0.234 ----- RESID 139 (E): -1.216 -0.305 0.200 1.448 -0.692 0.657 RESID 140 (D): 0.320 -0.244 -1.796 0.797 -0.826 -0.267 RESID 141 (F): 0.427 -0.070 -1.414 0.299 0.580 -0.127 RESID 142 (D): -2.949 0.476 1.731 1.086 0.477 0.591 RESID 143 (F): 3.383 -0.302 0.600 1.838 -1.075 1.475 RESID 144 (T): 2.926 0.596 ----- 0.490 1.958 0.172 RESID 145 (V): ----- 0.362 -1.218 -1.527 0.639 0.739 RESID 146 (L): 6.419 0.585 -0.165 -1.592 1.382 0.034 RESID 147 (S): 3.203 0.573 -0.467 -0.581 1.522 -0.200 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 64 Average Difference: -0.390 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 70 Average Difference: -0.079 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 65 Average Difference: -0.150 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 69 Average Difference: -0.177 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 64 Average Difference: -0.344 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 65 Average Difference: -0.319 +/- 0.542 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.043 0.917 RESID 79 (S): CA 58.539 58.539 58.664 -0.125 RESID 79 (S): CB 64.005 64.005 64.165 -0.160 RESID 80 (T): N 115.664 115.664 120.358 -4.694 RESID 80 (T): HA 4.389 4.389 4.381 0.008 RESID 80 (T): C 174.574 174.574 174.052 0.522 RESID 80 (T): CA 62.123 62.123 62.610 -0.487 RESID 80 (T): CB 69.660 69.660 69.676 -0.016 RESID 80 (T): H 8.340 8.340 8.386 -0.046 RESID 81 (E): N 123.120 123.120 124.501 -1.381 RESID 81 (E): HA 4.315 4.315 3.912 0.403 RESID 81 (E): C 176.123 176.123 176.397 -0.274 RESID 81 (E): CA 56.672 56.672 58.874 -2.202 RESID 81 (E): CB 30.260 30.260 28.764 1.496 RESID 81 (E): H 8.434 8.434 8.905 -0.471 RESID 82 (C): N 120.924 120.924 115.455 5.469 RESID 82 (C): HA 4.485 4.485 4.593 -0.108 RESID 82 (C): C 174.341 174.341 173.820 0.521 RESID 82 (C): CA 58.456 58.456 58.364 0.092 RESID 82 (C): CB 27.989 27.989 30.359 -2.370 RESID 82 (C): H 8.392 8.392 8.145 0.247 RESID 83 (R): N 124.156 124.156 122.353 1.803 RESID 83 (R): HA 4.367 4.367 4.262 0.105 RESID 83 (R): C 176.140 176.140 175.512 0.628 RESID 83 (R): CA 56.268 56.268 57.553 -1.286 RESID 83 (R): CB 30.862 30.862 30.366 0.496 RESID 83 (R): H 8.478 8.478 8.330 0.148 RESID 84 (K): N 122.766 122.766 125.346 -2.580 RESID 84 (K): C 176.555 176.555 176.280 0.275 RESID 84 (K): CA 55.975 55.975 56.814 -0.839 RESID 84 (K): CB 33.334 33.334 32.426 0.908 RESID 84 (K): H 8.413 8.413 8.747 -0.334 RESID 85 (S): N 118.305 118.305 116.784 1.521 RESID 85 (S): HA 4.408 4.408 4.564 -0.156 RESID 85 (S): C 173.669 173.669 175.239 -1.570 RESID 85 (S): CA 58.288 58.288 58.926 -0.638 RESID 85 (S): CB 63.932 63.932 64.843 -0.911 RESID 85 (S): H 8.440 8.440 8.342 0.098 RESID 86 (V): N 123.628 123.628 122.742 0.886 RESID 86 (V): HA 4.285 4.285 4.432 -0.147 RESID 86 (V): CA 60.169 60.169 60.008 0.161 RESID 86 (V): CB 33.380 33.380 32.284 1.096 RESID 86 (V): H 8.279 8.279 8.338 -0.059 RESID 87 (P): HA 4.201 4.201 4.426 -0.225 RESID 87 (P): C 175.673 175.673 176.797 -1.124 RESID 87 (P): CA 63.622 63.622 62.690 0.932 RESID 87 (P): CB 32.040 32.040 32.196 -0.156 RESID 88 (C): N 120.983 120.983 122.923 -1.940 RESID 88 (C): HA 4.244 4.244 4.317 -0.073 RESID 88 (C): C 176.345 176.345 176.165 0.180 RESID 88 (C): CA 61.162 61.162 60.970 0.192 RESID 88 (C): CB 26.920 26.920 28.279 -1.359 RESID 88 (C): H 8.393 8.393 8.421 -0.028 RESID 89 (G): N 115.997 115.997 114.611 1.386 RESID 89 (G): C 174.168 174.168 173.246 0.922 RESID 89 (G): CA 45.450 45.450 44.870 0.580 RESID 89 (G): H 9.011 9.011 8.566 0.445 RESID 90 (W): N 121.603 121.603 120.283 1.320 RESID 90 (W): HA 4.972 4.972 5.388 -0.416 RESID 90 (W): C 175.327 175.327 176.244 -0.917 RESID 90 (W): CA 57.469 57.469 56.399 1.070 RESID 90 (W): CB 29.505 29.505 31.485 -1.980 RESID 90 (W): H 8.406 8.406 7.533 0.873 RESID 91 (E): N 119.691 119.691 120.878 -1.187 RESID 91 (E): HA 4.851 4.851 4.894 -0.043 RESID 91 (E): C 174.309 174.309 175.128 -0.819 RESID 91 (E): CA 55.065 55.065 54.869 0.196 RESID 91 (E): CB 33.413 33.413 34.019 -0.606 RESID 91 (E): H 8.963 8.963 8.983 -0.020 RESID 92 (R): N 126.749 126.749 123.021 3.728 RESID 92 (R): HA 4.435 4.435 4.762 -0.327 RESID 92 (R): C 174.635 174.635 174.902 -0.267 RESID 92 (R): CA 54.831 54.831 55.268 -0.437 RESID 92 (R): CB 33.153 33.153 31.965 1.188 RESID 92 (R): H 8.944 8.944 8.576 0.368 RESID 93 (V): N 130.450 130.450 127.158 3.292 RESID 93 (V): HA 4.129 4.129 4.250 -0.121 RESID 93 (V): C 173.391 173.391 173.784 -0.393 RESID 93 (V): CA 61.554 61.554 60.355 1.199 RESID 93 (V): CB 34.326 34.326 35.472 -1.146 RESID 93 (V): H 9.096 9.096 8.418 0.678 RESID 94 (V): N 125.534 125.534 120.773 4.761 RESID 94 (V): HA 4.655 4.655 4.871 -0.216 RESID 94 (V): C 175.830 175.830 175.152 0.678 RESID 94 (V): CA 61.295 61.295 60.348 0.947 RESID 94 (V): CB 33.064 33.064 34.230 -1.166 RESID 94 (V): H 8.341 8.341 8.117 0.224 RESID 95 (K): N 128.357 128.357 126.706 1.651 RESID 95 (K): HA 4.884 4.884 4.737 0.147 RESID 95 (K): C 175.169 175.169 175.402 -0.233 RESID 95 (K): CA 54.736 54.736 54.265 0.471 RESID 95 (K): CB 36.190 36.190 35.589 0.601 RESID 95 (K): H 9.158 9.158 9.045 0.113 RESID 96 (Q): N 128.341 128.341 122.763 5.578 RESID 96 (Q): HA 4.470 4.470 4.502 -0.032 RESID 96 (Q): C 175.665 175.665 175.825 -0.160 RESID 96 (Q): CA 54.807 54.807 55.482 -0.675 RESID 96 (Q): CB 30.119 30.119 29.690 0.429 RESID 96 (Q): H 8.943 8.943 8.461 0.482 RESID 97 (R): N 127.147 127.147 124.657 2.490 RESID 97 (R): HA 4.439 4.439 4.248 0.191 RESID 97 (R): C 178.214 178.214 174.689 3.525 RESID 97 (R): CA 57.719 57.719 56.011 1.708 RESID 97 (R): CB 30.325 30.325 31.248 -0.923 RESID 97 (R): H 9.117 9.117 8.003 1.114 RESID 98 (L): N 125.934 125.934 127.301 -1.367 RESID 98 (L): HA 4.342 4.342 4.416 -0.074 RESID 98 (L): C 176.647 176.647 175.406 1.241 RESID 98 (L): CA 55.683 55.683 54.336 1.347 RESID 98 (L): CB 44.063 44.063 40.776 3.287 RESID 98 (L): H 9.054 9.054 8.345 0.709 RESID 99 (F): N 119.325 119.325 123.030 -3.705 RESID 99 (F): HA 4.951 4.951 4.799 0.152 RESID 99 (F): C 173.854 173.854 175.877 -2.023 RESID 99 (F): CA 56.704 56.704 57.807 -1.103 RESID 99 (F): CB 42.755 42.755 40.278 2.477 RESID 99 (F): H 8.245 8.245 8.354 -0.109 RESID 100 (G): N 104.714 104.714 107.525 -2.811 RESID 100 (G): C 176.173 176.173 174.936 1.237 RESID 100 (G): CA 44.124 44.124 45.497 -1.373 RESID 100 (G): H 8.111 8.111 8.081 0.030 RESID 101 (K): N 122.597 122.597 121.474 1.123 RESID 101 (K): HA 4.112 4.112 4.264 -0.152 RESID 101 (K): C 179.615 179.615 177.440 2.175 RESID 101 (K): CA 59.670 59.670 57.870 1.800 RESID 101 (K): CB 32.774 32.774 32.549 0.225 RESID 101 (K): H 9.134 9.134 8.296 0.838 RESID 102 (T): N 108.650 108.650 109.329 -0.679 RESID 102 (T): HA 4.339 4.339 4.346 -0.007 RESID 102 (T): C 172.966 172.966 173.983 -1.017 RESID 102 (T): CA 61.304 61.304 61.585 -0.281 RESID 102 (T): CB 68.948 68.948 69.517 -0.569 RESID 102 (T): H 8.982 8.982 7.726 1.256 RESID 103 (A): N 123.171 123.171 124.770 -1.599 RESID 103 (A): HA 3.367 3.367 4.060 -0.693 RESID 103 (A): C 178.082 178.082 178.731 -0.649 RESID 103 (A): CA 54.115 54.115 53.688 0.427 RESID 103 (A): CB 17.941 17.941 18.752 -0.811 RESID 103 (A): H 6.932 6.932 7.908 -0.976 RESID 104 (G): N 111.443 111.443 109.670 1.773 RESID 104 (G): C 175.274 175.274 174.409 0.865 RESID 104 (G): CA 44.484 44.484 44.974 -0.490 RESID 104 (G): H 8.545 8.545 8.507 0.038 RESID 105 (R): N 119.647 119.647 121.026 -1.379 RESID 105 (R): HA 4.417 4.417 4.226 0.191 RESID 105 (R): C 174.184 174.184 175.190 -1.006 RESID 105 (R): CA 56.744 56.744 56.667 0.077 RESID 105 (R): CB 30.741 30.741 31.160 -0.419 RESID 105 (R): H 7.646 7.646 7.503 0.143 RESID 106 (F): N 117.619 117.619 118.900 -1.281 RESID 106 (F): HA 5.423 5.423 4.658 0.765 RESID 106 (F): C 175.443 175.443 175.188 0.255 RESID 106 (F): CA 57.188 57.188 57.543 -0.355 RESID 106 (F): CB 42.528 42.528 41.254 1.274 RESID 106 (F): H 8.745 8.745 8.345 0.400 RESID 107 (D): N 119.340 119.340 125.633 -6.293 RESID 107 (D): HA 5.178 5.178 5.223 -0.045 RESID 107 (D): C 173.615 173.615 174.481 -0.866 RESID 107 (D): CA 53.703 53.703 53.799 -0.096 RESID 107 (D): CB 45.290 45.290 43.417 1.873 RESID 107 (D): H 8.858 8.858 8.464 0.394 RESID 108 (V): N 121.639 121.639 117.672 3.967 RESID 108 (V): HA 4.913 4.913 5.239 -0.326 RESID 108 (V): C 174.762 174.762 174.034 0.728 RESID 108 (V): CA 60.832 60.832 60.037 0.795 RESID 108 (V): CB 33.939 33.939 35.242 -1.303 RESID 108 (V): H 8.550 8.550 8.437 0.113 RESID 109 (Y): N 121.685 121.685 117.253 4.432 RESID 109 (Y): HA 5.419 5.419 5.139 0.280 RESID 109 (Y): C 173.430 173.430 172.981 0.449 RESID 109 (Y): CA 55.460 55.460 56.283 -0.823 RESID 109 (Y): CB 42.041 42.041 40.333 1.708 RESID 109 (Y): H 8.894 8.894 7.935 0.959 RESID 110 (F): N 117.355 117.355 118.590 -1.235 RESID 110 (F): HA 5.845 5.845 5.678 0.167 RESID 110 (F): C 175.425 175.425 175.797 -0.372 RESID 110 (F): CA 56.697 56.697 56.397 0.300 RESID 110 (F): CB 44.118 44.118 42.576 1.542 RESID 110 (F): H 8.898 8.898 8.317 0.581 RESID 111 (I): N 121.807 121.807 121.895 -0.088 RESID 111 (I): HA 5.230 5.230 5.157 0.073 RESID 111 (I): C 176.355 176.355 175.610 0.745 RESID 111 (I): CA 59.979 59.979 59.987 -0.008 RESID 111 (I): CB 39.901 39.901 40.888 -0.987 RESID 111 (I): H 9.660 9.660 9.200 0.460 RESID 112 (S): N 126.063 126.063 123.080 2.983 RESID 112 (S): HA 3.051 3.051 4.007 -0.956 RESID 112 (S): CA 56.697 56.697 55.561 1.136 RESID 112 (S): CB 63.153 63.153 63.138 0.015 RESID 112 (S): H 9.416 9.416 8.178 1.238 RESID 113 (P): HA 4.259 4.259 4.162 0.097 RESID 113 (P): C 177.214 177.214 177.569 -0.355 RESID 113 (P): CA 64.914 64.914 64.907 0.007 RESID 113 (P): CB 31.428 31.428 31.706 -0.278 RESID 114 (Q): N 112.298 112.298 114.327 -2.029 RESID 114 (Q): HA 4.383 4.383 4.250 0.133 RESID 114 (Q): C 175.990 175.990 176.983 -0.993 RESID 114 (Q): CA 55.814 55.814 56.067 -0.253 RESID 114 (Q): CB 28.649 28.649 29.192 -0.542 RESID 114 (Q): H 7.175 7.175 7.804 -0.629 RESID 115 (G): N 108.911 108.911 106.624 2.287 RESID 115 (G): C 174.162 174.162 173.230 0.932 RESID 115 (G): CA 45.319 45.319 45.012 0.307 RESID 115 (G): H 8.150 8.150 7.889 0.261 RESID 116 (L): N 121.038 121.038 120.497 0.541 RESID 116 (L): HA 4.182 4.182 4.045 0.137 RESID 116 (L): C 175.187 175.187 175.812 -0.625 RESID 116 (L): CA 54.772 54.772 54.275 0.497 RESID 116 (L): CB 42.543 42.543 42.063 0.480 RESID 116 (L): H 7.166 7.166 7.390 -0.224 RESID 117 (K): N 121.584 121.584 120.560 1.024 RESID 117 (K): HA 5.269 5.269 4.999 0.270 RESID 117 (K): C 175.984 175.984 175.609 0.375 RESID 117 (K): CA 55.433 55.433 55.127 0.306 RESID 117 (K): CB 34.563 34.563 34.317 0.246 RESID 117 (K): H 8.238 8.238 7.920 0.318 RESID 118 (F): N 121.828 121.828 121.099 0.729 RESID 118 (F): HA 4.912 4.912 4.852 0.060 RESID 118 (F): C 176.449 176.449 175.492 0.957 RESID 118 (F): CA 58.006 58.006 57.288 0.718 RESID 118 (F): CB 42.968 42.968 42.205 0.763 RESID 118 (F): H 