For BMRB entry 19614: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.290 0.336 RESID 27 (K): CA 54.410 54.410 56.112 -1.702 RESID 27 (K): CB 32.346 32.346 32.214 0.132 RESID 28 (P): HA 4.402 4.402 4.478 -0.076 RESID 28 (P): C 176.815 176.815 176.039 0.776 RESID 28 (P): CA 62.876 62.876 62.637 0.239 RESID 28 (P): CB 32.162 32.162 31.847 0.315 RESID 29 (K): N 122.449 122.449 125.919 -3.470 RESID 29 (K): HA 4.297 4.297 4.387 -0.090 RESID 29 (K): C 176.961 176.961 176.178 0.783 RESID 29 (K): CA 56.463 56.463 56.480 -0.017 RESID 29 (K): CB 32.816 32.816 32.003 0.813 RESID 29 (K): H 8.586 8.586 8.559 0.027 RESID 30 (T): N 115.695 115.695 119.710 -4.015 RESID 30 (T): HA 4.293 4.293 4.408 -0.115 RESID 30 (T): C 174.354 174.354 173.302 1.052 RESID 30 (T): CA 61.555 61.555 62.558 -1.003 RESID 30 (T): CB 69.949 69.949 69.645 0.304 RESID 30 (T): H 8.219 8.219 8.572 -0.353 RESID 31 (A): N 125.923 125.923 124.868 1.055 RESID 31 (A): HA 4.312 4.312 4.772 -0.460 RESID 31 (A): C 178.014 178.014 176.360 1.654 RESID 31 (A): CA 52.781 52.781 51.824 0.957 RESID 31 (A): CB 19.125 19.125 19.433 -0.308 RESID 31 (A): H 8.505 8.505 8.101 0.404 RESID 32 (S): N 115.249 115.249 117.877 -2.628 RESID 32 (S): HA 4.338 4.338 4.442 -0.104 RESID 32 (S): C 174.783 174.783 174.688 0.095 RESID 32 (S): CA 58.633 58.633 58.375 0.258 RESID 32 (S): CB 63.475 63.475 64.136 -0.661 RESID 32 (S): H 8.365 8.365 8.452 -0.087 RESID 33 (E): N 122.748 122.748 123.016 -0.268 RESID 33 (E): HA 4.205 4.205 4.252 -0.047 RESID 33 (E): C 176.411 176.411 175.773 0.638 RESID 33 (E): CA 56.678 56.678 55.713 0.965 RESID 33 (E): CB 30.241 30.241 30.819 -0.578 RESID 33 (E): H 8.390 8.390 7.968 0.422 RESID 34 (H): N 120.453 120.453 120.848 -0.395 RESID 34 (H): HA 4.605 4.605 4.674 -0.069 RESID 34 (H): C 175.167 175.167 175.530 -0.363 RESID 34 (H): CA 56.035 56.035 55.438 0.597 RESID 34 (H): CB 29.938 29.938 30.133 -0.195 RESID 34 (H): H 8.431 8.431 8.456 -0.025 RESID 35 (R): N 122.797 122.797 126.132 -3.335 RESID 35 (R): HA 4.261 4.261 4.418 -0.157 RESID 35 (R): C 176.411 176.411 175.837 0.574 RESID 35 (R): CA 56.306 56.306 56.219 0.087 RESID 35 (R): CB 30.587 30.587 29.514 1.073 RESID 35 (R): H 8.419 8.419 8.845 -0.426 RESID 36 (K): N 122.974 122.974 125.060 -2.086 RESID 36 (K): HA 4.288 4.288 4.463 -0.175 RESID 36 (K): C 176.738 176.738 174.939 1.799 RESID 36 (K): CA 56.514 56.514 56.040 0.474 RESID 36 (K): CB 32.857 32.857 34.233 -1.376 RESID 36 (K): H 8.482 8.482 8.218 0.264 RESID 37 (S): N 117.137 117.137 120.811 -3.674 RESID 37 (S): HA 4.469 4.469 4.878 -0.409 RESID 37 (S): C 174.495 174.495 173.715 0.780 RESID 37 (S): CA 58.115 58.115 57.799 0.316 RESID 37 (S): CB 63.627 63.627 64.994 -1.367 RESID 37 (S): H 8.410 8.410 8.520 -0.110 RESID 38 (S): N 118.622 118.622 117.665 0.957 RESID 38 (S): HA 4.467 4.467 4.518 -0.051 RESID 38 (S): C 174.332 174.332 172.515 1.817 RESID 38 (S): CA 58.187 58.187 58.322 -0.135 RESID 38 (S): CB 63.703 63.703 64.472 -0.769 RESID 38 (S): H 8.456 8.456 8.140 0.316 RESID 39 (K): N 124.176 124.176 121.749 2.427 RESID 39 (K): HA 4.478 4.478 4.692 -0.214 RESID 39 (K): C 174.904 174.904 175.936 -1.032 RESID 39 (K): CA 56.707 56.707 53.630 3.077 RESID 39 (K): CB 31.595 31.595 32.867 -1.272 RESID 39 (K): H 8.489 8.489 8.447 0.042 RESID 40 (P): HA 4.401 4.401 4.347 0.054 RESID 40 (P): C 178.173 178.173 178.680 -0.507 RESID 40 (P): CA 64.315 64.315 65.670 -1.355 RESID 40 (P): CB 31.675 31.675 31.909 -0.234 RESID 41 (I): N 120.414 120.414 117.505 2.909 RESID 41 (I): HA 3.967 3.967 3.894 0.073 RESID 41 (I): C 177.393 177.393 177.525 -0.132 RESID 41 (I): CA 62.575 62.575 64.590 -2.015 RESID 41 (I): CB 37.900 37.900 37.818 0.082 RESID 41 (I): H 8.011 8.011 7.848 0.163 RESID 42 (M): N 122.411 122.411 118.098 4.313 RESID 42 (M): HA 4.330 4.330 4.211 0.119 RESID 42 (M): C 178.050 178.050 178.632 -0.582 RESID 42 (M): CA 56.959 56.959 57.797 -0.838 RESID 42 (M): CB 32.024 32.024 31.082 0.942 RESID 42 (M): H 8.335 8.335 8.021 0.314 RESID 43 (E): N 121.832 121.832 118.879 2.953 RESID 43 (E): HA 4.193 4.193 4.026 0.167 RESID 43 (E): C 177.835 177.835 178.984 -1.149 RESID 43 (E): CA 58.157 58.157 59.302 -1.145 RESID 43 (E): CB 29.543 29.543 28.921 0.622 RESID 43 (E): H 8.397 8.397 8.888 -0.491 RESID 44 (K): N 121.347 121.347 121.024 0.323 RESID 44 (K): HA 4.083 4.083 4.119 -0.036 RESID 44 (K): C 178.745 178.745 178.866 -0.121 RESID 44 (K): CA 58.846 58.846 58.404 0.442 RESID 44 (K): CB 32.493 32.493 32.329 0.164 RESID 44 (K): H 8.124 8.124 7.631 0.493 RESID 45 (R): N 120.603 120.603 119.170 1.433 RESID 45 (R): HA 4.247 4.247 4.012 0.235 RESID 45 (R): C 178.025 178.025 178.745 -0.720 RESID 45 (R): CA 58.201 58.201 59.571 -1.369 RESID 45 (R): CB 29.888 29.888 30.162 -0.274 RESID 45 (R): H 8.219 8.219 8.059 0.160 RESID 46 (R): N 121.714 121.714 119.833 1.881 RESID 46 (R): HA 3.908 3.908 3.989 -0.081 RESID 46 (R): C 177.855 177.855 178.095 -0.240 RESID 46 (R): CA 59.726 59.726 59.464 0.262 RESID 46 (R): CB 30.215 30.215 30.142 0.073 RESID 46 (R): H 8.245 8.245 8.540 -0.295 RESID 47 (R): N 118.469 118.469 119.175 -0.706 RESID 47 (R): HA 3.961 3.961 3.983 -0.022 RESID 47 (R): C 177.899 177.899 178.170 -0.271 RESID 47 (R): CA 58.541 58.541 59.430 -0.889 RESID 47 (R): CB 29.704 29.704 30.072 -0.367 RESID 47 (R): H 8.233 8.233 7.992 0.241 RESID 48 (A): N 121.720 121.720 121.084 0.636 RESID 48 (A): HA 4.205 4.205 4.026 0.179 RESID 48 (A): C 180.284 180.284 179.872 0.412 RESID 48 (A): CA 54.815 54.815 55.145 -0.330 RESID 48 (A): CB 18.025 18.025 18.109 -0.084 RESID 48 (A): H 7.962 7.962 7.967 -0.005 RESID 49 (R): N 119.603 119.603 118.696 0.907 RESID 49 (R): C 179.589 179.589 179.243 0.346 RESID 49 (R): CA 59.291 59.291 59.048 0.243 RESID 49 (R): CB 30.993 30.993 30.131 0.862 RESID 49 (R): H 8.103 8.103 7.597 0.506 RESID 50 (I): N 121.545 121.545 121.663 -0.118 RESID 50 (I): HA 3.662 3.662 3.540 0.122 RESID 50 (I): C 177.372 177.372 177.728 -0.356 RESID 50 (I): CA 65.302 65.302 65.702 -0.400 RESID 50 (I): CB 38.216 38.216 37.485 0.731 RESID 50 (I): H 8.145 8.145 8.620 -0.475 RESID 51 (N): N 117.894 117.894 118.030 -0.136 RESID 51 (N): HA 4.407 4.407 4.421 -0.014 RESID 51 (N): C 178.725 178.725 178.073 0.652 RESID 51 (N): CA 56.205 56.205 56.191 0.014 RESID 51 (N): CB 37.594 37.594 37.754 -0.160 RESID 51 (N): H 8.431 8.431 8.025 0.406 RESID 52 (E): N 121.612 121.612 121.115 0.497 RESID 52 (E): HA 4.205 4.205 3.970 0.235 RESID 52 (E): C 179.243 179.243 179.126 0.117 RESID 52 (E): CA 59.291 59.291 59.703 -0.412 RESID 52 (E): CB 29.101 29.101 29.482 -0.381 RESID 52 (E): H 8.299 8.299 8.599 -0.300 RESID 53 (S): N 116.604 116.604 116.173 0.431 RESID 53 (S): C 176.283 176.283 176.602 -0.319 RESID 53 (S): CA 63.032 63.032 62.182 0.850 RESID 53 (S): H 8.254 8.254 8.104 0.150 RESID 54 (L): N 121.925 121.925 122.428 -0.503 RESID 54 (L): HA 3.962 3.962 4.028 -0.066 RESID 54 (L): C 178.897 178.897 178.013 0.884 RESID 54 (L): CA 58.116 58.116 57.822 0.294 RESID 54 (L): CB 41.576 41.576 41.884 -0.308 RESID 54 (L): H 8.693 8.693 8.309 0.384 RESID 55 (S): N 114.515 114.515 115.017 -0.502 RESID 55 (S): HA 4.181 4.181 4.077 0.104 RESID 55 (S): C 177.381 177.381 176.824 0.557 RESID 55 (S): CA 61.568 61.568 62.272 -0.704 RESID 55 (S): CB 62.527 62.527 63.077 -0.549 RESID 55 (S): H 7.823 7.823 8.393 -0.570 RESID 56 (Q): N 120.605 120.605 120.619 -0.014 RESID 56 (Q): HA 4.087 4.087 4.200 -0.113 RESID 56 (Q): C 178.904 178.904 178.248 0.656 RESID 56 (Q): CA 58.679 58.679 58.148 0.531 RESID 56 (Q): CB 28.669 28.669 28.329 0.340 RESID 56 (Q): H 7.886 7.886 7.877 0.009 RESID 57 (L): N 120.488 120.488 122.898 -2.410 RESID 57 (L): HA 3.953 3.953 3.924 0.029 RESID 57 (L): C 177.406 177.406 178.254 -0.848 RESID 57 (L): CA 57.957 57.957 58.416 -0.459 RESID 57 (L): CB 41.486 41.486 42.064 -0.578 RESID 57 (L): H 8.845 8.845 8.216 0.629 RESID 58 (K): N 118.053 118.053 116.646 1.407 RESID 58 (K): C 176.891 176.891 178.933 -2.042 RESID 58 (K): CA 60.535 60.535 59.347 1.188 RESID 58 (K): CB 31.903 31.903 31.877 0.026 RESID 58 (K): H 8.145 8.145 8.185 -0.040 RESID 59 (T): N 112.948 112.948 118.431 -5.483 RESID 59 (T): HA 3.812 3.812 4.038 -0.226 RESID 59 (T): C 176.273 176.273 176.485 -0.212 RESID 59 (T): CA 66.367 66.367 67.190 -0.823 RESID 59 (T): CB 68.902 68.902 68.651 0.251 RESID 59 (T): H 7.393 7.393 7.606 -0.213 RESID 60 (L): N 120.435 120.435 120.554 -0.119 RESID 60 (L): HA 4.066 4.066 4.100 -0.034 RESID 60 (L): C 179.994 179.994 179.064 0.930 RESID 60 (L): CA 58.096 58.096 57.602 0.494 RESID 60 (L): CB 43.107 43.107 40.795 2.312 RESID 60 (L): H 8.005 8.005 8.015 -0.010 RESID 61 (I): N 120.041 120.041 120.251 -0.210 RESID 61 (I): HA 3.934 3.934 3.645 0.289 RESID 61 (I): C 176.957 176.957 178.226 -1.269 RESID 61 (I): CA 60.979 60.979 63.066 -2.087 RESID 61 (I): CB 37.229 37.229 36.892 0.336 RESID 61 (I): H 8.847 8.847 7.710 1.137 RESID 62 (L): N 121.236 121.236 121.256 -0.020 RESID 62 (L): HA 3.909 3.909 3.790 0.119 RESID 62 (L): C 179.562 179.562 178.926 0.636 RESID 62 (L): CA 58.035 58.035 58.325 -0.290 RESID 62 (L): CB 40.219 40.219 40.719 -0.500 RESID 62 (L): H 7.944 7.944 8.125 -0.181 RESID 63 (D): N 117.983 117.983 117.952 0.031 RESID 63 (D): HA 4.458 4.458 4.363 0.095 RESID 63 (D): C 178.858 178.858 176.972 1.886 RESID 63 (D): CA 56.964 56.964 57.084 -0.119 RESID 63 (D): CB 40.822 40.822 40.633 0.189 RESID 63 (D): H 7.844 7.844 7.832 0.012 RESID 64 (A): N 122.425 122.425 120.701 1.724 RESID 64 (A): HA 4.086 4.086 4.132 -0.046 RESID 64 (A): C 179.354 179.354 178.450 0.904 RESID 64 (A): CA 54.396 54.396 54.134 0.262 RESID 64 (A): CB 17.785 17.785 18.912 -1.127 RESID 64 (A): H 7.869 7.869 7.183 0.686 RESID 65 (L): N 116.489 116.489 115.276 1.213 RESID 65 (L): HA 4.222 4.222 4.331 -0.109 RESID 65 (L): C 176.661 176.661 176.649 0.012 RESID 65 (L): CA 54.642 54.642 55.220 -0.578 RESID 65 (L): CB 41.957 41.957 42.736 -0.779 RESID 65 (L): H 7.669 7.669 7.350 0.319 RESID 66 (K): N 118.229 118.229 115.804 2.425 RESID 66 (K): HA 4.058 4.058 3.949 0.109 RESID 66 (K): C 176.651 176.651 176.258 0.393 RESID 66 (K): CA 57.100 57.100 57.145 -0.045 RESID 66 (K): CB 30.249 30.249 28.921 1.328 RESID 66 (K): H 7.806 7.806 8.169 -0.363 RESID 67 (K): N 119.380 119.380 119.105 0.275 RESID 67 (K): HA 4.278 4.278 4.072 0.206 RESID 67 (K): C 176.163 176.163 176.765 -0.602 RESID 67 (K): CA 55.658 55.658 58.408 -2.751 RESID 67 (K): CB 33.462 33.462 32.756 0.706 RESID 67 (K): H 8.249 8.249 7.967 0.282 RESID 68 (D): N 120.812 120.812 115.441 5.371 RESID 68 (D): HA 4.601 4.601 4.657 -0.056 RESID 68 (D): C 177.001 177.001 175.320 1.681 RESID 68 (D): CA 54.192 54.192 54.272 -0.080 RESID 68 (D): CB 41.383 41.383 42.178 -0.795 RESID 68 (D): H 8.350 8.350 7.921 0.429 RESID 69 (S): N 119.061 119.061 120.130 -1.069 RESID 69 (S): HA 4.199 4.199 4.484 -0.285 RESID 69 (S): C 175.643 175.643 175.222 0.421 RESID 69 (S): CA 59.636 59.636 60.382 -0.746 RESID 69 (S): CB 63.237 63.237 63.515 -0.278 RESID 69 (S): H 8.608 8.608 8.557 0.051 RESID 70 (S): N 118.325 118.325 117.396 0.929 RESID 70 (S): HA 4.335 4.335 4.432 -0.097 RESID 70 (S): C 175.275 175.275 175.702 -0.427 RESID 70 (S): CA 59.700 59.700 60.809 -1.109 RESID 70 (S): CB 63.243 63.243 63.178 0.065 RESID 70 (S): H 8.514 8.514 8.241 0.273 RESID 71 (R): N 121.317 121.317 120.293 1.024 RESID 71 (R): HA 4.231 4.231 4.181 0.050 RESID 71 (R): C 176.223 176.223 178.583 -2.360 RESID 71 (R): CA 56.368 56.368 57.784 -1.416 RESID 71 (R): CB 30.148 30.148 28.920 1.228 RESID 71 (R): H 7.965 7.965 9.172 -1.207 RESID 72 (H): N 118.894 118.894 119.804 -0.910 RESID 72 (H): HA 4.663 4.663 4.390 0.273 RESID 72 (H): C 175.122 175.122 175.818 -0.696 RESID 72 (H): CA 55.935 55.935 58.101 -2.166 RESID 72 (H): CB 29.974 29.974 29.911 0.063 RESID 72 (H): H 8.036 8.036 7.855 0.181 RESID 73 (S): N 116.302 116.302 114.182 2.120 RESID 73 (S): HA 4.313 4.313 4.265 0.048 RESID 73 (S): C 174.559 174.559 175.023 -0.464 RESID 73 (S): CA 59.297 59.297 59.780 -0.483 RESID 73 (S): CB 63.522 63.522 63.556 -0.034 RESID 73 (S): H 8.029 8.029 7.772 0.257 RESID 74 (K): N 122.545 122.545 121.633 0.912 RESID 74 (K): HA 4.336 4.336 4.504 -0.168 RESID 74 (K): C 175.929 175.929 174.479 1.450 RESID 74 (K): CA 55.918 55.918 55.564 0.354 RESID 74 (K): CB 32.143 32.143 32.701 -0.558 RESID 74 (K): H 8.394 8.394 7.368 1.026 RESID 75 (L): N 123.393 123.393 124.100 -0.707 RESID 75 (L): HA 4.402 4.402 4.487 -0.085 RESID 75 (L): C 176.575 176.575 176.413 0.162 RESID 75 (L): CA 54.697 54.697 53.848 0.849 RESID 75 (L): CB 43.481 43.481 44.426 -0.945 RESID 75 (L): H 7.943 7.943 8.333 -0.390 RESID 76 (E): N 123.357 123.357 123.398 -0.041 RESID 76 (E): HA 4.551 4.551 4.301 0.250 RESID 76 (E): C 177.445 177.445 177.309 0.136 RESID 76 (E): CA 54.962 54.962 56.174 -1.212 RESID 76 (E): CB 31.245 31.245 30.483 0.762 RESID 76 (E): H 9.136 9.136 8.632 0.504 RESID 77 (K): N 122.655 122.655 125.692 -3.037 RESID 77 (K): HA 3.830 3.830 3.868 -0.038 RESID 77 (K): C 177.908 177.908 178.307 -0.399 RESID 77 (K): CA 61.105 61.105 60.051 1.054 RESID 77 (K): CB 32.423 32.423 32.405 0.018 RESID 77 (K): H 8.858 8.858 8.877 -0.019 RESID 78 (A): N 118.008 118.008 118.918 -0.910 RESID 78 (A): HA 3.892 3.892 4.182 -0.290 RESID 78 (A): C 179.758 179.758 179.570 0.188 RESID 78 (A): CA 55.456 55.456 54.725 0.731 RESID 78 (A): CB 17.839 17.839 18.041 -0.202 RESID 78 (A): H 9.131 9.131 8.346 0.785 RESID 79 (D): N 114.744 114.744 119.192 -4.448 RESID 79 (D): HA 4.346 4.346 4.523 -0.177 RESID 79 (D): C 178.104 178.104 178.402 -0.298 RESID 79 (D): CA 57.088 57.088 56.936 0.152 RESID 79 (D): CB 41.728 41.728 41.114 0.614 RESID 79 (D): H 7.052 7.052 7.896 -0.844 RESID 80 (I): N 119.398 119.398 120.739 -1.341 RESID 80 (I): HA 3.592 3.592 3.645 -0.053 RESID 80 (I): C 179.567 179.567 177.917 1.650 RESID 80 (I): CA 64.201 64.201 65.665 -1.464 RESID 80 (I): CB 37.514 37.514 38.075 -0.561 RESID 80 (I): H 7.983 7.983 7.825 0.158 RESID 81 (L): N 120.930 120.930 119.980 0.950 RESID 81 (L): HA 3.931 3.931 3.888 0.043 RESID 81 (L): C 178.312 178.312 178.972 -0.660 RESID 81 (L): CA 58.588 58.588 58.322 0.266 RESID 81 (L): CB 41.727 41.727 41.229 0.498 RESID 81 (L): H 8.171 8.171 8.036 0.135 RESID 82 (E): N 119.314 119.314 119.648 -0.334 RESID 82 (E): HA 3.917 3.917 3.941 -0.024 RESID 82 (E): C 180.151 180.151 178.901 1.250 RESID 82 (E): CA 59.864 59.864 59.434 0.430 RESID 82 (E): CB 29.364 29.364 29.550 -0.186 RESID 82 (E): H 7.984 7.984 8.018 -0.034 RESID 83 (M): N 118.669 118.669 118.766 -0.097 RESID 83 (M): HA 4.033 4.033 4.244 -0.211 RESID 83 (M): C 178.488 178.488 178.317 0.171 RESID 83 (M): CA 59.083 59.083 57.772 1.311 RESID 83 (M): CB 33.883 33.883 32.189 1.694 RESID 83 (M): H 8.639 8.639 7.937 0.702 RESID 84 (T): N 118.733 118.733 116.888 1.845 RESID 84 (T): HA 3.853 3.853 4.156 -0.303 RESID 84 (T): C 175.659 175.659 176.827 -1.168 RESID 84 (T): CA 68.029 68.029 66.748 1.281 RESID 84 (T): CB 67.595 67.595 68.584 -0.989 RESID 84 (T): H 7.946 7.946 7.728 0.218 RESID 85 (V): N 122.083 122.083 121.948 0.135 RESID 85 (V): HA 3.311 3.311 3.578 -0.267 RESID 85 (V): C 177.078 177.078 177.729 -0.651 RESID 85 (V): CA 67.381 67.381 66.774 0.607 RESID 85 (V): CB 32.168 32.168 31.391 0.777 RESID 85 (V): H 8.089 8.089 8.034 0.055 RESID 86 (K): N 117.409 117.409 118.461 -1.052 RESID 86 (K): HA 3.835 3.835 3.984 -0.149 RESID 86 (K): C 178.617 178.617 178.784 -0.167 RESID 86 (K): CA 60.014 60.014 59.705 0.309 RESID 86 (K): CB 32.336 32.336 32.227 0.109 RESID 86 (K): H 7.785 7.785 8.462 -0.677 RESID 87 (H): N 118.731 118.731 119.610 -0.879 RESID 87 (H): HA 4.513 4.513 4.417 0.096 RESID 87 (H): C 177.356 177.356 177.112 0.244 RESID 87 (H): CA 59.368 59.368 58.670 0.698 RESID 87 (H): CB 32.047 32.047 29.786 2.261 RESID 87 (H): H 8.055 8.055 7.865 0.190 RESID 88 (L): N 117.189 117.189 120.469 -3.280 RESID 88 (L): C 180.158 180.158 178.470 1.688 RESID 88 (L): CA 57.927 57.927 57.875 0.052 RESID 88 (L): CB 41.748 41.748 41.704 0.044 RESID 88 (L): H 8.450 8.450 7.970 0.480 RESID 89 (R): N 119.542 119.542 118.863 0.679 RESID 89 (R): HA 3.901 3.901 3.939 -0.038 RESID 89 (R): C 178.875 178.875 178.909 -0.034 RESID 89 (R): CA 59.667 59.667 58.295 1.372 RESID 89 (R): CB 29.542 29.542 28.925 0.617 RESID 89 (R): H 8.616 8.616 7.860 0.756 RESID 90 (N): N 118.676 118.676 119.043 -0.367 RESID 90 (N): HA 4.478 4.478 4.477 0.001 RESID 90 (N): C 177.824 177.824 177.766 0.058 RESID 90 (N): CA 55.393 55.393 55.910 -0.517 RESID 90 (N): CB 37.874 37.874 38.009 -0.135 RESID 90 (N): H 7.935 7.935 7.776 0.159 RESID 91 (L): N 119.885 119.885 120.567 -0.682 RESID 91 (L): HA 4.045 4.045 3.937 0.108 RESID 91 (L): C 178.707 178.707 179.173 -0.466 RESID 91 (L): CA 56.705 56.705 57.748 -1.043 RESID 91 (L): CB 41.918 41.918 41.456 0.462 RESID 91 (L): H 7.890 7.890 8.239 -0.349 RESID 92 (Q): N 118.288 118.288 116.457 1.831 RESID 92 (Q): HA 4.149 4.149 4.135 0.014 RESID 92 (Q): C 176.562 176.562 177.767 -1.205 RESID 92 (Q): CA 57.055 57.055 58.154 -1.099 RESID 92 (Q): CB 28.937 28.937 28.982 -0.045 RESID 92 (Q): H 7.683 7.683 8.074 -0.391 RESID 93 (R): N 119.664 119.664 115.343 4.321 RESID 93 (R): HA 4.238 4.238 4.562 -0.324 RESID 93 (R): C 175.928 175.928 177.048 -1.120 RESID 93 (R): CA 56.467 56.467 55.820 0.647 RESID 93 (R): CB 30.459 30.459 30.150 0.309 RESID 93 (R): H 7.786 7.786 7.833 -0.047 RESID 94 (A): N 124.562 124.562 122.792 1.770 RESID 94 (A): HA 4.308 4.308 4.381 -0.073 RESID 94 (A): C 176.753 176.753 176.220 0.533 RESID 94 (A): CA 52.465 52.465 52.832 -0.367 RESID 94 (A): CB 19.023 19.023 19.616 -0.593 RESID 94 (A): H 8.017 8.017 8.463 -0.446 N HA C CA CB H RESID 28 (P): ----- -0.076 0.776 0.239 0.315 ----- RESID 29 (K): -3.470 -0.090 0.783 -0.017 0.813 0.027 RESID 30 (T): -4.015 -0.115 1.052 -1.003 0.304 -0.353 RESID 31 (A): 1.055 -0.460 1.654 0.957 -0.308 0.404 RESID 32 (S): -2.628 -0.104 0.095 0.258 -0.661 -0.087 RESID 33 (E): -0.268 -0.047 0.638 0.965 -0.578 0.422 RESID 34 (H): -0.395 -0.069 -0.363 0.597 -0.195 -0.025 RESID 35 (R): -3.335 -0.157 0.574 0.087 1.073 -0.426 RESID 36 (K): -2.086 -0.175 1.799 0.474 -1.376 0.264 RESID 37 (S): -3.674 -0.409 0.780 0.316 -1.367 -0.110 RESID 38 (S): 0.957 -0.051 1.817 -0.135 -0.769 0.316 RESID 39 (K): 2.427 -0.214 -1.032 3.077 -1.272 0.042 RESID 40 (P): ----- 0.054 -0.507 -1.355 -0.234 ----- RESID 41 (I): 2.909 0.073 -0.132 -2.015 0.082 0.163 RESID 42 (M): 4.313 0.119 -0.582 -0.838 0.942 0.314 RESID 43 (E): 2.953 0.167 -1.149 -1.145 0.622 -0.491 RESID 44 (K): 0.323 -0.036 -0.121 0.442 0.164 0.493 RESID 45 (R): 1.433 0.235 -0.720 -1.369 -0.274 0.160 RESID 46 (R): 1.881 -0.081 -0.240 0.262 0.073 -0.295 RESID 47 (R): -0.706 -0.022 -0.271 -0.889 -0.367 0.241 RESID 48 (A): 0.636 0.179 0.412 -0.330 -0.084 -0.005 RESID 49 (R): 0.907 ----- 0.346 0.243 0.862 0.506 RESID 50 (I): -0.118 0.122 -0.356 -0.400 0.731 -0.475 RESID 51 (N): -0.136 -0.014 0.652 0.014 -0.160 0.406 RESID 52 (E): 0.497 0.235 0.117 -0.412 -0.381 -0.300 RESID 53 (S): 0.431 ----- -0.319 0.850 ----- 0.150 RESID 54 (L): -0.503 -0.066 0.884 0.294 -0.308 0.384 RESID 55 (S): -0.502 0.104 0.557 -0.704 -0.549 -0.570 RESID 56 (Q): -0.014 -0.113 0.656 0.531 0.340 0.009 RESID 57 (L): -2.410 0.029 -0.848 -0.459 -0.578 0.629 RESID 58 (K): 1.407 ----- -2.042 1.188 0.026 -0.040 RESID 59 (T): -5.483 -0.226 -0.212 -0.823 0.251 -0.213 RESID 60 (L): -0.119 -0.034 0.930 0.494 2.312 -0.010 RESID 61 (I): -0.210 0.289 -1.269 -2.087 0.336 1.137 RESID 62 (L): -0.020 0.119 0.636 -0.290 -0.500 -0.181 RESID 63 (D): 0.031 0.095 1.886 -0.119 0.189 0.012 RESID 64 (A): 1.724 -0.046 0.904 0.262 -1.127 0.686 RESID 65 (L): 1.213 -0.109 0.012 -0.578 -0.779 0.319 RESID 66 (K): 2.425 0.109 0.393 -0.045 1.328 -0.363 RESID 67 (K): 0.275 0.206 -0.602 -2.751 0.706 0.282 RESID 68 (D): 5.371 -0.056 1.681 -0.080 -0.795 0.429 RESID 69 (S): -1.069 -0.285 0.421 -0.746 -0.278 0.051 RESID 70 (S): 0.929 -0.097 -0.427 -1.109 0.065 0.273 RESID 71 (R): 1.024 0.050 -2.360 -1.416 1.228 -1.207 RESID 72 (H): -0.910 0.273 -0.696 -2.166 0.063 0.181 RESID 73 (S): 2.120 0.048 -0.464 -0.483 -0.034 0.257 RESID 74 (K): 0.912 -0.168 1.450 0.354 -0.558 1.026 RESID 75 (L): -0.707 -0.085 0.162 0.849 -0.945 -0.390 RESID 76 (E): -0.041 0.250 0.136 -1.212 0.762 0.504 RESID 77 (K): -3.037 -0.038 -0.399 1.054 0.018 -0.019 RESID 78 (A): -0.910 -0.290 0.188 0.731 -0.202 0.785 RESID 79 (D): -4.448 -0.177 -0.298 0.152 0.614 -0.844 RESID 80 (I): -1.341 -0.053 1.650 -1.464 -0.561 0.158 RESID 81 (L): 0.950 0.043 -0.660 0.266 0.498 0.135 RESID 82 (E): -0.334 -0.024 1.250 0.430 -0.186 -0.034 RESID 83 (M): -0.097 -0.211 0.171 1.311 1.694 0.702 RESID 84 (T): 1.845 -0.303 -1.168 1.281 -0.989 0.218 RESID 85 (V): 0.135 -0.267 -0.651 0.607 0.777 0.055 RESID 86 (K): -1.052 -0.149 -0.167 0.309 0.109 -0.677 RESID 87 (H): -0.879 0.096 0.244 0.698 2.261 0.190 RESID 88 (L): -3.280 ----- 1.688 0.052 0.044 0.480 RESID 89 (R): 0.679 -0.038 -0.034 1.372 0.617 0.756 RESID 90 (N): -0.367 0.001 0.058 -0.517 -0.135 0.159 RESID 91 (L): -0.682 0.108 -0.466 -1.043 0.462 -0.349 RESID 92 (Q): 1.831 0.014 -1.205 -1.099 -0.045 -0.391 RESID 93 (R): 4.321 -0.324 -1.120 0.647 0.309 -0.047 RESID 94 (A): 1.770 -0.073 0.533 -0.367 -0.593 -0.446 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 65 Average Difference: -0.007 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 64 Average Difference: 0.031 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 67 Average Difference: -0.106 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 68 Average Difference: 0.140 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 67 Average Difference: -0.059 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 65 Average Difference: -0.083 +/- 0.432 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.672 -0.046 RESID 27 (K): CA 54.410 54.410 54.960 -0.550 RESID 27 (K): CB 32.346 32.346 33.197 -0.851 RESID 28 (P): HA 4.402 4.402 4.553 -0.151 RESID 28 (P): C 176.815 176.815 176.226 0.589 RESID 28 (P): CA 62.876 62.876 62.207 0.669 RESID 28 (P): CB 32.162 32.162 32.702 -0.540 RESID 29 (K): N 122.449 122.449 120.211 2.238 RESID 29 (K): HA 4.297 4.297 4.304 -0.007 RESID 29 (K): C 176.961 176.961 177.150 -0.189 RESID 29 (K): CA 56.463 56.463 56.313 0.150 RESID 29 (K): CB 32.816 32.816 32.142 0.674 RESID 29 (K): H 8.586 8.586 8.395 0.191 RESID 30 (T): N 115.695 115.695 120.930 -5.235 RESID 30 (T): HA 4.293 4.293 4.074 0.219 RESID 30 (T): C 174.354 174.354 174.740 -0.386 RESID 30 (T): CA 61.555 61.555 64.561 -3.006 RESID 30 (T): CB 69.949 69.949 69.097 0.852 RESID 30 (T): H 8.219 8.219 8.215 0.004 RESID 31 (A): N 125.923 125.923 123.487 2.436 RESID 31 (A): HA 4.312 4.312 4.329 -0.017 RESID 31 (A): C 178.014 178.014 176.221 1.793 RESID 31 (A): CA 52.781 52.781 51.327 1.454 RESID 31 (A): CB 19.125 19.125 18.109 1.016 RESID 31 (A): H 8.505 8.505 8.232 0.273 RESID 32 (S): N 115.249 115.249 119.635 -4.386 RESID 32 (S): HA 4.338 4.338 4.484 -0.146 RESID 32 (S): C 174.783 174.783 174.963 -0.180 RESID 32 (S): CA 58.633 58.633 57.850 0.783 RESID 32 (S): CB 63.475 63.475 62.446 1.029 RESID 32 (S): H 8.365 8.365 7.917 0.448 RESID 33 (E): N 122.748 122.748 125.001 -2.253 RESID 33 (E): HA 4.205 4.205 3.991 0.214 RESID 33 (E): C 176.411 176.411 177.024 -0.613 RESID 33 (E): CA 56.678 56.678 59.012 -2.334 RESID 33 (E): CB 30.241 30.241 29.952 0.289 RESID 33 (E): H 8.390 8.390 7.876 0.514 RESID 34 (H): N 120.453 120.453 117.353 3.100 RESID 34 (H): HA 4.605 4.605 4.588 0.017 RESID 34 (H): C 175.167 175.167 174.330 0.837 RESID 34 (H): CA 56.035 56.035 56.229 -0.194 RESID 34 (H): CB 29.938 29.938 29.126 0.812 RESID 34 (H): H 8.431 8.431 7.977 0.454 RESID 35 (R): N 122.797 122.797 124.586 -1.789 RESID 35 (R): HA 4.261 4.261 4.176 0.085 RESID 35 (R): C 176.411 176.411 174.892 1.519 RESID 35 (R): CA 56.306 56.306 56.351 -0.045 RESID 35 (R): CB 30.587 30.587 31.980 -1.393 RESID 35 (R): H 8.419 8.419 8.267 0.152 RESID 36 (K): N 122.974 122.974 120.547 2.427 RESID 36 (K): HA 4.288 4.288 4.443 -0.155 RESID 36 (K): C 176.738 176.738 174.406 2.332 RESID 36 (K): CA 56.514 56.514 55.839 0.675 RESID 36 (K): CB 32.857 32.857 34.659 -1.802 RESID 36 (K): H 8.482 8.482 7.915 0.567 RESID 37 (S): N 117.137 117.137 120.461 -3.324 RESID 37 (S): HA 4.469 4.469 4.686 -0.217 RESID 37 (S): C 174.495 174.495 175.171 -0.676 RESID 37 (S): CA 58.115 58.115 58.044 0.071 RESID 37 (S): CB 63.627 63.627 63.864 -0.237 RESID 37 (S): H 8.410 8.410 8.619 -0.209 RESID 38 (S): N 118.622 118.622 116.881 1.741 RESID 38 (S): HA 4.467 4.467 4.459 0.008 RESID 38 (S): C 174.332 174.332 174.750 -0.418 RESID 38 (S): CA 58.187 58.187 59.045 -0.858 RESID 38 (S): CB 63.703 63.703 63.499 0.203 RESID 38 (S): H 8.456 8.456 8.609 -0.153 RESID 39 (K): N 124.176 124.176 123.014 1.162 RESID 39 (K): HA 4.478 4.478 4.677 -0.199 RESID 39 (K): C 174.904 174.904 175.269 -0.365 RESID 39 (K): CA 56.707 56.707 53.544 3.163 RESID 39 (K): CB 31.595 31.595 32.942 -1.347 RESID 39 (K): H 8.489 8.489 7.789 0.700 RESID 40 (P): HA 4.401 4.401 4.304 0.097 RESID 40 (P): C 178.173 178.173 178.158 0.015 RESID 40 (P): CA 64.315 64.315 65.282 -0.967 RESID 40 (P): CB 31.675 31.675 31.849 -0.174 RESID 41 (I): N 120.414 120.414 118.105 2.309 RESID 41 (I): HA 3.967 3.967 3.826 0.141 RESID 41 (I): C 177.393 177.393 177.388 0.005 RESID 41 (I): CA 62.575 62.575 64.643 -2.068 RESID 41 (I): CB 37.900 37.900 37.745 0.155 RESID 41 (I): H 8.011 8.011 7.897 0.114 RESID 42 (M): N 122.411 122.411 117.995 4.416 RESID 42 (M): HA 4.330 4.330 4.212 0.118 RESID 42 (M): C 178.050 178.050 178.602 -0.552 RESID 42 (M): CA 56.959 56.959 58.037 -1.078 RESID 42 (M): CB 32.024 32.024 31.155 0.869 RESID 42 (M): H 8.335 8.335 7.974 0.361 RESID 43 (E): N 121.832 121.832 118.615 3.217 RESID 43 (E): HA 4.193 4.193 4.068 0.125 RESID 43 (E): C 177.835 177.835 178.975 -1.140 RESID 43 (E): CA 58.157 58.157 59.182 -1.025 RESID 43 (E): CB 29.543 29.543 28.975 0.568 RESID 43 (E): H 8.397 8.397 8.345 0.052 RESID 44 (K): N 121.347 121.347 121.236 0.111 RESID 44 (K): HA 4.083 4.083 4.133 -0.050 RESID 44 (K): C 178.745 178.745 178.867 -0.122 RESID 44 (K): CA 58.846 58.846 58.345 0.501 RESID 44 (K): CB 32.493 32.493 32.309 0.184 RESID 44 (K): H 8.124 8.124 7.795 0.329 RESID 45 (R): N 120.603 120.603 119.215 1.388 RESID 45 (R): HA 4.247 4.247 3.982 0.265 RESID 45 (R): C 178.025 178.025 178.741 -0.716 RESID 45 (R): CA 58.201 58.201 59.696 -1.495 RESID 45 (R): CB 29.888 29.888 30.169 -0.281 RESID 45 (R): H 8.219 8.219 8.199 0.020 RESID 46 (R): N 121.714 121.714 119.731 1.983 RESID 46 (R): HA 3.908 3.908 3.980 -0.072 RESID 46 (R): C 177.855 177.855 178.201 -0.346 RESID 46 (R): CA 59.726 59.726 59.508 0.218 RESID 46 (R): CB 30.215 30.215 30.124 0.091 RESID 46 (R): H 8.245 8.245 8.401 -0.156 RESID 47 (R): N 118.469 118.469 119.089 -0.620 RESID 47 (R): HA 3.961 3.961 3.993 -0.032 RESID 47 (R): C 177.899 177.899 178.263 -0.364 RESID 47 (R): CA 58.541 58.541 59.430 -0.889 RESID 47 (R): CB 29.704 29.704 30.154 -0.450 RESID 47 (R): H 8.233 8.233 8.250 -0.017 RESID 48 (A): N 121.720 121.720 120.876 0.844 RESID 48 (A): HA 4.205 4.205 4.006 0.199 RESID 48 (A): C 180.284 180.284 179.139 1.145 RESID 48 (A): CA 54.815 54.815 55.297 -0.482 RESID 48 (A): CB 18.025 18.025 18.322 -0.297 RESID 48 (A): H 7.962 7.962 8.061 -0.099 RESID 49 (R): N 119.603 119.603 119.382 0.221 RESID 49 (R): C 179.589 179.589 178.655 0.934 RESID 49 (R): CA 59.291 59.291 59.134 0.157 RESID 49 (R): CB 30.993 30.993 30.158 0.835 RESID 49 (R): H 8.103 8.103 7.755 0.348 RESID 50 (I): N 121.545 121.545 121.026 0.519 RESID 50 (I): HA 3.662 3.662 3.544 0.118 RESID 50 (I): C 177.372 177.372 177.805 -0.433 RESID 50 (I): CA 65.302 65.302 65.700 -0.398 RESID 50 (I): CB 38.216 38.216 37.525 0.691 RESID 50 (I): H 8.145 8.145 8.619 -0.474 RESID 51 (N): N 117.894 117.894 117.954 -0.060 RESID 51 (N): HA 4.407 4.407 4.453 -0.046 RESID 51 (N): C 178.725 178.725 178.292 0.433 RESID 51 (N): CA 56.205 56.205 56.157 0.048 RESID 51 (N): CB 37.594 37.594 37.736 -0.142 RESID 51 (N): H 8.431 8.431 8.054 0.377 RESID 52 (E): N 121.612 121.612 120.502 1.110 RESID 52 (E): HA 4.205 4.205 4.169 0.036 RESID 52 (E): C 179.243 179.243 179.203 0.040 RESID 52 (E): CA 59.291 59.291 59.091 0.200 RESID 52 (E): CB 29.101 29.101 29.135 -0.034 RESID 52 (E): H 8.299 8.299 8.583 -0.284 RESID 53 (S): N 116.604 116.604 116.906 -0.302 RESID 53 (S): C 176.283 176.283 176.657 -0.374 RESID 53 (S): CA 63.032 63.032 61.998 1.034 RESID 53 (S): H 8.254 8.254 8.216 0.038 RESID 54 (L): N 121.925 121.925 122.662 -0.737 RESID 54 (L): HA 3.962 3.962 4.077 -0.115 RESID 54 (L): C 178.897 178.897 178.009 0.888 RESID 54 (L): CA 58.116 58.116 57.748 0.367 RESID 54 (L): CB 41.576 41.576 41.905 -0.329 RESID 54 (L): H 8.693 8.693 8.570 0.123 RESID 55 (S): N 114.515 114.515 115.391 -0.876 RESID 55 (S): HA 4.181 4.181 4.092 0.089 RESID 55 (S): C 177.381 177.381 176.781 0.600 RESID 55 (S): CA 61.568 61.568 62.381 -0.813 RESID 55 (S): CB 62.527 62.527 63.008 -0.481 RESID 55 (S): H 7.823 7.823 8.143 -0.320 RESID 56 (Q): N 120.605 120.605 120.584 0.021 RESID 56 (Q): HA 4.087 4.087 4.165 -0.078 RESID 56 (Q): C 178.904 178.904 178.123 0.781 RESID 56 (Q): CA 58.679 58.679 58.235 0.444 RESID 56 (Q): CB 28.669 28.669 28.343 0.326 RESID 56 (Q): H 7.886 7.886 7.744 0.142 RESID 57 (L): N 120.488 120.488 123.529 -3.041 RESID 57 (L): HA 3.953 3.953 4.006 -0.053 RESID 57 (L): C 177.406 177.406 178.533 -1.127 RESID 57 (L): CA 57.957 57.957 58.048 -0.091 RESID 57 (L): CB 41.486 41.486 41.323 0.163 RESID 57 (L): H 8.845 8.845 8.624 0.221 RESID 58 (K): N 118.053 118.053 118.577 -0.524 RESID 58 (K): C 176.891 176.891 178.958 -2.067 RESID 58 (K): CA 60.535 60.535 59.794 0.742 RESID 58 (K): CB 31.903 31.903 31.871 0.032 RESID 58 (K): H 8.145 8.145 8.400 -0.255 RESID 59 (T): N 112.948 112.948 117.919 -4.971 RESID 59 (T): HA 3.812 3.812 4.080 -0.268 RESID 59 (T): C 176.273 176.273 176.951 -0.678 RESID 59 (T): CA 66.367 66.367 67.010 -0.644 RESID 59 (T): CB 68.902 68.902 68.634 0.268 RESID 59 (T): H 7.393 7.393 7.942 -0.549 RESID 60 (L): N 120.435 120.435 121.024 -0.589 RESID 60 (L): HA 4.066 4.066 4.132 -0.066 RESID 60 (L): C 179.994 179.994 178.859 1.135 RESID 60 (L): CA 58.096 58.096 57.571 0.525 RESID 60 (L): CB 43.107 43.107 40.627 2.480 RESID 60 (L): H 8.005 8.005 8.515 -0.510 RESID 61 (I): N 120.041 120.041 120.194 -0.153 RESID 61 (I): HA 3.934 3.934 3.562 0.372 RESID 61 (I): C 176.957 176.957 177.807 -0.850 RESID 61 (I): CA 60.979 60.979 63.860 -2.881 RESID 61 (I): CB 37.229 37.229 36.783 0.446 RESID 61 (I): H 8.847 8.847 8.153 0.694 RESID 62 (L): N 121.236 121.236 120.388 0.848 RESID 62 (L): HA 3.909 3.909 3.914 -0.005 RESID 62 (L): C 179.562 179.562 178.440 1.122 RESID 62 (L): CA 58.035 58.035 57.368 0.667 RESID 62 (L): CB 40.219 40.219 40.524 -0.305 RESID 62 (L): H 7.944 7.944 8.087 -0.143 RESID 63 (D): N 117.983 117.983 119.736 -1.753 RESID 63 (D): HA 4.458 4.458 4.422 0.036 RESID 63 (D): C 178.858 178.858 176.933 1.925 RESID 63 (D): CA 56.964 56.964 56.865 0.099 RESID 63 (D): CB 40.822 40.822 41.339 -0.517 RESID 63 (D): H 7.844 7.844 7.866 -0.022 RESID 64 (A): N 122.425 122.425 119.829 2.596 RESID 64 (A): HA 4.086 4.086 4.263 -0.177 RESID 64 (A): C 179.354 179.354 179.243 0.111 RESID 64 (A): CA 54.396 54.396 54.182 0.214 RESID 64 (A): CB 17.785 17.785 19.469 -1.684 RESID 64 (A): H 7.869 7.869 7.741 0.128 RESID 65 (L): N 116.489 116.489 115.823 0.666 RESID 65 (L): HA 4.222 4.222 4.129 0.093 RESID 65 (L): C 176.661 176.661 176.647 0.014 RESID 65 (L): CA 54.642 54.642 55.274 -0.632 RESID 65 (L): CB 41.957 41.957 42.279 -0.322 RESID 65 (L): H 7.669 7.669 7.745 -0.076 RESID 66 (K): N 118.229 118.229 116.485 1.744 RESID 66 (K): HA 4.058 4.058 4.064 -0.006 RESID 66 (K): C 176.651 176.651 176.182 0.469 RESID 66 (K): CA 57.100 57.100 56.881 0.219 RESID 66 (K): CB 30.249 30.249 30.003 0.246 RESID 66 (K): H 7.806 7.806 7.401 0.405 RESID 67 (K): N 119.380 119.380 118.850 0.530 RESID 67 (K): HA 4.278 4.278 4.117 0.161 RESID 67 (K): C 176.163 176.163 176.675 -0.512 RESID 67 (K): CA 55.658 55.658 57.823 -2.165 RESID 67 (K): CB 33.462 33.462 33.126 0.336 RESID 67 (K): H 8.249 8.249 8.283 -0.034 RESID 68 (D): N 120.812 120.812 113.752 7.060 RESID 68 (D): HA 4.601 4.601 4.668 -0.067 RESID 68 (D): C 177.001 177.001 175.101 1.900 RESID 68 (D): CA 54.192 54.192 53.862 0.330 RESID 68 (D): CB 41.383 41.383 42.910 -1.527 RESID 68 (D): H 8.350 8.350 7.620 0.730 RESID 69 (S): N 119.061 119.061 116.689 2.372 RESID 69 (S): HA 4.199 4.199 4.533 -0.334 RESID 69 (S): C 175.643 175.643 176.134 -0.491 RESID 69 (S): CA 59.636 59.636 59.628 0.008 RESID 69 (S): CB 63.237 63.237 63.846 -0.609 RESID 69 (S): H 8.608 8.608 8.636 -0.028 RESID 70 (S): N 118.325 118.325 117.621 0.704 RESID 70 (S): HA 4.335 4.335 4.255 0.080 RESID 70 (S): C 175.275 175.275 176.116 -0.841 RESID 70 (S): CA 59.700 59.700 61.886 -2.186 RESID 70 (S): CB 63.243 63.243 63.402 -0.159 RESID 70 (S): H 8.514 8.514 8.818 -0.304 RESID 71 (R): N 121.317 121.317 119.832 1.485 RESID 71 (R): HA 4.231 4.231 4.290 -0.059 RESID 71 (R): C 176.223 176.223 178.207 -1.984 RESID 71 (R): CA 56.368 56.368 57.436 -1.068 RESID 71 (R): CB 30.148 30.148 29.240 0.908 RESID 71 (R): H 7.965 7.965 8.111 -0.146 RESID 72 (H): N 118.894 118.894 120.988 -2.094 RESID 72 (H): HA 4.663 4.663 4.337 0.326 RESID 72 (H): C 175.122 175.122 176.458 -1.336 RESID 72 (H): CA 55.935 55.935 58.821 -2.886 RESID 72 (H): CB 29.974 29.974 29.910 0.064 RESID 72 (H): H 8.036 8.036 7.830 0.206 RESID 73 (S): N 116.302 116.302 113.580 2.722 RESID 73 (S): HA 4.313 4.313 4.407 -0.094 RESID 73 (S): C 174.559 174.559 174.579 -0.020 RESID 73 (S): CA 59.297 59.297 59.734 -0.438 RESID 73 (S): CB 63.522 63.522 62.191 1.331 RESID 73 (S): H 8.029 8.029 8.198 -0.169 RESID 74 (K): N 122.545 122.545 121.004 1.541 RESID 74 (K): HA 4.336 4.336 4.506 -0.170 RESID 74 (K): C 175.929 175.929 175.259 0.670 RESID 74 (K): CA 55.918 55.918 54.920 0.998 RESID 74 (K): CB 32.143 32.143 33.032 -0.889 RESID 74 (K): H 8.394 8.394 7.524 0.870 RESID 75 (L): N 123.393 123.393 122.822 0.571 RESID 75 (L): HA 4.402 4.402 4.271 0.131 RESID 75 (L): C 176.575 176.575 176.772 -0.197 RESID 75 (L): CA 54.697 54.697 55.210 -0.513 RESID 75 (L): CB 43.481 43.481 41.867 1.614 RESID 75 (L): H 7.943 7.943 7.655 0.288 RESID 76 (E): N 123.357 123.357 124.663 -1.306 RESID 76 (E): HA 4.551 4.551 4.410 0.141 RESID 76 (E): C 177.445 177.445 176.797 0.648 RESID 76 (E): CA 54.962 54.962 55.351 -0.389 RESID 76 (E): CB 31.245 31.245 30.849 0.396 RESID 76 (E): H 9.136 9.136 8.171 0.965 RESID 77 (K): N 122.655 122.655 122.208 0.447 RESID 77 (K): HA 3.830 3.830 3.956 -0.126 RESID 77 (K): C 177.908 177.908 178.458 -0.550 RESID 77 (K): CA 61.105 61.105 60.268 0.837 RESID 77 (K): CB 32.423 32.423 32.266 0.157 RESID 77 (K): H 8.858 8.858 8.773 0.085 RESID 78 (A): N 118.008 118.008 118.852 -0.844 RESID 78 (A): HA 3.892 3.892 4.189 -0.297 RESID 78 (A): C 179.758 179.758 179.705 0.053 RESID 78 (A): CA 55.456 55.456 54.722 0.734 RESID 78 (A): CB 17.839 17.839 17.912 -0.073 RESID 78 (A): H 9.131 9.131 8.522 0.609 RESID 79 (D): N 114.744 114.744 120.106 -5.362 RESID 79 (D): HA 4.346 4.346 4.713 -0.367 RESID 79 (D): C 178.104 178.104 178.633 -0.529 RESID 79 (D): CA 57.088 57.088 57.369 -0.281 RESID 79 (D): CB 41.728 41.728 41.252 0.476 RESID 79 (D): H 7.052 7.052 7.819 -0.767 RESID 80 (I): N 119.398 119.398 120.990 -1.592 RESID 80 (I): HA 3.592 3.592 3.676 -0.084 RESID 80 (I): C 179.567 179.567 178.263 1.304 RESID 80 (I): CA 64.201 64.201 65.201 -1.000 RESID 80 (I): CB 37.514 37.514 37.974 -0.459 RESID 80 (I): H 7.983 7.983 8.220 -0.237 RESID 81 (L): N 120.930 120.930 120.235 0.695 RESID 81 (L): HA 3.931 3.931 3.963 -0.032 RESID 81 (L): C 178.312 178.312 178.803 -0.491 RESID 81 (L): CA 58.588 58.588 58.841 -0.253 RESID 81 (L): CB 41.727 41.727 41.263 0.464 RESID 81 (L): H 8.171 8.171 8.279 -0.108 RESID 82 (E): N 119.314 119.314 119.039 0.275 RESID 82 (E): HA 3.917 3.917 3.958 -0.041 RESID 82 (E): C 180.151 180.151 178.954 1.197 RESID 82 (E): CA 59.864 59.864 59.013 0.851 RESID 82 (E): CB 29.364 29.364 29.248 0.116 RESID 82 (E): H 7.984 7.984 7.880 0.104 RESID 83 (M): N 118.669 118.669 120.638 -1.969 RESID 83 (M): HA 4.033 4.033 4.275 -0.242 RESID 83 (M): C 178.488 178.488 178.188 0.300 RESID 83 (M): CA 59.083 59.083 57.609 1.474 RESID 83 (M): CB 33.883 33.883 32.318 1.565 RESID 83 (M): H 8.639 8.639 7.933 0.706 RESID 84 (T): N 118.733 118.733 117.302 1.431 RESID 84 (T): HA 3.853 3.853 4.098 -0.245 RESID 84 (T): C 175.659 175.659 176.626 -0.967 RESID 84 (T): CA 68.029 68.029 66.903 1.126 RESID 84 (T): CB 67.595 67.595 68.779 -1.184 RESID 84 (T): H 7.946 7.946 7.730 0.216 RESID 85 (V): N 122.083 122.083 122.169 -0.086 RESID 85 (V): HA 3.311 3.311 3.582 -0.271 RESID 85 (V): C 177.078 177.078 177.547 -0.469 RESID 85 (V): CA 67.381 67.381 66.723 0.658 RESID 85 (V): CB 32.168 32.168 31.465 0.703 RESID 85 (V): H 8.089 8.089 7.577 0.512 RESID 86 (K): N 117.409 117.409 118.604 -1.195 RESID 86 (K): HA 3.835 3.835 3.940 -0.105 RESID 86 (K): C 178.617 178.617 178.599 0.018 RESID 86 (K): CA 60.014 60.014 59.778 0.236 RESID 86 (K): CB 32.336 32.336 32.029 0.307 RESID 86 (K): H 7.785 7.785 8.311 -0.526 RESID 87 (H): N 118.731 118.731 119.712 -0.981 RESID 87 (H): HA 4.513 4.513 4.264 0.249 RESID 87 (H): C 177.356 177.356 177.073 0.283 RESID 87 (H): CA 59.368 59.368 58.814 0.554 RESID 87 (H): CB 32.047 32.047 30.287 1.760 RESID 87 (H): H 8.055 8.055 8.320 -0.265 RESID 88 (L): N 117.189 117.189 120.168 -2.979 RESID 88 (L): C 180.158 180.158 178.719 1.439 RESID 88 (L): CA 57.927 57.927 57.832 0.095 RESID 88 (L): CB 41.748 41.748 41.857 -0.109 RESID 88 (L): H 8.450 8.450 7.846 0.604 RESID 89 (R): N 119.542 119.542 119.121 0.421 RESID 89 (R): HA 3.901 3.901 3.972 -0.071 RESID 89 (R): C 178.875 178.875 178.899 -0.024 RESID 89 (R): CA 59.667 59.667 58.262 1.405 RESID 89 (R): CB 29.542 29.542 28.975 0.567 RESID 89 (R): H 8.616 8.616 7.813 0.803 RESID 90 (N): N 118.676 118.676 118.488 0.188 RESID 90 (N): HA 4.478 4.478 4.499 -0.021 RESID 90 (N): C 177.824 177.824 177.741 0.083 RESID 90 (N): CA 55.393 55.393 55.603 -0.210 RESID 90 (N): CB 37.874 37.874 38.134 -0.260 RESID 90 (N): H 7.935 7.935 8.202 -0.267 RESID 91 (L): N 119.885 119.885 120.566 -0.681 RESID 91 (L): HA 4.045 4.045 4.058 -0.013 RESID 91 (L): C 178.707 178.707 179.293 -0.586 RESID 91 (L): CA 56.705 56.705 57.858 -1.153 RESID 91 (L): CB 41.918 41.918 41.824 0.094 RESID 91 (L): H 7.890 7.890 8.239 -0.349 RESID 92 (Q): N 118.288 118.288 118.683 -0.395 RESID 92 (Q): HA 4.149 4.149 4.068 0.081 RESID 92 (Q): C 176.562 176.562 178.400 -1.838 RESID 92 (Q): CA 57.055 57.055 58.551 -1.496 RESID 92 (Q): CB 28.937 28.937 28.396 0.541 RESID 92 (Q): H 7.683 7.683 8.308 -0.625 RESID 93 (R): N 119.664 119.664 116.216 3.448 RESID 93 (R): HA 4.238 4.238 4.455 -0.217 RESID 93 (R): C 175.928 175.928 176.420 -0.492 RESID 93 (R): CA 56.467 56.467 56.003 0.464 RESID 93 (R): CB 30.459 30.459 29.178 1.281 RESID 93 (R): H 7.786 7.786 7.933 -0.147 RESID 94 (A): N 124.562 124.562 121.448 3.114 RESID 94 (A): HA 4.308 4.308 4.478 -0.170 RESID 94 (A): C 176.753 176.753 176.674 0.079 RESID 94 (A): CA 52.465 52.465 52.136 0.329 RESID 94 (A): CB 19.023 19.023 19.334 -0.311 RESID 94 (A): H 8.017 8.017 7.996 0.021 N HA C CA CB H RESID 28 (P): ----- -0.151 0.589 0.669 -0.540 ----- RESID 29 (K): 2.238 -0.007 -0.189 0.150 0.674 0.191 RESID 30 (T): -5.235 0.219 -0.386 -3.006 0.852 0.004 RESID 31 (A): 2.436 -0.017 1.793 1.454 1.016 0.273 RESID 32 (S): -4.386 -0.146 -0.180 0.783 1.029 0.448 RESID 33 (E): -2.253 0.214 -0.613 -2.334 0.289 0.514 RESID 34 (H): 3.100 0.017 0.837 -0.194 0.812 0.454 RESID 35 (R): -1.789 0.085 1.519 -0.045 -1.393 0.152 RESID 36 (K): 2.427 -0.155 2.332 0.675 -1.802 0.567 RESID 37 (S): -3.324 -0.217 -0.676 0.071 -0.237 -0.209 RESID 38 (S): 1.741 0.008 -0.418 -0.858 0.203 -0.153 RESID 39 (K): 1.162 -0.199 -0.365 3.163 -1.347 0.700 RESID 40 (P): ----- 0.097 0.015 -0.967 -0.174 ----- RESID 41 (I): 2.309 0.141 0.005 -2.068 0.155 0.114 RESID 42 (M): 4.416 0.118 -0.552 -1.078 0.869 0.361 RESID 43 (E): 3.217 0.125 -1.140 -1.025 0.568 0.052 RESID 44 (K): 0.111 -0.050 -0.122 0.501 0.184 0.329 RESID 45 (R): 1.388 0.265 -0.716 -1.495 -0.281 0.020 RESID 46 (R): 1.983 -0.072 -0.346 0.218 0.091 -0.156 RESID 47 (R): -0.620 -0.032 -0.364 -0.889 -0.450 -0.017 RESID 48 (A): 0.844 0.199 1.145 -0.482 -0.297 -0.099 RESID 49 (R): 0.221 ----- 0.934 0.157 0.835 0.348 RESID 50 (I): 0.519 0.118 -0.433 -0.398 0.691 -0.474 RESID 51 (N): -0.060 -0.046 0.433 0.048 -0.142 0.377 RESID 52 (E): 1.110 0.036 0.040 0.200 -0.034 -0.284 RESID 53 (S): -0.302 ----- -0.374 1.034 ----- 0.038 RESID 54 (L): -0.737 -0.115 0.888 0.367 -0.329 0.123 RESID 55 (S): -0.876 0.089 0.600 -0.813 -0.481 -0.320 RESID 56 (Q): 0.021 -0.078 0.781 0.444 0.326 0.142 RESID 57 (L): -3.041 -0.053 -1.127 -0.091 0.163 0.221 RESID 58 (K): -0.524 ----- -2.067 0.742 0.032 -0.255 RESID 59 (T): -4.971 -0.268 -0.678 -0.644 0.268 -0.549 RESID 60 (L): -0.589 -0.066 1.135 0.525 2.480 -0.510 RESID 61 (I): -0.153 0.372 -0.850 -2.881 0.446 0.694 RESID 62 (L): 0.848 -0.005 1.122 0.667 -0.305 -0.143 RESID 63 (D): -1.753 0.036 1.925 0.099 -0.517 -0.022 RESID 64 (A): 2.596 -0.177 0.111 0.214 -1.684 0.128 RESID 65 (L): 0.666 0.093 0.014 -0.632 -0.322 -0.076 RESID 66 (K): 1.744 -0.006 0.469 0.219 0.246 0.405 RESID 67 (K): 0.530 0.161 -0.512 -2.165 0.336 -0.034 RESID 68 (D): 7.060 -0.067 1.900 0.330 -1.527 0.730 RESID 69 (S): 2.372 -0.334 -0.491 0.008 -0.609 -0.028 RESID 70 (S): 0.704 0.080 -0.841 -2.186 -0.159 -0.304 RESID 71 (R): 1.485 -0.059 -1.984 -1.068 0.908 -0.146 RESID 72 (H): -2.094 0.326 -1.336 -2.886 0.064 0.206 RESID 73 (S): 2.722 -0.094 -0.020 -0.438 1.331 -0.169 RESID 74 (K): 1.541 -0.170 0.670 0.998 -0.889 0.870 RESID 75 (L): 0.571 0.131 -0.197 -0.513 1.614 0.288 RESID 76 (E): -1.306 0.141 0.648 -0.389 0.396 0.965 RESID 77 (K): 0.447 -0.126 -0.550 0.837 0.157 0.085 RESID 78 (A): -0.844 -0.297 0.053 0.734 -0.073 0.609 RESID 79 (D): -5.362 -0.367 -0.529 -0.281 0.476 -0.767 RESID 80 (I): -1.592 -0.084 1.304 -1.000 -0.459 -0.237 RESID 81 (L): 0.695 -0.032 -0.491 -0.253 0.464 -0.108 RESID 82 (E): 0.275 -0.041 1.197 0.851 0.116 0.104 RESID 83 (M): -1.969 -0.242 0.300 1.474 1.565 0.706 RESID 84 (T): 1.431 -0.245 -0.967 1.126 -1.184 0.216 RESID 85 (V): -0.086 -0.271 -0.469 0.658 0.703 0.512 RESID 86 (K): -1.195 -0.105 0.018 0.236 0.307 -0.526 RESID 87 (H): -0.981 0.249 0.283 0.554 1.760 -0.265 RESID 88 (L): -2.979 ----- 1.439 0.095 -0.109 0.604 RESID 89 (R): 0.421 -0.071 -0.024 1.405 0.567 0.803 RESID 90 (N): 0.188 -0.021 0.083 -0.210 -0.260 -0.267 RESID 91 (L): -0.681 -0.013 -0.586 -1.153 0.094 -0.349 RESID 92 (Q): -0.395 0.081 -1.838 -1.496 0.541 -0.625 RESID 93 (R): 3.448 -0.217 -0.492 0.464 1.281 -0.147 RESID 94 (A): 3.114 -0.170 0.079 0.329 -0.311 0.021 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 65 Average Difference: -0.185 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 64 Average Difference: 0.024 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 67 Average Difference: -0.026 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 68 Average Difference: 0.176 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 67 Average Difference: -0.122 +/- 0.815 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 65 Average Difference: -0.094 +/- 0.391 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.196 0.430 RESID 27 (K): CA 54.410 54.410 56.192 -1.782 RESID 27 (K): CB 32.346 32.346 31.674 0.672 RESID 28 (P): HA 4.402 4.402 4.438 -0.036 RESID 28 (P): C 176.815 176.815 175.968 0.847 RESID 28 (P): CA 62.876 62.876 62.691 0.185 RESID 28 (P): CB 32.162 32.162 30.503 1.659 RESID 29 (K): N 122.449 122.449 120.270 2.179 RESID 29 (K): HA 4.297 4.297 4.137 0.160 RESID 29 (K): C 176.961 176.961 176.975 -0.014 RESID 29 (K): CA 56.463 56.463 58.319 -1.856 RESID 29 (K): CB 32.816 32.816 33.143 -0.327 RESID 29 (K): H 8.586 8.586 8.218 0.368 RESID 30 (T): N 115.695 115.695 114.580 1.115 RESID 30 (T): HA 4.293 4.293 4.642 -0.349 RESID 30 (T): C 174.354 174.354 173.370 0.984 RESID 30 (T): CA 61.555 61.555 62.205 -0.650 RESID 30 (T): CB 69.949 69.949 69.032 0.916 RESID 30 (T): H 8.219 8.219 8.044 0.175 RESID 31 (A): N 125.923 125.923 129.695 -3.772 RESID 31 (A): HA 4.312 4.312 4.596 -0.284 RESID 31 (A): C 178.014 178.014 