9.639 9.639 8.368 1.271 RESID 119 (R): N 119.546 119.546 121.275 -1.729 RESID 119 (R): HA 5.111 5.111 4.809 0.302 RESID 119 (R): C 174.704 174.704 175.681 -0.977 RESID 119 (R): CA 55.171 55.171 55.963 -0.792 RESID 119 (R): CB 31.820 31.820 31.687 0.133 RESID 119 (R): H 9.589 9.589 8.723 0.865 RESID 120 (S): N 110.737 110.737 116.236 -5.499 RESID 120 (S): HA 4.341 4.341 4.768 -0.427 RESID 120 (S): C 172.793 172.793 174.705 -1.912 RESID 120 (S): CA 56.032 56.032 56.878 -0.846 RESID 120 (S): CB 66.492 66.492 64.605 1.887 RESID 120 (S): H 7.625 7.625 7.875 -0.250 RESID 121 (K): N 125.451 125.451 126.467 -1.016 RESID 121 (K): HA 3.634 3.634 3.585 0.049 RESID 121 (K): C 178.826 178.826 178.090 0.736 RESID 121 (K): CA 59.635 59.635 59.009 0.626 RESID 121 (K): CB 31.154 31.154 31.673 -0.519 RESID 121 (K): H 8.816 8.816 8.771 0.045 RESID 122 (S): N 115.374 115.374 115.910 -0.536 RESID 122 (S): HA 4.136 4.136 4.169 -0.033 RESID 122 (S): C 177.427 177.427 176.384 1.043 RESID 122 (S): CA 61.492 61.492 61.641 -0.149 RESID 122 (S): CB 62.342 62.342 62.691 -0.349 RESID 122 (S): H 8.834 8.834 7.847 0.987 RESID 123 (S): N 118.263 118.263 118.282 -0.019 RESID 123 (S): HA 4.418 4.418 4.210 0.208 RESID 123 (S): C 178.017 178.017 176.399 1.618 RESID 123 (S): CA 61.540 61.540 61.488 0.052 RESID 123 (S): CB 62.967 62.967 62.975 -0.008 RESID 123 (S): H 8.043 8.043 7.802 0.241 RESID 124 (L): N 126.780 126.780 122.740 4.040 RESID 124 (L): HA 3.648 3.648 3.561 0.087 RESID 124 (L): C 177.987 177.987 177.730 0.257 RESID 124 (L): CA 58.263 58.263 57.747 0.516 RESID 124 (L): CB 42.301 42.301 41.219 1.082 RESID 124 (L): H 7.686 7.686 7.600 0.086 RESID 125 (A): N 121.665 121.665 120.058 1.607 RESID 125 (A): HA 3.690 3.690 3.886 -0.196 RESID 125 (A): C 180.032 180.032 179.459 0.573 RESID 125 (A): CA 55.687 55.687 55.097 0.590 RESID 125 (A): CB 17.880 17.880 18.113 -0.233 RESID 125 (A): H 8.912 8.912 7.832 1.080 RESID 126 (N): N 115.720 115.720 118.059 -2.339 RESID 126 (N): HA 4.493 4.493 4.507 -0.014 RESID 126 (N): C 177.174 177.174 176.971 0.203 RESID 126 (N): CA 56.371 56.371 56.225 0.146 RESID 126 (N): CB 38.523 38.523 38.869 -0.346 RESID 126 (N): H 7.963 7.963 7.789 0.174 RESID 127 (Y): N 121.605 121.605 122.401 -0.796 RESID 127 (Y): HA 4.289 4.289 4.222 0.067 RESID 127 (Y): C 177.895 177.895 177.843 0.052 RESID 127 (Y): CA 61.576 61.576 61.586 -0.010 RESID 127 (Y): CB 39.051 39.051 38.307 0.744 RESID 127 (Y): H 7.746 7.746 8.446 -0.700 RESID 128 (L): N 119.365 119.365 117.918 1.447 RESID 128 (L): HA 3.798 3.798 3.380 0.418 RESID 128 (L): C 179.418 179.418 178.719 0.699 RESID 128 (L): CA 57.736 57.736 57.810 -0.074 RESID 128 (L): CB 40.893 40.893 41.336 -0.443 RESID 128 (L): H 8.600 8.600 8.095 0.505 RESID 129 (H): N 115.982 115.982 117.870 -1.888 RESID 129 (H): HA 4.514 4.514 4.181 0.333 RESID 129 (H): C 178.014 178.014 177.762 0.252 RESID 129 (H): CA 58.078 58.078 59.554 -1.476 RESID 129 (H): CB 29.346 29.346 29.922 -0.576 RESID 129 (H): H 8.041 8.041 7.719 0.322 RESID 130 (K): N 119.804 119.804 118.836 0.968 RESID 130 (K): HA 4.082 4.082 4.139 -0.057 RESID 130 (K): C 177.320 177.320 178.532 -1.212 RESID 130 (K): CA 58.361 58.361 58.583 -0.222 RESID 130 (K): CB 32.570 32.570 32.497 0.073 RESID 130 (K): H 8.136 8.136 7.955 0.181 RESID 131 (N): N 115.918 115.918 115.221 0.697 RESID 131 (N): HA 4.656 4.656 4.586 0.070 RESID 131 (N): C 175.335 175.335 176.209 -0.874 RESID 131 (N): CA 53.590 53.590 53.415 0.175 RESID 131 (N): CB 39.280 39.280 39.284 -0.004 RESID 131 (N): H 7.663 7.663 7.611 0.052 RESID 132 (G): N 108.472 108.472 106.968 1.504 RESID 132 (G): C 174.647 174.647 174.732 -0.085 RESID 132 (G): CA 46.329 46.329 45.431 0.898 RESID 132 (G): H 7.854 7.854 7.829 0.025 RESID 133 (E): N 120.028 120.028 119.908 0.120 RESID 133 (E): HA 4.360 4.360 4.193 0.167 RESID 133 (E): C 177.324 177.324 177.364 -0.040 RESID 133 (E): CA 56.712 56.712 57.785 -1.073 RESID 133 (E): CB 29.889 29.889 30.199 -0.310 RESID 133 (E): H 8.142 8.142 7.657 0.485 RESID 134 (T): N 114.986 114.986 108.060 6.926 RESID 134 (T): HA 4.362 4.362 3.870 0.492 RESID 134 (T): C 174.926 174.926 174.891 0.035 RESID 134 (T): CA 62.028 62.028 63.170 -1.143 RESID 134 (T): CB 69.927 69.927 67.616 2.311 RESID 134 (T): H 8.363 8.363 7.627 0.736 RESID 135 (S): N 118.353 118.353 117.139 1.214 RESID 135 (S): HA 4.530 4.530 4.210 0.320 RESID 135 (S): C 174.284 174.284 175.016 -0.732 RESID 135 (S): CA 59.506 59.506 61.064 -1.558 RESID 135 (S): CB 63.812 63.812 63.106 0.706 RESID 135 (S): H 8.580 8.580 8.356 0.224 RESID 136 (L): N 122.995 122.995 121.172 1.823 RESID 136 (L): HA 4.456 4.456 4.406 0.050 RESID 136 (L): C 175.105 175.105 175.839 -0.734 RESID 136 (L): CA 54.521 54.521 54.451 0.070 RESID 136 (L): CB 44.476 44.476 42.672 1.804 RESID 136 (L): H 8.048 8.048 7.766 0.282 RESID 137 (K): N 121.086 121.086 120.026 1.060 RESID 137 (K): CA 53.066 53.066 53.833 -0.767 RESID 137 (K): CB 33.201 33.201 32.743 0.458 RESID 137 (K): H 8.786 8.786 9.255 -0.469 RESID 138 (P): HA 3.956 3.956 4.072 -0.116 RESID 138 (P): C 177.652 177.652 176.497 1.155 RESID 138 (P): CA 66.037 66.037 65.075 0.962 RESID 138 (P): CB 31.469 31.469 31.936 -0.467 RESID 139 (E): N 113.380 113.380 114.236 -0.856 RESID 139 (E): HA 4.145 4.145 4.489 -0.344 RESID 139 (E): C 176.688 176.688 176.323 0.365 RESID 139 (E): CA 58.771 58.771 56.432 2.339 RESID 139 (E): CB 28.534 28.534 29.348 -0.814 RESID 139 (E): H 8.889 8.889 8.203 0.686 RESID 140 (D): N 119.519 119.519 120.121 -0.602 RESID 140 (D): HA 4.304 4.304 4.518 -0.214 RESID 140 (D): C 174.537 174.537 176.372 -1.835 RESID 140 (D): CA 55.908 55.908 55.329 0.579 RESID 140 (D): CB 40.873 40.873 41.124 -0.251 RESID 140 (D): H 8.027 8.027 8.328 -0.301 RESID 141 (F): N 118.825 118.825 119.622 -0.797 RESID 141 (F): HA 3.867 3.867 3.914 -0.047 RESID 141 (F): C 173.522 173.522 174.351 -0.829 RESID 141 (F): CA 57.268 57.268 57.115 0.153 RESID 141 (F): CB 39.479 39.479 38.321 1.158 RESID 141 (F): H 7.539 7.539 7.771 -0.232 RESID 142 (D): N 122.733 122.733 124.995 -2.262 RESID 142 (D): HA 4.882 4.882 4.185 0.697 RESID 142 (D): C 176.424 176.424 174.902 1.522 RESID 142 (D): CA 53.623 53.623 52.366 1.257 RESID 142 (D): CB 41.683 41.683 43.559 -1.876 RESID 142 (D): H 8.546 8.546 7.921 0.625 RESID 143 (F): N 127.545 127.545 123.863 3.682 RESID 143 (F): HA 4.508 4.508 4.782 -0.274 RESID 143 (F): C 174.878 174.878 175.798 -0.920 RESID 143 (F): CA 59.002 59.002 58.298 0.704 RESID 143 (F): CB 39.504 39.504 39.258 0.246 RESID 143 (F): H 9.406 9.406 8.385 1.021 RESID 144 (T): N 114.719 114.719 120.252 -5.533 RESID 144 (T): HA 4.581 4.581 4.555 0.026 RESID 144 (T): CA 62.519 62.519 61.652 0.867 RESID 144 (T): CB 70.241 70.241 72.077 -1.836 RESID 144 (T): H 8.360 8.360 8.301 0.059 RESID 145 (V): HA 3.992 3.992 4.244 -0.252 RESID 145 (V): C 176.097 176.097 176.032 0.065 RESID 145 (V): CA 62.742 62.742 63.322 -0.580 RESID 145 (V): CB 32.515 32.515 31.977 0.538 RESID 145 (V): H 8.856 8.856 8.506 0.350 RESID 146 (L): N 124.454 124.454 120.990 3.464 RESID 146 (L): HA 4.366 4.366 4.302 0.064 RESID 146 (L): C 176.924 176.924 177.771 -0.847 RESID 146 (L): CA 54.963 54.963 56.047 -1.084 RESID 146 (L): CB 42.438 42.438 42.272 0.166 RESID 146 (L): H 8.082 8.082 7.632 0.450 RESID 147 (S): N 117.581 117.581 109.848 7.733 RESID 147 (S): HA 4.589 4.589 4.597 -0.008 RESID 147 (S): C 173.419 173.419 173.005 0.414 RESID 147 (S): CA 58.281 58.281 57.508 0.773 RESID 147 (S): CB 63.886 63.886 64.187 -0.301 RESID 147 (S): H 8.216 8.216 7.901 0.315 N HA C CA CB H RESID 80 (T): -4.694 0.008 0.522 -0.487 -0.016 -0.046 RESID 81 (E): -1.381 0.403 -0.274 -2.202 1.496 -0.471 RESID 82 (C): 5.469 -0.108 0.521 0.092 -2.370 0.247 RESID 83 (R): 1.803 0.105 0.628 -1.286 0.496 0.148 RESID 84 (K): -2.580 ----- 0.275 -0.839 0.908 -0.334 RESID 85 (S): 1.521 -0.156 -1.570 -0.638 -0.911 0.098 RESID 86 (V): 0.886 -0.147 ----- 0.161 1.096 -0.059 RESID 87 (P): ----- -0.225 -1.124 0.932 -0.156 ----- RESID 88 (C): -1.940 -0.073 0.180 0.192 -1.359 -0.028 RESID 89 (G): 1.386 ----- 0.922 0.580 ----- 0.445 RESID 90 (W): 1.320 -0.416 -0.917 1.070 -1.980 0.873 RESID 91 (E): -1.187 -0.043 -0.819 0.196 -0.606 -0.020 RESID 92 (R): 3.728 -0.327 -0.267 -0.437 1.188 0.368 RESID 93 (V): 3.292 -0.121 -0.393 1.199 -1.146 0.678 RESID 94 (V): 4.761 -0.216 0.678 0.947 -1.166 0.224 RESID 95 (K): 1.651 0.147 -0.233 0.471 0.601 0.113 RESID 96 (Q): 5.578 -0.032 -0.160 -0.675 0.429 0.482 RESID 97 (R): 2.490 0.191 3.525 1.708 -0.923 1.114 RESID 98 (L): -1.367 -0.074 1.241 1.347 3.287 0.709 RESID 99 (F): -3.705 0.152 -2.023 -1.103 2.477 -0.109 RESID 100 (G): -2.811 ----- 1.237 -1.373 ----- 0.030 RESID 101 (K): 1.123 -0.152 2.175 1.800 0.225 0.838 RESID 102 (T): -0.679 -0.007 -1.017 -0.281 -0.569 1.256 RESID 103 (A): -1.599 -0.693 -0.649 0.427 -0.811 -0.976 RESID 104 (G): 1.773 ----- 0.865 -0.490 ----- 0.038 RESID 105 (R): -1.379 0.191 -1.006 0.077 -0.419 0.143 RESID 106 (F): -1.281 0.765 0.255 -0.355 1.274 0.400 RESID 107 (D): -6.293 -0.045 -0.866 -0.096 1.873 0.394 RESID 108 (V): 3.967 -0.326 0.728 0.795 -1.303 0.113 RESID 109 (Y): 4.432 0.280 0.449 -0.823 1.708 0.959 RESID 110 (F): -1.235 0.167 -0.372 0.300 1.542 0.581 RESID 111 (I): -0.088 0.073 0.745 -0.008 -0.987 0.460 RESID 112 (S): 2.983 -0.956 ----- 1.136 0.015 1.238 RESID 113 (P): ----- 0.097 -0.355 0.007 -0.278 ----- RESID 114 (Q): -2.029 0.133 -0.993 -0.253 -0.542 -0.629 RESID 115 (G): 2.287 ----- 0.932 0.307 ----- 0.261 RESID 116 (L): 0.541 0.137 -0.625 0.497 0.480 -0.224 RESID 117 (K): 1.024 0.270 0.375 0.306 0.246 0.318 RESID 118 (F): 0.729 0.060 0.957 0.718 0.763 1.271 RESID 119 (R): -1.729 0.302 -0.977 -0.792 0.133 0.865 RESID 120 (S): -5.499 -0.427 -1.912 -0.846 1.887 -0.250 RESID 121 (K): -1.016 0.049 0.736 0.626 -0.519 0.045 RESID 122 (S): -0.536 -0.033 1.043 -0.149 -0.349 0.987 RESID 123 (S): -0.019 0.208 1.618 0.052 -0.008 0.241 RESID 124 (L): 4.040 0.087 0.257 0.516 1.082 0.086 RESID 125 (A): 1.607 -0.196 0.573 0.590 -0.233 1.080 RESID 126 (N): -2.339 -0.014 0.203 0.146 -0.346 0.174 RESID 127 (Y): -0.796 0.067 0.052 -0.010 0.744 -0.700 RESID 128 (L): 1.447 0.418 0.699 -0.074 -0.443 0.505 RESID 129 (H): -1.888 0.333 0.252 -1.476 -0.576 0.322 RESID 130 (K): 0.968 -0.057 -1.212 -0.222 0.073 0.181 RESID 131 (N): 0.697 0.070 -0.874 0.175 -0.004 0.052 RESID 132 (G): 1.504 ----- -0.085 0.898 ----- 0.025 RESID 133 (E): 0.120 0.167 -0.040 -1.073 -0.310 0.485 RESID 134 (T): 6.926 0.492 0.035 -1.143 2.311 0.736 RESID 135 (S): 1.214 0.320 -0.732 -1.558 0.706 0.224 RESID 136 (L): 1.823 0.050 -0.734 0.070 1.804 0.282 RESID 137 (K): 1.060 ----- ----- -0.767 0.458 -0.469 RESID 138 (P): ----- -0.116 1.155 0.962 -0.467 ----- RESID 139 (E): -0.856 -0.344 0.365 2.339 -0.814 0.686 RESID 140 (D): -0.602 -0.214 -1.835 0.579 -0.251 -0.301 RESID 141 (F): -0.797 -0.047 -0.829 0.153 1.158 -0.232 RESID 142 (D): -2.262 0.697 1.522 1.257 -1.876 0.625 RESID 143 (F): 3.682 -0.274 -0.920 0.704 0.246 1.021 RESID 144 (T): -5.533 0.026 ----- 0.867 -1.836 0.059 RESID 145 (V): ----- -0.252 0.065 -0.580 0.538 0.350 RESID 146 (L): 3.464 0.064 -0.847 -1.084 0.166 0.450 RESID 147 (S): 7.733 -0.008 0.414 0.773 -0.301 0.315 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 64 Average Difference: -0.483 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 70 Average Difference: -0.054 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 65 Average Difference: -0.038 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 69 Average Difference: -0.069 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 64 Average Difference: -0.115 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 65 Average Difference: -0.288 +/- 0.484 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 175.103 -0.143 RESID 79 (S): CA 58.539 58.539 58.184 0.355 RESID 79 (S): CB 64.005 64.005 63.742 0.263 RESID 80 (T): N 115.664 115.664 119.261 -3.597 RESID 80 (T): HA 4.389 4.389 4.514 -0.125 RESID 80 (T): C 174.574 174.574 173.622 0.952 RESID 80 (T): CA 62.123 62.123 62.692 -0.569 RESID 80 (T): CB 69.660 69.660 69.235 0.425 RESID 80 (T): H 8.340 8.340 8.501 -0.161 RESID 81 (E): N 123.120 123.120 119.818 3.302 RESID 81 (E): HA 4.315 4.315 4.491 -0.176 RESID 81 (E): C 176.123 176.123 174.620 1.503 RESID 81 (E): CA 56.672 56.672 56.115 0.557 RESID 81 (E): CB 30.260 30.260 31.872 -1.612 RESID 81 (E): H 8.434 8.434 7.941 0.493 RESID 82 (C): N 120.924 120.924 121.666 -0.742 RESID 82 (C): HA 4.485 4.485 4.810 -0.325 RESID 82 (C): C 174.341 174.341 174.531 -0.190 RESID 82 (C): CA 58.456 58.456 57.931 0.525 RESID 82 (C): CB 27.989 27.989 30.484 -2.495 RESID 82 (C): H 8.392 8.392 8.458 -0.066 RESID 83 (R): N 124.156 124.156 118.655 5.501 RESID 83 (R): HA 4.367 4.367 3.958 0.409 RESID 83 (R): C 176.140 176.140 174.956 1.184 RESID 83 (R): CA 56.268 56.268 57.909 -1.641 RESID 83 (R): CB 30.862 30.862 28.471 2.391 RESID 83 (R): H 8.478 8.478 8.451 0.027 RESID 84 (K): N 122.766 122.766 120.422 2.344 RESID 84 (K): C 176.555 176.555 175.348 1.207 RESID 84 (K): CA 55.975 55.975 56.938 -0.963 RESID 84 (K): CB 33.334 33.334 31.402 1.932 RESID 84 (K): H 8.413 8.413 8.060 0.353 RESID 85 (S): N 118.305 118.305 116.270 2.035 RESID 85 (S): HA 4.408 4.408 4.531 -0.123 RESID 85 (S): C 173.669 173.669 172.603 1.066 RESID 85 (S): CA 58.288 58.288 58.957 -0.669 RESID 85 (S): CB 63.932 63.932 64.600 -0.668 RESID 85 (S): H 8.440 8.440 8.163 0.277 RESID 86 (V): N 123.628 123.628 123.478 0.150 RESID 86 (V): HA 4.285 4.285 4.442 -0.157 RESID 86 (V): CA 60.169 60.169 60.145 0.024 RESID 86 (V): CB 33.380 33.380 32.593 0.787 RESID 86 (V): H 8.279 8.279 8.229 0.050 RESID 87 (P): HA 4.201 4.201 4.310 -0.109 RESID 87 (P): C 175.673 175.673 176.495 -0.822 RESID 87 (P): CA 63.622 63.622 62.814 0.808 RESID 87 (P): CB 32.040 32.040 32.005 0.035 RESID 88 (C): N 120.983 120.983 121.396 -0.413 RESID 88 (C): HA 4.244 4.244 4.366 -0.122 RESID 88 (C): C 176.345 176.345 176.377 -0.032 RESID 88 (C): CA 61.162 61.162 61.308 -0.146 RESID 88 (C): CB 26.920 26.920 28.135 -1.215 RESID 88 (C): H 8.393 8.393 8.486 -0.093 RESID 89 (G): N 115.997 115.997 112.228 3.769 RESID 89 (G): C 174.168 174.168 173.847 0.321 RESID 89 (G): CA 45.450 45.450 44.903 0.547 RESID 89 (G): H 9.011 9.011 8.665 0.346 RESID 90 (W): N 121.603 121.603 120.578 1.025 RESID 90 (W): HA 4.972 4.972 4.953 0.019 RESID 90 (W): C 175.327 175.327 176.601 -1.274 RESID 90 (W): CA 57.469 57.469 55.785 1.684 RESID 90 (W): CB 29.505 29.505 30.678 -1.173 RESID 90 (W): H 8.406 8.406 7.546 0.860 RESID 91 (E): N 119.691 119.691 119.677 0.014 RESID 91 (E): HA 4.851 4.851 4.829 0.022 RESID 91 (E): C 174.309 174.309 175.540 -1.231 RESID 91 (E): CA 55.065 55.065 55.275 -0.210 RESID 91 (E): CB 33.413 33.413 32.857 0.556 RESID 91 (E): H 8.963 8.963 8.431 0.532 RESID 92 (R): N 126.749 126.749 122.253 4.496 RESID 92 (R): HA 4.435 4.435 5.073 -0.638 RESID 92 (R): C 174.635 174.635 175.265 -0.630 RESID 92 (R): CA 54.831 54.831 55.129 -0.298 RESID 92 (R): CB 33.153 33.153 32.648 0.505 RESID 92 (R): H 8.944 8.944 8.589 0.355 RESID 93 (V): N 130.450 130.450 124.195 6.255 RESID 93 (V): HA 4.129 4.129 4.365 -0.236 RESID 93 (V): C 173.391 173.391 173.959 -0.568 RESID 93 (V): CA 61.554 61.554 60.739 0.815 RESID 93 (V): CB 34.326 34.326 34.822 -0.496 RESID 93 (V): H 9.096 9.096 8.365 0.731 RESID 94 (V): N 125.534 125.534 121.457 4.077 RESID 94 (V): HA 4.655 4.655 5.022 -0.367 RESID 94 (V): C 175.830 175.830 174.806 1.024 RESID 94 (V): CA 61.295 61.295 59.887 1.408 RESID 94 (V): CB 33.064 33.064 33.596 -0.532 RESID 94 (V): H 8.341 8.341 8.249 0.092 RESID 95 (K): N 128.357 128.357 126.831 1.526 RESID 95 (K): HA 4.884 4.884 4.881 0.003 RESID 95 (K): C 175.169 175.169 175.590 -0.421 RESID 95 (K): CA 54.736 54.736 55.030 -0.294 RESID 95 (K): CB 36.190 36.190 34.680 1.510 RESID 95 (K): H 9.158 9.158 8.964 0.194 RESID 96 (Q): N 128.341 128.341 122.641 5.700 RESID 96 (Q): HA 4.470 4.470 4.785 -0.315 RESID 96 (Q): C 175.665 175.665 176.029 -0.364 RESID 96 (Q): CA 54.807 54.807 54.426 0.381 RESID 96 (Q): CB 30.119 30.119 30.591 -0.472 RESID 96 (Q): H 8.943 8.943 8.556 0.387 RESID 97 (R): N 127.147 127.147 123.071 4.076 RESID 97 (R): HA 4.439 4.439 4.504 -0.065 RESID 97 (R): C 178.214 178.214 175.379 2.835 RESID 97 (R): CA 57.719 57.719 56.067 1.652 RESID 97 (R): CB 30.325 30.325 30.951 -0.626 RESID 97 (R): H 9.117 9.117 8.159 0.958 RESID 98 (L): N 125.934 125.934 124.498 1.436 RESID 98 (L): HA 4.342 4.342 4.405 -0.063 RESID 98 (L): C 176.647 176.647 176.518 0.129 RESID 98 (L): CA 55.683 55.683 55.008 0.675 RESID 98 (L): CB 44.063 44.063 41.350 2.713 RESID 98 (L): H 9.054 9.054 9.028 0.026 RESID 99 (F): N 119.325 119.325 119.686 -0.361 RESID 99 (F): HA 4.951 4.951 4.735 0.216 RESID 99 (F): C 173.854 173.854 177.014 -3.160 RESID 99 (F): CA 56.704 56.704 57.943 -1.239 RESID 99 (F): CB 42.755 42.755 38.489 4.266 RESID 99 (F): H 8.245 8.245 7.788 0.457 RESID 100 (G): N 104.714 104.714 108.176 -3.462 RESID 100 (G): C 176.173 176.173 175.452 0.721 RESID 100 (G): CA 44.124 44.124 45.283 -1.159 RESID 100 (G): H 8.111 8.111 8.286 -0.175 RESID 101 (K): N 122.597 122.597 121.065 1.532 RESID 101 (K): HA 4.112 4.112 3.972 0.140 RESID 101 (K): C 179.615 179.615 176.978 2.637 RESID 101 (K): CA 59.670 59.670 58.476 1.194 RESID 101 (K): CB 32.774 32.774 32.368 0.406 RESID 101 (K): H 9.134 9.134 8.598 0.536 RESID 102 (T): N 108.650 108.650 109.089 -0.439 RESID 102 (T): HA 4.339 4.339 4.291 0.048 RESID 102 (T): C 172.966 172.966 174.092 -1.126 RESID 102 (T): CA 61.304 61.304 61.460 -0.156 RESID 102 (T): CB 68.948 68.948 68.006 0.942 RESID 102 (T): H 8.982 8.982 7.606 1.376 RESID 103 (A): N 123.171 123.171 123.504 -0.333 RESID 103 (A): HA 3.367 3.367 3.892 -0.525 RESID 103 (A): C 178.082 178.082 177.821 0.261 RESID 103 (A): CA 54.115 54.115 53.552 0.563 RESID 103 (A): CB 17.941 17.941 18.928 -0.987 RESID 103 (A): H 6.932 6.932 7.792 -0.860 RESID 104 (G): N 111.443 111.443 107.614 3.829 RESID 104 (G): C 175.274 175.274 174.499 0.775 RESID 104 (G): CA 44.484 44.484 44.959 -0.475 RESID 104 (G): H 8.545 8.545 8.783 -0.238 RESID 105 (R): N 119.647 119.647 121.540 -1.893 RESID 105 (R): HA 4.417 4.417 4.296 0.121 RESID 105 (R): C 174.184 174.184 175.178 -0.994 RESID 105 (R): CA 56.744 56.744 55.803 0.941 RESID 105 (R): CB 30.741 30.741 31.037 -0.296 RESID 105 (R): H 7.646 7.646 7.528 0.118 RESID 106 (F): N 117.619 117.619 120.122 -2.503 RESID 106 (F): HA 5.423 5.423 4.640 0.783 RESID 106 (F): C 175.443 175.443 175.490 -0.047 RESID 106 (F): CA 57.188 57.188 58.034 -0.846 RESID 106 (F): CB 42.528 42.528 40.299 2.229 RESID 106 (F): H 8.745 8.745 8.513 0.232 RESID 107 (D): N 119.340 119.340 127.220 -7.880 RESID 107 (D): HA 5.178 5.178 5.216 -0.038 RESID 107 (D): C 173.615 173.615 174.623 -1.008 RESID 107 (D): CA 53.703 53.703 53.926 -0.223 RESID 107 (D): CB 45.290 45.290 43.205 2.085 RESID 107 (D): H 8.858 8.858 8.450 0.408 RESID 108 (V): N 121.639 121.639 118.667 2.972 RESID 108 (V): HA 4.913 4.913 5.290 -0.377 RESID 108 (V): C 174.762 174.762 174.173 0.589 RESID 108 (V): CA 60.832 60.832 59.437 1.395 RESID 108 (V): CB 33.939 33.939 35.254 -1.315 RESID 108 (V): H 8.550 8.550 8.580 -0.030 RESID 109 (Y): N 121.685 121.685 118.065 3.620 RESID 109 (Y): HA 5.419 5.419 5.218 0.201 RESID 109 (Y): C 173.430 173.430 173.858 -0.428 RESID 109 (Y): CA 55.460 55.460 56.349 -0.889 RESID 109 (Y): CB 42.041 42.041 39.916 2.125 RESID 109 (Y): H 8.894 8.894 7.859 1.035 RESID 110 (F): N 117.355 117.355 117.627 -0.272 RESID 110 (F): HA 5.845 5.845 5.654 0.191 RESID 110 (F): C 175.425 175.425 174.382 1.043 RESID 110 (F): CA 56.697 56.697 55.310 1.387 RESID 110 (F): CB 44.118 44.118 41.239 2.879 RESID 110 (F): H 8.898 8.898 8.171 0.727 RESID 111 (I): N 121.807 121.807 124.020 -2.213 RESID 111 (I): HA 5.230 5.230 4.418 0.812 RESID 111 (I): C 176.355 176.355 175.862 0.493 RESID 111 (I): CA 59.979 59.979 59.994 -0.015 RESID 111 (I): CB 39.901 39.901 39.946 -0.045 RESID 111 (I): H 9.660 9.660 8.632 1.028 RESID 112 (S): N 126.063 126.063 122.863 3.200 RESID 112 (S): HA 3.051 3.051 4.223 -1.172 RESID 112 (S): CA 56.697 56.697 56.169 0.528 RESID 112 (S): CB 63.153 63.153 62.268 0.885 RESID 112 (S): H 9.416 9.416 8.111 1.305 RESID 113 (P): HA 4.259 4.259 4.403 -0.144 RESID 113 (P): C 177.214 177.214 176.802 0.412 RESID 113 (P): CA 64.914 64.914 64.635 0.279 RESID 113 (P): CB 31.428 31.428 31.694 -0.266 RESID 114 (Q): N 112.298 112.298 116.602 -4.304 RESID 114 (Q): HA 4.383 4.383 4.345 0.038 RESID 114 (Q): C 175.990 175.990 177.156 -1.166 RESID 114 (Q): CA 55.814 55.814 55.654 0.160 RESID 114 (Q): CB 28.649 28.649 28.074 0.575 RESID 114 (Q): H 7.175 7.175 8.026 -0.851 RESID 115 (G): N 108.911 108.911 107.530 1.381 RESID 115 (G): C 174.162 174.162 173.915 0.247 RESID 115 (G): CA 45.319 45.319 45.544 -0.225 RESID 115 (G): H 8.150 8.150 8.086 0.064 RESID 116 (L): N 121.038 121.038 120.443 0.595 RESID 116 (L): HA 4.182 4.182 4.134 0.048 RESID 116 (L): C 175.187 175.187 175.874 -0.687 RESID 116 (L): CA 54.772 54.772 54.085 0.687 RESID 116 (L): CB 42.543 42.543 42.492 0.051 RESID 116 (L): H 7.166 7.166 7.500 -0.334 RESID 117 (K): N 121.584 121.584 120.683 0.901 RESID 117 (K): HA 5.269 5.269 4.028 1.241 RESID 117 (K): C 175.984 175.984 174.773 1.211 RESID 117 (K): CA 55.433 55.433 55.441 -0.007 RESID 117 (K): CB 34.563 34.563 33.804 0.759 RESID 117 (K): H 8.238 8.238 7.781 0.457 RESID 118 (F): N 121.828 121.828 122.419 -0.591 RESID 118 (F): HA 4.912 4.912 4.553 0.359 RESID 118 (F): C 176.449 176.449 173.859 2.590 RESID 118 (F): CA 58.006 58.006 56.971 1.035 RESID 118 (F): CB 42.968 42.968 41.948 1.020 RESID 118 (F): H 9.639 9.639 7.722 1.917 RESID 119 (R): N 119.546 119.546 119.606 -0.060 RESID 119 (R): HA 5.111 5.111 4.494 0.617 RESID 119 (R): C 174.704 174.704 175.302 -0.598 RESID 119 (R): CA 55.171 55.171 55.640 -0.469 RESID 119 (R): CB 31.820 31.820 31.485 0.335 