175.999 2.015 RESID 31 (A): CA 52.781 52.781 53.736 -0.955 RESID 31 (A): CB 19.125 19.125 20.597 -1.472 RESID 31 (A): H 8.505 8.505 9.421 -0.916 RESID 32 (S): N 115.249 115.249 113.316 1.933 RESID 32 (S): HA 4.338 4.338 4.510 -0.172 RESID 32 (S): C 174.783 174.783 175.864 -1.081 RESID 32 (S): CA 58.633 58.633 59.109 -0.476 RESID 32 (S): CB 63.475 63.475 63.768 -0.293 RESID 32 (S): H 8.365 8.365 8.470 -0.105 RESID 33 (E): N 122.748 122.748 121.879 0.869 RESID 33 (E): HA 4.205 4.205 4.192 0.013 RESID 33 (E): C 176.411 176.411 176.476 -0.065 RESID 33 (E): CA 56.678 56.678 58.341 -1.663 RESID 33 (E): CB 30.241 30.241 30.081 0.160 RESID 33 (E): H 8.390 8.390 8.726 -0.336 RESID 34 (H): N 120.453 120.453 111.683 8.770 RESID 34 (H): HA 4.605 4.605 4.755 -0.150 RESID 34 (H): C 175.167 175.167 173.888 1.279 RESID 34 (H): CA 56.035 56.035 54.936 1.099 RESID 34 (H): CB 29.938 29.938 30.625 -0.687 RESID 34 (H): H 8.431 8.431 7.656 0.775 RESID 35 (R): N 122.797 122.797 125.917 -3.120 RESID 35 (R): HA 4.261 4.261 4.453 -0.192 RESID 35 (R): C 176.411 176.411 176.062 0.349 RESID 35 (R): CA 56.306 56.306 55.848 0.458 RESID 35 (R): CB 30.587 30.587 29.919 0.668 RESID 35 (R): H 8.419 8.419 8.840 -0.421 RESID 36 (K): N 122.974 122.974 122.701 0.273 RESID 36 (K): HA 4.288 4.288 4.332 -0.044 RESID 36 (K): C 176.738 176.738 175.022 1.716 RESID 36 (K): CA 56.514 56.514 56.790 -0.276 RESID 36 (K): CB 32.857 32.857 33.199 -0.342 RESID 36 (K): H 8.482 8.482 7.986 0.496 RESID 37 (S): N 117.137 117.137 119.824 -2.687 RESID 37 (S): HA 4.469 4.469 4.271 0.198 RESID 37 (S): C 174.495 174.495 174.593 -0.098 RESID 37 (S): CA 58.115 58.115 58.862 -0.747 RESID 37 (S): CB 63.627 63.627 62.667 0.959 RESID 37 (S): H 8.410 8.410 8.822 -0.412 RESID 38 (S): N 118.622 118.622 115.535 3.087 RESID 38 (S): HA 4.467 4.467 4.226 0.241 RESID 38 (S): C 174.332 174.332 173.829 0.503 RESID 38 (S): CA 58.187 58.187 58.867 -0.680 RESID 38 (S): CB 63.703 63.703 61.919 1.784 RESID 38 (S): H 8.456 8.456 8.342 0.114 RESID 39 (K): N 124.176 124.176 122.059 2.117 RESID 39 (K): HA 4.478 4.478 4.785 -0.307 RESID 39 (K): C 174.904 174.904 175.304 -0.400 RESID 39 (K): CA 56.707 56.707 53.296 3.411 RESID 39 (K): CB 31.595 31.595 33.345 -1.750 RESID 39 (K): H 8.489 8.489 7.720 0.769 RESID 40 (P): HA 4.401 4.401 4.573 -0.172 RESID 40 (P): C 178.173 178.173 179.005 -0.832 RESID 40 (P): CA 64.315 64.315 65.468 -1.153 RESID 40 (P): CB 31.675 31.675 31.998 -0.323 RESID 41 (I): N 120.414 120.414 117.788 2.626 RESID 41 (I): HA 3.967 3.967 3.926 0.041 RESID 41 (I): C 177.393 177.393 177.429 -0.036 RESID 41 (I): CA 62.575 62.575 64.433 -1.857 RESID 41 (I): CB 37.900 37.900 37.813 0.087 RESID 41 (I): H 8.011 8.011 7.872 0.139 RESID 42 (M): N 122.411 122.411 118.180 4.231 RESID 42 (M): HA 4.330 4.330 4.230 0.100 RESID 42 (M): C 178.050 178.050 178.645 -0.595 RESID 42 (M): CA 56.959 56.959 57.795 -0.836 RESID 42 (M): CB 32.024 32.024 31.108 0.916 RESID 42 (M): H 8.335 8.335 7.969 0.366 RESID 43 (E): N 121.832 121.832 118.490 3.342 RESID 43 (E): HA 4.193 4.193 3.967 0.226 RESID 43 (E): C 177.835 177.835 178.671 -0.836 RESID 43 (E): CA 58.157 58.157 59.489 -1.333 RESID 43 (E): CB 29.543 29.543 28.837 0.706 RESID 43 (E): H 8.397 8.397 8.911 -0.514 RESID 44 (K): N 121.347 121.347 120.906 0.441 RESID 44 (K): HA 4.083 4.083 4.096 -0.013 RESID 44 (K): C 178.745 178.745 179.023 -0.278 RESID 44 (K): CA 58.846 58.846 58.496 0.350 RESID 44 (K): CB 32.493 32.493 32.266 0.227 RESID 44 (K): H 8.124 8.124 7.630 0.494 RESID 45 (R): N 120.603 120.603 119.103 1.500 RESID 45 (R): HA 4.247 4.247 3.990 0.257 RESID 45 (R): C 178.025 178.025 178.737 -0.712 RESID 45 (R): CA 58.201 58.201 59.715 -1.514 RESID 45 (R): CB 29.888 29.888 30.116 -0.228 RESID 45 (R): H 8.219 8.219 8.035 0.184 RESID 46 (R): N 121.714 121.714 119.706 2.008 RESID 46 (R): HA 3.908 3.908 3.992 -0.084 RESID 46 (R): C 177.855 177.855 178.447 -0.592 RESID 46 (R): CA 59.726 59.726 59.495 0.231 RESID 46 (R): CB 30.215 30.215 30.175 0.040 RESID 46 (R): H 8.245 8.245 8.285 -0.040 RESID 47 (R): N 118.469 118.469 119.476 -1.007 RESID 47 (R): HA 3.961 3.961 4.047 -0.086 RESID 47 (R): C 177.899 177.899 178.280 -0.381 RESID 47 (R): CA 58.541 58.541 59.215 -0.674 RESID 47 (R): CB 29.704 29.704 30.102 -0.398 RESID 47 (R): H 8.233 8.233 8.390 -0.157 RESID 48 (A): N 121.720 121.720 122.294 -0.574 RESID 48 (A): HA 4.205 4.205 4.006 0.199 RESID 48 (A): C 180.284 180.284 179.573 0.711 RESID 48 (A): CA 54.815 54.815 55.289 -0.475 RESID 48 (A): CB 18.025 18.025 18.334 -0.309 RESID 48 (A): H 7.962 7.962 8.436 -0.474 RESID 49 (R): N 119.603 119.603 118.092 1.511 RESID 49 (R): C 179.589 179.589 179.000 0.589 RESID 49 (R): CA 59.291 59.291 58.054 1.237 RESID 49 (R): CB 30.993 30.993 29.545 1.448 RESID 49 (R): H 8.103 8.103 7.878 0.225 RESID 50 (I): N 121.545 121.545 121.995 -0.450 RESID 50 (I): HA 3.662 3.662 3.541 0.121 RESID 50 (I): C 177.372 177.372 177.718 -0.346 RESID 50 (I): CA 65.302 65.302 65.704 -0.402 RESID 50 (I): CB 38.216 38.216 37.355 0.861 RESID 50 (I): H 8.145 8.145 8.499 -0.354 RESID 51 (N): N 117.894 117.894 118.009 -0.115 RESID 51 (N): HA 4.407 4.407 4.393 0.014 RESID 51 (N): C 178.725 178.725 178.145 0.580 RESID 51 (N): CA 56.205 56.205 56.619 -0.414 RESID 51 (N): CB 37.594 37.594 38.187 -0.593 RESID 51 (N): H 8.431 8.431 8.328 0.103 RESID 52 (E): N 121.612 121.612 120.280 1.332 RESID 52 (E): HA 4.205 4.205 4.163 0.042 RESID 52 (E): C 179.243 179.243 179.295 -0.052 RESID 52 (E): CA 59.291 59.291 58.988 0.303 RESID 52 (E): CB 29.101 29.101 29.115 -0.014 RESID 52 (E): H 8.299 8.299 8.619 -0.320 RESID 53 (S): N 116.604 116.604 116.935 -0.331 RESID 53 (S): C 176.283 176.283 176.616 -0.333 RESID 53 (S): CA 63.032 63.032 61.981 1.051 RESID 53 (S): H 8.254 8.254 8.161 0.093 RESID 54 (L): N 121.925 121.925 122.957 -1.032 RESID 54 (L): HA 3.962 3.962 3.998 -0.036 RESID 54 (L): C 178.897 178.897 177.941 0.956 RESID 54 (L): CA 58.116 58.116 58.048 0.068 RESID 54 (L): CB 41.576 41.576 41.915 -0.339 RESID 54 (L): H 8.693 8.693 8.347 0.346 RESID 55 (S): N 114.515 114.515 114.507 0.008 RESID 55 (S): HA 4.181 4.181 4.034 0.147 RESID 55 (S): C 177.381 177.381 176.677 0.704 RESID 55 (S): CA 61.568 61.568 62.140 -0.572 RESID 55 (S): CB 62.527 62.527 63.091 -0.564 RESID 55 (S): H 7.823 7.823 8.345 -0.522 RESID 56 (Q): N 120.605 120.605 120.120 0.485 RESID 56 (Q): HA 4.087 4.087 4.153 -0.066 RESID 56 (Q): C 178.904 178.904 178.247 0.657 RESID 56 (Q): CA 58.679 58.679 58.219 0.460 RESID 56 (Q): CB 28.669 28.669 28.327 0.342 RESID 56 (Q): H 7.886 7.886 7.691 0.195 RESID 57 (L): N 120.488 120.488 123.233 -2.745 RESID 57 (L): HA 3.953 3.953 3.915 0.038 RESID 57 (L): C 177.406 177.406 178.492 -1.086 RESID 57 (L): CA 57.957 57.957 58.407 -0.451 RESID 57 (L): CB 41.486 41.486 41.810 -0.324 RESID 57 (L): H 8.845 8.845 8.328 0.517 RESID 58 (K): N 118.053 118.053 118.507 -0.454 RESID 58 (K): C 176.891 176.891 179.080 -2.189 RESID 58 (K): CA 60.535 60.535 59.196 1.339 RESID 58 (K): CB 31.903 31.903 31.950 -0.047 RESID 58 (K): H 8.145 8.145 7.915 0.230 RESID 59 (T): N 112.948 112.948 117.390 -4.442 RESID 59 (T): HA 3.812 3.812 4.061 -0.249 RESID 59 (T): C 176.273 176.273 176.595 -0.322 RESID 59 (T): CA 66.367 66.367 66.955 -0.588 RESID 59 (T): CB 68.902 68.902 68.594 0.308 RESID 59 (T): H 7.393 7.393 8.058 -0.665 RESID 60 (L): N 120.435 120.435 121.680 -1.245 RESID 60 (L): HA 4.066 4.066 4.039 0.027 RESID 60 (L): C 179.994 179.994 179.431 0.563 RESID 60 (L): CA 58.096 58.096 57.856 0.240 RESID 60 (L): CB 43.107 43.107 40.824 2.283 RESID 60 (L): H 8.005 8.005 8.498 -0.493 RESID 61 (I): N 120.041 120.041 119.045 0.996 RESID 61 (I): HA 3.934 3.934 3.607 0.327 RESID 61 (I): C 176.957 176.957 177.902 -0.945 RESID 61 (I): CA 60.979 60.979 63.871 -2.892 RESID 61 (I): CB 37.229 37.229 36.837 0.392 RESID 61 (I): H 8.847 8.847 8.030 0.817 RESID 62 (L): N 121.236 121.236 121.660 -0.424 RESID 62 (L): HA 3.909 3.909 3.889 0.020 RESID 62 (L): C 179.562 179.562 179.061 0.501 RESID 62 (L): CA 58.035 58.035 58.063 -0.028 RESID 62 (L): CB 40.219 40.219 40.724 -0.505 RESID 62 (L): H 7.944 7.944 8.088 -0.144 RESID 63 (D): N 117.983 117.983 118.366 -0.383 RESID 63 (D): HA 4.458 4.458 4.382 0.076 RESID 63 (D): C 178.858 178.858 176.861 1.997 RESID 63 (D): CA 56.964 56.964 56.979 -0.015 RESID 63 (D): CB 40.822 40.822 40.343 0.479 RESID 63 (D): H 7.844 7.844 8.494 -0.650 RESID 64 (A): N 122.425 122.425 119.875 2.550 RESID 64 (A): HA 4.086 4.086 4.251 -0.165 RESID 64 (A): C 179.354 179.354 179.146 0.208 RESID 64 (A): CA 54.396 54.396 54.299 0.097 RESID 64 (A): CB 17.785 17.785 19.300 -1.515 RESID 64 (A): H 7.869 7.869 7.329 0.540 RESID 65 (L): N 116.489 116.489 116.122 0.367 RESID 65 (L): HA 4.222 4.222 4.200 0.022 RESID 65 (L): C 176.661 176.661 176.996 -0.335 RESID 65 (L): CA 54.642 54.642 55.308 -0.666 RESID 65 (L): CB 41.957 41.957 42.619 -0.662 RESID 65 (L): H 7.669 7.669 7.556 0.113 RESID 66 (K): N 118.229 118.229 116.922 1.307 RESID 66 (K): HA 4.058 4.058 4.013 0.045 RESID 66 (K): C 176.651 176.651 176.224 0.427 RESID 66 (K): CA 57.100 57.100 57.007 0.093 RESID 66 (K): CB 30.249 30.249 29.831 0.419 RESID 66 (K): H 7.806 7.806 7.994 -0.188 RESID 67 (K): N 119.380 119.380 119.585 -0.205 RESID 67 (K): HA 4.278 4.278 4.125 0.153 RESID 67 (K): C 176.163 176.163 176.629 -0.466 RESID 67 (K): CA 55.658 55.658 57.890 -2.232 RESID 67 (K): CB 33.462 33.462 33.121 0.341 RESID 67 (K): H 8.249 8.249 8.199 0.050 RESID 68 (D): N 120.812 120.812 112.870 7.942 RESID 68 (D): HA 4.601 4.601 4.610 -0.009 RESID 68 (D): C 177.001 177.001 174.984 2.017 RESID 68 (D): CA 54.192 54.192 53.707 0.485 RESID 68 (D): CB 41.383 41.383 42.367 -0.984 RESID 68 (D): H 8.350 8.350 7.655 0.695 RESID 69 (S): N 119.061 119.061 116.134 2.927 RESID 69 (S): HA 4.199 4.199 4.558 -0.359 RESID 69 (S): C 175.643 175.643 176.093 -0.450 RESID 69 (S): CA 59.636 59.636 60.210 -0.574 RESID 69 (S): CB 63.237 63.237 63.999 -0.762 RESID 69 (S): H 8.608 8.608 8.569 0.039 RESID 70 (S): N 118.325 118.325 117.594 0.731 RESID 70 (S): HA 4.335 4.335 4.326 0.009 RESID 70 (S): C 175.275 175.275 176.147 -0.872 RESID 70 (S): CA 59.700 59.700 61.854 -2.154 RESID 70 (S): CB 63.243 63.243 63.417 -0.174 RESID 70 (S): H 8.514 8.514 9.146 -0.632 RESID 71 (R): N 121.317 121.317 120.614 0.703 RESID 71 (R): HA 4.231 4.231 4.223 0.008 RESID 71 (R): C 176.223 176.223 178.292 -2.069 RESID 71 (R): CA 56.368 56.368 58.040 -1.672 RESID 71 (R): CB 30.148 30.148 29.187 0.961 RESID 71 (R): H 7.965 7.965 8.059 -0.094 RESID 72 (H): N 118.894 118.894 118.430 0.464 RESID 72 (H): HA 4.663 4.663 4.442 0.221 RESID 72 (H): C 175.122 175.122 175.761 -0.639 RESID 72 (H): CA 55.935 55.935 58.194 -2.259 RESID 72 (H): CB 29.974 29.974 29.724 0.250 RESID 72 (H): H 8.036 8.036 7.919 0.117 RESID 73 (S): N 116.302 116.302 112.945 3.357 RESID 73 (S): HA 4.313 4.313 4.444 -0.131 RESID 73 (S): C 174.559 174.559 174.360 0.199 RESID 73 (S): CA 59.297 59.297 58.819 0.478 RESID 73 (S): CB 63.522 63.522 62.719 0.803 RESID 73 (S): H 8.029 8.029 7.757 0.272 RESID 74 (K): N 122.545 122.545 121.494 1.051 RESID 74 (K): HA 4.336 4.336 4.481 -0.145 RESID 74 (K): C 175.929 175.929 175.035 0.894 RESID 74 (K): CA 55.918 55.918 54.645 1.273 RESID 74 (K): CB 32.143 32.143 32.859 -0.716 RESID 74 (K): H 8.394 8.394 7.413 0.981 RESID 75 (L): N 123.393 123.393 120.905 2.488 RESID 75 (L): HA 4.402 4.402 4.556 -0.154 RESID 75 (L): C 176.575 176.575 176.955 -0.380 RESID 75 (L): CA 54.697 54.697 54.336 0.361 RESID 75 (L): CB 43.481 43.481 42.001 1.480 RESID 75 (L): H 7.943 7.943 7.636 0.307 RESID 76 (E): N 123.357 123.357 123.402 -0.045 RESID 76 (E): HA 4.551 4.551 4.579 -0.028 RESID 76 (E): C 177.445 177.445 176.293 1.152 RESID 76 (E): CA 54.962 54.962 54.612 0.350 RESID 76 (E): CB 31.245 31.245 31.548 -0.303 RESID 76 (E): H 9.136 9.136 8.148 0.988 RESID 77 (K): N 122.655 122.655 123.285 -0.630 RESID 77 (K): HA 3.830 3.830 3.975 -0.145 RESID 77 (K): C 177.908 177.908 178.397 -0.489 RESID 77 (K): CA 61.105 61.105 59.789 1.316 RESID 77 (K): CB 32.423 32.423 32.311 0.112 RESID 77 (K): H 8.858 8.858 8.685 0.173 RESID 78 (A): N 118.008 118.008 118.852 -0.844 RESID 78 (A): HA 3.892 3.892 4.183 -0.291 RESID 78 (A): C 179.758 179.758 179.524 0.234 RESID 78 (A): CA 55.456 55.456 54.779 0.677 RESID 78 (A): CB 17.839 17.839 17.972 -0.133 RESID 78 (A): H 9.131 9.131 8.437 0.694 RESID 79 (D): N 114.744 114.744 119.335 -4.591 RESID 79 (D): HA 4.346 4.346 4.540 -0.194 RESID 79 (D): C 178.104 178.104 178.488 -0.384 RESID 79 (D): CA 57.088 57.088 56.666 0.422 RESID 79 (D): CB 41.728 41.728 40.785 0.943 RESID 79 (D): H 7.052 7.052 7.720 -0.668 RESID 80 (I): N 119.398 119.398 120.377 -0.979 RESID 80 (I): HA 3.592 3.592 3.673 -0.081 RESID 80 (I): C 179.567 179.567 177.926 1.641 RESID 80 (I): CA 64.201 64.201 65.547 -1.346 RESID 80 (I): CB 37.514 37.514 38.138 -0.624 RESID 80 (I): H 7.983 7.983 7.990 -0.007 RESID 81 (L): N 120.930 120.930 120.063 0.867 RESID 81 (L): HA 3.931 3.931 3.867 0.064 RESID 81 (L): C 178.312 178.312 179.075 -0.763 RESID 81 (L): CA 58.588 58.588 58.361 0.227 RESID 81 (L): CB 41.727 41.727 41.285 0.442 RESID 81 (L): H 8.171 8.171 8.038 0.133 RESID 82 (E): N 119.314 119.314 118.926 0.388 RESID 82 (E): HA 3.917 3.917 3.960 -0.043 RESID 82 (E): C 180.151 180.151 178.819 1.332 RESID 82 (E): CA 59.864 59.864 59.298 0.566 RESID 82 (E): CB 29.364 29.364 29.645 -0.281 RESID 82 (E): H 7.984 7.984 8.322 -0.338 RESID 83 (M): N 118.669 118.669 119.755 -1.086 RESID 83 (M): HA 4.033 4.033 4.240 -0.207 RESID 83 (M): C 178.488 178.488 178.365 0.123 RESID 83 (M): CA 59.083 59.083 59.688 -0.605 RESID 83 (M): CB 33.883 33.883 32.662 1.221 RESID 83 (M): H 8.639 8.639 7.804 0.835 RESID 84 (T): N 118.733 118.733 115.841 2.892 RESID 84 (T): HA 3.853 3.853 4.113 -0.260 RESID 84 (T): C 175.659 175.659 176.883 -1.224 RESID 84 (T): CA 68.029 68.029 66.615 1.415 RESID 84 (T): CB 67.595 67.595 68.435 -0.840 RESID 84 (T): H 7.946 7.946 7.821 0.125 RESID 85 (V): N 122.083 122.083 121.850 0.233 RESID 85 (V): HA 3.311 3.311 3.678 -0.367 RESID 85 (V): C 177.078 177.078 177.537 -0.459 RESID 85 (V): CA 67.381 67.381 66.588 0.793 RESID 85 (V): CB 32.168 32.168 31.320 0.848 RESID 85 (V): H 8.089 8.089 7.614 0.475 RESID 86 (K): N 117.409 117.409 119.610 -2.201 RESID 86 (K): HA 3.835 3.835 3.926 -0.091 RESID 86 (K): C 178.617 178.617 179.264 -0.647 RESID 86 (K): CA 60.014 60.014 59.765 0.249 RESID 86 (K): CB 32.336 32.336 32.093 0.243 RESID 86 (K): H 7.785 7.785 8.470 -0.685 RESID 87 (H): N 118.731 118.731 117.927 0.804 RESID 87 (H): HA 4.513 4.513 4.440 0.073 RESID 87 (H): C 177.356 177.356 177.498 -0.142 RESID 87 (H): CA 59.368 59.368 59.318 0.050 RESID 87 (H): CB 32.047 32.047 30.022 2.025 RESID 87 (H): H 8.055 8.055 8.417 -0.362 RESID 88 (L): N 117.189 117.189 121.846 -4.657 RESID 88 (L): C 180.158 180.158 178.512 1.646 RESID 88 (L): CA 57.927 57.927 58.055 -0.128 RESID 88 (L): CB 41.748 41.748 41.646 0.102 RESID 88 (L): H 8.450 8.450 8.008 0.442 RESID 89 (R): N 119.542 119.542 118.879 0.663 RESID 89 (R): HA 3.901 3.901 3.977 -0.076 RESID 89 (R): C 178.875 178.875 178.893 -0.018 RESID 89 (R): CA 59.667 59.667 58.116 1.551 RESID 89 (R): CB 29.542 29.542 28.734 0.808 RESID 89 (R): H 8.616 8.616 7.820 0.796 RESID 90 (N): N 118.676 118.676 119.174 -0.498 RESID 90 (N): HA 4.478 4.478 4.468 0.010 RESID 90 (N): C 177.824 177.824 177.928 -0.104 RESID 90 (N): CA 55.393 55.393 55.932 -0.539 RESID 90 (N): CB 37.874 37.874 38.101 -0.227 RESID 90 (N): H 7.935 7.935 7.750 0.185 RESID 91 (L): N 119.885 119.885 120.001 -0.116 RESID 91 (L): HA 4.045 4.045 4.113 -0.068 RESID 91 (L): C 178.707 178.707 179.046 -0.339 RESID 91 (L): CA 56.705 56.705 57.390 -0.685 RESID 91 (L): CB 41.918 41.918 41.800 0.118 RESID 91 (L): H 7.890 7.890 8.385 -0.495 RESID 92 (Q): N 118.288 118.288 117.372 0.916 RESID 92 (Q): HA 4.149 4.149 4.218 -0.069 RESID 92 (Q): C 176.562 176.562 178.216 -1.654 RESID 92 (Q): CA 57.055 57.055 58.046 -0.991 RESID 92 (Q): CB 28.937 28.937 29.024 -0.087 RESID 92 (Q): H 7.683 7.683 8.179 -0.496 RESID 93 (R): N 119.664 119.664 117.717 1.947 RESID 93 (R): HA 4.238 4.238 4.466 -0.228 RESID 93 (R): C 175.928 175.928 177.034 -1.106 RESID 93 (R): CA 56.467 56.467 56.354 0.113 RESID 93 (R): CB 30.459 30.459 29.136 1.323 RESID 93 (R): H 7.786 7.786 8.085 -0.299 RESID 94 (A): N 124.562 124.562 121.409 3.153 RESID 94 (A): HA 4.308 4.308 4.244 0.064 RESID 94 (A): C 176.753 176.753 177.061 -0.308 RESID 94 (A): CA 52.465 52.465 53.304 -0.839 RESID 94 (A): CB 19.023 19.023 19.008 0.015 RESID 94 (A): H 8.017 8.017 8.191 -0.174 N HA C CA CB H RESID 28 (P): ----- -0.036 0.847 0.185 1.659 ----- RESID 29 (K): 2.179 0.160 -0.014 -1.856 -0.327 0.368 RESID 30 (T): 1.115 -0.349 0.984 -0.650 0.916 0.175 RESID 31 (A): -3.772 -0.284 2.015 -0.955 -1.472 -0.916 RESID 32 (S): 1.933 -0.172 -1.081 -0.476 -0.293 -0.105 RESID 33 (E): 0.869 0.013 -0.065 -1.663 0.160 -0.336 RESID 34 (H): 8.770 -0.150 1.279 1.099 -0.687 0.775 RESID 35 (R): -3.120 -0.192 0.349 0.458 0.668 -0.421 RESID 36 (K): 0.273 -0.044 1.716 -0.276 -0.342 0.496 RESID 37 (S): -2.687 0.198 -0.098 -0.747 0.959 -0.412 RESID 38 (S): 3.087 0.241 0.503 -0.680 1.784 0.114 RESID 39 (K): 2.117 -0.307 -0.400 3.411 -1.750 0.769 RESID 40 (P): ----- -0.172 -0.832 -1.153 -0.323 ----- RESID 41 (I): 2.626 0.041 -0.036 -1.857 0.087 0.139 RESID 42 (M): 4.231 0.100 -0.595 -0.836 0.916 0.366 RESID 43 (E): 3.342 0.226 -0.836 -1.333 0.706 -0.514 RESID 44 (K): 0.441 -0.013 -0.278 0.350 0.227 0.494 RESID 45 (R): 1.500 0.257 -0.712 -1.514 -0.228 0.184 RESID 46 (R): 2.008 -0.084 -0.592 0.231 0.040 -0.040 RESID 47 (R): -1.007 -0.086 -0.381 -0.674 -0.398 -0.157 RESID 48 (A): -0.574 0.199 0.711 -0.475 -0.309 -0.474 RESID 49 (R): 1.511 ----- 0.589 1.237 1.448 0.225 RESID 50 (I): -0.450 0.121 -0.346 -0.402 0.861 -0.354 RESID 51 (N): -0.115 0.014 0.580 -0.414 -0.593 0.103 RESID 52 (E): 1.332 0.042 -0.052 0.303 -0.014 -0.320 RESID 53 (S): -0.331 ----- -0.333 1.051 ----- 0.093 RESID 54 (L): -1.032 -0.036 0.956 0.068 -0.339 0.346 RESID 55 (S): 0.008 0.147 0.704 -0.572 -0.564 -0.522 RESID 56 (Q): 0.485 -0.066 0.657 0.460 0.342 0.195 RESID 57 (L): -2.745 0.038 -1.086 -0.451 -0.324 0.517 RESID 58 (K): -0.454 ----- -2.189 1.339 -0.047 0.230 RESID 59 (T): -4.442 -0.249 -0.322 -0.588 0.308 -0.665 RESID 60 (L): -1.245 0.027 0.563 0.240 2.283 -0.493 RESID 61 (I): 0.996 0.327 -0.945 -2.892 0.392 0.817 RESID 62 (L): -0.424 0.020 0.501 -0.028 -0.505 -0.144 RESID 63 (D): -0.383 0.076 1.997 -0.015 0.479 -0.650 RESID 64 (A): 2.550 -0.165 0.208 0.097 -1.515 0.540 RESID 65 (L): 0.367 0.022 -0.335 -0.666 -0.662 0.113 RESID 66 (K): 1.307 0.045 0.427 0.093 0.419 -0.188 RESID 67 (K): -0.205 0.153 -0.466 -2.232 0.341 0.050 RESID 68 (D): 7.942 -0.009 2.017 0.485 -0.984 0.695 RESID 69 (S): 2.927 -0.359 -0.450 -0.574 -0.762 0.039 RESID 70 (S): 0.731 0.009 -0.872 -2.154 -0.174 -0.632 RESID 71 (R): 0.703 0.008 -2.069 -1.672 0.961 -0.094 RESID 72 (H): 0.464 0.221 -0.639 -2.259 0.250 0.117 RESID 73 (S): 3.357 -0.131 0.199 0.478 0.803 0.272 RESID 74 (K): 1.051 -0.145 0.894 1.273 -0.716 0.981 RESID 75 (L): 2.488 -0.154 -0.380 0.361 1.480 0.307 RESID 76 (E): -0.045 -0.028 1.152 0.350 -0.303 0.988 RESID 77 (K): -0.630 -0.145 -0.489 1.316 0.112 0.173 RESID 78 (A): -0.844 -0.291 0.234 0.677 -0.133 0.694 RESID 79 (D): -4.591 -0.194 -0.384 0.422 0.943 -0.668 RESID 80 (I): -0.979 -0.081 1.641 -1.346 -0.624 -0.007 RESID 81 (L): 0.867 0.064 -0.763 0.227 0.442 0.133 RESID 82 (E): 0.388 -0.043 1.332 0.566 -0.281 -0.338 RESID 83 (M): -1.086 -0.207 0.123 -0.605 1.221 0.835 RESID 84 (T): 2.892 -0.260 -1.224 1.415 -0.840 0.125 RESID 85 (V): 0.233 -0.367 -0.459 0.793 0.848 0.475 RESID 86 (K): -2.201 -0.091 -0.647 0.249 0.243 -0.685 RESID 87 (H): 0.804 0.073 -0.142 0.050 2.025 -0.362 RESID 88 (L): -4.657 ----- 1.646 -0.128 0.102 0.442 RESID 89 (R): 0.663 -0.076 -0.018 1.551 0.808 0.796 RESID 90 (N): -0.498 0.010 -0.104 -0.539 -0.227 0.185 RESID 91 (L): -0.116 -0.068 -0.339 -0.685 0.118 -0.495 RESID 92 (Q): 0.916 -0.069 -1.654 -0.991 -0.087 -0.496 RESID 93 (R): 1.947 -0.228 -1.106 0.113 1.323 -0.299 RESID 94 (A): 3.153 0.064 -0.308 -0.839 0.015 -0.174 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 65 Average Difference: -0.553 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 64 Average Difference: 0.031 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 67 Average Difference: -0.012 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 68 Average Difference: 0.236 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 67 Average Difference: -0.172 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 65 Average Difference: -0.052 +/- 0.468 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.818 -0.192 RESID 27 (K): CA 54.410 54.410 55.183 -0.773 RESID 27 (K): CB 32.346 32.346 33.752 -1.406 RESID 28 (P): HA 4.402 4.402 4.574 -0.172 RESID 28 (P): C 176.815 176.815 176.227 0.588 RESID 28 (P): CA 62.876 62.876 63.253 -0.377 RESID 28 (P): CB 32.162 32.162 32.152 0.010 RESID 29 (K): N 122.449 122.449 118.890 3.559 RESID 29 (K): HA 4.297 4.297 4.531 -0.234 RESID 29 (K): C 176.961 176.961 176.343 0.618 RESID 29 (K): CA 56.463 56.463 55.026 1.437 RESID 29 (K): CB 32.816 32.816 34.882 -2.066 RESID 29 (K): H 8.586 8.586 7.444 1.142 RESID 30 (T): N 115.695 115.695 112.273 3.422 RESID 30 (T): HA 4.293 4.293 4.066 0.227 RESID 30 (T): C 174.354 174.354 173.982 0.372 RESID 30 (T): CA 61.555 61.555 62.812 -1.257 RESID 30 (T): CB 69.949 69.949 68.446 1.503 RESID 30 (T): H 8.219 8.219 8.704 -0.485 RESID 31 (A): N 125.923 125.923 121.653 4.270 RESID 31 (A): HA 4.312 4.312 4.773 -0.461 RESID 31 (A): C 178.014 178.014 176.667 1.347 RESID 31 (A): CA 52.781 52.781 51.948 0.833 RESID 31 (A): CB 19.125 19.125 20.054 -0.929 RESID 31 (A): H 8.505 8.505 8.367 0.138 RESID 32 (S): N 115.249 115.249 116.260 -1.011 RESID 32 (S): HA 4.338 4.338 4.407 -0.069 RESID 32 (S): C 174.783 174.783 175.080 -0.297 RESID 32 (S): CA 58.633 58.633 59.886 -1.253 RESID 32 (S): CB 63.475 63.475 62.164 1.311 RESID 32 (S): H 8.365 8.365 7.993 0.372 RESID 33 (E): N 122.748 122.748 123.479 -0.731 RESID 33 (E): HA 4.205 4.205 3.957 0.248 RESID 33 (E): C 176.411 176.411 175.867 0.544 RESID 33 (E): CA 56.678 56.678 58.296 -1.618 RESID 33 (E): CB 30.241 30.241 28.866 1.375 RESID 33 (E): H 8.390 8.390 8.870 -0.480 RESID 34 (H): N 120.453 120.453 117.186 3.267 RESID 34 (H): HA 4.605 4.605 4.489 0.116 RESID 34 (H): C 175.167 175.167 175.378 -0.211 RESID 34 (H): CA 56.035 56.035 56.763 -0.728 RESID 34 (H): CB 29.938 29.938 30.505 -0.567 RESID 34 (H): H 8.431 8.431 7.646 0.785 RESID 35 (R): N 122.797 122.797 121.111 1.686 RESID 35 (R): HA 4.261 4.261 4.129 0.132 RESID 35 (R): C 176.411 176.411 175.372 1.039 RESID 35 (R): CA 56.306 56.306 56.886 -0.580 RESID 35 (R): CB 30.587 30.587 29.555 1.032 RESID 35 (R): H 8.419 8.419 7.549 0.870 RESID 36 (K): N 122.974 122.974 125.402 -2.428 RESID 36 (K): HA 4.288 4.288 4.478 -0.190 RESID 36 (K): C 176.738 176.738 175.428 1.310 RESID 36 (K): CA 56.514 56.514 55.969 0.545 RESID 36 (K): CB 32.857 32.857 33.773 -0.916 RESID 36 (K): H 8.482 8.482 8.236 0.246 RESID 37 (S): N 117.137 117.137 122.347 -5.210 RESID 37 (S): HA 4.469 4.469 4.673 -0.204 RESID 37 (S): C 174.495 174.495 174.108 0.387 RESID 37 (S): CA 58.115 58.115 57.967 0.148 RESID 37 (S): CB 63.627 63.627 63.266 0.361 RESID 37 (S): H 8.410 8.410 8.523 -0.113 RESID 38 (S): N 118.622 118.622 119.665 -1.043 RESID 38 (S): HA 4.467 4.467 4.643 -0.176 RESID 38 (S): C 174.332 174.332 173.593 0.739 RESID 38 (S): CA 58.187 58.187 58.084 0.103 RESID 38 (S): CB 63.703 63.703 65.756 -2.053 RESID 38 (S): H 8.456 8.456 8.042 0.414 RESID 39 (K): N 124.176 124.176 124.150 0.026 RESID 39 (K): HA 4.478 4.478 4.717 -0.239 RESID 39 (K): C 174.904 174.904 175.744 -0.840 RESID 39 (K): CA 56.707 56.707 53.668 3.039 RESID 39 (K): CB 31.595 31.595 32.437 -0.842 RESID 39 (K): H 8.489 8.489 8.564 -0.075 RESID 40 (P): HA 4.401 4.401 4.346 0.055 RESID 40 (P): C 178.173 178.173 178.799 -0.626 RESID 40 (P): CA 64.315 64.315 65.138 -0.823 RESID 40 (P): CB 31.675 31.675 32.073 -0.398 RESID 41 (I): N 120.414 120.414 117.976 2.438 RESID 41 (I): HA 3.967 3.967 3.893 0.074 RESID 41 (I): C 177.393 177.393 177.435 -0.042 RESID 41 (I): CA 62.575 62.575 64.479 -1.904 RESID 41 (I): CB 37.900 37.900 37.825 0.075 RESID 41 (I): H 8.011 8.011 7.875 0.136 RESID 42 (M): N 122.411 122.411 117.854 4.557 RESID 42 (M): HA 4.330 4.330 4.243 0.087 RESID 42 (M): C 178.050 178.050 178.576 -0.526 RESID 42 (M): CA 56.959 56.959 57.687 -0.728 RESID 42 (M): CB 32.024 32.024 31.027 0.996 RESID 42 (M): H 8.335 8.335 7.967 0.368 RESID 43 (E): N 121.832 121.832 119.684 2.148 RESID 43 (E): HA 4.193 4.193 3.993 0.200 RESID 43 (E): C 177.835 177.835 178.898 -1.063 RESID 43 (E): CA 58.157 58.157 59.541 -1.385 RESID 43 (E): CB 29.543 29.543 28.864 0.679 RESID 43 (E): H 8.397 8.397 8.751 -0.354 RESID 44 (K): N 121.347 121.347 120.822 0.525 RESID 44 (K): HA 4.083 4.083 4.093 -0.010 RESID 44 (K): C 178.745 178.745 179.052 -0.307 RESID 44 (K): CA 58.846 58.846 58.547 0.298 RESID 44 (K): CB 32.493 32.493 32.261 0.232 RESID 44 (K): H 8.124 8.124 7.624 0.500 RESID 45 (R): N 120.603 120.603 119.004 1.599 RESID 45 (R): HA 4.247 4.247 4.021 0.226 RESID 45 (R): C 178.025 178.025 178.763 -0.738 RESID 45 (R): CA 58.201 58.201 59.686 -1.485 RESID 45 (R): CB 29.888 29.888 30.205 -0.317 RESID 45 (R): H 8.219 8.219 8.035 0.184 RESID 46 (R): N 121.714 121.714 119.955 1.759 RESID 46 (R): HA 3.908 3.908 4.006 -0.098 RESID 46 (R): C 177.855 177.855 178.278 -0.423 RESID 46 (R): CA 59.726 59.726 59.545 0.181 RESID 46 (R): CB 30.215 30.215 30.179 0.036 RESID 46 (R): H 8.245 8.245 8.498 -0.253 RESID 47 (R): N 118.469 118.469 119.374 -0.905 RESID 47 (R): HA 3.961 3.961 4.040 -0.079 RESID 47 (R): C 177.899 177.899 178.082 -0.183 RESID 47 (R): CA 58.541 58.541 59.372 -0.831 RESID 47 (R): CB 29.704 29.704 30.115 -0.411 RESID 47 (R): H 8.233 8.233 8.354 -0.121 RESID 48 (A): N 121.720 121.720 122.002 -0.282 RESID 48 (A): HA 4.205 4.205 4.008 0.197 RESID 48 (A): C 180.284 180.284 179.759 0.525 RESID 48 (A): CA 54.815 54.815 55.254 -0.439 RESID 48 (A): CB 18.025 18.025 18.053 -0.028 RESID 48 (A): H 7.962 7.962 8.265 -0.303 RESID 49 (R): N 119.603 119.603 118.744 0.859 RESID 49 (R): C 179.589 179.589 179.331 0.258 RESID 49 (R): CA 59.291 59.291 59.251 0.040 RESID 49 (R): CB 30.993 30.993 30.124 0.869 RESID 49 (R): H 8.103 8.103 7.895 0.208 RESID 50 (I): N 121.545 121.545 121.420 0.125 RESID 50 (I): HA 3.662 3.662 3.546 0.116 RESID 50 (I): C 177.372 177.372 177.900 -0.528 RESID 50 (I): CA 65.302 65.302 65.609 -0.307 RESID 50 (I): CB 38.216 38.216 37.493 0.723 RESID 50 (I): H 8.145 8.145 8.558 -0.413 RESID 51 (N): N 117.894 117.894 117.950 -0.056 RESID 51 (N): HA 4.407 4.407 4.439 -0.032 RESID 51 (N): C 178.725 178.725 178.182 0.543 RESID 51 (N): CA 56.205 56.205 56.163 0.042 RESID 51 (N): CB 37.594 37.594 37.727 -0.133 RESID 51 (N): H 8.431 8.431 8.544 -0.113 RESID 52 (E): N 121.612 121.612 121.324 0.288 RESID 52 (E): HA 4.205 4.205 3.988 0.217 RESID 52 (E): C 179.243 179.243 179.116 0.127 RESID 52 (E): CA 59.291 59.291 59.800 -0.508 RESID 52 (E): CB 29.101 29.101 29.520 -0.419 RESID 52 (E): H 8.299 8.299 8.658 -0.359 RESID 53 (S): N 116.604 116.604 116.259 0.345 RESID 53 (S): C 176.283 176.283 176.582 -0.299 RESID 53 (S): CA 63.032 63.032 62.184 0.848 RESID 53 (S): H 8.254 8.254 8.224 0.030 RESID 54 (L): N 121.925 121.925 122.738 -0.813 RESID 54 (L): HA 3.962 3.962 4.020 -0.058 RESID 54 (L): C 178.897 178.897 178.031 0.866 RESID 54 (L): CA 58.116 58.116 57.928 0.188 RESID 54 (L): CB 41.576 41.576 41.874 -0.298 RESID 54 (L): H 8.693 8.693 8.589 0.104 RESID 55 (S): N 114.515 114.515 114.999 -0.484 RESID 55 (S): HA 4.181 4.181 4.053 0.128 RESID 55 (S): C 177.381 177.381 176.674 0.707 RESID 55 (S): CA 61.568 61.568 62.166 -0.598 RESID 55 (S): CB 62.527 62.527 63.073 -0.546 RESID 55 (S): H 7.823 7.823 8.454 -0.631 RESID 56 (Q): N 120.605 120.605 120.666 -0.061 RESID 56 (Q): HA 4.087 4.087 4.158 -0.071 RESID 56 (Q): C 178.904 178.904 178.236 0.668 RESID 56 (Q): CA 58.679 58.679 58.394 0.285 RESID 56 (Q): CB 28.669 28.669 28.324 0.345 RESID 56 (Q): H 7.886 7.886 7.810 0.076 RESID 57 (L): N 120.488 120.488 122.677 -2.189 RESID 57 (L): HA 3.953 3.953 3.912 0.041 RESID 57 (L): C 177.406 177.406 178.382 -0.976 RESID 57 (L): CA 57.957 57.957 58.388 -0.431 RESID 57 (L): CB 41.486 41.486 42.057 -0.571 RESID 57 (L): H 8.845 8.845 8.410 0.435 RESID 58 (K): N 118.053 118.053 116.701 1.352 RESID 58 (K): C 176.891 176.891 179.100 -2.209 RESID 58 (K): CA 60.535 60.535 59.124 1.411 RESID 58 (K): CB 31.903 31.903 31.820 0.083 RESID 58 (K): H 8.145 8.145 8.269 -0.124 RESID 59 (T): N 112.948 112.948 118.563 -5.615 RESID 59 (T): HA 3.812 3.812 4.082 -0.270 RESID 59 (T): C 176.273 176.273 176.550 -0.277 RESID 59 (T): CA 66.367 66.367 66.424 -0.057 RESID 59 (T): CB 68.902 68.902 68.758 0.144 RESID 59 (T): H 7.393 7.393 7.697 -0.304 RESID 60 (L): N 120.435 120.435 121.978 -1.543 RESID 60 (L): HA 4.066 4.066 4.064 0.002 RESID 60 (L): C 179.994 179.994 179.272 0.722 RESID 60 (L): CA 58.096 58.096 57.933 0.163 RESID 60 (L): CB 43.107 43.107 40.792 2.315 RESID 60 (L): H 8.005 8.005 8.595 -0.590 RESID 61 (I): N 120.041 120.041 119.651 0.390 RESID 61 (I): HA 3.934 3.934 3.732 0.203 RESID 61 (I): C 176.957 176.957 178.553 -1.596 RESID 61 (I): CA 60.979 60.979 63.552 -2.573 RESID 61 (I): CB 37.229 37.229 36.839 0.390 RESID 61 (I): H 8.847 8.847 8.154 0.693 RESID 62 (L): N 121.236 121.236 121.249 -0.013 RESID 62 (L): HA 3.909 3.909 3.965 -0.056 RESID 62 (L): C 179.562 179.562 178.814 0.748 RESID 62 (L): CA 58.035 58.035 57.855 0.180 RESID 62 (L): CB 40.219 40.219 40.750 -0.531 RESID 62 (L): H 7.944 7.944 8.371 -0.427 RESID 63 (D): N 117.983 117.983 119.404 -1.421 RESID 63 (D): HA 4.458 4.458 4.410 0.048 RESID 63 (D): C 178.858 178.858 177.540 1.318 RESID 63 (D): CA 56.964 56.964 56.953 0.011 RESID 63 (D): CB 40.822 40.822 40.737 0.085 RESID 63 (D): H 7.844 7.844 8.370 -0.526 RESID 64 (A): N 122.425 122.425 120.712 1.713 RESID 64 (A): HA 4.086 4.086 4.221 -0.135 RESID 64 (A): C 179.354 179.354 178.314 1.040 RESID 64 (A): CA 54.396 54.396 53.679 0.716 RESID 64 (A): CB 17.785 17.785 19.149 -1.364 RESID 64 (A): H 7.869 7.869 7.564 0.305 RESID 65 (L): N 116.489 116.489 115.879 0.610 RESID 65 (L): HA 4.222 4.222 4.324 -0.102 RESID 65 (L): C 176.661 176.661 177.072 -0.411 RESID 65 (L): CA 54.642 54.642 55.201 -0.559 RESID 65 (L): CB 41.957 41.957 42.897 -0.940 RESID 65 (L): H 7.669 7.669 7.300 0.369 RESID 66 (K): N 118.229 118.229 115.349 2.880 RESID 66 (K): HA 4.058 4.058 3.960 0.098 RESID 66 (K): C 176.651 176.651 176.237 0.414 RESID 66 (K): CA 57.100 57.100 57.284 -0.184 RESID 66 (K): CB 30.249 30.249 29.218 1.031 RESID 66 (K): H 7.806 7.806 8.313 -0.507 RESID 67 (K): N 119.380 119.380 118.619 0.761 RESID 67 (K): HA 4.278 4.278 4.101 0.177 RESID 67 (K): C 176.163 176.163 176.424 -0.261 RESID 67 (K): CA 55.658 55.658 58.738 -3.080 RESID 67 (K): CB 33.462 33.462 33.004 0.458 RESID 67 (K): H 8.249 8.249 7.839 0.410 RESID 68 (D): N 120.812 120.812 115.375 5.437 RESID 68 (D): HA 4.601 4.601 4.641 -0.040 RESID 68 (D): C 177.001 177.001 175.402 1.599 RESID 68 (D): CA 54.192 54.192 53.869 0.323 RESID 68 (D): CB 41.383 41.383 42.606 -1.223 RESID 68 (D): H 8.350 8.350 7.914 0.436 RESID 69 (S): N 119.061 119.061 117.966 1.095 RESID 69 (S): HA 4.199 4.199 4.445 -0.246 RESID 69 (S): C 175.643 175.643 175.976 -0.333 RESID 69 (S): CA 59.636 59.636 59.389 0.247 RESID 69 (S): CB 63.237 63.237 63.638 -0.401 RESID 69 (S): H 8.608 8.608 8.615 -0.007 RESID 70 (S): N 118.325 118.325 118.293 0.032 RESID 70 (S): HA 4.335 4.335 4.237 0.098 RESID 70 (S): C 175.275 175.275 176.199 -0.924 RESID 70 (S): CA 59.700 59.700 62.192 -2.492 RESID 70 (S): CB 63.243 63.243 63.295 -0.052 RESID 70 (S): H 8.514 8.514 9.009 -0.495 RESID 71 (R): N 121.317 121.317 120.198 1.119 RESID 71 (R): HA 4.231 4.231 4.200 0.031 RESID 71 (R): C 176.223 176.223 178.457 -2.234 RESID 71 (R): CA 56.368 56.368 58.012 -1.644 RESID 71 (R): CB 30.148 30.148 29.177 0.971 RESID 71 (R): H 7.965 7.965 8.070 -0.105 RESID 72 (H): N 118.894 118.894 120.036 -1.142 RESID 72 (H): HA 4.663 4.663 4.345 0.318 RESID 72 (H): C 175.122 175.122 176.387 -1.265 RESID 72 (H): CA 55.935 55.935 59.471 -3.536 RESID 72 (H): CB 29.974 29.974 29.695 0.279 RESID 72 (H): H 8.036 8.036 7.920 0.116 RESID 73 (S): N 116.302 116.302 112.469 3.833 RESID 73 (S): HA 4.313 4.313 4.255 0.058 RESID 73 (S): C 174.559 174.559 174.388 0.171 RESID 73 (S): CA 59.297 59.297 59.711 -0.414 RESID 73 (S): CB 63.522 63.522 63.496 0.026 RESID 73 (S): H 8.029 8.029 7.773 0.256 RESID 74 (K): N 122.545 122.545 120.489 2.056 RESID 74 (K): HA 4.336 4.336 4.424 -0.088 RESID 74 (K): C 175.929 175.929 175.558 0.371 RESID 74 (K): CA 55.918 55.918 54.572 1.346 RESID 74 (K): CB 32.143 32.143 32.601 -0.458 RESID 74 (K): H 8.394 8.394 7.564 0.830 RESID 75 (L): N 123.393 123.393 122.486 0.907 RESID 75 (L): HA 4.402 4.402 4.452 -0.050 RESID 75 (L): C 176.575 176.575 176.932 -0.357 RESID 75 (L): CA 54.697 54.697 55.136 -0.439 RESID 75 (L): CB 43.481 43.481 42.193 1.288 RESID 75 (L): H 7.943 7.943 7.260 0.683 RESID 76 (E): N 123.357 123.357 124.658 -1.301 RESID 76 (E): HA 4.551 4.551 4.462 0.089 RESID 76 (E): C 177.445 177.445 176.904 0.541 RESID 76 (E): CA 54.962 54.962 55.050 -0.088 RESID 76 (E): CB 31.245 31.245 31.116 0.129 RESID 76 (E): H 9.136 9.136 8.399 0.737 RESID 77 (K): N 122.655 122.655 122.166 0.489 RESID 77 (K): HA 3.830 3.830 3.928 -0.098 RESID 77 (K): C 177.908 177.908 178.442 -0.534 RESID 77 (K): CA 61.105 61.105 60.424 0.681 RESID 77 (K): CB 32.423 32.423 32.263 0.160 RESID 77 (K): H 8.858 8.858 8.740 0.118 RESID 78 (A): N 118.008 118.008 118.166 -0.158 RESID 78 (A): HA 3.892 3.892 4.189 -0.297 RESID 78 (A): C 179.758 179.758 179.702 0.056 RESID 78 (A): CA 55.456 55.456 54.624 0.832 RESID 78 (A): CB 17.839 17.839 17.968 -0.129 RESID 78 (A): H 9.131 9.131 8.392 0.739 RESID 79 (D): N 114.744 114.744 119.630 -4.886 RESID 79 (D): HA 4.346 4.346 4.539 -0.193 RESID 79 (D): C 178.104 178.104 178.286 -0.182 RESID 79 (D): CA 57.088 57.088 56.515 0.573 RESID 79 (D): CB 41.728 41.728 41.109 0.619 RESID 79 (D): H 7.052 7.052 7.765 -0.713 RESID 80 (I): N 119.398 119.398 120.895 -1.497 RESID 80 (I): HA 3.592 3.592 3.697 -0.105 RESID 80 (I): C 179.567 179.567 178.199 1.368 RESID 80 (I): CA 64.201 64.201 65.669 -1.469 RESID 80 (I): CB 37.514 37.514 38.082 -0.568 RESID 80 (I): H 7.983 7.983 8.249 -0.266 RESID 81 (L): N 120.930 120.930 120.405 0.525 RESID 81 (L): HA 3.931 3.931 3.854 0.077 RESID 81 (L): C 178.312 178.312 178.755 -0.443 RESID 81 (L): CA 58.588 58.588 58.960 -0.372 RESID 81 (L): CB 41.727 41.727 41.165 0.562 RESID 81 (L): H 8.171 8.171 8.377 -0.206 RESID 82 (E): N 119.314 119.314 118.635 0.679 RESID 82 (E): HA 3.917 3.917 3.976 -0.059 RESID 82 (E): C 180.151 180.151 178.866 1.285 RESID 82 (E): CA 59.864 59.864 59.192 0.672 RESID 82 (E): CB 29.364 29.364 29.582 -0.218 RESID 82 (E): H 7.984 7.984 7.689 0.295 RESID 83 (M): N 118.669 118.669 119.791 -1.122 RESID 83 (M): HA 4.033 4.033 4.143 -0.110 RESID 83 (M): C 178.488 178.488 178.393 0.095 RESID 83 (M): CA 59.083 59.083 59.371 -0.288 RESID 83 (M): CB 33.883 33.883 32.552 1.331 RESID 83 (M): H 8.639 8.639 7.691 0.948 RESID 84 (T): N 118.733 118.733 116.894 1.839 RESID 84 (T): HA 3.853 3.853 4.007 -0.154 RESID 84 (T): C 175.659 175.659 176.580 -0.921 RESID 84 (T): CA 68.029 68.029 66.914 1.115 RESID 84 (T): CB 67.595 67.595 68.826 -1.230 RESID 84 (T): H 7.946 7.946 8.117 -0.171 RESID 85 (V): N 122.083 122.083 121.428 0.655 RESID 85 (V): HA 3.311 3.311 3.670 -0.359 RESID 85 (V): C 177.078 177.078 177.799 -0.721 RESID 85 (V): CA 67.381 67.381 66.311 1.070 RESID 85 (V): CB 32.168 32.168 30.961 1.207 RESID 85 (V): H 8.089 8.089 7.748 0.341 RESID 86 (K): N 117.409 117.409 119.269 -1.860 RESID 86 (K): HA 3.835 3.835 3.980 -0.145 RESID 86 (K): C 178.617 178.617 179.076 -0.459 RESID 86 (K): CA 60.014 60.014 59.836 0.179 RESID 86 (K): CB 32.336 32.336 32.133 0.203 RESID 86 (K): H 7.785 7.785 8.649 -0.864 RESID 87 (H): N 118.731 118.731 119.925 -1.194 RESID 87 (H): HA 4.513 4.513 4.429 0.084 RESID 87 (H): C 177.356 177.356 177.157 0.199 RESID 87 (H): CA 59.368 59.368 58.790 0.578 RESID 87 (H): CB 32.047 32.047 29.909 2.138 RESID 87 (H): H 8.055 8.055 8.088 -0.033 RESID 88 (L): N 117.189 117.189 120.425 -3.236 RESID 88 (L): C 180.158 180.158 178.803 1.355 RESID 88 (L): CA 57.927 57.927 57.513 0.414 RESID 88 (L): CB 41.748 41.748 41.074 0.674 RESID 88 (L): H 8.450 8.450 7.911 0.539 RESID 89 (R): N 119.542 119.542 119.503 0.039 RESID 89 (R): HA 3.901 3.901 3.969 -0.068 RESID 89 (R): C 178.875 178.875 178.778 0.097 RESID 89 (R): CA 59.667 59.667 58.440 1.228 RESID 89 (R): CB 29.542 29.542 28.965 0.577 RESID 89 (R): H 8.616 8.616 8.206 0.410 RESID 90 (N): N 118.676 118.676 119.063 -0.387 RESID 90 (N): HA 4.478 4.478 4.466 0.012 RESID 90 (N): C 177.824 177.824 177.878 -0.054 RESID 90 (N): CA 55.393 55.393 55.892 -0.499 RESID 90 (N): CB 37.874 37.874 38.094 -0.220 RESID 90 (N): H 7.935 7.935 7.973 -0.038 RESID 91 (L): N 119.885 119.885 120.245 -0.360 RESID 91 (L): HA 4.045 4.045 3.945 0.100 RESID 91 (L): C 178.707 178.707 179.653 -0.946 RESID 91 (L): CA 56.705 56.705 57.839 -1.134 RESID 91 (L): CB 41.918 41.918 41.535 0.383 RESID 91 (L): H 7.890 7.890 8.267 -0.377 RESID 92 (Q): N 118.288 118.288 118.186 0.102 RESID 92 (Q): HA 4.149 4.149 4.061 0.088 RESID 92 (Q): C 176.562 176.562 177.981 -1.419 RESID 92 (Q): CA 57.055 57.055 58.561 -1.506 RESID 92 (Q): CB 28.937 28.937 28.565 0.372 RESID 92 (Q): H 7.683 7.683 8.113 -0.430 RESID 93 (R): N 119.664 119.664 114.871 4.793 RESID 93 (R): HA 4.238 4.238 4.581 -0.343 RESID 93 (R): C 175.928 175.928 176.434 -0.506 RESID 93 (R): CA 56.467 56.467 55.620 0.847 RESID 93 (R): CB 30.459 30.459 29.546 0.913 RESID 93 (R): H 7.786 7.786 7.746 0.040 RESID 94 (A): N 124.562 124.562 123.756 0.806 RESID 94 (A): HA 4.308 4.308 4.231 0.077 RESID 94 (A): C 176.753 176.753 176.807 -0.054 RESID 94 (A): CA 52.465 52.465 53.279 -0.814 RESID 94 (A): CB 19.023 19.023 19.172 -0.149 RESID 94 (A): H 8.017 8.017 7.841 0.176 N HA C CA CB H RESID 28 (P): ----- -0.172 0.588 -0.377 0.010 ----- RESID 29 (K): 3.559 -0.234 0.618 1.437 -2.066 1.142 RESID 30 (T): 3.422 0.227 0.372 -1.257 1.503 -0.485 RESID 31 (A): 4.270 -0.461 1.347 0.833 -0.929 0.138 RESID 32 (S): -1.011 -0.069 -0.297 -1.253 1.311 0.372 RESID 33 (E): -0.731 0.248 0.544 -1.618 1.375 -0.480 RESID 34 (H): 3.267 0.116 -0.211 -0.728 -0.567 0.785 RESID 35 (R): 1.686 0.132 1.039 -0.580 1.032 0.870 RESID 36 (K): -2.428 -0.190 1.310 0.545 -0.916 0.246 RESID 37 (S): -5.210 -0.204 0.387 0.148 0.361 -0.113 RESID 38 (S): -1.043 -0.176 0.739 0.103 -2.053 0.414 RESID 39 (K): 0.026 -0.239 -0.840 3.039 -0.842 -0.075 RESID 40 (P): ----- 0.055 -0.626 -0.823 -0.398 ----- RESID 41 (I): 2.438 0.074 -0.042 -1.904 0.075 0.136 RESID 42 (M): 4.557 0.087 -0.526 -0.728 0.996 0.368 RESID 43 (E): 2.148 0.200 -1.063 -1.385 0.679 -0.354 RESID 44 (K): 0.525 -0.010 -0.307 0.298 0.232 0.500 RESID 45 (R): 1.599 0.226 -0.738 -1.485 -0.317 0.184 RESID 46 (R): 1.759 -0.098 -0.423 0.181 0.036 -0.253 RESID 47 (R): -0.905 -0.079 -0.183 -0.831 -0.411 -0.121 RESID 48 (A): -0.282 0.197 0.525 -0.439 -0.028 -0.303 RESID 49 (R): 0.859 ----- 0.258 0.040 0.869 0.208 RESID 50 (I): 0.125 0.116 -0.528 -0.307 0.723 -0.413 RESID 51 (N): -0.056 -0.032 0.543 0.042 -0.133 -0.113 RESID 52 (E): 0.288 0.217 0.127 -0.508 -0.419 -0.359 RESID 53 (S): 0.345 ----- -0.299 0.848 ----- 0.030 RESID 54 (L): -0.813 -0.058 0.866 0.188 -0.298 0.104 RESID 55 (S): -0.484 0.128 0.707 -0.598 -0.546 -0.631 RESID 56 (Q): -0.061 -0.071 0.668 0.285 0.345 0.076 RESID 57 (L): -2.189 0.041 -0.976 -0.431 -0.571 0.435 RESID 58 (K): 1.352 ----- -2.209 1.411 0.083 -0.124 RESID 59 (T): -5.615 -0.270 -0.277 -0.057 0.144 -0.304 RESID 60 (L): -1.543 0.002 0.722 0.163 2.315 -0.590 RESID 61 (I): 0.390 0.203 -1.596 -2.573 0.390 0.693 RESID 62 (L): -0.013 -0.056 0.748 0.180 -0.531 -0.427 RESID 63 (D): -1.421 0.048 1.318 0.011 0.085 -0.526 RESID 64 (A): 1.713 -0.135 1.040 0.716 -1.364 0.305 RESID 65 (L): 0.610 -0.102 -0.411 -0.559 -0.940 0.369 RESID 66 (K): 2.880 0.098 0.414 -0.184 1.031 -0.507 RESID 67 (K): 0.761 0.177 -0.261 -3.080 0.458 0.410 RESID 68 (D): 5.437 -0.040 1.599 0.323 -1.223 0.436 RESID 69 (S): 1.095 -0.246 -0.333 0.247 -0.401 -0.007 RESID 70 (S): 0.032 0.098 -0.924 -2.492 -0.052 -0.495 RESID 71 (R): 1.119 0.031 -2.234 -1.644 0.971 -0.105 RESID 72 (H): -1.142 0.318 -1.265 -3.536 0.279 0.116 RESID 73 (S): 3.833 0.058 0.171 -0.414 0.026 0.256 RESID 74 (K): 2.056 -0.088 0.371 1.346 -0.458 0.830 RESID 75 (L): 0.907 -0.050 -0.357 -0.439 1.288 0.683 RESID 76 (E): -1.301 0.089 0.541 -0.088 0.129 0.737 RESID 77 (K): 0.489 -0.098 -0.534 0.681 0.160 0.118 RESID 78 (A): -0.158 -0.297 0.056 0.832 -0.129 0.739 RESID 79 (D): -4.886 -0.193 -0.182 0.573 0.619 -0.713 RESID 80 (I): -1.497 -0.105 1.368 -1.469 -0.568 -0.266 RESID 81 (L): 0.525 0.077 -0.443 -0.372 0.562 -0.206 RESID 82 (E): 0.679 -0.059 1.285 0.672 -0.218 0.295 RESID 83 (M): -1.122 -0.110 0.095 -0.288 1.331 0.948 RESID 84 (T): 1.839 -0.154 -0.921 1.115 -1.230 -0.171 RESID 85 (V): 0.655 -0.359 -0.721 1.070 1.207 0.341 RESID 86 (K): -1.860 -0.145 -0.459 0.179 0.203 -0.864 RESID 87 (H): -1.194 0.084 0.199 0.578 2.138 -0.033 RESID 88 (L): -3.236 ----- 1.355 0.414 0.674 0.539 RESID 89 (R): 0.039 -0.068 0.097 1.228 0.577 0.410 RESID 90 (N): -0.387 0.012 -0.054 -0.499 -0.220 -0.038 RESID 91 (L): -0.360 0.100 -0.946 -1.134 0.383 -0.377 RESID 92 (Q): 0.102 0.088 -1.419 -1.506 0.372 -0.430 RESID 93 (R): 4.793 -0.343 -0.506 0.847 0.913 0.040 RESID 94 (A): 0.806 0.077 -0.054 -0.814 -0.149 0.176 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 65 Average Difference: -0.339 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 64 Average Difference: 0.025 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: 0.017 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 68 Average Difference: 0.244 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 67 Average Difference: -0.097 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 65 Average Difference: -0.070 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.816 -0.190 RESID 27 (K): CA 54.410 54.410 54.917 -0.507 RESID 27 (K): CB 32.346 32.346 33.365 -1.019 RESID 28 (P): HA 4.402 4.402 4.605 -0.203 RESID 28 (P): C 176.815 176.815 175.843 0.972 RESID 28 (P): CA 62.876 62.876 62.691 0.185 RESID 28 (P): CB 32.162 32.162 33.170 -1.008 RESID 29 (K): N 122.449 122.449 121.851 0.598 RESID 29 (K): HA 4.297 4.297 4.428 -0.131 RESID 29 (K): C 176.961 176.961 176.569 0.392 RESID 29 (K): CA 56.463 56.463 56.710 -0.247 RESID 29 (K): CB 32.816 32.816 33.483 -0.666 RESID 29 (K): H 8.586 8.586 8.668 -0.082 RESID 30 (T): N 115.695 115.695 116.459 -0.764 RESID 30 (T): HA 4.293 4.293 4.559 -0.266 RESID 30 (T): C 174.354 174.354 173.033 1.321 RESID 30 (T): CA 61.555 61.555 61.883 -0.328 RESID 30 (T): CB 69.949 69.949 69.390 0.559 RESID 30 (T): H 8.219 8.219 8.081 0.138 RESID 31 (A): N 125.923 125.923 124.855 1.068 RESID 31 (A): HA 4.312 4.312 4.598 -0.286 RESID 31 (A): C 178.014 178.014 177.769 0.245 RESID 31 (A): CA 52.781 52.781 51.217 1.564 RESID 31 (A): CB 19.125 19.125 18.710 0.415 RESID 31 (A): H 8.505 8.505 7.673 0.832 RESID 32 (S): N 115.249 115.249 119.335 -4.086 RESID 32 (S): HA 4.338 4.338 4.300 0.038 RESID 32 (S): C 174.783 174.783 175.777 -0.994 RESID 32 (S): CA 58.633 58.633 59.332 -0.699 RESID 32 (S): CB 63.475 63.475 63.790 -0.315 RESID 32 (S): H 8.365 8.365 8.332 0.033 RESID 33 (E): N 122.748 122.748 119.358 3.390 RESID 33 (E): HA 4.205 4.205 3.828 0.377 RESID 33 (E): C 176.411 176.411 177.329 -0.918 RESID 33 (E): CA 56.678 56.678 59.047 -2.369 RESID 33 (E): CB 30.241 30.241 27.980 2.261 RESID 33 (E): H 8.390 8.390 8.657 -0.267 RESID 34 (H): N 120.453 120.453 119.917 0.536 RESID 34 (H): HA 4.605 4.605 4.477 0.128 RESID 34 (H): C 175.167 175.167 174.466 0.701 RESID 34 (H): CA 56.035 56.035 58.106 -2.071 RESID 34 (H): CB 29.938 29.938 30.774 -0.836 RESID 34 (H): H 8.431 8.431 8.054 0.377 RESID 35 (R): N 122.797 122.797 118.555 4.242 RESID 35 (R): HA 4.261 4.261 4.489 -0.228 RESID 35 (R): C 176.411 176.411 175.406 1.005 RESID 35 (R): CA 56.306 56.306 56.571 -0.265 RESID 35 (R): CB 30.587 30.587 30.859 -0.272 RESID 35 (R): H 8.419 8.419 7.990 0.429 RESID 36 (K): N 122.974 122.974 122.850 0.124 RESID 36 (K): HA 4.288 4.288 4.517 -0.229 RESID 36 (K): C 176.738 176.738 176.665 0.073 RESID 36 (K): CA 56.514 56.514 55.618 0.896 RESID 36 (K): CB 32.857 32.857 33.279 -0.423 RESID 36 (K): H 8.482 8.482 8.450 0.032 RESID 37 (S): N 117.137 117.137 114.411 2.726 RESID 37 (S): HA 4.469 4.469 4.218 0.251 RESID 37 (S): C 174.495 174.495 174.411 0.084 RESID 37 (S): CA 58.115 58.115 60.351 -2.236 RESID 37 (S): CB 63.627 63.627 62.493 1.133 RESID 37 (S): H 8.410 8.410 8.808 -0.398 RESID 38 (S): N 118.622 118.622 116.638 1.984 RESID 38 (S): HA 4.467 4.467 4.532 -0.065 RESID 38 (S): C 174.332 174.332 174.206 0.126 RESID 38 (S): CA 58.187 58.187 58.635 -0.448 RESID 38 (S): CB 63.703 63.703 63.864 -0.161 RESID 38 (S): H 8.456 8.456 7.795 0.661 RESID 39 (K): N 124.176 124.176 123.189 0.987 RESID 39 (K): HA 4.478 4.478 4.604 -0.126 RESID 39 (K): C 174.904 174.904 175.807 -0.903 RESID 39 (K): CA 56.707 56.707 54.023 2.684 RESID 39 (K): CB 31.595 31.595 32.556 -0.961 RESID 39 (K): H 8.489 8.489 7.873 0.616 RESID 40 (P): HA 4.401 4.401 4.302 0.099 RESID 40 (P): C 178.173 178.173 178.856 -0.683 RESID 40 (P): CA 64.315 64.315 65.360 -1.045 RESID 40 (P): CB 31.675 31.675 31.865 -0.190 RESID 41 (I): N 120.414 120.414 117.444 2.970 RESID 41 (I): HA 3.967 3.967 3.890 0.077 RESID 41 (I): C 177.393 177.393 177.327 0.066 RESID 41 (I): CA 62.575 62.575 64.619 -2.044 RESID 41 (I): CB 37.900 37.900 37.903 -0.003 RESID 41 (I): H 8.011 8.011 7.947 0.064 RESID 42 (M): N 122.411 122.411 117.907 4.504 RESID 42 (M): HA 4.330 4.330 4.287 0.043 RESID 42 (M): C 178.050 178.050 178.648 -0.598 RESID 42 (M): CA 56.959 56.959 57.727 -0.768 RESID 42 (M): CB 32.024 32.024 31.164 0.860 RESID 42 (M): H 8.335 8.335 7.917 0.418 RESID 43 (E): N 121.832 121.832 119.661 2.171 RESID 43 (E): HA 4.193 4.193 4.023 0.170 RESID 43 (E): C 177.835 177.835 178.688 -0.853 RESID 43 (E): CA 58.157 58.157 59.339 -1.182 RESID 43 (E): CB 29.543 29.543 28.898 0.645 RESID 43 (E): H 8.397 8.397 8.770 -0.373 RESID 44 (K): N 121.347 121.347 121.082 0.265 RESID 44 (K): HA 4.083 4.083 3.998 0.085 RESID 44 (K): C 178.745 178.745 178.990 -0.245 RESID 44 (K): CA 58.846 58.846 59.458 -0.612 RESID 44 (K): CB 32.493 32.493 32.397 0.096 RESID 44 (K): H 8.124 8.124 7.985 0.139 RESID 45 (R): N 120.603 120.603 118.312 2.291 RESID 45 (R): HA 4.247 4.247 4.008 0.239 RESID 45 (R): C 178.025 178.025 178.871 -0.846 RESID 45 (R): CA 58.201 58.201 59.564 -1.363 RESID 45 (R): CB 29.888 29.888 30.092 -0.204 RESID 45 (R): H 8.219 8.219 8.148 0.071 RESID 46 (R): N 121.714 121.714 120.080 1.634 RESID 46 (R): HA 3.908 3.908 4.035 -0.127 RESID 46 (R): C 177.855 177.855 178.234 -0.379 RESID 46 (R): CA 59.726 59.726 59.401 0.325 RESID 46 (R): CB 30.215 30.215 30.171 0.044 RESID 46 (R): H 8.245 8.245 8.041 0.204 RESID 47 (R): N 118.469 118.469 119.488 -1.019 RESID 47 (R): HA 3.961 3.961 4.027 -0.066 RESID 47 (R): C 177.899 177.899 178.150 -0.251 RESID 47 (R): CA 58.541 58.541 59.368 -0.827 RESID 47 (R): CB 29.704 29.704 30.142 -0.438 RESID 47 (R): H 8.233 8.233 8.303 -0.070 RESID 48 (A): N 121.720 121.720 121.549 0.171 RESID 48 (A): HA 4.205 4.205 3.982 0.223 RESID 48 (A): C 180.284 180.284 179.479 0.805 RESID 48 (A): CA 54.815 54.815 55.332 -0.517 RESID 48 (A): CB 18.025 18.025 18.337 -0.312 RESID 48 (A): H 7.962 7.962 8.420 -0.458 RESID 49 (R): N 119.603 119.603 118.789 0.814 RESID 49 (R): C 179.589 179.589 178.889 0.700 RESID 49 (R): CA 59.291 59.291 59.291 -0.000 RESID 49 (R): CB 30.993 30.993 30.142 0.851 RESID 49 (R): H 8.103 8.103 7.591 0.512 RESID 50 (I): N 121.545 121.545 120.838 0.707 RESID 50 (I): HA 3.662 3.662 3.532 0.130 RESID 50 (I): C 177.372 177.372 177.911 -0.539 RESID 50 (I): CA 65.302 65.302 65.533 -0.231 RESID 50 (I): CB 38.216 38.216 37.462 0.754 RESID 50 (I): H 8.145 8.145 8.469 -0.324 RESID 51 (N): N 117.894 117.894 118.037 -0.143 RESID 51 (N): HA 4.407 4.407 4.453 -0.046 RESID 51 (N): C 178.725 178.725 178.278 0.447 RESID 51 (N): CA 56.205 56.205 56.058 0.147 RESID 51 (N): CB 37.594 37.594 37.803 -0.209 RESID 51 (N): H 8.431 8.431 8.258 0.173 RESID 52 (E): N 121.612 121.612 120.325 1.287 RESID 52 (E): HA 4.205 4.205 4.106 0.099 RESID 52 (E): C 179.243 179.243 179.078 0.165 RESID 52 (E): CA 59.291 59.291 59.111 0.180 RESID 52 (E): CB 29.101 29.101 29.094 0.007 RESID 52 (E): H 8.299 8.299 8.387 -0.088 RESID 53 (S): N 116.604 116.604 116.052 0.552 RESID 53 (S): C 176.283 176.283 176.691 -0.408 RESID 53 (S): CA 63.032 63.032 61.195 1.837 RESID 53 (S): H 8.254 8.254 8.125 0.129 RESID 54 (L): N 121.925 121.925 122.468 -0.543 RESID 54 (L): HA 3.962 3.962 3.975 -0.013 RESID 54 (L): C 178.897 178.897 178.379 0.518 RESID 54 (L): CA 58.116 58.116 57.945 0.171 RESID 54 (L): CB 41.576 41.576 42.007 -0.430 RESID 54 (L): H 8.693 8.693 8.551 0.142 RESID 55 (S): N 114.515 114.515 114.990 -0.475 RESID 55 (S): HA 4.181 4.181 4.090 0.091 RESID 55 (S): C 177.381 177.381 176.496 0.885 RESID 55 (S): CA 61.568 61.568 62.636 -1.068 RESID 55 (S): CB 62.527 62.527 63.037 -0.510 RESID 55 (S): H 7.823 7.823 8.280 -0.457 RESID 56 (Q): N 120.605 120.605 121.844 -1.239 RESID 56 (Q): HA 4.087 4.087 4.167 -0.080 RESID 56 (Q): C 178.904 178.904 177.827 1.077 RESID 56 (Q): CA 58.679 58.679 58.284 0.395 RESID 56 (Q): CB 28.669 28.669 28.431 0.238 RESID 56 (Q): H 7.886 7.886 7.701 0.185 RESID 57 (L): N 120.488 120.488 123.205 -2.717 RESID 57 (L): HA 3.953 3.953 3.952 0.001 RESID 57 (L): C 177.406 177.406 178.225 -0.819 RESID 57 (L): CA 57.957 57.957 58.270 -0.313 RESID 57 (L): CB 41.486 41.486 41.543 -0.057 RESID 57 (L): H 8.845 8.845 8.626 0.219 RESID 58 (K): N 118.053 118.053 115.845 2.208 RESID 58 (K): C 176.891 176.891 179.212 -2.321 RESID 58 (K): CA 60.535 60.535 59.278 1.257 RESID 58 (K): CB 31.903 31.903 31.830 0.073 RESID 58 (K): H 8.145 8.145 8.177 -0.032 RESID 59 (T): N 112.948 112.948 118.315 -5.367 RESID 59 (T): HA 3.812 3.812 4.152 -0.340 RESID 59 (T): C 176.273 176.273 176.568 -0.295 RESID 59 (T): CA 66.367 66.367 67.117 -0.750 RESID 59 (T): CB 68.902 68.902 68.676 0.226 RESID 59 (T): H 7.393 7.393 7.596 -0.203 RESID 60 (L): N 120.435 120.435 121.236 -0.801 RESID 60 (L): HA 4.066 4.066 4.053 0.013 RESID 60 (L): C 179.994 179.994 179.040 0.954 RESID 60 (L): CA 58.096 58.096 57.784 0.312 RESID 60 (L): CB 43.107 43.107 41.455 1.652 RESID 60 (L): H 8.005 8.005 8.358 -0.353 RESID 61 (I): N 120.041 120.041 119.656 0.385 RESID 61 (I): HA 3.934 3.934 3.930 0.004 RESID 61 (I): C 176.957 176.957 178.579 -1.622 RESID 61 (I): CA 60.979 60.979 63.734 -2.755 RESID 61 (I): CB 37.229 37.229 36.925 0.304 RESID 61 (I): H 8.847 8.847 7.819 1.028 RESID 62 (L): N 121.236 121.236 121.043 0.193 RESID 62 (L): HA 3.909 3.909 4.154 -0.245 RESID 62 (L): C 179.562 179.562 178.275 1.287 RESID 62 (L): CA 58.035 58.035 58.227 -0.192 RESID 62 (L): CB 40.219 40.219 42.094 -1.875 RESID 62 (L): H 7.944 7.944 8.224 -0.280 RESID 63 (D): N 117.983 117.983 119.493 -1.510 RESID 63 (D): HA 4.458 4.458 4.378 0.080 RESID 63 (D): C 178.858 178.858 177.255 1.603 RESID 63 (D): CA 56.964 56.964 57.130 -0.166 RESID 63 (D): CB 40.822 40.822 40.936 -0.114 RESID 63 (D): H 7.844 7.844 8.303 -0.459 RESID 64 (A): N 122.425 122.425 120.134 2.291 RESID 64 (A): HA 4.086 4.086 4.207 -0.121 RESID 64 (A): C 179.354 179.354 179.341 0.013 RESID 64 (A): CA 54.396 54.396 54.637 -0.241 RESID 64 (A): CB 17.785 17.785 19.151 -1.366 RESID 64 (A): H 7.869 7.869 7.541 0.328 RESID 65 (L): N 116.489 116.489 115.716 0.773 RESID 65 (L): HA 4.222 4.222 4.257 -0.035 RESID 65 (L): C 176.661 176.661 176.659 0.002 RESID 65 (L): CA 54.642 54.642 55.035 -0.393 RESID 65 (L): CB 41.957 41.957 42.955 -0.998 RESID 65 (L): H 7.669 7.669 7.502 0.167 RESID 66 (K): N 118.229 118.229 116.994 1.235 RESID 66 (K): HA 4.058 4.058 4.024 0.034 RESID 66 (K): C 176.651 176.651 176.293 0.358 RESID 66 (K): CA 57.100 57.100 57.132 -0.032 RESID 66 (K): CB 30.249 30.249 29.511 0.738 RESID 66 (K): H 7.806 7.806 8.231 -0.425 RESID 67 (K): N 119.380 119.380 118.914 0.466 RESID 67 (K): HA 4.278 4.278 4.158 0.120 RESID 67 (K): C 176.163 176.163 176.503 -0.340 RESID 67 (K): CA 55.658 55.658 58.473 -2.815 RESID 67 (K): CB 33.462 33.462 33.226 0.236 RESID 67 (K): H 8.249 8.249 8.406 -0.157 RESID 68 (D): N 120.812 120.812 114.730 6.082 RESID 68 (D): HA 4.601 4.601 4.790 -0.189 RESID 68 (D): C 177.001 177.001 175.233 1.768 RESID 68 (D): CA 54.192 54.192 53.733 0.459 RESID 68 (D): CB 41.383 41.383 43.939 -2.556 RESID 68 (D): H 8.350 8.350 7.763 0.587 RESID 69 (S): N 119.061 119.061 116.675 2.386 RESID 69 (S): HA 4.199 4.199 4.316 -0.117 RESID 69 (S): C 175.643 175.643 176.178 -0.535 RESID 69 (S): CA 59.636 59.636 60.597 -0.961 RESID 69 (S): CB 63.237 63.237 63.541 -0.304 RESID 69 (S): H 8.608 8.608 8.661 -0.053 RESID 70 (S): N 118.325 118.325 118.205 0.120 RESID 70 (S): HA 4.335 4.335 4.289 0.046 RESID 70 (S): C 175.275 175.275 176.409 -1.134 RESID 70 (S): CA 59.700 59.700 61.577 -1.877 RESID 70 (S): CB 63.243 63.243 62.804 0.439 RESID 70 (S): H 8.514 8.514 8.793 -0.279 RESID 71 (R): N 121.317 121.317 119.521 1.796 RESID 71 (R): HA 4.231 4.231 4.306 -0.075 RESID 71 (R): C 176.223 176.223 178.672 -2.449 RESID 71 (R): CA 56.368 56.368 57.994 -1.626 RESID 71 (R): CB 30.148 30.148 29.194 0.955 RESID 71 (R): H 7.965 7.965 8.532 -0.567 RESID 72 (H): N 118.894 118.894 119.324 -0.430 RESID 72 (H): HA 4.663 4.663 4.441 0.222 RESID 72 (H): C 175.122 175.122 176.027 -0.905 RESID 72 (H): CA 55.935 55.935 59.173 -3.238 RESID 72 (H): CB 29.974 29.974 29.912 0.062 RESID 72 (H): H 8.036 8.036 7.789 0.247 RESID 73 (S): N 116.302 116.302 114.714 1.588 RESID 73 (S): HA 4.313 4.313 4.521 -0.208 RESID 73 (S): C 174.559 174.559 174.137 0.422 RESID 73 (S): CA 59.297 59.297 59.839 -0.542 RESID 73 (S): CB 63.522 63.522 62.967 0.555 RESID 73 (S): H 8.029 8.029 7.875 0.154 RESID 74 (K): N 122.545 122.545 121.232 1.313 RESID 74 (K): HA 4.336 4.336 4.469 -0.133 RESID 74 (K): C 175.929 175.929 175.004 0.925 RESID 74 (K): CA 55.918 55.918 54.796 1.122 RESID 74 (K): CB 32.143 32.143 32.517 -0.374 RESID 74 (K): H 8.394 8.394 7.316 1.078 RESID 75 (L): N 123.393 123.393 122.757 0.636 RESID 75 (L): HA 4.402 4.402 4.234 0.168 RESID 75 (L): C 176.575 176.575 176.569 0.006 RESID 75 (L): CA 54.697 54.697 54.808 -0.111 RESID 75 (L): CB 43.481 43.481 41.784 1.697 RESID 75 (L): H 7.943 7.943 7.322 0.621 RESID 76 (E): N 123.357 123.357 123.170 0.187 RESID 76 (E): HA 4.551 4.551 4.392 0.159 RESID 76 (E): C 177.445 177.445 176.945 0.500 RESID 76 (E): CA 54.962 54.962 55.298 -0.336 RESID 76 (E): CB 31.245 31.245 30.637 0.608 RESID 76 (E): H 9.136 9.136 8.357 0.779 RESID 77 (K): N 122.655 122.655 124.627 -1.972 RESID 77 (K): HA 3.830 3.830 3.861 -0.031 RESID 77 (K): C 177.908 177.908 178.241 -0.333 RESID 77 (K): CA 61.105 61.105 60.149 0.956 RESID 77 (K): CB 32.423 32.423 32.309 0.114 RESID 77 (K): H 8.858 8.858 8.918 -0.060 RESID 78 (A): N 118.008 118.008 118.776 -0.768 RESID 78 (A): HA 3.892 3.892 4.182 -0.290 RESID 78 (A): C 179.758 179.758 179.491 0.267 RESID 78 (A): CA 55.456 55.456 54.582 0.874 RESID 78 (A): CB 17.839 17.839 17.843 -0.004 RESID 78 (A): H 9.131 9.131 8.421 0.710 RESID 79 (D): N 114.744 114.744 120.096 -5.352 RESID 79 (D): HA 4.346 4.346 4.463 -0.117 RESID 79 (D): C 178.104 178.104 178.282 -0.178 RESID 79 (D): CA 57.088 57.088 56.829 0.259 RESID 79 (D): CB 41.728 41.728 41.047 0.681 RESID 79 (D): H 7.052 7.052 7.655 -0.603 RESID 80 (I): N 119.398 119.398 120.694 -1.296 RESID 80 (I): HA 3.592 3.592 3.546 0.045 RESID 80 (I): C 179.567 179.567 178.243 1.324 RESID 80 (I): CA 64.201 64.201 65.750 -1.549 RESID 80 (I): CB 37.514 37.514 37.821 -0.307 RESID 80 (I): H 7.983 7.983 8.255 -0.272 RESID 81 (L): N 120.930 120.930 119.887 1.043 RESID 81 (L): HA 3.931 3.931 3.826 0.105 RESID 81 (L): C 178.312 178.312 178.706 -0.394 RESID 81 (L): CA 58.588 58.588 58.828 -0.240 RESID 81 (L): CB 41.727 41.727 41.177 0.550 RESID 81 (L): H 8.171 8.171 8.002 0.169 RESID 82 (E): N 119.314 119.314 119.134 0.180 RESID 82 (E): HA 3.917 3.917 3.907 0.010 RESID 82 (E): C 180.151 180.151 178.928 1.223 RESID 82 (E): CA 59.864 59.864 59.278 0.586 RESID 82 (E): CB 29.364 29.364 29.504 -0.140 RESID 82 (E): H 7.984 7.984 7.748 0.236 RESID 83 (M): N 118.669 118.669 119.330 -0.661 RESID 83 (M): HA 4.033 4.033 4.039 -0.006 RESID 83 (M): C 178.488 178.488 177.848 0.640 RESID 83 (M): CA 59.083 59.083 59.241 -0.158 RESID 83 (M): CB 33.883 33.883 32.435 1.448 RESID 83 (M): H 8.639 8.639 8.125 0.514 RESID 84 (T): N 118.733 118.733 116.973 1.760 RESID 84 (T): HA 3.853 3.853 3.963 -0.110 RESID 84 (T): C 175.659 175.659 176.679 -1.020 RESID 84 (T): CA 68.029 68.029 67.255 0.774 RESID 84 (T): CB 67.595 67.595 68.499 -0.904 RESID 84 (T): H 7.946 7.946 7.874 0.072 RESID 85 (V): N 122.083 122.083 121.537 0.546 RESID 85 (V): HA 3.311 3.311 3.616 -0.305 RESID 85 (V): C 177.078 177.078 177.465 -0.387 RESID 85 (V): CA 67.381 67.381 66.901 0.479 RESID 85 (V): CB 32.168 32.168 31.227 0.940 RESID 85 (V): H 8.089 8.089 8.103 -0.014 RESID 86 (K): N 117.409 117.409 119.640 -2.231 RESID 86 (K): HA 3.835 3.835 4.011 -0.176 RESID 86 (K): C 178.617 178.617 179.265 -0.648 RESID 86 (K): CA 60.014 60.014 59.861 0.152 RESID 86 (K): CB 32.336 32.336 32.207 0.129 RESID 86 (K): H 7.785 7.785 8.370 -0.585 RESID 87 (H): N 118.731 118.731 119.006 -0.275 RESID 87 (H): HA 4.513 4.513 4.327 0.186 RESID 87 (H): C 177.356 177.356 177.630 -0.274 RESID 87 (H): CA 59.368 59.368 58.126 1.242 RESID 87 (H): CB 32.047 32.047 30.055 1.992 RESID 87 (H): H 8.055 8.055 8.176 -0.121 RESID 88 (L): N 117.189 117.189 121.750 -4.561 RESID 88 (L): C 180.158 180.158 178.473 1.685 RESID 88 (L): CA 57.927 57.927 58.186 -0.259 RESID 88 (L): CB 41.748 41.748 41.647 0.102 RESID 88 (L): H 8.450 8.450 8.273 0.177 RESID 89 (R): N 119.542 119.542 118.993 0.549 RESID 89 (R): HA 3.901 3.901 3.918 -0.017 RESID 89 (R): C 178.875 178.875 178.840 0.035 RESID 89 (R): CA 59.667 59.667 59.335 0.332 RESID 89 (R): CB 29.542 29.542 29.330 0.212 RESID 89 (R): H 8.616 8.616 7.911 0.705 RESID 90 (N): N 118.676 118.676 118.262 0.414 RESID 90 (N): HA 4.478 4.478 4.434 0.044 RESID 90 (N): C 177.824 177.824 177.461 0.363 RESID 90 (N): CA 55.393 55.393 55.743 -0.350 RESID 90 (N): CB 37.874 37.874 38.182 -0.308 RESID 90 (N): H 7.935 7.935 7.807 0.128 RESID 91 (L): N 119.885 119.885 118.710 1.175 RESID 91 (L): HA 4.045 4.045 4.188 -0.143 RESID 91 (L): C 178.707 178.707 178.688 0.019 RESID 91 (L): CA 56.705 56.705 56.573 0.132 RESID 91 (L): CB 41.918 41.918 41.735 0.183 RESID 91 (L): H 7.890 7.890 8.351 -0.461 RESID 92 (Q): N 118.288 118.288 118.409 -0.121 RESID 92 (Q): HA 4.149 4.149 4.128 0.021 RESID 92 (Q): C 176.562 176.562 177.993 -1.431 RESID 92 (Q): CA 57.055 57.055 58.503 -1.448 RESID 92 (Q): CB 28.937 28.937 29.173 -0.236 RESID 92 (Q): H 7.683 7.683 8.263 -0.580 RESID 93 (R): N 119.664 119.664 117.154 2.510 RESID 93 (R): HA 4.238 4.238 4.462 -0.224 RESID 93 (R): C 175.928 175.928 176.431 -0.503 RESID 93 (R): CA 56.467 56.467 56.531 -0.064 RESID 93 (R): CB 30.459 30.459 29.197 1.262 RESID 93 (R): H 7.786 7.786 8.095 -0.308 RESID 94 (A): N 124.562 124.562 121.544 3.018 RESID 94 (A): HA 4.308 4.308 4.289 0.019 RESID 94 (A): C 176.753 176.753 176.623 0.130 RESID 94 (A): CA 52.465 52.465 52.852 -0.387 RESID 94 (A): CB 19.023 19.023 18.744 0.279 RESID 94 (A): H 8.017 8.017 8.378 -0.361 N HA C CA CB H RESID 28 (P): ----- -0.203 0.972 0.185 -1.008 ----- RESID 29 (K): 0.598 -0.131 0.392 -0.247 -0.666 -0.082 RESID 30 (T): -0.764 -0.266 1.321 -0.328 0.559 0.138 RESID 31 (A): 1.068 -0.286 0.245 1.564 0.415 0.832 RESID 32 (S): -4.086 0.038 -0.994 -0.699 -0.315 0.033 RESID 33 (E): 3.390 0.377 -0.918 -2.369 2.261 -0.267 RESID 34 (H): 0.536 0.128 0.701 -2.071 -0.836 0.377 RESID 35 (R): 4.242 -0.228 1.005 -0.265 -0.272 0.429 RESID 36 (K): 0.124 -0.229 0.073 0.896 -0.423 0.032 RESID 37 (S): 2.726 0.251 0.084 -2.236 1.133 -0.398 RESID 38 (S): 1.984 -0.065 0.126 -0.448 -0.161 0.661 RESID 39 (K): 0.987 -0.126 -0.903 2.684 -0.961 0.616 RESID 40 (P): ----- 0.099 -0.683 -1.045 -0.190 ----- RESID 41 (I): 2.970 0.077 0.066 -2.044 -0.003 0.064 RESID 42 (M): 4.504 0.043 -0.598 -0.768 0.860 0.418 RESID 43 (E): 2.171 0.170 -0.853 -1.182 0.645 -0.373 RESID 44 (K): 0.265 0.085 -0.245 -0.612 0.096 0.139 RESID 45 (R): 2.291 0.239 -0.846 -1.363 -0.204 0.071 RESID 46 (R): 1.634 -0.127 -0.379 0.325 0.044 0.204 RESID 47 (R): -1.019 -0.066 -0.251 -0.827 -0.438 -0.070 RESID 48 (A): 0.171 0.223 0.805 -0.517 -0.312 -0.458 RESID 49 (R): 0.814 ----- 0.700 -0.000 0.851 0.512 RESID 50 (I): 0.707 0.130 -0.539 -0.231 0.754 -0.324 RESID 51 (N): -0.143 -0.046 0.447 0.147 -0.209 0.173 RESID 52 (E): 1.287 0.099 0.165 0.180 0.007 -0.088 RESID 53 (S): 0.552 ----- -0.408 1.837 ----- 0.129 RESID 54 (L): -0.543 -0.013 0.518 0.171 -0.430 0.142 RESID 55 (S): -0.475 0.091 0.885 -1.068 -0.510 -0.457 RESID 56 (Q): -1.239 -0.080 1.077 0.395 0.238 0.185 RESID 57 (L): -2.717 0.001 -0.819 -0.313 -0.057 0.219 RESID 58 (K): 2.208 ----- -2.321 1.257 0.073 -0.032 RESID 59 (T): -5.367 -0.340 -0.295 -0.750 0.226 -0.203 RESID 60 (L): -0.801 0.013 0.954 0.312 1.652 -0.353 RESID 61 (I): 0.385 0.004 -1.622 -2.755 0.304 1.028 RESID 62 (L): 0.193 -0.245 1.287 -0.192 -1.875 -0.280 RESID 63 (D): -1.510 0.080 1.603 -0.166 -0.114 -0.459 RESID 64 (A): 2.291 -0.121 0.013 -0.241 -1.366 0.328 RESID 65 (L): 0.773 -0.035 0.002 -0.393 -0.998 0.167 RESID 66 (K): 1.235 0.034 0.358 -0.032 0.738 -0.425 RESID 67 (K): 0.466 0.120 -0.340 -2.815 0.236 -0.157 RESID 68 (D): 6.082 -0.189 1.768 0.459 -2.556 0.587 RESID 69 (S): 2.386 -0.117 -0.535 -0.961 -0.304 -0.053 RESID 70 (S): 0.120 0.046 -1.134 -1.877 0.439 -0.279 RESID 71 (R): 1.796 -0.075 -2.449 -1.626 0.955 -0.567 RESID 72 (H): -0.430 0.222 -0.905 -3.238 0.062 0.247 RESID 73 (S): 1.588 -0.208 0.422 -0.542 0.555 0.154 RESID 74 (K): 1.313 -0.133 0.925 1.122 -0.374 1.078 RESID 75 (L): 0.636 0.168 0.006 -0.111 1.697 0.621 RESID 76 (E): 0.187 0.159 0.500 -0.336 0.608 0.779 RESID 77 (K): -1.972 -0.031 -0.333 0.956 0.114 -0.060 RESID 78 (A): -0.768 -0.290 0.267 0.874 -0.004 0.710 RESID 79 (D): -5.352 -0.117 -0.178 0.259 0.681 -0.603 RESID 80 (I): -1.296 0.045 1.324 -1.549 -0.307 -0.272 RESID 81 (L): 1.043 0.105 -0.394 -0.240 0.550 0.169 RESID 82 (E): 0.180 0.010 1.223 0.586 -0.140 0.236 RESID 83 (M): -0.661 -0.006 0.640 -0.158 1.448 0.514 RESID 84 (T): 1.760 -0.110 -1.020 0.774 -0.904 0.072 RESID 85 (V): 0.546 -0.305 -0.387 0.479 0.940 -0.014 RESID 86 (K): -2.231 -0.176 -0.648 0.152 0.129 -0.585 RESID 87 (H): -0.275 0.186 -0.274 1.242 1.992 -0.121 RESID 88 (L): -4.561 ----- 1.685 -0.259 0.102 0.177 RESID 89 (R): 0.549 -0.017 0.035 0.332 0.212 0.705 RESID 90 (N): 0.414 0.044 0.363 -0.350 -0.308 0.128 RESID 91 (L): 1.175 -0.143 0.019 0.132 0.183 -0.461 RESID 92 (Q): -0.121 0.021 -1.431 -1.448 -0.236 -0.580 RESID 93 (R): 2.510 -0.224 -0.503 -0.064 1.262 -0.308 RESID 94 (A): 3.018 0.019 0.130 -0.387 0.279 -0.361 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 65 Average Difference: -0.455 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 64 Average Difference: 0.025 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 67 Average Difference: 0.001 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 68 Average Difference: 0.328 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 67 Average Difference: -0.087 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 65 Average Difference: -0.067 +/- 0.413 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.671 -0.045 RESID 27 (K): CA 54.410 54.410 54.851 -0.441 RESID 27 (K): CB 32.346 32.346 33.562 -1.216 RESID 28 (P): HA 4.402 4.402 4.425 -0.023 RESID 28 (P): C 176.815 176.815 176.142 0.673 RESID 28 (P): CA 62.876 62.876 62.538 0.338 RESID 28 (P): CB 32.162 32.162 30.845 1.317 RESID 29 (K): N 122.449 122.449 118.860 3.589 RESID 29 (K): HA 4.297 4.297 4.019 0.278 RESID 29 (K): C 176.961 176.961 177.248 -0.287 RESID 29 (K): CA 56.463 56.463 57.063 -0.600 RESID 29 (K): CB 32.816 32.816 31.869 0.947 RESID 29 (K): H 8.586 8.586 7.943 0.643 RESID 30 (T): N 115.695 115.695 114.095 1.600 RESID 30 (T): HA 4.293 4.293 3.918 0.375 RESID 30 (T): C 174.354 174.354 174.995 -0.641 RESID 30 (T): CA 61.555 61.555 64.443 -2.888 RESID 30 (T): CB 69.949 69.949 68.362 1.587 RESID 30 (T): H 8.219 8.219 8.864 -0.645 RESID 31 (A): N 125.923 125.923 122.225 3.698 RESID 31 (A): HA 4.312 4.312 3.988 0.324 RESID 31 (A): C 178.014 178.014 176.334 1.680 RESID 31 (A): CA 52.781 52.781 53.633 -0.852 RESID 31 (A): CB 19.125 19.125 18.621 0.504 RESID 31 (A): H 8.505 8.505 8.117 0.388 RESID 32 (S): N 115.249 115.249 114.623 0.626 RESID 32 (S): HA 4.338 4.338 4.686 -0.348 RESID 32 (S): C 174.783 174.783 174.007 0.776 RESID 32 (S): CA 58.633 58.633 57.706 0.927 RESID 32 (S): CB 63.475 63.475 65.832 -2.357 RESID 32 (S): H 8.365 8.365 7.819 0.546 RESID 33 (E): N 122.748 122.748 123.075 -0.327 RESID 33 (E): HA 4.205 4.205 4.441 -0.236 RESID 33 (E): C 176.411 176.411 176.012 0.399 RESID 33 (E): CA 56.678 56.678 56.309 0.369 RESID 33 (E): CB 30.241 30.241 30.319 -0.078 RESID 33 (E): H 8.390 8.390 8.725 -0.335 RESID 34 (H): N 120.453 120.453 118.362 2.091 RESID 34 (H): HA 4.605 4.605 4.682 -0.077 RESID 34 (H): C 175.167 175.167 175.709 -0.542 RESID 34 (H): CA 56.035 56.035 54.757 1.278 RESID 34 (H): CB 29.938 29.938 32.548 -2.610 RESID 34 (H): H 8.431 8.431 7.629 0.802 RESID 35 (R): N 122.797 122.797 118.801 3.996 RESID 35 (R): HA 4.261 4.261 4.153 0.108 RESID 35 (R): C 176.411 176.411 176.443 -0.032 RESID 35 (R): CA 56.306 56.306 57.621 -1.315 RESID 35 (R): CB 30.587 30.587 30.485 0.102 RESID 35 (R): H 8.419 8.419 8.009 0.410 RESID 36 (K): N 122.974 122.974 118.318 4.656 RESID 36 (K): HA 4.288 4.288 4.554 -0.266 RESID 36 (K): C 176.738 176.738 174.166 2.572 RESID 36 (K): CA 56.514 56.514 56.764 -0.250 RESID 36 (K): CB 32.857 32.857 35.149 -2.292 RESID 36 (K): H 8.482 8.482 7.492 0.990 RESID 37 (S): N 117.137 117.137 118.583 -1.446 RESID 37 (S): HA 4.469 4.469 4.858 -0.389 RESID 37 (S): C 174.495 174.495 172.594 1.901 RESID 37 (S): CA 58.115 58.115 57.322 0.793 RESID 37 (S): CB 63.627 63.627 64.495 -0.868 RESID 37 (S): H 8.410 8.410 8.612 -0.202 RESID 38 (S): N 118.622 118.622 116.533 2.089 RESID 38 (S): HA 4.467 4.467 4.598 -0.131 RESID 38 (S): C 174.332 174.332 175.027 -0.695 RESID 38 (S): CA 58.187 58.187 58.903 -0.716 RESID 38 (S): CB 63.703 63.703 63.992 -0.289 RESID 38 (S): H 8.456 8.456 8.749 -0.293 RESID 39 (K): N 124.176 124.176 121.847 2.329 RESID 39 (K): HA 4.478 4.478 4.630 -0.152 RESID 39 (K): C 174.904 174.904 174.982 -0.078 RESID 39 (K): CA 56.707 56.707 53.186 3.521 RESID 39 (K): CB 31.595 31.595 31.222 0.373 RESID 39 (K): H 8.489 8.489 7.843 0.646 RESID 40 (P): HA 4.401 4.401 4.413 -0.012 RESID 40 (P): C 178.173 178.173 178.240 -0.067 RESID 40 (P): CA 64.315 64.315 64.346 -0.030 RESID 40 (P): CB 31.675 31.675 32.375 -0.700 RESID 41 (I): N 120.414 120.414 118.010 2.404 RESID 41 (I): HA 3.967 3.967 4.055 -0.088 RESID 41 (I): C 177.393 177.393 177.162 0.231 RESID 41 (I): CA 62.575 62.575 63.937 -1.362 RESID 41 (I): CB 37.900 37.900 37.925 -0.025 RESID 41 (I): H 8.011 8.011 7.813 0.198 RESID 42 (M): N 122.411 122.411 117.425 4.986 RESID 42 (M): HA 4.330 4.330 4.248 0.082 RESID 42 (M): C 178.050 178.050 178.192 -0.142 RESID 42 (M): CA 56.959 56.959 58.018 -1.059 RESID 42 (M): CB 32.024 32.024 30.901 1.123 RESID 42 (M): H 8.335 8.335 8.247 0.088 RESID 43 (E): N 121.832 121.832 118.913 2.919 RESID 43 (E): HA 4.193 4.193 4.043 0.150 RESID 43 (E): C 177.835 177.835 178.629 -0.794 RESID 43 (E): CA 58.157 58.157 59.083 -0.926 RESID 43 (E): CB 29.543 29.543 28.738 0.804 RESID 43 (E): H 8.397 8.397 8.162 0.235 RESID 44 (K): N 121.347 121.347 120.998 0.349 RESID 44 (K): HA 4.083 4.083 4.075 0.008 RESID 44 (K): C 178.745 178.745 179.053 -0.308 RESID 44 (K): CA 58.846 58.846 58.476 0.370 RESID 44 (K): CB 32.493 32.493 32.271 0.222 RESID 44 (K): H 8.124 8.124 7.610 0.514 RESID 45 (R): N 120.603 120.603 119.078 1.525 RESID 45 (R): HA 4.247 4.247 3.951 0.296 RESID 45 (R): C 178.025 178.025 178.566 -0.541 RESID 45 (R): CA 58.201 58.201 59.827 -1.626 RESID 45 (R): CB 29.888 29.888 30.156 -0.268 RESID 45 (R): H 8.219 8.219 8.323 -0.104 RESID 46 (R): N 121.714 121.714 119.871 1.843 RESID 46 (R): HA 3.908 3.908 3.955 -0.047 RESID 46 (R): C 177.855 177.855 178.236 -0.381 RESID 46 (R): CA 59.726 59.726 59.412 0.314 RESID 46 (R): CB 30.215 30.215 30.104 0.111 RESID 46 (R): H 8.245 8.245 8.219 0.026 RESID 47 (R): N 118.469 118.469 118.900 -0.431 RESID 47 (R): HA 3.961 3.961 3.992 -0.031 RESID 47 (R): C 177.899 177.899 178.115 -0.216 RESID 47 (R): CA 58.541 58.541 59.369 -0.828 RESID 47 (R): CB 29.704 29.704 30.086 -0.382 RESID 47 (R): H 8.233 8.233 8.284 -0.051 RESID 48 (A): N 121.720 121.720 121.744 -0.024 RESID 48 (A): HA 4.205 4.205 4.039 0.166 RESID 48 (A): C 180.284 180.284 179.532 0.752 RESID 48 (A): CA 54.815 54.815 55.151 -0.337 RESID 48 (A): CB 18.025 18.025 18.015 0.010 RESID 48 (A): H 7.962 7.962 7.716 0.246 RESID 49 (R): N 119.603 119.603 119.021 0.582 RESID 49 (R): C 179.589 179.589 178.571 1.018 RESID 49 (R): CA 59.291 59.291 58.715 0.576 RESID 49 (R): CB 30.993 30.993 30.156 0.837 RESID 49 (R): H 8.103 8.103 7.612 0.491 RESID 50 (I): N 121.545 121.545 121.366 0.179 RESID 50 (I): HA 3.662 3.662 3.553 0.109 RESID 50 (I): C 177.372 177.372 177.758 -0.386 RESID 50 (I): CA 65.302 65.302 65.755 -0.453 RESID 50 (I): CB 38.216 38.216 37.514 0.702 RESID 50 (I): H 8.145 8.145 8.375 -0.230 RESID 51 (N): N 117.894 117.894 118.130 -0.236 RESID 51 (N): HA 4.407 4.407 4.411 -0.004 RESID 51 (N): C 178.725 178.725 178.057 0.668 RESID 51 (N): CA 56.205 56.205 56.213 -0.008 RESID 51 (N): CB 37.594 37.594 37.756 -0.162 RESID 51 (N): H 8.431 8.431 8.137 0.294 RESID 52 (E): N 121.612 121.612 120.800 0.812 RESID 52 (E): HA 4.205 4.205 3.984 0.221 RESID 52 (E): C 179.243 179.243 179.224 0.019 RESID 52 (E): CA 59.291 59.291 59.657 -0.366 RESID 52 (E): CB 29.101 29.101 29.456 -0.355 RESID 52 (E): H 8.299 8.299 8.728 -0.429 RESID 53 (S): N 116.604 116.604 116.100 0.504 RESID 53 (S): C 176.283 176.283 176.377 -0.094 RESID 53 (S): CA 63.032 63.032 62.008 1.024 RESID 53 (S): H 8.254 8.254 7.798 0.456 RESID 54 (L): N 121.925 121.925 123.136 -1.211 RESID 54 (L): HA 3.962 3.962 3.956 0.006 RESID 54 (L): C 178.897 178.897 178.010 0.887 RESID 54 (L): CA 58.116 58.116 58.059 0.057 RESID 54 (L): CB 41.576 41.576 41.897 -0.321 RESID 54 (L): H 8.693 8.693 8.421 0.272 RESID 55 (S): N 114.515 114.515 114.648 -0.133 RESID 55 (S): HA 4.181 4.181 4.041 0.140 RESID 55 (S): C 177.381 177.381 176.735 0.646 RESID 55 (S): CA 61.568 61.568 62.108 -0.540 RESID 55 (S): CB 62.527 62.527 62.974 -0.447 RESID 55 (S): H 7.823 7.823 8.563 -0.740 RESID 56 (Q): N 120.605 120.605 121.356 -0.751 RESID 56 (Q): HA 4.087 4.087 4.067 0.020 RESID 56 (Q): C 178.904 178.904 178.043 0.861 RESID 56 (Q): CA 58.679 58.679 58.356 0.323 RESID 56 (Q): CB 28.669 28.669 28.387 0.282 RESID 56 (Q): H 7.886 7.886 7.771 0.115 RESID 57 (L): N 120.488 120.488 122.903 -2.415 RESID 57 (L): HA 3.953 3.953 3.861 0.092 RESID 57 (L): C 177.406 177.406 178.331 -0.925 RESID 57 (L): CA 57.957 57.957 58.498 -0.541 RESID 57 (L): CB 41.486 41.486 41.845 -0.359 RESID 57 (L): H 8.845 8.845 8.469 0.376 RESID 58 (K): N 118.053 118.053 118.593 -0.540 RESID 58 (K): C 176.891 176.891 178.922 -2.031 RESID 58 (K): CA 60.535 60.535 59.867 0.668 RESID 58 (K): CB 31.903 31.903 32.355 -0.452 RESID 58 (K): H 8.145 8.145 8.221 -0.076 RESID 59 (T): N 112.948 112.948 116.830 -3.882 RESID 59 (T): HA 3.812 3.812 3.974 -0.162 RESID 59 (T): C 176.273 176.273 177.056 -0.783 RESID 59 (T): CA 66.367 66.367 66.615 -0.248 RESID 59 (T): CB 68.902 68.902 68.819 0.083 RESID 59 (T): H 7.393 7.393 7.874 -0.481 RESID 60 (L): N 120.435 120.435 121.622 -1.187 RESID 60 (L): HA 4.066 4.066 4.149 -0.083 RESID 60 (L): C 179.994 179.994 178.991 1.003 RESID 60 (L): CA 58.096 58.096 57.578 0.518 RESID 60 (L): CB 43.107 43.107 41.002 2.105 RESID 60 (L): H 8.005 8.005 8.424 -0.419 RESID 61 (I): N 120.041 120.041 119.967 0.074 RESID 61 (I): HA 3.934 3.934 3.701 0.233 RESID 61 (I): C 176.957 176.957 178.418 -1.461 RESID 61 (I): CA 60.979 60.979 63.924 -2.945 RESID 61 (I): CB 37.229 37.229 36.847 0.382 RESID 61 (I): H 8.847 8.847 8.272 0.575 RESID 62 (L): N 121.236 121.236 120.254 0.982 RESID 62 (L): HA 3.909 3.909 3.809 0.100 RESID 62 (L): C 179.562 179.562 178.962 0.600 RESID 62 (L): CA 58.035 58.035 57.858 0.176 RESID 62 (L): CB 40.219 40.219 40.606 -0.387 RESID 62 (L): H 7.944 7.944 8.362 -0.418 RESID 63 (D): N 117.983 117.983 119.151 -1.168 RESID 63 (D): HA 4.458 4.458 4.411 0.047 RESID 63 (D): C 178.858 178.858 176.815 2.043 RESID 63 (D): CA 56.964 56.964 56.838 0.126 RESID 63 (D): CB 40.822 40.822 41.009 -0.187 RESID 63 (D): H 7.844 7.844 7.730 0.114 RESID 64 (A): N 122.425 122.425 119.242 3.183 RESID 64 (A): HA 4.086 4.086 4.309 -0.223 RESID 64 (A): C 179.354 179.354 178.789 0.565 RESID 64 (A): CA 54.396 54.396 53.945 0.451 RESID 64 (A): CB 17.785 17.785 19.324 -1.539 RESID 64 (A): H 7.869 7.869 7.388 0.481 RESID 65 (L): N 116.489 116.489 116.571 -0.082 RESID 65 (L): HA 4.222 4.222 4.265 -0.043 RESID 65 (L): C 176.661 176.661 176.699 -0.038 RESID 65 (L): CA 54.642 54.642 55.107 -0.465 RESID 65 (L): CB 41.957 41.957 42.779 -0.822 RESID 65 (L): H 7.669 7.669 7.260 0.409 RESID 66 (K): N 118.229 118.229 117.580 0.649 RESID 66 (K): HA 4.058 4.058 3.986 0.072 RESID 66 (K): C 176.651 176.651 176.397 0.254 RESID 66 (K): CA 57.100 57.100 57.198 -0.098 RESID 66 (K): CB 30.249 30.249 29.984 0.265 RESID 66 (K): H 7.806 7.806 8.167 -0.361 RESID 67 (K): N 119.380 119.380 118.346 1.034 RESID 67 (K): HA 4.278 4.278 4.188 0.090 RESID 67 (K): C 176.163 176.163 176.953 -0.790 RESID 67 (K): CA 55.658 55.658 58.179 -2.521 RESID 67 (K): CB 33.462 33.462 33.284 0.178 RESID 67 (K): H 8.249 8.249 8.377 -0.128 RESID 68 (D): N 120.812 120.812 114.596 6.216 RESID 68 (D): HA 4.601 4.601 4.820 -0.219 RESID 68 (D): C 177.001 177.001 175.144 1.857 RESID 68 (D): CA 54.192 54.192 53.967 0.225 RESID 68 (D): CB 41.383 41.383 42.985 -1.602 RESID 68 (D): H 8.350 8.350 8.125 0.225 RESID 69 (S): N 119.061 119.061 120.314 -1.253 RESID 69 (S): HA 4.199 4.199 4.390 -0.191 RESID 69 (S): C 175.643 175.643 175.523 0.120 RESID 69 (S): CA 59.636 59.636 60.741 -1.105 RESID 69 (S): CB 63.237 63.237 63.624 -0.388 RESID 69 (S): H 8.608 8.608 8.734 -0.126 RESID 70 (S): N 118.325 118.325 118.004 0.321 RESID 70 (S): HA 4.335 4.335 4.262 0.073 RESID 70 (S): C 175.275 175.275 176.616 -1.341 RESID 70 (S): CA 59.700 59.700 61.876 -2.176 RESID 70 (S): CB 63.243 63.243 63.216 0.027 RESID 70 (S): H 8.514 8.514 9.121 -0.607 RESID 71 (R): N 121.317 121.317 119.749 1.568 RESID 71 (R): HA 4.231 4.231 4.088 0.143 RESID 71 (R): C 176.223 176.223 178.533 -2.310 RESID 71 (R): CA 56.368 56.368 58.323 -1.955 RESID 71 (R): CB 30.148 30.148 29.400 0.748 RESID 71 (R): H 7.965 7.965 8.319 -0.354 RESID 72 (H): N 118.894 118.894 117.142 1.752 RESID 72 (H): HA 4.663 4.663 4.633 0.030 RESID 72 (H): C 175.122 175.122 176.023 -0.901 RESID 72 (H): CA 55.935 55.935 56.829 -0.894 RESID 72 (H): CB 29.974 29.974 28.928 1.046 RESID 72 (H): H 8.036 8.036 7.728 0.308 RESID 73 (S): N 116.302 116.302 114.375 1.927 RESID 73 (S): HA 4.313 4.313 4.594 -0.281 RESID 73 (S): C 174.559 174.559 174.465 0.094 RESID 73 (S): CA 59.297 59.297 59.745 -0.448 RESID 73 (S): CB 63.522 63.522 63.541 -0.019 RESID 73 (S): H 8.029 8.029 7.638 0.391 RESID 74 (K): N 122.545 122.545 120.949 1.596 RESID 74 (K): HA 4.336 4.336 4.517 -0.181 RESID 74 (K): C 175.929 175.929 174.928 1.001 RESID 74 (K): CA 55.918 55.918 54.967 0.951 RESID 74 (K): CB 32.143 32.143 32.604 -0.461 RESID 74 (K): H 8.394 8.394 7.635 0.759 RESID 75 (L): N 123.393 123.393 122.368 1.025 RESID 75 (L): HA 4.402 4.402 4.374 0.028 RESID 75 (L): C 176.575 176.575 176.882 -0.307 RESID 75 (L): CA 54.697 54.697 54.371 0.326 RESID 75 (L): CB 43.481 43.481 42.687 0.794 RESID 75 (L): H 7.943 7.943 7.794 0.149 RESID 76 (E): N 123.357 123.357 125.234 -1.877 RESID 76 (E): HA 4.551 4.551 4.411 0.140 RESID 76 (E): C 177.445 177.445 176.823 0.622 RESID 76 (E): CA 54.962 54.962 55.474 -0.512 RESID 76 (E): CB 31.245 31.245 30.761 0.484 RESID 76 (E): H 9.136 9.136 8.372 0.764 RESID 77 (K): N 122.655 122.655 122.999 -0.344 RESID 77 (K): HA 3.830 3.830 3.946 -0.116 RESID 77 (K): C 177.908 177.908 178.370 -0.462 RESID 77 (K): CA 61.105 61.105 60.230 0.875 RESID 77 (K): CB 32.423 32.423 32.292 0.131 RESID 77 (K): H 8.858 8.858 8.776 0.082 RESID 78 (A): N 118.008 118.008 119.044 -1.036 RESID 78 (A): HA 3.892 3.892 4.142 -0.250 RESID 78 (A): C 179.758 179.758 179.804 -0.046 RESID 78 (A): CA 55.456 55.456 54.862 0.594 RESID 78 (A): CB 17.839 17.839 17.870 -0.031 RESID 78 (A): H 9.131 9.131 8.573 0.558 RESID 79 (D): N 114.744 114.744 119.604 -4.860 RESID 79 (D): HA 4.346 4.346 4.530 -0.184 RESID 79 (D): C 178.104 178.104 178.592 -0.488 RESID 79 (D): CA 57.088 57.088 57.574 -0.486 RESID 79 (D): CB 41.728 41.728 41.429 0.299 RESID 79 (D): H 7.052 7.052 7.727 -0.675 RESID 80 (I): N 119.398 119.398 121.414 -2.016 RESID 80 (I): HA 3.592 3.592 3.686 -0.094 RESID 80 (I): C 179.567 179.567 178.161 1.406 RESID 80 (I): CA 64.201 64.201 65.869 -1.668 RESID 80 (I): CB 37.514 37.514 37.904 -0.390 RESID 80 (I): H 7.983 7.983 8.257 -0.274 RESID 81 (L): N 120.930 120.930 120.349 0.581 RESID 81 (L): HA 3.931 3.931 3.905 0.026 RESID 81 (L): C 178.312 178.312 178.513 -0.201 RESID 81 (L): CA 58.588 58.588 59.031 -0.442 RESID 81 (L): CB 41.727 41.727 41.038 0.690 RESID 81 (L): H 8.171 8.171 8.492 -0.321 RESID 82 (E): N 119.314 119.314 119.314 0.000 RESID 82 (E): HA 3.917 3.917 3.898 0.019 RESID 82 (E): C 180.151 180.151 178.959 1.192 RESID 82 (E): CA 59.864 59.864 59.429 0.435 RESID 82 (E): CB 29.364 29.364 29.511 -0.147 RESID 82 (E): H 7.984 7.984 7.747 0.237 RESID 83 (M): N 118.669 118.669 118.628 0.041 RESID 83 (M): HA 4.033 4.033 4.228 -0.195 RESID 83 (M): C 178.488 178.488 178.564 -0.076 RESID 83 (M): CA 59.083 59.083 58.948 0.135 RESID 83 (M): CB 33.883 33.883 32.766 1.117 RESID 83 (M): H 8.639 8.639 8.066 0.573 RESID 84 (T): N 118.733 118.733 117.098 1.635 RESID 84 (T): HA 3.853 3.853 4.175 -0.322 RESID 84 (T): C 175.659 175.659 176.793 -1.134 RESID 84 (T): CA 68.029 68.029 66.739 1.290 RESID 84 (T): CB 67.595 67.595 68.707 -1.112 RESID 84 (T): H 7.946 7.946 7.761 0.185 RESID 85 (V): N 122.083 122.083 121.704 0.379 RESID 85 (V): HA 3.311 3.311 3.668 -0.357 RESID 85 (V): C 177.078 177.078 177.579 -0.501 RESID 85 (V): CA 67.381 67.381 66.879 0.502 RESID 85 (V): CB 32.168 32.168 31.288 0.880 RESID 85 (V): H 8.089 8.089 8.020 0.069 RESID 86 (K): N 117.409 117.409 118.839 -1.430 RESID 86 (K): HA 3.835 3.835 4.047 -0.212 RESID 86 (K): C 178.617 178.617 178.889 -0.272 RESID 86 (K): CA 60.014 60.014 59.428 0.586 RESID 86 (K): CB 32.336 32.336 32.106 0.230 RESID 86 (K): H 7.785 7.785 8.550 -0.765 RESID 87 (H): N 118.731 118.731 120.226 -1.495 RESID 87 (H): HA 4.513 4.513 4.377 0.136 RESID 87 (H): C 177.356 177.356 177.025 0.331 RESID 87 (H): CA 59.368 59.368 58.466 0.902 RESID 87 (H): CB 32.047 32.047 30.547 1.500 RESID 87 (H): H 8.055 8.055 7.979 0.076 RESID 88 (L): N 117.189 117.189 121.141 -3.952 RESID 88 (L): C 180.158 180.158 178.561 1.597 RESID 88 (L): CA 57.927 57.927 58.292 -0.365 RESID 88 (L): CB 41.748 41.748 41.863 -0.115 RESID 88 (L): H 8.450 8.450 7.987 0.463 RESID 89 (R): N 119.542 119.542 118.640 0.902 RESID 89 (R): HA 3.901 3.901 3.938 -0.037 RESID 89 (R): C 178.875 178.875 178.904 -0.029 RESID 89 (R): CA 59.667 59.667 59.323 0.344 RESID 89 (R): CB 29.542 29.542 29.543 -0.001 RESID 89 (R): H 8.616 8.616 7.934 0.682 RESID 90 (N): N 118.676 118.676 118.791 -0.115 RESID 90 (N): HA 4.478 4.478 4.494 -0.016 RESID 90 (N): C 177.824 177.824 177.322 0.502 RESID 90 (N): CA 55.393 55.393 55.835 -0.442 RESID 90 (N): CB 37.874 37.874 38.189 -0.315 RESID 90 (N): H 7.935 7.935 7.838 0.097 RESID 91 (L): N 119.885 119.885 119.700 0.185 RESID 91 (L): HA 4.045 4.045 3.991 0.054 RESID 91 (L): C 178.707 178.707 179.198 -0.491 RESID 91 (L): CA 56.705 56.705 57.808 -1.103 RESID 91 (L): CB 41.918 41.918 41.696 0.222 RESID 91 (L): H 7.890 7.890 8.276 -0.386 RESID 92 (Q): N 118.288 118.288 118.238 0.050 RESID 92 (Q): HA 4.149 4.149 4.094 0.055 RESID 92 (Q): C 176.562 176.562 178.600 -2.038 RESID 92 (Q): CA 57.055 57.055 58.459 -1.404 RESID 92 (Q): CB 28.937 28.937 28.251 0.686 RESID 92 (Q): H 7.683 7.683 8.430 -0.747 RESID 93 (R): N 119.664 119.664 117.457 2.207 RESID 93 (R): HA 4.238 4.238 4.377 -0.139 RESID 93 (R): C 175.928 175.928 176.784 -0.856 RESID 93 (R): CA 56.467 56.467 56.995 -0.528 RESID 93 (R): CB 30.459 30.459 29.107 1.352 RESID 93 (R): H 7.786 7.786 8.087 -0.301 RESID 94 (A): N 124.562 124.562 121.497 3.065 RESID 94 (A): HA 4.308 4.308 4.362 -0.054 RESID 94 (A): C 176.753 176.753 177.336 -0.583 RESID 94 (A): CA 52.465 52.465 52.891 -0.426 RESID 94 (A): CB 19.023 19.023 19.435 -0.412 RESID 94 (A): H 8.017 8.017 7.865 0.152 N HA C CA CB H RESID 28 (P): ----- -0.023 0.673 0.338 1.317 ----- RESID 29 (K): 3.589 0.278 -0.287 -0.600 0.947 0.643 RESID 30 (T): 1.600 0.375 -0.641 -2.888 1.587 -0.645 RESID 31 (A): 3.698 0.324 1.680 -0.852 0.504 0.388 RESID 32 (S): 0.626 -0.348 0.776 0.927 -2.357 0.546 RESID 33 (E): -0.327 -0.236 0.399 0.369 -0.078 -0.335 RESID 34 (H): 2.091 -0.077 -0.542 1.278 -2.610 0.802 RESID 35 (R): 3.996 0.108 -0.032 -1.315 0.102 0.410 RESID 36 (K): 4.656 -0.266 2.572 -0.250 -2.292 0.990 RESID 37 (S): -1.446 -0.389 1.901 0.793 -0.868 -0.202 RESID 38 (S): 2.089 -0.131 -0.695 -0.716 -0.289 -0.293 RESID 39 (K): 2.329 -0.152 -0.078 3.521 0.373 0.646 RESID 40 (P): ----- -0.012 -0.067 -0.030 -0.700 ----- RESID 41 (I): 2.404 -0.088 0.231 -1.362 -0.025 0.198 RESID 42 (M): 4.986 0.082 -0.142 -1.059 1.123 0.088 RESID 43 (E): 2.919 0.150 -0.794 -0.926 0.804 0.235 RESID 44 (K): 0.349 0.008 -0.308 0.370 0.222 0.514 RESID 45 (R): 1.525 0.296 -0.541 -1.626 -0.268 -0.104 RESID 46 (R): 1.843 -0.047 -0.381 0.314 0.111 0.026 RESID 47 (R): -0.431 -0.031 -0.216 -0.828 -0.382 -0.051 RESID 48 (A): -0.024 0.166 0.752 -0.337 0.010 0.246 RESID 49 (R): 0.582 ----- 1.018 0.576 0.837 0.491 RESID 50 (I): 0.179 0.109 -0.386 -0.453 0.702 -0.230 RESID 51 (N): -0.236 -0.004 0.668 -0.008 -0.162 0.294 RESID 52 (E): 0.812 0.221 0.019 -0.366 -0.355 -0.429 RESID 53 (S): 0.504 ----- -0.094 1.024 ----- 0.456 RESID 54 (L): -1.211 0.006 0.887 0.057 -0.321 0.272 RESID 55 (S): -0.133 0.140 0.646 -0.540 -0.447 -0.740 RESID 56 (Q): -0.751 0.020 0.861 0.323 0.282 0.115 RESID 57 (L): -2.415 0.092 -0.925 -0.541 -0.359 0.376 RESID 58 (K): -0.540 ----- -2.031 0.668 -0.452 -0.076 RESID 59 (T): -3.882 -0.162 -0.783 -0.248 0.083 -0.481 RESID 60 (L): -1.187 -0.083 1.003 0.518 2.105 -0.419 RESID 61 (I): 0.074 0.233 -1.461 -2.945 0.382 0.575 RESID 62 (L): 0.982 0.100 0.600 0.176 -0.387 -0.418 RESID 63 (D): -1.168 0.047 2.043 0.126 -0.187 0.114 RESID 64 (A): 3.183 -0.223 0.565 0.451 -1.539 0.481 RESID 65 (L): -0.082 -0.043 -0.038 -0.465 -0.822 0.409 RESID 66 (K): 0.649 0.072 0.254 -0.098 0.265 -0.361 RESID 67 (K): 1.034 0.090 -0.790 -2.521 0.178 -0.128 RESID 68 (D): 6.216 -0.219 1.857 0.225 -1.602 0.225 RESID 69 (S): -1.253 -0.191 0.120 -1.105 -0.388 -0.126 RESID 70 (S): 0.321 0.073 -1.341 -2.176 0.027 -0.607 RESID 71 (R): 1.568 0.143 -2.310 -1.955 0.748 -0.354 RESID 72 (H): 1.752 0.030 -0.901 -0.894 1.046 0.308 RESID 73 (S): 1.927 -0.281 0.094 -0.448 -0.019 0.391 RESID 74 (K): 1.596 -0.181 1.001 0.951 -0.461 0.759 RESID 75 (L): 1.025 0.028 -0.307 0.326 0.794 0.149 RESID 76 (E): -1.877 0.140 0.622 -0.512 0.484 0.764 RESID 77 (K): -0.344 -0.116 -0.462 0.875 0.131 0.082 RESID 78 (A): -1.036 -0.250 -0.046 0.594 -0.031 0.558 RESID 79 (D): -4.860 -0.184 -0.488 -0.486 0.299 -0.675 RESID 80 (I): -2.016 -0.094 1.406 -1.668 -0.390 -0.274 RESID 81 (L): 0.581 0.026 -0.201 -0.442 0.690 -0.321 RESID 82 (E): 0.000 0.019 1.192 0.435 -0.147 0.237 RESID 83 (M): 0.041 -0.195 -0.076 0.135 1.117 0.573 RESID 84 (T): 1.635 -0.322 -1.134 1.290 -1.112 0.185 RESID 85 (V): 0.379 -0.357 -0.501 0.502 0.880 0.069 RESID 86 (K): -1.430 -0.212 -0.272 0.586 0.230 -0.765 RESID 87 (H): -1.495 0.136 0.331 0.902 1.500 0.076 RESID 88 (L): -3.952 ----- 1.597 -0.365 -0.115 0.463 RESID 89 (R): 0.902 -0.037 -0.029 0.344 -0.001 0.682 RESID 90 (N): -0.115 -0.016 0.502 -0.442 -0.315 0.097 RESID 91 (L): 0.185 0.054 -0.491 -1.103 0.222 -0.386 RESID 92 (Q): 0.050 0.055 -2.038 -1.404 0.686 -0.747 RESID 93 (R): 2.207 -0.139 -0.856 -0.528 1.352 -0.301 RESID 94 (A): 3.065 -0.054 -0.583 -0.426 -0.412 0.152 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 65 Average Difference: -0.584 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 64 Average Difference: 0.025 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 67 Average Difference: -0.045 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 68 Average Difference: 0.241 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 67 Average Difference: -0.015 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 65 Average Difference: -0.086 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.750 -0.124 RESID 27 (K): CA 54.410 54.410 54.488 -0.078 RESID 27 (K): CB 32.346 32.346 33.681 -1.335 RESID 28 (P): HA 4.402 4.402 4.416 -0.014 RESID 28 (P): C 176.815 176.815 176.978 -0.163 RESID 28 (P): CA 62.876 62.876 62.957 -0.081 RESID 28 (P): CB 32.162 32.162 31.995 0.167 RESID 29 (K): N 122.449 122.449 123.830 -1.381 RESID 29 (K): HA 4.297 4.297 4.359 -0.062 RESID 29 (K): C 176.961 176.961 176.943 0.018 RESID 29 (K): CA 56.463 56.463 56.987 -0.524 RESID 29 (K): CB 32.816 32.816 31.959 0.857 RESID 29 (K): H 8.586 8.586 8.548 0.038 RESID 30 (T): N 115.695 115.695 111.285 4.410 RESID 30 (T): HA 4.293 4.293 4.239 0.054 RESID 30 (T): C 174.354 174.354 175.009 -0.655 RESID 30 (T): CA 61.555 61.555 62.885 -1.330 RESID 30 (T): CB 69.949 69.949 68.099 1.850 RESID 30 (T): H 8.219 8.219 7.975 0.244 RESID 31 (A): N 125.923 125.923 123.428 2.495 RESID 31 (A): HA 4.312 4.312 4.407 -0.095 RESID 31 (A): C 178.014 178.014 176.545 1.469 RESID 31 (A): CA 52.781 52.781 50.846 1.935 RESID 31 (A): CB 19.125 19.125 18.915 0.210 RESID 31 (A): H 8.505 8.505 7.807 0.698 RESID 32 (S): N 115.249 115.249 113.121 2.128 RESID 32 (S): HA 4.338 4.338 4.004 0.334 RESID 32 (S): C 174.783 174.783 173.019 1.764 RESID 32 (S): CA 58.633 58.633 58.871 -0.238 RESID 32 (S): CB 63.475 63.475 63.154 0.321 RESID 32 (S): H 8.365 8.365 7.591 0.774 RESID 33 (E): N 122.748 122.748 121.077 1.671 RESID 33 (E): HA 4.205 4.205 4.303 -0.098 RESID 33 (E): C 176.411 176.411 176.057 0.354 RESID 33 (E): CA 56.678 56.678 56.053 0.625 RESID 33 (E): CB 30.241 30.241 29.232 1.009 RESID 33 (E): H 8.390 8.390 8.457 -0.067 RESID 34 (H): N 120.453 120.453 122.506 -2.053 RESID 34 (H): HA 4.605 4.605 4.324 0.281 RESID 34 (H): C 175.167 175.167 176.107 -0.940 RESID 34 (H): CA 56.035 56.035 58.266 -2.231 RESID 34 (H): CB 29.938 29.938 30.359 -0.421 RESID 34 (H): H 8.431 8.431 8.261 0.170 RESID 35 (R): N 122.797 122.797 120.693 2.104 RESID 35 (R): HA 4.261 4.261 4.479 -0.218 RESID 35 (R): C 176.411 176.411 175.567 0.844 RESID 35 (R): CA 56.306 56.306 55.603 0.703 RESID 35 (R): CB 30.587 30.587 31.054 -0.467 RESID 35 (R): H 8.419 8.419 8.142 0.277 RESID 36 (K): N 122.974 122.974 128.244 -5.270 RESID 36 (K): HA 4.288 4.288 4.490 -0.202 RESID 36 (K): C 176.738 176.738 175.948 0.790 RESID 36 (K): CA 56.514 56.514 55.696 0.818 RESID 36 (K): CB 32.857 32.857 31.764 1.093 RESID 36 (K): H 8.482 8.482 8.823 -0.341 RESID 37 (S): N 117.137 117.137 121.750 -4.613 RESID 37 (S): HA 4.469 4.469 4.761 -0.292 RESID 37 (S): C 174.495 174.495 174.027 0.468 RESID 37 (S): CA 58.115 58.115 57.534 0.581 RESID 37 (S): CB 63.627 63.627 62.442 1.185 RESID 37 (S): H 8.410 8.410 8.307 0.103 RESID 38 (S): N 118.622 118.622 118.145 0.477 RESID 38 (S): HA 4.467 4.467 4.747 -0.280 RESID 38 (S): C 174.332 174.332 173.112 1.220 RESID 38 (S): CA 58.187 58.187 57.796 0.391 RESID 38 (S): CB 63.703 63.703 64.925 -1.222 RESID 38 (S): H 8.456 8.456 7.928 0.528 RESID 39 (K): N 124.176 124.176 123.793 0.383 RESID 39 (K): HA 4.478 4.478 4.783 -0.305 RESID 