RESID 119 (R): H 9.589 9.589 8.689 0.900 RESID 120 (S): N 110.737 110.737 115.791 -5.054 RESID 120 (S): HA 4.341 4.341 4.729 -0.388 RESID 120 (S): C 172.793 172.793 174.534 -1.741 RESID 120 (S): CA 56.032 56.032 56.284 -0.252 RESID 120 (S): CB 66.492 66.492 65.429 1.063 RESID 120 (S): H 7.625 7.625 7.683 -0.058 RESID 121 (K): N 125.451 125.451 126.063 -0.612 RESID 121 (K): HA 3.634 3.634 3.847 -0.213 RESID 121 (K): C 178.826 178.826 178.238 0.588 RESID 121 (K): CA 59.635 59.635 59.901 -0.266 RESID 121 (K): CB 31.154 31.154 32.239 -1.085 RESID 121 (K): H 8.816 8.816 8.895 -0.079 RESID 122 (S): N 115.374 115.374 114.472 0.902 RESID 122 (S): HA 4.136 4.136 4.179 -0.043 RESID 122 (S): C 177.427 177.427 176.247 1.180 RESID 122 (S): CA 61.492 61.492 61.594 -0.102 RESID 122 (S): CB 62.342 62.342 62.325 0.017 RESID 122 (S): H 8.834 8.834 7.954 0.880 RESID 123 (S): N 118.263 118.263 118.850 -0.587 RESID 123 (S): HA 4.418 4.418 4.193 0.225 RESID 123 (S): C 178.017 178.017 176.640 1.377 RESID 123 (S): CA 61.540 61.540 60.882 0.659 RESID 123 (S): CB 62.967 62.967 62.904 0.063 RESID 123 (S): H 8.043 8.043 7.615 0.428 RESID 124 (L): N 126.780 126.780 122.945 3.835 RESID 124 (L): HA 3.648 3.648 3.828 -0.180 RESID 124 (L): C 177.987 177.987 177.985 0.002 RESID 124 (L): CA 58.263 58.263 57.499 0.764 RESID 124 (L): CB 42.301 42.301 41.389 0.912 RESID 124 (L): H 7.686 7.686 7.687 -0.001 RESID 125 (A): N 121.665 121.665 120.294 1.371 RESID 125 (A): HA 3.690 3.690 3.941 -0.251 RESID 125 (A): C 180.032 180.032 179.584 0.448 RESID 125 (A): CA 55.687 55.687 55.128 0.559 RESID 125 (A): CB 17.880 17.880 18.338 -0.458 RESID 125 (A): H 8.912 8.912 7.999 0.913 RESID 126 (N): N 115.720 115.720 117.370 -1.650 RESID 126 (N): HA 4.493 4.493 4.604 -0.111 RESID 126 (N): C 177.174 177.174 177.143 0.031 RESID 126 (N): CA 56.371 56.371 55.741 0.630 RESID 126 (N): CB 38.523 38.523 38.520 0.003 RESID 126 (N): H 7.963 7.963 7.835 0.128 RESID 127 (Y): N 121.605 121.605 123.036 -1.431 RESID 127 (Y): HA 4.289 4.289 4.138 0.150 RESID 127 (Y): C 177.895 177.895 177.533 0.362 RESID 127 (Y): CA 61.576 61.576 61.975 -0.399 RESID 127 (Y): CB 39.051 39.051 38.019 1.032 RESID 127 (Y): H 7.746 7.746 8.579 -0.833 RESID 128 (L): N 119.365 119.365 118.243 1.122 RESID 128 (L): HA 3.798 3.798 3.687 0.111 RESID 128 (L): C 179.418 179.418 179.020 0.398 RESID 128 (L): CA 57.736 57.736 57.675 0.061 RESID 128 (L): CB 40.893 40.893 41.653 -0.760 RESID 128 (L): H 8.600 8.600 8.126 0.474 RESID 129 (H): N 115.982 115.982 116.645 -0.663 RESID 129 (H): HA 4.514 4.514 4.172 0.342 RESID 129 (H): C 178.014 178.014 177.314 0.700 RESID 129 (H): CA 58.078 58.078 59.099 -1.022 RESID 129 (H): CB 29.346 29.346 29.970 -0.624 RESID 129 (H): H 8.041 8.041 7.534 0.507 RESID 130 (K): N 119.804 119.804 119.121 0.683 RESID 130 (K): HA 4.082 4.082 3.991 0.091 RESID 130 (K): C 177.320 177.320 178.287 -0.967 RESID 130 (K): CA 58.361 58.361 58.440 -0.079 RESID 130 (K): CB 32.570 32.570 32.652 -0.082 RESID 130 (K): H 8.136 8.136 8.246 -0.110 RESID 131 (N): N 115.918 115.918 115.601 0.317 RESID 131 (N): HA 4.656 4.656 4.572 0.084 RESID 131 (N): C 175.335 175.335 176.229 -0.894 RESID 131 (N): CA 53.590 53.590 53.113 0.477 RESID 131 (N): CB 39.280 39.280 38.035 1.245 RESID 131 (N): H 7.663 7.663 8.110 -0.447 RESID 132 (G): N 108.472 108.472 106.373 2.099 RESID 132 (G): C 174.647 174.647 173.810 0.837 RESID 132 (G): CA 46.329 46.329 45.069 1.260 RESID 132 (G): H 7.854 7.854 7.265 0.589 RESID 133 (E): N 120.028 120.028 122.600 -2.572 RESID 133 (E): HA 4.360 4.360 4.368 -0.008 RESID 133 (E): C 177.324 177.324 175.733 1.591 RESID 133 (E): CA 56.712 56.712 55.275 1.437 RESID 133 (E): CB 29.889 29.889 30.009 -0.120 RESID 133 (E): H 8.142 8.142 8.830 -0.688 RESID 134 (T): N 114.986 114.986 116.021 -1.035 RESID 134 (T): HA 4.362 4.362 4.497 -0.135 RESID 134 (T): C 174.926 174.926 175.599 -0.673 RESID 134 (T): CA 62.028 62.028 62.032 -0.004 RESID 134 (T): CB 69.927 69.927 69.558 0.369 RESID 134 (T): H 8.363 8.363 8.114 0.249 RESID 135 (S): N 118.353 118.353 118.123 0.230 RESID 135 (S): HA 4.530 4.530 4.275 0.255 RESID 135 (S): C 174.284 174.284 174.926 -0.642 RESID 135 (S): CA 59.506 59.506 59.998 -0.492 RESID 135 (S): CB 63.812 63.812 63.345 0.467 RESID 135 (S): H 8.580 8.580 8.258 0.322 RESID 136 (L): N 122.995 122.995 121.106 1.889 RESID 136 (L): HA 4.456 4.456 4.237 0.219 RESID 136 (L): C 175.105 175.105 176.171 -1.066 RESID 136 (L): CA 54.521 54.521 55.094 -0.573 RESID 136 (L): CB 44.476 44.476 42.153 2.323 RESID 136 (L): H 8.048 8.048 7.831 0.217 RESID 137 (K): N 121.086 121.086 121.787 -0.701 RESID 137 (K): CA 53.066 53.066 53.558 -0.492 RESID 137 (K): CB 33.201 33.201 32.988 0.213 RESID 137 (K): H 8.786 8.786 8.253 0.533 RESID 138 (P): HA 3.956 3.956 4.219 -0.263 RESID 138 (P): C 177.652 177.652 176.856 0.796 RESID 138 (P): CA 66.037 66.037 64.995 1.042 RESID 138 (P): CB 31.469 31.469 31.912 -0.443 RESID 139 (E): N 113.380 113.380 114.227 -0.847 RESID 139 (E): HA 4.145 4.145 4.612 -0.467 RESID 139 (E): C 176.688 176.688 176.798 -0.110 RESID 139 (E): CA 58.771 58.771 56.716 2.055 RESID 139 (E): CB 28.534 28.534 28.794 -0.260 RESID 139 (E): H 8.889 8.889 8.145 0.744 RESID 140 (D): N 119.519 119.519 119.736 -0.217 RESID 140 (D): HA 4.304 4.304 4.648 -0.344 RESID 140 (D): C 174.537 174.537 176.797 -2.260 RESID 140 (D): CA 55.908 55.908 54.708 1.200 RESID 140 (D): CB 40.873 40.873 41.886 -1.013 RESID 140 (D): H 8.027 8.027 8.519 -0.492 RESID 141 (F): N 118.825 118.825 118.988 -0.163 RESID 141 (F): HA 3.867 3.867 4.354 -0.487 RESID 141 (F): C 173.522 173.522 174.696 -1.174 RESID 141 (F): CA 57.268 57.268 56.335 0.933 RESID 141 (F): CB 39.479 39.479 38.974 0.505 RESID 141 (F): H 7.539 7.539 7.831 -0.292 RESID 142 (D): N 122.733 122.733 126.008 -3.275 RESID 142 (D): HA 4.882 4.882 4.433 0.449 RESID 142 (D): C 176.424 176.424 174.584 1.840 RESID 142 (D): CA 53.623 53.623 52.659 0.964 RESID 142 (D): CB 41.683 41.683 41.424 0.259 RESID 142 (D): H 8.546 8.546 8.429 0.117 RESID 143 (F): N 127.545 127.545 120.614 6.931 RESID 143 (F): HA 4.508 4.508 5.133 -0.625 RESID 143 (F): C 174.878 174.878 175.216 -0.338 RESID 143 (F): CA 59.002 59.002 56.236 2.766 RESID 143 (F): CB 39.504 39.504 39.646 -0.142 RESID 143 (F): H 9.406 9.406 8.173 1.233 RESID 144 (T): N 114.719 114.719 118.936 -4.217 RESID 144 (T): HA 4.581 4.581 4.225 0.356 RESID 144 (T): CA 62.519 62.519 61.348 1.171 RESID 144 (T): CB 70.241 70.241 70.162 0.079 RESID 144 (T): H 8.360 8.360 8.184 0.176 RESID 145 (V): HA 3.992 3.992 3.793 0.199 RESID 145 (V): C 176.097 176.097 175.102 0.995 RESID 145 (V): CA 62.742 62.742 62.561 0.181 RESID 145 (V): CB 32.515 32.515 32.034 0.481 RESID 145 (V): H 8.856 8.856 8.146 0.710 RESID 146 (L): N 124.454 124.454 118.542 5.912 RESID 146 (L): HA 4.366 4.366 4.023 0.343 RESID 146 (L): C 176.924 176.924 176.598 0.326 RESID 146 (L): CA 54.963 54.963 55.829 -0.866 RESID 146 (L): CB 42.438 42.438 39.266 3.172 RESID 146 (L): H 8.082 8.082 8.168 -0.086 RESID 147 (S): N 117.581 117.581 118.846 -1.265 RESID 147 (S): HA 4.589 4.589 4.322 0.267 RESID 147 (S): C 173.419 173.419 174.646 -1.227 RESID 147 (S): CA 58.281 58.281 58.731 -0.450 RESID 147 (S): CB 63.886 63.886 64.014 -0.128 RESID 147 (S): H 8.216 8.216 8.135 0.081 N HA C CA CB H RESID 80 (T): -3.597 -0.125 0.952 -0.569 0.425 -0.161 RESID 81 (E): 3.302 -0.176 1.503 0.557 -1.612 0.493 RESID 82 (C): -0.742 -0.325 -0.190 0.525 -2.495 -0.066 RESID 83 (R): 5.501 0.409 1.184 -1.641 2.391 0.027 RESID 84 (K): 2.344 ----- 1.207 -0.963 1.932 0.353 RESID 85 (S): 2.035 -0.123 1.066 -0.669 -0.668 0.277 RESID 86 (V): 0.150 -0.157 ----- 0.024 0.787 0.050 RESID 87 (P): ----- -0.109 -0.822 0.808 0.035 ----- RESID 88 (C): -0.413 -0.122 -0.032 -0.146 -1.215 -0.093 RESID 89 (G): 3.769 ----- 0.321 0.547 ----- 0.346 RESID 90 (W): 1.025 0.019 -1.274 1.684 -1.173 0.860 RESID 91 (E): 0.014 0.022 -1.231 -0.210 0.556 0.532 RESID 92 (R): 4.496 -0.638 -0.630 -0.298 0.505 0.355 RESID 93 (V): 6.255 -0.236 -0.568 0.815 -0.496 0.731 RESID 94 (V): 4.077 -0.367 1.024 1.408 -0.532 0.092 RESID 95 (K): 1.526 0.003 -0.421 -0.294 1.510 0.194 RESID 96 (Q): 5.700 -0.315 -0.364 0.381 -0.472 0.387 RESID 97 (R): 4.076 -0.065 2.835 1.652 -0.626 0.958 RESID 98 (L): 1.436 -0.063 0.129 0.675 2.713 0.026 RESID 99 (F): -0.361 0.216 -3.160 -1.239 4.266 0.457 RESID 100 (G): -3.462 ----- 0.721 -1.159 ----- -0.175 RESID 101 (K): 1.532 0.140 2.637 1.194 0.406 0.536 RESID 102 (T): -0.439 0.048 -1.126 -0.156 0.942 1.376 RESID 103 (A): -0.333 -0.525 0.261 0.563 -0.987 -0.860 RESID 104 (G): 3.829 ----- 0.775 -0.475 ----- -0.238 RESID 105 (R): -1.893 0.121 -0.994 0.941 -0.296 0.118 RESID 106 (F): -2.503 0.783 -0.047 -0.846 2.229 0.232 RESID 107 (D): -7.880 -0.038 -1.008 -0.223 2.085 0.408 RESID 108 (V): 2.972 -0.377 0.589 1.395 -1.315 -0.030 RESID 109 (Y): 3.620 0.201 -0.428 -0.889 2.125 1.035 RESID 110 (F): -0.272 0.191 1.043 1.387 2.879 0.727 RESID 111 (I): -2.213 0.812 0.493 -0.015 -0.045 1.028 RESID 112 (S): 3.200 -1.172 ----- 0.528 0.885 1.305 RESID 113 (P): ----- -0.144 0.412 0.279 -0.266 ----- RESID 114 (Q): -4.304 0.038 -1.166 0.160 0.575 -0.851 RESID 115 (G): 1.381 ----- 0.247 -0.225 ----- 0.064 RESID 116 (L): 0.595 0.048 -0.687 0.687 0.051 -0.334 RESID 117 (K): 0.901 1.241 1.211 -0.007 0.759 0.457 RESID 118 (F): -0.591 0.359 2.590 1.035 1.020 1.917 RESID 119 (R): -0.060 0.617 -0.598 -0.469 0.335 0.900 RESID 120 (S): -5.054 -0.388 -1.741 -0.252 1.063 -0.058 RESID 121 (K): -0.612 -0.213 0.588 -0.266 -1.085 -0.079 RESID 122 (S): 0.902 -0.043 1.180 -0.102 0.017 0.880 RESID 123 (S): -0.587 0.225 1.377 0.659 0.063 0.428 RESID 124 (L): 3.835 -0.180 0.002 0.764 0.912 -0.001 RESID 125 (A): 1.371 -0.251 0.448 0.559 -0.458 0.913 RESID 126 (N): -1.650 -0.111 0.031 0.630 0.003 0.128 RESID 127 (Y): -1.431 0.150 0.362 -0.399 1.032 -0.833 RESID 128 (L): 1.122 0.111 0.398 0.061 -0.760 0.474 RESID 129 (H): -0.663 0.342 0.700 -1.022 -0.624 0.507 RESID 130 (K): 0.683 0.091 -0.967 -0.079 -0.082 -0.110 RESID 131 (N): 0.317 0.084 -0.894 0.477 1.245 -0.447 RESID 132 (G): 2.099 ----- 0.837 1.260 ----- 0.589 RESID 133 (E): -2.572 -0.008 1.591 1.437 -0.120 -0.688 RESID 134 (T): -1.035 -0.135 -0.673 -0.004 0.369 0.249 RESID 135 (S): 0.230 0.255 -0.642 -0.492 0.467 0.322 RESID 136 (L): 1.889 0.219 -1.066 -0.573 2.323 0.217 RESID 137 (K): -0.701 ----- ----- -0.492 0.213 0.533 RESID 138 (P): ----- -0.263 0.796 1.042 -0.443 ----- RESID 139 (E): -0.847 -0.467 -0.110 2.055 -0.260 0.744 RESID 140 (D): -0.217 -0.344 -2.260 1.200 -1.013 -0.492 RESID 141 (F): -0.163 -0.487 -1.174 0.933 0.505 -0.292 RESID 142 (D): -3.275 0.449 1.840 0.964 0.259 0.117 RESID 143 (F): 6.931 -0.625 -0.338 2.766 -0.142 1.233 RESID 144 (T): -4.217 0.356 ----- 1.171 0.079 0.176 RESID 145 (V): ----- 0.199 0.995 0.181 0.481 0.710 RESID 146 (L): 5.912 0.343 0.326 -0.866 3.172 -0.086 RESID 147 (S): -1.265 0.267 -1.227 -0.450 -0.128 0.081 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 64 Average Difference: -0.557 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 70 Average Difference: -0.045 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 65 Average Difference: -0.103 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 69 Average Difference: -0.265 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 64 Average Difference: -0.384 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 65 Average Difference: -0.287 +/- 0.543 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 173.472 1.488 RESID 79 (S): CA 58.539 58.539 58.574 -0.035 RESID 79 (S): CB 64.005 64.005 63.335 0.670 RESID 80 (T): N 115.664 115.664 115.126 0.538 RESID 80 (T): HA 4.389 4.389 4.395 -0.006 RESID 80 (T): C 174.574 174.574 174.831 -0.257 RESID 80 (T): CA 62.123 62.123 62.277 -0.154 RESID 80 (T): CB 69.660 69.660 69.280 0.380 RESID 80 (T): H 8.340 8.340 7.722 0.618 RESID 81 (E): N 123.120 123.120 124.675 -1.555 RESID 81 (E): HA 4.315 4.315 3.875 0.440 RESID 81 (E): C 176.123 176.123 175.443 0.680 RESID 81 (E): CA 56.672 56.672 58.071 -1.399 RESID 81 (E): CB 30.260 30.260 28.309 1.950 RESID 81 (E): H 8.434 8.434 8.619 -0.185 RESID 82 (C): N 120.924 120.924 118.148 2.776 RESID 82 (C): HA 4.485 4.485 4.178 0.307 RESID 82 (C): C 174.341 174.341 173.616 0.725 RESID 82 (C): CA 58.456 58.456 59.555 -1.099 RESID 82 (C): CB 27.989 27.989 26.235 1.754 RESID 82 (C): H 8.392 8.392 8.259 0.133 RESID 83 (R): N 124.156 124.156 118.509 5.647 RESID 83 (R): HA 4.367 4.367 4.357 0.010 RESID 83 (R): C 176.140 176.140 175.147 0.993 RESID 83 (R): CA 56.268 56.268 55.956 0.312 RESID 83 (R): CB 30.862 30.862 32.029 -1.167 RESID 83 (R): H 8.478 8.478 7.694 0.784 RESID 84 (K): N 122.766 122.766 125.718 -2.952 RESID 84 (K): C 176.555 176.555 176.605 -0.050 RESID 84 (K): CA 55.975 55.975 56.856 -0.881 RESID 84 (K): CB 33.334 33.334 33.643 -0.309 RESID 84 (K): H 8.413 8.413 8.688 -0.275 RESID 85 (S): N 118.305 118.305 111.221 7.084 RESID 85 (S): HA 4.408 4.408 4.498 -0.090 RESID 85 (S): C 173.669 173.669 172.794 0.875 RESID 85 (S): CA 58.288 58.288 59.099 -0.811 RESID 85 (S): CB 63.932 63.932 65.013 -1.081 RESID 85 (S): H 8.440 8.440 8.019 0.421 RESID 86 (V): N 123.628 123.628 122.475 1.153 RESID 86 (V): HA 4.285 4.285 4.385 -0.100 RESID 86 (V): CA 60.169 60.169 59.907 0.262 RESID 86 (V): CB 33.380 33.380 32.420 0.960 RESID 86 (V): H 8.279 8.279 7.762 0.517 RESID 87 (P): HA 4.201 4.201 4.425 -0.224 RESID 87 (P): C 175.673 175.673 176.786 -1.113 RESID 87 (P): CA 63.622 63.622 62.642 0.980 RESID 87 (P): CB 32.040 32.040 32.253 -0.213 RESID 88 (C): N 120.983 120.983 121.905 -0.922 RESID 88 (C): HA 4.244 4.244 4.226 0.018 RESID 88 (C): C 176.345 176.345 176.382 -0.037 RESID 88 (C): CA 61.162 61.162 60.762 0.400 RESID 88 (C): CB 26.920 26.920 28.605 -1.685 RESID 88 (C): H 8.393 8.393 8.319 0.074 RESID 89 (G): N 115.997 115.997 110.882 5.115 RESID 89 (G): C 174.168 174.168 173.327 0.841 RESID 89 (G): CA 45.450 45.450 44.887 0.563 RESID 89 (G): H 9.011 9.011 8.615 0.396 RESID 90 (W): N 121.603 121.603 120.230 1.373 RESID 90 (W): HA 4.972 4.972 4.815 0.157 RESID 90 (W): C 175.327 175.327 175.468 -0.141 RESID 90 (W): CA 57.469 57.469 56.446 1.023 RESID 90 (W): CB 29.505 29.505 31.130 -1.625 RESID 90 (W): H 8.406 8.406 7.490 0.916 RESID 91 (E): N 119.691 119.691 120.915 -1.224 RESID 91 (E): HA 4.851 4.851 4.813 0.038 RESID 91 (E): C 174.309 174.309 175.695 -1.386 RESID 91 (E): CA 55.065 55.065 54.694 0.371 RESID 91 (E): CB 33.413 33.413 33.485 -0.072 RESID 91 (E): H 8.963 8.963 8.674 0.289 RESID 92 (R): N 126.749 126.749 123.073 3.676 RESID 92 (R): HA 4.435 4.435 4.897 -0.462 RESID 92 (R): C 174.635 174.635 175.187 -0.552 RESID 92 (R): CA 54.831 54.831 55.304 -0.473 RESID 92 (R): CB 33.153 33.153 32.764 0.389 RESID 92 (R): H 8.944 8.944 8.561 0.383 RESID 93 (V): N 130.450 130.450 123.960 6.490 RESID 93 (V): HA 4.129 4.129 4.317 -0.188 RESID 93 (V): C 173.391 173.391 173.961 -0.570 RESID 93 (V): CA 61.554 61.554 60.471 1.083 RESID 93 (V): CB 34.326 34.326 35.431 -1.105 RESID 93 (V): H 9.096 9.096 8.867 0.229 RESID 94 (V): N 125.534 125.534 120.859 4.675 RESID 94 (V): HA 4.655 4.655 5.028 -0.373 RESID 94 (V): C 175.830 175.830 174.674 1.156 RESID 94 (V): CA 61.295 61.295 59.913 1.383 RESID 94 (V): CB 33.064 33.064 33.872 -0.808 RESID 94 (V): H 8.341 8.341 8.200 0.141 RESID 95 (K): N 128.357 128.357 126.660 1.697 RESID 95 (K): HA 4.884 4.884 4.841 0.043 RESID 95 (K): C 175.169 175.169 175.568 -0.399 RESID 95 (K): CA 54.736 54.736 55.012 -0.276 RESID 95 (K): CB 36.190 36.190 35.082 1.108 RESID 95 (K): H 9.158 9.158 9.039 0.119 RESID 96 (Q): N 128.341 128.341 123.047 5.294 RESID 96 (Q): HA 4.470 4.470 4.644 -0.174 RESID 96 (Q): C 175.665 175.665 176.428 -0.763 RESID 96 (Q): CA 54.807 54.807 54.895 -0.088 RESID 96 (Q): CB 30.119 30.119 30.981 -0.862 RESID 96 (Q): H 8.943 8.943 8.614 0.329 RESID 97 (R): N 127.147 127.147 123.209 3.938 RESID 97 (R): HA 4.439 4.439 4.703 -0.264 RESID 97 (R): C 178.214 178.214 175.674 2.540 RESID 97 (R): CA 57.719 57.719 55.626 2.093 RESID 97 (R): CB 30.325 30.325 30.477 -0.152 RESID 97 (R): H 9.117 9.117 8.258 0.859 RESID 98 (L): N 125.934 125.934 122.370 3.564 RESID 98 (L): HA 4.342 4.342 4.298 0.044 RESID 98 (L): C 176.647 176.647 175.243 1.404 RESID 98 (L): CA 55.683 55.683 53.267 2.416 RESID 98 (L): CB 44.063 44.063 41.194 2.869 RESID 98 (L): H 9.054 9.054 8.862 0.192 RESID 99 (F): N 119.325 119.325 118.941 0.384 RESID 99 (F): HA 4.951 4.951 4.663 0.288 RESID 99 (F): C 173.854 173.854 175.383 -1.529 RESID 99 (F): CA 56.704 56.704 56.815 -0.111 RESID 99 (F): CB 42.755 42.755 40.779 1.976 RESID 99 (F): H 8.245 8.245 7.667 0.578 RESID 100 (G): N 104.714 104.714 109.723 -5.009 RESID 100 (G): C 176.173 176.173 175.161 1.012 RESID 100 (G): CA 44.124 44.124 44.312 -0.188 RESID 100 (G): H 8.111 8.111 8.013 0.098 RESID 101 (K): N 122.597 122.597 121.539 1.058 RESID 101 (K): HA 4.112 4.112 4.139 -0.027 RESID 101 (K): C 179.615 179.615 177.052 2.563 RESID 101 (K): CA 59.670 59.670 58.040 1.630 RESID 101 (K): CB 32.774 32.774 32.391 0.383 RESID 101 (K): H 9.134 9.134 8.719 0.415 RESID 102 (T): N 108.650 108.650 108.383 0.267 RESID 102 (T): HA 4.339 4.339 4.377 -0.038 RESID 102 (T): C 172.966 172.966 174.099 -1.133 RESID 102 (T): CA 61.304 61.304 61.184 0.120 RESID 102 (T): CB 68.948 68.948 69.010 -0.062 RESID 102 (T): H 8.982 8.982 7.579 1.403 RESID 103 (A): N 123.171 123.171 124.330 -1.159 RESID 103 (A): HA 3.367 3.367 3.912 -0.545 RESID 103 (A): C 178.082 178.082 177.955 0.127 RESID 103 (A): CA 54.115 54.115 53.519 0.596 RESID 103 (A): CB 17.941 17.941 18.916 -0.975 RESID 103 (A): H 6.932 6.932 7.523 -0.591 RESID 104 (G): N 111.443 111.443 110.527 0.916 RESID 104 (G): C 175.274 175.274 174.005 1.269 RESID 104 (G): CA 44.484 44.484 44.516 -0.032 RESID 104 (G): H 8.545 8.545 8.228 0.317 RESID 105 (R): N 119.647 119.647 121.379 -1.732 RESID 105 (R): HA 4.417 4.417 4.268 0.149 RESID 105 (R): C 174.184 174.184 174.947 -0.763 RESID 105 (R): CA 56.744 56.744 55.981 0.763 RESID 105 (R): CB 30.741 30.741 31.517 -0.776 RESID 105 (R): H 7.646 7.646 7.353 0.293 RESID 106 (F): N 117.619 117.619 121.201 -3.582 RESID 106 (F): HA 5.423 5.423 4.653 0.770 RESID 106 (F): C 175.443 175.443 175.376 0.067 RESID 106 (F): CA 57.188 57.188 57.779 -0.591 RESID 106 (F): CB 42.528 42.528 40.353 2.175 RESID 106 (F): H 8.745 8.745 8.488 0.257 RESID 107 (D): N 119.340 119.340 125.626 -6.286 RESID 107 (D): HA 5.178 5.178 5.239 -0.061 RESID 107 (D): C 173.615 173.615 174.617 -1.002 RESID 107 (D): CA 53.703 53.703 53.902 -0.199 RESID 107 (D): CB 45.290 45.290 43.806 1.484 RESID 107 (D): H 8.858 8.858 8.417 0.441 RESID 108 (V): N 121.639 121.639 116.724 4.915 RESID 108 (V): HA 4.913 4.913 5.295 -0.382 RESID 108 (V): C 174.762 174.762 174.015 0.747 RESID 108 (V): CA 60.832 60.832 60.123 0.709 RESID 108 (V): CB 33.939 33.939 35.670 -1.731 RESID 108 (V): H 8.550 8.550 8.548 0.002 RESID 109 (Y): N 121.685 121.685 118.624 3.061 RESID 109 (Y): HA 5.419 5.419 5.218 0.201 RESID 109 (Y): C 173.430 173.430 173.365 0.065 RESID 109 (Y): CA 55.460 55.460 56.275 -0.815 RESID 109 (Y): CB 42.041 42.041 40.363 1.678 RESID 109 (Y): H 8.894 8.894 8.550 0.344 RESID 110 (F): N 117.355 117.355 116.813 0.542 RESID 110 (F): HA 5.845 5.845 5.499 0.346 RESID 110 (F): C 175.425 175.425 174.369 1.056 RESID 110 (F): CA 56.697 56.697 55.217 1.480 RESID 110 (F): CB 44.118 44.118 41.550 2.568 RESID 110 (F): H 8.898 8.898 7.584 1.314 RESID 111 (I): N 121.807 121.807 123.013 -1.206 RESID 111 (I): HA 5.230 5.230 4.725 0.505 RESID 111 (I): C 176.355 176.355 176.391 -0.036 RESID 111 (I): CA 59.979 59.979 60.251 -0.272 RESID 111 (I): CB 39.901 39.901 39.617 0.284 RESID 111 (I): H 9.660 9.660 8.476 1.184 RESID 112 (S): N 126.063 126.063 123.821 2.242 RESID 112 (S): HA 3.051 3.051 4.107 -1.056 RESID 112 (S): CA 56.697 56.697 58.982 -2.285 RESID 112 (S): CB 63.153 63.153 63.394 -0.241 RESID 112 (S): H 9.416 9.416 8.359 1.057 RESID 113 (P): HA 4.259 4.259 4.182 0.077 RESID 113 (P): C 177.214 177.214 177.015 0.199 RESID 113 (P): CA 64.914 64.914 64.773 0.141 RESID 113 (P): CB 31.428 31.428 31.501 -0.073 RESID 114 (Q): N 112.298 112.298 116.337 -4.039 RESID 114 (Q): HA 4.383 4.383 4.285 0.098 RESID 114 (Q): C 175.990 175.990 177.134 -1.144 RESID 114 (Q): CA 55.814 55.814 55.573 0.241 RESID 114 (Q): CB 28.649 28.649 28.544 0.105 RESID 114 (Q): H 7.175 7.175 8.071 -0.896 RESID 115 (G): N 108.911 108.911 107.123 1.788 RESID 115 (G): C 174.162 174.162 173.420 0.742 RESID 115 (G): CA 45.319 45.319 45.241 0.078 RESID 115 (G): H 8.150 8.150 8.129 0.021 RESID 116 (L): N 121.038 121.038 122.194 -1.156 RESID 116 (L): HA 4.182 4.182 4.076 0.106 RESID 116 (L): C 175.187 175.187 175.617 -0.430 RESID 116 (L): CA 54.772 54.772 54.323 0.449 RESID 116 (L): CB 42.543 42.543 41.408 1.135 RESID 116 (L): H 7.166 7.166 7.605 -0.439 RESID 117 (K): N 121.584 121.584 123.207 -1.623 RESID 117 (K): HA 5.269 5.269 4.051 1.218 RESID 117 (K): C 175.984 175.984 175.074 0.910 RESID 117 (K): CA 55.433 55.433 56.433 -1.000 RESID 117 (K): CB 34.563 34.563 32.997 1.566 RESID 117 (K): H 8.238 8.238 8.100 0.138 RESID 118 (F): N 121.828 121.828 123.393 -1.565 RESID 118 (F): HA 4.912 4.912 4.615 0.297 RESID 118 (F): C 176.449 176.449 174.005 2.444 RESID 118 (F): CA 58.006 58.006 57.312 0.695 RESID 118 (F): CB 42.968 42.968 42.348 0.620 RESID 118 (F): H 9.639 9.639 7.827 1.812 RESID 119 (R): N 119.546 119.546 120.251 -0.705 RESID 119 (R): HA 5.111 5.111 4.372 0.739 RESID 119 (R): C 174.704 174.704 174.540 0.164 RESID 119 (R): CA 55.171 55.171 55.784 -0.613 RESID 119 (R): CB 31.820 31.820 31.583 0.237 RESID 119 (R): H 9.589 9.589 8.466 1.123 RESID 120 (S): N 110.737 110.737 115.329 -4.592 RESID 120 (S): HA 4.341 4.341 4.862 -0.521 RESID 120 (S): C 172.793 172.793 174.652 -1.859 RESID 120 (S): CA 56.032 56.032 56.934 -0.902 RESID 120 (S): CB 66.492 