39 (K): C 174.904 174.904 175.508 -0.604 RESID 39 (K): CA 56.707 56.707 53.692 3.015 RESID 39 (K): CB 31.595 31.595 32.555 -0.960 RESID 39 (K): H 8.489 8.489 8.457 0.032 RESID 40 (P): HA 4.401 4.401 4.348 0.053 RESID 40 (P): C 178.173 178.173 178.686 -0.513 RESID 40 (P): CA 64.315 64.315 65.036 -0.721 RESID 40 (P): CB 31.675 31.675 32.078 -0.403 RESID 41 (I): N 120.414 120.414 118.002 2.412 RESID 41 (I): HA 3.967 3.967 3.934 0.033 RESID 41 (I): C 177.393 177.393 177.456 -0.063 RESID 41 (I): CA 62.575 62.575 64.321 -1.746 RESID 41 (I): CB 37.900 37.900 37.800 0.100 RESID 41 (I): H 8.011 8.011 7.833 0.178 RESID 42 (M): N 122.411 122.411 118.458 3.953 RESID 42 (M): HA 4.330 4.330 4.196 0.134 RESID 42 (M): C 178.050 178.050 178.633 -0.583 RESID 42 (M): CA 56.959 56.959 58.008 -1.049 RESID 42 (M): CB 32.024 32.024 31.114 0.910 RESID 42 (M): H 8.335 8.335 8.095 0.240 RESID 43 (E): N 121.832 121.832 118.337 3.495 RESID 43 (E): HA 4.193 4.193 4.052 0.141 RESID 43 (E): C 177.835 177.835 178.783 -0.948 RESID 43 (E): CA 58.157 58.157 59.126 -0.969 RESID 43 (E): CB 29.543 29.543 28.797 0.746 RESID 43 (E): H 8.397 8.397 8.541 -0.144 RESID 44 (K): N 121.347 121.347 121.374 -0.027 RESID 44 (K): HA 4.083 4.083 4.050 0.033 RESID 44 (K): C 178.745 178.745 178.927 -0.182 RESID 44 (K): CA 58.846 58.846 59.256 -0.410 RESID 44 (K): CB 32.493 32.493 32.406 0.087 RESID 44 (K): H 8.124 8.124 7.658 0.466 RESID 45 (R): N 120.603 120.603 119.014 1.589 RESID 45 (R): HA 4.247 4.247 3.960 0.287 RESID 45 (R): C 178.025 178.025 178.611 -0.586 RESID 45 (R): CA 58.201 58.201 59.765 -1.564 RESID 45 (R): CB 29.888 29.888 30.104 -0.216 RESID 45 (R): H 8.219 8.219 8.491 -0.272 RESID 46 (R): N 121.714 121.714 119.680 2.034 RESID 46 (R): HA 3.908 3.908 3.973 -0.065 RESID 46 (R): C 177.855 177.855 178.149 -0.294 RESID 46 (R): CA 59.726 59.726 59.578 0.148 RESID 46 (R): CB 30.215 30.215 30.114 0.101 RESID 46 (R): H 8.245 8.245 8.435 -0.190 RESID 47 (R): N 118.469 118.469 119.182 -0.713 RESID 47 (R): HA 3.961 3.961 3.999 -0.038 RESID 47 (R): C 177.899 177.899 178.223 -0.324 RESID 47 (R): CA 58.541 58.541 59.448 -0.907 RESID 47 (R): CB 29.704 29.704 30.139 -0.435 RESID 47 (R): H 8.233 8.233 8.310 -0.077 RESID 48 (A): N 121.720 121.720 121.547 0.173 RESID 48 (A): HA 4.205 4.205 3.984 0.221 RESID 48 (A): C 180.284 180.284 179.601 0.683 RESID 48 (A): CA 54.815 54.815 55.241 -0.426 RESID 48 (A): CB 18.025 18.025 18.395 -0.370 RESID 48 (A): H 7.962 7.962 8.332 -0.370 RESID 49 (R): N 119.603 119.603 118.799 0.804 RESID 49 (R): C 179.589 179.589 179.071 0.518 RESID 49 (R): CA 59.291 59.291 58.825 0.466 RESID 49 (R): CB 30.993 30.993 29.935 1.058 RESID 49 (R): H 8.103 8.103 8.302 -0.199 RESID 50 (I): N 121.545 121.545 121.818 -0.273 RESID 50 (I): HA 3.662 3.662 3.706 -0.044 RESID 50 (I): C 177.372 177.372 178.103 -0.731 RESID 50 (I): CA 65.302 65.302 65.662 -0.360 RESID 50 (I): CB 38.216 38.216 37.612 0.604 RESID 50 (I): H 8.145 8.145 8.646 -0.501 RESID 51 (N): N 117.894 117.894 118.127 -0.233 RESID 51 (N): HA 4.407 4.407 4.434 -0.027 RESID 51 (N): C 178.725 178.725 178.222 0.503 RESID 51 (N): CA 56.205 56.205 56.223 -0.018 RESID 51 (N): CB 37.594 37.594 37.756 -0.162 RESID 51 (N): H 8.431 8.431 8.260 0.171 RESID 52 (E): N 121.612 121.612 120.053 1.559 RESID 52 (E): HA 4.205 4.205 4.092 0.113 RESID 52 (E): C 179.243 179.243 179.107 0.136 RESID 52 (E): CA 59.291 59.291 59.416 -0.125 RESID 52 (E): CB 29.101 29.101 29.281 -0.180 RESID 52 (E): H 8.299 8.299 8.647 -0.348 RESID 53 (S): N 116.604 116.604 115.559 1.045 RESID 53 (S): C 176.283 176.283 176.944 -0.661 RESID 53 (S): CA 63.032 63.032 61.784 1.248 RESID 53 (S): H 8.254 8.254 8.215 0.039 RESID 54 (L): N 121.925 121.925 123.352 -1.427 RESID 54 (L): HA 3.962 3.962 4.125 -0.163 RESID 54 (L): C 178.897 178.897 178.385 0.512 RESID 54 (L): CA 58.116 58.116 57.711 0.405 RESID 54 (L): CB 41.576 41.576 41.835 -0.259 RESID 54 (L): H 8.693 8.693 8.582 0.111 RESID 55 (S): N 114.515 114.515 115.127 -0.612 RESID 55 (S): HA 4.181 4.181 4.104 0.077 RESID 55 (S): C 177.381 177.381 176.926 0.455 RESID 55 (S): CA 61.568 61.568 62.282 -0.714 RESID 55 (S): CB 62.527 62.527 63.079 -0.552 RESID 55 (S): H 7.823 7.823 8.290 -0.467 RESID 56 (Q): N 120.605 120.605 121.405 -0.800 RESID 56 (Q): HA 4.087 4.087 4.083 0.004 RESID 56 (Q): C 178.904 178.904 178.064 0.840 RESID 56 (Q): CA 58.679 58.679 58.473 0.206 RESID 56 (Q): CB 28.669 28.669 28.194 0.475 RESID 56 (Q): H 7.886 7.886 8.169 -0.283 RESID 57 (L): N 120.488 120.488 122.577 -2.089 RESID 57 (L): HA 3.953 3.953 3.922 0.031 RESID 57 (L): C 177.406 177.406 178.275 -0.869 RESID 57 (L): CA 57.957 57.957 58.326 -0.369 RESID 57 (L): CB 41.486 41.486 42.097 -0.611 RESID 57 (L): H 8.845 8.845 8.108 0.737 RESID 58 (K): N 118.053 118.053 117.365 0.688 RESID 58 (K): C 176.891 176.891 179.287 -2.396 RESID 58 (K): CA 60.535 60.535 58.919 1.616 RESID 58 (K): CB 31.903 31.903 31.353 0.550 RESID 58 (K): H 8.145 8.145 8.270 -0.125 RESID 59 (T): N 112.948 112.948 118.163 -5.215 RESID 59 (T): HA 3.812 3.812 4.151 -0.339 RESID 59 (T): C 176.273 176.273 176.704 -0.431 RESID 59 (T): CA 66.367 66.367 66.554 -0.187 RESID 59 (T): CB 68.902 68.902 68.942 -0.040 RESID 59 (T): H 7.393 7.393 7.871 -0.478 RESID 60 (L): N 120.435 120.435 121.961 -1.526 RESID 60 (L): HA 4.066 4.066 4.127 -0.061 RESID 60 (L): C 179.994 179.994 179.094 0.900 RESID 60 (L): CA 58.096 58.096 57.811 0.285 RESID 60 (L): CB 43.107 43.107 40.956 2.151 RESID 60 (L): H 8.005 8.005 8.457 -0.452 RESID 61 (I): N 120.041 120.041 119.788 0.253 RESID 61 (I): HA 3.934 3.934 3.708 0.226 RESID 61 (I): C 176.957 176.957 178.306 -1.349 RESID 61 (I): CA 60.979 60.979 64.271 -3.292 RESID 61 (I): CB 37.229 37.229 36.832 0.397 RESID 61 (I): H 8.847 8.847 8.467 0.380 RESID 62 (L): N 121.236 121.236 120.252 0.984 RESID 62 (L): HA 3.909 3.909 3.988 -0.079 RESID 62 (L): C 179.562 179.562 179.022 0.540 RESID 62 (L): CA 58.035 58.035 57.991 0.044 RESID 62 (L): CB 40.219 40.219 41.000 -0.781 RESID 62 (L): H 7.944 7.944 7.714 0.230 RESID 63 (D): N 117.983 117.983 119.239 -1.256 RESID 63 (D): HA 4.458 4.458 4.301 0.157 RESID 63 (D): C 178.858 178.858 177.430 1.428 RESID 63 (D): CA 56.964 56.964 56.931 0.033 RESID 63 (D): CB 40.822 40.822 41.083 -0.261 RESID 63 (D): H 7.844 7.844 7.776 0.068 RESID 64 (A): N 122.425 122.425 120.235 2.190 RESID 64 (A): HA 4.086 4.086 4.186 -0.100 RESID 64 (A): C 179.354 179.354 179.004 0.350 RESID 64 (A): CA 54.396 54.396 54.448 -0.052 RESID 64 (A): CB 17.785 17.785 19.050 -1.265 RESID 64 (A): H 7.869 7.869 7.824 0.045 RESID 65 (L): N 116.489 116.489 114.901 1.588 RESID 65 (L): HA 4.222 4.222 4.328 -0.106 RESID 65 (L): C 176.661 176.661 176.372 0.289 RESID 65 (L): CA 54.642 54.642 55.031 -0.389 RESID 65 (L): CB 41.957 41.957 42.922 -0.965 RESID 65 (L): H 7.669 7.669 7.385 0.284 RESID 66 (K): N 118.229 118.229 115.767 2.462 RESID 66 (K): HA 4.058 4.058 3.961 0.097 RESID 66 (K): C 176.651 176.651 176.459 0.192 RESID 66 (K): CA 57.100 57.100 57.342 -0.242 RESID 66 (K): CB 30.249 30.249 29.075 1.174 RESID 66 (K): H 7.806 7.806 8.130 -0.324 RESID 67 (K): N 119.380 119.380 118.161 1.219 RESID 67 (K): HA 4.278 4.278 4.000 0.278 RESID 67 (K): C 176.163 176.163 176.449 -0.286 RESID 67 (K): CA 55.658 55.658 58.834 -3.176 RESID 67 (K): CB 33.462 33.462 33.079 0.383 RESID 67 (K): H 8.249 8.249 7.847 0.402 RESID 68 (D): N 120.812 120.812 115.518 5.294 RESID 68 (D): HA 4.601 4.601 4.683 -0.082 RESID 68 (D): C 177.001 177.001 175.738 1.263 RESID 68 (D): CA 54.192 54.192 53.872 0.320 RESID 68 (D): CB 41.383 41.383 43.054 -1.671 RESID 68 (D): H 8.350 8.350 8.035 0.315 RESID 69 (S): N 119.061 119.061 120.183 -1.122 RESID 69 (S): HA 4.199 4.199 4.533 -0.334 RESID 69 (S): C 175.643 175.643 175.255 0.388 RESID 69 (S): CA 59.636 59.636 60.344 -0.708 RESID 69 (S): CB 63.237 63.237 63.633 -0.396 RESID 69 (S): H 8.608 8.608 8.749 -0.141 RESID 70 (S): N 118.325 118.325 118.652 -0.327 RESID 70 (S): HA 4.335 4.335 4.492 -0.157 RESID 70 (S): C 175.275 175.275 175.914 -0.639 RESID 70 (S): CA 59.700 59.700 60.895 -1.194 RESID 70 (S): CB 63.243 63.243 63.282 -0.039 RESID 70 (S): H 8.514 8.514 8.059 0.455 RESID 71 (R): N 121.317 121.317 120.416 0.901 RESID 71 (R): HA 4.231 4.231 4.222 0.009 RESID 71 (R): C 176.223 176.223 178.450 -2.227 RESID 71 (R): CA 56.368 56.368 58.345 -1.977 RESID 71 (R): CB 30.148 30.148 29.768 0.380 RESID 71 (R): H 7.965 7.965 8.890 -0.925 RESID 72 (H): N 118.894 118.894 121.271 -2.377 RESID 72 (H): HA 4.663 4.663 4.293 0.370 RESID 72 (H): C 175.122 175.122 177.129 -2.007 RESID 72 (H): CA 55.935 55.935 59.300 -3.365 RESID 72 (H): CB 29.974 29.974 29.840 0.134 RESID 72 (H): H 8.036 8.036 7.962 0.074 RESID 73 (S): N 116.302 116.302 113.055 3.247 RESID 73 (S): HA 4.313 4.313 4.528 -0.215 RESID 73 (S): C 174.559 174.559 174.720 -0.161 RESID 73 (S): CA 59.297 59.297 59.496 -0.199 RESID 73 (S): CB 63.522 63.522 62.658 0.864 RESID 73 (S): H 8.029 8.029 8.087 -0.058 RESID 74 (K): N 122.545 122.545 121.364 1.181 RESID 74 (K): HA 4.336 4.336 4.504 -0.168 RESID 74 (K): C 175.929 175.929 174.834 1.095 RESID 74 (K): CA 55.918 55.918 55.067 0.851 RESID 74 (K): CB 32.143 32.143 33.233 -1.089 RESID 74 (K): H 8.394 8.394 7.901 0.493 RESID 75 (L): N 123.393 123.393 122.866 0.527 RESID 75 (L): HA 4.402 4.402 4.228 0.174 RESID 75 (L): C 176.575 176.575 176.572 0.003 RESID 75 (L): CA 54.697 54.697 55.313 -0.616 RESID 75 (L): CB 43.481 43.481 42.171 1.310 RESID 75 (L): H 7.943 7.943 7.392 0.551 RESID 76 (E): N 123.357 123.357 122.668 0.689 RESID 76 (E): HA 4.551 4.551 4.449 0.102 RESID 76 (E): C 177.445 177.445 176.940 0.505 RESID 76 (E): CA 54.962 54.962 54.968 -0.006 RESID 76 (E): CB 31.245 31.245 30.837 0.408 RESID 76 (E): H 9.136 9.136 8.455 0.681 RESID 77 (K): N 122.655 122.655 124.881 -2.226 RESID 77 (K): HA 3.830 3.830 3.834 -0.004 RESID 77 (K): C 177.908 177.908 178.191 -0.283 RESID 77 (K): CA 61.105 61.105 60.262 0.843 RESID 77 (K): CB 32.423 32.423 32.329 0.094 RESID 77 (K): H 8.858 8.858 8.951 -0.093 RESID 78 (A): N 118.008 118.008 119.086 -1.078 RESID 78 (A): HA 3.892 3.892 4.139 -0.247 RESID 78 (A): C 179.758 179.758 179.748 0.010 RESID 78 (A): CA 55.456 55.456 54.846 0.610 RESID 78 (A): CB 17.839 17.839 17.889 -0.050 RESID 78 (A): H 9.131 9.131 8.498 0.633 RESID 79 (D): N 114.744 114.744 119.759 -5.015 RESID 79 (D): HA 4.346 4.346 4.488 -0.142 RESID 79 (D): C 178.104 178.104 178.653 -0.549 RESID 79 (D): CA 57.088 57.088 57.621 -0.533 RESID 79 (D): CB 41.728 41.728 41.071 0.657 RESID 79 (D): H 7.052 7.052 7.743 -0.691 RESID 80 (I): N 119.398 119.398 121.308 -1.910 RESID 80 (I): HA 3.592 3.592 3.609 -0.017 RESID 80 (I): C 179.567 179.567 177.984 1.583 RESID 80 (I): CA 64.201 64.201 65.723 -1.522 RESID 80 (I): CB 37.514 37.514 37.846 -0.333 RESID 80 (I): H 7.983 7.983 8.248 -0.265 RESID 81 (L): N 120.930 120.930 119.801 1.129 RESID 81 (L): HA 3.931 3.931 3.851 0.080 RESID 81 (L): C 178.312 178.312 178.852 -0.540 RESID 81 (L): CA 58.588 58.588 58.366 0.222 RESID 81 (L): CB 41.727 41.727 41.147 0.580 RESID 81 (L): H 8.171 8.171 8.163 0.008 RESID 82 (E): N 119.314 119.314 119.682 -0.368 RESID 82 (E): HA 3.917 3.917 3.920 -0.003 RESID 82 (E): C 180.151 180.151 178.897 1.254 RESID 82 (E): CA 59.864 59.864 59.446 0.418 RESID 82 (E): CB 29.364 29.364 29.592 -0.228 RESID 82 (E): H 7.984 7.984 7.833 0.151 RESID 83 (M): N 118.669 118.669 118.602 0.067 RESID 83 (M): HA 4.033 4.033 4.227 -0.194 RESID 83 (M): C 178.488 178.488 178.554 -0.066 RESID 83 (M): CA 59.083 59.083 58.063 1.020 RESID 83 (M): CB 33.883 33.883 32.370 1.513 RESID 83 (M): H 8.639 8.639 8.105 0.534 RESID 84 (T): N 118.733 118.733 116.581 2.152 RESID 84 (T): HA 3.853 3.853 4.198 -0.345 RESID 84 (T): C 175.659 175.659 176.648 -0.989 RESID 84 (T): CA 68.029 68.029 66.356 1.673 RESID 84 (T): CB 67.595 67.595 68.713 -1.118 RESID 84 (T): H 7.946 7.946 7.598 0.348 RESID 85 (V): N 122.083 122.083 121.860 0.223 RESID 85 (V): HA 3.311 3.311 3.668 -0.357 RESID 85 (V): C 177.078 177.078 177.861 -0.783 RESID 85 (V): CA 67.381 67.381 66.418 0.963 RESID 85 (V): CB 32.168 32.168 30.913 1.255 RESID 85 (V): H 8.089 8.089 8.055 0.034 RESID 86 (K): N 117.409 117.409 118.263 -0.854 RESID 86 (K): HA 3.835 3.835 3.994 -0.159 RESID 86 (K): C 178.617 178.617 178.947 -0.330 RESID 86 (K): CA 60.014 60.014 59.706 0.307 RESID 86 (K): CB 32.336 32.336 32.053 0.283 RESID 86 (K): H 7.785 7.785 8.593 -0.808 RESID 87 (H): N 118.731 118.731 118.758 -0.027 RESID 87 (H): HA 4.513 4.513 4.420 0.093 RESID 87 (H): C 177.356 177.356 177.005 0.351 RESID 87 (H): CA 59.368 59.368 58.857 0.511 RESID 87 (H): CB 32.047 32.047 30.501 1.546 RESID 87 (H): H 8.055 8.055 7.750 0.305 RESID 88 (L): N 117.189 117.189 118.523 -1.334 RESID 88 (L): C 180.158 180.158 178.645 1.513 RESID 88 (L): CA 57.927 57.927 57.517 0.410 RESID 88 (L): CB 41.748 41.748 41.146 0.602 RESID 88 (L): H 8.450 8.450 7.599 0.851 RESID 89 (R): N 119.542 119.542 120.275 -0.733 RESID 89 (R): HA 3.901 3.901 3.978 -0.077 RESID 89 (R): C 178.875 178.875 178.842 0.033 RESID 89 (R): CA 59.667 59.667 58.148 1.518 RESID 89 (R): CB 29.542 29.542 28.751 0.791 RESID 89 (R): H 8.616 8.616 7.901 0.715 RESID 90 (N): N 118.676 118.676 118.978 -0.302 RESID 90 (N): HA 4.478 4.478 4.489 -0.011 RESID 90 (N): C 177.824 177.824 177.916 -0.092 RESID 90 (N): CA 55.393 55.393 55.833 -0.440 RESID 90 (N): CB 37.874 37.874 38.128 -0.254 RESID 90 (N): H 7.935 7.935 7.692 0.243 RESID 91 (L): N 119.885 119.885 120.589 -0.704 RESID 91 (L): HA 4.045 4.045 3.946 0.099 RESID 91 (L): C 178.707 178.707 179.688 -0.981 RESID 91 (L): CA 56.705 56.705 57.880 -1.175 RESID 91 (L): CB 41.918 41.918 41.630 0.288 RESID 91 (L): H 7.890 7.890 8.361 -0.471 RESID 92 (Q): N 118.288 118.288 117.903 0.385 RESID 92 (Q): HA 4.149 4.149 4.072 0.077 RESID 92 (Q): C 176.562 176.562 177.984 -1.422 RESID 92 (Q): CA 57.055 57.055 58.437 -1.382 RESID 92 (Q): CB 28.937 28.937 28.469 0.468 RESID 92 (Q): H 7.683 7.683 8.240 -0.557 RESID 93 (R): N 119.664 119.664 115.366 4.298 RESID 93 (R): HA 4.238 4.238 4.487 -0.249 RESID 93 (R): C 175.928 175.928 176.879 -0.951 RESID 93 (R): CA 56.467 56.467 55.532 0.935 RESID 93 (R): CB 30.459 30.459 29.565 0.894 RESID 93 (R): H 7.786 7.786 7.576 0.210 RESID 94 (A): N 124.562 124.562 122.227 2.335 RESID 94 (A): HA 4.308 4.308 4.169 0.139 RESID 94 (A): C 176.753 176.753 176.842 -0.089 RESID 94 (A): CA 52.465 52.465 53.575 -1.110 RESID 94 (A): CB 19.023 19.023 19.053 -0.030 RESID 94 (A): H 8.017 8.017 7.688 0.329 N HA C CA CB H RESID 28 (P): ----- -0.014 -0.163 -0.081 0.167 ----- RESID 29 (K): -1.381 -0.062 0.018 -0.524 0.857 0.038 RESID 30 (T): 4.410 0.054 -0.655 -1.330 1.850 0.244 RESID 31 (A): 2.495 -0.095 1.469 1.935 0.210 0.698 RESID 32 (S): 2.128 0.334 1.764 -0.238 0.321 0.774 RESID 33 (E): 1.671 -0.098 0.354 0.625 1.009 -0.067 RESID 34 (H): -2.053 0.281 -0.940 -2.231 -0.421 0.170 RESID 35 (R): 2.104 -0.218 0.844 0.703 -0.467 0.277 RESID 36 (K): -5.270 -0.202 0.790 0.818 1.093 -0.341 RESID 37 (S): -4.613 -0.292 0.468 0.581 1.185 0.103 RESID 38 (S): 0.477 -0.280 1.220 0.391 -1.222 0.528 RESID 39 (K): 0.383 -0.305 -0.604 3.015 -0.960 0.032 RESID 40 (P): ----- 0.053 -0.513 -0.721 -0.403 ----- RESID 41 (I): 2.412 0.033 -0.063 -1.746 0.100 0.178 RESID 42 (M): 3.953 0.134 -0.583 -1.049 0.910 0.240 RESID 43 (E): 3.495 0.141 -0.948 -0.969 0.746 -0.144 RESID 44 (K): -0.027 0.033 -0.182 -0.410 0.087 0.466 RESID 45 (R): 1.589 0.287 -0.586 -1.564 -0.216 -0.272 RESID 46 (R): 2.034 -0.065 -0.294 0.148 0.101 -0.190 RESID 47 (R): -0.713 -0.038 -0.324 -0.907 -0.435 -0.077 RESID 48 (A): 0.173 0.221 0.683 -0.426 -0.370 -0.370 RESID 49 (R): 0.804 ----- 0.518 0.466 1.058 -0.199 RESID 50 (I): -0.273 -0.044 -0.731 -0.360 0.604 -0.501 RESID 51 (N): -0.233 -0.027 0.503 -0.018 -0.162 0.171 RESID 52 (E): 1.559 0.113 0.136 -0.125 -0.180 -0.348 RESID 53 (S): 1.045 ----- -0.661 1.248 ----- 0.039 RESID 54 (L): -1.427 -0.163 0.512 0.405 -0.259 0.111 RESID 55 (S): -0.612 0.077 0.455 -0.714 -0.552 -0.467 RESID 56 (Q): -0.800 0.004 0.840 0.206 0.475 -0.283 RESID 57 (L): -2.089 0.031 -0.869 -0.369 -0.611 0.737 RESID 58 (K): 0.688 ----- -2.396 1.616 0.550 -0.125 RESID 59 (T): -5.215 -0.339 -0.431 -0.187 -0.040 -0.478 RESID 60 (L): -1.526 -0.061 0.900 0.285 2.151 -0.452 RESID 61 (I): 0.253 0.226 -1.349 -3.292 0.397 0.380 RESID 62 (L): 0.984 -0.079 0.540 0.044 -0.781 0.230 RESID 63 (D): -1.256 0.157 1.428 0.033 -0.261 0.068 RESID 64 (A): 2.190 -0.100 0.350 -0.052 -1.265 0.045 RESID 65 (L): 1.588 -0.106 0.289 -0.389 -0.965 0.284 RESID 66 (K): 2.462 0.097 0.192 -0.242 1.174 -0.324 RESID 67 (K): 1.219 0.278 -0.286 -3.176 0.383 0.402 RESID 68 (D): 5.294 -0.082 1.263 0.320 -1.671 0.315 RESID 69 (S): -1.122 -0.334 0.388 -0.708 -0.396 -0.141 RESID 70 (S): -0.327 -0.157 -0.639 -1.194 -0.039 0.455 RESID 71 (R): 0.901 0.009 -2.227 -1.977 0.380 -0.925 RESID 72 (H): -2.377 0.370 -2.007 -3.365 0.134 0.074 RESID 73 (S): 3.247 -0.215 -0.161 -0.199 0.864 -0.058 RESID 74 (K): 1.181 -0.168 1.095 0.851 -1.089 0.493 RESID 75 (L): 0.527 0.174 0.003 -0.616 1.310 0.551 RESID 76 (E): 0.689 0.102 0.505 -0.006 0.408 0.681 RESID 77 (K): -2.226 -0.004 -0.283 0.843 0.094 -0.093 RESID 78 (A): -1.078 -0.247 0.010 0.610 -0.050 0.633 RESID 79 (D): -5.015 -0.142 -0.549 -0.533 0.657 -0.691 RESID 80 (I): -1.910 -0.017 1.583 -1.522 -0.333 -0.265 RESID 81 (L): 1.129 0.080 -0.540 0.222 0.580 0.008 RESID 82 (E): -0.368 -0.003 1.254 0.418 -0.228 0.151 RESID 83 (M): 0.067 -0.194 -0.066 1.020 1.513 0.534 RESID 84 (T): 2.152 -0.345 -0.989 1.673 -1.118 0.348 RESID 85 (V): 0.223 -0.357 -0.783 0.963 1.255 0.034 RESID 86 (K): -0.854 -0.159 -0.330 0.307 0.283 -0.808 RESID 87 (H): -0.027 0.093 0.351 0.511 1.546 0.305 RESID 88 (L): -1.334 ----- 1.513 0.410 0.602 0.851 RESID 89 (R): -0.733 -0.077 0.033 1.518 0.791 0.715 RESID 90 (N): -0.302 -0.011 -0.092 -0.440 -0.254 0.243 RESID 91 (L): -0.704 0.099 -0.981 -1.175 0.288 -0.471 RESID 92 (Q): 0.385 0.077 -1.422 -1.382 0.468 -0.557 RESID 93 (R): 4.298 -0.249 -0.951 0.935 0.894 0.210 RESID 94 (A): 2.335 0.139 -0.089 -1.110 -0.030 0.329 DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 65 Average Difference: -0.257 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 64 Average Difference: 0.028 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 67 Average Difference: 0.036 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 68 Average Difference: 0.181 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 67 Average Difference: -0.170 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 65 Average Difference: -0.069 +/- 0.406 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.726 -0.100 RESID 27 (K): CA 54.410 54.410 54.962 -0.551 RESID 27 (K): CB 32.346 32.346 32.727 -0.381 RESID 28 (P): HA 4.402 4.402 4.141 0.261 RESID 28 (P): C 176.815 176.815 177.233 -0.418 RESID 28 (P): CA 62.876 62.876 64.408 -1.532 RESID 28 (P): CB 32.162 32.162 31.954 0.208 RESID 29 (K): N 122.449 122.449 119.243 3.206 RESID 29 (K): HA 4.297 4.297 4.449 -0.152 RESID 29 (K): C 176.961 176.961 175.881 1.080 RESID 29 (K): CA 56.463 56.463 55.923 0.540 RESID 29 (K): CB 32.816 32.816 33.941 -1.125 RESID 29 (K): H 8.586 8.586 7.873 0.713 RESID 30 (T): N 115.695 115.695 119.330 -3.635 RESID 30 (T): HA 4.293 4.293 4.452 -0.159 RESID 30 (T): C 174.354 174.354 173.453 0.901 RESID 30 (T): CA 61.555 61.555 61.934 -0.379 RESID 30 (T): CB 69.949 69.949 69.097 0.852 RESID 30 (T): H 8.219 8.219 8.533 -0.314 RESID 31 (A): N 125.923 125.923 127.136 -1.213 RESID 31 (A): HA 4.312 4.312 4.514 -0.202 RESID 31 (A): C 178.014 178.014 177.440 0.574 RESID 31 (A): CA 52.781 52.781 51.809 0.972 RESID 31 (A): CB 19.125 19.125 19.362 -0.237 RESID 31 (A): H 8.505 8.505 8.128 0.377 RESID 32 (S): N 115.249 115.249 118.990 -3.741 RESID 32 (S): HA 4.338 4.338 4.272 0.066 RESID 32 (S): C 174.783 174.783 174.596 0.187 RESID 32 (S): CA 58.633 58.633 58.844 -0.211 RESID 32 (S): CB 63.475 63.475 63.779 -0.304 RESID 32 (S): H 8.365 8.365 8.603 -0.238 RESID 33 (E): N 122.748 122.748 127.596 -4.848 RESID 33 (E): HA 4.205 4.205 4.134 0.071 RESID 33 (E): C 176.411 176.411 176.532 -0.121 RESID 33 (E): CA 56.678 56.678 56.423 0.255 RESID 33 (E): CB 30.241 30.241 29.539 0.702 RESID 33 (E): H 8.390 8.390 8.753 -0.363 RESID 34 (H): N 120.453 120.453 123.363 -2.910 RESID 34 (H): HA 4.605 4.605 4.607 -0.002 RESID 34 (H): C 175.167 175.167 176.616 -1.449 RESID 34 (H): CA 56.035 56.035 57.053 -1.018 RESID 34 (H): CB 29.938 29.938 30.232 -0.294 RESID 34 (H): H 8.431 8.431 8.235 0.196 RESID 35 (R): N 122.797 122.797 118.627 4.170 RESID 35 (R): HA 4.261 4.261 3.707 0.554 RESID 35 (R): C 176.411 176.411 175.171 1.240 RESID 35 (R): CA 56.306 56.306 58.344 -2.038 RESID 35 (R): CB 30.587 30.587 29.258 1.329 RESID 35 (R): H 8.419 8.419 8.133 0.286 RESID 36 (K): N 122.974 122.974 120.982 1.992 RESID 36 (K): HA 4.288 4.288 4.538 -0.250 RESID 36 (K): C 176.738 176.738 175.125 1.613 RESID 36 (K): CA 56.514 56.514 55.667 0.847 RESID 36 (K): CB 32.857 32.857 32.862 -0.005 RESID 36 (K): H 8.482 8.482 8.264 0.218 RESID 37 (S): N 117.137 117.137 119.605 -2.468 RESID 37 (S): HA 4.469 4.469 4.610 -0.141 RESID 37 (S): C 174.495 174.495 173.989 0.506 RESID 37 (S): CA 58.115 58.115 58.362 -0.247 RESID 37 (S): CB 63.627 63.627 65.048 -1.421 RESID 37 (S): H 8.410 8.410 8.696 -0.286 RESID 38 (S): N 118.622 118.622 116.861 1.761 RESID 38 (S): HA 4.467 4.467 4.711 -0.244 RESID 38 (S): C 174.332 174.332 173.020 1.312 RESID 38 (S): CA 58.187 58.187 57.473 0.714 RESID 38 (S): CB 63.703 63.703 65.614 -1.911 RESID 38 (S): H 8.456 8.456 7.730 0.726 RESID 39 (K): N 124.176 124.176 121.456 2.720 RESID 39 (K): HA 4.478 4.478 4.586 -0.108 RESID 39 (K): C 174.904 174.904 176.765 -1.861 RESID 39 (K): CA 56.707 56.707 54.030 2.677 RESID 39 (K): CB 31.595 31.595 31.912 -0.317 RESID 39 (K): H 8.489 8.489 8.569 -0.080 RESID 40 (P): HA 4.401 4.401 4.297 0.104 RESID 40 (P): C 178.173 178.173 178.710 -0.537 RESID 40 (P): CA 64.315 64.315 65.635 -1.320 RESID 40 (P): CB 31.675 31.675 31.887 -0.213 RESID 41 (I): N 120.414 120.414 117.816 2.598 RESID 41 (I): HA 3.967 3.967 3.933 0.035 RESID 41 (I): C 177.393 177.393 177.431 -0.038 RESID 41 (I): CA 62.575 62.575 64.442 -1.867 RESID 41 (I): CB 37.900 37.900 37.771 0.129 RESID 41 (I): H 8.011 8.011 7.841 0.170 RESID 42 (M): N 122.411 122.411 118.364 4.047 RESID 42 (M): HA 4.330 4.330 4.191 0.139 RESID 42 (M): C 178.050 178.050 178.724 -0.674 RESID 42 (M): CA 56.959 56.959 57.896 -0.937 RESID 42 (M): CB 32.024 32.024 31.064 0.960 RESID 42 (M): H 8.335 8.335 7.983 0.352 RESID 43 (E): N 121.832 121.832 118.026 3.806 RESID 43 (E): HA 4.193 4.193 4.072 0.121 RESID 43 (E): C 177.835 177.835 178.728 -0.893 RESID 43 (E): CA 58.157 58.157 59.022 -0.865 RESID 43 (E): CB 29.543 29.543 28.866 0.677 RESID 43 (E): H 8.397 8.397 8.707 -0.310 RESID 44 (K): N 121.347 121.347 121.409 -0.062 RESID 44 (K): HA 4.083 4.083 4.043 0.040 RESID 44 (K): C 178.745 178.745 178.881 -0.136 RESID 44 (K): CA 58.846 58.846 59.321 -0.475 RESID 44 (K): CB 32.493 32.493 32.376 0.117 RESID 44 (K): H 8.124 8.124 7.695 0.429 RESID 45 (R): N 120.603 120.603 118.677 1.926 RESID 45 (R): HA 4.247 4.247 3.951 0.296 RESID 45 (R): C 178.025 178.025 178.733 -0.708 RESID 45 (R): CA 58.201 58.201 59.768 -1.567 RESID 45 (R): CB 29.888 29.888 30.043 -0.155 RESID 45 (R): H 8.219 8.219 8.493 -0.274 RESID 46 (R): N 121.714 121.714 119.616 2.098 RESID 46 (R): HA 3.908 3.908 4.023 -0.115 RESID 46 (R): C 177.855 177.855 178.193 -0.338 RESID 46 (R): CA 59.726 59.726 59.389 0.337 RESID 46 (R): CB 30.215 30.215 30.127 0.088 RESID 46 (R): H 8.245 8.245 7.929 0.316 RESID 47 (R): N 118.469 118.469 119.748 -1.279 RESID 47 (R): HA 3.961 3.961 3.975 -0.014 RESID 47 (R): C 177.899 177.899 178.399 -0.500 RESID 47 (R): CA 58.541 58.541 59.362 -0.821 RESID 47 (R): CB 29.704 29.704 30.145 -0.441 RESID 47 (R): H 8.233 8.233 8.348 -0.115 RESID 48 (A): N 121.720 121.720 121.229 0.491 RESID 48 (A): HA 4.205 4.205 3.985 0.220 RESID 48 (A): C 180.284 180.284 179.585 0.699 RESID 48 (A): CA 54.815 54.815 55.288 -0.472 RESID 48 (A): CB 18.025 18.025 18.399 -0.374 RESID 48 (A): H 7.962 7.962 8.459 -0.497 RESID 49 (R): N 119.603 119.603 118.676 0.927 RESID 49 (R): C 179.589 179.589 178.899 0.690 RESID 49 (R): CA 59.291 59.291 59.293 -0.002 RESID 49 (R): CB 30.993 30.993 30.124 0.869 RESID 49 (R): H 8.103 8.103 7.844 0.259 RESID 50 (I): N 121.545 121.545 121.402 0.143 RESID 50 (I): HA 3.662 3.662 3.538 0.124 RESID 50 (I): C 177.372 177.372 177.768 -0.396 RESID 50 (I): CA 65.302 65.302 65.669 -0.367 RESID 50 (I): CB 38.216 38.216 37.397 0.819 RESID 50 (I): H 8.145 8.145 8.657 -0.512 RESID 51 (N): N 117.894 117.894 118.174 -0.280 RESID 51 (N): HA 4.407 4.407 4.408 -0.001 RESID 51 (N): C 178.725 178.725 178.248 0.477 RESID 51 (N): CA 56.205 56.205 56.590 -0.384 RESID 51 (N): CB 37.594 37.594 38.171 -0.577 RESID 51 (N): H 8.431 8.431 8.098 0.333 RESID 52 (E): N 121.612 121.612 120.996 0.616 RESID 52 (E): HA 4.205 4.205 4.101 0.104 RESID 52 (E): C 179.243 179.243 179.241 0.002 RESID 52 (E): CA 59.291 59.291 59.357 -0.066 RESID 52 (E): CB 29.101 29.101 29.135 -0.034 RESID 52 (E): H 8.299 8.299 8.568 -0.269 RESID 53 (S): N 116.604 116.604 116.441 0.163 RESID 53 (S): C 176.283 176.283 176.710 -0.427 RESID 53 (S): CA 63.032 63.032 61.886 1.146 RESID 53 (S): H 8.254 8.254 8.222 0.032 RESID 54 (L): N 121.925 121.925 122.662 -0.737 RESID 54 (L): HA 3.962 3.962 3.972 -0.010 RESID 54 (L): C 178.897 178.897 178.228 0.669 RESID 54 (L): CA 58.116 58.116 58.248 -0.132 RESID 54 (L): CB 41.576 41.576 41.995 -0.418 RESID 54 (L): H 8.693 8.693 8.546 0.147 RESID 55 (S): N 114.515 114.515 114.903 -0.388 RESID 55 (S): HA 4.181 4.181 4.126 0.055 RESID 55 (S): C 177.381 177.381 176.694 0.687 RESID 55 (S): CA 61.568 61.568 62.562 -0.994 RESID 55 (S): CB 62.527 62.527 62.988 -0.461 RESID 55 (S): H 7.823 7.823 8.557 -0.734 RESID 56 (Q): N 120.605 120.605 121.924 -1.319 RESID 56 (Q): HA 4.087 4.087 4.142 -0.055 RESID 56 (Q): C 178.904 178.904 177.907 0.997 RESID 56 (Q): CA 58.679 58.679 58.375 0.304 RESID 56 (Q): CB 28.669 28.669 28.376 0.293 RESID 56 (Q): H 7.886 7.886 7.785 0.101 RESID 57 (L): N 120.488 120.488 123.606 -3.118 RESID 57 (L): HA 3.953 3.953 4.006 -0.053 RESID 57 (L): C 177.406 177.406 178.580 -1.174 RESID 57 (L): CA 57.957 57.957 58.057 -0.100 RESID 57 (L): CB 41.486 41.486 41.147 0.339 RESID 57 (L): H 8.845 8.845 8.391 0.454 RESID 58 (K): N 118.053 118.053 118.987 -0.934 RESID 58 (K): C 176.891 176.891 179.318 -2.427 RESID 58 (K): CA 60.535 60.535 59.586 0.949 RESID 58 (K): CB 31.903 31.903 32.094 -0.191 RESID 58 (K): H 8.145 8.145 8.056 0.089 RESID 59 (T): N 112.948 112.948 116.900 -3.952 RESID 59 (T): HA 3.812 3.812 3.954 -0.142 RESID 59 (T): C 176.273 176.273 176.682 -0.409 RESID 59 (T): CA 66.367 66.367 67.090 -0.723 RESID 59 (T): CB 68.902 68.902 68.764 0.138 RESID 59 (T): H 7.393 7.393 7.877 -0.484 RESID 60 (L): N 120.435 120.435 121.228 -0.793 RESID 60 (L): HA 4.066 4.066 4.043 0.023 RESID 60 (L): C 179.994 179.994 179.010 0.984 RESID 60 (L): CA 58.096 58.096 58.396 -0.300 RESID 60 (L): CB 43.107 43.107 41.294 1.812 RESID 60 (L): H 8.005 8.005 8.442 -0.437 RESID 61 (I): N 120.041 120.041 120.222 -0.181 RESID 61 (I): HA 3.934 3.934 3.747 0.187 RESID 61 (I): C 176.957 176.957 178.114 -1.157 RESID 61 (I): CA 60.979 60.979 63.597 -2.618 RESID 61 (I): CB 37.229 37.229 36.986 0.243 RESID 61 (I): H 8.847 8.847 7.697 1.149 RESID 62 (L): N 121.236 121.236 121.125 0.111 RESID 62 (L): HA 3.909 3.909 3.905 0.004 RESID 62 (L): C 179.562 179.562 178.410 1.152 RESID 62 (L): CA 58.035 58.035 57.840 0.195 RESID 62 (L): CB 40.219 40.219 40.959 -0.740 RESID 62 (L): H 7.944 7.944 8.111 -0.167 RESID 63 (D): N 117.983 117.983 119.487 -1.504 RESID 63 (D): HA 4.458 4.458 4.387 0.071 RESID 63 (D): C 178.858 178.858 177.967 0.891 RESID 63 (D): CA 56.964 56.964 56.893 0.071 RESID 63 (D): CB 40.822 40.822 41.049 -0.227 RESID 63 (D): H 7.844 7.844 8.085 -0.241 RESID 64 (A): N 122.425 122.425 120.696 1.729 RESID 64 (A): HA 4.086 4.086 4.201 -0.115 RESID 64 (A): C 179.354 179.354 179.006 0.348 RESID 64 (A): CA 54.396 54.396 54.633 -0.236 RESID 64 (A): CB 17.785 17.785 19.546 -1.761 RESID 64 (A): H 7.869 7.869 7.857 0.012 RESID 65 (L): N 116.489 116.489 115.751 0.738 RESID 65 (L): HA 4.222 4.222 4.177 0.045 RESID 65 (L): C 176.661 176.661 176.761 -0.100 RESID 65 (L): CA 54.642 54.642 54.927 -0.285 RESID 65 (L): CB 41.957 41.957 42.397 -0.440 RESID 65 (L): H 7.669 7.669 7.544 0.125 RESID 66 (K): N 118.229 118.229 116.775 1.454 RESID 66 (K): HA 4.058 4.058 3.997 0.061 RESID 66 (K): C 176.651 176.651 176.413 0.238 RESID 66 (K): CA 57.100 57.100 56.976 0.124 RESID 66 (K): CB 30.249 30.249 29.535 0.714 RESID 66 (K): H 7.806 7.806 7.752 0.054 RESID 67 (K): N 119.380 119.380 118.289 1.091 RESID 67 (K): HA 4.278 4.278 4.035 0.243 RESID 67 (K): C 176.163 176.163 176.937 -0.774 RESID 67 (K): CA 55.658 55.658 58.400 -2.741 RESID 67 (K): CB 33.462 33.462 32.815 0.647 RESID 67 (K): H 8.249 8.249 7.953 0.296 RESID 68 (D): N 120.812 120.812 114.286 6.526 RESID 68 (D): HA 4.601 4.601 4.612 -0.011 RESID 68 (D): C 177.001 177.001 175.562 1.439 RESID 68 (D): CA 54.192 54.192 54.048 0.144 RESID 68 (D): CB 41.383 41.383 42.248 -0.865 RESID 68 (D): H 8.350 8.350 8.009 0.341 RESID 69 (S): N 119.061 119.061 117.165 1.896 RESID 69 (S): HA 4.199 4.199 4.627 -0.428 RESID 69 (S): C 175.643 175.643 175.440 0.203 RESID 69 (S): CA 59.636 59.636 59.859 -0.223 RESID 69 (S): CB 63.237 63.237 63.632 -0.395 RESID 69 (S): H 8.608 8.608 8.584 0.024 RESID 70 (S): N 118.325 118.325 117.044 1.281 RESID 70 (S): HA 4.335 4.335 4.381 -0.046 RESID 70 (S): C 175.275 175.275 175.547 -0.272 RESID 70 (S): CA 59.700 59.700 61.124 -1.424 RESID 70 (S): CB 63.243 63.243 63.574 -0.331 RESID 70 (S): H 8.514 8.514 7.901 0.613 RESID 71 (R): N 121.317 121.317 118.336 2.981 RESID 71 (R): HA 4.231 4.231 4.254 -0.023 RESID 71 (R): C 176.223 176.223 175.409 0.814 RESID 71 (R): CA 56.368 56.368 56.580 -0.211 RESID 71 (R): CB 30.148 30.148 30.164 -0.016 RESID 71 (R): H 7.965 7.965 8.226 -0.261 RESID 72 (H): N 118.894 118.894 117.339 1.555 RESID 72 (H): HA 4.663 4.663 4.572 0.091 RESID 72 (H): C 175.122 175.122 175.848 -0.726 RESID 72 (H): CA 55.935 55.935 56.639 -0.704 RESID 72 (H): CB 29.974 29.974 31.802 -1.828 RESID 72 (H): H 8.036 8.036 7.567 0.469 RESID 73 (S): N 116.302 116.302 114.001 2.301 RESID 73 (S): HA 4.313 4.313 3.801 0.512 RESID 73 (S): C 174.559 174.559 173.857 0.702 RESID 73 (S): CA 59.297 59.297 61.064 -1.767 RESID 73 (S): CB 63.522 63.522 62.237 1.285 RESID 73 (S): H 8.029 8.029 7.989 0.040 RESID 74 (K): N 122.545 122.545 122.869 -0.324 RESID 74 (K): HA 4.336 4.336 4.399 -0.063 RESID 74 (K): C 175.929 175.929 175.789 0.140 RESID 74 (K): CA 55.918 55.918 54.849 1.069 RESID 74 (K): CB 32.143 32.143 32.616 -0.473 RESID 74 (K): H 8.394 8.394 8.054 0.340 RESID 75 (L): N 123.393 123.393 122.417 0.976 RESID 75 (L): HA 4.402 4.402 4.423 -0.021 RESID 75 (L): C 176.575 176.575 176.312 0.263 RESID 75 (L): CA 54.697 54.697 53.681 1.016 RESID 75 (L): CB 43.481 43.481 42.731 0.750 RESID 75 (L): H 7.943 7.943 7.552 0.391 RESID 76 (E): N 123.357 123.357 125.884 -2.527 RESID 76 (E): HA 4.551 4.551 4.370 0.181 RESID 76 (E): C 177.445 177.445 177.126 0.319 RESID 76 (E): CA 54.962 54.962 55.763 -0.801 RESID 76 (E): CB 31.245 31.245 30.917 0.328 RESID 76 (E): H 9.136 9.136 8.545 0.591 RESID 77 (K): N 122.655 122.655 123.979 -1.324 RESID 77 (K): HA 3.830 3.830 3.920 -0.090 RESID 77 (K): C 177.908 177.908 178.341 -0.433 RESID 77 (K): CA 61.105 61.105 60.193 0.912 RESID 77 (K): CB 32.423 32.423 32.361 0.062 RESID 77 (K): H 8.858 8.858 8.773 0.085 RESID 78 (A): N 118.008 118.008 118.702 -0.694 RESID 78 (A): HA 3.892 3.892 4.186 -0.294 RESID 78 (A): C 179.758 179.758 179.711 0.047 RESID 78 (A): CA 55.456 55.456 54.719 0.737 RESID 78 (A): CB 17.839 17.839 18.030 -0.191 RESID 78 (A): H 9.131 9.131 8.359 0.772 RESID 79 (D): N 114.744 114.744 119.372 -4.628 RESID 79 (D): HA 4.346 4.346 4.573 -0.227 RESID 79 (D): C 178.104 178.104 178.481 -0.377 RESID 79 (D): CA 57.088 57.088 56.474 0.614 RESID 79 (D): CB 41.728 41.728 40.966 0.762 RESID 79 (D): H 7.052 7.052 7.837 -0.785 RESID 80 (I): N 119.398 119.398 120.844 -1.446 RESID 80 (I): HA 3.592 3.592 3.591 0.001 RESID 80 (I): C 179.567 179.567 177.955 1.612 RESID 80 (I): CA 64.201 64.201 65.970 -1.769 RESID 80 (I): CB 37.514 37.514 37.986 -0.472 RESID 80 (I): H 7.983 7.983 8.115 -0.132 RESID 81 (L): N 120.930 120.930 119.633 1.297 RESID 81 (L): HA 3.931 3.931 3.954 -0.023 RESID 81 (L): C 178.312 178.312 178.932 -0.620 RESID 81 (L): CA 58.588 58.588 58.837 -0.249 RESID 81 (L): CB 41.727 41.727 41.344 0.383 RESID 81 (L): H 8.171 8.171 7.997 0.174 RESID 82 (E): N 119.314 119.314 118.815 0.499 RESID 82 (E): HA 3.917 3.917 3.988 -0.071 RESID 82 (E): C 180.151 180.151 178.928 1.223 RESID 82 (E): CA 59.864 59.864 58.921 0.943 RESID 82 (E): CB 29.364 29.364 29.293 0.072 RESID 82 (E): H 7.984 7.984 7.985 -0.001 RESID 83 (M): N 118.669 118.669 121.338 -2.669 RESID 83 (M): HA 4.033 4.033 4.182 -0.149 RESID 83 (M): C 178.488 178.488 178.146 0.342 RESID 83 (M): CA 59.083 59.083 57.863 1.220 RESID 83 (M): CB 33.883 33.883 32.079 1.804 RESID 83 (M): H 8.639 8.639 7.977 0.662 RESID 84 (T): N 118.733 118.733 116.784 1.949 RESID 84 (T): HA 3.853 3.853 4.002 -0.149 RESID 84 (T): C 175.659 175.659 176.619 -0.960 RESID 84 (T): CA 68.029 68.029 66.935 1.094 RESID 84 (T): CB 67.595 67.595 68.621 -1.026 RESID 84 (T): H 7.946 7.946 7.717 0.229 RESID 85 (V): N 122.083 122.083 121.261 0.822 RESID 85 (V): HA 3.311 3.311 3.681 -0.370 RESID 85 (V): C 177.078 177.078 177.814 -0.736 RESID 85 (V): CA 67.381 67.381 66.270 1.111 RESID 85 (V): CB 32.168 32.168 30.959 1.210 RESID 85 (V): H 8.089 8.089 7.556 0.533 RESID 86 (K): N 117.409 117.409 119.703 -2.294 RESID 86 (K): HA 3.835 3.835 3.990 -0.155 RESID 86 (K): C 178.617 178.617 178.999 -0.382 RESID 86 (K): CA 60.014 60.014 59.892 0.121 RESID 86 (K): CB 32.336 32.336 32.175 0.161 RESID 86 (K): H 7.785 7.785 8.442 -0.657 RESID 87 (H): N 118.731 118.731 119.629 -0.898 RESID 87 (H): HA 4.513 4.513 4.393 0.120 RESID 87 (H): C 177.356 177.356 177.234 0.122 RESID 87 (H): CA 59.368 59.368 58.620 0.748 RESID 87 (H): CB 32.047 32.047 29.785 2.262 RESID 87 (H): H 8.055 8.055 8.347 -0.292 RESID 88 (L): N 117.189 117.189 120.814 -3.625 RESID 88 (L): C 180.158 180.158 178.534 1.624 RESID 88 (L): CA 57.927 57.927 57.938 -0.011 RESID 88 (L): CB 41.748 41.748 41.572 0.176 RESID 88 (L): H 8.450 8.450 8.012 0.438 RESID 89 (R): N 119.542 119.542 119.051 0.491 RESID 89 (R): HA 3.901 3.901 3.960 -0.059 RESID 89 (R): C 178.875 178.875 178.903 -0.028 RESID 89 (R): CA 59.667 59.667 58.123 1.544 RESID 89 (R): CB 29.542 29.542 28.809 0.733 RESID 89 (R): H 8.616 8.616 7.804 0.812 RESID 90 (N): N 118.676 118.676 118.940 -0.264 RESID 90 (N): HA 4.478 4.478 4.498 -0.020 RESID 90 (N): C 177.824 177.824 178.419 -0.595 RESID 90 (N): CA 55.393 55.393 55.829 -0.436 RESID 90 (N): CB 37.874 37.874 38.139 -0.265 RESID 90 (N): H 7.935 7.935 7.989 -0.054 RESID 91 (L): N 119.885 119.885 121.004 -1.119 RESID 91 (L): HA 4.045 4.045 4.002 0.043 RESID 91 (L): C 178.707 178.707 179.349 -0.642 RESID 91 (L): CA 56.705 56.705 57.703 -0.998 RESID 91 (L): CB 41.918 41.918 41.576 0.342 RESID 91 (L): H 7.890 7.890 8.316 -0.426 RESID 92 (Q): N 118.288 118.288 117.285 1.003 RESID 92 (Q): HA 4.149 4.149 4.119 0.030 RESID 92 (Q): C 176.562 176.562 177.472 -0.910 RESID 92 (Q): CA 57.055 57.055 58.238 -1.183 RESID 92 (Q): CB 28.937 28.937 28.717 0.220 RESID 92 (Q): H 7.683 7.683 8.075 -0.392 RESID 93 (R): N 119.664 119.664 114.864 4.800 RESID 93 (R): HA 4.238 4.238 4.585 -0.347 RESID 93 (R): C 175.928 175.928 176.203 -0.275 RESID 93 (R): CA 56.467 56.467 55.212 1.255 RESID 93 (R): CB 30.459 30.459 29.247 1.212 RESID 93 (R): H 7.786 7.786 7.709 0.077 RESID 94 (A): N 124.562 124.562 122.141 2.421 RESID 94 (A): HA 4.308 4.308 4.251 0.057 RESID 94 (A): C 176.753 176.753 176.778 -0.025 RESID 94 (A): CA 52.465 52.465 53.283 -0.818 RESID 94 (A): CB 19.023 19.023 19.133 -0.110 RESID 94 (A): H 8.017 8.017 7.625 0.392 N HA C CA CB H RESID 28 (P): ----- 0.261 -0.418 -1.532 0.208 ----- RESID 29 (K): 3.206 -0.152 1.080 0.540 -1.125 0.713 RESID 30 (T): -3.635 -0.159 0.901 -0.379 0.852 -0.314 RESID 31 (A): -1.213 -0.202 0.574 0.972 -0.237 0.377 RESID 32 (S): -3.741 0.066 0.187 -0.211 -0.304 -0.238 RESID 33 (E): -4.848 0.071 -0.121 0.255 0.702 -0.363 RESID 34 (H): -2.910 -0.002 -1.449 -1.018 -0.294 0.196 RESID 35 (R): 4.170 0.554 1.240 -2.038 1.329 0.286 RESID 36 (K): 1.992 -0.250 1.613 0.847 -0.005 0.218 RESID 37 (S): -2.468 -0.141 0.506 -0.247 -1.421 -0.286 RESID 38 (S): 1.761 -0.244 1.312 0.714 -1.911 0.726 RESID 39 (K): 2.720 -0.108 -1.861 2.677 -0.317 -0.080 RESID 40 (P): ----- 0.104 -0.537 -1.320 -0.213 ----- RESID 41 (I): 2.598 0.035 -0.038 -1.867 0.129 0.170 RESID 42 (M): 4.047 0.139 -0.674 -0.937 0.960 0.352 RESID 43 (E): 3.806 0.121 -0.893 -0.865 0.677 -0.310 RESID 44 (K): -0.062 0.040 -0.136 -0.475 0.117 0.429 RESID 45 (R): 1.926 0.296 -0.708 -1.567 -0.155 -0.274 RESID 46 (R): 2.098 -0.115 -0.338 0.337 0.088 0.316 RESID 47 (R): -1.279 -0.014 -0.500 -0.821 -0.441 -0.115 RESID 48 (A): 0.491 0.220 0.699 -0.472 -0.374 -0.497 RESID 49 (R): 0.927 ----- 0.690 -0.002 0.869 0.259 RESID 50 (I): 0.143 0.124 -0.396 -0.367 0.819 -0.512 RESID 51 (N): -0.280 -0.001 0.477 -0.384 -0.577 0.333 RESID 52 (E): 0.616 0.104 0.002 -0.066 -0.034 -0.269 RESID 53 (S): 0.163 ----- -0.427 1.146 ----- 0.032 RESID 54 (L): -0.737 -0.010 0.669 -0.132 -0.418 0.147 RESID 55 (S): -0.388 0.055 0.687 -0.994 -0.461 -0.734 RESID 56 (Q): -1.319 -0.055 0.997 0.304 0.293 0.101 RESID 57 (L): -3.118 -0.053 -1.174 -0.100 0.339 0.454 RESID 58 (K): -0.934 ----- -2.427 0.949 -0.191 0.089 RESID 59 (T): -3.952 -0.142 -0.409 -0.723 0.138 -0.484 RESID 60 (L): -0.793 0.023 0.984 -0.300 1.812 -0.437 RESID 61 (I): -0.181 0.187 -1.157 -2.618 0.243 1.149 RESID 62 (L): 0.111 0.004 1.152 0.195 -0.740 -0.167 RESID 63 (D): -1.504 0.071 0.891 0.071 -0.227 -0.241 RESID 64 (A): 1.729 -0.115 0.348 -0.236 -1.761 0.012 RESID 65 (L): 0.738 0.045 -0.100 -0.285 -0.440 0.125 RESID 66 (K): 1.454 0.061 0.238 0.124 0.714 0.054 RESID 67 (K): 1.091 0.243 -0.774 -2.741 0.647 0.296 RESID 68 (D): 6.526 -0.011 1.439 0.144 -0.865 0.341 RESID 69 (S): 1.896 -0.428 0.203 -0.223 -0.395 0.024 RESID 70 (S): 1.281 -0.046 -0.272 -1.424 -0.331 0.613 RESID 71 (R): 2.981 -0.023 0.814 -0.211 -0.016 -0.261 RESID 72 (H): 1.555 0.091 -0.726 -0.704 -1.828 0.469 RESID 73 (S): 2.301 0.512 0.702 -1.767 1.285 0.040 RESID 74 (K): -0.324 -0.063 0.140 1.069 -0.473 0.340 RESID 75 (L): 0.976 -0.021 0.263 1.016 0.750 0.391 RESID 76 (E): -2.527 0.181 0.319 -0.801 0.328 0.591 RESID 77 (K): -1.324 -0.090 -0.433 0.912 0.062 0.085 RESID 78 (A): -0.694 -0.294 0.047 0.737 -0.191 0.772 RESID 79 (D): -4.628 -0.227 -0.377 0.614 0.762 -0.785 RESID 80 (I): -1.446 0.001 1.612 -1.769 -0.472 -0.132 RESID 81 (L): 1.297 -0.023 -0.620 -0.249 0.383 0.174 RESID 82 (E): 0.499 -0.071 1.223 0.943 0.072 -0.001 RESID 83 (M): -2.669 -0.149 0.342 1.220 1.804 0.662 RESID 84 (T): 1.949 -0.149 -0.960 1.094 -1.026 0.229 RESID 85 (V): 0.822 -0.370 -0.736 1.111 1.210 0.533 RESID 86 (K): -2.294 -0.155 -0.382 0.121 0.161 -0.657 RESID 87 (H): -0.898 0.120 0.122 0.748 2.262 -0.292 RESID 88 (L): -3.625 ----- 1.624 -0.011 0.176 0.438 RESID 89 (R): 0.491 -0.059 -0.028 1.544 0.733 0.812 RESID 90 (N): -0.264 -0.020 -0.595 -0.436 -0.265 -0.054 RESID 91 (L): -1.119 0.043 -0.642 -0.998 0.342 -0.426 RESID 92 (Q): 1.003 0.030 -0.910 -1.183 0.220 -0.392 RESID 93 (R): 4.800 -0.347 -0.275 1.255 1.212 0.077 RESID 94 (A): 2.421 0.057 -0.025 -0.818 -0.110 0.392 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 65 Average Difference: -0.176 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 64 Average Difference: 0.009 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 67 Average Difference: -0.038 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 68 Average Difference: 0.179 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 67 Average Difference: -0.070 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 65 Average Difference: -0.085 +/- 0.408 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.743 -0.117 RESID 27 (K): CA 54.410 54.410 54.338 0.072 RESID 27 (K): CB 32.346 32.346 32.781 -0.435 RESID 28 (P): HA 4.402 4.402 4.522 -0.120 RESID 28 (P): C 176.815 176.815 176.501 0.314 RESID 28 (P): CA 62.876 62.876 62.206 0.670 RESID 28 (P): CB 32.162 32.162 32.686 -0.524 RESID 29 (K): N 122.449 122.449 121.114 1.335 RESID 29 (K): HA 4.297 4.297 4.123 0.174 RESID 29 (K): C 176.961 176.961 175.995 0.966 RESID 29 (K): CA 56.463 56.463 57.020 -0.557 RESID 29 (K): CB 32.816 32.816 32.389 0.427 RESID 29 (K): H 8.586 8.586 8.379 0.207 RESID 30 (T): N 115.695 115.695 120.082 -4.387 RESID 30 (T): HA 4.293 4.293 3.833 0.460 RESID 30 (T): C 174.354 174.354 173.591 0.763 RESID 30 (T): CA 61.555 61.555 62.233 -0.678 RESID 30 (T): CB 69.949 69.949 68.050 1.899 RESID 30 (T): H 8.219 8.219 8.358 -0.139 RESID 31 (A): N 125.923 125.923 128.854 -2.931 RESID 31 (A): HA 4.312 4.312 4.461 -0.149 RESID 31 (A): C 178.014 178.014 177.052 0.962 RESID 31 (A): CA 52.781 52.781 52.986 -0.205 RESID 31 (A): CB 19.125 19.125 19.731 -0.606 RESID 31 (A): H 8.505 8.505 8.431 0.074 RESID 32 (S): N 115.249 115.249 116.614 -1.365 RESID 32 (S): HA 4.338 4.338 4.792 -0.454 RESID 32 (S): C 174.783 174.783 173.858 0.925 RESID 32 (S): CA 58.633 58.633 57.244 1.389 RESID 32 (S): CB 63.475 63.475 63.629 -0.154 RESID 32 (S): H 8.365 8.365 7.961 0.404 RESID 33 (E): N 122.748 122.748 122.769 -0.021 RESID 33 (E): HA 4.205 4.205 4.228 -0.023 RESID 33 (E): C 176.411 176.411 175.976 0.435 RESID 33 (E): CA 56.678 56.678 58.146 -1.468 RESID 33 (E): CB 30.241 30.241 29.329 0.911 RESID 33 (E): H 8.390 8.390 8.648 -0.258 RESID 34 (H): N 120.453 120.453 120.677 -0.224 RESID 34 (H): HA 4.605 4.605 4.818 -0.213 RESID 34 (H): C 175.167 175.167 175.235 -0.068 RESID 34 (H): CA 56.035 56.035 55.933 0.102 RESID 34 (H): CB 29.938 29.938 30.193 -0.255 RESID 34 (H): H 8.431 8.431 8.174 0.257 RESID 35 (R): N 122.797 122.797 121.676 1.121 RESID 35 (R): HA 4.261 4.261 4.220 0.041 RESID 35 (R): C 176.411 176.411 175.599 0.812 RESID 35 (R): CA 56.306 56.306 56.181 0.125 RESID 35 (R): CB 30.587 30.587 31.009 -0.423 RESID 35 (R): H 8.419 8.419 7.918 0.501 RESID 36 (K): N 122.974 122.974 119.890 3.084 RESID 36 (K): HA 4.288 4.288 4.093 0.195 RESID 36 (K): C 176.738 176.738 175.032 1.706 RESID 36 (K): CA 56.514 56.514 56.729 -0.215 RESID 36 (K): CB 32.857 32.857 31.512 1.345 RESID 36 (K): H 8.482 8.482 8.191 0.291 RESID 37 (S): N 117.137 117.137 120.083 -2.946 RESID 37 (S): HA 4.469 4.469 4.627 -0.158 RESID 37 (S): C 174.495 174.495 174.093 0.402 RESID 37 (S): CA 58.115 58.115 58.141 -0.025 RESID 37 (S): CB 63.627 63.627 63.402 0.225 RESID 37 (S): H 8.410 8.410 8.255 0.155 RESID 38 (S): N 118.622 118.622 118.488 0.134 RESID 38 (S): HA 4.467 4.467 4.588 -0.121 RESID 38 (S): C 174.332 174.332 174.126 0.206 RESID 38 (S): CA 58.187 58.187 58.645 -0.458 RESID 38 (S): CB 63.703 63.703 64.064 -0.361 RESID 38 (S): H 8.456 8.456 8.403 0.053 RESID 39 (K): N 124.176 124.176 123.670 0.506 RESID 39 (K): HA 4.478 4.478 4.797 -0.319 RESID 39 (K): C 174.904 174.904 175.074 -0.170 RESID 39 (K): CA 56.707 56.707 53.287 3.420 RESID 39 (K): CB 31.595 31.595 32.885 -1.290 RESID 39 (K): H 8.489 8.489 7.825 0.664 RESID 40 (P): HA 4.401 4.401 4.274 0.127 RESID 40 (P): C 178.173 178.173 178.528 -0.355 RESID 40 (P): CA 64.315 64.315 65.270 -0.955 RESID 40 (P): CB 31.675 31.675 32.006 -0.331 RESID 41 (I): N 120.414 120.414 117.946 2.468 RESID 41 (I): HA 3.967 3.967 3.894 0.073 RESID 41 (I): C 177.393 177.393 177.501 -0.108 RESID 41 (I): CA 62.575 62.575 64.532 -1.957 RESID 41 (I): CB 37.900 37.900 37.803 0.097 RESID 41 (I): H 8.011 8.011 7.806 0.205 RESID 42 (M): N 122.411 122.411 117.951 4.460 RESID 42 (M): HA 4.330 4.330 4.167 0.163 RESID 42 (M): C 178.050 178.050 178.684 -0.634 RESID 42 (M): CA 56.959 56.959 58.064 -1.105 RESID 42 (M): CB 32.024 32.024 31.138 0.886 RESID 42 (M): H 8.335 8.335 8.057 0.278 RESID 43 (E): N 121.832 121.832 118.032 3.800 RESID 43 (E): HA 4.193 4.193 4.053 0.140 RESID 43 (E): C 177.835 177.835 178.861 -1.026 RESID 43 (E): CA 58.157 58.157 59.020 -0.863 RESID 43 (E): CB 29.543 29.543 28.783 0.760 RESID 43 (E): H 8.397 8.397 8.411 -0.014 RESID 44 (K): N 121.347 121.347 121.181 0.166 RESID 44 (K): HA 4.083 4.083 4.084 -0.001 RESID 44 (K): C 178.745 178.745 179.044 -0.299 RESID 44 (K): CA 58.846 58.846 59.077 -0.231 RESID 44 (K): CB 32.493 32.493 32.417 0.076 RESID 44 (K): H 8.124 8.124 7.680 0.444 RESID 45 (R): N 120.603 120.603 119.066 1.537 RESID 45 (R): HA 4.247 4.247 4.022 0.225 RESID 45 (R): C 178.025 178.025 178.577 -0.552 RESID 45 (R): CA 58.201 58.201 59.601 -1.400 RESID 45 (R): CB 29.888 29.888 30.155 -0.267 RESID 45 (R): H 8.219 8.219 8.300 -0.081 RESID 46 (R): N 121.714 121.714 119.902 1.812 RESID 46 (R): HA 3.908 3.908 3.981 -0.073 RESID 46 (R): C 177.855 177.855 178.071 -0.216 RESID 46 (R): CA 59.726 59.726 59.522 0.205 RESID 46 (R): CB 30.215 30.215 30.139 0.076 RESID 46 (R): H 8.245 8.245 8.311 -0.066 RESID 47 (R): N 118.469 118.469 119.623 -1.154 RESID 47 (R): HA 3.961 3.961 3.959 0.002 RESID 47 (R): C 177.899 177.899 178.192 -0.293 RESID 47 (R): CA 58.541 58.541 59.448 -0.907 RESID 47 (R): CB 29.704 29.704 29.992 -0.288 RESID 47 (R): H 8.233 8.233 8.320 -0.087 RESID 48 (A): N 121.720 121.720 121.212 0.508 RESID 48 (A): HA 4.205 4.205 3.979 0.226 RESID 48 (A): C 180.284 180.284 179.684 0.600 RESID 48 (A): CA 54.815 54.815 55.194 -0.380 RESID 48 (A): CB 18.025 18.025 18.356 -0.331 RESID 48 (A): H 7.962 7.962 7.927 0.035 RESID 49 (R): N 119.603 119.603 118.842 0.761 RESID 49 (R): C 179.589 179.589 179.156 0.433 RESID 49 (R): CA 59.291 59.291 59.317 -0.026 RESID 49 (R): CB 30.993 30.993 30.186 0.807 RESID 49 (R): H 8.103 8.103 7.763 0.340 RESID 50 (I): N 121.545 121.545 121.789 -0.244 RESID 50 (I): HA 3.662 3.662 3.630 0.032 RESID 50 (I): C 177.372 177.372 178.026 -0.654 RESID 50 (I): CA 65.302 65.302 65.654 -0.352 RESID 50 (I): CB 38.216 38.216 37.553 0.663 RESID 50 (I): H 8.145 8.145 8.598 -0.453 RESID 51 (N): N 117.894 117.894 117.879 0.015 RESID 51 (N): HA 4.407 4.407 4.425 -0.018 RESID 51 (N): C 178.725 178.725 178.416 0.309 RESID 51 (N): CA 56.205 56.205 56.524 -0.319 RESID 51 (N): CB 37.594 37.594 38.221 -0.627 RESID 51 (N): H 8.431 8.431 8.266 0.165 RESID 52 (E): N 121.612 121.612 120.262 1.350 RESID 52 (E): HA 4.205 4.205 4.160 0.045 RESID 52 (E): C 179.243 179.243 179.151 0.092 RESID 52 (E): CA 59.291 59.291 58.900 0.391 RESID 52 (E): CB 29.101 29.101 29.261 -0.160 RESID 52 (E): H 8.299 8.299 8.407 -0.108 RESID 53 (S): N 116.604 116.604 115.520 1.084 RESID 53 (S): C 176.283 176.283 176.815 -0.532 RESID 53 (S): CA 63.032 63.032 61.749 1.283 RESID 53 (S): H 8.254 8.254 8.540 -0.286 RESID 54 (L): N 121.925 121.925 123.129 -1.204 RESID 54 (L): HA 3.962 3.962 4.199 -0.237 RESID 54 (L): C 178.897 178.897 178.395 0.502 RESID 54 (L): CA 58.116 58.116 57.639 0.477 RESID 54 (L): CB 41.576 41.576 42.051 -0.475 RESID 54 (L): H 8.693 8.693 8.243 0.450 RESID 55 (S): N 114.515 114.515 115.707 -1.192 RESID 55 (S): HA 4.181 4.181 4.158 0.023 RESID 55 (S): C 177.381 177.381 176.699 0.682 RESID 55 (S): CA 61.568 61.568 62.007 -0.439 RESID 55 (S): CB 62.527 62.527 62.968 -0.440 RESID 55 (S): H 7.823 7.823 8.442 -0.619 RESID 56 (Q): N 120.605 120.605 121.922 -1.317 RESID 56 (Q): HA 4.087 4.087 4.154 -0.067 RESID 56 (Q): C 178.904 178.904 178.119 0.785 RESID 56 (Q): CA 58.679 58.679 58.169 0.510 RESID 56 (Q): CB 28.669 28.669 28.115 0.554 RESID 56 (Q): H 7.886 7.886 7.813 0.073 RESID 57 (L): N 120.488 120.488 122.756 -2.268 RESID 57 (L): HA 3.953 3.953 3.903 0.050 RESID 57 (L): C 177.406 177.406 178.382 -0.976 RESID 57 (L): CA 57.957 57.957 58.289 -0.332 RESID 57 (L): CB 41.486 41.486 42.035 -0.549 RESID 57 (L): H 8.845 8.845 7.948 0.897 RESID 58 (K): N 118.053 118.053 116.827 1.226 RESID 58 (K): C 176.891 176.891 179.008 -2.117 RESID 58 (K): CA 60.535 60.535 59.190 1.345 RESID 58 (K): CB 31.903 31.903 31.779 0.124 RESID 58 (K): H 8.145 8.145 8.224 -0.079 RESID 59 (T): N 112.948 112.948 117.905 -4.957 RESID 59 (T): HA 3.812 3.812 4.062 -0.250 RESID 59 (T): C 176.273 176.273 176.572 -0.299 RESID 59 (T): CA 66.367 66.367 66.582 -0.214 RESID 59 (T): CB 68.902 68.902 68.721 0.181 RESID 59 (T): H 7.393 7.393 7.651 -0.258 RESID 60 (L): N 120.435 120.435 121.313 -0.878 RESID 60 (L): HA 4.066 4.066 4.112 -0.046 RESID 60 (L): C 179.994 179.994 179.298 0.696 RESID 60 (L): CA 58.096 58.096 57.422 0.674 RESID 60 (L): CB 43.107 43.107 40.841 2.266 RESID 60 (L): H 8.005 8.005 8.472 -0.467 RESID 61 (I): N 120.041 120.041 120.476 -0.435 RESID 61 (I): HA 3.934 3.934 3.563 0.371 RESID 61 (I): C 176.957 176.957 178.106 -1.149 RESID 61 (I): CA 60.979 60.979 63.504 -2.525 RESID 61 (I): CB 37.229 37.229 37.050 0.179 RESID 61 (I): H 8.847 8.847 8.020 0.827 RESID 62 (L): N 121.236 121.236 120.640 0.596 RESID 62 (L): HA 3.909 3.909 3.921 -0.012 RESID 62 (L): C 179.562 179.562 178.317 1.245 RESID 62 (L): CA 58.035 58.035 57.840 0.195 RESID 62 (L): CB 40.219 40.219 40.918 -0.699 RESID 62 (L): H 7.944 7.944 8.419 -0.475 RESID 63 (D): N 117.983 117.983 118.676 -0.693 RESID 63 (D): HA 4.458 4.458 4.439 0.019 RESID 63 (D): C 178.858 178.858 177.496 1.362 RESID 63 (D): CA 56.964 56.964 56.416 0.548 RESID 63 (D): CB 40.822 40.822 40.910 -0.089 RESID 63 (D): H 7.844 7.844 8.005 -0.161 RESID 64 (A): N 122.425 122.425 120.639 1.786 RESID 64 (A): HA 4.086 4.086 4.194 -0.108 RESID 64 (A): C 179.354 179.354 178.504 0.850 RESID 64 (A): CA 54.396 54.396 54.211 0.185 RESID 64 (A): CB 17.785 17.785 19.488 -1.703 RESID 64 (A): H 7.869 7.869 7.562 0.307 RESID 65 (L): N 116.489 116.489 117.392 -0.903 RESID 65 (L): HA 4.222 4.222 4.429 -0.207 RESID 65 (L): C 176.661 176.661 176.536 0.125 RESID 65 (L): CA 54.642 54.642 55.201 -0.559 RESID 65 (L): CB 41.957 41.957 43.416 -1.460 RESID 65 (L): H 7.669 7.669 7.338 0.331 RESID 66 (K): N 118.229 118.229 117.850 0.379 RESID 66 (K): HA 4.058 4.058 4.113 -0.055 RESID 66 (K): C 176.651 176.651 175.976 0.675 RESID 66 (K): CA 57.100 57.100 56.988 0.112 RESID 66 (K): CB 30.249 30.249 29.201 1.048 RESID 66 (K): H 7.806 7.806 8.026 -0.220 RESID 67 (K): N 119.380 119.380 120.161 -0.781 RESID 67 (K): HA 4.278 4.278 4.131 0.147 RESID 67 (K): C 176.163 176.163 176.409 -0.246 RESID 67 (K): CA 55.658 55.658 58.195 -2.537 RESID 67 (K): CB 33.462 33.462 33.044 0.418 RESID 67 (K): H 8.249 8.249 8.056 0.193 RESID 68 (D): N 120.812 120.812 115.021 5.791 RESID 68 (D): HA 4.601 4.601 4.652 -0.051 RESID 68 (D): C 177.001 177.001 175.475 1.526 RESID 68 (D): CA 54.192 54.192 54.002 0.190 RESID 68 (D): CB 41.383 41.383 42.680 -1.297 RESID 68 (D): H 8.350 8.350 7.521 0.829 RESID 69 (S): N 119.061 119.061 119.649 -0.588 RESID 69 (S): HA 4.199 4.199 4.484 -0.285 RESID 69 (S): C 175.643 175.643 176.066 -0.423 RESID 69 (S): CA 59.636 59.636 60.127 -0.490 RESID 69 (S): CB 63.237 63.237 63.688 -0.451 RESID 69 (S): H 8.608 8.608 8.516 0.092 RESID 70 (S): N 118.325 118.325 119.569 -1.244 RESID 70 (S): HA 4.335 4.335 4.333 0.002 RESID 70 (S): C 175.275 175.275 176.441 -1.166 RESID 70 (S): CA 59.700 59.700 61.654 -1.954 RESID 70 (S): CB 63.243 63.243 63.088 0.155 RESID 70 (S): H 8.514 8.514 8.454 0.060 RESID 71 (R): N 121.317 121.317 120.602 0.715 RESID 71 (R): HA 4.231 4.231 4.208 0.023 RESID 71 (R): C 176.223 176.223 178.433 -2.210 RESID 71 (R): CA 56.368 56.368 58.026 -1.658 RESID 71 (R): CB 30.148 30.148 29.237 0.911 RESID 71 (R): H 7.965 7.965 9.062 -1.097 RESID 72 (H): N 118.894 118.894 119.805 -0.911 RESID 72 (H): HA 4.663 4.663 4.370 0.293 RESID 72 (H): C 175.122 175.122 176.163 -1.041 RESID 72 (H): CA 55.935 55.935 59.483 -3.549 RESID 72 (H): CB 29.974 29.974 29.762 0.212 RESID 72 (H): H 8.036 8.036 7.862 0.174 RESID 73 (S): N 116.302 116.302 114.512 1.790 RESID 73 (S): HA 4.313 4.313 4.355 -0.042 RESID 73 (S): C 174.559 174.559 174.470 0.089 RESID 73 (S): CA 59.297 59.297 59.736 -0.439 RESID 73 (S): CB 63.522 63.522 63.133 0.389 RESID 73 (S): H 8.029 8.029 7.844 0.185 RESID 74 (K): N 122.545 122.545 120.843 1.702 RESID 74 (K): HA 4.336 4.336 4.421 -0.085 RESID 74 (K): C 175.929 175.929 174.877 1.052 RESID 74 (K): CA 55.918 55.918 54.790 1.128 RESID 74 (K): CB 32.143 32.143 32.887 -0.744 RESID 74 (K): H 8.394 8.394 7.389 1.005 RESID 75 (L): N 123.393 123.393 122.767 0.626 RESID 75 (L): HA 4.402 4.402 4.328 0.074 RESID 75 (L): C 176.575 176.575 176.614 -0.039 RESID 75 (L): CA 54.697 54.697 54.182 0.515 RESID 75 (L): CB 43.481 43.481 41.494 1.987 RESID 75 (L): H 7.943 7.943 7.208 0.735 RESID 76 (E): N 123.357 123.357 123.669 -0.312 RESID 76 (E): HA 4.551 4.551 4.517 0.034 RESID 76 (E): C 177.445 177.445 176.717 0.728 RESID 76 (E): CA 54.962 54.962 55.136 -0.174 RESID 76 (E): CB 31.245 31.245 31.170 0.075 RESID 76 (E): H 9.136 9.136 8.421 0.715 RESID 77 (K): N 122.655 122.655 125.186 -2.531 RESID 77 (K): HA 3.830 3.830 3.883 -0.053 RESID 77 (K): C 177.908 177.908 177.720 0.188 RESID 77 (K): CA 61.105 61.105 60.293 0.812 RESID 77 (K): CB 32.423 32.423 32.123 0.300 RESID 77 (K): H 8.858 8.858 8.980 -0.122 RESID 78 (A): N 118.008 118.008 118.872 -0.864 RESID 78 (A): HA 3.892 3.892 4.090 -0.198 RESID 78 (A): C 179.758 179.758 179.440 0.318 RESID 78 (A): CA 55.456 55.456 54.794 0.662 RESID 78 (A): CB 17.839 17.839 17.986 -0.147 RESID 78 (A): H 9.131 9.131 8.281 0.850 RESID 79 (D): N 114.744 114.744 119.451 -4.707 RESID 79 (D): HA 4.346 4.346 4.517 -0.171 RESID 79 (D): C 178.104 178.104 178.463 -0.359 RESID 79 (D): CA 57.088 57.088 56.912 0.176 RESID 79 (D): CB 41.728 41.728 41.060 0.668 RESID 79 (D): H 7.052 7.052 7.776 -0.724 RESID 80 (I): N 119.398 119.398 120.874 -1.476 RESID 80 (I): HA 3.592 3.592 3.703 -0.111 RESID 80 (I): C 179.567 179.567 178.400 1.167 RESID 80 (I): CA 64.201 64.201 65.448 -1.247 RESID 80 (I): CB 37.514 37.514 37.953 -0.439 RESID 80 (I): H 7.983 7.983 8.145 -0.162 RESID 81 (L): N 120.930 120.930 120.479 0.451 RESID 81 (L): HA 3.931 3.931 3.869 0.062 RESID 81 (L): C 178.312 178.312 178.836 -0.524 RESID 81 (L): CA 58.588 58.588 58.640 -0.052 RESID 81 (L): CB 41.727 41.727 40.968 0.759 RESID 81 (L): H 8.171 8.171 8.259 -0.088 RESID 82 (E): N 119.314 119.314 118.928 0.386 RESID 82 (E): HA 3.917 3.917 3.951 -0.034 RESID 82 (E): C 180.151 180.151 178.946 1.205 RESID 82 (E): CA 59.864 59.864 59.319 0.545 RESID 82 (E): CB 29.364 29.364 29.542 -0.178 RESID 82 (E): H 7.984 7.984 7.797 0.187 RESID 83 (M): N 118.669 118.669 119.461 -0.792 RESID 83 (M): HA 4.033 4.033 4.186 -0.153 RESID 83 (M): C 178.488 178.488 178.503 -0.015 RESID 83 (M): CA 59.083 59.083 59.221 -0.138 RESID 83 (M): CB 33.883 33.883 32.720 1.163 RESID 83 (M): H 8.639 8.639 7.697 0.942 RESID 84 (T): N 118.733 118.733 116.737 1.996 RESID 84 (T): HA 3.853 3.853 4.045 -0.192 RESID 84 (T): C 175.659 175.659 176.578 -0.919 RESID 84 (T): CA 68.029 68.029 66.756 1.273 RESID 84 (T): CB 67.595 67.595 68.878 -1.283 RESID 84 (T): H 7.946 7.946 7.961 -0.015 RESID 85 (V): N 122.083 122.083 121.663 0.420 RESID 85 (V): HA 3.311 3.311 3.684 -0.373 RESID 85 (V): C 177.078 177.078 177.756 -0.678 RESID 85 (V): CA 67.381 67.381 66.372 1.009 RESID 85 (V): CB 32.168 32.168 30.972 1.196 RESID 85 (V): H 8.089 8.089 7.966 0.123 RESID 86 (K): N 117.409 117.409 119.113 -1.704 RESID 86 (K): HA 3.835 3.835 3.994 -0.159 RESID 86 (K): C 178.617 178.617 179.088 -0.471 RESID 86 (K): CA 60.014 60.014 59.752 0.262 RESID 86 (K): CB 32.336 32.336 32.210 0.126 RESID 86 (K): H 7.785 7.785 8.531 -0.746 RESID 87 (H): N 118.731 118.731 119.877 -1.146 RESID 87 (H): HA 4.513 4.513 4.392 0.121 RESID 87 (H): C 177.356 177.356 177.191 0.165 RESID 87 (H): CA 59.368 59.368 59.213 0.155 RESID 87 (H): CB 32.047 32.047 29.989 2.058 RESID 87 (H): H 8.055 8.055 8.130 -0.075 RESID 88 (L): N 117.189 117.189 120.163 -2.974 RESID 88 (L): C 180.158 180.158 178.717 1.441 RESID 88 (L): CA 57.927 57.927 57.553 0.374 RESID 88 (L): CB 41.748 41.748 41.127 0.621 RESID 88 (L): H 8.450 8.450 7.914 0.536 RESID 89 (R): N 119.542 119.542 119.253 0.289 RESID 89 (R): HA 3.901 3.901 3.977 -0.076 RESID 89 (R): C 178.875 178.875 178.787 0.088 RESID 89 (R): CA 59.667 59.667 58.321 1.346 RESID 89 (R): CB 29.542 29.542 29.037 0.505 RESID 89 (R): H 8.616 8.616 7.836 0.780 RESID 90 (N): N 118.676 118.676 119.207 -0.531 RESID 90 (N): HA 4.478 4.478 4.433 0.045 RESID 90 (N): C 177.824 177.824 177.625 0.199 RESID 90 (N): CA 55.393 55.393 55.934 -0.541 RESID 90 (N): CB 37.874 37.874 37.946 -0.072 RESID 90 (N): H 7.935 7.935 7.599 0.336 RESID 91 (L): N 119.885 119.885 119.904 -0.019 RESID 91 (L): HA 4.045 4.045 3.993 0.052 RESID 91 (L): C 178.707 178.707 179.110 -0.403 RESID 91 (L): CA 56.705 56.705 57.507 -0.802 RESID 91 (L): CB 41.918 41.918 41.511 0.407 RESID 91 (L): H 7.890 7.890 8.031 -0.141 RESID 92 (Q): N 118.288 118.288 116.350 1.938 RESID 92 (Q): HA 4.149 4.149 4.179 -0.030 RESID 92 (Q): C 176.562 176.562 177.072 -0.510 RESID 92 (Q): CA 57.055 57.055 57.649 -0.594 RESID 92 (Q): CB 28.937 28.937 28.702 0.235 RESID 92 (Q): H 7.683 7.683 8.023 -0.340 RESID 93 (R): N 119.664 119.664 116.327 3.337 RESID 93 (R): HA 4.238 4.238 4.491 -0.253 RESID 93 (R): C 175.928 175.928 175.790 0.138 RESID 93 (R): CA 56.467 56.467 55.344 1.123 RESID 93 (R): CB 30.459 30.459 30.305 0.154 RESID 93 (R): H 7.786 7.786 7.624 0.162 RESID 94 (A): N 124.562 124.562 122.423 2.139 RESID 94 (A): HA 4.308 4.308 3.920 0.388 RESID 94 (A): C 176.753 176.753 177.191 -0.438 RESID 94 (A): CA 52.465 52.465 52.774 -0.309 RESID 94 (A): CB 19.023 19.023 17.029 1.994 RESID 94 (A): H 8.017 8.017 7.792 0.225 N HA C CA CB H RESID 28 (P): ----- -0.120 0.314 0.670 -0.524 ----- RESID 29 (K): 1.335 0.174 0.966 -0.557 0.427 0.207 RESID 30 (T): -4.387 0.460 0.763 -0.678 1.899 -0.139 RESID 31 (A): -2.931 -0.149 0.962 -0.205 -0.606 0.074 RESID 32 (S): -1.365 -0.454 0.925 1.389 -0.154 0.404 RESID 33 (E): -0.021 -0.023 0.435 -1.468 0.911 -0.258 RESID 34 (H): -0.224 -0.213 -0.068 0.102 -0.255 0.257 RESID 35 (R): 1.121 0.041 0.812 0.125 -0.423 0.501 RESID 36 (K): 3.084 0.195 1.706 -0.215 1.345 0.291 RESID 37 (S): -2.946 -0.158 0.402 -0.025 0.225 0.155 RESID 38 (S): 0.134 -0.121 0.206 -0.458 -0.361 0.053 RESID 39 (K): 0.506 -0.319 -0.170 3.420 -1.290 0.664 RESID 40 (P): ----- 0.127 -0.355 -0.955 -0.331 ----- RESID 41 (I): 2.468 0.073 -0.108 -1.957 0.097 0.205 RESID 42 (M): 4.460 0.163 -0.634 -1.105 0.886 0.278 RESID 43 (E): 3.800 0.140 -1.026 -0.863 0.760 -0.014 RESID 44 (K): 0.166 -0.001 -0.299 -0.231 0.076 0.444 RESID 45 (R): 1.537 0.225 -0.552 -1.400 -0.267 -0.081 RESID 46 (R): 1.812 -0.073 -0.216 0.205 0.076 -0.066 RESID 47 (R): -1.154 0.002 -0.293 -0.907 -0.288 -0.087 RESID 48 (A): 0.508 0.226 0.600 -0.380 -0.331 0.035 RESID 49 (R): 0.761 ----- 0.433 -0.026 0.807 0.340 RESID 50 (I): -0.244 0.032 -0.654 -0.352 0.663 -0.453 RESID 51 (N): 0.015 -0.018 0.309 -0.319 -0.627 0.165 RESID 52 (E): 1.350 0.045 0.092 0.391 -0.160 -0.108 RESID 53 (S): 1.084 ----- -0.532 1.283 ----- -0.286 RESID 54 (L): -1.204 -0.237 0.502 0.477 -0.475 0.450 RESID 55 (S): -1.192 0.023 0.682 -0.439 -0.440 -0.619 RESID 56 (Q): -1.317 -0.067 0.785 0.510 0.554 0.073 RESID 57 (L): -2.268 0.050 -0.976 -0.332 -0.549 0.897 RESID 58 (K): 1.226 ----- -2.117 1.345 0.124 -0.079 RESID 59 (T): -4.957 -0.250 -0.299 -0.214 0.181 -0.258 RESID 60 (L): -0.878 -0.046 0.696 0.674 2.266 -0.467 RESID 61 (I): -0.435 0.371 -1.149 -2.525 0.179 0.827 RESID 62 (L): 0.596 -0.012 1.245 0.195 -0.699 -0.475 RESID 63 (D): -0.693 0.019 1.362 0.548 -0.089 -0.161 RESID 64 (A): 1.786 -0.108 0.850 0.185 -1.703 0.307 RESID 65 (L): -0.903 -0.207 0.125 -0.559 -1.460 0.331 RESID 66 (K): 0.379 -0.055 0.675 0.112 1.048 -0.220 RESID 67 (K): -0.781 0.147 -0.246 -2.537 0.418 0.193 RESID 68 (D): 5.791 -0.051 1.526 0.190 -1.297 0.829 RESID 69 (S): -0.588 -0.285 -0.423 -0.490 -0.451 0.092 RESID 70 (S): -1.244 0.002 -1.166 -1.954 0.155 0.060 RESID 71 (R): 0.715 0.023 -2.210 -1.658 0.911 -1.097 RESID 72 (H): -0.911 0.293 -1.041 -3.549 0.212 0.174 RESID 73 (S): 1.790 -0.042 0.089 -0.439 0.389 0.185 RESID 74 (K): 1.702 -0.085 1.052 1.128 -0.744 1.005 RESID 75 (L): 0.626 0.074 -0.039 0.515 1.987 0.735 RESID 76 (E): -0.312 0.034 0.728 -0.174 0.075 0.715 RESID 77 (K): -2.531 -0.053 0.188 0.812 0.300 -0.122 RESID 78 (A): -0.864 -0.198 0.318 0.662 -0.147 0.850 RESID 79 (D): -4.707 -0.171 -0.359 0.176 0.668 -0.724 RESID 80 (I): -1.476 -0.111 1.167 -1.247 -0.439 -0.162 RESID 81 (L): 0.451 0.062 -0.524 -0.052 0.759 -0.088 RESID 82 (E): 0.386 -0.034 1.205 0.545 -0.178 0.187 RESID 83 (M): -0.792 -0.153 -0.015 -0.138 1.163 0.942 RESID 84 (T): 1.996 -0.192 -0.919 1.273 -1.283 -0.015 RESID 85 (V): 0.420 -0.373 -0.678 1.009 1.196 0.123 RESID 86 (K): -1.704 -0.159 -0.471 0.262 0.126 -0.746 RESID 87 (H): -1.146 0.121 0.165 0.155 2.058 -0.075 RESID 88 (L): -2.974 ----- 1.441 0.374 0.621 0.536 RESID 89 (R): 0.289 -0.076 0.088 1.346 0.505 0.780 RESID 90 (N): -0.531 0.045 0.199 -0.541 -0.072 0.336 RESID 91 (L): -0.019 0.052 -0.403 -0.802 0.407 -0.141 RESID 92 (Q): 1.938 -0.030 -0.510 -0.594 0.235 -0.340 RESID 93 (R): 3.337 -0.253 0.138 1.123 0.154 0.162 RESID 94 (A): 2.139 0.388 -0.438 -0.309 1.994 0.225 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 65 Average Difference: -0.031 +/- 2.007 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 64 Average Difference: 0.022 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 67 Average Difference: -0.079 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 68 Average Difference: 0.138 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 67 Average Difference: -0.161 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 65 Average Difference: -0.120 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.646 -0.020 RESID 27 (K): CA 54.410 54.410 54.740 -0.330 RESID 27 (K): CB 32.346 32.346 33.197 -0.850 RESID 28 (P): HA 4.402 4.402 4.302 0.100 RESID 28 (P): C 176.815 176.815 177.051 -0.236 RESID 28 (P): CA 62.876 62.876 63.808 -0.932 RESID 28 (P): CB 32.162 32.162 32.283 -0.121 RESID 29 (K): N 122.449 122.449 115.358 7.091 RESID 29 (K): HA 4.297 4.297 4.050 0.247 RESID 29 (K): C 176.961 176.961 176.374 0.587 RESID 29 (K): CA 56.463 56.463 58.473 -2.010 RESID 29 (K): CB 32.816 32.816 31.390 1.426 RESID 29 (K): H 8.586 8.586 8.370 0.216 RESID 30 (T): N 115.695 115.695 114.351 1.344 RESID 30 (T): HA 4.293 4.293 4.484 -0.191 RESID 30 (T): C 174.354 174.354 172.887 1.467 RESID 30 (T): CA 61.555 61.555 62.088 -0.533 RESID 30 (T): CB 69.949 69.949 70.805 -0.855 RESID 30 (T): H 8.219 8.219 7.964 0.255 RESID 31 (A): N 125.923 125.923 130.962 -5.039 RESID 31 (A): HA 4.312 4.312 4.382 -0.070 RESID 31 (A): C 178.014 178.014 176.537 1.477 RESID 31 (A): CA 52.781 52.781 52.117 0.664 RESID 31 (A): CB 19.125 19.125 17.568 1.557 RESID 31 (A): H 8.505 8.505 8.656 -0.151 RESID 32 (S): N 115.249 115.249 116.362 -1.113 RESID 32 (S): HA 4.338 4.338 4.473 -0.135 RESID 32 (S): C 174.783 174.783 172.677 2.106 RESID 32 (S): CA 58.633 58.633 57.377 1.256 RESID 32 (S): CB 63.475 63.475 65.375 -1.900 RESID 32 (S): H 8.365 8.365 7.663 0.702 RESID 33 (E): N 122.748 122.748 121.697 1.051 RESID 33 (E): HA 4.205 4.205 4.272 -0.067 RESID 33 (E): C 176.411 176.411 176.279 0.132 RESID 33 (E): CA 56.678 56.678 56.211 0.467 RESID 33 (E): CB 30.241 30.241 30.003 0.238 RESID 33 (E): H 8.390 8.390 8.611 -0.221 RESID 34 (H): N 120.453 120.453 125.927 -5.474 RESID 34 (H): HA 4.605 4.605 4.511 0.094 RESID 34 (H): C 175.167 175.167 175.193 -0.026 RESID 34 (H): CA 56.035 56.035 56.905 -0.870 RESID 34 (H): CB 29.938 29.938 28.849 1.089 RESID 34 (H): H 8.431 8.431 8.824 -0.393 RESID 35 (R): N 122.797 122.797 123.501 -0.704 RESID 35 (R): HA 4.261 4.261 4.452 -0.191 RESID 35 (R): C 176.411 176.411 175.726 0.685 RESID 35 (R): CA 56.306 56.306 56.689 -0.383 RESID 35 (R): CB 30.587 30.587 31.764 -1.177 RESID 35 (R): H 8.419 8.419 8.484 -0.065 RESID 36 (K): N 122.974 122.974 116.987 5.987 RESID 36 (K): HA 4.288 4.288 4.487 -0.199 RESID 36 (K): C 176.738 176.738 174.969 1.769 RESID 36 (K): CA 56.514 56.514 56.404 0.110 RESID 36 (K): CB 32.857 32.857 33.627 -0.770 RESID 36 (K): H 8.482 8.482 7.907 0.575 RESID 37 (S): N 117.137 117.137 116.182 0.955 RESID 37 (S): HA 4.469 4.469 4.702 -0.233 RESID 37 (S): C 174.495 174.495 173.789 0.706 RESID 37 (S): CA 58.115 58.115 58.320 -0.205 RESID 37 (S): CB 63.627 63.627 63.313 0.314 RESID 37 (S): H 8.410 8.410 8.776 -0.366 RESID 38 (S): N 118.622 118.622 115.707 2.915 RESID 38 (S): HA 4.467 4.467 4.667 -0.200 RESID 38 (S): C 174.332 174.332 172.443 1.889 RESID 38 (S): CA 58.187 58.187 57.843 0.344 RESID 38 (S): CB 63.703 63.703 64.683 -0.980 RESID 38 (S): H 8.456 8.456 7.847 0.609 RESID 39 (K): N 124.176 124.176 123.397 0.779 RESID 39 (K): HA 4.478 4.478 4.664 -0.186 RESID 39 (K): C 174.904 174.904 175.869 -0.965 RESID 39 (K): CA 56.707 56.707 53.588 3.119 RESID 39 (K): CB 31.595 31.595 32.548 -0.953 RESID 39 (K): H 8.489 8.489 8.446 0.043 RESID 40 (P): HA 4.401 4.401 4.272 0.129 RESID 40 (P): C 178.173 178.173 178.806 -0.633 RESID 40 (P): CA 64.315 64.315 65.443 -1.128 RESID 40 (P): CB 31.675 31.675 31.942 -0.267 RESID 41 (I): N 120.414 120.414 117.533 2.881 RESID 41 (I): HA 3.967 3.967 3.927 0.040 RESID 41 (I): C 177.393 177.393 177.478 -0.085 RESID 41 (I): CA 62.575 62.575 64.477 -1.902 RESID 41 (I): CB 37.900 37.900 37.783 0.117 RESID 41 (I): H 8.011 8.011 7.849 0.162 RESID 42 (M): N 122.411 122.411 118.364 4.047 RESID 42 (M): HA 4.330 4.330 4.221 0.109 RESID 42 (M): C 178.050 178.050 178.673 -0.623 RESID 42 (M): CA 56.959 56.959 57.906 -0.946 RESID 42 (M): CB 32.024 32.024 31.138 0.886 RESID 42 (M): H 8.335 8.335 7.956 0.379 RESID 43 (E): N 121.832 121.832 118.477 3.355 RESID 43 (E): HA 4.193 4.193 4.061 0.132 RESID 43 (E): C 177.835 177.835 178.863 -1.028 RESID 43 (E): CA 58.157 58.157 59.131 -0.974 RESID 43 (E): CB 29.543 29.543 28.845 0.698 RESID 43 (E): H 8.397 8.397 8.800 -0.403 RESID 44 (K): N 121.347 121.347 121.233 0.114 RESID 44 (K): HA 4.083 4.083 4.080 0.003 RESID 44 (K): C 178.745 178.745 178.945 -0.200 RESID 44 (K): CA 58.846 58.846 59.166 -0.320 RESID 44 (K): CB 32.493 32.493 32.416 0.077 RESID 44 (K): H 8.124 8.124 7.679 0.445 RESID 45 (R): N 120.603 120.603 119.096 1.507 RESID 45 (R): HA 4.247 4.247 3.986 0.261 RESID 45 (R): C 178.025 178.025 178.794 -0.769 RESID 45 (R): CA 58.201 58.201 59.697 -1.496 RESID 45 (R): CB 29.888 29.888 30.142 -0.254 RESID 45 (R): H 8.219 8.219 8.265 -0.046 RESID 46 (R): N 121.714 121.714 119.735 1.979 RESID 46 (R): HA 3.908 3.908 4.019 -0.111 RESID 46 (R): C 177.855 177.855 178.182 -0.327 RESID 46 (R): CA 59.726 59.726 59.463 0.263 RESID 46 (R): CB 30.215 30.215 30.187 0.028 RESID 46 (R): H 8.245 8.245 8.448 -0.203 RESID 47 (R): N 118.469 118.469 119.695 -1.226 RESID 47 (R): HA 3.961 3.961 3.999 -0.038 RESID 47 (R): C 177.899 177.899 178.325 -0.426 RESID 47 (R): CA 58.541 58.541 59.374 -0.833 RESID 47 (R): CB 29.704 29.704 30.059 -0.355 RESID 47 (R): H 8.233 8.233 8.341 -0.108 RESID 48 (A): N 121.720 121.720 121.354 0.366 RESID 48 (A): HA 4.205 4.205 3.974 0.231 RESID 48 (A): C 180.284 180.284 179.128 1.156 RESID 48 (A): CA 54.815 54.815 55.411 -0.596 RESID 48 (A): CB 18.025 18.025 18.253 -0.229 RESID 48 (A): H 7.962 7.962 8.198 -0.236 RESID 49 (R): N 119.603 119.603 119.243 0.360 RESID 49 (R): C 179.589 179.589 178.726 0.863 RESID 49 (R): CA 59.291 59.291 59.139 0.152 RESID 49 (R): CB 30.993 30.993 30.197 0.796 RESID 49 (R): H 8.103 8.103 7.659 0.444 RESID 50 (I): N 121.545 121.545 120.689 0.856 RESID 50 (I): HA 3.662 3.662 3.516 0.146 RESID 50 (I): C 177.372 177.372 177.825 -0.453 RESID 50 (I): CA 65.302 65.302 65.624 -0.322 RESID 50 (I): CB 38.216 38.216 37.505 0.711 RESID 50 (I): H 8.145 8.145 8.552 -0.407 RESID 51 (N): N 117.894 117.894 118.328 -0.434 RESID 51 (N): HA 4.407 4.407 4.374 0.033 RESID 51 (N): C 178.725 178.725 178.271 0.454 RESID 51 (N): CA 56.205 56.205 56.713 -0.508 RESID 51 (N): CB 37.594 37.594 38.249 -0.655 RESID 51 (N): H 8.431 8.431 8.315 0.116 RESID 52 (E): N 121.612 121.612 120.181 1.431 RESID 52 (E): HA 4.205 4.205 4.086 0.119 RESID 52 (E): C 179.243 179.243 179.234 0.009 RESID 52 (E): CA 59.291 59.291 59.192 0.099 RESID 52 (E): CB 29.101 29.101 29.050 0.051 RESID 52 (E): H 8.299 8.299 8.609 -0.310 RESID 53 (S): N 116.604 116.604 115.352 1.252 RESID 53 (S): C 176.283 176.283 176.908 -0.625 RESID 53 (S): CA 63.032 63.032 60.721 2.311 RESID 53 (S): H 8.254 8.254 8.235 0.019 RESID 54 (L): N 121.925 121.925 123.021 -1.096 RESID 54 (L): HA 3.962 3.962 3.992 -0.030 RESID 54 (L): C 178.897 178.897 178.259 0.638 RESID 54 (L): CA 58.116 58.116 58.218 -0.102 RESID 54 (L): CB 41.576 41.576 41.874 -0.298 RESID 54 (L): H 8.693 8.693 8.651 0.042 RESID 55 (S): N 114.515 114.515 114.950 -0.435 RESID 55 (S): HA 4.181 4.181 4.046 0.135 RESID 55 (S): C 177.381 177.381 176.641 0.740 RESID 55 (S): CA 61.568 61.568 62.642 -1.074 RESID 55 (S): CB 62.527 62.527 62.927 -0.400 RESID 55 (S): H 7.823 7.823 8.607 -0.784 RESID 56 (Q): N 120.605 120.605 121.501 -0.896 RESID 56 (Q): HA 4.087 4.087 4.188 -0.101 RESID 56 (Q): C 178.904 178.904 177.960 0.944 RESID 56 (Q): CA 58.679 58.679 58.140 0.539 RESID 56 (Q): CB 28.669 28.669 28.349 0.320 RESID 56 (Q): H 7.886 7.886 7.754 0.132 RESID 57 (L): N 120.488 120.488 123.206 -2.718 RESID 57 (L): HA 3.953 3.953 3.958 -0.005 RESID 57 (L): C 177.406 177.406 178.166 -0.760 RESID 57 (L): CA 57.957 57.957 58.627 -0.670 RESID 57 (L): CB 41.486 41.486 42.033 -0.547 RESID 57 (L): H 8.845 8.845 8.106 0.739 RESID 58 (K): N 118.053 118.053 117.179 0.874 RESID 58 (K): C 176.891 176.891 179.043 -2.152 RESID 58 (K): CA 60.535 60.535 59.504 1.031 RESID 58 (K): CB 31.903 31.903 31.670 0.233 RESID 58 (K): H 8.145 8.145 8.114 0.031 RESID 59 (T): N 112.948 112.948 117.851 -4.903 RESID 59 (T): HA 3.812 3.812 4.298 -0.486 RESID 59 (T): C 176.273 176.273 176.787 -0.514 RESID 59 (T): CA 66.367 66.367 66.325 0.042 RESID 59 (T): CB 68.902 68.902 68.771 0.131 RESID 59 (T): H 7.393 7.393 7.636 -0.243 RESID 60 (L): N 120.435 120.435 121.798 -1.363 RESID 60 (L): HA 4.066 4.066 4.080 -0.014 RESID 60 (L): C 179.994 179.994 179.011 0.983 RESID 60 (L): CA 58.096 58.096 58.103 -0.007 RESID 60 (L): CB 43.107 43.107 41.444 1.663 RESID 60 (L): H 8.005 8.005 8.393 -0.388 RESID 61 (I): N 120.041 120.041 120.048 -0.007 RESID 61 (I): HA 3.934 3.934 3.511 0.423 RESID 61 (I): C 176.957 176.957 178.072 -1.115 RESID 61 (I): CA 60.979 60.979 64.162 -3.183 RESID 61 (I): CB 37.229 37.229 36.910 0.320 RESID 61 (I): H 8.847 8.847 8.472 0.375 RESID 62 (L): N 121.236 121.236 119.478 1.758 RESID 62 (L): HA 3.909 3.909 3.958 -0.049 RESID 62 (L): C 179.562 179.562 178.718 0.844 RESID 62 (L): CA 58.035 58.035 57.569 0.466 RESID 62 (L): CB 40.219 40.219 40.421 -0.202 RESID 62 (L): H 7.944 7.944 8.175 -0.231 RESID 63 (D): N 117.983 117.983 119.393 -1.410 RESID 63 (D): HA 4.458 4.458 4.381 0.077 RESID 63 (D): C 178.858 178.858 176.861 1.997 RESID 63 (D): CA 56.964 56.964 56.753 0.211 RESID 63 (D): CB 40.822 40.822 41.627 -0.805 RESID 63 (D): H 7.844 7.844 7.581 0.263 RESID 64 (A): N 122.425 122.425 120.038 2.387 RESID 64 (A): HA 4.086 4.086 4.185 -0.099 RESID 64 (A): C 179.354 179.354 179.215 0.139 RESID 64 (A): CA 54.396 54.396 54.332 0.064 RESID 64 (A): CB 17.785 17.785 19.222 -1.437 RESID 64 (A): H 7.869 7.869 7.672 0.197 RESID 65 (L): N 116.489 116.489 115.287 1.202 RESID 65 (L): HA 4.222 4.222 4.345 -0.123 RESID 65 (L): C 176.661 176.661 176.511 0.150 RESID 65 (L): CA 54.642 54.642 55.059 -0.417 RESID 65 (L): CB 41.957 41.957 43.068 -1.111 RESID 65 (L): H 7.669 7.669 7.623 0.046 RESID 66 (K): N 118.229 118.229 116.686 1.543 RESID 66 (K): HA 4.058 4.058 3.922 0.136 RESID 66 (K): C 176.651 176.651 176.403 0.248 RESID 66 (K): CA 57.100 57.100 56.888 0.212 RESID 66 (K): CB 30.249 30.249 29.974 0.275 RESID 66 (K): H 7.806 7.806 7.692 0.114 RESID 67 (K): N 119.380 119.380 118.078 1.302 RESID 67 (K): HA 4.278 4.278 4.119 0.159 RESID 67 (K): C 176.163 176.163 176.201 -0.038 RESID 67 (K): CA 55.658 55.658 58.218 -2.560 RESID 67 (K): CB 33.462 33.462 32.827 0.635 RESID 67 (K): H 8.249 8.249 8.297 -0.048 RESID 68 (D): N 120.812 120.812 116.737 4.075 RESID 68 (D): HA 4.601 4.601 4.769 -0.168 RESID 68 (D): C 177.001 177.001 175.719 1.282 RESID 68 (D): CA 54.192 54.192 53.833 0.359 RESID 68 (D): CB 41.383 41.383 43.520 -2.137 RESID 68 (D): H 8.350 8.350 7.865 0.485 RESID 69 (S): N 119.061 119.061 118.090 0.971 RESID 69 (S): HA 4.199 4.199 4.282 -0.083 RESID 69 (S): C 175.643 175.643 176.318 -0.675 RESID 69 (S): CA 59.636 59.636 60.702 -1.066 RESID 69 (S): CB 63.237 63.237 63.413 -0.176 RESID 69 (S): H 8.608 8.608 8.640 -0.032 RESID 70 (S): N 118.325 118.325 118.299 0.026 RESID 70 (S): HA 4.335 4.335 4.311 0.024 RESID 70 (S): C 175.275 175.275 175.406 -0.131 RESID 70 (S): CA 59.700 59.700 60.222 -0.522 RESID 70 (S): CB 63.243 63.243 62.903 0.341 RESID 70 (S): H 8.514 8.514 8.275 0.239 RESID 71 (R): N 121.317 121.317 116.731 4.586 RESID 71 (R): HA 4.231 4.231 4.101 0.130 RESID 71 (R): C 176.223 176.223 178.523 -2.300 RESID 71 (R): CA 56.368 56.368 58.134 -1.766 RESID 71 (R): CB 30.148 30.148 29.423 0.725 RESID 71 (R): H 7.965 7.965 7.951 0.014 RESID 72 (H): N 118.894 118.894 120.753 -1.859 RESID 72 (H): HA 4.663 4.663 4.308 0.355 RESID 72 (H): C 175.122 175.122 176.368 -1.246 RESID 72 (H): CA 55.935 55.935 59.054 -3.119 RESID 72 (H): CB 29.974 29.974 30.056 -0.082 RESID 72 (H): H 8.036 8.036 7.757 0.279 RESID 73 (S): N 116.302 116.302 112.502 3.800 RESID 73 (S): HA 4.313 4.313 4.299 0.014 RESID 73 (S): C 174.559 174.559 174.731 -0.172 RESID 73 (S): CA 59.297 59.297 59.416 -0.119 RESID 73 (S): CB 63.522 63.522 63.025 0.497 RESID 73 (S): H 8.029 8.029 7.908 0.121 RESID 74 (K): N 122.545 122.545 121.126 1.419 RESID 74 (K): HA 4.336 4.336 4.447 -0.111 RESID 74 (K): C 175.929 175.929 174.714 1.215 RESID 74 (K): CA 55.918 55.918 55.239 0.679 RESID 74 (K): CB 32.143 32.143 32.299 -0.156 RESID 74 (K): H 8.394 8.394 7.473 0.921 RESID 75 (L): N 123.393 123.393 122.813 0.580 RESID 75 (L): HA 4.402 4.402 4.259 0.143 RESID 75 (L): C 176.575 176.575 176.671 -0.096 RESID 75 (L): CA 54.697 54.697 54.891 -0.194 RESID 75 (L): CB 43.481 43.481 42.175 1.306 RESID 75 (L): H 7.943 7.943 7.627 0.316 RESID 76 (E): N 123.357 123.357 123.381 -0.024 RESID 76 (E): HA 4.551 4.551 4.452 0.099 RESID 76 (E): C 177.445 177.445 177.036 0.409 RESID 76 (E): CA 54.962 54.962 55.027 -0.065 RESID 76 (E): CB 31.245 31.245 30.994 0.251 RESID 76 (E): H 9.136 9.136 8.466 0.670 RESID 77 (K): N 122.655 122.655 124.400 -1.745 RESID 77 (K): HA 3.830 3.830 3.811 0.019 RESID 77 (K): C 177.908 177.908 178.021 -0.113 RESID 77 (K): CA 61.105 61.105 60.515 0.590 RESID 77 (K): CB 32.423 32.423 32.235 0.188 RESID 77 (K): H 8.858 8.858 8.868 -0.010 RESID 78 (A): N 118.008 118.008 119.288 -1.280 RESID 78 (A): HA 3.892 3.892 4.050 -0.158 RESID 78 (A): C 179.758 179.758 179.817 -0.059 RESID 78 (A): CA 55.456 55.456 54.760 0.697 RESID 78 (A): CB 17.839 17.839 18.111 -0.272 RESID 78 (A): H 9.131 9.131 8.285 0.846 RESID 79 (D): N 114.744 114.744 118.419 -3.675 RESID 79 (D): HA 4.346 4.346 4.530 -0.184 RESID 79 (D): C 178.104 178.104 178.426 -0.322 RESID 79 (D): CA 57.088 57.088 56.620 0.469 RESID 79 (D): CB 41.728 41.728 40.993 0.735 RESID 79 (D): H 7.052 7.052 7.848 -0.796 RESID 80 (I): N 119.398 119.398 120.992 -1.594 RESID 80 (I): HA 3.592 3.592 3.718 -0.126 RESID 80 (I): C 179.567 179.567 177.847 1.720 RESID 80 (I): CA 64.201 64.201 65.260 -1.059 RESID 80 (I): CB 37.514 37.514 38.131 -0.617 RESID 80 (I): H 7.983 7.983 7.654 0.329 RESID 81 (L): N 120.930 120.930 119.714 1.216 RESID 81 (L): HA 3.931 3.931 3.966 -0.035 RESID 81 (L): C 178.312 178.312 179.981 -1.669 RESID 81 (L): CA 58.588 58.588 57.918 0.670 RESID 81 (L): CB 41.727 41.727 41.343 0.384 RESID 81 (L): H 8.171 8.171 8.494 -0.323 RESID 82 (E): N 119.314 119.314 120.004 -0.690 RESID 82 (E): HA 3.917 3.917 3.931 -0.014 RESID 82 (E): C 180.151 180.151 178.624 1.527 RESID 82 (E): CA 59.864 59.864 59.477 0.387 RESID 82 (E): CB 29.364 29.364 29.492 -0.128 RESID 82 (E): H 7.984 7.984 7.761 0.223 RESID 83 (M): N 118.669 118.669 118.882 -0.213 RESID 83 (M): HA 4.033 4.033 4.141 -0.108 RESID 83 (M): C 178.488 178.488 178.415 0.073 RESID 83 (M): CA 59.083 59.083 58.417 0.666 RESID 83 (M): CB 33.883 33.883 32.264 1.619 RESID 83 (M): H 8.639 8.639 7.705 0.934 RESID 84 (T): N 118.733 118.733 115.708 3.025 RESID 84 (T): HA 3.853 3.853 4.084 -0.231 RESID 84 (T): C 175.659 175.659 176.891 -1.232 RESID 84 (T): CA 68.029 68.029 66.352 1.677 RESID 84 (T): CB 67.595 67.595 68.256 -0.661 RESID 84 (T): H 7.946 7.946 7.720 0.226 RESID 85 (V): N 122.083 122.083 122.287 -0.204 RESID 85 (V): HA 3.311 3.311 3.565 -0.254 RESID 85 (V): C 177.078 177.078 178.067 -0.989 RESID 85 (V): CA 67.381 67.381 66.607 0.774 RESID 85 (V): CB 32.168 32.168 31.291 0.877 RESID 85 (V): H 8.089 8.089 7.636 0.453 RESID 86 (K): N 117.409 117.409 118.340 -0.931 RESID 86 (K): HA 3.835 3.835 4.049 -0.214 RESID 86 (K): C 178.617 178.617 179.205 -0.588 RESID 86 (K): CA 60.014 60.014 58.758 1.256 RESID 86 (K): CB 32.336 32.336 31.617 0.719 RESID 86 (K): H 7.785 7.785 8.595 -0.810 RESID 87 (H): N 118.731 118.731 120.368 -1.637 RESID 87 (H): HA 4.513 4.513 4.437 0.076 RESID 87 (H): C 177.356 177.356 177.326 0.030 RESID 87 (H): CA 59.368 59.368 58.865 0.503 RESID 87 (H): CB 32.047 32.047 30.094 1.953 RESID 87 (H): H 8.055 8.055 7.845 0.210 RESID 88 (L): N 117.189 117.189 121.142 -3.953 RESID 88 (L): C 180.158 180.158 178.898 1.260 RESID 88 (L): CA 57.927 57.927 58.535 -0.608 RESID 88 (L): CB 41.748 41.748 41.278 0.470 RESID 88 (L): H 8.450 8.450 8.416 0.034 RESID 89 (R): N 119.542 119.542 118.487 1.055 RESID 89 (R): HA 3.901 3.901 3.908 -0.007 RESID 89 (R): C 178.875 178.875 178.789 0.086 RESID 89 (R): CA 59.667 59.667 59.113 0.554 RESID 89 (R): CB 29.542 29.542 29.485 0.057 RESID 89 (R): H 8.616 8.616 7.907 0.709 RESID 90 (N): N 118.676 118.676 118.517 0.159 RESID 90 (N): HA 4.478 4.478 4.457 0.021 RESID 90 (N): C 177.824 177.824 178.354 -0.530 RESID 90 (N): CA 55.393 55.393 55.801 -0.408 RESID 90 (N): CB 37.874 37.874 38.158 -0.284 RESID 90 (N): H 7.935 7.935 7.729 0.206 RESID 91 (L): N 119.885 119.885 119.719 0.166 RESID 91 (L): HA 4.045 4.045 4.055 -0.010 RESID 91 (L): C 178.707 178.707 178.109 0.598 RESID 91 (L): CA 56.705 56.705 57.041 -0.336 RESID 91 (L): CB 41.918 41.918 41.467 0.451 RESID 91 (L): H 7.890 7.890 8.272 -0.382 RESID 92 (Q): N 118.288 118.288 116.907 1.381 RESID 92 (Q): HA 4.149 4.149 4.225 -0.076 RESID 92 (Q): C 176.562 176.562 177.534 -0.972 RESID 92 (Q): CA 57.055 57.055 57.411 -0.356 RESID 92 (Q): CB 28.937 28.937 29.156 -0.219 RESID 92 (Q): H 7.683 7.683 7.588 0.095 RESID 93 (R): N 119.664 119.664 116.119 3.545 RESID 93 (R): HA 4.238 4.238 4.561 -0.323 RESID 93 (R): C 175.928 175.928 176.677 -0.749 RESID 93 (R): CA 56.467 56.467 55.980 0.487 RESID 93 (R): CB 30.459 30.459 29.606 0.853 RESID 93 (R): H 7.786 7.786 7.907 -0.121 RESID 94 (A): N 124.562 124.562 121.888 2.674 RESID 94 (A): HA 4.308 4.308 4.242 0.066 RESID 94 (A): C 176.753 176.753 177.092 -0.339 RESID 94 (A): CA 52.465 52.465 53.316 -0.852 RESID 94 (A): CB 19.023 19.023 18.779 0.244 RESID 94 (A): H 8.017 8.017 8.188 -0.171 N HA C CA CB H RESID 28 (P): ----- 0.100 -0.236 -0.932 -0.121 ----- RESID 29 (K): 7.091 0.247 0.587 -2.010 1.426 0.216 RESID 30 (T): 1.344 -0.191 1.467 -0.533 -0.855 0.255 RESID 31 (A): -5.039 -0.070 1.477 0.664 1.557 -0.151 RESID 32 (S): -1.113 -0.135 2.106 1.256 -1.900 0.702 RESID 33 (E): 1.051 -0.067 0.132 0.467 0.238 -0.221 RESID 34 (H): -5.474 0.094 -0.026 -0.870 1.089 -0.393 RESID 35 (R): -0.704 -0.191 0.685 -0.383 -1.177 -0.065 RESID 36 (K): 5.987 -0.199 1.769 0.110 -0.770 0.575 RESID 37 (S): 0.955 -0.233 0.706 -0.205 0.314 -0.366 RESID 38 (S): 2.915 -0.200 1.889 0.344 -0.980 0.609 RESID 39 (K): 0.779 -0.186 -0.965 3.119 -0.953 0.043 RESID 40 (P): ----- 0.129 -0.633 -1.128 -0.267 ----- RESID 41 (I): 2.881 0.040 -0.085 -1.902 0.117 0.162 RESID 42 (M): 4.047 0.109 -0.623 -0.946 0.886 0.379 RESID 43 (E): 3.355 0.132 -1.028 -0.974 0.698 -0.403 RESID 44 (K): 0.114 0.003 -0.200 -0.320 0.077 0.445 RESID 45 (R): 1.507 0.261 -0.769 -1.496 -0.254 -0.046 RESID 46 (R): 1.979 -0.111 -0.327 0.263 0.028 -0.203 RESID 47 (R): -1.226 -0.038 -0.426 -0.833 -0.355 -0.108 RESID 48 (A): 0.366 0.231 1.156 -0.596 -0.229 -0.236 RESID 49 (R): 0.360 ----- 0.863 0.152 0.796 0.444 RESID 50 (I): 0.856 0.146 -0.453 -0.322 0.711 -0.407 RESID 51 (N): -0.434 0.033 0.454 -0.508 -0.655 0.116 RESID 52 (E): 1.431 0.119 0.009 0.099 0.051 -0.310 RESID 53 (S): 1.252 ----- -0.625 2.311 ----- 0.019 RESID 54 (L): -1.096 -0.030 0.638 -0.102 -0.298 0.042 RESID 55 (S): -0.435 0.135 0.740 -1.074 -0.400 -0.784 RESID 56 (Q): -0.896 -0.101 0.944 0.539 0.320 0.132 RESID 57 (L): -2.718 -0.005 -0.760 -0.670 -0.547 0.739 RESID 58 (K): 0.874 ----- -2.152 1.031 0.233 0.031 RESID 59 (T): -4.903 -0.486 -0.514 0.042 0.131 -0.243 RESID 60 (L): -1.363 -0.014 0.983 -0.007 1.663 -0.388 RESID 61 (I): -0.007 0.423 -1.115 -3.183 0.320 0.375 RESID 62 (L): 1.758 -0.049 0.844 0.466 -0.202 -0.231 RESID 63 (D): -1.410 0.077 1.997 0.211 -0.805 0.263 RESID 64 (A): 2.387 -0.099 0.139 0.064 -1.437 0.197 RESID 65 (L): 1.202 -0.123 0.150 -0.417 -1.111 0.046 RESID 66 (K): 1.543 0.136 0.248 0.212 0.275 0.114 RESID 67 (K): 1.302 0.159 -0.038 -2.560 0.635 -0.048 RESID 68 (D): 4.075 -0.168 1.282 0.359 -2.137 0.485 RESID 69 (S): 0.971 -0.083 -0.675 -1.066 -0.176 -0.032 RESID 70 (S): 0.026 0.024 -0.131 -0.522 0.341 0.239 RESID 71 (R): 4.586 0.130 -2.300 -1.766 0.725 0.014 RESID 72 (H): -1.859 0.355 -1.246 -3.119 -0.082 0.279 RESID 73 (S): 3.800 0.014 -0.172 -0.119 0.497 0.121 RESID 74 (K): 1.419 -0.111 1.215 0.679 -0.156 0.921 RESID 75 (L): 0.580 0.143 -0.096 -0.194 1.306 0.316 RESID 76 (E): -0.024 0.099 0.409 -0.065 0.251 0.670 RESID 77 (K): -1.745 0.019 -0.113 0.590 0.188 -0.010 RESID 78 (A): -1.280 -0.158 -0.059 0.697 -0.272 0.846 RESID 79 (D): -3.675 -0.184 -0.322 0.469 0.735 -0.796 RESID 80 (I): -1.594 -0.126 1.720 -1.059 -0.617 0.329 RESID 81 (L): 1.216 -0.035 -1.669 0.670 0.384 -0.323 RESID 82 (E): -0.690 -0.014 1.527 0.387 -0.128 0.223 RESID 83 (M): -0.213 -0.108 0.073 0.666 1.619 0.934 RESID 84 (T): 3.025 -0.231 -1.232 1.677 -0.661 0.226 RESID 85 (V): -0.204 -0.254 -0.989 0.774 0.877 0.453 RESID 86 (K): -0.931 -0.214 -0.588 1.256 0.719 -0.810 RESID 87 (H): -1.637 0.076 0.030 0.503 1.953 0.210 RESID 88 (L): -3.953 ----- 1.260 -0.608 0.470 0.034 RESID 89 (R): 1.055 -0.007 0.086 0.554 0.057 0.709 RESID 90 (N): 0.159 0.021 -0.530 -0.408 -0.284 0.206 RESID 91 (L): 0.166 -0.010 0.598 -0.336 0.451 -0.382 RESID 92 (Q): 1.381 -0.076 -0.972 -0.356 -0.219 0.095 RESID 93 (R): 3.545 -0.323 -0.749 0.487 0.853 -0.121 RESID 94 (A): 2.674 0.066 -0.339 -0.852 0.244 -0.171 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 65 Average Difference: -0.483 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 64 Average Difference: 0.018 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 67 Average Difference: -0.075 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 68 Average Difference: 0.171 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 67 Average Difference: -0.065 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 65 Average Difference: -0.092 +/- 0.394 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.817 -0.191 RESID 27 (K): CA 54.410 54.410 55.282 -0.872 RESID 27 (K): CB 32.346 32.346 32.829 -0.483 RESID 28 (P): HA 4.402 4.402 4.419 -0.017 RESID 28 (P): C 176.815 176.815 175.486 1.329 RESID 28 (P): CA 62.876 62.876 63.375 -0.499 RESID 28 (P): CB 32.162 32.162 32.230 -0.068 RESID 29 (K): N 122.449 122.449 121.280 1.169 RESID 29 (K): HA 4.297 4.297 4.575 -0.278 RESID 29 (K): C 176.961 176.961 175.570 1.391 RESID 29 (K): CA 56.463 56.463 55.057 1.406 RESID 29 (K): CB 32.816 32.816 33.648 -0.832 RESID 29 (K): H 8.586 8.586 8.143 0.443 RESID 30 (T): N 115.695 115.695 116.250 -0.555 RESID 30 (T): HA 4.293 4.293 4.524 -0.231 RESID 30 (T): C 174.354 174.354 174.167 0.187 RESID 30 (T): CA 61.555 61.555 62.828 -1.272 RESID 30 (T): CB 69.949 69.949 68.416 1.533 RESID 30 (T): H 8.219 8.219 8.442 -0.223 RESID 31 (A): N 125.923 125.923 129.292 -3.369 RESID 31 (A): HA 4.312 4.312 4.447 -0.135 RESID 31 (A): C 178.014 178.014 176.685 1.329 RESID 31 (A): CA 52.781 52.781 52.501 0.280 RESID 31 (A): CB 19.125 19.125 19.811 -0.686 RESID 31 (A): H 8.505 8.505 8.779 -0.274 RESID 32 (S): N 115.249 115.249 112.882 2.367 RESID 32 (S): HA 4.338 4.338 4.429 -0.091 RESID 32 (S): C 174.783 174.783 173.898 0.885 RESID 32 (S): CA 58.633 58.633 56.744 1.889 RESID 32 (S): CB 63.475 63.475 64.384 -0.909 RESID 32 (S): H 8.365 8.365 7.231 1.134 RESID 33 (E): N 122.748 122.748 121.970 0.778 RESID 33 (E): HA 4.205 4.205 4.203 0.002 RESID 33 (E): C 176.411 176.411 176.652 -0.241 RESID 33 (E): CA 56.678 56.678 56.682 -0.004 RESID 33 (E): CB 30.241 30.241 30.103 0.138 RESID 33 (E): H 8.390 8.390 8.689 -0.299 RESID 34 (H): N 120.453 120.453 115.486 4.967 RESID 34 (H): HA 4.605 4.605 4.254 0.351 RESID 34 (H): C 175.167 175.167 174.246 0.921 RESID 34 (H): CA 56.035 56.035 57.147 -1.112 RESID 34 (H): CB 29.938 29.938 29.350 0.588 RESID 34 (H): H 8.431 8.431 7.528 0.903 RESID 35 (R): N 122.797 122.797 120.268 2.529 RESID 35 (R): HA 4.261 4.261 4.490 -0.229 RESID 35 (R): C 176.411 176.411 173.972 2.439 RESID 35 (R): CA 56.306 56.306 55.553 0.753 RESID 35 (R): CB 30.587 30.587 32.663 -2.076 RESID 35 (R): H 8.419 8.419 8.436 -0.017 RESID 36 (K): N 122.974 122.974 121.582 1.392 RESID 36 (K): HA 4.288 4.288 4.550 -0.262 RESID 36 (K): C 176.738 176.738 174.543 2.195 RESID 36 (K): CA 56.514 56.514 56.727 -0.213 RESID 36 (K): CB 32.857 32.857 33.945 -1.088 RESID 36 (K): H 8.482 8.482 8.329 0.153 RESID 37 (S): N 117.137 117.137 121.180 -4.043 RESID 37 (S): HA 4.469 4.469 4.796 -0.327 RESID 37 (S): C 174.495 174.495 174.844 -0.349 RESID 37 (S): CA 58.115 58.115 58.757 -0.641 RESID 37 (S): CB 63.627 63.627 65.627 -2.000 RESID 37 (S): H 8.410 8.410 9.595 -1.185 RESID 38 (S): N 118.622 118.622 116.964 1.658 RESID 38 (S): HA 4.467 4.467 4.484 -0.017 RESID 38 (S): C 174.332 174.332 173.025 1.307 RESID 38 (S): CA 58.187 58.187 58.924 -0.737 RESID 38 (S): CB 63.703 63.703 64.406 -0.703 RESID 38 (S): H 8.456 8.456 9.004 -0.548 RESID 39 (K): N 124.176 124.176 122.992 1.184 RESID 39 (K): HA 4.478 4.478 4.846 -0.368 RESID 39 (K): C 174.904 174.904 175.110 -0.206 RESID 39 (K): CA 56.707 56.707 52.690 4.017 RESID 39 (K): CB 31.595 31.595 32.885 -1.290 RESID 39 (K): H 8.489 8.489 8.102 0.387 RESID 40 (P): HA 4.401 4.401 4.303 0.098 RESID 40 (P): C 178.173 178.173 178.748 -0.575 RESID 40 (P): CA 64.315 64.315 65.511 -1.196 RESID 40 (P): CB 31.675 31.675 31.982 -0.307 RESID 41 (I): N 120.414 120.414 117.546 2.868 RESID 41 (I): HA 3.967 3.967 3.917 0.050 RESID 41 (I): C 177.393 177.393 177.513 -0.120 RESID 41 (I): CA 62.575 62.575 64.510 -1.935 RESID 41 (I): CB 37.900 37.900 37.796 0.104 RESID 41 (I): H 8.011 8.011 7.843 0.168 RESID 42 (M): N 122.411 122.411 118.274 4.137 RESID 42 (M): HA 4.330 4.330 4.213 0.117 RESID 42 (M): C 178.050 178.050 178.629 -0.579 RESID 42 (M): CA 56.959 56.959 57.861 -0.902 RESID 42 (M): CB 32.024 32.024 31.118 0.906 RESID 42 (M): H 8.335 8.335 8.036 0.299 RESID 43 (E): N 121.832 121.832 118.001 3.831 RESID 43 (E): HA 4.193 4.193 4.116 0.077 RESID 43 (E): C 177.835 177.835 179.046 -1.211 RESID 43 (E): CA 58.157 58.157 58.865 -0.708 RESID 43 (E): CB 29.543 29.543 29.006 0.536 RESID 43 (E): H 8.397 8.397 8.697 -0.300 RESID 44 (K): N 121.347 121.347 121.511 -0.164 RESID 44 (K): HA 4.083 4.083 4.136 -0.053 RESID 44 (K): C 178.745 178.745 178.742 0.003 RESID 44 (K): CA 58.846 58.846 58.437 0.409 RESID 44 (K): CB 32.493 32.493 32.349 0.144 RESID 44 (K): H 8.124 8.124 7.733 0.391 RESID 45 (R): N 120.603 120.603 119.329 1.274 RESID 45 (R): HA 4.247 4.247 4.037 0.210 RESID 45 (R): C 178.025 178.025 178.776 -0.751 RESID 45 (R): CA 58.201 58.201 59.675 -1.474 RESID 45 (R): CB 29.888 29.888 30.239 -0.351 RESID 45 (R): H 8.219 8.219 8.172 0.047 RESID 46 (R): N 121.714 121.714 119.654 2.060 RESID 46 (R): HA 3.908 3.908 4.034 -0.126 RESID 46 (R): C 177.855 177.855 178.057 -0.202 RESID 46 (R): CA 59.726 59.726 59.378 0.348 RESID 46 (R): CB 30.215 30.215 30.150 0.065 RESID 46 (R): H 8.245 8.245 8.444 -0.199 RESID 47 (R): N 118.469 118.469 119.731 -1.262 RESID 47 (R): HA 3.961 3.961 3.989 -0.028 RESID 47 (R): C 177.899 177.899 178.217 -0.318 RESID 47 (R): CA 58.541 58.541 59.378 -0.837 RESID 47 (R): CB 29.704 29.704 30.031 -0.327 RESID 47 (R): H 8.233 8.233 8.030 0.203 RESID 48 (A): N 121.720 121.720 121.340 0.380 RESID 48 (A): HA 4.205 4.205 4.003 0.203 RESID 48 (A): C 180.284 180.284 179.774 0.510 RESID 48 (A): CA 54.815 54.815 55.227 -0.412 RESID 48 (A): CB 18.025 18.025 18.048 -0.023 RESID 48 (A): H 7.962 7.962 8.070 -0.108 RESID 49 (R): N 119.603 119.603 118.573 1.030 RESID 49 (R): C 179.589 179.589 179.184 0.405 RESID 49 (R): CA 59.291 59.291 59.423 -0.132 RESID 49 (R): CB 30.993 30.993 30.131 0.862 RESID 49 (R): H 8.103 8.103 7.565 0.538 RESID 50 (I): N 121.545 121.545 121.182 0.363 RESID 50 (I): HA 3.662 3.662 3.534 0.128 RESID 50 (I): C 177.372 177.372 177.802 -0.430 RESID 50 (I): CA 65.302 65.302 65.602 -0.300 RESID 50 (I): CB 38.216 38.216 37.437 0.779 RESID 50 (I): H 8.145 8.145 8.503 -0.358 RESID 51 (N): N 117.894 117.894 118.109 -0.215 RESID 51 (N): HA 4.407 4.407 4.395 0.012 RESID 51 (N): C 178.725 178.725 178.324 0.401 RESID 51 (N): CA 56.205 56.205 56.788 -0.583 RESID 51 (N): CB 37.594 37.594 38.236 -0.642 RESID 51 (N): H 8.431 8.431 8.289 0.142 RESID 52 (E): N 121.612 121.612 121.097 0.515 RESID 52 (E): HA 4.205 4.205 4.091 0.114 RESID 52 (E): C 179.243 179.243 179.295 -0.052 RESID 52 (E): CA 59.291 59.291 59.546 -0.255 RESID 52 (E): CB 29.101 29.101 29.663 -0.562 RESID 52 (E): H 8.299 8.299 8.743 -0.444 RESID 53 (S): N 116.604 116.604 116.012 0.592 RESID 53 (S): C 176.283 176.283 176.529 -0.246 RESID 53 (S): CA 63.032 63.032 62.041 0.991 RESID 53 (S): H 8.254 8.254 8.332 -0.078 RESID 54 (L): N 121.925 121.925 122.430 -0.505 RESID 54 (L): HA 3.962 3.962 4.105 -0.143 RESID 54 (L): C 178.897 178.897 177.975 0.922 RESID 54 (L): CA 58.116 58.116 57.778 0.338 RESID 54 (L): CB 41.576 41.576 41.995 -0.419 RESID 54 (L): H 8.693 8.693 8.381 0.312 RESID 55 (S): N 114.515 114.515 115.501 -0.986 RESID 55 (S): HA 4.181 4.181 4.083 0.098 RESID 55 (S): C 177.381 177.381 177.020 0.361 RESID 55 (S): CA 61.568 61.568 61.953 -0.385 RESID 55 (S): CB 62.527 62.527 62.823 -0.296 RESID 55 (S): H 7.823 7.823 8.543 -0.720 RESID 56 (Q): N 120.605 120.605 121.760 -1.155 RESID 56 (Q): HA 4.087 4.087 4.184 -0.097 RESID 56 (Q): C 178.904 178.904 178.224 0.680 RESID 56 (Q): CA 58.679 58.679 58.151 0.528 RESID 56 (Q): CB 28.669 28.669 28.050 0.619 RESID 56 (Q): H 7.886 7.886 7.750 0.136 RESID 57 (L): N 120.488 120.488 122.971 -2.483 RESID 57 (L): HA 3.953 3.953 3.917 0.036 RESID 57 (L): C 177.406 177.406 178.381 -0.975 RESID 57 (L): CA 57.957 57.957 58.331 -0.374 RESID 57 (L): CB 41.486 41.486 41.830 -0.344 RESID 57 (L): H 8.845 8.845 8.083 0.762 RESID 58 (K): N 118.053 118.053 118.711 -0.658 RESID 58 (K): C 176.891 176.891 179.033 -2.142 RESID 58 (K): CA 60.535 60.535 60.017 0.519 RESID 58 (K): CB 31.903 31.903 32.383 -0.480 RESID 58 (K): H 8.145 8.145 8.259 -0.114 RESID 59 (T): N 112.948 112.948 116.196 -3.248 RESID 59 (T): HA 3.812 3.812 4.103 -0.291 RESID 59 (T): C 176.273 176.273 176.752 -0.479 RESID 59 (T): CA 66.367 66.367 66.716 -0.349 RESID 59 (T): CB 68.902 68.902 68.937 -0.035 RESID 59 (T): H 7.393 7.393 7.957 -0.564 RESID 60 (L): N 120.435 120.435 121.545 -1.110 RESID 60 (L): HA 4.066 4.066 4.028 0.038 RESID 60 (L): C 179.994 179.994 178.946 1.048 RESID 60 (L): CA 58.096 58.096 57.648 0.449 RESID 60 (L): CB 43.107 43.107 41.606 1.501 RESID 60 (L): H 8.005 8.005 8.348 -0.343 RESID 61 (I): N 120.041 120.041 120.164 -0.123 RESID 61 (I): HA 3.934 3.934 3.681 0.253 RESID 61 (I): C 176.957 176.957 177.914 -0.957 RESID 61 (I): CA 60.979 60.979 63.545 -2.566 RESID 61 (I): CB 37.229 37.229 36.939 0.290 RESID 61 (I): H 8.847 8.847 8.515 0.332 RESID 62 (L): N 121.236 121.236 120.542 0.694 RESID 62 (L): HA 3.909 3.909 3.972 -0.063 RESID 62 (L): C 179.562 179.562 178.283 1.279 RESID 62 (L): CA 58.035 58.035 57.568 0.467 RESID 62 (L): CB 40.219 40.219 40.831 -0.612 RESID 62 (L): H 7.944 7.944 8.046 -0.102 RESID 63 (D): N 117.983 117.983 119.085 -1.102 RESID 63 (D): HA 4.458 4.458 4.397 0.061 RESID 63 (D): C 178.858 178.858 177.140 1.718 RESID 63 (D): CA 56.964 56.964 56.912 0.052 RESID 63 (D): CB 40.822 40.822 41.179 -0.357 RESID 63 (D): H 7.844 7.844 7.753 0.090 RESID 64 (A): N 122.425 122.425 120.236 2.189 RESID 64 (A): HA 4.086 4.086 4.242 -0.156 RESID 64 (A): C 179.354 179.354 179.217 0.137 RESID 64 (A): CA 54.396 54.396 54.340 0.056 RESID 64 (A): CB 17.785 17.785 19.117 -1.332 RESID 64 (A): H 7.869 7.869 7.618 0.251 RESID 65 (L): N 116.489 116.489 116.089 0.400 RESID 65 (L): HA 4.222 4.222 4.234 -0.012 RESID 65 (L): C 176.661 176.661 176.646 0.015 RESID 65 (L): CA 54.642 54.642 55.246 -0.604 RESID 65 (L): CB 41.957 41.957 42.686 -0.729 RESID 65 (L): H 7.669 7.669 7.767 -0.098 RESID 66 (K): N 118.229 118.229 117.503 0.726 RESID 66 (K): HA 4.058 4.058 4.016 0.042 RESID 66 (K): C 176.651 176.651 176.073 0.578 RESID 66 (K): CA 57.100 57.100 57.007 0.093 RESID 66 (K): CB 30.249 30.249 29.419 0.830 RESID 66 (K): H 7.806 7.806 7.805 0.001 RESID 67 (K): N 119.380 119.380 120.038 -0.658 RESID 67 (K): HA 4.278 4.278 4.162 0.116 RESID 67 (K): C 176.163 176.163 176.773 -0.610 RESID 67 (K): CA 55.658 55.658 57.579 -1.921 RESID 67 (K): CB 33.462 33.462 33.043 0.419 RESID 67 (K): H 8.249 8.249 8.338 -0.089 RESID 68 (D): N 120.812 120.812 115.509 5.303 RESID 68 (D): HA 4.601 4.601 4.645 -0.044 RESID 68 (D): C 177.001 177.001 175.195 1.806 RESID 68 (D): CA 54.192 54.192 53.585 0.607 RESID 68 (D): CB 41.383 41.383 43.104 -1.721 RESID 68 (D): H 8.350 8.350 7.729 0.621 RESID 69 (S): N 119.061 119.061 117.484 1.577 RESID 69 (S): HA 4.199 4.199 4.440 -0.241 RESID 69 (S): C 175.643 175.643 175.679 -0.036 RESID 69 (S): CA 59.636 59.636 59.258 0.378 RESID 69 (S): CB 63.237 63.237 63.858 -0.622 RESID 69 (S): H 8.608 8.608 8.630 -0.022 RESID 70 (S): N 118.325 118.325 117.407 0.918 RESID 70 (S): HA 4.335 4.335 4.257 0.078 RESID 70 (S): C 175.275 175.275 175.847 -0.572 RESID 70 (S): CA 59.700 59.700 61.890 -2.190 RESID 70 (S): CB 63.243 63.243 63.334 -0.090 RESID 70 (S): H 8.514 8.514 9.084 -0.570 RESID 71 (R): N 121.317 121.317 118.238 3.079 RESID 71 (R): HA 4.231 4.231 4.103 0.128 RESID 71 (R): C 176.223 176.223 177.107 -0.884 RESID 71 (R): CA 56.368 56.368 57.775 -1.407 RESID 71 (R): CB 30.148 30.148 29.368 0.780 RESID 71 (R): H 7.965 7.965 7.917 0.048 RESID 72 (H): N 118.894 118.894 117.592 1.302 RESID 72 (H): HA 4.663 4.663 4.462 0.201 RESID 72 (H): C 175.122 175.122 177.404 -2.282 RESID 72 (H): CA 55.935 55.935 58.718 -2.783 RESID 72 (H): CB 29.974 29.974 30.419 -0.445 RESID 72 (H): H 8.036 8.036 7.727 0.309 RESID 73 (S): N 116.302 116.302 114.626 1.676 RESID 73 (S): HA 4.313 4.313 4.291 0.022 RESID 73 (S): C 174.559 174.559 174.780 -0.221 RESID 73 (S): CA 59.297 59.297 60.068 -0.771 RESID 73 (S): CB 63.522 63.522 63.369 0.153 RESID 73 (S): H 8.029 8.029 7.803 0.226 RESID 74 (K): N 122.545 122.545 120.378 2.167 RESID 74 (K): HA 4.336 4.336 4.394 -0.058 RESID 74 (K): C 175.929 175.929 175.427 0.502 RESID 74 (K): CA 55.918 55.918 54.340 1.578 RESID 74 (K): CB 32.143 32.143 32.214 -0.071 RESID 74 (K): H 8.394 8.394 7.350 1.044 RESID 75 (L): N 123.393 123.393 122.959 0.434 RESID 75 (L): HA 4.402 4.402 4.258 0.144 RESID 75 (L): C 176.575 176.575 176.527 0.048 RESID 75 (L): CA 54.697 54.697 54.776 -0.079 RESID 75 (L): CB 43.481 43.481 41.674 1.807 RESID 75 (L): H 7.943 7.943 7.215 0.728 RESID 76 (E): N 123.357 123.357 124.643 -1.286 RESID 76 (E): HA 4.551 4.551 4.429 0.122 RESID 76 (E): C 177.445 177.445 176.911 0.534 RESID 76 (E): CA 54.962 54.962 55.090 -0.128 RESID 76 (E): CB 31.245 31.245 31.290 -0.044 RESID 76 (E): H 9.136 9.136 8.343 0.793 RESID 77 (K): N 122.655 122.655 123.441 -0.786 RESID 77 (K): HA 3.830 3.830 3.896 -0.066 RESID 77 (K): C 177.908 177.908 178.078 -0.170 RESID 77 (K): CA 61.105 61.105 60.367 0.738 RESID 77 (K): CB 32.423 32.423 32.147 0.276 RESID 77 (K): H 8.858 8.858 8.809 0.049 RESID 78 (A): N 118.008 118.008 119.275 -1.267 RESID 78 (A): HA 3.892 3.892 4.086 -0.194 RESID 78 (A): C 179.758 179.758 179.717 0.041 RESID 78 (A): CA 55.456 55.456 54.849 0.607 RESID 78 (A): CB 17.839 17.839 18.114 -0.275 RESID 78 (A): H 9.131 9.131 8.387 0.744 RESID 79 (D): N 114.744 114.744 119.725 -4.981 RESID 79 (D): HA 4.346 4.346 4.494 -0.148 RESID 79 (D): C 178.104 178.104 178.656 -0.552 RESID 79 (D): CA 57.088 57.088 57.634 -0.546 RESID 79 (D): CB 41.728 41.728 41.172 0.556 RESID 79 (D): H 7.052 7.052 7.687 -0.635 RESID 80 (I): N 119.398 119.398 121.556 -2.158 RESID 80 (I): HA 3.592 3.592 3.596 -0.004 RESID 80 (I): C 179.567 179.567 178.098 1.469 RESID 80 (I): CA 64.201 64.201 65.856 -1.655 RESID 80 (I): CB 37.514 37.514 37.874 -0.360 RESID 80 (I): H 7.983 7.983 8.363 -0.380 RESID 81 (L): N 120.930 120.930 119.323 1.607 RESID 81 (L): HA 3.931 3.931 3.879 0.052 RESID 81 (L): C 178.312 178.312 179.063 -0.751 RESID 81 (L): CA 58.588 58.588 58.212 0.376 RESID 81 (L): CB 41.727 41.727 41.254 0.473 RESID 81 (L): H 8.171 8.171 8.366 -0.195 RESID 82 (E): N 119.314 119.314 119.470 -0.156 RESID 82 (E): HA 3.917 3.917 3.947 -0.030 RESID 82 (E): C 180.151 180.151 178.891 1.260 RESID 82 (E): CA 59.864 59.864 59.337 0.527 RESID 82 (E): CB 29.364 29.364 29.661 -0.297 RESID 82 (E): H 7.984 7.984 7.708 0.276 RESID 83 (M): N 118.669 118.669 118.981 -0.312 RESID 83 (M): HA 4.033 4.033 4.253 -0.220 RESID 83 (M): C 178.488 178.488 178.409 0.079 RESID 83 (M): CA 59.083 59.083 58.030 1.053 RESID 83 (M): CB 33.883 33.883 32.286 1.597 RESID 83 (M): H 8.639 8.639 8.236 0.403 RESID 84 (T): N 118.733 118.733 116.707 2.026 RESID 84 (T): HA 3.853 3.853 4.093 -0.240 RESID 84 (T): C 175.659 175.659 176.847 -1.188 RESID 84 (T): CA 68.029 68.029 67.605 0.424 RESID 84 (T): CB 67.595 67.595 68.447 -0.852 RESID 84 (T): H 7.946 7.946 7.771 0.175 RESID 85 (V): N 122.083 122.083 121.614 0.469 RESID 85 (V): HA 3.311 3.311 3.610 -0.299 RESID 85 (V): C 177.078 177.078 177.475 -0.397 RESID 85 (V): CA 67.381 67.381 66.486 0.895 RESID 85 (V): CB 32.168 32.168 31.449 0.719 RESID 85 (V): H 8.089 8.089 7.576 0.513 RESID 86 (K): N 117.409 117.409 118.940 -1.531 RESID 86 (K): HA 3.835 3.835 3.977 -0.142 RESID 86 (K): C 178.617 178.617 178.884 -0.267 RESID 86 (K): CA 60.014 60.014 59.724 0.290 RESID 86 (K): CB 32.336 32.336 32.246 0.090 RESID 86 (K): H 7.785 7.785 8.492 -0.707 RESID 87 (H): N 118.731 118.731 119.487 -0.756 RESID 87 (H): HA 4.513 4.513 4.402 0.111 RESID 87 (H): C 177.356 177.356 177.100 0.256 RESID 87 (H): CA 59.368 59.368 59.058 0.310 RESID 87 (H): CB 32.047 32.047 29.961 2.086 RESID 87 (H): H 8.055 8.055 8.341 -0.286 RESID 88 (L): N 117.189 117.189 120.821 -3.632 RESID 88 (L): C 180.158 180.158 178.494 1.664 RESID 88 (L): CA 57.927 57.927 57.841 0.086 RESID 88 (L): CB 41.748 41.748 41.581 0.167 RESID 88 (L): H 8.450 8.450 7.800 0.650 RESID 89 (R): N 119.542 119.542 119.109 0.433 RESID 89 (R): HA 3.901 3.901 3.953 -0.052 RESID 89 (R): C 178.875 178.875 178.849 0.026 RESID 89 (R): CA 59.667 59.667 58.157 1.510 RESID 89 (R): CB 29.542 29.542 28.828 0.714 RESID 89 (R): H 8.616 8.616 7.847 0.769 RESID 90 (N): N 118.676 118.676 118.697 -0.021 RESID 90 (N): HA 4.478 4.478 4.457 0.021 RESID 90 (N): C 177.824 177.824 177.945 -0.121 RESID 90 (N): CA 55.393 55.393 55.753 -0.360 RESID 90 (N): CB 37.874 37.874 38.009 -0.135 RESID 90 (N): H 7.935 7.935 7.619 0.316 RESID 91 (L): N 119.885 119.885 120.686 -0.801 RESID 91 (L): HA 4.045 4.045 3.959 0.086 RESID 91 (L): C 178.707 178.707 179.454 -0.747 RESID 91 (L): CA 56.705 56.705 57.689 -0.984 RESID 91 (L): CB 41.918 41.918 41.590 0.328 RESID 91 (L): H 7.890 7.890 8.162 -0.272 RESID 92 (Q): N 118.288 118.288 117.074 1.214 RESID 92 (Q): HA 4.149 4.149 4.059 0.090 RESID 92 (Q): C 176.562 176.562 177.568 -1.006 RESID 92 (Q): CA 57.055 57.055 58.112 -1.057 RESID 92 (Q): CB 28.937 28.937 28.407 0.530 RESID 92 (Q): H 7.683 7.683 8.280 -0.597 RESID 93 (R): N 119.664 119.664 114.886 4.778 RESID 93 (R): HA 4.238 4.238 4.426 -0.188 RESID 93 (R): C 175.928 175.928 176.243 -0.315 RESID 93 (R): CA 56.467 56.467 56.482 -0.015 RESID 93 (R): CB 30.459 30.459 30.101 0.358 RESID 93 (R): H 7.786 7.786 7.682 0.104 RESID 94 (A): N 124.562 124.562 122.246 2.316 RESID 94 (A): HA 4.308 4.308 4.300 0.008 RESID 94 (A): C 176.753 176.753 177.546 -0.793 RESID 94 (A): CA 52.465 52.465 52.822 -0.357 RESID 94 (A): CB 19.023 19.023 19.211 -0.188 RESID 94 (A): H 8.017 8.017 7.656 0.361 N HA C CA CB H RESID 28 (P): ----- -0.017 1.329 -0.499 -0.068 ----- RESID 29 (K): 1.169 -0.278 1.391 1.406 -0.832 0.443 RESID 30 (T): -0.555 -0.231 0.187 -1.272 1.533 -0.223 RESID 31 (A): -3.369 -0.135 1.329 0.280 -0.686 -0.274 RESID 32 (S): 2.367 -0.091 0.885 1.889 -0.909 1.134 RESID 33 (E): 0.778 0.002 -0.241 -0.004 0.138 -0.299 RESID 34 (H): 4.967 0.351 0.921 -1.112 0.588 0.903 RESID 35 (R): 2.529 -0.229 2.439 0.753 -2.076 -0.017 RESID 36 (K): 1.392 -0.262 2.195 -0.213 -1.088 0.153 RESID 37 (S): -4.043 -0.327 -0.349 -0.641 -2.000 -1.185 RESID 38 (S): 1.658 -0.017 1.307 -0.737 -0.703 -0.548 RESID 39 (K): 1.184 -0.368 -0.206 4.017 -1.290 0.387 RESID 40 (P): ----- 0.098 -0.575 -1.196 -0.307 ----- RESID 41 (I): 2.868 0.050 -0.120 -1.935 0.104 0.168 RESID 42 (M): 4.137 0.117 -0.579 -0.902 0.906 0.299 RESID 43 (E): 3.831 0.077 -1.211 -0.708 0.536 -0.300 RESID 44 (K): -0.164 -0.053 0.003 0.409 0.144 0.391 RESID 45 (R): 1.274 0.210 -0.751 -1.474 -0.351 0.047 RESID 46 (R): 2.060 -0.126 -0.202 0.348 0.065 -0.199 RESID 47 (R): -1.262 -0.028 -0.318 -0.837 -0.327 0.203 RESID 48 (A): 0.380 0.203 0.510 -0.412 -0.023 -0.108 RESID 49 (R): 1.030 ----- 0.405 -0.132 0.862 0.538 RESID 50 (I): 0.363 0.128 -0.430 -0.300 0.779 -0.358 RESID 51 (N): -0.215 0.012 0.401 -0.583 -0.642 0.142 RESID 52 (E): 0.515 0.114 -0.052 -0.255 -0.562 -0.444 RESID 53 (S): 0.592 ----- -0.246 0.991 ----- -0.078 RESID 54 (L): -0.505 -0.143 0.922 0.338 -0.419 0.312 RESID 55 (S): -0.986 0.098 0.361 -0.385 -0.296 -0.720 RESID 56 (Q): -1.155 -0.097 0.680 0.528 0.619 0.136 RESID 57 (L): -2.483 0.036 -0.975 -0.374 -0.344 0.762 RESID 58 (K): -0.658 ----- -2.142 0.519 -0.480 -0.114 RESID 59 (T): -3.248 -0.291 -0.479 -0.349 -0.035 -0.564 RESID 60 (L): -1.110 0.038 1.048 0.449 1.501 -0.343 RESID 61 (I): -0.123 0.253 -0.957 -2.566 0.290 0.332 RESID 62 (L): 0.694 -0.063 1.279 0.467 -0.612 -0.102 RESID 63 (D): -1.102 0.061 1.718 0.052 -0.357 0.090 RESID 64 (A): 2.189 -0.156 0.137 0.056 -1.332 0.251 RESID 65 (L): 0.400 -0.012 0.015 -0.604 -0.729 -0.098 RESID 66 (K): 0.726 0.042 0.578 0.093 0.830 0.001 RESID 67 (K): -0.658 0.116 -0.610 -1.921 0.419 -0.089 RESID 68 (D): 5.303 -0.044 1.806 0.607 -1.721 0.621 RESID 69 (S): 1.577 -0.241 -0.036 0.378 -0.622 -0.022 RESID 70 (S): 0.918 0.078 -0.572 -2.190 -0.090 -0.570 RESID 71 (R): 3.079 0.128 -0.884 -1.407 0.780 0.048 RESID 72 (H): 1.302 0.201 -2.282 -2.783 -0.445 0.309 RESID 73 (S): 1.676 0.022 -0.221 -0.771 0.153 0.226 RESID 74 (K): 2.167 -0.058 0.502 1.578 -0.071 1.044 RESID 75 (L): 0.434 0.144 0.048 -0.079 1.807 0.728 RESID 76 (E): -1.286 0.122 0.534 -0.128 -0.044 0.793 RESID 77 (K): -0.786 -0.066 -0.170 0.738 0.276 0.049 RESID 78 (A): -1.267 -0.194 0.041 0.607 -0.275 0.744 RESID 79 (D): -4.981 -0.148 -0.552 -0.546 0.556 -0.635 RESID 80 (I): -2.158 -0.004 1.469 -1.655 -0.360 -0.380 RESID 81 (L): 1.607 0.052 -0.751 0.376 0.473 -0.195 RESID 82 (E): -0.156 -0.030 1.260 0.527 -0.297 0.276 RESID 83 (M): -0.312 -0.220 0.079 1.053 1.597 0.403 RESID 84 (T): 2.026 -0.240 -1.188 0.424 -0.852 0.175 RESID 85 (V): 0.469 -0.299 -0.397 0.895 0.719 0.513 RESID 86 (K): -1.531 -0.142 -0.267 0.290 0.090 -0.707 RESID 87 (H): -0.756 0.111 0.256 0.310 2.086 -0.286 RESID 88 (L): -3.632 ----- 1.664 0.086 0.167 0.650 RESID 89 (R): 0.433 -0.052 0.026 1.510 0.714 0.769 RESID 90 (N): -0.021 0.021 -0.121 -0.360 -0.135 0.316 RESID 91 (L): -0.801 0.086 -0.747 -0.984 0.328 -0.272 RESID 92 (Q): 1.214 0.090 -1.006 -1.057 0.530 -0.597 RESID 93 (R): 4.778 -0.188 -0.315 -0.015 0.358 0.104 RESID 94 (A): 2.316 0.008 -0.793 -0.357 -0.188 0.361 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 65 Average Difference: -0.417 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 64 Average Difference: 0.031 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 67 Average Difference: -0.104 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 68 Average Difference: 0.156 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 67 Average Difference: 0.031 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 65 Average Difference: -0.078 +/- 0.468 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.632 -0.006 RESID 27 (K): CA 54.410 54.410 54.790 -0.380 RESID 27 (K): CB 32.346 32.346 32.661 -0.315 RESID 28 (P): HA 4.402 4.402 4.417 -0.015 RESID 28 (P): C 176.815 176.815 175.779 1.036 RESID 28 (P): CA 62.876 62.876 62.798 0.078 RESID 28 (P): CB 32.162 32.162 32.682 -0.520 RESID 29 (K): N 122.449 122.449 122.826 -0.377 RESID 29 (K): HA 4.297 4.297 4.485 -0.188 RESID 29 (K): C 176.961 176.961 177.964 -1.003 RESID 29 (K): CA 56.463 56.463 57.773 -1.310 RESID 29 (K): CB 32.816 32.816 32.975 -0.159 RESID 29 (K): H 8.586 8.586 8.494 0.092 RESID 30 (T): N 115.695 115.695 111.965 3.730 RESID 30 (T): HA 4.293 4.293 4.438 -0.145 RESID 30 (T): C 174.354 174.354 174.899 -0.545 RESID 30 (T): CA 61.555 61.555 62.675 -1.119 RESID 30 (T): CB 69.949 69.949 70.472 -0.523 RESID 30 (T): H 8.219 8.219 8.375 -0.156 RESID 31 (A): N 125.923 125.923 123.156 2.767 RESID 31 (A): HA 4.312 4.312 4.639 -0.327 RESID 31 (A): C 178.014 178.014 176.152 1.862 RESID 31 (A): CA 52.781 52.781 52.101 0.680 RESID 31 (A): CB 19.125 19.125 20.120 -0.995 RESID 31 (A): H 8.505 8.505 7.474 1.031 RESID 32 (S): N 115.249 115.249 113.726 1.523 RESID 32 (S): HA 4.338 4.338 4.436 -0.098 RESID 32 (S): C 174.783 174.783 175.294 -0.511 RESID 32 (S): CA 58.633 58.633 59.968 -1.335 RESID 32 (S): CB 63.475 63.475 63.524 -0.049 RESID 32 (S): H 8.365 8.365 8.512 -0.147 RESID 33 (E): N 122.748 122.748 122.231 0.517 RESID 33 (E): HA 4.205 4.205 4.360 -0.155 RESID 33 (E): C 176.411 176.411 175.683 0.728 RESID 33 (E): CA 56.678 56.678 55.539 1.139 RESID 33 (E): CB 30.241 30.241 28.637 1.604 RESID 33 (E): H 8.390 8.390 8.172 0.218 RESID 34 (H): N 120.453 120.453 124.788 -4.335 RESID 34 (H): HA 4.605 4.605 4.822 -0.217 RESID 34 (H): C 175.167 175.167 174.438 0.729 RESID 34 (H): CA 56.035 56.035 55.493 0.542 RESID 34 (H): CB 29.938 29.938 29.911 0.027 RESID 34 (H): H 8.431 8.431 8.114 0.317 RESID 35 (R): N 122.797 122.797 121.985 0.812 RESID 35 (R): HA 4.261 4.261 4.683 -0.422 RESID 35 (R): C 176.411 176.411 175.500 0.911 RESID 35 (R): CA 56.306 56.306 55.773 0.533 RESID 35 (R): CB 30.587 30.587 30.921 -0.334 RESID 35 (R): H 8.419 8.419 8.560 -0.141 RESID 36 (K): N 122.974 122.974 124.660 -1.686 RESID 36 (K): HA 4.288 4.288 4.447 -0.159 RESID 36 (K): C 176.738 176.738 175.159 1.579 RESID 36 (K): CA 56.514 56.514 56.368 0.146 RESID 36 (K): CB 32.857 32.857 34.177 -1.320 RESID 36 (K): H 8.482 8.482 8.694 -0.212 RESID 37 (S): N 117.137 117.137 117.709 -0.572 RESID 37 (S): HA 4.469 4.469 4.885 -0.415 RESID 37 (S): C 174.495 174.495 173.352 1.143 RESID 37 (S): CA 58.115 58.115 57.980 0.135 RESID 37 (S): CB 63.627 63.627 62.950 0.677 RESID 37 (S): H 8.410 8.410 8.629 -0.219 RESID 38 (S): N 118.622 118.622 116.238 2.384 RESID 38 (S): HA 4.467 4.467 4.653 -0.186 RESID 38 (S): C 174.332 174.332 172.746 1.586 RESID 38 (S): CA 58.187 58.187 58.230 -0.043 RESID 38 (S): CB 63.703 63.703 65.571 -1.868 RESID 38 (S): H 8.456 8.456 7.911 0.545 RESID 39 (K): N 124.176 124.176 121.629 2.547 RESID 39 (K): HA 4.478 4.478 4.733 -0.255 RESID 39 (K): C 174.904 174.904 175.876 -0.972 RESID 39 (K): CA 56.707 56.707 53.418 3.289 RESID 39 (K): CB 31.595 31.595 33.047 -1.452 RESID 39 (K): H 8.489 8.489 8.464 0.025 RESID 40 (P): HA 4.401 4.401 4.211 0.190 RESID 40 (P): C 178.173 178.173 178.762 -0.589 RESID 40 (P): CA 64.315 64.315 65.799 -1.484 RESID 40 (P): CB 31.675 31.675 31.817 -0.141 RESID 41 (I): N 120.414 120.414 117.243 3.171 RESID 41 (I): HA 3.967 3.967 3.921 0.045 RESID 41 (I): C 177.393 177.393 177.514 -0.121 RESID 41 (I): CA 62.575 62.575 64.505 -1.930 RESID 41 (I): CB 37.900 37.900 37.830 0.070 RESID 41 (I): H 8.011 8.011 7.855 0.156 RESID 42 (M): N 122.411 122.411 118.226 4.185 RESID 42 (M): HA 4.330 4.330 4.249 0.081 RESID 42 (M): C 178.050 178.050 178.601 -0.551 RESID 42 (M): CA 56.959 56.959 57.759 -0.800 RESID 42 (M): CB 32.024 32.024 31.184 0.840 RESID 42 (M): H 8.335 8.335 7.953 0.382 RESID 43 (E): N 121.832 121.832 118.979 2.853 RESID 43 (E): HA 4.193 4.193 4.057 0.136 RESID 43 (E): C 177.835 177.835 178.859 -1.024 RESID 43 (E): CA 58.157 58.157 59.231 -1.074 RESID 43 (E): CB 29.543 29.543 28.907 0.636 RESID 43 (E): H 8.397 8.397 8.979 -0.582 RESID 44 (K): N 121.347 121.347 121.162 0.185 RESID 44 (K): HA 4.083 4.083 4.095 -0.012 RESID 44 (K): C 178.745 178.745 179.031 -0.286 RESID 44 (K): CA 58.846 58.846 58.487 0.359 RESID 44 (K): CB 32.493 32.493 32.252 0.241 RESID 44 (K): H 8.124 8.124 7.703 0.421 RESID 45 (R): N 120.603 120.603 119.113 1.490 RESID 45 (R): HA 4.247 4.247 4.013 0.234 RESID 45 (R): C 178.025 178.025 178.665 -0.640 RESID 45 (R): CA 58.201 58.201 59.602 -1.401 RESID 45 (R): CB 29.888 29.888 30.229 -0.341 RESID 45 (R): H 8.219 8.219 7.906 0.313 RESID 46 (R): N 121.714 121.714 119.898 1.816 RESID 46 (R): HA 3.908 3.908 3.951 -0.043 RESID 46 (R): C 177.855 177.855 178.416 -0.561 RESID 46 (R): CA 59.726 59.726 59.649 0.077 RESID 46 (R): CB 30.215 30.215 30.271 -0.056 RESID 46 (R): H 8.245 8.245 8.575 -0.330 RESID 47 (R): N 118.469 118.469 118.065 0.404 RESID 47 (R): HA 3.961 3.961 4.065 -0.104 RESID 47 (R): C 177.899 177.899 178.299 -0.400 RESID 47 (R): CA 58.541 58.541 59.119 -0.578 RESID 47 (R): CB 29.704 29.704 29.497 0.207 RESID 47 (R): H 8.233 8.233 8.358 -0.125 RESID 48 (A): N 121.720 121.720 122.947 -1.227 RESID 48 (A): HA 4.205 4.205 4.003 0.202 RESID 48 (A): C 180.284 180.284 179.662 0.622 RESID 48 (A): CA 54.815 54.815 55.134 -0.319 RESID 48 (A): CB 18.025 18.025 18.433 -0.408 RESID 48 (A): H 7.962 7.962 7.808 0.154 RESID 49 (R): N 119.603 119.603 117.941 1.662 RESID 49 (R): C 179.589 179.589 178.979 0.610 RESID 49 (R): CA 59.291 59.291 58.335 0.956 RESID 49 (R): CB 30.993 30.993 29.646 1.347 RESID 49 (R): H 8.103 8.103 7.727 0.376 RESID 50 (I): N 121.545 121.545 121.744 -0.199 RESID 50 (I): HA 3.662 3.662 3.564 0.098 RESID 50 (I): C 177.372 177.372 177.920 -0.548 RESID 50 (I): CA 65.302 65.302 65.744 -0.442 RESID 50 (I): CB 38.216 38.216 37.423 0.793 RESID 50 (I): H 8.145 8.145 8.749 -0.604 RESID 51 (N): N 117.894 117.894 118.110 -0.216 RESID 51 (N): HA 4.407 4.407 4.422 -0.015 RESID 51 (N): C 178.725 178.725 178.179 0.546 RESID 51 (N): CA 56.205 56.205 56.215 -0.010 RESID 51 (N): CB 37.594 37.594 37.702 -0.108 RESID 51 (N): H 8.431 8.431 8.492 -0.061 RESID 52 (E): N 121.612 121.612 120.415 1.197 RESID 52 (E): HA 4.205 4.205 4.088 0.117 RESID 52 (E): C 179.243 179.243 179.338 -0.095 RESID 52 (E): CA 59.291 59.291 59.372 -0.081 RESID 52 (E): CB 29.101 29.101 29.059 0.042 RESID 52 (E): H 8.299 8.299 8.658 -0.359 RESID 53 (S): N 116.604 116.604 116.394 0.210 RESID 53 (S): C 176.283 176.283 176.751 -0.468 RESID 53 (S): CA 63.032 63.032 61.897 1.135 RESID 53 (S): H 8.254 8.254 7.911 0.343 RESID 54 (L): N 121.925 121.925 123.028 -1.103 RESID 54 (L): HA 3.962 3.962 4.021 -0.059 RESID 54 (L): C 178.897 178.897 177.904 0.993 RESID 54 (L): CA 58.116 58.116 57.856 0.260 RESID 54 (L): CB 41.576 41.576 41.901 -0.325 RESID 54 (L): H 8.693 8.693 8.546 0.147 RESID 55 (S): N 114.515 114.515 115.304 -0.789 RESID 55 (S): HA 4.181 4.181 4.046 0.135 RESID 55 (S): C 177.381 177.381 176.729 0.652 RESID 55 (S): CA 61.568 61.568 62.435 -0.867 RESID 55 (S): CB 62.527 62.527 63.292 -0.765 RESID 55 (S): H 7.823 7.823 8.447 -0.624 RESID 56 (Q): N 120.605 120.605 120.862 -0.257 RESID 56 (Q): HA 4.087 4.087 4.104 -0.017 RESID 56 (Q): C 178.904 178.904 178.136 0.768 RESID 56 (Q): CA 58.679 58.679 58.382 0.297 RESID 56 (Q): CB 28.669 28.669 28.246 0.423 RESID 56 (Q): H 7.886 7.886 7.915 -0.029 RESID 57 (L): N 120.488 120.488 122.776 -2.288 RESID 57 (L): HA 3.953 3.953 3.921 0.032 RESID 57 (L): C 177.406 177.406 178.326 -0.920 RESID 57 (L): CA 57.957 57.957 58.335 -0.378 RESID 57 (L): CB 41.486 41.486 42.044 -0.558 RESID 57 (L): H 8.845 8.845 8.062 0.783 RESID 58 (K): N 118.053 118.053 116.603 1.450 RESID 58 (K): C 176.891 176.891 179.196 -2.305 RESID 58 (K): CA 60.535 60.535 59.139 1.396 RESID 58 (K): CB 31.903 31.903 31.787 0.116 RESID 58 (K): H 8.145 8.145 8.147 -0.002 RESID 59 (T): N 112.948 112.948 118.069 -5.121 RESID 59 (T): HA 3.812 3.812 4.095 -0.283 RESID 59 (T): C 176.273 176.273 176.595 -0.322 RESID 59 (T): CA 66.367 66.367 66.257 0.110 RESID 59 (T): CB 68.902 68.902 68.806 0.096 RESID 59 (T): H 7.393 7.393 7.609 -0.216 RESID 60 (L): N 120.435 120.435 121.823 -1.388 RESID 60 (L): HA 4.066 4.066 4.109 -0.043 RESID 60 (L): C 179.994 179.994 179.262 0.732 RESID 60 (L): CA 58.096 58.096 57.664 0.431 RESID 60 (L): CB 43.107 43.107 40.808 2.299 RESID 60 (L): H 8.005 8.005 8.533 -0.528 RESID 61 (I): N 120.041 120.041 119.824 0.217 RESID 61 (I): HA 3.934 3.934 3.673 0.261 RESID 61 (I): C 176.957 176.957 177.924 -0.967 RESID 61 (I): CA 60.979 60.979 64.152 -3.173 RESID 61 (I): CB 37.229 37.229 36.875 0.354 RESID 61 (I): H 8.847 8.847 8.192 0.655 RESID 62 (L): N 121.236 121.236 120.326 0.910 RESID 62 (L): HA 3.909 3.909 4.033 -0.124 RESID 62 (L): C 179.562 179.562 178.566 0.996 RESID 62 (L): CA 58.035 58.035 57.443 0.592 RESID 62 (L): CB 40.219 40.219 40.984 -0.765 RESID 62 (L): H 7.944 7.944 7.771 0.173 RESID 63 (D): N 117.983 117.983 119.561 -1.578 RESID 63 (D): HA 4.458 4.458 4.426 0.032 RESID 63 (D): C 178.858 178.858 177.098 1.760 RESID 63 (D): CA 56.964 56.964 56.998 -0.034 RESID 63 (D): CB 40.822 40.822 41.307 -0.485 RESID 63 (D): H 7.844 7.844 8.236 -0.392 RESID 64 (A): N 122.425 122.425 119.484 2.941 RESID 64 (A): HA 4.086 4.086 4.305 -0.219 RESID 64 (A): C 179.354 179.354 179.272 0.082 RESID 64 (A): CA 54.396 54.396 54.230 0.166 RESID 64 (A): CB 17.785 17.785 19.473 -1.688 RESID 64 (A): H 7.869 7.869 7.902 -0.033 RESID 65 (L): N 116.489 116.489 115.538 0.951 RESID 65 (L): HA 4.222 4.222 4.287 -0.065 RESID 65 (L): C 176.661 176.661 176.546 0.115 RESID 65 (L): CA 54.642 54.642 54.667 -0.025 RESID 65 (L): CB 41.957 41.957 42.584 -0.627 RESID 65 (L): H 7.669 7.669 7.431 0.238 RESID 66 (K): N 118.229 118.229 117.487 0.742 RESID 66 (K): HA 4.058 4.058 4.104 -0.046 RESID 66 (K): C 176.651 176.651 176.127 0.524 RESID 66 (K): CA 57.100 57.100 56.958 0.142 RESID 66 (K): CB 30.249 30.249 29.717 0.532 RESID 66 (K): H 7.806 7.806 7.736 0.070 RESID 67 (K): N 119.380 119.380 119.618 -0.238 RESID 67 (K): HA 4.278 4.278 4.136 0.142 RESID 67 (K): C 176.163 176.163 176.518 -0.355 RESID 67 (K): CA 55.658 55.658 57.996 -2.338 RESID 67 (K): CB 33.462 33.462 33.111 0.351 RESID 67 (K): H 8.249 8.249 8.212 0.037 RESID 68 (D): N 120.812 120.812 114.473 6.339 RESID 68 (D): HA 4.601 4.601 4.709 -0.108 RESID 68 (D): C 177.001 177.001 175.525 1.476 RESID 68 (D): CA 54.192 54.192 53.717 0.475 RESID 68 (D): CB 41.383 41.383 43.053 -1.670 RESID 68 (D): H 8.350 8.350 7.600 0.750 RESID 69 (S): N 119.061 119.061 117.007 2.054 RESID 69 (S): HA 4.199 4.199 4.390 -0.191 RESID 69 (S): C 175.643 175.643 175.989 -0.346 RESID 69 (S): CA 59.636 59.636 59.773 -0.137 RESID 69 (S): CB 63.237 63.237 63.776 -0.539 RESID 69 (S): H 8.608 8.608 8.658 -0.050 RESID 70 (S): N 118.325 118.325 118.301 0.024 RESID 70 (S): HA 4.335 4.335 4.244 0.091 RESID 70 (S): C 175.275 175.275 176.188 -0.913 RESID 70 (S): CA 59.700 59.700 62.011 -2.311 RESID 70 (S): CB 63.243 63.243 63.184 0.059 RESID 70 (S): H 8.514 8.514 9.005 -0.491 RESID 71 (R): N 121.317 121.317 118.971 2.346 RESID 71 (R): HA 4.231 4.231 4.325 -0.094 RESID 71 (R): C 176.223 176.223 178.416 -2.193 RESID 71 (R): CA 56.368 56.368 57.837 -1.469 RESID 71 (R): CB 30.148 30.148 28.911 1.237 RESID 71 (R): H 7.965 7.965 8.529 -0.564 RESID 72 (H): N 118.894 118.894 121.357 -2.463 RESID 72 (H): HA 4.663 4.663 4.338 0.325 RESID 72 (H): C 175.122 175.122 176.694 -1.572 RESID 72 (H): CA 55.935 55.935 59.392 -3.458 RESID 72 (H): CB 29.974 29.974 29.616 0.358 RESID 72 (H): H 8.036 8.036 7.917 0.119 RESID 73 (S): N 116.302 116.302 114.322 1.980 RESID 73 (S): HA 4.313 4.313 4.414 -0.101 RESID 73 (S): C 174.559 174.559 174.319 0.240 RESID 73 (S): CA 59.297 59.297 59.483 -0.186 RESID 73 (S): CB 63.522 63.522 62.884 0.638 RESID 73 (S): H 8.029 8.029 7.985 0.044 RESID 74 (K): N 122.545 122.545 121.160 1.385 RESID 74 (K): HA 4.336 4.336 4.452 -0.116 RESID 74 (K): C 175.929 175.929 175.232 0.697 RESID 74 (K): CA 55.918 55.918 55.134 0.784 RESID 74 (K): CB 32.143 32.143 33.108 -0.965 RESID 74 (K): H 8.394 8.394 7.577 0.817 RESID 75 (L): N 123.393 123.393 122.336 1.057 RESID 75 (L): HA 4.402 4.402 4.312 0.090 RESID 75 (L): C 176.575 176.575 176.688 -0.113 RESID 75 (L): CA 54.697 54.697 54.679 0.018 RESID 75 (L): CB 43.481 43.481 42.666 0.815 RESID 75 (L): H 7.943 7.943 7.397 0.546 RESID 76 (E): N 123.357 123.357 123.338 0.019 RESID 76 (E): HA 4.551 4.551 4.397 0.154 RESID 76 (E): C 177.445 177.445 176.709 0.736 RESID 76 (E): CA 54.962 54.962 55.567 -0.605 RESID 76 (E): CB 31.245 31.245 30.637 0.608 RESID 76 (E): H 9.136 9.136 8.416 0.720 RESID 77 (K): N 122.655 122.655 122.797 -0.142 RESID 77 (K): HA 3.830 3.830 3.913 -0.083 RESID 77 (K): C 177.908 177.908 178.432 -0.524 RESID 77 (K): CA 61.105 61.105 59.983 1.122 RESID 77 (K): CB 32.423 32.423 32.111 0.312 RESID 77 (K): H 8.858 8.858 8.739 0.119 RESID 78 (A): N 118.008 118.008 119.556 -1.548 RESID 78 (A): HA 3.892 3.892 4.109 -0.217 RESID 78 (A): C 179.758 179.758 179.737 0.021 RESID 78 (A): CA 55.456 55.456 54.905 0.551 RESID 78 (A): CB 17.839 17.839 18.039 -0.200 RESID 78 (A): H 9.131 9.131 8.362 0.769 RESID 79 (D): N 114.744 114.744 118.413 -3.669 RESID 79 (D): HA 4.346 4.346 4.502 -0.156 RESID 79 (D): C 178.104 178.104 178.446 -0.342 RESID 79 (D): CA 57.088 57.088 57.050 0.038 RESID 79 (D): CB 41.728 41.728 41.088 0.640 RESID 79 (D): H 7.052 7.052 7.931 -0.879 RESID 80 (I): N 119.398 119.398 121.407 -2.009 RESID 80 (I): HA 3.592 3.592 3.609 -0.017 RESID 80 (I): C 179.567 179.567 177.819 1.748 RESID 80 (I): CA 64.201 64.201 65.962 -1.761 RESID 80 (I): CB 37.514 37.514 38.065 -0.551 RESID 80 (I): H 7.983 7.983 8.045 -0.062 RESID 81 (L): N 120.930 120.930 119.731 1.199 RESID 81 (L): HA 3.931 3.931 3.859 0.072 RESID 81 (L): C 178.312 178.312 179.006 -0.694 RESID 81 (L): CA 58.588 58.588 58.331 0.257 RESID 81 (L): CB 41.727 41.727 41.129 0.598 RESID 81 (L): H 8.171 8.171 8.195 -0.024 RESID 82 (E): N 119.314 119.314 119.632 -0.318 RESID 82 (E): HA 3.917 3.917 3.928 -0.011 RESID 82 (E): C 180.151 180.151 178.860 1.291 RESID 82 (E): CA 59.864 59.864 59.513 0.351 RESID 82 (E): CB 29.364 29.364 29.681 -0.317 RESID 82 (E): H 7.984 7.984 8.064 -0.080 RESID 83 (M): N 118.669 118.669 119.522 -0.853 RESID 83 (M): HA 4.033 4.033 4.294 -0.261 RESID 83 (M): C 178.488 178.488 178.420 0.068 RESID 83 (M): CA 59.083 59.083 58.304 0.779 RESID 83 (M): CB 33.883 33.883 32.370 1.513 RESID 83 (M): H 8.639 8.639 8.071 0.568 RESID 84 (T): N 118.733 118.733 117.010 1.723 RESID 84 (T): HA 3.853 3.853 3.993 -0.140 RESID 84 (T): C 175.659 175.659 176.709 -1.050 RESID 84 (T): CA 68.029 68.029 67.160 0.869 RESID 84 (T): CB 67.595 67.595 68.702 -1.107 RESID 84 (T): H 7.946 7.946 7.825 0.121 RESID 85 (V): N 122.083 122.083 122.282 -0.199 RESID 85 (V): HA 3.311 3.311 3.565 -0.254 RESID 85 (V): C 177.078 177.078 177.497 -0.419 RESID 85 (V): CA 67.381 67.381 66.797 0.583 RESID 85 (V): CB 32.168 32.168 31.512 0.656 RESID 85 (V): H 8.089 8.089 7.829 0.260 RESID 86 (K): N 117.409 117.409 118.810 -1.401 RESID 86 (K): HA 3.835 3.835 3.889 -0.054 RESID 86 (K): C 178.617 178.617 179.250 -0.633 RESID 86 (K): CA 60.014 60.014 59.817 0.197 RESID 86 (K): CB 32.336 32.336 32.137 0.199 RESID 86 (K): H 7.785 7.785 8.505 -0.720 RESID 87 (H): N 118.731 118.731 117.606 1.125 RESID 87 (H): HA 4.513 4.513 4.491 0.022 RESID 87 (H): C 177.356 177.356 177.611 -0.255 RESID 87 (H): CA 59.368 59.368 59.671 -0.303 RESID 87 (H): CB 32.047 32.047 30.269 1.778 RESID 87 (H): H 8.055 8.055 8.377 -0.322 RESID 88 (L): N 117.189 117.189 119.487 -2.298 RESID 88 (L): C 180.158 180.158 178.624 1.534 RESID 88 (L): CA 57.927 57.927 58.050 -0.123 RESID 88 (L): CB 41.748 41.748 41.070 0.678 RESID 88 (L): H 8.450 8.450 7.945 0.505 RESID 89 (R): N 119.542 119.542 120.159 -0.617 RESID 89 (R): HA 3.901 3.901 3.994 -0.093 RESID 89 (R): C 178.875 178.875 178.786 0.089 RESID 89 (R): CA 59.667 59.667 58.111 1.556 RESID 89 (R): CB 29.542 29.542 28.678 0.864 RESID 89 (R): H 8.616 8.616 7.990 0.626 RESID 90 (N): N 118.676 118.676 119.008 -0.332 RESID 90 (N): HA 4.478 4.478 4.459 0.019 RESID 90 (N): C 177.824 177.824 178.390 -0.566 RESID 90 (N): CA 55.393 55.393 55.745 -0.352 RESID 90 (N): CB 37.874 37.874 38.023 -0.149 RESID 90 (N): H 7.935 7.935 7.758 0.177 RESID 91 (L): N 119.885 119.885 120.515 -0.630 RESID 91 (L): HA 4.045 4.045 4.073 -0.028 RESID 91 (L): C 178.707 178.707 179.637 -0.930 RESID 91 (L): CA 56.705 56.705 57.556 -0.850 RESID 91 (L): CB 41.918 41.918 41.694 0.224 RESID 91 (L): H 7.890 7.890 8.482 -0.592 RESID 92 (Q): N 118.288 118.288 119.330 -1.042 RESID 92 (Q): HA 4.149 4.149 4.126 0.023 RESID 92 (Q): C 176.562 176.562 177.555 -0.993 RESID 92 (Q): CA 57.055 57.055 58.483 -1.428 RESID 92 (Q): CB 28.937 28.937 28.844 0.093 RESID 92 (Q): H 7.683 7.683 8.157 -0.474 RESID 93 (R): N 119.664 119.664 116.035 3.629 RESID 93 (R): HA 4.238 4.238 4.561 -0.323 RESID 93 (R): C 175.928 175.928 176.154 -0.226 RESID 93 (R): CA 56.467 56.467 54.327 2.140 RESID 93 (R): CB 30.459 30.459 29.237 1.222 RESID 93 (R): H 7.786 7.786 7.756 0.030 RESID 94 (A): N 124.562 124.562 124.097 0.465 RESID 94 (A): HA 4.308 4.308 4.379 -0.071 RESID 94 (A): C 176.753 176.753 176.803 -0.050 RESID 94 (A): CA 52.465 52.465 52.075 0.390 RESID 94 (A): CB 19.023 19.023 18.062 0.961 RESID 94 (A): H 8.017 8.017 7.624 0.393 N HA C CA CB H RESID 28 (P): ----- -0.015 1.036 0.078 -0.520 ----- RESID 29 (K): -0.377 -0.188 -1.003 -1.310 -0.159 0.092 RESID 30 (T): 3.730 -0.145 -0.545 -1.119 -0.523 -0.156 RESID 31 (A): 2.767 -0.327 1.862 0.680 -0.995 1.031 RESID 32 (S): 1.523 -0.098 -0.511 -1.335 -0.049 -0.147 RESID 33 (E): 0.517 -0.155 0.728 1.139 1.604 0.218 RESID 34 (H): -4.335 -0.217 0.729 0.542 0.027 0.317 RESID 35 (R): 0.812 -0.422 0.911 0.533 -0.334 -0.141 RESID 36 (K): -1.686 -0.159 1.579 0.146 -1.320 -0.212 RESID 37 (S): -0.572 -0.415 1.143 0.135 0.677 -0.219 RESID 38 (S): 2.384 -0.186 1.586 -0.043 -1.868 0.545 RESID 39 (K): 2.547 -0.255 -0.972 3.289 -1.452 0.025 RESID 40 (P): ----- 0.190 -0.589 -1.484 -0.141 ----- RESID 41 (I): 3.171 0.045 -0.121 -1.930 0.070 0.156 RESID 42 (M): 4.185 0.081 -0.551 -0.800 0.840 0.382 RESID 43 (E): 2.853 0.136 -1.024 -1.074 0.636 -0.582 RESID 44 (K): 0.185 -0.012 -0.286 0.359 0.241 0.421 RESID 45 (R): 1.490 0.234 -0.640 -1.401 -0.341 0.313 RESID 46 (R): 1.816 -0.043 -0.561 0.077 -0.056 -0.330 RESID 47 (R): 0.404 -0.104 -0.400 -0.578 0.207 -0.125 RESID 48 (A): -1.227 0.202 0.622 -0.319 -0.408 0.154 RESID 49 (R): 1.662 ----- 0.610 0.956 1.347 0.376 RESID 50 (I): -0.199 0.098 -0.548 -0.442 0.793 -0.604 RESID 51 (N): -0.216 -0.015 0.546 -0.010 -0.108 -0.061 RESID 52 (E): 1.197 0.117 -0.095 -0.081 0.042 -0.359 RESID 53 (S): 0.210 ----- -0.468 1.135 ----- 0.343 RESID 54 (L): -1.103 -0.059 0.993 0.260 -0.325 0.147 RESID 55 (S): -0.789 0.135 0.652 -0.867 -0.765 -0.624 RESID 56 (Q): -0.257 -0.017 0.768 0.297 0.423 -0.029 RESID 57 (L): -2.288 0.032 -0.920 -0.378 -0.558 0.783 RESID 58 (K): 1.450 ----- -2.305 1.396 0.116 -0.002 RESID 59 (T): -5.121 -0.283 -0.322 0.110 0.096 -0.216 RESID 60 (L): -1.388 -0.043 0.732 0.431 2.299 -0.528 RESID 61 (I): 0.217 0.261 -0.967 -3.173 0.354 0.655 RESID 62 (L): 0.910 -0.124 0.996 0.592 -0.765 0.173 RESID 63 (D): -1.578 0.032 1.760 -0.034 -0.485 -0.392 RESID 64 (A): 2.941 -0.219 0.082 0.166 -1.688 -0.033 RESID 65 (L): 0.951 -0.065 0.115 -0.025 -0.627 0.238 RESID 66 (K): 0.742 -0.046 0.524 0.142 0.532 0.070 RESID 67 (K): -0.238 0.142 -0.355 -2.338 0.351 0.037 RESID 68 (D): 6.339 -0.108 1.476 0.475 -1.670 0.750 RESID 69 (S): 2.054 -0.191 -0.346 -0.137 -0.539 -0.050 RESID 70 (S): 0.024 0.091 -0.913 -2.311 0.059 -0.491 RESID 71 (R): 2.346 -0.094 -2.193 -1.469 1.237 -0.564 RESID 72 (H): -2.463 0.325 -1.572 -3.458 0.358 0.119 RESID 73 (S): 1.980 -0.101 0.240 -0.186 0.638 0.044 RESID 74 (K): 1.385 -0.116 0.697 0.784 -0.965 0.817 RESID 75 (L): 1.057 0.090 -0.113 0.018 0.815 0.546 RESID 76 (E): 0.019 0.154 0.736 -0.605 0.608 0.720 RESID 77 (K): -0.142 -0.083 -0.524 1.122 0.312 0.119 RESID 78 (A): -1.548 -0.217 0.021 0.551 -0.200 0.769 RESID 79 (D): -3.669 -0.156 -0.342 0.038 0.640 -0.879 RESID 80 (I): -2.009 -0.017 1.748 -1.761 -0.551 -0.062 RESID 81 (L): 1.199 0.072 -0.694 0.257 0.598 -0.024 RESID 82 (E): -0.318 -0.011 1.291 0.351 -0.317 -0.080 RESID 83 (M): -0.853 -0.261 0.068 0.779 1.513 0.568 RESID 84 (T): 1.723 -0.140 -1.050 0.869 -1.107 0.121 RESID 85 (V): -0.199 -0.254 -0.419 0.583 0.656 0.260 RESID 86 (K): -1.401 -0.054 -0.633 0.197 0.199 -0.720 RESID 87 (H): 1.125 0.022 -0.255 -0.303 1.778 -0.322 RESID 88 (L): -2.298 ----- 1.534 -0.123 0.678 0.505 RESID 89 (R): -0.617 -0.093 0.089 1.556 0.864 0.626 RESID 90 (N): -0.332 0.019 -0.566 -0.352 -0.149 0.177 RESID 91 (L): -0.630 -0.028 -0.930 -0.850 0.224 -0.592 RESID 92 (Q): -1.042 0.023 -0.993 -1.428 0.093 -0.474 RESID 93 (R): 3.629 -0.323 -0.226 2.140 1.222 0.030 RESID 94 (A): 0.465 -0.071 -0.050 0.390 0.961 0.393 DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 65 Average Difference: -0.356 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 64 Average Difference: 0.054 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 67 Average Difference: -0.013 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 68 Average Difference: 0.140 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 67 Average Difference: -0.072 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 65 Average Difference: -0.062 +/- 0.426 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.277 0.349 RESID 27 (K): CA 54.410 54.410 56.140 -1.730 RESID 27 (K): CB 32.346 32.346 31.389 0.957 RESID 28 (P): HA 4.402 4.402 4.480 -0.078 RESID 28 (P): C 176.815 176.815 175.562 1.253 RESID 28 (P): CA 62.876 62.876 62.983 -0.107 RESID 28 (P): CB 32.162 32.162 31.459 0.703 RESID 29 (K): N 122.449 122.449 122.026 0.423 RESID 29 (K): HA 4.297 4.297 4.359 -0.062 RESID 29 (K): C 176.961 176.961 177.797 -0.836 RESID 29 (K): CA 56.463 56.463 57.023 -0.560 RESID 29 (K): CB 32.816 32.816 33.040 -0.224 RESID 29 (K): H 8.586 8.586 8.221 0.365 RESID 30 (T): N 115.695 115.695 114.457 1.238 RESID 30 (T): HA 4.293 4.293 4.301 -0.008 RESID 30 (T): C 174.354 174.354 175.541 -1.187 RESID 30 (T): CA 61.555 61.555 64.316 -2.761 RESID 30 (T): CB 69.949 69.949 68.787 1.163 RESID 30 (T): H 8.219 8.219 8.207 0.012 RESID 31 (A): N 125.923 125.923 123.983 1.940 RESID 31 (A): HA 4.312 4.312 4.353 -0.041 RESID 31 (A): C 178.014 178.014 177.325 0.689 RESID 31 (A): CA 52.781 52.781 52.432 0.349 RESID 31 (A): CB 19.125 19.125 19.041 0.084 RESID 31 (A): H 8.505 8.505 8.075 0.430 RESID 32 (S): N 115.249 115.249 111.989 3.260 RESID 32 (S): HA 4.338 4.338 3.914 0.424 RESID 32 (S): C 174.783 174.783 173.113 1.670 RESID 32 (S): CA 58.633 58.633 58.214 0.419 RESID 32 (S): CB 63.475 63.475 63.018 0.457 RESID 32 (S): H 8.365 8.365 7.893 0.472 RESID 33 (E): N 122.748 122.748 119.493 3.255 RESID 33 (E): HA 4.205 4.205 3.981 0.224 RESID 33 (E): C 176.411 176.411 175.161 1.250 RESID 33 (E): CA 56.678 56.678 57.367 -0.689 RESID 33 (E): CB 30.241 30.241 29.407 0.834 RESID 33 (E): H 8.390 8.390 8.519 -0.129 RESID 34 (H): N 120.453 120.453 121.449 -0.996 RESID 34 (H): HA 4.605 4.605 4.826 -0.221 RESID 34 (H): C 175.167 175.167 175.216 -0.049 RESID 34 (H): CA 56.035 56.035 55.557 0.478 RESID 34 (H): CB 29.938 29.938 29.376 0.562 RESID 34 (H): H 8.431 8.431 8.523 -0.092 RESID 35 (R): N 122.797 122.797 118.447 4.350 RESID 35 (R): HA 4.261 4.261 4.471 -0.210 RESID 35 (R): C 176.411 176.411 175.467 0.944 RESID 35 (R): CA 56.306 56.306 56.206 0.100 RESID 35 (R): CB 30.587 30.587 30.753 -0.166 RESID 35 (R): H 8.419 8.419 8.282 0.137 RESID 36 (K): N 122.974 122.974 121.104 1.870 RESID 36 (K): HA 4.288 4.288 4.459 -0.171 RESID 36 (K): C 176.738 176.738 174.446 2.292 RESID 36 (K): CA 56.514 56.514 56.310 0.204 RESID 36 (K): CB 32.857 32.857 34.332 -1.475 RESID 36 (K): H 8.482 8.482 7.945 0.537 RESID 37 (S): N 117.137 117.137 118.319 -1.182 RESID 37 (S): HA 4.469 4.469 4.740 -0.271 RESID 37 (S): C 174.495 174.495 173.532 0.963 RESID 37 (S): CA 58.115 58.115 58.464 -0.349 RESID 37 (S): CB 63.627 63.627 62.956 0.671 RESID 37 (S): H 8.410 8.410 8.492 -0.082 RESID 38 (S): N 118.622 118.622 119.404 -0.782 RESID 38 (S): HA 4.467 4.467 4.847 -0.380 RESID 38 (S): C 174.332 174.332 172.233 2.099 RESID 38 (S): CA 58.187 58.187 57.273 0.914 RESID 38 (S): CB 63.703 63.703 64.426 -0.723 RESID 38 (S): H 8.456 8.456 8.100 0.356 RESID 39 (K): N 124.176 124.176 122.108 2.068 RESID 39 (K): HA 4.478 4.478 4.748 -0.270 RESID 39 (K): C 174.904 174.904 175.594 -0.690 RESID 39 (K): CA 56.707 56.707 53.373 3.334 RESID 39 (K): CB 31.595 31.595 33.158 -1.563 RESID 39 (K): H 8.489 8.489 8.448 0.041 RESID 40 (P): HA 4.401 4.401 4.287 0.114 RESID 40 (P): C 178.173 178.173 178.515 -0.342 RESID 40 (P): CA 64.315 64.315 65.319 -1.003 RESID 40 (P): CB 31.675 31.675 32.009 -0.334 RESID 41 (I): N 120.414 120.414 117.735 2.679 RESID 41 (I): HA 3.967 3.967 3.899 0.068 RESID 41 (I): C 177.393 177.393 177.585 -0.192 RESID 41 (I): CA 62.575 62.575 64.467 -1.892 RESID 41 (I): CB 37.900 37.900 37.805 0.095 RESID 41 (I): H 8.011 8.011 7.856 0.155 RESID 42 (M): N 122.411 122.411 117.925 4.486 RESID 42 (M): HA 4.330 4.330 4.215 0.115 RESID 42 (M): C 178.050 178.050 178.604 -0.554 RESID 42 (M): CA 56.959 56.959 58.023 -1.064 RESID 42 (M): CB 32.024 32.024 31.281 0.743 RESID 42 (M): H 8.335 8.335 8.010 0.325 RESID 43 (E): N 121.832 121.832 118.124 3.708 RESID 43 (E): HA 4.193 4.193 4.124 0.069 RESID 43 (E): C 177.835 177.835 178.938 -1.103 RESID 43 (E): CA 58.157 58.157 58.812 -0.655 RESID 43 (E): CB 29.543 29.543 29.058 0.484 RESID 43 (E): H 8.397 8.397 8.643 -0.246 RESID 44 (K): N 121.347 121.347 121.635 -0.288 RESID 44 (K): HA 4.083 4.083 4.089 -0.006 RESID 44 (K): C 178.745 178.745 178.824 -0.079 RESID 44 (K): CA 58.846 58.846 58.638 0.208 RESID 44 (K): CB 32.493 32.493 32.250 0.243 RESID 44 (K): H 8.124 8.124 7.983 0.141 RESID 45 (R): N 120.603 120.603 118.884 1.719 RESID 45 (R): HA 4.247 4.247 3.955 0.292 RESID 45 (R): C 178.025 178.025 178.724 -0.699 RESID 45 (R): CA 58.201 58.201 59.949 -1.748 RESID 45 (R): CB 29.888 29.888 30.149 -0.261 RESID 45 (R): H 8.219 8.219 7.867 0.352 RESID 46 (R): N 121.714 121.714 119.720 1.994 RESID 46 (R): HA 3.908 3.908 3.993 -0.085 RESID 46 (R): C 177.855 177.855 178.278 -0.423 RESID 46 (R): CA 59.726 59.726 59.420 0.306 RESID 46 (R): CB 30.215 30.215 30.163 0.052 RESID 46 (R): H 8.245 8.245 8.264 -0.019 RESID 47 (R): N 118.469 118.469 119.578 -1.109 RESID 47 (R): HA 3.961 3.961 4.013 -0.052 RESID 47 (R): C 177.899 177.899 178.288 -0.389 RESID 47 (R): CA 58.541 58.541 59.259 -0.718 RESID 47 (R): CB 29.704 29.704 30.056 -0.352 RESID 47 (R): H 8.233 8.233 8.350 -0.117 RESID 48 (A): N 121.720 121.720 121.470 0.250 RESID 48 (A): HA 4.205 4.205 4.054 0.151 RESID 48 (A): C 180.284 180.284 179.787 0.497 RESID 48 (A): CA 54.815 54.815 55.113 -0.298 RESID 48 (A): CB 18.025 18.025 18.101 -0.076 RESID 48 (A): H 7.962 7.962 8.108 -0.146 RESID 49 (R): N 119.603 119.603 118.244 1.359 RESID 49 (R): C 179.589 179.589 178.878 0.711 RESID 49 (R): CA 59.291 59.291 59.458 -0.167 RESID 49 (R): CB 30.993 30.993 30.080 0.913 RESID 49 (R): H 8.103 8.103 7.660 0.443 RESID 50 (I): N 121.545 121.545 121.535 0.010 RESID 50 (I): HA 3.662 3.662 3.540 0.122 RESID 50 (I): C 177.372 177.372 177.674 -0.302 RESID 50 (I): CA 65.302 65.302 65.631 -0.329 RESID 50 (I): CB 38.216 38.216 37.386 0.829 RESID 50 (I): H 8.145 8.145 8.357 -0.212 RESID 51 (N): N 117.894 117.894 118.226 -0.332 RESID 51 (N): HA 4.407 