66.492 66.056 0.436 RESID 120 (S): H 7.625 7.625 7.726 -0.101 RESID 121 (K): N 125.451 125.451 125.661 -0.210 RESID 121 (K): HA 3.634 3.634 4.139 -0.505 RESID 121 (K): C 178.826 178.826 178.112 0.714 RESID 121 (K): CA 59.635 59.635 59.861 -0.227 RESID 121 (K): CB 31.154 31.154 32.542 -1.388 RESID 121 (K): H 8.816 8.816 9.006 -0.190 RESID 122 (S): N 115.374 115.374 115.352 0.022 RESID 122 (S): HA 4.136 4.136 4.295 -0.159 RESID 122 (S): C 177.427 177.427 176.628 0.799 RESID 122 (S): CA 61.492 61.492 61.241 0.251 RESID 122 (S): CB 62.342 62.342 62.367 -0.025 RESID 122 (S): H 8.834 8.834 8.493 0.341 RESID 123 (S): N 118.263 118.263 117.196 1.067 RESID 123 (S): HA 4.418 4.418 4.335 0.083 RESID 123 (S): C 178.017 178.017 176.662 1.355 RESID 123 (S): CA 61.540 61.540 61.161 0.379 RESID 123 (S): CB 62.967 62.967 62.883 0.084 RESID 123 (S): H 8.043 8.043 8.107 -0.064 RESID 124 (L): N 126.780 126.780 122.898 3.882 RESID 124 (L): HA 3.648 3.648 3.727 -0.079 RESID 124 (L): C 177.987 177.987 177.544 0.443 RESID 124 (L): CA 58.263 58.263 57.757 0.506 RESID 124 (L): CB 42.301 42.301 41.548 0.753 RESID 124 (L): H 7.686 7.686 7.792 -0.106 RESID 125 (A): N 121.665 121.665 119.749 1.916 RESID 125 (A): HA 3.690 3.690 3.958 -0.268 RESID 125 (A): C 180.032 180.032 179.549 0.483 RESID 125 (A): CA 55.687 55.687 55.155 0.532 RESID 125 (A): CB 17.880 17.880 18.267 -0.387 RESID 125 (A): H 8.912 8.912 8.347 0.565 RESID 126 (N): N 115.720 115.720 117.866 -2.146 RESID 126 (N): HA 4.493 4.493 4.610 -0.117 RESID 126 (N): C 177.174 177.174 176.906 0.268 RESID 126 (N): CA 56.371 56.371 55.657 0.714 RESID 126 (N): CB 38.523 38.523 38.756 -0.233 RESID 126 (N): H 7.963 7.963 7.864 0.099 RESID 127 (Y): N 121.605 121.605 122.202 -0.597 RESID 127 (Y): HA 4.289 4.289 4.173 0.116 RESID 127 (Y): C 177.895 177.895 177.690 0.205 RESID 127 (Y): CA 61.576 61.576 61.816 -0.240 RESID 127 (Y): CB 39.051 39.051 38.157 0.894 RESID 127 (Y): H 7.746 7.746 8.533 -0.787 RESID 128 (L): N 119.365 119.365 117.920 1.445 RESID 128 (L): HA 3.798 3.798 3.511 0.287 RESID 128 (L): C 179.418 179.418 178.980 0.438 RESID 128 (L): CA 57.736 57.736 57.917 -0.181 RESID 128 (L): CB 40.893 40.893 41.547 -0.654 RESID 128 (L): H 8.600 8.600 8.278 0.322 RESID 129 (H): N 115.982 115.982 117.630 -1.648 RESID 129 (H): HA 4.514 4.514 4.195 0.319 RESID 129 (H): C 178.014 178.014 177.415 0.599 RESID 129 (H): CA 58.078 58.078 59.334 -1.256 RESID 129 (H): CB 29.346 29.346 29.788 -0.442 RESID 129 (H): H 8.041 8.041 7.646 0.395 RESID 130 (K): N 119.804 119.804 118.496 1.308 RESID 130 (K): HA 4.082 4.082 4.007 0.075 RESID 130 (K): C 177.320 177.320 178.419 -1.099 RESID 130 (K): CA 58.361 58.361 58.820 -0.459 RESID 130 (K): CB 32.570 32.570 32.452 0.118 RESID 130 (K): H 8.136 8.136 8.073 0.063 RESID 131 (N): N 115.918 115.918 115.280 0.638 RESID 131 (N): HA 4.656 4.656 4.463 0.193 RESID 131 (N): C 175.335 175.335 176.374 -1.039 RESID 131 (N): CA 53.590 53.590 53.988 -0.398 RESID 131 (N): CB 39.280 39.280 39.129 0.151 RESID 131 (N): H 7.663 7.663 7.898 -0.235 RESID 132 (G): N 108.472 108.472 107.234 1.238 RESID 132 (G): C 174.647 174.647 174.340 0.307 RESID 132 (G): CA 46.329 46.329 45.054 1.275 RESID 132 (G): H 7.854 7.854 7.555 0.299 RESID 133 (E): N 120.028 120.028 122.375 -2.347 RESID 133 (E): HA 4.360 4.360 4.513 -0.153 RESID 133 (E): C 177.324 177.324 176.389 0.935 RESID 133 (E): CA 56.712 56.712 55.627 1.085 RESID 133 (E): CB 29.889 29.889 29.219 0.670 RESID 133 (E): H 8.142 8.142 7.646 0.496 RESID 134 (T): N 114.986 114.986 115.027 -0.041 RESID 134 (T): HA 4.362 4.362 4.469 -0.107 RESID 134 (T): C 174.926 174.926 175.133 -0.207 RESID 134 (T): CA 62.028 62.028 62.174 -0.146 RESID 134 (T): CB 69.927 69.927 69.465 0.462 RESID 134 (T): H 8.363 8.363 8.044 0.319 RESID 135 (S): N 118.353 118.353 117.140 1.213 RESID 135 (S): HA 4.530 4.530 4.322 0.208 RESID 135 (S): C 174.284 174.284 174.549 -0.265 RESID 135 (S): CA 59.506 59.506 60.246 -0.740 RESID 135 (S): CB 63.812 63.812 63.361 0.451 RESID 135 (S): H 8.580 8.580 8.250 0.330 RESID 136 (L): N 122.995 122.995 121.272 1.723 RESID 136 (L): HA 4.456 4.456 4.415 0.041 RESID 136 (L): C 175.105 175.105 176.149 -1.044 RESID 136 (L): CA 54.521 54.521 55.330 -0.809 RESID 136 (L): CB 44.476 44.476 42.113 2.363 RESID 136 (L): H 8.048 8.048 8.291 -0.243 RESID 137 (K): N 121.086 121.086 120.691 0.395 RESID 137 (K): CA 53.066 53.066 53.733 -0.667 RESID 137 (K): CB 33.201 33.201 32.039 1.162 RESID 137 (K): H 8.786 8.786 7.963 0.823 RESID 138 (P): HA 3.956 3.956 4.393 -0.437 RESID 138 (P): C 177.652 177.652 178.164 -0.512 RESID 138 (P): CA 66.037 66.037 65.454 0.583 RESID 138 (P): CB 31.469 31.469 31.760 -0.291 RESID 139 (E): N 113.380 113.380 116.105 -2.725 RESID 139 (E): HA 4.145 4.145 3.868 0.277 RESID 139 (E): C 176.688 176.688 177.102 -0.414 RESID 139 (E): CA 58.771 58.771 57.740 1.031 RESID 139 (E): CB 28.534 28.534 28.466 0.068 RESID 139 (E): H 8.889 8.889 8.586 0.303 RESID 140 (D): N 119.519 119.519 119.818 -0.299 RESID 140 (D): HA 4.304 4.304 4.316 -0.012 RESID 140 (D): C 174.537 174.537 175.119 -0.582 RESID 140 (D): CA 55.908 55.908 56.690 -0.782 RESID 140 (D): CB 40.873 40.873 41.250 -0.377 RESID 140 (D): H 8.027 8.027 7.946 0.081 RESID 141 (F): N 118.825 118.825 115.506 3.319 RESID 141 (F): HA 3.867 3.867 4.482 -0.615 RESID 141 (F): C 173.522 173.522 173.662 -0.140 RESID 141 (F): CA 57.268 57.268 56.265 1.003 RESID 141 (F): CB 39.479 39.479 39.065 0.414 RESID 141 (F): H 7.539 7.539 7.130 0.409 RESID 142 (D): N 122.733 122.733 124.450 -1.717 RESID 142 (D): HA 4.882 4.882 4.574 0.308 RESID 142 (D): C 176.424 176.424 175.578 0.846 RESID 142 (D): CA 53.623 53.623 52.805 0.818 RESID 142 (D): CB 41.683 41.683 43.055 -1.372 RESID 142 (D): H 8.546 8.546 8.398 0.148 RESID 143 (F): N 127.545 127.545 121.914 5.631 RESID 143 (F): HA 4.508 4.508 4.480 0.028 RESID 143 (F): C 174.878 174.878 175.561 -0.683 RESID 143 (F): CA 59.002 59.002 58.626 0.376 RESID 143 (F): CB 39.504 39.504 39.731 -0.227 RESID 143 (F): H 9.406 9.406 8.304 1.102 RESID 144 (T): N 114.719 114.719 112.999 1.720 RESID 144 (T): HA 4.581 4.581 4.239 0.342 RESID 144 (T): CA 62.519 62.519 62.403 0.116 RESID 144 (T): CB 70.241 70.241 68.912 1.329 RESID 144 (T): H 8.360 8.360 8.359 0.001 RESID 145 (V): HA 3.992 3.992 3.875 0.117 RESID 145 (V): C 176.097 176.097 176.415 -0.318 RESID 145 (V): CA 62.742 62.742 62.831 -0.089 RESID 145 (V): CB 32.515 32.515 31.087 1.428 RESID 145 (V): H 8.856 8.856 8.329 0.527 RESID 146 (L): N 124.454 124.454 126.273 -1.819 RESID 146 (L): HA 4.366 4.366 4.012 0.354 RESID 146 (L): C 176.924 176.924 176.173 0.751 RESID 146 (L): CA 54.963 54.963 56.230 -1.267 RESID 146 (L): CB 42.438 42.438 41.147 1.291 RESID 146 (L): H 8.082 8.082 8.245 -0.163 RESID 147 (S): N 117.581 117.581 114.429 3.152 RESID 147 (S): HA 4.589 4.589 4.079 0.510 RESID 147 (S): C 173.419 173.419 174.221 -0.802 RESID 147 (S): CA 58.281 58.281 58.850 -0.569 RESID 147 (S): CB 63.886 63.886 61.732 2.154 RESID 147 (S): H 8.216 8.216 8.401 -0.185 N HA C CA CB H RESID 80 (T): 0.538 -0.006 -0.257 -0.154 0.380 0.618 RESID 81 (E): -1.555 0.440 0.680 -1.399 1.950 -0.185 RESID 82 (C): 2.776 0.307 0.725 -1.099 1.754 0.133 RESID 83 (R): 5.647 0.010 0.993 0.312 -1.167 0.784 RESID 84 (K): -2.952 ----- -0.050 -0.881 -0.309 -0.275 RESID 85 (S): 7.084 -0.090 0.875 -0.811 -1.081 0.421 RESID 86 (V): 1.153 -0.100 ----- 0.262 0.960 0.517 RESID 87 (P): ----- -0.224 -1.113 0.980 -0.213 ----- RESID 88 (C): -0.922 0.018 -0.037 0.400 -1.685 0.074 RESID 89 (G): 5.115 ----- 0.841 0.563 ----- 0.396 RESID 90 (W): 1.373 0.157 -0.141 1.023 -1.625 0.916 RESID 91 (E): -1.224 0.038 -1.386 0.371 -0.072 0.289 RESID 92 (R): 3.676 -0.462 -0.552 -0.473 0.389 0.383 RESID 93 (V): 6.490 -0.188 -0.570 1.083 -1.105 0.229 RESID 94 (V): 4.675 -0.373 1.156 1.383 -0.808 0.141 RESID 95 (K): 1.697 0.043 -0.399 -0.276 1.108 0.119 RESID 96 (Q): 5.294 -0.174 -0.763 -0.088 -0.862 0.329 RESID 97 (R): 3.938 -0.264 2.540 2.093 -0.152 0.859 RESID 98 (L): 3.564 0.044 1.404 2.416 2.869 0.192 RESID 99 (F): 0.384 0.288 -1.529 -0.111 1.976 0.578 RESID 100 (G): -5.009 ----- 1.012 -0.188 ----- 0.098 RESID 101 (K): 1.058 -0.027 2.563 1.630 0.383 0.415 RESID 102 (T): 0.267 -0.038 -1.133 0.120 -0.062 1.403 RESID 103 (A): -1.159 -0.545 0.127 0.596 -0.975 -0.591 RESID 104 (G): 0.916 ----- 1.269 -0.032 ----- 0.317 RESID 105 (R): -1.732 0.149 -0.763 0.763 -0.776 0.293 RESID 106 (F): -3.582 0.770 0.067 -0.591 2.175 0.257 RESID 107 (D): -6.286 -0.061 -1.002 -0.199 1.484 0.441 RESID 108 (V): 4.915 -0.382 0.747 0.709 -1.731 0.002 RESID 109 (Y): 3.061 0.201 0.065 -0.815 1.678 0.344 RESID 110 (F): 0.542 0.346 1.056 1.480 2.568 1.314 RESID 111 (I): -1.206 0.505 -0.036 -0.272 0.284 1.184 RESID 112 (S): 2.242 -1.056 ----- -2.285 -0.241 1.057 RESID 113 (P): ----- 0.077 0.199 0.141 -0.073 ----- RESID 114 (Q): -4.039 0.098 -1.144 0.241 0.105 -0.896 RESID 115 (G): 1.788 ----- 0.742 0.078 ----- 0.021 RESID 116 (L): -1.156 0.106 -0.430 0.449 1.135 -0.439 RESID 117 (K): -1.623 1.218 0.910 -1.000 1.566 0.138 RESID 118 (F): -1.565 0.297 2.444 0.695 0.620 1.812 RESID 119 (R): -0.705 0.739 0.164 -0.613 0.237 1.123 RESID 120 (S): -4.592 -0.521 -1.859 -0.902 0.436 -0.101 RESID 121 (K): -0.210 -0.505 0.714 -0.227 -1.388 -0.190 RESID 122 (S): 0.022 -0.159 0.799 0.251 -0.025 0.341 RESID 123 (S): 1.067 0.083 1.355 0.379 0.084 -0.064 RESID 124 (L): 3.882 -0.079 0.443 0.506 0.753 -0.106 RESID 125 (A): 1.916 -0.268 0.483 0.532 -0.387 0.565 RESID 126 (N): -2.146 -0.117 0.268 0.714 -0.233 0.099 RESID 127 (Y): -0.597 0.116 0.205 -0.240 0.894 -0.787 RESID 128 (L): 1.445 0.287 0.438 -0.181 -0.654 0.322 RESID 129 (H): -1.648 0.319 0.599 -1.256 -0.442 0.395 RESID 130 (K): 1.308 0.075 -1.099 -0.459 0.118 0.063 RESID 131 (N): 0.638 0.193 -1.039 -0.398 0.151 -0.235 RESID 132 (G): 1.238 ----- 0.307 1.275 ----- 0.299 RESID 133 (E): -2.347 -0.153 0.935 1.085 0.670 0.496 RESID 134 (T): -0.041 -0.107 -0.207 -0.146 0.462 0.319 RESID 135 (S): 1.213 0.208 -0.265 -0.740 0.451 0.330 RESID 136 (L): 1.723 0.041 -1.044 -0.809 2.363 -0.243 RESID 137 (K): 0.395 ----- ----- -0.667 1.162 0.823 RESID 138 (P): ----- -0.437 -0.512 0.583 -0.291 ----- RESID 139 (E): -2.725 0.277 -0.414 1.031 0.068 0.303 RESID 140 (D): -0.299 -0.012 -0.582 -0.782 -0.377 0.081 RESID 141 (F): 3.319 -0.615 -0.140 1.003 0.414 0.409 RESID 142 (D): -1.717 0.308 0.846 0.818 -1.372 0.148 RESID 143 (F): 5.631 0.028 -0.683 0.376 -0.227 1.102 RESID 144 (T): 1.720 0.342 ----- 0.116 1.329 0.001 RESID 145 (V): ----- 0.117 -0.318 -0.089 1.428 0.527 RESID 146 (L): -1.819 0.354 0.751 -1.267 1.291 -0.163 RESID 147 (S): 3.152 0.510 -0.802 -0.569 2.154 -0.185 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 64 Average Difference: -0.688 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 70 Average Difference: -0.080 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 65 Average Difference: -0.153 