4.407 4.378 0.029 RESID 51 (N): C 178.725 178.725 178.037 0.688 RESID 51 (N): CA 56.205 56.205 56.809 -0.603 RESID 51 (N): CB 37.594 37.594 38.157 -0.563 RESID 51 (N): H 8.431 8.431 8.115 0.316 RESID 52 (E): N 121.612 121.612 121.074 0.538 RESID 52 (E): HA 4.205 4.205 3.981 0.224 RESID 52 (E): C 179.243 179.243 179.179 0.064 RESID 52 (E): CA 59.291 59.291 59.685 -0.394 RESID 52 (E): CB 29.101 29.101 29.586 -0.485 RESID 52 (E): H 8.299 8.299 8.669 -0.370 RESID 53 (S): N 116.604 116.604 116.005 0.599 RESID 53 (S): C 176.283 176.283 176.579 -0.296 RESID 53 (S): CA 63.032 63.032 62.095 0.937 RESID 53 (S): H 8.254 8.254 8.168 0.086 RESID 54 (L): N 121.925 121.925 122.649 -0.724 RESID 54 (L): HA 3.962 3.962 4.002 -0.040 RESID 54 (L): C 178.897 178.897 178.009 0.888 RESID 54 (L): CA 58.116 58.116 58.056 0.060 RESID 54 (L): CB 41.576 41.576 41.922 -0.346 RESID 54 (L): H 8.693 8.693 8.604 0.089 RESID 55 (S): N 114.515 114.515 114.740 -0.225 RESID 55 (S): HA 4.181 4.181 4.066 0.115 RESID 55 (S): C 177.381 177.381 176.710 0.671 RESID 55 (S): CA 61.568 61.568 62.316 -0.748 RESID 55 (S): CB 62.527 62.527 63.273 -0.746 RESID 55 (S): H 7.823 7.823 8.321 -0.498 RESID 56 (Q): N 120.605 120.605 120.861 -0.256 RESID 56 (Q): HA 4.087 4.087 4.177 -0.090 RESID 56 (Q): C 178.904 178.904 178.117 0.787 RESID 56 (Q): CA 58.679 58.679 58.246 0.433 RESID 56 (Q): CB 28.669 28.669 28.357 0.312 RESID 56 (Q): H 7.886 7.886 7.800 0.086 RESID 57 (L): N 120.488 120.488 123.089 -2.601 RESID 57 (L): HA 3.953 3.953 3.911 0.042 RESID 57 (L): C 177.406 177.406 178.272 -0.866 RESID 57 (L): CA 57.957 57.957 58.515 -0.558 RESID 57 (L): CB 41.486 41.486 42.023 -0.537 RESID 57 (L): H 8.845 8.845 8.360 0.485 RESID 58 (K): N 118.053 118.053 116.815 1.238 RESID 58 (K): C 176.891 176.891 179.156 -2.265 RESID 58 (K): CA 60.535 60.535 59.146 1.389 RESID 58 (K): CB 31.903 31.903 31.765 0.138 RESID 58 (K): H 8.145 8.145 7.898 0.247 RESID 59 (T): N 112.948 112.948 117.996 -5.048 RESID 59 (T): HA 3.812 3.812 4.137 -0.325 RESID 59 (T): C 176.273 176.273 176.564 -0.291 RESID 59 (T): CA 66.367 66.367 66.596 -0.229 RESID 59 (T): CB 68.902 68.902 68.770 0.132 RESID 59 (T): H 7.393 7.393 7.654 -0.261 RESID 60 (L): N 120.435 120.435 121.749 -1.314 RESID 60 (L): HA 4.066 4.066 4.158 -0.092 RESID 60 (L): C 179.994 179.994 179.338 0.656 RESID 60 (L): CA 58.096 58.096 57.572 0.524 RESID 60 (L): CB 43.107 43.107 40.833 2.274 RESID 60 (L): H 8.005 8.005 8.537 -0.532 RESID 61 (I): N 120.041 120.041 119.521 0.520 RESID 61 (I): HA 3.934 3.934 3.823 0.111 RESID 61 (I): C 176.957 176.957 178.755 -1.798 RESID 61 (I): CA 60.979 60.979 63.908 -2.929 RESID 61 (I): CB 37.229 37.229 36.795 0.434 RESID 61 (I): H 8.847 8.847 8.387 0.460 RESID 62 (L): N 121.236 121.236 122.145 -0.909 RESID 62 (L): HA 3.909 3.909 4.064 -0.155 RESID 62 (L): C 179.562 179.562 178.346 1.216 RESID 62 (L): CA 58.035 58.035 57.668 0.367 RESID 62 (L): CB 40.219 40.219 40.747 -0.528 RESID 62 (L): H 7.944 7.944 8.332 -0.388 RESID 63 (D): N 117.983 117.983 119.307 -1.324 RESID 63 (D): HA 4.458 4.458 4.405 0.053 RESID 63 (D): C 178.858 178.858 177.357 1.501 RESID 63 (D): CA 56.964 56.964 56.975 -0.011 RESID 63 (D): CB 40.822 40.822 41.086 -0.264 RESID 63 (D): H 7.844 7.844 8.400 -0.556 RESID 64 (A): N 122.425 122.425 120.477 1.948 RESID 64 (A): HA 4.086 4.086 4.180 -0.094 RESID 64 (A): C 179.354 179.354 179.281 0.073 RESID 64 (A): CA 54.396 54.396 54.693 -0.297 RESID 64 (A): CB 17.785 17.785 19.075 -1.290 RESID 64 (A): H 7.869 7.869 7.862 0.007 RESID 65 (L): N 116.489 116.489 115.800 0.689 RESID 65 (L): HA 4.222 4.222 4.268 -0.046 RESID 65 (L): C 176.661 176.661 176.655 0.006 RESID 65 (L): CA 54.642 54.642 54.988 -0.346 RESID 65 (L): CB 41.957 41.957 42.900 -0.943 RESID 65 (L): H 7.669 7.669 7.429 0.240 RESID 66 (K): N 118.229 118.229 117.414 0.815 RESID 66 (K): HA 4.058 4.058 3.971 0.087 RESID 66 (K): C 176.651 176.651 175.899 0.752 RESID 66 (K): CA 57.100 57.100 57.169 -0.069 RESID 66 (K): CB 30.249 30.249 29.318 0.931 RESID 66 (K): H 7.806 7.806 8.307 -0.501 RESID 67 (K): N 119.380 119.380 119.391 -0.011 RESID 67 (K): HA 4.278 4.278 4.214 0.064 RESID 67 (K): C 176.163 176.163 176.554 -0.391 RESID 67 (K): CA 55.658 55.658 57.802 -2.144 RESID 67 (K): CB 33.462 33.462 33.288 0.174 RESID 67 (K): H 8.249 8.249 8.240 0.009 RESID 68 (D): N 120.812 120.812 115.115 5.697 RESID 68 (D): HA 4.601 4.601 4.794 -0.193 RESID 68 (D): C 177.001 177.001 175.595 1.406 RESID 68 (D): CA 54.192 54.192 53.600 0.592 RESID 68 (D): CB 41.383 41.383 43.890 -2.507 RESID 68 (D): H 8.350 8.350 7.548 0.802 RESID 69 (S): N 119.061 119.061 116.795 2.266 RESID 69 (S): HA 4.199 4.199 4.451 -0.252 RESID 69 (S): C 175.643 175.643 176.062 -0.419 RESID 69 (S): CA 59.636 59.636 59.854 -0.218 RESID 69 (S): CB 63.237 63.237 63.696 -0.459 RESID 69 (S): H 8.608 8.608 8.610 -0.002 RESID 70 (S): N 118.325 118.325 117.781 0.544 RESID 70 (S): HA 4.335 4.335 4.301 0.034 RESID 70 (S): C 175.275 175.275 175.431 -0.156 RESID 70 (S): CA 59.700 59.700 60.958 -1.258 RESID 70 (S): CB 63.243 63.243 63.083 0.160 RESID 70 (S): H 8.514 8.514 8.419 0.095 RESID 71 (R): N 121.317 121.317 116.575 4.742 RESID 71 (R): HA 4.231 4.231 4.185 0.046 RESID 71 (R): C 176.223 176.223 178.714 -2.491 RESID 71 (R): CA 56.368 56.368 57.976 -1.608 RESID 71 (R): CB 30.148 30.148 29.448 0.700 RESID 71 (R): H 7.965 7.965 8.311 -0.346 RESID 72 (H): N 118.894 118.894 120.933 -2.039 RESID 72 (H): HA 4.663 4.663 4.324 0.339 RESID 72 (H): C 175.122 175.122 176.903 -1.781 RESID 72 (H): CA 55.935 55.935 58.785 -2.850 RESID 72 (H): CB 29.974 29.974 30.025 -0.051 RESID 72 (H): H 8.036 8.036 7.770 0.266 RESID 73 (S): N 116.302 116.302 113.123 3.179 RESID 73 (S): HA 4.313 4.313 4.366 -0.053 RESID 73 (S): C 174.559 174.559 174.939 -0.380 RESID 73 (S): CA 59.297 59.297 60.025 -0.728 RESID 73 (S): CB 63.522 63.522 62.833 0.689 RESID 73 (S): H 8.029 8.029 8.281 -0.252 RESID 74 (K): N 122.545 122.545 121.478 1.067 RESID 74 (K): HA 4.336 4.336 4.490 -0.154 RESID 74 (K): C 175.929 175.929 175.010 0.919 RESID 74 (K): CA 55.918 55.918 54.691 1.227 RESID 74 (K): CB 32.143 32.143 32.920 -0.777 RESID 74 (K): H 8.394 8.394 7.428 0.966 RESID 75 (L): N 123.393 123.393 122.910 0.483 RESID 75 (L): HA 4.402 4.402 4.169 0.233 RESID 75 (L): C 176.575 176.575 176.777 -0.202 RESID 75 (L): CA 54.697 54.697 55.348 -0.651 RESID 75 (L): CB 43.481 43.481 41.813 1.668 RESID 75 (L): H 7.943 7.943 7.363 0.580 RESID 76 (E): N 123.357 123.357 123.491 -0.134 RESID 76 (E): HA 4.551 4.551 4.396 0.155 RESID 76 (E): C 177.445 177.445 177.063 0.382 RESID 76 (E): CA 54.962 54.962 55.387 -0.425 RESID 76 (E): CB 31.245 31.245 30.654 0.591 RESID 76 (E): H 9.136 9.136 8.359 0.777 RESID 77 (K): N 122.655 122.655 124.897 -2.242 RESID 77 (K): HA 3.830 3.830 3.857 -0.027 RESID 77 (K): C 177.908 177.908 178.313 -0.405 RESID 77 (K): CA 61.105 61.105 60.306 0.799 RESID 77 (K): CB 32.423 32.423 32.375 0.048 RESID 77 (K): H 8.858 8.858 8.890 -0.032 RESID 78 (A): N 118.008 118.008 118.695 -0.687 RESID 78 (A): HA 3.892 3.892 4.179 -0.287 RESID 78 (A): C 179.758 179.758 179.583 0.175 RESID 78 (A): CA 55.456 55.456 54.730 0.726 RESID 78 (A): CB 17.839 17.839 17.968 -0.129 RESID 78 (A): H 9.131 9.131 8.385 0.746 RESID 79 (D): N 114.744 114.744 119.550 -4.806 RESID 79 (D): HA 4.346 4.346 4.490 -0.144 RESID 79 (D): C 178.104 178.104 178.419 -0.315 RESID 79 (D): CA 57.088 57.088 56.681 0.408 RESID 79 (D): CB 41.728 41.728 40.785 0.943 RESID 79 (D): H 7.052 7.052 7.715 -0.663 RESID 80 (I): N 119.398 119.398 120.325 -0.927 RESID 80 (I): HA 3.592 3.592 3.611 -0.019 RESID 80 (I): C 179.567 179.567 177.947 1.620 RESID 80 (I): CA 64.201 64.201 65.672 -1.471 RESID 80 (I): CB 37.514 37.514 38.053 -0.539 RESID 80 (I): H 7.983 7.983 7.957 0.026 RESID 81 (L): N 120.930 120.930 120.037 0.893 RESID 81 (L): HA 3.931 3.931 3.841 0.090 RESID 81 (L): C 178.312 178.312 178.905 -0.593 RESID 81 (L): CA 58.588 58.588 58.266 0.322 RESID 81 (L): CB 41.727 41.727 41.153 0.574 RESID 81 (L): H 8.171 8.171 7.952 0.219 RESID 82 (E): N 119.314 119.314 119.233 0.081 RESID 82 (E): HA 3.917 3.917 3.903 0.014 RESID 82 (E): C 180.151 180.151 178.784 1.367 RESID 82 (E): CA 59.864 59.864 59.343 0.521 RESID 82 (E): CB 29.364 29.364 29.527 -0.163 RESID 82 (E): H 7.984 7.984 8.090 -0.106 RESID 83 (M): N 118.669 118.669 119.040 -0.371 RESID 83 (M): HA 4.033 4.033 3.934 0.099 RESID 83 (M): C 178.488 178.488 177.943 0.545 RESID 83 (M): CA 59.083 59.083 59.239 -0.155 RESID 83 (M): CB 33.883 33.883 32.419 1.464 RESID 83 (M): H 8.639 8.639 7.742 0.897 RESID 84 (T): N 118.733 118.733 116.070 2.663 RESID 84 (T): HA 3.853 3.853 4.009 -0.156 RESID 84 (T): C 175.659 175.659 176.731 -1.072 RESID 84 (T): CA 68.029 68.029 66.655 1.374 RESID 84 (T): CB 67.595 67.595 68.483 -0.888 RESID 84 (T): H 7.946 7.946 7.700 0.246 RESID 85 (V): N 122.083 122.083 121.909 0.174 RESID 85 (V): HA 3.311 3.311 3.635 -0.324 RESID 85 (V): C 177.078 177.078 177.503 -0.425 RESID 85 (V): CA 67.381 67.381 66.806 0.575 RESID 85 (V): CB 32.168 32.168 31.276 0.892 RESID 85 (V): H 8.089 8.089 7.816 0.273 RESID 86 (K): N 117.409 117.409 119.202 -1.793 RESID 86 (K): HA 3.835 3.835 3.960 -0.125 RESID 86 (K): C 178.617 178.617 179.162 -0.545 RESID 86 (K): CA 60.014 60.014 59.923 0.091 RESID 86 (K): CB 32.336 32.336 32.243 0.093 RESID 86 (K): H 7.785 7.785 8.329 -0.544 RESID 87 (H): N 118.731 118.731 117.891 0.840 RESID 87 (H): HA 4.513 4.513 4.400 0.113 RESID 87 (H): C 177.356 177.356 177.679 -0.323 RESID 87 (H): CA 59.368 59.368 57.923 1.445 RESID 87 (H): CB 32.047 32.047 29.327 2.720 RESID 87 (H): H 8.055 8.055 8.197 -0.142 RESID 88 (L): N 117.189 117.189 119.729 -2.540 RESID 88 (L): C 180.158 180.158 178.737 1.421 RESID 88 (L): CA 57.927 57.927 58.557 -0.630 RESID 88 (L): CB 41.748 41.748 41.069 0.679 RESID 88 (L): H 8.450 8.450 7.795 0.655 RESID 89 (R): N 119.542 119.542 120.077 -0.535 RESID 89 (R): HA 3.901 3.901 3.986 -0.085 RESID 89 (R): C 178.875 178.875 178.902 -0.027 RESID 89 (R): CA 59.667 59.667 59.343 0.324 RESID 89 (R): CB 29.542 29.542 29.504 0.038 RESID 89 (R): H 8.616 8.616 7.965 0.651 RESID 90 (N): N 118.676 118.676 119.201 -0.525 RESID 90 (N): HA 4.478 4.478 4.425 0.053 RESID 90 (N): C 177.824 177.824 177.742 0.082 RESID 90 (N): CA 55.393 55.393 56.021 -0.628 RESID 90 (N): CB 37.874 37.874 37.995 -0.121 RESID 90 (N): H 7.935 7.935 7.869 0.066 RESID 91 (L): N 119.885 119.885 121.077 -1.192 RESID 91 (L): HA 4.045 4.045 3.951 0.094 RESID 91 (L): C 178.707 178.707 178.894 -0.187 RESID 91 (L): CA 56.705 56.705 57.969 -1.264 RESID 91 (L): CB 41.918 41.918 41.627 0.291 RESID 91 (L): H 7.890 7.890 7.959 -0.069 RESID 92 (Q): N 118.288 118.288 117.346 0.942 RESID 92 (Q): HA 4.149 4.149 4.083 0.066 RESID 92 (Q): C 176.562 176.562 178.063 -1.501 RESID 92 (Q): CA 57.055 57.055 58.548 -1.493 RESID 92 (Q): CB 28.937 28.937 28.639 0.298 RESID 92 (Q): H 7.683 7.683 8.158 -0.475 RESID 93 (R): N 119.664 119.664 114.837 4.827 RESID 93 (R): HA 4.238 4.238 4.554 -0.316 RESID 93 (R): C 175.928 175.928 176.293 -0.365 RESID 93 (R): CA 56.467 56.467 56.030 0.437 RESID 93 (R): CB 30.459 30.459 30.133 0.327 RESID 93 (R): H 7.786 7.786 7.853 -0.067 RESID 94 (A): N 124.562 124.562 121.615 2.947 RESID 94 (A): HA 4.308 4.308 4.505 -0.197 RESID 94 (A): C 176.753 176.753 177.432 -0.679 RESID 94 (A): CA 52.465 52.465 52.370 0.095 RESID 94 (A): CB 19.023 19.023 19.814 -0.791 RESID 94 (A): H 8.017 8.017 7.600 0.417 N HA C CA CB H RESID 28 (P): ----- -0.078 1.253 -0.107 0.703 ----- RESID 29 (K): 0.423 -0.062 -0.836 -0.560 -0.224 0.365 RESID 30 (T): 1.238 -0.008 -1.187 -2.761 1.163 0.012 RESID 31 (A): 1.940 -0.041 0.689 0.349 0.084 0.430 RESID 32 (S): 3.260 0.424 1.670 0.419 0.457 0.472 RESID 33 (E): 3.255 0.224 1.250 -0.689 0.834 -0.129 RESID 34 (H): -0.996 -0.221 -0.049 0.478 0.562 -0.092 RESID 35 (R): 4.350 -0.210 0.944 0.100 -0.166 0.137 RESID 36 (K): 1.870 -0.171 2.292 0.204 -1.475 0.537 RESID 37 (S): -1.182 -0.271 0.963 -0.349 0.671 -0.082 RESID 38 (S): -0.782 -0.380 2.099 0.914 -0.723 0.356 RESID 39 (K): 2.068 -0.270 -0.690 3.334 -1.563 0.041 RESID 40 (P): ----- 0.114 -0.342 -1.003 -0.334 ----- RESID 41 (I): 2.679 0.068 -0.192 -1.892 0.095 0.155 RESID 42 (M): 4.486 0.115 -0.554 -1.064 0.743 0.325 RESID 43 (E): 3.708 0.069 -1.103 -0.655 0.484 -0.246 RESID 44 (K): -0.288 -0.006 -0.079 0.208 0.243 0.141 RESID 45 (R): 1.719 0.292 -0.699 -1.748 -0.261 0.352 RESID 46 (R): 1.994 -0.085 -0.423 0.306 0.052 -0.019 RESID 47 (R): -1.109 -0.052 -0.389 -0.718 -0.352 -0.117 RESID 48 (A): 0.250 0.151 0.497 -0.298 -0.076 -0.146 RESID 49 (R): 1.359 ----- 0.711 -0.167 0.913 0.443 RESID 50 (I): 0.010 0.122 -0.302 -0.329 0.829 -0.212 RESID 51 (N): -0.332 0.029 0.688 -0.603 -0.563 0.316 RESID 52 (E): 0.538 0.224 0.064 -0.394 -0.485 -0.370 RESID 53 (S): 0.599 ----- -0.296 0.937 ----- 0.086 RESID 54 (L): -0.724 -0.040 0.888 0.060 -0.346 0.089 RESID 55 (S): -0.225 0.115 0.671 -0.748 -0.746 -0.498 RESID 56 (Q): -0.256 -0.090 0.787 0.433 0.312 0.086 RESID 57 (L): -2.601 0.042 -0.866 -0.558 -0.537 0.485 RESID 58 (K): 1.238 ----- -2.265 1.389 0.138 0.247 RESID 59 (T): -5.048 -0.325 -0.291 -0.229 0.132 -0.261 RESID 60 (L): -1.314 -0.092 0.656 0.524 2.274 -0.532 RESID 61 (I): 0.520 0.111 -1.798 -2.929 0.434 0.460 RESID 62 (L): -0.909 -0.155 1.216 0.367 -0.528 -0.388 RESID 63 (D): -1.324 0.053 1.501 -0.011 -0.264 -0.556 RESID 64 (A): 1.948 -0.094 0.073 -0.297 -1.290 0.007 RESID 65 (L): 0.689 -0.046 0.006 -0.346 -0.943 0.240 RESID 66 (K): 0.815 0.087 0.752 -0.069 0.931 -0.501 RESID 67 (K): -0.011 0.064 -0.391 -2.144 0.174 0.009 RESID 68 (D): 5.697 -0.193 1.406 0.592 -2.507 0.802 RESID 69 (S): 2.266 -0.252 -0.419 -0.218 -0.459 -0.002 RESID 70 (S): 0.544 0.034 -0.156 -1.258 0.160 0.095 RESID 71 (R): 4.742 0.046 -2.491 -1.608 0.700 -0.346 RESID 72 (H): -2.039 0.339 -1.781 -2.850 -0.051 0.266 RESID 73 (S): 3.179 -0.053 -0.380 -0.728 0.689 -0.252 RESID 74 (K): 1.067 -0.154 0.919 1.227 -0.777 0.966 RESID 75 (L): 0.483 0.233 -0.202 -0.651 1.668 0.580 RESID 76 (E): -0.134 0.155 0.382 -0.425 0.591 0.777 RESID 77 (K): -2.242 -0.027 -0.405 0.799 0.048 -0.032 RESID 78 (A): -0.687 -0.287 0.175 0.726 -0.129 0.746 RESID 79 (D): -4.806 -0.144 -0.315 0.408 0.943 -0.663 RESID 80 (I): -0.927 -0.019 1.620 -1.471 -0.539 0.026 RESID 81 (L): 0.893 0.090 -0.593 0.322 0.574 0.219 RESID 82 (E): 0.081 0.014 1.367 0.521 -0.163 -0.106 RESID 83 (M): -0.371 0.099 0.545 -0.155 1.464 0.897 RESID 84 (T): 2.663 -0.156 -1.072 1.374 -0.888 0.246 RESID 85 (V): 0.174 -0.324 -0.425 0.575 0.892 0.273 RESID 86 (K): -1.793 -0.125 -0.545 0.091 0.093 -0.544 RESID 87 (H): 0.840 0.113 -0.323 1.445 2.720 -0.142 RESID 88 (L): -2.540 ----- 1.421 -0.630 0.679 0.655 RESID 89 (R): -0.535 -0.085 -0.027 0.324 0.038 0.651 RESID 90 (N): -0.525 0.053 0.082 -0.628 -0.121 0.066 RESID 91 (L): -1.192 0.094 -0.187 -1.264 0.291 -0.069 RESID 92 (Q): 0.942 0.066 -1.501 -1.493 0.298 -0.475 RESID 93 (R): 4.827 -0.316 -0.365 0.437 0.327 -0.067 RESID 94 (A): 2.947 -0.197 -0.679 0.095 -0.791 0.417 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 65 Average Difference: -0.576 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 64 Average Difference: 0.016 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 67 Average Difference: -0.044 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 68 Average Difference: 0.247 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 67 Average Difference: -0.120 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 65 Average Difference: -0.102 +/- 0.384 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.720 -0.094 RESID 27 (K): CA 54.410 54.410 55.136 -0.726 RESID 27 (K): CB 32.346 32.346 33.721 -1.375 RESID 28 (P): HA 4.402 4.402 4.527 -0.125 RESID 28 (P): C 176.815 176.815 176.437 0.378 RESID 28 (P): CA 62.876 62.876 62.767 0.109 RESID 28 (P): CB 32.162 32.162 32.653 -0.491 RESID 29 (K): N 122.449 122.449 125.435 -2.986 RESID 29 (K): HA 4.297 4.297 4.566 -0.269 RESID 29 (K): C 176.961 176.961 175.966 0.995 RESID 29 (K): CA 56.463 56.463 55.571 0.893 RESID 29 (K): CB 32.816 32.816 32.044 0.772 RESID 29 (K): H 8.586 8.586 8.474 0.112 RESID 30 (T): N 115.695 115.695 121.905 -6.210 RESID 30 (T): HA 4.293 4.293 4.497 -0.204 RESID 30 (T): C 174.354 174.354 174.657 -0.303 RESID 30 (T): CA 61.555 61.555 62.389 -0.834 RESID 30 (T): CB 69.949 69.949 69.583 0.366 RESID 30 (T): H 8.219 8.219 8.279 -0.060 RESID 31 (A): N 125.923 125.923 131.120 -5.197 RESID 31 (A): HA 4.312 4.312 3.996 0.316 RESID 31 (A): C 178.014 178.014 176.965 1.049 RESID 31 (A): CA 52.781 52.781 53.037 -0.256 RESID 31 (A): CB 19.125 19.125 18.108 1.017 RESID 31 (A): H 8.505 8.505 8.694 -0.189 RESID 32 (S): N 115.249 115.249 114.764 0.485 RESID 32 (S): HA 4.338 4.338 3.959 0.379 RESID 32 (S): C 174.783 174.783 174.760 0.023 RESID 32 (S): CA 58.633 58.633 58.821 -0.188 RESID 32 (S): CB 63.475 63.475 62.218 1.257 RESID 32 (S): H 8.365 8.365 8.233 0.132 RESID 33 (E): N 122.748 122.748 122.488 0.260 RESID 33 (E): HA 4.205 4.205 4.043 0.162 RESID 33 (E): C 176.411 176.411 176.328 0.083 RESID 33 (E): CA 56.678 56.678 57.759 -1.081 RESID 33 (E): CB 30.241 30.241 29.998 0.243 RESID 33 (E): H 8.390 8.390 8.644 -0.254 RESID 34 (H): N 120.453 120.453 116.156 4.297 RESID 34 (H): HA 4.605 4.605 4.561 0.044 RESID 34 (H): C 175.167 175.167 174.554 0.613 RESID 34 (H): CA 56.035 56.035 55.427 0.608 RESID 34 (H): CB 29.938 29.938 29.838 0.100 RESID 34 (H): H 8.431 8.431 7.727 0.704 RESID 35 (R): N 122.797 122.797 126.730 -3.933 RESID 35 (R): HA 4.261 4.261 4.367 -0.106 RESID 35 (R): C 176.411 176.411 175.466 0.945 RESID 35 (R): CA 56.306 56.306 55.647 0.659 RESID 35 (R): CB 30.587 30.587 30.128 0.459 RESID 35 (R): H 8.419 8.419 8.801 -0.382 RESID 36 (K): N 122.974 122.974 126.539 -3.565 RESID 36 (K): HA 4.288 4.288 4.501 -0.213 RESID 36 (K): C 176.738 176.738 176.173 0.565 RESID 36 (K): CA 56.514 56.514 55.116 1.398 RESID 36 (K): CB 32.857 32.857 32.852 0.005 RESID 36 (K): H 8.482 8.482 8.181 0.301 RESID 37 (S): N 117.137 117.137 123.311 -6.174 RESID 37 (S): HA 4.469 4.469 4.579 -0.110 RESID 37 (S): C 174.495 174.495 174.892 -0.397 RESID 37 (S): CA 58.115 58.115 58.724 -0.609 RESID 37 (S): CB 63.627 63.627 62.982 0.645 RESID 37 (S): H 8.410 8.410 8.690 -0.280 RESID 38 (S): N 118.622 118.622 119.532 -0.910 RESID 38 (S): HA 4.467 4.467 4.683 -0.216 RESID 38 (S): C 174.332 174.332 174.025 0.307 RESID 38 (S): CA 58.187 58.187 58.010 0.177 RESID 38 (S): CB 63.703 63.703 63.828 -0.125 RESID 38 (S): H 8.456 8.456 8.193 0.263 RESID 39 (K): N 124.176 124.176 123.955 0.221 RESID 39 (K): HA 4.478 4.478 4.811 -0.333 RESID 39 (K): C 174.904 174.904 175.559 -0.655 RESID 39 (K): CA 56.707 56.707 53.084 3.623 RESID 39 (K): CB 31.595 31.595 32.926 -1.331 RESID 39 (K): H 8.489 8.489 8.010 0.479 RESID 40 (P): HA 4.401 4.401 4.322 0.079 RESID 40 (P): C 178.173 178.173 178.725 -0.552 RESID 40 (P): CA 64.315 64.315 65.166 -0.851 RESID 40 (P): CB 31.675 31.675 32.057 -0.383 RESID 41 (I): N 120.414 120.414 117.827 2.587 RESID 41 (I): HA 3.967 3.967 3.874 0.093 RESID 41 (I): C 177.393 177.393 177.551 -0.158 RESID 41 (I): CA 62.575 62.575 64.625 -2.050 RESID 41 (I): CB 37.900 37.900 37.838 0.062 RESID 41 (I): H 8.011 8.011 7.867 0.144 RESID 42 (M): N 122.411 122.411 117.472 4.939 RESID 42 (M): HA 4.330 4.330 4.229 0.101 RESID 42 (M): C 178.050 178.050 178.611 -0.561 RESID 42 (M): CA 56.959 56.959 57.967 -1.008 RESID 42 (M): CB 32.024 32.024 31.180 0.844 RESID 42 (M): H 8.335 8.335 8.059 0.276 RESID 43 (E): N 121.832 121.832 118.937 2.895 RESID 43 (E): HA 4.193 4.193 4.091 0.102 RESID 43 (E): C 177.835 177.835 178.995 -1.160 RESID 43 (E): CA 58.157 58.157 59.063 -0.906 RESID 43 (E): CB 29.543 29.543 28.819 0.724 RESID 43 (E): H 8.397 8.397 8.336 0.061 RESID 44 (K): N 121.347 121.347 120.822 0.525 RESID 44 (K): HA 4.083 4.083 4.106 -0.023 RESID 44 (K): C 178.745 178.745 179.146 -0.401 RESID 44 (K): CA 58.846 58.846 59.532 -0.686 RESID 44 (K): CB 32.493 32.493 32.383 0.110 RESID 44 (K): H 8.124 8.124 7.702 0.422 RESID 45 (R): N 120.603 120.603 119.455 1.148 RESID 45 (R): HA 4.247 4.247 4.006 0.241 RESID 45 (R): C 178.025 178.025 178.499 -0.474 RESID 45 (R): CA 58.201 58.201 59.694 -1.492 RESID 45 (R): CB 29.888 29.888 30.085 -0.197 RESID 45 (R): H 8.219 8.219 8.035 0.184 RESID 46 (R): N 121.714 121.714 119.964 1.750 RESID 46 (R): HA 3.908 3.908 3.983 -0.075 RESID 46 (R): C 177.855 177.855 178.443 -0.588 RESID 46 (R): CA 59.726 59.726 59.566 0.160 RESID 46 (R): CB 30.215 30.215 30.105 0.110 RESID 46 (R): H 8.245 8.245 8.460 -0.215 RESID 47 (R): N 118.469 118.469 118.987 -0.518 RESID 47 (R): HA 3.961 3.961 3.961 0.000 RESID 47 (R): C 177.899 177.899 178.483 -0.584 RESID 47 (R): CA 58.541 58.541 59.304 -0.763 RESID 47 (R): CB 29.704 29.704 30.050 -0.346 RESID 47 (R): H 8.233 8.233 8.397 -0.164 RESID 48 (A): N 121.720 121.720 122.089 -0.369 RESID 48 (A): HA 4.205 4.205 3.973 0.232 RESID 48 (A): C 180.284 180.284 179.465 0.819 RESID 48 (A): CA 54.815 54.815 55.317 -0.502 RESID 48 (A): CB 18.025 18.025 18.339 -0.314 RESID 48 (A): H 7.962 7.962 8.270 -0.308 RESID 49 (R): N 119.603 119.603 118.346 1.257 RESID 49 (R): C 179.589 179.589 179.137 0.452 RESID 49 (R): CA 59.291 59.291 59.450 -0.159 RESID 49 (R): CB 30.993 30.993 30.147 0.846 RESID 49 (R): H 8.103 8.103 7.912 0.191 RESID 50 (I): N 121.545 121.545 121.467 0.078 RESID 50 (I): HA 3.662 3.662 3.521 0.141 RESID 50 (I): C 177.372 177.372 177.722 -0.350 RESID 50 (I): CA 65.302 65.302 65.699 -0.397 RESID 50 (I): CB 38.216 38.216 37.445 0.771 RESID 50 (I): H 8.145 8.145 8.549 -0.404 RESID 51 (N): N 117.894 117.894 118.347 -0.453 RESID 51 (N): HA 4.407 4.407 4.376 0.031 RESID 51 (N): C 178.725 178.725 178.228 0.497 RESID 51 (N): CA 56.205 56.205 56.669 -0.464 RESID 51 (N): CB 37.594 37.594 38.258 -0.663 RESID 51 (N): H 8.431 8.431 8.295 0.136 RESID 52 (E): N 121.612 121.612 120.794 0.818 RESID 52 (E): HA 4.205 4.205 4.084 0.121 RESID 52 (E): C 179.243 179.243 179.262 -0.019 RESID 52 (E): CA 59.291 59.291 59.443 -0.152 RESID 52 (E): CB 29.101 29.101 29.198 -0.097 RESID 52 (E): H 8.299 8.299 8.642 -0.343 RESID 53 (S): N 116.604 116.604 116.428 0.176 RESID 53 (S): C 176.283 176.283 176.808 -0.525 RESID 53 (S): CA 63.032 63.032 61.724 1.308 RESID 53 (S): H 8.254 8.254 8.306 -0.052 RESID 54 (L): N 121.925 121.925 122.802 -0.877 RESID 54 (L): HA 3.962 3.962 3.968 -0.006 RESID 54 (L): C 178.897 178.897 178.140 0.757 RESID 54 (L): CA 58.116 58.116 58.163 -0.047 RESID 54 (L): CB 41.576 41.576 42.013 -0.437 RESID 54 (L): H 8.693 8.693 8.462 0.231 RESID 55 (S): N 114.515 114.515 114.598 -0.083 RESID 55 (S): HA 4.181 4.181 4.096 0.085 RESID 55 (S): C 177.381 177.381 176.526 0.855 RESID 55 (S): CA 61.568 61.568 62.799 -1.231 RESID 55 (S): CB 62.527 62.527 63.142 -0.615 RESID 55 (S): H 7.823 7.823 8.227 -0.404 RESID 56 (Q): N 120.605 120.605 121.258 -0.653 RESID 56 (Q): HA 4.087 4.087 4.119 -0.032 RESID 56 (Q): C 178.904 178.904 178.004 0.900 RESID 56 (Q): CA 58.679 58.679 58.278 0.401 RESID 56 (Q): CB 28.669 28.669 28.421 0.249 RESID 56 (Q): H 7.886 7.886 7.728 0.158 RESID 57 (L): N 120.488 120.488 122.714 -2.226 RESID 57 (L): HA 3.953 3.953 3.906 0.047 RESID 57 (L): C 177.406 177.406 178.379 -0.973 RESID 57 (L): CA 57.957 57.957 58.359 -0.402 RESID 57 (L): CB 41.486 41.486 42.025 -0.539 RESID 57 (L): H 8.845 8.845 8.207 0.638 RESID 58 (K): N 118.053 118.053 116.797 1.256 RESID 58 (K): C 176.891 176.891 179.214 -2.323 RESID 58 (K): CA 60.535 60.535 59.104 1.431 RESID 58 (K): CB 31.903 31.903 31.812 0.091 RESID 58 (K): H 8.145 8.145 7.939 0.206 RESID 59 (T): N 112.948 112.948 118.230 -5.282 RESID 59 (T): HA 3.812 3.812 4.075 -0.263 RESID 59 (T): C 176.273 176.273 176.622 -0.349 RESID 59 (T): CA 66.367 66.367 66.385 -0.018 RESID 59 (T): CB 68.902 68.902 68.819 0.083 RESID 59 (T): H 7.393 7.393 7.686 -0.293 RESID 60 (L): N 120.435 120.435 122.127 -1.692 RESID 60 (L): HA 4.066 4.066 4.153 -0.087 RESID 60 (L): C 179.994 179.994 179.207 0.787 RESID 60 (L): CA 58.096 58.096 57.791 0.305 RESID 60 (L): CB 43.107 43.107 40.826 2.281 RESID 60 (L): H 8.005 8.005 8.654 -0.649 RESID 61 (I): N 120.041 120.041 119.460 0.581 RESID 61 (I): HA 3.934 3.934 3.826 0.108 RESID 61 (I): C 176.957 176.957 178.368 -1.411 RESID 61 (I): CA 60.979 60.979 63.594 -2.615 RESID 61 (I): CB 37.229 37.229 36.543 0.686 RESID 61 (I): H 8.847 8.847 8.129 0.718 RESID 62 (L): N 121.236 121.236 122.286 -1.050 RESID 62 (L): HA 3.909 3.909 4.000 -0.091 RESID 62 (L): C 179.562 179.562 178.544 1.018 RESID 62 (L): CA 58.035 58.035 58.482 -0.447 RESID 62 (L): CB 40.219 40.219 40.817 -0.598 RESID 62 (L): H 7.944 7.944 8.143 -0.199 RESID 63 (D): N 117.983 117.983 119.591 -1.608 RESID 63 (D): HA 4.458 4.458 4.362 0.096 RESID 63 (D): C 178.858 178.858 177.892 0.966 RESID 63 (D): CA 56.964 56.964 56.844 0.120 RESID 63 (D): CB 40.822 40.822 41.096 -0.274 RESID 63 (D): H 7.844 7.844 8.046 -0.202 RESID 64 (A): N 122.425 122.425 120.790 1.635 RESID 64 (A): HA 4.086 4.086 4.110 -0.024 RESID 64 (A): C 179.354 179.354 178.864 0.490 RESID 64 (A): CA 54.396 54.396 54.256 0.140 RESID 64 (A): CB 17.785 17.785 19.099 -1.313 RESID 64 (A): H 7.869 7.869 8.158 -0.289 RESID 65 (L): N 116.489 116.489 114.308 2.181 RESID 65 (L): HA 4.222 4.222 4.345 -0.123 RESID 65 (L): C 176.661 176.661 176.005 0.656 RESID 65 (L): CA 54.642 54.642 54.650 -0.008 RESID 65 (L): CB 41.957 41.957 43.177 -1.220 RESID 65 (L): H 7.669 7.669 7.431 0.238 RESID 66 (K): N 118.229 118.229 116.455 1.774 RESID 66 (K): HA 4.058 4.058 3.972 0.086 RESID 66 (K): C 176.651 176.651 176.048 0.603 RESID 66 (K): CA 57.100 57.100 57.359 -0.259 RESID 66 (K): CB 30.249 30.249 28.870 1.379 RESID 66 (K): H 7.806 7.806 8.102 -0.296 RESID 67 (K): N 119.380 119.380 119.027 0.353 RESID 67 (K): HA 4.278 4.278 4.145 0.133 RESID 67 (K): C 176.163 176.163 176.920 -0.757 RESID 67 (K): CA 55.658 55.658 58.215 -2.557 RESID 67 (K): CB 33.462 33.462 33.063 0.399 RESID 67 (K): H 8.249 8.249 8.085 0.164 RESID 68 (D): N 120.812 120.812 114.197 6.615 RESID 68 (D): HA 4.601 4.601 4.716 -0.115 RESID 68 (D): C 177.001 177.001 175.251 1.750 RESID 68 (D): CA 54.192 54.192 54.003 0.189 RESID 68 (D): CB 41.383 41.383 42.958 -1.575 RESID 68 (D): H 8.350 8.350 7.828 0.522 RESID 69 (S): N 119.061 119.061 118.165 0.896 RESID 69 (S): HA 4.199 4.199 4.424 -0.225 RESID 69 (S): C 175.643 175.643 176.138 -0.495 RESID 69 (S): CA 59.636 59.636 60.613 -0.977 RESID 69 (S): CB 63.237 63.237 63.767 -0.529 RESID 69 (S): H 8.608 8.608 8.590 0.018 RESID 70 (S): N 118.325 118.325 119.361 -1.036 RESID 70 (S): HA 4.335 4.335 4.327 0.008 RESID 70 (S): C 175.275 175.275 175.558 -0.283 RESID 70 (S): CA 59.700 59.700 61.730 -2.030 RESID 70 (S): CB 63.243 63.243 63.159 0.084 RESID 70 (S): H 8.514 8.514 9.155 -0.641 RESID 71 (R): N 121.317 121.317 118.540 2.777 RESID 71 (R): HA 4.231 4.231 4.261 -0.030 RESID 71 (R): C 176.223 176.223 176.841 -0.618 RESID 71 (R): CA 56.368 56.368 57.615 -1.247 RESID 71 (R): CB 30.148 30.148 29.043 1.105 RESID 71 (R): H 7.965 7.965 8.448 -0.483 RESID 72 (H): N 118.894 118.894 116.726 2.168 RESID 72 (H): HA 4.663 4.663 4.477 0.186 RESID 72 (H): C 175.122 175.122 175.974 -0.852 RESID 72 (H): CA 55.935 55.935 58.270 -2.335 RESID 72 (H): CB 29.974 29.974 30.518 -0.544 RESID 72 (H): H 8.036 8.036 7.672 0.364 RESID 73 (S): N 116.302 116.302 114.613 1.689 RESID 73 (S): HA 4.313 4.313 4.343 -0.030 RESID 73 (S): C 174.559 174.559 175.288 -0.729 RESID 73 (S): CA 59.297 59.297 59.459 -0.162 RESID 73 (S): CB 63.522 63.522 63.718 -0.196 RESID 73 (S): H 8.029 8.029 7.701 0.328 RESID 74 (K): N 122.545 122.545 120.951 1.594 RESID 74 (K): HA 4.336 4.336 4.441 -0.105 RESID 74 (K): C 175.929 175.929 175.381 0.548 RESID 74 (K): CA 55.918 55.918 54.573 1.345 RESID 74 (K): CB 32.143 32.143 32.259 -0.116 RESID 74 (K): H 8.394 8.394 7.573 0.821 RESID 75 (L): N 123.393 123.393 122.066 1.327 RESID 75 (L): HA 4.402 4.402 4.502 -0.100 RESID 75 (L): C 176.575 176.575 176.303 0.272 RESID 75 (L): CA 54.697 54.697 53.636 1.061 RESID 75 (L): CB 43.481 43.481 42.413 1.068 RESID 75 (L): H 7.943 7.943 7.683 0.260 RESID 76 (E): N 123.357 123.357 125.533 -2.176 RESID 76 (E): HA 4.551 4.551 4.404 0.147 RESID 76 (E): C 177.445 177.445 177.380 0.065 RESID 76 (E): CA 54.962 54.962 55.325 -0.363 RESID 76 (E): CB 31.245 31.245 31.032 0.213 RESID 76 (E): H 9.136 9.136 8.291 0.845 RESID 77 (K): N 122.655 122.655 124.333 -1.678 RESID 77 (K): HA 3.830 3.830 3.853 -0.023 RESID 77 (K): C 177.908 177.908 178.297 -0.389 RESID 77 (K): CA 61.105 61.105 60.339 0.766 RESID 77 (K): CB 32.423 32.423 32.376 0.047 RESID 77 (K): H 8.858 8.858 8.836 0.022 RESID 78 (A): N 118.008 118.008 118.676 -0.668 RESID 78 (A): HA 3.892 3.892 4.169 -0.277 RESID 78 (A): C 179.758 179.758 179.615 0.143 RESID 78 (A): CA 55.456 55.456 54.732 0.724 RESID 78 (A): CB 17.839 17.839 18.002 -0.163 RESID 78 (A): H 9.131 9.131 8.390 0.741 RESID 79 (D): N 114.744 114.744 119.286 -4.542 RESID 79 (D): HA 4.346 4.346 4.496 -0.150 RESID 79 (D): C 178.104 178.104 178.430 -0.326 RESID 79 (D): CA 57.088 57.088 56.920 0.168 RESID 79 (D): CB 41.728 41.728 41.013 0.715 RESID 79 (D): H 7.052 7.052 7.678 -0.626 RESID 80 (I): N 119.398 119.398 120.943 -1.545 RESID 80 (I): HA 3.592 3.592 3.585 0.007 RESID 80 (I): C 179.567 179.567 177.921 1.646 RESID 80 (I): CA 64.201 64.201 65.708 -1.507 RESID 80 (I): CB 37.514 37.514 38.127 -0.613 RESID 80 (I): H 7.983 7.983 8.077 -0.094 RESID 81 (L): N 120.930 120.930 119.567 1.363 RESID 81 (L): HA 3.931 3.931 3.801 0.130 RESID 81 (L): C 178.312 178.312 178.774 -0.462 RESID 81 (L): CA 58.588 58.588 58.365 0.223 RESID 81 (L): CB 41.727 41.727 41.239 0.488 RESID 81 (L): H 8.171 8.171 8.232 -0.061 RESID 82 (E): N 119.314 119.314 119.287 0.027 RESID 82 (E): HA 3.917 3.917 3.859 0.058 RESID 82 (E): C 180.151 180.151 178.759 1.392 RESID 82 (E): CA 59.864 59.864 59.459 0.405 RESID 82 (E): CB 29.364 29.364 29.519 -0.155 RESID 82 (E): H 7.984 7.984 7.953 0.031 RESID 83 (M): N 118.669 118.669 119.338 -0.669 RESID 83 (M): HA 4.033 4.033 3.940 0.093 RESID 83 (M): C 178.488 178.488 177.888 0.600 RESID 83 (M): CA 59.083 59.083 58.118 0.965 RESID 83 (M): CB 33.883 33.883 32.042 1.841 RESID 83 (M): H 8.639 8.639 7.570 1.069 RESID 84 (T): N 118.733 118.733 116.381 2.352 RESID 84 (T): HA 3.853 3.853 3.917 -0.064 RESID 84 (T): C 175.659 175.659 176.831 -1.172 RESID 84 (T): CA 68.029 68.029 67.375 0.654 RESID 84 (T): CB 67.595 67.595 68.403 -0.808 RESID 84 (T): H 7.946 7.946 7.700 0.246 RESID 85 (V): N 122.083 122.083 121.308 0.775 RESID 85 (V): HA 3.311 3.311 3.620 -0.309 RESID 85 (V): C 177.078 177.078 177.502 -0.424 RESID 85 (V): CA 67.381 67.381 66.986 0.395 RESID 85 (V): CB 32.168 32.168 31.343 0.825 RESID 85 (V): H 8.089 8.089 7.988 0.101 RESID 86 (K): N 117.409 117.409 119.047 -1.638 RESID 86 (K): HA 3.835 3.835 4.089 -0.254 RESID 86 (K): C 178.617 178.617 179.507 -0.890 RESID 86 (K): CA 60.014 60.014 59.337 0.677 RESID 86 (K): CB 32.336 32.336 32.214 0.122 RESID 86 (K): H 7.785 7.785 8.338 -0.553 RESID 87 (H): N 118.731 118.731 118.873 -0.142 RESID 87 (H): HA 4.513 4.513 4.487 0.026 RESID 87 (H): C 177.356 177.356 177.257 0.099 RESID 87 (H): CA 59.368 59.368 57.106 2.262 RESID 87 (H): CB 32.047 32.047 29.296 2.751 RESID 87 (H): H 8.055 8.055 8.247 -0.192 RESID 88 (L): N 117.189 117.189 121.416 -4.227 RESID 88 (L): C 180.158 180.158 178.275 1.883 RESID 88 (L): CA 57.927 57.927 58.147 -0.220 RESID 88 (L): CB 41.748 41.748 41.881 -0.133 RESID 88 (L): H 8.450 8.450 7.937 0.513 RESID 89 (R): N 119.542 119.542 118.677 0.865 RESID 89 (R): HA 3.901 3.901 3.954 -0.053 RESID 89 (R): C 178.875 178.875 178.876 -0.001 RESID 89 (R): CA 59.667 59.667 58.525 1.142 RESID 89 (R): CB 29.542 29.542 28.904 0.638 RESID 89 (R): H 8.616 8.616 7.861 0.755 RESID 90 (N): N 118.676 118.676 118.777 -0.101 RESID 90 (N): HA 4.478 4.478 4.506 -0.028 RESID 90 (N): C 177.824 177.824 178.062 -0.238 RESID 90 (N): CA 55.393 55.393 55.900 -0.507 RESID 90 (N): CB 37.874 37.874 38.025 -0.151 RESID 90 (N): H 7.935 7.935 7.755 0.180 RESID 91 (L): N 119.885 119.885 120.927 -1.042 RESID 91 (L): HA 4.045 4.045 4.101 -0.056 RESID 91 (L): C 178.707 178.707 179.528 -0.821 RESID 91 (L): CA 56.705 56.705 57.928 -1.223 RESID 91 (L): CB 41.918 41.918 41.787 0.131 RESID 91 (L): H 7.890 7.890 8.484 -0.594 RESID 92 (Q): N 118.288 118.288 118.389 -0.101 RESID 92 (Q): HA 4.149 4.149 4.143 0.006 RESID 92 (Q): C 176.562 176.562 178.227 -1.665 RESID 92 (Q): CA 57.055 57.055 58.301 -1.246 RESID 92 (Q): CB 28.937 28.937 28.283 0.654 RESID 92 (Q): H 7.683 7.683 8.412 -0.729 RESID 93 (R): N 119.664 119.664 116.646 3.018 RESID 93 (R): HA 4.238 4.238 4.426 -0.188 RESID 93 (R): C 175.928 175.928 176.907 -0.979 RESID 93 (R): CA 56.467 56.467 56.914 -0.447 RESID 93 (R): CB 30.459 30.459 29.304 1.155 RESID 93 (R): H 7.786 7.786 8.050 -0.264 RESID 94 (A): N 124.562 124.562 122.193 2.369 RESID 94 (A): HA 4.308 4.308 4.277 0.031 RESID 94 (A): C 176.753 176.753 177.502 -0.749 RESID 94 (A): CA 52.465 52.465 53.206 -0.741 RESID 94 (A): CB 19.023 19.023 19.251 -0.228 RESID 94 (A): H 8.017 8.017 7.796 0.221 N HA C CA CB H RESID 28 (P): ----- -0.125 0.378 0.109 -0.491 ----- RESID 29 (K): -2.986 -0.269 0.995 0.893 0.772 0.112 RESID 30 (T): -6.210 -0.204 -0.303 -0.834 0.366 -0.060 RESID 31 (A): -5.197 0.316 1.049 -0.256 1.017 -0.189 RESID 32 (S): 0.485 0.379 0.023 -0.188 1.257 0.132 RESID 33 (E): 0.260 0.162 0.083 -1.081 0.243 -0.254 RESID 34 (H): 4.297 0.044 0.613 0.608 0.100 0.704 RESID 35 (R): -3.933 -0.106 0.945 0.659 0.459 -0.382 RESID 36 (K): -3.565 -0.213 0.565 1.398 0.005 0.301 RESID 37 (S): -6.174 -0.110 -0.397 -0.609 0.645 -0.280 RESID 38 (S): -0.910 -0.216 0.307 0.177 -0.125 0.263 RESID 39 (K): 0.221 -0.333 -0.655 3.623 -1.331 0.479 RESID 40 (P): ----- 0.079 -0.552 -0.851 -0.383 ----- RESID 41 (I): 2.587 0.093 -0.158 -2.050 0.062 0.144 RESID 42 (M): 4.939 0.101 -0.561 -1.008 0.844 0.276 RESID 43 (E): 2.895 0.102 -1.160 -0.906 0.724 0.061 RESID 44 (K): 0.525 -0.023 -0.401 -0.686 0.110 0.422 RESID 45 (R): 1.148 0.241 -0.474 -1.492 -0.197 0.184 RESID 46 (R): 1.750 -0.075 -0.588 0.160 0.110 -0.215 RESID 47 (R): -0.518 0.000 -0.584 -0.763 -0.346 -0.164 RESID 48 (A): -0.369 0.232 0.819 -0.502 -0.314 -0.308 RESID 49 (R): 1.257 ----- 0.452 -0.159 0.846 0.191 RESID 50 (I): 0.078 0.141 -0.350 -0.397 0.771 -0.404 RESID 51 (N): -0.453 0.031 0.497 -0.464 -0.663 0.136 RESID 52 (E): 0.818 0.121 -0.019 -0.152 -0.097 -0.343 RESID 53 (S): 0.176 ----- -0.525 1.308 ----- -0.052 RESID 54 (L): -0.877 -0.006 0.757 -0.047 -0.437 0.231 RESID 55 (S): -0.083 0.085 0.855 -1.231 -0.615 -0.404 RESID 56 (Q): -0.653 -0.032 0.900 0.401 0.249 0.158 RESID 57 (L): -2.226 0.047 -0.973 -0.402 -0.539 0.638 RESID 58 (K): 1.256 ----- -2.323 1.431 0.091 0.206 RESID 59 (T): -5.282 -0.263 -0.349 -0.018 0.083 -0.293 RESID 60 (L): -1.692 -0.087 0.787 0.305 2.281 -0.649 RESID 61 (I): 0.581 0.108 -1.411 -2.615 0.686 0.718 RESID 62 (L): -1.050 -0.091 1.018 -0.447 -0.598 -0.199 RESID 63 (D): -1.608 0.096 0.966 0.120 -0.274 -0.202 RESID 64 (A): 1.635 -0.024 0.490 0.140 -1.313 -0.289 RESID 65 (L): 2.181 -0.123 0.656 -0.008 -1.220 0.238 RESID 66 (K): 1.774 0.086 0.603 -0.259 1.379 -0.296 RESID 67 (K): 0.353 0.133 -0.757 -2.557 0.399 0.164 RESID 68 (D): 6.615 -0.115 1.750 0.189 -1.575 0.522 RESID 69 (S): 0.896 -0.225 -0.495 -0.977 -0.529 0.018 RESID 70 (S): -1.036 0.008 -0.283 -2.030 0.084 -0.641 RESID 71 (R): 2.777 -0.030 -0.618 -1.247 1.105 -0.483 RESID 72 (H): 2.168 0.186 -0.852 -2.335 -0.544 0.364 RESID 73 (S): 1.689 -0.030 -0.729 -0.162 -0.196 0.328 RESID 74 (K): 1.594 -0.105 0.548 1.345 -0.116 0.821 RESID 75 (L): 1.327 -0.100 0.272 1.061 1.068 0.260 RESID 76 (E): -2.176 0.147 0.065 -0.363 0.213 0.845 RESID 77 (K): -1.678 -0.023 -0.389 0.766 0.047 0.022 RESID 78 (A): -0.668 -0.277 0.143 0.724 -0.163 0.741 RESID 79 (D): -4.542 -0.150 -0.326 0.168 0.715 -0.626 RESID 80 (I): -1.545 0.007 1.646 -1.507 -0.613 -0.094 RESID 81 (L): 1.363 0.130 -0.462 0.223 0.488 -0.061 RESID 82 (E): 0.027 0.058 1.392 0.405 -0.155 0.031 RESID 83 (M): -0.669 0.093 0.600 0.965 1.841 1.069 RESID 84 (T): 2.352 -0.064 -1.172 0.654 -0.808 0.246 RESID 85 (V): 0.775 -0.309 -0.424 0.395 0.825 0.101 RESID 86 (K): -1.638 -0.254 -0.890 0.677 0.122 -0.553 RESID 87 (H): -0.142 0.026 0.099 2.262 2.751 -0.192 RESID 88 (L): -4.227 ----- 1.883 -0.220 -0.133 0.513 RESID 89 (R): 0.865 -0.053 -0.001 1.142 0.638 0.755 RESID 90 (N): -0.101 -0.028 -0.238 -0.507 -0.151 0.180 RESID 91 (L): -1.042 -0.056 -0.821 -1.223 0.131 -0.594 RESID 92 (Q): -0.101 0.006 -1.665 -1.246 0.654 -0.729 RESID 93 (R): 3.018 -0.188 -0.979 -0.447 1.155 -0.264 RESID 94 (A): 2.369 0.031 -0.749 -0.741 -0.228 0.221 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 65 Average Difference: 0.097 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 64 Average Difference: 0.017 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 67 Average Difference: 0.022 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 68 Average Difference: 0.168 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 67 Average Difference: -0.146 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 65 Average Difference: -0.055 +/- 0.413 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.276 0.350 RESID 27 (K): CA 54.410 54.410 56.219 -1.810 RESID 27 (K): CB 32.346 32.346 31.820 0.526 RESID 28 (P): HA 4.402 4.402 4.586 -0.184 RESID 28 (P): C 176.815 176.815 176.758 0.057 RESID 28 (P): CA 62.876 62.876 62.701 0.175 RESID 28 (P): CB 32.162 32.162 31.732 0.430 RESID 29 (K): N 122.449 122.449 125.445 -2.996 RESID 29 (K): HA 4.297 4.297 4.298 -0.001 RESID 29 (K): C 176.961 176.961 177.303 -0.342 RESID 29 (K): CA 56.463 56.463 57.615 -1.152 RESID 29 (K): CB 32.816 32.816 33.067 -0.251 RESID 29 (K): H 8.586 8.586 8.684 -0.098 RESID 30 (T): N 115.695 115.695 111.347 4.348 RESID 30 (T): HA 4.293 4.293 4.345 -0.052 RESID 30 (T): C 174.354 174.354 172.896 1.458 RESID 30 (T): CA 61.555 61.555 62.939 -1.384 RESID 30 (T): CB 69.949 69.949 68.887 1.062 RESID 30 (T): H 8.219 8.219 8.313 -0.094 RESID 31 (A): N 125.923 125.923 125.034 0.889 RESID 31 (A): HA 4.312 4.312 4.586 -0.274 RESID 31 (A): C 178.014 178.014 176.641 1.373 RESID 31 (A): CA 52.781 52.781 52.104 0.677 RESID 31 (A): CB 19.125 19.125 20.302 -1.177 RESID 31 (A): H 8.505 8.505 7.804 0.701 RESID 32 (S): N 115.249 115.249 118.970 -3.721 RESID 32 (S): HA 4.338 4.338 4.475 -0.137 RESID 32 (S): C 174.783 174.783 174.484 0.299 RESID 32 (S): CA 58.633 58.633 57.459 1.174 RESID 32 (S): CB 63.475 63.475 63.671 -0.196 RESID 32 (S): H 8.365 8.365 8.549 -0.184 RESID 33 (E): N 122.748 122.748 128.275 -5.527 RESID 33 (E): HA 4.205 4.205 4.331 -0.126 RESID 33 (E): C 176.411 176.411 175.960 0.451 RESID 33 (E): CA 56.678 56.678 56.692 -0.014 RESID 33 (E): CB 30.241 30.241 29.626 0.615 RESID 33 (E): H 8.390 8.390 8.746 -0.356 RESID 34 (H): N 120.453 120.453 124.936 -4.483 RESID 34 (H): HA 4.605 4.605 4.488 0.117 RESID 34 (H): C 175.167 175.167 175.874 -0.707 RESID 34 (H): CA 56.035 56.035 58.762 -2.727 RESID 34 (H): CB 29.938 29.938 30.909 -0.971 RESID 34 (H): H 8.431 8.431 8.657 -0.226 RESID 35 (R): N 122.797 122.797 119.699 3.098 RESID 35 (R): HA 4.261 4.261 4.333 -0.072 RESID 35 (R): C 176.411 176.411 175.950 0.461 RESID 35 (R): CA 56.306 56.306 57.133 -0.827 RESID 35 (R): CB 30.587 30.587 30.925 -0.338 RESID 35 (R): H 8.419 8.419 8.532 -0.113 RESID 36 (K): N 122.974 122.974 120.996 1.978 RESID 36 (K): HA 4.288 4.288 4.413 -0.125 RESID 36 (K): C 176.738 176.738 176.690 0.048 RESID 36 (K): CA 56.514 56.514 55.200 1.314 RESID 36 (K): CB 32.857 32.857 30.815 2.042 RESID 36 (K): H 8.482 8.482 8.171 0.311 RESID 37 (S): N 117.137 117.137 121.015 -3.878 RESID 37 (S): HA 4.469 4.469 4.432 0.037 RESID 37 (S): C 174.495 174.495 174.383 0.112 RESID 37 (S): CA 58.115 58.115 59.029 -0.914 RESID 37 (S): CB 63.627 63.627 63.347 0.280 RESID 37 (S): H 8.410 8.410 8.182 0.228 RESID 38 (S): N 118.622 118.622 111.561 7.061 RESID 38 (S): HA 4.467 4.467 4.234 0.233 RESID 38 (S): C 174.332 174.332 173.608 0.724 RESID 38 (S): CA 58.187 58.187 59.434 -1.247 RESID 38 (S): CB 63.703 63.703 62.370 1.333 RESID 38 (S): H 8.456 8.456 8.452 0.004 RESID 39 (K): N 124.176 124.176 121.127 3.049 RESID 39 (K): HA 4.478 4.478 4.680 -0.202 RESID 39 (K): C 174.904 174.904 175.774 -0.870 RESID 39 (K): CA 56.707 56.707 53.943 2.764 RESID 39 (K): CB 31.595 31.595 32.120 -0.525 RESID 39 (K): H 8.489 8.489 7.931 0.558 RESID 40 (P): HA 4.401 4.401 4.296 0.105 RESID 40 (P): C 178.173 178.173 178.819 -0.646 RESID 40 (P): CA 64.315 64.315 65.435 -1.120 RESID 40 (P): CB 31.675 31.675 31.951 -0.276 RESID 41 (I): N 120.414 120.414 117.472 2.942 RESID 41 (I): HA 3.967 3.967 3.975 -0.008 RESID 41 (I): C 177.393 177.393 177.454 -0.061 RESID 41 (I): CA 62.575 62.575 64.375 -1.800 RESID 41 (I): CB 37.900 37.900 37.823 0.077 RESID 41 (I): H 8.011 8.011 7.808 0.203 RESID 42 (M): N 122.411 122.411 118.647 3.764 RESID 42 (M): HA 4.330 4.330 4.215 0.115 RESID 42 (M): C 178.050 178.050 178.686 -0.636 RESID 42 (M): CA 56.959 56.959 57.965 -1.006 RESID 42 (M): CB 32.024 32.024 31.155 0.869 RESID 42 (M): H 8.335 8.335 8.063 0.272 RESID 43 (E): N 121.832 121.832 118.380 3.452 RESID 43 (E): HA 4.193 4.193 4.056 0.137 RESID 43 (E): C 177.835 177.835 178.777 -0.942 RESID 43 (E): CA 58.157 58.157 59.146 -0.989 RESID 43 (E): CB 29.543 29.543 28.851 0.692 RESID 43 (E): H 8.397 8.397 8.846 -0.449 RESID 44 (K): N 121.347 121.347 121.212 0.135 RESID 44 (K): HA 4.083 4.083 4.068 0.015 RESID 44 (K): C 178.745 178.745 178.943 -0.198 RESID 44 (K): CA 58.846 58.846 59.165 -0.319 RESID 44 (K): CB 32.493 32.493 32.413 0.080 RESID 44 (K): H 8.124 8.124 7.666 0.458 RESID 45 (R): N 120.603 120.603 118.589 2.014 RESID 45 (R): HA 4.247 4.247 3.997 0.250 RESID 45 (R): C 178.025 178.025 179.303 -1.278 RESID 45 (R): CA 58.201 58.201 59.654 -1.453 RESID 45 (R): CB 29.888 29.888 30.130 -0.242 RESID 45 (R): H 8.219 8.219 8.428 -0.209 RESID 46 (R): N 121.714 121.714 120.166 1.548 RESID 46 (R): HA 3.908 3.908 4.085 -0.177 RESID 46 (R): C 177.855 177.855 178.061 -0.206 RESID 46 (R): CA 59.726 59.726 59.312 0.414 RESID 46 (R): CB 30.215 30.215 30.176 0.039 RESID 46 (R): H 8.245 8.245 8.274 -0.029 RESID 47 (R): N 118.469 118.469 119.634 -1.165 RESID 47 (R): HA 3.961 3.961 4.042 -0.081 RESID 47 (R): C 177.899 177.899 178.158 -0.259 RESID 47 (R): CA 58.541 58.541 59.394 -0.853 RESID 47 (R): CB 29.704 29.704 30.159 -0.455 RESID 47 (R): H 8.233 8.233 8.318 -0.085 RESID 48 (A): N 121.720 121.720 121.558 0.162 RESID 48 (A): HA 4.205 4.205 4.029 0.176 RESID 48 (A): C 180.284 180.284 179.705 0.579 RESID 48 (A): CA 54.815 54.815 55.264 -0.449 RESID 48 (A): CB 18.025 18.025 18.082 -0.057 RESID 48 (A): H 7.962 7.962 8.506 -0.544 RESID 49 (R): N 119.603 119.603 118.711 0.892 RESID 49 (R): C 179.589 179.589 179.015 0.574 RESID 49 (R): CA 59.291 59.291 59.259 0.032 RESID 49 (R): CB 30.993 30.993 30.160 0.833 RESID 49 (R): H 8.103 8.103 7.598 0.505 RESID 50 (I): N 121.545 121.545 121.173 0.372 RESID 50 (I): HA 3.662 3.662 3.560 0.102 RESID 50 (I): C 177.372 177.372 177.836 -0.464 RESID 50 (I): CA 65.302 65.302 65.601 -0.299 RESID 50 (I): CB 38.216 38.216 37.556 0.660 RESID 50 (I): H 8.145 8.145 8.487 -0.342 RESID 51 (N): N 117.894 117.894 118.228 -0.334 RESID 51 (N): HA 4.407 4.407 4.453 -0.046 RESID 51 (N): C 178.725 178.725 178.156 0.569 RESID 51 (N): CA 56.205 56.205 56.156 0.049 RESID 51 (N): CB 37.594 37.594 38.010 -0.416 RESID 51 (N): H 8.431 8.431 8.469 -0.038 RESID 52 (E): N 121.612 121.612 120.405 1.207 RESID 52 (E): HA 4.205 4.205 4.046 0.159 RESID 52 (E): C 179.243 179.243 178.933 0.310 RESID 52 (E): CA 59.291 59.291 59.423 -0.132 RESID 52 (E): CB 29.101 29.101 29.118 -0.017 RESID 52 (E): H 8.299 8.299 8.549 -0.250 RESID 53 (S): N 116.604 116.604 116.351 0.253 RESID 53 (S): C 176.283 176.283 176.612 -0.329 RESID 53 (S): CA 63.032 63.032 61.609 1.423 RESID 53 (S): H 8.254 8.254 8.008 0.246 RESID 54 (L): N 121.925 121.925 122.028 -0.103 RESID 54 (L): HA 3.962 3.962 3.969 -0.007 RESID 54 (L): C 178.897 178.897 178.406 0.491 RESID 54 (L): CA 58.116 58.116 58.003 0.113 RESID 54 (L): CB 41.576 41.576 41.967 -0.390 RESID 54 (L): H 8.693 8.693 8.525 0.168 RESID 55 (S): N 114.515 114.515 115.036 -0.521 RESID 55 (S): HA 4.181 4.181 4.128 0.053 RESID 55 (S): C 