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 69 Average Difference: -0.093 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 64 Average Difference: -0.315 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 65 Average Difference: -0.298 +/- 0.496 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 79 (S): C 174.960 174.960 174.080 0.880 RESID 79 (S): CA 58.539 58.539 57.497 1.042 RESID 79 (S): CB 64.005 64.005 64.045 -0.040 RESID 80 (T): N 115.664 115.664 113.370 2.294 RESID 80 (T): HA 4.389 4.389 4.176 0.213 RESID 80 (T): C 174.574 174.574 173.645 0.929 RESID 80 (T): CA 62.123 62.123 63.802 -1.679 RESID 80 (T): CB 69.660 69.660 68.392 1.268 RESID 80 (T): H 8.340 8.340 8.255 0.085 RESID 81 (E): N 123.120 123.120 121.521 1.599 RESID 81 (E): HA 4.315 4.315 4.513 -0.198 RESID 81 (E): C 176.123 176.123 176.383 -0.260 RESID 81 (E): CA 56.672 56.672 55.819 0.853 RESID 81 (E): CB 30.260 30.260 30.559 -0.299 RESID 81 (E): H 8.434 8.434 8.224 0.210 RESID 82 (C): N 120.924 120.924 121.166 -0.242 RESID 82 (C): HA 4.485 4.485 4.749 -0.264 RESID 82 (C): C 174.341 174.341 174.580 -0.239 RESID 82 (C): CA 58.456 58.456 57.541 0.915 RESID 82 (C): CB 27.989 27.989 29.214 -1.225 RESID 82 (C): H 8.392 8.392 8.869 -0.477 RESID 83 (R): N 124.156 124.156 120.662 3.494 RESID 83 (R): HA 4.367 4.367 3.905 0.462 RESID 83 (R): C 176.140 176.140 175.376 0.764 RESID 83 (R): CA 56.268 56.268 57.357 -1.089 RESID 83 (R): CB 30.862 30.862 30.385 0.477 RESID 83 (R): H 8.478 8.478 8.172 0.306 RESID 84 (K): N 122.766 122.766 121.826 0.940 RESID 84 (K): C 176.555 176.555 175.842 0.713 RESID 84 (K): CA 55.975 55.975 57.875 -1.900 RESID 84 (K): CB 33.334 33.334 31.640 1.694 RESID 84 (K): H 8.413 8.413 8.366 0.047 RESID 85 (S): N 118.305 118.305 118.844 -0.539 RESID 85 (S): HA 4.408 4.408 4.540 -0.132 RESID 85 (S): C 173.669 173.669 173.073 0.596 RESID 85 (S): CA 58.288 58.288 58.540 -0.252 RESID 85 (S): CB 63.932 63.932 63.901 0.031 RESID 85 (S): H 8.440 8.440 8.140 0.300 RESID 86 (V): N 123.628 123.628 125.991 -2.363 RESID 86 (V): HA 4.285 4.285 4.438 -0.153 RESID 86 (V): CA 60.169 60.169 59.985 0.184 RESID 86 (V): CB 33.380 33.380 31.012 2.368 RESID 86 (V): H 8.279 8.279 8.409 -0.130 RESID 87 (P): HA 4.201 4.201 4.498 -0.297 RESID 87 (P): C 175.673 175.673 176.946 -1.273 RESID 87 (P): CA 63.622 63.622 62.685 0.937 RESID 87 (P): CB 32.040 32.040 32.409 -0.369 RESID 88 (C): N 120.983 120.983 121.881 -0.898 RESID 88 (C): HA 4.244 4.244 4.350 -0.106 RESID 88 (C): C 176.345 176.345 176.722 -0.377 RESID 88 (C): CA 61.162 61.162 60.237 0.925 RESID 88 (C): CB 26.920 26.920 27.776 -0.856 RESID 88 (C): H 8.393 8.393 8.609 -0.216 RESID 89 (G): N 115.997 115.997 111.702 4.295 RESID 89 (G): C 174.168 174.168 172.823 1.345 RESID 89 (G): CA 45.450 45.450 45.270 0.180 RESID 89 (G): H 9.011 9.011 8.664 0.347 RESID 90 (W): N 121.603 121.603 119.534 2.069 RESID 90 (W): HA 4.972 4.972 5.076 -0.104 RESID 90 (W): C 175.327 175.327 175.754 -0.427 RESID 90 (W): CA 57.469 57.469 56.358 1.111 RESID 90 (W): CB 29.505 29.505 31.134 -1.629 RESID 90 (W): H 8.406 8.406 7.480 0.926 RESID 91 (E): N 119.691 119.691 121.747 -2.056 RESID 91 (E): HA 4.851 4.851 4.813 0.038 RESID 91 (E): C 174.309 174.309 175.189 -0.880 RESID 91 (E): CA 55.065 55.065 54.226 0.839 RESID 91 (E): CB 33.413 33.413 33.746 -0.333 RESID 91 (E): H 8.963 8.963 8.797 0.166 RESID 92 (R): N 126.749 126.749 124.293 2.456 RESID 92 (R): HA 4.435 4.435 4.351 0.084 RESID 92 (R): C 174.635 174.635 175.028 -0.393 RESID 92 (R): CA 54.831 54.831 55.150 -0.319 RESID 92 (R): CB 33.153 33.153 31.663 1.490 RESID 92 (R): H 8.944 8.944 8.586 0.358 RESID 93 (V): N 130.450 130.450 127.131 3.319 RESID 93 (V): HA 4.129 4.129 4.288 -0.159 RESID 93 (V): C 173.391 173.391 173.894 -0.503 RESID 93 (V): CA 61.554 61.554 60.836 0.718 RESID 93 (V): CB 34.326 34.326 35.524 -1.198 RESID 93 (V): H 9.096 9.096 8.243 0.853 RESID 94 (V): N 125.534 125.534 120.902 4.632 RESID 94 (V): HA 4.655 4.655 4.564 0.091 RESID 94 (V): C 175.830 175.830 174.366 1.464 RESID 94 (V): CA 61.295 61.295 59.778 1.517 RESID 94 (V): CB 33.064 33.064 33.218 -0.154 RESID 94 (V): H 8.341 8.341 8.197 0.144 RESID 95 (K): N 128.357 128.357 126.918 1.439 RESID 95 (K): HA 4.884 4.884 4.782 0.102 RESID 95 (K): C 175.169 175.169 175.152 0.017 RESID 95 (K): CA 54.736 54.736 55.034 -0.298 RESID 95 (K): CB 36.190 36.190 35.969 0.221 RESID 95 (K): H 9.158 9.158 9.065 0.094 RESID 96 (Q): N 128.341 128.341 123.632 4.709 RESID 96 (Q): HA 4.470 4.470 4.951 -0.481 RESID 96 (Q): C 175.665 175.665 175.754 -0.089 RESID 96 (Q): CA 54.807 54.807 54.695 0.112 RESID 96 (Q): CB 30.119 30.119 31.843 -1.724 RESID 96 (Q): H 8.943 8.943 8.631 0.312 RESID 97 (R): N 127.147 127.147 123.368 3.779 RESID 97 (R): HA 4.439 4.439 4.400 0.039 RESID 97 (R): C 178.214 178.214 175.498 2.716 RESID 97 (R): CA 57.719 57.719 56.045 1.674 RESID 97 (R): CB 30.325 30.325 30.677 -0.352 RESID 97 (R): H 9.117 9.117 8.106 1.011 RESID 98 (L): N 125.934 125.934 123.370 2.564 RESID 98 (L): HA 4.342 4.342 4.241 0.101 RESID 98 (L): C 176.647 176.647 175.068 1.579 RESID 98 (L): CA 55.683 55.683 53.636 2.047 RESID 98 (L): CB 44.063 44.063 41.765 2.298 RESID 98 (L): H 9.054 9.054 8.755 0.299 RESID 99 (F): N 119.325 119.325 118.747 0.578 RESID 99 (F): HA 4.951 4.951 4.622 0.329 RESID 99 (F): C 173.854 173.854 175.179 -1.325 RESID 99 (F): CA 56.704 56.704 56.993 -0.289 RESID 99 (F): CB 42.755 42.755 41.237 1.518 RESID 99 (F): H 8.245 8.245 7.551 0.694 RESID 100 (G): N 104.714 104.714 108.679 -3.965 RESID 100 (G): C 176.173 176.173 175.035 1.138 RESID 100 (G): CA 44.124 44.124 44.440 -0.316 RESID 100 (G): H 8.111 8.111 8.057 0.054 RESID 101 (K): N 122.597 122.597 119.586 3.011 RESID 101 (K): HA 4.112 4.112 4.081 0.031 RESID 101 (K): C 179.615 179.615 176.815 2.800 RESID 101 (K): CA 59.670 59.670 58.030 1.640 RESID 101 (K): CB 32.774 32.774 32.213 0.561 RESID 101 (K): H 9.134 9.134 8.701 0.433 RESID 102 (T): N 108.650 108.650 108.536 0.114 RESID 102 (T): HA 4.339 4.339 4.337 0.002 RESID 102 (T): C 172.966 172.966 174.176 -1.210 RESID 102 (T): CA 61.304 61.304 61.342 -0.038 RESID 102 (T): CB 68.948 68.948 68.868 0.080 RESID 102 (T): H 8.982 8.982 7.552 1.430 RESID 103 (A): N 123.171 123.171 123.412 -0.241 RESID 103 (A): HA 3.367 3.367 3.905 -0.538 RESID 103 (A): C 178.082 178.082 177.673 0.409 RESID 103 (A): CA 54.115 54.115 53.721 0.394 RESID 103 (A): CB 17.941 17.941 18.779 -0.838 RESID 103 (A): H 6.932 6.932 7.630 -0.698 RESID 104 (G): N 111.443 111.443 110.328 1.115 RESID 104 (G): C 175.274 175.274 174.194 1.080 RESID 104 (G): CA 44.484 44.484 44.606 -0.122 RESID 104 (G): H 8.545 8.545 8.178 0.367 RESID 105 (R): N 119.647 119.647 120.869 -1.222 RESID 105 (R): HA 4.417 4.417 4.346 0.071 RESID 105 (R): C 174.184 174.184 174.707 -0.523 RESID 105 (R): CA 56.744 56.744 55.148 1.596 RESID 105 (R): CB 30.741 30.741 31.204 -0.463 RESID 105 (R): H 7.646 7.646 7.596 0.050 RESID 106 (F): N 117.619 117.619 118.576 -0.957 RESID 106 (F): HA 5.423 5.423 4.871 0.552 RESID 106 (F): C 175.443 175.443 175.583 -0.140 RESID 106 (F): CA 57.188 57.188 57.172 0.016 RESID 106 (F): CB 42.528 42.528 41.533 0.995 RESID 106 (F): H 8.745 8.745 8.387 0.357 RESID 107 (D): N 119.340 119.340 125.799 -6.459 RESID 107 (D): HA 5.178 5.178 5.183 -0.005 RESID 107 (D): C 173.615 173.615 174.654 -1.039 RESID 107 (D): CA 53.703 53.703 53.941 -0.238 RESID 107 (D): CB 45.290 45.290 43.319 1.970 RESID 107 (D): H 8.858 8.858 9.133 -0.275 RESID 108 (V): N 121.639 121.639 119.590 2.049 RESID 108 (V): HA 4.913 4.913 5.026 -0.113 RESID 108 (V): C 174.762 174.762 174.329 0.433 RESID 108 (V): CA 60.832 60.832 60.191 0.641 RESID 108 (V): CB 33.939 33.939 35.331 -1.392 RESID 108 (V): H 8.550 8.550 8.486 0.064 RESID 109 (Y): N 121.685 121.685 117.959 3.726 RESID 109 (Y): HA 5.419 5.419 4.996 0.423 RESID 109 (Y): C 173.430 173.430 173.242 0.188 RESID 109 (Y): CA 55.460 55.460 56.082 -0.622 RESID 109 (Y): CB 42.041 42.041 39.907 2.134 RESID 109 (Y): H 8.894 8.894 8.014 0.880 RESID 110 (F): N 117.355 117.355 118.644 -1.289 RESID 110 (F): HA 5.845 5.845 5.478 0.367 RESID 110 (F): C 175.425 175.425 175.554 -0.129 RESID 110 (F): CA 56.697 56.697 56.441 0.256 RESID 110 (F): CB 44.118 44.118 41.982 2.136 RESID 110 (F): H 8.898 8.898 8.271 0.627 RESID 111 (I): N 121.807 121.807 122.956 -1.149 RESID 111 (I): HA 5.230 5.230 5.140 0.090 RESID 111 (I): C 176.355 176.355 175.774 0.581 RESID 111 (I): CA 59.979 59.979 59.871 0.108 RESID 111 (I): CB 39.901 39.901 41.297 -1.396 RESID 111 (I): H 9.660 9.660 8.611 1.049 RESID 112 (S): N 126.063 126.063 122.901 3.162 RESID 112 (S): HA 3.051 3.051 4.599 -1.548 RESID 112 (S): CA 56.697 56.697 56.949 -0.252 RESID 112 (S): CB 63.153 63.153 63.203 -0.050 RESID 112 (S): H 9.416 9.416 8.090 1.326 RESID 113 (P): HA 4.259 4.259 4.283 -0.024 RESID 113 (P): C 177.214 177.214 177.561 -0.347 RESID 113 (P): CA 64.914 64.914 64.762 0.152 RESID 113 (P): CB 31.428 31.428 31.627 -0.199 RESID 114 (Q): N 112.298 112.298 115.686 -3.388 RESID 114 (Q): HA 4.383 4.383 4.209 0.174 RESID 114 (Q): C 175.990 175.990 177.039 -1.049 RESID 114 (Q): CA 55.814 55.814 56.386 -0.572 RESID 114 (Q): CB 28.649 28.649 29.156 -0.507 RESID 114 (Q): H 7.175 7.175 8.113 -0.938 RESID 115 (G): N 108.911 108.911 106.395 2.516 RESID 115 (G): C 174.162 174.162 173.977 0.185 RESID 115 (G): CA 45.319 45.319 44.868 0.451 RESID 115 (G): H 8.150 8.150 7.868 0.282 RESID 116 (L): N 121.038 121.038 120.857 0.181 RESID 116 (L): HA 4.182 4.182 4.079 0.103 RESID 116 (L): C 175.187 175.187 175.676 -0.489 RESID 116 (L): CA 54.772 54.772 54.349 0.423 RESID 116 (L): CB 42.543 42.543 42.463 0.080 RESID 116 (L): H 7.166 7.166 7.569 -0.403 RESID 117 (K): N 121.584 121.584 121.116 0.468 RESID 117 (K): HA 5.269 5.269 4.269 1.000 RESID 117 (K): C 175.984 175.984 175.108 0.876 RESID 117 (K): CA 55.433 55.433 55.176 0.257 RESID 117 (K): CB 34.563 34.563 34.164 0.399 RESID 117 (K): H 8.238 8.238 7.807 0.431 RESID 118 (F): N 121.828 121.828 122.170 -0.342 RESID 118 (F): HA 4.912 4.912 4.773 0.139 RESID 118 (F): C 176.449 176.449 174.577 1.872 RESID 118 (F): CA 58.006 58.006 57.249 0.757 RESID 118 (F): CB 42.968 42.968 42.135 0.834 RESID 118 (F): H 9.639 9.639 8.109 1.530 RESID 119 (R): N 119.546 119.546 119.898 -0.352 RESID 119 (R): HA 5.111 5.111 4.869 0.242 RESID 119 (R): C 174.704 174.704 175.696 -0.992 RESID 119 (R): CA 55.171 55.171 55.735 -0.564 RESID 119 (R): CB 31.820 31.820 32.107 -0.287 RESID 119 (R): H 9.589 9.589 8.779 0.810 RESID 120 (S): N 110.737 110.737 116.639 -5.902 RESID 120 (S): HA 4.341 4.341 5.002 -0.661 RESID 120 (S): C 172.793 172.793 174.280 -1.487 RESID 120 (S): CA 56.032 56.032 57.631 -1.599 RESID 120 (S): CB 66.492 66.492 66.553 -0.061 RESID 120 (S): H 7.625 7.625 7.884 -0.259 RESID 121 (K): N 125.451 125.451 125.200 0.251 RESID 121 (K): HA 3.634 3.634 4.250 -0.616 RESID 121 (K): C 178.826 178.826 178.564 0.262 RESID 121 (K): CA 59.635 59.635 60.118 -0.483 RESID 121 (K): CB 31.154 31.154 32.521 -1.367 RESID 121 (K): H 8.816 8.816 9.075 -0.259 RESID 122 (S): N 115.374 115.374 114.938 0.436 RESID 122 (S): HA 4.136 4.136 4.308 -0.172 RESID 122 (S): C 177.427 177.427 176.268 1.159 RESID 122 (S): CA 61.492 61.492 61.494 -0.002 RESID 122 (S): CB 62.342 62.342 62.269 0.073 RESID 122 (S): H 8.834 8.834 8.446 0.388 RESID 123 (S): N 118.263 118.263 117.448 0.815 RESID 123 (S): HA 4.418 4.418 4.307 0.111 RESID 123 (S): C 178.017 178.017 176.669 1.348 RESID 123 (S): CA 61.540 61.540 61.362 0.178 RESID 123 (S): CB 62.967 62.967 62.783 0.184 RESID 123 (S): H 8.043 8.043 8.325 -0.282 RESID 124 (L): N 126.780 126.780 122.317 4.463 RESID 124 (L): HA 3.648 3.648 3.585 0.063 RESID 124 (L): C 177.987 177.987 177.883 0.104 RESID 124 (L): CA 58.263 58.263 57.381 0.882 RESID 124 (L): CB 42.301 42.301 41.507 0.794 RESID 124 (L): H 7.686 7.686 7.657 0.029 RESID 125 (A): N 121.665 121.665 121.188 0.477 RESID 125 (A): HA 3.690 3.690 3.891 -0.201 RESID 125 (A): C 180.032 180.032 179.411 0.621 RESID 125 (A): CA 55.687 55.687 55.418 0.269 RESID 125 (A): CB 17.880 17.880 18.085 -0.205 RESID 125 (A): H 8.912 8.912 8.324 0.588 RESID 126 (N): N 115.720 115.720 117.989 -2.269 RESID 126 (N): HA 4.493 4.493 4.593 -0.100 RESID 126 (N): C 177.174 177.174 177.017 0.157 RESID 126 (N): CA 56.371 56.371 55.935 0.436 RESID 126 (N): CB 38.523 38.523 38.506 0.017 RESID 126 (N): H 7.963 7.963 8.205 -0.242 RESID 127 (Y): N 121.605 121.605 122.852 -1.247 RESID 127 (Y): HA 4.289 4.289 4.205 0.084 RESID 127 (Y): C 177.895 177.895 177.900 -0.005 RESID 127 (Y): CA 61.576 61.576 61.384 0.192 RESID 127 (Y): CB 39.051 39.051 38.161 0.890 RESID 127 (Y): H 7.746 7.746 7.878 -0.132 RESID 128 (L): N 119.365 119.365 118.292 1.073 RESID 128 (L): HA 3.798 3.798 3.321 0.477 RESID 128 (L): C 179.418 179.418 178.473 0.945 RESID 128 (L): CA 57.736 57.736 57.777 -0.041 RESID 128 (L): CB 40.893 40.893 41.372 -0.479 RESID 128 (L): H 8.600 8.600 8.318 0.282 RESID 129 (H): N 115.982 115.982 117.553 -1.571 RESID 129 (H): HA 4.514 4.514 4.150 0.364 RESID 129 (H): C 178.014 178.014 177.378 0.636 RESID 129 (H): CA 58.078 58.078 59.360 -1.282 RESID 129 (H): CB 29.346 29.346 29.798 -0.452 RESID 129 (H): H 8.041 8.041 7.859 0.182 RESID 130 (K): N 119.804 119.804 118.846 0.958 RESID 130 (K): HA 4.082 4.082 3.936 0.146 RESID 130 (K): C 177.320 177.320 178.534 -1.214 RESID 130 (K): CA 58.361 58.361 58.800 -0.439 RESID 130 (K): CB 32.570 32.570 32.430 0.140 RESID 130 (K): H 8.136 8.136 8.249 -0.113 RESID 131 (N): N 115.918 115.918 114.440 1.478 RESID 131 (N): HA 4.656 4.656 4.595 0.061 RESID 131 (N): C 175.335 175.335 175.478 -0.143 RESID 131 (N): CA 53.590 53.590 53.971 -0.381 RESID 131 (N): CB 39.280 39.280 38.700 0.580 RESID 131 (N): H 7.663 7.663 7.849 -0.186 RESID 132 (G): N 108.472 108.472 106.196 2.276 RESID 132 (G): C 174.647 174.647 173.810 0.837 RESID 132 (G): CA 46.329 46.329 45.044 1.285 RESID 132 (G): H 7.854 7.854 7.489 0.365 RESID 133 (E): N 120.028 120.028 121.708 -1.680 RESID 133 (E): HA 4.360 4.360 4.418 -0.058 RESID 133 (E): C 177.324 177.324 175.544 1.780 RESID 133 (E): CA 56.712 56.712 55.619 1.093 RESID 133 (E): CB 29.889 29.889 30.101 -0.212 RESID 133 (E): H 8.142 8.142 7.593 0.549 RESID 134 (T): N 114.986 114.986 116.803 -1.817 RESID 134 (T): HA 4.362 4.362 4.504 -0.142 RESID 134 (T): C 174.926 174.926 175.415 -0.489 RESID 134 (T): CA 62.028 62.028 62.244 -0.216 RESID 134 (T): CB 69.927 69.927 69.656 0.271 RESID 134 (T): H 8.363 8.363 8.242 0.121 RESID 135 (S): N 118.353 118.353 116.559 1.794 RESID 135 (S): HA 4.530 4.530 4.379 0.151 RESID 135 (S): C 174.284 174.284 174.746 -0.462 RESID 135 (S): CA 59.506 59.506 59.697 -0.191 RESID 135 (S): CB 63.812 63.812 63.299 0.513 RESID 135 (S): H 8.580 8.580 8.206 0.374 RESID 136 (L): N 122.995 122.995 121.453 1.542 RESID 136 (L): HA 4.456 4.456 4.343 0.113 RESID 136 (L): C 175.105 175.105 175.455 -0.350 RESID 136 (L): CA 54.521 54.521 55.130 -0.609 RESID 136 (L): CB 44.476 44.476 42.256 2.220 RESID 136 (L): H 8.048 8.048 7.727 0.321 RESID 137 (K): N 121.086 121.086 120.941 0.145 RESID 137 (K): CA 53.066 53.066 53.328 -0.262 RESID 137 (K): CB 33.201 33.201 33.092 0.109 RESID 137 (K): H 8.786 8.786 8.003 0.783 RESID 138 (P): HA 3.956 3.956 4.564 -0.608 RESID 138 (P): C 177.652 177.652 177.855 -0.203 RESID 138 (P): CA 66.037 66.037 64.766 1.271 RESID 138 (P): CB 31.469 31.469 32.172 -0.703 RESID 139 (E): N 113.380 113.380 118.516 -5.136 RESID 139 (E): HA 4.145 4.145 3.821 0.324 RESID 139 (E): C 176.688 176.688 176.984 -0.296 RESID 139 (E): CA 58.771 58.771 57.673 1.098 RESID 139 (E): CB 28.534 28.534 28.614 -0.080 RESID 139 (E): H 8.889 8.889 8.635 0.254 RESID 140 (D): N 119.519 119.519 117.682 1.837 RESID 140 (D): HA 4.304 4.304 4.272 0.032 RESID 140 (D): C 174.537 174.537 176.002 -1.465 RESID 140 (D): CA 55.908 55.908 55.346 0.562 RESID 140 (D): CB 40.873 40.873 40.627 0.246 RESID 140 (D): H 8.027 8.027 7.530 0.497 RESID 141 (F): N 118.825 118.825 118.753 0.072 RESID 141 (F): HA 3.867 3.867 4.071 -0.204 RESID 141 (F): C 173.522 173.522 173.599 -0.077 RESID 141 (F): CA 57.268 57.268 56.056 1.212 RESID 141 (F): CB 39.479 39.479 39.493 -0.014 RESID 141 (F): H 7.539 7.539 7.164 0.375 RESID 142 (D): N 122.733 122.733 125.284 -2.551 RESID 142 (D): HA 4.882 4.882 4.545 0.337 RESID 142 (D): C 176.424 176.424 175.375 1.049 RESID 142 (D): CA 53.623 53.623 52.814 0.809 RESID 142 (D): CB 41.683 41.683 43.141 -1.458 RESID 142 (D): H 8.546 8.546 8.121 0.425 RESID 143 (F): N 127.545 127.545 122.454 5.091 RESID 143 (F): HA 4.508 4.508 4.575 -0.067 RESID 143 (F): C 174.878 174.878 176.792 -1.914 RESID 143 (F): CA 59.002 59.002 59.933 -0.931 RESID 143 (F): CB 39.504 39.504 39.087 0.417 RESID 143 (F): H 9.406 9.406 8.621 0.785 RESID 144 (T): N 114.719 114.719 110.984 3.735 RESID 144 (T): HA 4.581 4.581 4.057 0.524 RESID 144 (T): CA 62.519 62.519 63.159 -0.640 RESID 144 (T): CB 70.241 70.241 69.026 1.214 RESID 144 (T): H 8.360 8.360 8.199 0.161 RESID 145 (V): HA 3.992 3.992 4.472 -0.480 RESID 145 (V): C 176.097 176.097 175.306 0.791 RESID 145 (V): CA 62.742 62.742 60.783 1.959 RESID 145 (V): CB 32.515 32.515 31.577 0.938 RESID 145 (V): H 8.856 8.856 8.165 0.691 RESID 146 (L): N 124.454 124.454 124.411 0.043 RESID 146 (L): HA 4.366 4.366 4.144 0.222 RESID 146 (L): C 176.924 176.924 176.501 0.423 RESID 146 (L): CA 54.963 54.963 56.223 -1.260 RESID 146 (L): CB 42.438 42.438 41.779 0.659 RESID 146 (L): H 8.082 8.082 7.365 0.717 RESID 147 (S): N 117.581 117.581 119.289 -1.708 RESID 147 (S): HA 4.589 4.589 4.688 -0.099 RESID 147 (S): C 173.419 173.419 173.689 -0.270 RESID 147 (S): CA 58.281 58.281 57.428 0.853 RESID 147 (S): CB 63.886 63.886 64.182 -0.296 RESID 147 (S): H 8.216 8.216 8.389 -0.173 N HA C CA CB H RESID 80 (T): 2.294 0.213 0.929 -1.679 1.268 0.085 RESID 81 (E): 1.599 -0.198 -0.260 0.853 -0.299 0.210 RESID 82 (C): -0.242 -0.264 -0.239 0.915 -1.225 -0.477 RESID 83 (R): 3.494 0.462 0.764 -1.089 0.477 0.306 RESID 84 (K): 0.940 ----- 0.713 -1.900 1.694 0.047 RESID 85 (S): -0.539 -0.132 0.596 -0.252 0.031 0.300 RESID 86 (V): -2.363 -0.153 ----- 0.184 2.368 -0.130 RESID 87 (P): ----- -0.297 -1.273 0.937 -0.369 ----- RESID 88 (C): -0.898 -0.106 -0.377 0.925 -0.856 -0.216 RESID 89 (G): 4.295 ----- 1.345 0.180 ----- 0.347 RESID 90 (W): 2.069 -0.104 -0.427 1.111 -1.629 0.926 RESID 91 (E): -2.056 0.038 -0.880 0.839 -0.333 0.166 RESID 92 (R): 2.456 0.084 -0.393 -0.319 1.490 0.358 RESID 93 (V): 3.319 -0.159 -0.503 0.718 -1.198 0.853 RESID 94 (V): 4.632 0.091 1.464 1.517 -0.154 0.144 RESID 95 (K): 1.439 0.102 0.017 -0.298 0.221 0.094 RESID 96 (Q): 4.709 -0.481 -0.089 0.112 -1.724 0.312 RESID 97 (R): 3.779 0.039 2.716 1.674 -0.352 1.011 RESID 98 (L): 2.564 0.101 1.579 2.047 2.298 0.299 RESID 99 (F): 0.578 0.329 -1.325 -0.289 1.518 0.694 RESID 100 (G): -3.965 ----- 1.138 -0.316 ----- 0.054 RESID 101 (K): 3.011 0.031 2.800 1.640 0.561 0.433 RESID 102 (T): 0.114 0.002 -1.210 -0.038 0.080 1.430 RESID 103 (A): -0.241 -0.538 0.409 0.394 -0.838 -0.698 RESID 104 (G): 1.115 ----- 1.080 -0.122 ----- 0.367 RESID 105 (R): -1.222 0.071 -0.523 1.596 -0.463 0.050 RESID 106 (F): -0.957 0.552 -0.140 0.016 0.995 0.357 RESID 107 (D): -6.459 -0.005 -1.039 -0.238 1.970 -0.275 RESID 108 (V): 2.049 -0.113 0.433 0.641 -1.392 0.064 RESID 109 (Y): 3.726 0.423 0.188 -0.622 2.134 0.880 RESID 110 (F): -1.289 0.367 -0.129 0.256 2.136 0.627 RESID 111 (I): -1.149 0.090 0.581 0.108 -1.396 1.049 RESID 112 (S): 3.162 -1.548 ----- -0.252 -0.050 1.326 RESID 113 (P): ----- -0.024 -0.347 0.152 -0.199 ----- RESID 114 (Q): -3.388 0.174 -1.049 -0.572 -0.507 -0.938 RESID 115 (G): 2.516 ----- 0.185 0.451 ----- 0.282 RESID 116 (L): 0.181 0.103 -0.489 0.423 0.080 -0.403 RESID 117 (K): 0.468 1.000 0.876 0.257 0.399 0.431 RESID 118 (F): -0.342 0.139 1.872 0.757 0.834 1.530 RESID 119 (R): -0.352 0.242 -0.992 -0.564 -0.287 0.810 RESID 120 (S): -5.902 -0.661 -1.487 -1.599 -0.061 -0.259 RESID 121 (K): 0.251 -0.616 0.262 -0.483 -1.367 -0.259 RESID 122 (S): 0.436 -0.172 1.159 -0.002 0.073 0.388 RESID 123 (S): 0.815 0.111 1.348 0.178 0.184 -0.282 RESID 124 (L): 4.463 0.063 0.104 0.882 0.794 0.029 RESID 125 (A): 0.477 -0.201 0.621 0.269 -0.205 0.588 RESID 126 (N): -2.269 -0.100 0.157 0.436 0.017 -0.242 RESID 127 (Y): -1.247 0.084 -0.005 0.192 0.890 -0.132 RESID 128 (L): 1.073 0.477 0.945 -0.041 -0.479 0.282 RESID 129 (H): -1.571 0.364 0.636 -1.282 -0.452 0.182 RESID 130 (K): 0.958 0.146 -1.214 -0.439 0.140 -0.113 RESID 131 (N): 1.478 0.061 -0.143 -0.381 0.580 -0.186 RESID 132 (G): 2.276 ----- 0.837 1.285 ----- 0.365 RESID 133 (E): -1.680 -0.058 1.780 1.093 -0.212 0.549 RESID 134 (T): -1.817 -0.142 -0.489 -0.216 0.271 0.121 RESID 135 (S): 1.794 0.151 -0.462 -0.191 0.513 0.374 RESID 136 (L): 1.542 0.113 -0.350 -0.609 2.220 0.321 RESID 137 (K): 0.145 ----- ----- -0.262 0.109 0.783 RESID 138 (P): ----- -0.608 -0.203 1.271 -0.703 ----- RESID 139 (E): -5.136 0.324 -0.296 1.098 -0.080 0.254 RESID 140 (D): 1.837 0.032 -1.465 0.562 0.246 0.497 RESID 141 (F): 0.072 -0.204 -0.077 1.212 -0.014 0.375 RESID 142 (D): -2.551 0.337 1.049 0.809 -1.458 0.425 RESID 143 (F): 5.091 -0.067 -1.914 -0.931 0.417 0.785 RESID 144 (T): 3.735 0.524 ----- -0.640 1.214 0.161 RESID 145 (V): ----- -0.480 0.791 1.959 0.938 0.691 RESID 146 (L): 0.043 0.222 0.423 -1.260 0.659 0.717 RESID 147 (S): -1.708 -0.099 -0.270 0.853 -0.296 -0.173 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 64 Average Difference: -0.495 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 70 Average Difference: -0.052 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 65 Average Difference: -0.163 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 69 Average Difference: -0.217 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 64 Average Difference: -0.175 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 65 Average Difference: -0.291 +/- 0.477 ppm