177.381 177.381 176.514 0.867 RESID 55 (S): CA 61.568 61.568 62.643 -1.075 RESID 55 (S): CB 62.527 62.527 63.028 -0.501 RESID 55 (S): H 7.823 7.823 8.340 -0.517 RESID 56 (Q): N 120.605 120.605 122.091 -1.486 RESID 56 (Q): HA 4.087 4.087 4.183 -0.096 RESID 56 (Q): C 178.904 178.904 177.886 1.018 RESID 56 (Q): CA 58.679 58.679 58.276 0.403 RESID 56 (Q): CB 28.669 28.669 28.470 0.199 RESID 56 (Q): H 7.886 7.886 8.066 -0.180 RESID 57 (L): N 120.488 120.488 123.239 -2.751 RESID 57 (L): HA 3.953 3.953 3.966 -0.013 RESID 57 (L): C 177.406 177.406 178.273 -0.867 RESID 57 (L): CA 57.957 57.957 58.337 -0.380 RESID 57 (L): CB 41.486 41.486 41.580 -0.094 RESID 57 (L): H 8.845 8.845 8.597 0.248 RESID 58 (K): N 118.053 118.053 116.286 1.767 RESID 58 (K): C 176.891 176.891 179.087 -2.196 RESID 58 (K): CA 60.535 60.535 59.208 1.327 RESID 58 (K): CB 31.903 31.903 31.940 -0.037 RESID 58 (K): H 8.145 8.145 8.052 0.093 RESID 59 (T): N 112.948 112.948 117.985 -5.037 RESID 59 (T): HA 3.812 3.812 4.017 -0.205 RESID 59 (T): C 176.273 176.273 176.836 -0.563 RESID 59 (T): CA 66.367 66.367 66.443 -0.076 RESID 59 (T): CB 68.902 68.902 68.696 0.206 RESID 59 (T): H 7.393 7.393 7.580 -0.187 RESID 60 (L): N 120.435 120.435 121.570 -1.135 RESID 60 (L): HA 4.066 4.066 4.051 0.015 RESID 60 (L): C 179.994 179.994 179.133 0.861 RESID 60 (L): CA 58.096 58.096 58.254 -0.158 RESID 60 (L): CB 43.107 43.107 41.392 1.715 RESID 60 (L): H 8.005 8.005 8.585 -0.580 RESID 61 (I): N 120.041 120.041 119.955 0.086 RESID 61 (I): HA 3.934 3.934 3.695 0.239 RESID 61 (I): C 176.957 176.957 178.128 -1.171 RESID 61 (I): CA 60.979 60.979 63.852 -2.873 RESID 61 (I): CB 37.229 37.229 37.030 0.199 RESID 61 (I): H 8.847 8.847 7.677 1.170 RESID 62 (L): N 121.236 121.236 120.067 1.169 RESID 62 (L): HA 3.909 3.909 3.925 -0.016 RESID 62 (L): C 179.562 179.562 179.106 0.456 RESID 62 (L): CA 58.035 58.035 57.511 0.524 RESID 62 (L): CB 40.219 40.219 40.527 -0.308 RESID 62 (L): H 7.944 7.944 8.292 -0.348 RESID 63 (D): N 117.983 117.983 120.095 -2.112 RESID 63 (D): HA 4.458 4.458 4.410 0.048 RESID 63 (D): C 178.858 178.858 176.792 2.066 RESID 63 (D): CA 56.964 56.964 56.857 0.107 RESID 63 (D): CB 40.822 40.822 41.244 -0.422 RESID 63 (D): H 7.844 7.844 8.265 -0.421 RESID 64 (A): N 122.425 122.425 119.405 3.020 RESID 64 (A): HA 4.086 4.086 4.283 -0.197 RESID 64 (A): C 179.354 179.354 179.104 0.250 RESID 64 (A): CA 54.396 54.396 54.074 0.322 RESID 64 (A): CB 17.785 17.785 19.393 -1.608 RESID 64 (A): H 7.869 7.869 7.561 0.308 RESID 65 (L): N 116.489 116.489 115.371 1.118 RESID 65 (L): HA 4.222 4.222 4.187 0.035 RESID 65 (L): C 176.661 176.661 176.582 0.079 RESID 65 (L): CA 54.642 54.642 55.016 -0.374 RESID 65 (L): CB 41.957 41.957 42.645 -0.688 RESID 65 (L): H 7.669 7.669 7.478 0.191 RESID 66 (K): N 118.229 118.229 116.157 2.072 RESID 66 (K): HA 4.058 4.058 3.984 0.074 RESID 66 (K): C 176.651 176.651 176.375 0.276 RESID 66 (K): CA 57.100 57.100 57.161 -0.061 RESID 66 (K): CB 30.249 30.249 29.910 0.339 RESID 66 (K): H 7.806 7.806 7.985 -0.179 RESID 67 (K): N 119.380 119.380 118.289 1.091 RESID 67 (K): HA 4.278 4.278 4.093 0.185 RESID 67 (K): C 176.163 176.163 176.825 -0.662 RESID 67 (K): CA 55.658 55.658 58.249 -2.591 RESID 67 (K): CB 33.462 33.462 32.847 0.615 RESID 67 (K): H 8.249 8.249 8.156 0.093 RESID 68 (D): N 120.812 120.812 116.381 4.431 RESID 68 (D): HA 4.601 4.601 4.643 -0.042 RESID 68 (D): C 177.001 177.001 175.366 1.635 RESID 68 (D): CA 54.192 54.192 54.172 0.020 RESID 68 (D): CB 41.383 41.383 42.216 -0.833 RESID 68 (D): H 8.350 8.350 7.889 0.461 RESID 69 (S): N 119.061 119.061 119.887 -0.826 RESID 69 (S): HA 4.199 4.199 4.508 -0.309 RESID 69 (S): C 175.643 175.643 175.379 0.264 RESID 69 (S): CA 59.636 59.636 60.341 -0.705 RESID 69 (S): CB 63.237 63.237 63.794 -0.556 RESID 69 (S): H 8.608 8.608 8.562 0.046 RESID 70 (S): N 118.325 118.325 120.478 -2.153 RESID 70 (S): HA 4.335 4.335 4.393 -0.058 RESID 70 (S): C 175.275 175.275 176.903 -1.628 RESID 70 (S): CA 59.700 59.700 61.283 -1.583 RESID 70 (S): CB 63.243 63.243 62.802 0.441 RESID 70 (S): H 8.514 8.514 8.782 -0.268 RESID 71 (R): N 121.317 121.317 120.319 0.998 RESID 71 (R): HA 4.231 4.231 4.275 -0.044 RESID 71 (R): C 176.223 176.223 178.120 -1.897 RESID 71 (R): CA 56.368 56.368 58.020 -1.652 RESID 71 (R): CB 30.148 30.148 29.284 0.864 RESID 71 (R): H 7.965 7.965 9.123 -1.158 RESID 72 (H): N 118.894 118.894 117.643 1.251 RESID 72 (H): HA 4.663 4.663 4.509 0.154 RESID 72 (H): C 175.122 175.122 175.714 -0.592 RESID 72 (H): CA 55.935 55.935 57.912 -1.977 RESID 72 (H): CB 29.974 29.974 30.175 -0.201 RESID 72 (H): H 8.036 8.036 7.845 0.191 RESID 73 (S): N 116.302 116.302 115.230 1.072 RESID 73 (S): HA 4.313 4.313 4.413 -0.100 RESID 73 (S): C 174.559 174.559 174.183 0.376 RESID 73 (S): CA 59.297 59.297 60.049 -0.752 RESID 73 (S): CB 63.522 63.522 63.295 0.226 RESID 73 (S): H 8.029 8.029 7.880 0.149 RESID 74 (K): N 122.545 122.545 120.920 1.625 RESID 74 (K): HA 4.336 4.336 4.465 -0.129 RESID 74 (K): C 175.929 175.929 175.048 0.881 RESID 74 (K): CA 55.918 55.918 55.129 0.789 RESID 74 (K): CB 32.143 32.143 32.607 -0.464 RESID 74 (K): H 8.394 8.394 7.156 1.238 RESID 75 (L): N 123.393 123.393 122.782 0.611 RESID 75 (L): HA 4.402 4.402 4.373 0.029 RESID 75 (L): C 176.575 176.575 176.753 -0.178 RESID 75 (L): CA 54.697 54.697 54.537 0.160 RESID 75 (L): CB 43.481 43.481 42.375 1.106 RESID 75 (L): H 7.943 7.943 7.294 0.649 RESID 76 (E): N 123.357 123.357 124.010 -0.653 RESID 76 (E): HA 4.551 4.551 4.390 0.161 RESID 76 (E): C 177.445 177.445 176.618 0.827 RESID 76 (E): CA 54.962 54.962 55.678 -0.716 RESID 76 (E): CB 31.245 31.245 30.708 0.537 RESID 76 (E): H 9.136 9.136 8.260 0.876 RESID 77 (K): N 122.655 122.655 122.604 0.051 RESID 77 (K): HA 3.830 3.830 3.934 -0.104 RESID 77 (K): C 177.908 177.908 178.456 -0.548 RESID 77 (K): CA 61.105 61.105 60.248 0.857 RESID 77 (K): CB 32.423 32.423 32.149 0.274 RESID 77 (K): H 8.858 8.858 8.752 0.106 RESID 78 (A): N 118.008 118.008 118.805 -0.797 RESID 78 (A): HA 3.892 3.892 4.151 -0.259 RESID 78 (A): C 179.758 179.758 179.760 -0.002 RESID 78 (A): CA 55.456 55.456 54.860 0.596 RESID 78 (A): CB 17.839 17.839 18.014 -0.175 RESID 78 (A): H 9.131 9.131 8.395 0.736 RESID 79 (D): N 114.744 114.744 119.055 -4.311 RESID 79 (D): HA 4.346 4.346 4.567 -0.221 RESID 79 (D): C 178.104 178.104 178.463 -0.359 RESID 79 (D): CA 57.088 57.088 56.710 0.378 RESID 79 (D): CB 41.728 41.728 40.959 0.769 RESID 79 (D): H 7.052 7.052 7.707 -0.655 RESID 80 (I): N 119.398 119.398 121.155 -1.757 RESID 80 (I): HA 3.592 3.592 3.679 -0.087 RESID 80 (I): C 179.567 179.567 178.024 1.543 RESID 80 (I): CA 64.201 64.201 65.510 -1.309 RESID 80 (I): CB 37.514 37.514 38.080 -0.566 RESID 80 (I): H 7.983 7.983 8.377 -0.394 RESID 81 (L): N 120.930 120.930 119.766 1.164 RESID 81 (L): HA 3.931 3.931 3.870 0.061 RESID 81 (L): C 178.312 178.312 178.907 -0.595 RESID 81 (L): CA 58.588 58.588 58.353 0.235 RESID 81 (L): CB 41.727 41.727 41.129 0.598 RESID 81 (L): H 8.171 8.171 8.212 -0.041 RESID 82 (E): N 119.314 119.314 119.624 -0.310 RESID 82 (E): HA 3.917 3.917 3.934 -0.017 RESID 82 (E): C 180.151 180.151 178.841 1.310 RESID 82 (E): CA 59.864 59.864 59.452 0.412 RESID 82 (E): CB 29.364 29.364 29.616 -0.253 RESID 82 (E): H 7.984 7.984 7.712 0.272 RESID 83 (M): N 118.669 118.669 118.619 0.050 RESID 83 (M): HA 4.033 4.033 4.249 -0.216 RESID 83 (M): C 178.488 178.488 178.307 0.181 RESID 83 (M): CA 59.083 59.083 57.928 1.155 RESID 83 (M): CB 33.883 33.883 32.189 1.694 RESID 83 (M): H 8.639 8.639 7.920 0.719 RESID 84 (T): N 118.733 118.733 117.103 1.630 RESID 84 (T): HA 3.853 3.853 4.156 -0.303 RESID 84 (T): C 175.659 175.659 176.697 -1.038 RESID 84 (T): CA 68.029 68.029 67.655 0.374 RESID 84 (T): CB 67.595 67.595 68.647 -1.052 RESID 84 (T): H 7.946 7.946 7.754 0.192 RESID 85 (V): N 122.083 122.083 121.751 0.332 RESID 85 (V): HA 3.311 3.311 3.550 -0.239 RESID 85 (V): C 177.078 177.078 178.134 -1.056 RESID 85 (V): CA 67.381 67.381 66.650 0.731 RESID 85 (V): CB 32.168 32.168 31.409 0.759 RESID 85 (V): H 8.089 8.089 7.895 0.194 RESID 86 (K): N 117.409 117.409 119.166 -1.757 RESID 86 (K): HA 3.835 3.835 3.966 -0.131 RESID 86 (K): C 178.617 178.617 178.683 -0.066 RESID 86 (K): CA 60.014 60.014 59.727 0.287 RESID 86 (K): CB 32.336 32.336 32.053 0.283 RESID 86 (K): H 7.785 7.785 8.703 -0.918 RESID 87 (H): N 118.731 118.731 119.956 -1.225 RESID 87 (H): HA 4.513 4.513 4.328 0.185 RESID 87 (H): C 177.356 177.356 177.325 0.031 RESID 87 (H): CA 59.368 59.368 58.615 0.752 RESID 87 (H): CB 32.047 32.047 30.636 1.411 RESID 87 (H): H 8.055 8.055 7.942 0.113 RESID 88 (L): N 117.189 117.189 120.745 -3.556 RESID 88 (L): C 180.158 180.158 179.123 1.035 RESID 88 (L): CA 57.927 57.927 58.129 -0.202 RESID 88 (L): CB 41.748 41.748 41.145 0.603 RESID 88 (L): H 8.450 8.450 8.238 0.212 RESID 89 (R): N 119.542 119.542 118.665 0.877 RESID 89 (R): HA 3.901 3.901 3.986 -0.085 RESID 89 (R): C 178.875 178.875 178.778 0.097 RESID 89 (R): CA 59.667 59.667 58.997 0.670 RESID 89 (R): CB 29.542 29.542 29.579 -0.037 RESID 89 (R): H 8.616 8.616 7.976 0.640 RESID 90 (N): N 118.676 118.676 119.347 -0.671 RESID 90 (N): HA 4.478 4.478 4.480 -0.002 RESID 90 (N): C 177.824 177.824 177.544 0.280 RESID 90 (N): CA 55.393 55.393 55.952 -0.559 RESID 90 (N): CB 37.874 37.874 38.132 -0.258 RESID 90 (N): H 7.935 7.935 7.766 0.169 RESID 91 (L): N 119.885 119.885 119.996 -0.111 RESID 91 (L): HA 4.045 4.045 3.955 0.090 RESID 91 (L): C 178.707 178.707 179.159 -0.452 RESID 91 (L): CA 56.705 56.705 57.821 -1.116 RESID 91 (L): CB 41.918 41.918 41.630 0.288 RESID 91 (L): H 7.890 7.890 8.158 -0.268 RESID 92 (Q): N 118.288 118.288 118.082 0.206 RESID 92 (Q): HA 4.149 4.149 4.049 0.100 RESID 92 (Q): C 176.562 176.562 178.555 -1.993 RESID 92 (Q): CA 57.055 57.055 58.821 -1.766 RESID 92 (Q): CB 28.937 28.937 28.544 0.393 RESID 92 (Q): H 7.683 7.683 8.123 -0.440 RESID 93 (R): N 119.664 119.664 117.373 2.291 RESID 93 (R): HA 4.238 4.238 4.370 -0.132 RESID 93 (R): C 175.928 175.928 176.946 -1.018 RESID 93 (R): CA 56.467 56.467 57.122 -0.655 RESID 93 (R): CB 30.459 30.459 29.292 1.167 RESID 93 (R): H 7.786 7.786 8.095 -0.309 RESID 94 (A): N 124.562 124.562 121.449 3.113 RESID 94 (A): HA 4.308 4.308 4.347 -0.039 RESID 94 (A): C 176.753 176.753 177.269 -0.516 RESID 94 (A): CA 52.465 52.465 52.819 -0.354 RESID 94 (A): CB 19.023 19.023 19.287 -0.264 RESID 94 (A): H 8.017 8.017 7.753 0.264 N HA C CA CB H RESID 28 (P): ----- -0.184 0.057 0.175 0.430 ----- RESID 29 (K): -2.996 -0.001 -0.342 -1.152 -0.251 -0.098 RESID 30 (T): 4.348 -0.052 1.458 -1.384 1.062 -0.094 RESID 31 (A): 0.889 -0.274 1.373 0.677 -1.177 0.701 RESID 32 (S): -3.721 -0.137 0.299 1.174 -0.196 -0.184 RESID 33 (E): -5.527 -0.126 0.451 -0.014 0.615 -0.356 RESID 34 (H): -4.483 0.117 -0.707 -2.727 -0.971 -0.226 RESID 35 (R): 3.098 -0.072 0.461 -0.827 -0.338 -0.113 RESID 36 (K): 1.978 -0.125 0.048 1.314 2.042 0.311 RESID 37 (S): -3.878 0.037 0.112 -0.914 0.280 0.228 RESID 38 (S): 7.061 0.233 0.724 -1.247 1.333 0.004 RESID 39 (K): 3.049 -0.202 -0.870 2.764 -0.525 0.558 RESID 40 (P): ----- 0.105 -0.646 -1.120 -0.276 ----- RESID 41 (I): 2.942 -0.008 -0.061 -1.800 0.077 0.203 RESID 42 (M): 3.764 0.115 -0.636 -1.006 0.869 0.272 RESID 43 (E): 3.452 0.137 -0.942 -0.989 0.692 -0.449 RESID 44 (K): 0.135 0.015 -0.198 -0.319 0.080 0.458 RESID 45 (R): 2.014 0.250 -1.278 -1.453 -0.242 -0.209 RESID 46 (R): 1.548 -0.177 -0.206 0.414 0.039 -0.029 RESID 47 (R): -1.165 -0.081 -0.259 -0.853 -0.455 -0.085 RESID 48 (A): 0.162 0.176 0.579 -0.449 -0.057 -0.544 RESID 49 (R): 0.892 ----- 0.574 0.032 0.833 0.505 RESID 50 (I): 0.372 0.102 -0.464 -0.299 0.660 -0.342 RESID 51 (N): -0.334 -0.046 0.569 0.049 -0.416 -0.038 RESID 52 (E): 1.207 0.159 0.310 -0.132 -0.017 -0.250 RESID 53 (S): 0.253 ----- -0.329 1.423 ----- 0.246 RESID 54 (L): -0.103 -0.007 0.491 0.113 -0.390 0.168 RESID 55 (S): -0.521 0.053 0.867 -1.075 -0.501 -0.517 RESID 56 (Q): -1.486 -0.096 1.018 0.403 0.199 -0.180 RESID 57 (L): -2.751 -0.013 -0.867 -0.380 -0.094 0.248 RESID 58 (K): 1.767 ----- -2.196 1.327 -0.037 0.093 RESID 59 (T): -5.037 -0.205 -0.563 -0.076 0.206 -0.187 RESID 60 (L): -1.135 0.015 0.861 -0.158 1.715 -0.580 RESID 61 (I): 0.086 0.239 -1.171 -2.873 0.199 1.170 RESID 62 (L): 1.169 -0.016 0.456 0.524 -0.308 -0.348 RESID 63 (D): -2.112 0.048 2.066 0.107 -0.422 -0.421 RESID 64 (A): 3.020 -0.197 0.250 0.322 -1.608 0.308 RESID 65 (L): 1.118 0.035 0.079 -0.374 -0.688 0.191 RESID 66 (K): 2.072 0.074 0.276 -0.061 0.339 -0.179 RESID 67 (K): 1.091 0.185 -0.662 -2.591 0.615 0.093 RESID 68 (D): 4.431 -0.042 1.635 0.020 -0.833 0.461 RESID 69 (S): -0.826 -0.309 0.264 -0.705 -0.556 0.046 RESID 70 (S): -2.153 -0.058 -1.628 -1.583 0.441 -0.268 RESID 71 (R): 0.998 -0.044 -1.897 -1.652 0.864 -1.158 RESID 72 (H): 1.251 0.154 -0.592 -1.977 -0.201 0.191 RESID 73 (S): 1.072 -0.100 0.376 -0.752 0.226 0.149 RESID 74 (K): 1.625 -0.129 0.881 0.789 -0.464 1.238 RESID 75 (L): 0.611 0.029 -0.178 0.160 1.106 0.649 RESID 76 (E): -0.653 0.161 0.827 -0.716 0.537 0.876 RESID 77 (K): 0.051 -0.104 -0.548 0.857 0.274 0.106 RESID 78 (A): -0.797 -0.259 -0.002 0.596 -0.175 0.736 RESID 79 (D): -4.311 -0.221 -0.359 0.378 0.769 -0.655 RESID 80 (I): -1.757 -0.087 1.543 -1.309 -0.566 -0.394 RESID 81 (L): 1.164 0.061 -0.595 0.235 0.598 -0.041 RESID 82 (E): -0.310 -0.017 1.310 0.412 -0.253 0.272 RESID 83 (M): 0.050 -0.216 0.181 1.155 1.694 0.719 RESID 84 (T): 1.630 -0.303 -1.038 0.374 -1.052 0.192 RESID 85 (V): 0.332 -0.239 -1.056 0.731 0.759 0.194 RESID 86 (K): -1.757 -0.131 -0.066 0.287 0.283 -0.918 RESID 87 (H): -1.225 0.185 0.031 0.752 1.411 0.113 RESID 88 (L): -3.556 ----- 1.035 -0.202 0.603 0.212 RESID 89 (R): 0.877 -0.085 0.097 0.670 -0.037 0.640 RESID 90 (N): -0.671 -0.002 0.280 -0.559 -0.258 0.169 RESID 91 (L): -0.111 0.090 -0.452 -1.116 0.288 -0.268 RESID 92 (Q): 0.206 0.100 -1.993 -1.766 0.393 -0.440 RESID 93 (R): 2.291 -0.132 -1.018 -0.655 1.167 -0.309 RESID 94 (A): 3.113 -0.039 -0.516 -0.354 -0.264 0.264 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 65 Average Difference: -0.213 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.149 ppm Count: 64 Average Difference: 0.020 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 67 Average Difference: 0.037 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 68 Average Difference: 0.312 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 67 Average Difference: -0.158 +/- 0.710 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 65 Average Difference: -0.048 +/- 0.451 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.612 0.014 RESID 27 (K): CA 54.410 54.410 54.631 -0.221 RESID 27 (K): CB 32.346 32.346 32.368 -0.022 RESID 28 (P): HA 4.402 4.402 4.286 0.116 RESID 28 (P): C 176.815 176.815 177.429 -0.614 RESID 28 (P): CA 62.876 62.876 64.665 -1.790 RESID 28 (P): CB 32.162 32.162 31.970 0.192 RESID 29 (K): N 122.449 122.449 117.797 4.652 RESID 29 (K): HA 4.297 4.297 4.360 -0.063 RESID 29 (K): C 176.961 176.961 177.142 -0.181 RESID 29 (K): CA 56.463 56.463 56.443 0.021 RESID 29 (K): CB 32.816 32.816 30.835 1.981 RESID 29 (K): H 8.586 8.586 8.137 0.449 RESID 30 (T): N 115.695 115.695 115.769 -0.074 RESID 30 (T): HA 4.293 4.293 4.096 0.197 RESID 30 (T): C 174.354 174.354 174.786 -0.432 RESID 30 (T): CA 61.555 61.555 64.800 -3.245 RESID 30 (T): CB 69.949 69.949 68.890 1.059 RESID 30 (T): H 8.219 8.219 7.564 0.655 RESID 31 (A): N 125.923 125.923 125.103 0.820 RESID 31 (A): HA 4.312 4.312 4.435 -0.123 RESID 31 (A): C 178.014 178.014 177.336 0.678 RESID 31 (A): CA 52.781 52.781 51.175 1.606 RESID 31 (A): CB 19.125 19.125 18.243 0.882 RESID 31 (A): H 8.505 8.505 7.647 0.858 RESID 32 (S): N 115.249 115.249 118.761 -3.512 RESID 32 (S): HA 4.338 4.338 4.242 0.096 RESID 32 (S): C 174.783 174.783 175.388 -0.605 RESID 32 (S): CA 58.633 58.633 60.264 -1.631 RESID 32 (S): CB 63.475 63.475 63.385 0.090 RESID 32 (S): H 8.365 8.365 8.134 0.231 RESID 33 (E): N 122.748 122.748 120.102 2.646 RESID 33 (E): HA 4.205 4.205 4.095 0.110 RESID 33 (E): C 176.411 176.411 176.976 -0.565 RESID 33 (E): CA 56.678 56.678 58.087 -1.409 RESID 33 (E): CB 30.241 30.241 29.610 0.631 RESID 33 (E): H 8.390 8.390 8.411 -0.021 RESID 34 (H): N 120.453 120.453 119.460 0.993 RESID 34 (H): HA 4.605 4.605 4.667 -0.062 RESID 34 (H): C 175.167 175.167 174.575 0.592 RESID 34 (H): CA 56.035 56.035 54.641 1.394 RESID 34 (H): CB 29.938 29.938 29.262 0.676 RESID 34 (H): H 8.431 8.431 7.435 0.996 RESID 35 (R): N 122.797 122.797 124.842 -2.045 RESID 35 (R): HA 4.261 4.261 4.321 -0.060 RESID 35 (R): C 176.411 176.411 176.847 -0.436 RESID 35 (R): CA 56.306 56.306 56.174 0.132 RESID 35 (R): CB 30.587 30.587 31.219 -0.632 RESID 35 (R): H 8.419 8.419 8.437 -0.018 RESID 36 (K): N 122.974 122.974 121.923 1.051 RESID 36 (K): HA 4.288 4.288 4.531 -0.243 RESID 36 (K): C 176.738 176.738 176.529 0.209 RESID 36 (K): CA 56.514 56.514 55.918 0.596 RESID 36 (K): CB 32.857 32.857 32.551 0.306 RESID 36 (K): H 8.482 8.482 8.486 -0.004 RESID 37 (S): N 117.137 117.137 121.014 -3.877 RESID 37 (S): HA 4.469 4.469 4.580 -0.111 RESID 37 (S): C 174.495 174.495 173.967 0.528 RESID 37 (S): CA 58.115 58.115 58.261 -0.146 RESID 37 (S): CB 63.627 63.627 64.058 -0.431 RESID 37 (S): H 8.410 8.410 8.460 -0.050 RESID 38 (S): N 118.622 118.622 113.835 4.787 RESID 38 (S): HA 4.467 4.467 4.331 0.136 RESID 38 (S): C 174.332 174.332 172.934 1.398 RESID 38 (S): CA 58.187 58.187 58.782 -0.595 RESID 38 (S): CB 63.703 63.703 63.423 0.280 RESID 38 (S): H 8.456 8.456 8.248 0.208 RESID 39 (K): N 124.176 124.176 122.801 1.375 RESID 39 (K): HA 4.478 4.478 4.693 -0.215 RESID 39 (K): C 174.904 174.904 175.823 -0.919 RESID 39 (K): CA 56.707 56.707 53.898 2.809 RESID 39 (K): CB 31.595 31.595 32.474 -0.879 RESID 39 (K): H 8.489 8.489 8.261 0.228 RESID 40 (P): HA 4.401 4.401 4.242 0.159 RESID 40 (P): C 178.173 178.173 178.632 -0.459 RESID 40 (P): CA 64.315 64.315 65.614 -1.299 RESID 40 (P): CB 31.675 31.675 31.970 -0.295 RESID 41 (I): N 120.414 120.414 117.567 2.847 RESID 41 (I): HA 3.967 3.967 3.934 0.033 RESID 41 (I): C 177.393 177.393 177.521 -0.128 RESID 41 (I): CA 62.575 62.575 64.426 -1.851 RESID 41 (I): CB 37.900 37.900 37.797 0.103 RESID 41 (I): H 8.011 8.011 7.820 0.191 RESID 42 (M): N 122.411 122.411 118.292 4.119 RESID 42 (M): HA 4.330 4.330 4.211 0.119 RESID 42 (M): C 178.050 178.050 178.676 -0.626 RESID 42 (M): CA 56.959 56.959 57.916 -0.957 RESID 42 (M): CB 32.024 32.024 31.195 0.829 RESID 42 (M): H 8.335 8.335 8.000 0.335 RESID 43 (E): N 121.832 121.832 118.223 3.609 RESID 43 (E): HA 4.193 4.193 4.078 0.115 RESID 43 (E): C 177.835 177.835 178.737 -0.902 RESID 43 (E): CA 58.157 58.157 59.000 -0.843 RESID 43 (E): CB 29.543 29.543 28.859 0.684 RESID 43 (E): H 8.397 8.397 8.895 -0.498 RESID 44 (K): N 121.347 121.347 121.442 -0.095 RESID 44 (K): HA 4.083 4.083 4.045 0.038 RESID 44 (K): C 178.745 178.745 178.892 -0.147 RESID 44 (K): CA 58.846 58.846 59.372 -0.526 RESID 44 (K): CB 32.493 32.493 32.364 0.129 RESID 44 (K): H 8.124 8.124 7.732 0.392 RESID 45 (R): N 120.603 120.603 118.692 1.911 RESID 45 (R): HA 4.247 4.247 3.989 0.258 RESID 45 (R): C 178.025 178.025 178.779 -0.754 RESID 45 (R): CA 58.201 58.201 59.607 -1.406 RESID 45 (R): CB 29.888 29.888 30.096 -0.208 RESID 45 (R): H 8.219 8.219 7.981 0.238 RESID 46 (R): N 121.714 121.714 119.965 1.749 RESID 46 (R): HA 3.908 3.908 4.005 -0.097 RESID 46 (R): C 177.855 177.855 178.199 -0.344 RESID 46 (R): CA 59.726 59.726 59.507 0.219 RESID 46 (R): CB 30.215 30.215 30.154 0.061 RESID 46 (R): H 8.245 8.245 8.220 0.025 RESID 47 (R): N 118.469 118.469 119.663 -1.194 RESID 47 (R): HA 3.961 3.961 4.018 -0.057 RESID 47 (R): C 177.899 177.899 178.376 -0.477 RESID 47 (R): CA 58.541 58.541 59.249 -0.709 RESID 47 (R): CB 29.704 29.704 30.135 -0.431 RESID 47 (R): H 8.233 8.233 8.360 -0.127 RESID 48 (A): N 121.720 121.720 121.385 0.335 RESID 48 (A): HA 4.205 4.205 4.015 0.190 RESID 48 (A): C 180.284 180.284 179.292 0.992 RESID 48 (A): CA 54.815 54.815 55.345 -0.530 RESID 48 (A): CB 18.025 18.025 18.323 -0.298 RESID 48 (A): H 7.962 7.962 8.462 -0.500 RESID 49 (R): N 119.603 119.603 119.128 0.475 RESID 49 (R): C 179.589 179.589 178.806 0.783 RESID 49 (R): CA 59.291 59.291 58.625 0.666 RESID 49 (R): CB 30.993 30.993 29.640 1.353 RESID 49 (R): H 8.103 8.103 7.802 0.301 RESID 50 (I): N 121.545 121.545 120.653 0.892 RESID 50 (I): HA 3.662 3.662 3.475 0.187 RESID 50 (I): C 177.372 177.372 177.774 -0.402 RESID 50 (I): CA 65.302 65.302 65.807 -0.505 RESID 50 (I): CB 38.216 38.216 37.320 0.896 RESID 50 (I): H 8.145 8.145 8.520 -0.375 RESID 51 (N): N 117.894 117.894 118.105 -0.211 RESID 51 (N): HA 4.407 4.407 4.379 0.028 RESID 51 (N): C 178.725 178.725 178.055 0.670 RESID 51 (N): CA 56.205 56.205 56.622 -0.417 RESID 51 (N): CB 37.594 37.594 38.172 -0.577 RESID 51 (N): H 8.431 8.431 8.040 0.391 RESID 52 (E): N 121.612 121.612 120.285 1.327 RESID 52 (E): HA 4.205 4.205 4.097 0.108 RESID 52 (E): C 179.243 179.243 179.379 -0.136 RESID 52 (E): CA 59.291 59.291 59.268 0.023 RESID 52 (E): CB 29.101 29.101 29.080 0.021 RESID 52 (E): H 8.299 8.299 8.661 -0.362 RESID 53 (S): N 116.604 116.604 116.662 -0.058 RESID 53 (S): C 176.283 176.283 176.669 -0.386 RESID 53 (S): CA 63.032 63.032 62.013 1.019 RESID 53 (S): H 8.254 8.254 8.172 0.082 RESID 54 (L): N 121.925 121.925 122.741 -0.816 RESID 54 (L): HA 3.962 3.962 3.978 -0.016 RESID 54 (L): C 178.897 178.897 178.141 0.756 RESID 54 (L): CA 58.116 58.116 57.872 0.244 RESID 54 (L): CB 41.576 41.576 41.916 -0.340 RESID 54 (L): H 8.693 8.693 8.501 0.192 RESID 55 (S): N 114.515 114.515 115.051 -0.536 RESID 55 (S): HA 4.181 4.181 4.071 0.110 RESID 55 (S): C 177.381 177.381 176.289 1.092 RESID 55 (S): CA 61.568 61.568 62.445 -0.877 RESID 55 (S): CB 62.527 62.527 63.288 -0.761 RESID 55 (S): H 7.823 7.823 8.557 -0.734 RESID 56 (Q): N 120.605 120.605 120.664 -0.059 RESID 56 (Q): HA 4.087 4.087 4.151 -0.064 RESID 56 (Q): C 178.904 178.904 178.134 0.770 RESID 56 (Q): CA 58.679 58.679 58.314 0.365 RESID 56 (Q): CB 28.669 28.669 28.502 0.167 RESID 56 (Q): H 7.886 7.886 7.716 0.170 RESID 57 (L): N 120.488 120.488 122.977 -2.489 RESID 57 (L): HA 3.953 3.953 3.896 0.057 RESID 57 (L): C 177.406 177.406 178.301 -0.895 RESID 57 (L): CA 57.957 57.957 58.429 -0.472 RESID 57 (L): CB 41.486 41.486 42.057 -0.571 RESID 57 (L): H 8.845 8.845 8.457 0.388 RESID 58 (K): N 118.053 118.053 116.877 1.176 RESID 58 (K): C 176.891 176.891 178.958 -2.067 RESID 58 (K): CA 60.535 60.535 59.153 1.382 RESID 58 (K): CB 31.903 31.903 31.611 0.291 RESID 58 (K): H 8.145 8.145 8.314 -0.169 RESID 59 (T): N 112.948 112.948 117.527 -4.579 RESID 59 (T): HA 3.812 3.812 4.214 -0.402 RESID 59 (T): C 176.273 176.273 176.534 -0.261 RESID 59 (T): CA 66.367 66.367 66.532 -0.166 RESID 59 (T): CB 68.902 68.902 68.762 0.140 RESID 59 (T): H 7.393 7.393 7.634 -0.241 RESID 60 (L): N 120.435 120.435 121.659 -1.224 RESID 60 (L): HA 4.066 4.066 4.116 -0.050 RESID 60 (L): C 179.994 179.994 179.197 0.797 RESID 60 (L): CA 58.096 58.096 58.065 0.031 RESID 60 (L): CB 43.107 43.107 41.462 1.645 RESID 60 (L): H 8.005 8.005 8.508 -0.503 RESID 61 (I): N 120.041 120.041 120.276 -0.235 RESID 61 (I): HA 3.934 3.934 3.673 0.261 RESID 61 (I): C 176.957 176.957 177.858 -0.901 RESID 61 (I): CA 60.979 60.979 63.901 -2.922 RESID 61 (I): CB 37.229 37.229 36.996 0.233 RESID 61 (I): H 8.847 8.847 8.267 0.580 RESID 62 (L): N 121.236 121.236 120.637 0.599 RESID 62 (L): HA 3.909 3.909 3.841 0.068 RESID 62 (L): C 179.562 179.562 178.986 0.576 RESID 62 (L): CA 58.035 58.035 58.165 -0.130 RESID 62 (L): CB 40.219 40.219 40.711 -0.492 RESID 62 (L): H 7.944 7.944 8.235 -0.291 RESID 63 (D): N 117.983 117.983 118.736 -0.753 RESID 63 (D): HA 4.458 4.458 4.500 -0.042 RESID 63 (D): C 178.858 178.858 177.292 1.566 RESID 63 (D): CA 56.964 56.964 56.685 0.279 RESID 63 (D): CB 40.822 40.822 41.280 -0.458 RESID 63 (D): H 7.844 7.844 8.011 -0.167 RESID 64 (A): N 122.425 122.425 120.876 1.549 RESID 64 (A): HA 4.086 4.086 4.200 -0.114 RESID 64 (A): C 179.354 179.354 178.840 0.514 RESID 64 (A): CA 54.396 54.396 54.103 0.293 RESID 64 (A): CB 17.785 17.785 19.152 -1.367 RESID 64 (A): H 7.869 7.869 7.573 0.296 RESID 65 (L): N 116.489 116.489 115.600 0.889 RESID 65 (L): HA 4.222 4.222 4.216 0.006 RESID 65 (L): C 176.661 176.661 176.617 0.044 RESID 65 (L): CA 54.642 54.642 55.234 -0.592 RESID 65 (L): CB 41.957 41.957 42.576 -0.619 RESID 65 (L): H 7.669 7.669 7.469 0.200 RESID 66 (K): N 118.229 118.229 116.425 1.804 RESID 66 (K): HA 4.058 4.058 4.050 0.008 RESID 66 (K): C 176.651 176.651 176.032 0.619 RESID 66 (K): CA 57.100 57.100 57.136 -0.036 RESID 66 (K): CB 30.249 30.249 29.103 1.146 RESID 66 (K): H 7.806 7.806 7.842 -0.036 RESID 67 (K): N 119.380 119.380 118.996 0.384 RESID 67 (K): HA 4.278 4.278 4.175 0.103 RESID 67 (K): C 176.163 176.163 176.504 -0.341 RESID 67 (K): CA 55.658 55.658 57.725 -2.067 RESID 67 (K): CB 33.462 33.462 33.188 0.274 RESID 67 (K): H 8.249 8.249 7.982 0.267 RESID 68 (D): N 120.812 120.812 113.252 7.560 RESID 68 (D): HA 4.601 4.601 4.679 -0.078 RESID 68 (D): C 177.001 177.001 175.168 1.833 RESID 68 (D): CA 54.192 54.192 53.825 0.367 RESID 68 (D): CB 41.383 41.383 42.870 -1.487 RESID 68 (D): H 8.350 8.350 7.859 0.491 RESID 69 (S): N 119.061 119.061 117.088 1.973 RESID 69 (S): HA 4.199 4.199 4.454 -0.255 RESID 69 (S): C 175.643 175.643 176.127 -0.484 RESID 69 (S): CA 59.636 59.636 60.740 -1.104 RESID 69 (S): CB 63.237 63.237 63.509 -0.272 RESID 69 (S): H 8.608 8.608 8.622 -0.014 RESID 70 (S): N 118.325 118.325 116.873 1.452 RESID 70 (S): HA 4.335 4.335 4.292 0.043 RESID 70 (S): C 175.275 175.275 175.143 0.132 RESID 70 (S): CA 59.700 59.700 61.447 -1.747 RESID 70 (S): CB 63.243 63.243 63.467 -0.224 RESID 70 (S): H 8.514 8.514 9.020 -0.506 RESID 71 (R): N 121.317 121.317 116.714 4.603 RESID 71 (R): HA 4.231 4.231 4.233 -0.002 RESID 71 (R): C 176.223 176.223 177.055 -0.832 RESID 71 (R): CA 56.368 56.368 57.016 -0.647 RESID 71 (R): CB 30.148 30.148 29.290 0.858 RESID 71 (R): H 7.965 7.965 8.016 -0.051 RESID 72 (H): N 118.894 118.894 117.855 1.039 RESID 72 (H): HA 4.663 4.663 4.458 0.205 RESID 72 (H): C 175.122 175.122 176.594 -1.472 RESID 72 (H): CA 55.935 55.935 58.225 -2.290 RESID 72 (H): CB 29.974 29.974 30.369 -0.395 RESID 72 (H): H 8.036 8.036 7.650 0.386 RESID 73 (S): N 116.302 116.302 113.637 2.665 RESID 73 (S): HA 4.313 4.313 4.448 -0.135 RESID 73 (S): C 174.559 174.559 174.584 -0.025 RESID 73 (S): CA 59.297 59.297 59.973 -0.676 RESID 73 (S): CB 63.522 63.522 63.506 0.016 RESID 73 (S): H 8.029 8.029 7.732 0.297 RESID 74 (K): N 122.545 122.545 122.009 0.536 RESID 74 (K): HA 4.336 4.336 4.514 -0.178 RESID 74 (K): C 175.929 175.929 174.792 1.137 RESID 74 (K): CA 55.918 55.918 55.393 0.525 RESID 74 (K): CB 32.143 32.143 32.045 0.098 RESID 74 (K): H 8.394 8.394 7.439 0.955 RESID 75 (L): N 123.393 123.393 122.517 0.876 RESID 75 (L): HA 4.402 4.402 4.492 -0.090 RESID 75 (L): C 176.575 176.575 176.023 0.552 RESID 75 (L): CA 54.697 54.697 53.752 0.945 RESID 75 (L): CB 43.481 43.481 43.367 0.114 RESID 75 (L): H 7.943 7.943 8.040 -0.097 RESID 76 (E): N 123.357 123.357 123.435 -0.078 RESID 76 (E): HA 4.551 4.551 4.419 0.132 RESID 76 (E): C 177.445 177.445 177.026 0.419 RESID 76 (E): CA 54.962 54.962 55.482 -0.520 RESID 76 (E): CB 31.245 31.245 30.854 0.391 RESID 76 (E): H 9.136 9.136 8.550 0.586 RESID 77 (K): N 122.655 122.655 124.449 -1.794 RESID 77 (K): HA 3.830 3.830 3.874 -0.044 RESID 77 (K): C 177.908 177.908 178.211 -0.303 RESID 77 (K): CA 61.105 61.105 60.074 1.031 RESID 77 (K): CB 32.423 32.423 32.358 0.065 RESID 77 (K): H 8.858 8.858 8.926 -0.068 RESID 78 (A): N 118.008 118.008 118.559 -0.551 RESID 78 (A): HA 3.892 3.892 4.180 -0.288 RESID 78 (A): C 179.758 179.758 179.650 0.108 RESID 78 (A): CA 55.456 55.456 54.653 0.803 RESID 78 (A): CB 17.839 17.839 18.019 -0.180 RESID 78 (A): H 9.131 9.131 8.360 0.771 RESID 79 (D): N 114.744 114.744 119.120 -4.376 RESID 79 (D): HA 4.346 4.346 4.545 -0.199 RESID 79 (D): C 178.104 178.104 178.342 -0.238 RESID 79 (D): CA 57.088 57.088 56.615 0.473 RESID 79 (D): CB 41.728 41.728 41.032 0.695 RESID 79 (D): H 7.052 7.052 7.836 -0.784 RESID 80 (I): N 119.398 119.398 120.861 -1.463 RESID 80 (I): HA 3.592 3.592 3.617 -0.025 RESID 80 (I): C 179.567 179.567 177.988 1.579 RESID 80 (I): CA 64.201 64.201 65.454 -1.254 RESID 80 (I): CB 37.514 37.514 38.082 -0.568 RESID 80 (I): H 7.983 7.983 7.879 0.104 RESID 81 (L): N 120.930 120.930 120.151 0.779 RESID 81 (L): HA 3.931 3.931 3.849 0.082 RESID 81 (L): C 178.312 178.312 178.836 -0.524 RESID 81 (L): CA 58.588 58.588 58.472 0.116 RESID 81 (L): CB 41.727 41.727 41.185 0.542 RESID 81 (L): H 8.171 8.171 8.131 0.040 RESID 82 (E): N 119.314 119.314 119.266 0.048 RESID 82 (E): HA 3.917 3.917 3.935 -0.018 RESID 82 (E): C 180.151 180.151 178.828 1.323 RESID 82 (E): CA 59.864 59.864 59.361 0.503 RESID 82 (E): CB 29.364 29.364 29.563 -0.199 RESID 82 (E): H 7.984 7.984 7.727 0.257 RESID 83 (M): N 118.669 118.669 119.048 -0.379 RESID 83 (M): HA 4.033 4.033 4.224 -0.191 RESID 83 (M): C 178.488 178.488 178.274 0.214 RESID 83 (M): CA 59.083 59.083 57.931 1.152 RESID 83 (M): CB 33.883 33.883 32.237 1.646 RESID 83 (M): H 8.639 8.639 7.667 0.972 RESID 84 (T): N 118.733 118.733 117.184 1.549 RESID 84 (T): HA 3.853 3.853 4.070 -0.217 RESID 84 (T): C 175.659 175.659 176.492 -0.833 RESID 84 (T): CA 68.029 68.029 66.788 1.241 RESID 84 (T): CB 67.595 67.595 68.875 -1.280 RESID 84 (T): H 7.946 7.946 7.714 0.232 RESID 85 (V): N 122.083 122.083 121.651 0.432 RESID 85 (V): HA 3.311 3.311 3.717 -0.406 RESID 85 (V): C 177.078 177.078 177.639 -0.561 RESID 85 (V): CA 67.381 67.381 66.216 1.165 RESID 85 (V): CB 32.168 32.168 30.941 1.227 RESID 85 (V): H 8.089 8.089 7.983 0.106 RESID 86 (K): N 117.409 117.409 118.621 -1.212 RESID 86 (K): HA 3.835 3.835 4.015 -0.180 RESID 86 (K): C 178.617 178.617 178.925 -0.308 RESID 86 (K): CA 60.014 60.014 59.647 0.367 RESID 86 (K): CB 32.336 32.336 32.069 0.267 RESID 86 (K): H 7.785 7.785 8.565 -0.780 RESID 87 (H): N 118.731 118.731 119.432 -0.701 RESID 87 (H): HA 4.513 4.513 4.356 0.157 RESID 87 (H): C 177.356 177.356 177.010 0.346 RESID 87 (H): CA 59.368 59.368 58.718 0.650 RESID 87 (H): CB 32.047 32.047 30.399 1.648 RESID 87 (H): H 8.055 8.055 7.911 0.144 RESID 88 (L): N 117.189 117.189 119.450 -2.261 RESID 88 (L): C 180.158 180.158 178.694 1.464 RESID 88 (L): CA 57.927 57.927 58.008 -0.081 RESID 88 (L): CB 41.748 41.748 40.923 0.825 RESID 88 (L): H 8.450 8.450 7.753 0.697 RESID 89 (R): N 119.542 119.542 120.185 -0.643 RESID 89 (R): HA 3.901 3.901 3.901 -0.000 RESID 89 (R): C 178.875 178.875 178.782 0.093 RESID 89 (R): CA 59.667 59.667 59.309 0.358 RESID 89 (R): CB 29.542 29.542 29.291 0.251 RESID 89 (R): H 8.616 8.616 7.939 0.677 RESID 90 (N): N 118.676 118.676 118.677 -0.001 RESID 90 (N): HA 4.478 4.478 4.434 0.044 RESID 90 (N): C 177.824 177.824 177.536 0.288 RESID 90 (N): CA 55.393 55.393 55.888 -0.494 RESID 90 (N): CB 37.874 37.874 38.156 -0.282 RESID 90 (N): H 7.935 7.935 7.650 0.285 RESID 91 (L): N 119.885 119.885 118.888 0.997 RESID 91 (L): HA 4.045 4.045 4.051 -0.006 RESID 91 (L): C 178.707 178.707 179.020 -0.313 RESID 91 (L): CA 56.705 56.705 56.869 -0.164 RESID 91 (L): CB 41.918 41.918 41.556 0.362 RESID 91 (L): H 7.890 7.890 8.091 -0.201 RESID 92 (Q): N 118.288 118.288 118.227 0.061 RESID 92 (Q): HA 4.149 4.149 4.093 0.056 RESID 92 (Q): C 176.562 176.562 178.271 -1.709 RESID 92 (Q): CA 57.055 57.055 58.475 -1.420 RESID 92 (Q): CB 28.937 28.937 29.041 -0.104 RESID 92 (Q): H 7.683 7.683 8.221 -0.538 RESID 93 (R): N 119.664 119.664 117.493 2.171 RESID 93 (R): HA 4.238 4.238 4.411 -0.173 RESID 93 (R): C 175.928 175.928 177.184 -1.256 RESID 93 (R): CA 56.467 56.467 56.757 -0.290 RESID 93 (R): CB 30.459 30.459 29.172 1.287 RESID 93 (R): H 7.786 7.786 8.278 -0.492 RESID 94 (A): N 124.562 124.562 121.780 2.782 RESID 94 (A): HA 4.308 4.308 4.283 0.025 RESID 94 (A): C 176.753 176.753 176.489 0.264 RESID 94 (A): CA 52.465 52.465 52.941 -0.476 RESID 94 (A): CB 19.023 19.023 18.887 0.136 RESID 94 (A): H 8.017 8.017 8.250 -0.233 N HA C CA CB H RESID 28 (P): ----- 0.116 -0.614 -1.790 0.192 ----- RESID 29 (K): 4.652 -0.063 -0.181 0.021 1.981 0.449 RESID 30 (T): -0.074 0.197 -0.432 -3.245 1.059 0.655 RESID 31 (A): 0.820 -0.123 0.678 1.606 0.882 0.858 RESID 32 (S): -3.512 0.096 -0.605 -1.631 0.090 0.231 RESID 33 (E): 2.646 0.110 -0.565 -1.409 0.631 -0.021 RESID 34 (H): 0.993 -0.062 0.592 1.394 0.676 0.996 RESID 35 (R): -2.045 -0.060 -0.436 0.132 -0.632 -0.018 RESID 36 (K): 1.051 -0.243 0.209 0.596 0.306 -0.004 RESID 37 (S): -3.877 -0.111 0.528 -0.146 -0.431 -0.050 RESID 38 (S): 4.787 0.136 1.398 -0.595 0.280 0.208 RESID 39 (K): 1.375 -0.215 -0.919 2.809 -0.879 0.228 RESID 40 (P): ----- 0.159 -0.459 -1.299 -0.295 ----- RESID 41 (I): 2.847 0.033 -0.128 -1.851 0.103 0.191 RESID 42 (M): 4.119 0.119 -0.626 -0.957 0.829 0.335 RESID 43 (E): 3.609 0.115 -0.902 -0.843 0.684 -0.498 RESID 44 (K): -0.095 0.038 -0.147 -0.526 0.129 0.392 RESID 45 (R): 1.911 0.258 -0.754 -1.406 -0.208 0.238 RESID 46 (R): 1.749 -0.097 -0.344 0.219 0.061 0.025 RESID 47 (R): -1.194 -0.057 -0.477 -0.709 -0.431 -0.127 RESID 48 (A): 0.335 0.190 0.992 -0.530 -0.298 -0.500 RESID 49 (R): 0.475 ----- 0.783 0.666 1.353 0.301 RESID 50 (I): 0.892 0.187 -0.402 -0.505 0.896 -0.375 RESID 51 (N): -0.211 0.028 0.670 -0.417 -0.577 0.391 RESID 52 (E): 1.327 0.108 -0.136 0.023 0.021 -0.362 RESID 53 (S): -0.058 ----- -0.386 1.019 ----- 0.082 RESID 54 (L): -0.816 -0.016 0.756 0.244 -0.340 0.192 RESID 55 (S): -0.536 0.110 1.092 -0.877 -0.761 -0.734 RESID 56 (Q): -0.059 -0.064 0.770 0.365 0.167 0.170 RESID 57 (L): -2.489 0.057 -0.895 -0.472 -0.571 0.388 RESID 58 (K): 1.176 ----- -2.067 1.382 0.291 -0.169 RESID 59 (T): -4.579 -0.402 -0.261 -0.166 0.140 -0.241 RESID 60 (L): -1.224 -0.050 0.797 0.031 1.645 -0.503 RESID 61 (I): -0.235 0.261 -0.901 -2.922 0.233 0.580 RESID 62 (L): 0.599 0.068 0.576 -0.130 -0.492 -0.291 RESID 63 (D): -0.753 -0.042 1.566 0.279 -0.458 -0.167 RESID 64 (A): 1.549 -0.114 0.514 0.293 -1.367 0.296 RESID 65 (L): 0.889 0.006 0.044 -0.592 -0.619 0.200 RESID 66 (K): 1.804 0.008 0.619 -0.036 1.146 -0.036 RESID 67 (K): 0.384 0.103 -0.341 -2.067 0.274 0.267 RESID 68 (D): 7.560 -0.078 1.833 0.367 -1.487 0.491 RESID 69 (S): 1.973 -0.255 -0.484 -1.104 -0.272 -0.014 RESID 70 (S): 1.452 0.043 0.132 -1.747 -0.224 -0.506 RESID 71 (R): 4.603 -0.002 -0.832 -0.647 0.858 -0.051 RESID 72 (H): 1.039 0.205 -1.472 -2.290 -0.395 0.386 RESID 73 (S): 2.665 -0.135 -0.025 -0.676 0.016 0.297 RESID 74 (K): 0.536 -0.178 1.137 0.525 0.098 0.955 RESID 75 (L): 0.876 -0.090 0.552 0.945 0.114 -0.097 RESID 76 (E): -0.078 0.132 0.419 -0.520 0.391 0.586 RESID 77 (K): -1.794 -0.044 -0.303 1.031 0.065 -0.068 RESID 78 (A): -0.551 -0.288 0.108 0.803 -0.180 0.771 RESID 79 (D): -4.376 -0.199 -0.238 0.473 0.695 -0.784 RESID 80 (I): -1.463 -0.025 1.579 -1.254 -0.568 0.104 RESID 81 (L): 0.779 0.082 -0.524 0.116 0.542 0.040 RESID 82 (E): 0.048 -0.018 1.323 0.503 -0.199 0.257 RESID 83 (M): -0.379 -0.191 0.214 1.152 1.646 0.972 RESID 84 (T): 1.549 -0.217 -0.833 1.241 -1.280 0.232 RESID 85 (V): 0.432 -0.406 -0.561 1.165 1.227 0.106 RESID 86 (K): -1.212 -0.180 -0.308 0.367 0.267 -0.780 RESID 87 (H): -0.701 0.157 0.346 0.650 1.648 0.144 RESID 88 (L): -2.261 ----- 1.464 -0.081 0.825 0.697 RESID 89 (R): -0.643 -0.000 0.093 0.358 0.251 0.677 RESID 90 (N): -0.001 0.044 0.288 -0.494 -0.282 0.285 RESID 91 (L): 0.997 -0.006 -0.313 -0.164 0.362 -0.201 RESID 92 (Q): 0.061 0.056 -1.709 -1.420 -0.104 -0.538 RESID 93 (R): 2.171 -0.173 -1.256 -0.290 1.287 -0.492 RESID 94 (A): 2.782 0.025 0.264 -0.476 0.136 -0.233 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 65 Average Difference: -0.528 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 64 Average Difference: 0.015 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 67 Average Difference: -0.007 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 68 Average Difference: 0.231 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 67 Average Difference: -0.166 +/- 0.726 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 65 Average Difference: -0.105 +/- 0.424 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.761 -0.135 RESID 27 (K): CA 54.410 54.410 55.000 -0.590 RESID 27 (K): CB 32.346 32.346 32.719 -0.373 RESID 28 (P): HA 4.402 4.402 4.593 -0.191 RESID 28 (P): C 176.815 176.815 176.628 0.187 RESID 28 (P): CA 62.876 62.876 62.528 0.348 RESID 28 (P): CB 32.162 32.162 32.739 -0.577 RESID 29 (K): N 122.449 122.449 119.658 2.791 RESID 29 (K): HA 4.297 4.297 4.417 -0.120 RESID 29 (K): C 176.961 176.961 176.676 0.285 RESID 29 (K): CA 56.463 56.463 56.411 0.052 RESID 29 (K): CB 32.816 32.816 32.586 0.230 RESID 29 (K): H 8.586 8.586 8.491 0.095 RESID 30 (T): N 115.695 115.695 118.062 -2.367 RESID 30 (T): HA 4.293 4.293 4.320 -0.027 RESID 30 (T): C 174.354 174.354 173.707 0.647 RESID 30 (T): CA 61.555 61.555 62.200 -0.645 RESID 30 (T): CB 69.949 69.949 68.314 1.635 RESID 30 (T): H 8.219 8.219 7.720 0.499 RESID 31 (A): N 125.923 125.923 131.534 -5.611 RESID 31 (A): HA 4.312 4.312 4.273 0.039 RESID 31 (A): C 178.014 178.014 176.368 1.646 RESID 31 (A): CA 52.781 52.781 51.892 0.889 RESID 31 (A): CB 19.125 19.125 18.805 0.320 RESID 31 (A): H 8.505 8.505 8.381 0.124 RESID 32 (S): N 115.249 115.249 118.797 -3.548 RESID 32 (S): HA 4.338 4.338 4.535 -0.197 RESID 32 (S): C 174.783 174.783 173.581 1.202 RESID 32 (S): CA 58.633 58.633 57.003 1.630 RESID 32 (S): CB 63.475 63.475 64.885 -1.410 RESID 32 (S): H 8.365 8.365 7.954 0.411 RESID 33 (E): N 122.748 122.748 121.514 1.234 RESID 33 (E): HA 4.205 4.205 3.913 0.292 RESID 33 (E): C 176.411 176.411 174.539 1.872 RESID 33 (E): CA 56.678 56.678 57.335 -0.657 RESID 33 (E): CB 30.241 30.241 28.393 1.848 RESID 33 (E): H 8.390 8.390 8.836 -0.446 RESID 34 (H): N 120.453 120.453 120.831 -0.378 RESID 34 (H): HA 4.605 4.605 4.573 0.032 RESID 34 (H): C 175.167 175.167 175.136 0.031 RESID 34 (H): CA 56.035 56.035 56.178 -0.143 RESID 34 (H): CB 29.938 29.938 29.073 0.865 RESID 34 (H): H 8.431 8.431 8.404 0.027 RESID 35 (R): N 122.797 122.797 125.678 -2.881 RESID 35 (R): HA 4.261 4.261 4.592 -0.331 RESID 35 (R): C 176.411 176.411 175.261 1.150 RESID 35 (R): CA 56.306 56.306 54.254 2.052 RESID 35 (R): CB 30.587 30.587 31.221 -0.634 RESID 35 (R): H 8.419 8.419 7.997 0.422 RESID 36 (K): N 122.974 122.974 124.276 -1.302 RESID 36 (K): HA 4.288 4.288 4.886 -0.598 RESID 36 (K): C 176.738 176.738 175.212 1.526 RESID 36 (K): CA 56.514 56.514 55.322 1.192 RESID 36 (K): CB 32.857 32.857 34.233 -1.376 RESID 36 (K): H 8.482 8.482 8.493 -0.011 RESID 37 (S): N 117.137 117.137 117.506 -0.369 RESID 37 (S): HA 4.469 4.469 4.873 -0.404 RESID 37 (S): C 174.495 174.495 174.619 -0.124 RESID 37 (S): CA 58.115 58.115 57.107 1.008 RESID 37 (S): CB 63.627 63.627 64.762 -1.135 RESID 37 (S): H 8.410 8.410 8.864 -0.454 RESID 38 (S): N 118.622 118.622 114.942 3.680 RESID 38 (S): HA 4.467 4.467 4.468 -0.001 RESID 38 (S): C 174.332 174.332 173.543 0.789 RESID 38 (S): CA 58.187 58.187 59.502 -1.315 RESID 38 (S): CB 63.703 63.703 63.486 0.217 RESID 38 (S): H 8.456 8.456 8.514 -0.058 RESID 39 (K): N 124.176 124.176 122.408 1.768 RESID 39 (K): HA 4.478 4.478 4.800 -0.322 RESID 39 (K): C 174.904 174.904 175.054 -0.150 RESID 39 (K): CA 56.707 56.707 52.944 3.763 RESID 39 (K): CB 31.595 31.595 32.746 -1.151 RESID 39 (K): H 8.489 8.489 7.450 1.039 RESID 40 (P): HA 4.401 4.401 4.295 0.106 RESID 40 (P): C 178.173 178.173 178.638 -0.465 RESID 40 (P): CA 64.315 64.315 65.494 -1.179 RESID 40 (P): CB 31.675 31.675 31.955 -0.280 RESID 41 (I): N 120.414 120.414 117.889 2.525 RESID 41 (I): HA 3.967 3.967 3.869 0.098 RESID 41 (I): C 177.393 177.393 177.514 -0.121 RESID 41 (I): CA 62.575 62.575 64.625 -2.050 RESID 41 (I): CB 37.900 37.900 37.792 0.108 RESID 41 (I): H 8.011 8.011 7.852 0.159 RESID 42 (M): N 122.411 122.411 117.970 4.441 RESID 42 (M): HA 4.330 4.330 4.177 0.153 RESID 42 (M): C 178.050 178.050 178.649 -0.599 RESID 42 (M): CA 56.959 56.959 58.127 -1.169 RESID 42 (M): CB 32.024 32.024 31.142 0.881 RESID 42 (M): H 8.335 8.335 8.007 0.328 RESID 43 (E): N 121.832 121.832 118.139 3.693 RESID 43 (E): HA 4.193 4.193 4.046 0.147 RESID 43 (E): C 177.835 177.835 178.832 -0.997 RESID 43 (E): CA 58.157 58.157 59.100 -0.943 RESID 43 (E): CB 29.543 29.543 28.835 0.708 RESID 43 (E): H 8.397 8.397 8.307 0.090 RESID 44 (K): N 121.347 121.347 121.365 -0.018 RESID 44 (K): HA 4.083 4.083 4.026 0.057 RESID 44 (K): C 178.745 178.745 178.813 -0.068 RESID 44 (K): CA 58.846 58.846 59.748 -0.902 RESID 44 (K): CB 32.493 32.493 32.443 0.050 RESID 44 (K): H 8.124 8.124 7.659 0.465 RESID 45 (R): N 120.603 120.603 118.556 2.047 RESID 45 (R): HA 4.247 4.247 3.976 0.271 RESID 45 (R): C 178.025 178.025 178.572 -0.547 RESID 45 (R): CA 58.201 58.201 59.895 -1.694 RESID 45 (R): CB 29.888 29.888 30.156 -0.268 RESID 45 (R): H 8.219 8.219 8.460 -0.241 RESID 46 (R): N 121.714 121.714 120.060 1.654 RESID 46 (R): HA 3.908 3.908 3.990 -0.082 RESID 46 (R): C 177.855 177.855 178.205 -0.350 RESID 46 (R): CA 59.726 59.726 59.578 0.148 RESID 46 (R): CB 30.215 30.215 30.144 0.071 RESID 46 (R): H 8.245 8.245 8.350 -0.105 RESID 47 (R): N 118.469 118.469 119.050 -0.581 RESID 47 (R): HA 3.961 3.961 4.018 -0.057 RESID 47 (R): C 177.899 177.899 178.315 -0.416 RESID 47 (R): CA 58.541 58.541 59.351 -0.810 RESID 47 (R): CB 29.704 29.704 30.188 -0.484 RESID 47 (R): H 8.233 8.233 8.212 0.021 RESID 48 (A): N 121.720 121.720 121.648 0.072 RESID 48 (A): HA 4.205 4.205 4.026 0.179 RESID 48 (A): C 180.284 180.284 179.780 0.504 RESID 48 (A): CA 54.815 54.815 55.241 -0.426 RESID 48 (A): CB 18.025 18.025 18.137 -0.112 RESID 48 (A): H 7.962 7.962 8.501 -0.539 RESID 49 (R): N 119.603 119.603 118.141 1.462 RESID 49 (R): C 179.589 179.589 179.051 0.538 RESID 49 (R): CA 59.291 59.291 59.302 -0.011 RESID 49 (R): CB 30.993 30.993 30.188 0.805 RESID 49 (R): H 8.103 8.103 7.919 0.184 RESID 50 (I): N 121.545 121.545 121.789 -0.244 RESID 50 (I): HA 3.662 3.662 3.543 0.119 RESID 50 (I): C 177.372 177.372 177.742 -0.370 RESID 50 (I): CA 65.302 65.302 65.690 -0.388 RESID 50 (I): CB 38.216 38.216 37.549 0.667 RESID 50 (I): H 8.145 8.145 8.637 -0.492 RESID 51 (N): N 117.894 117.894 117.980 -0.086 RESID 51 (N): HA 4.407 4.407 4.457 -0.050 RESID 51 (N): C 178.725 178.725 178.450 0.275 RESID 51 (N): CA 56.205 56.205 56.182 0.023 RESID 51 (N): CB 37.594 37.594 37.820 -0.226 RESID 51 (N): H 8.431 8.431 8.170 0.261 RESID 52 (E): N 121.612 121.612 121.243 0.369 RESID 52 (E): HA 4.205 4.205 4.147 0.058 RESID 52 (E): C 179.243 179.243 179.330 -0.087 RESID 52 (E): CA 59.291 59.291 59.421 -0.130 RESID 52 (E): CB 29.101 29.101 29.616 -0.515 RESID 52 (E): H 8.299 8.299 8.673 -0.374 RESID 53 (S): N 116.604 116.604 116.380 0.224 RESID 53 (S): C 176.283 176.283 176.430 -0.147 RESID 53 (S): CA 63.032 63.032 62.106 0.926 RESID 53 (S): H 8.254 8.254 8.350 -0.096 RESID 54 (L): N 121.925 121.925 122.232 -0.307 RESID 54 (L): HA 3.962 3.962 4.120 -0.158 RESID 54 (L): C 178.897 178.897 177.962 0.935 RESID 54 (L): CA 58.116 58.116 57.640 0.476 RESID 54 (L): CB 41.576 41.576 41.961 -0.385 RESID 54 (L): H 8.693 8.693 8.265 0.428 RESID 55 (S): N 114.515 114.515 116.135 -1.620 RESID 55 (S): HA 4.181 4.181 4.187 -0.006 RESID 55 (S): C 177.381 177.381 176.731 0.650 RESID 55 (S): CA 61.568 61.568 61.981 -0.413 RESID 55 (S): CB 62.527 62.527 62.936 -0.409 RESID 55 (S): H 7.823 7.823 8.292 -0.469 RESID 56 (Q): N 120.605 120.605 121.861 -1.256 RESID 56 (Q): HA 4.087 4.087 4.179 -0.092 RESID 56 (Q): C 178.904 178.904 178.143 0.761 RESID 56 (Q): CA 58.679 58.679 58.195 0.484 RESID 56 (Q): CB 28.669 28.669 28.062 0.607 RESID 56 (Q): H 7.886 7.886 7.771 0.115 RESID 57 (L): N 120.488 120.488 122.677 -2.189 RESID 57 (L): HA 3.953 3.953 3.904 0.049 RESID 57 (L): C 177.406 177.406 178.236 -0.830 RESID 57 (L): CA 57.957 57.957 58.349 -0.392 RESID 57 (L): CB 41.486 41.486 42.048 -0.562 RESID 57 (L): H 8.845 8.845 8.239 0.606 RESID 58 (K): N 118.053 118.053 116.272 1.781 RESID 58 (K): C 176.891 176.891 178.965 -2.074 RESID 58 (K): CA 60.535 60.535 59.315 1.220 RESID 58 (K): CB 31.903 31.903 31.809 0.094 RESID 58 (K): H 8.145 8.145 8.194 -0.049 RESID 59 (T): N 112.948 112.948 117.738 -4.790 RESID 59 (T): HA 3.812 3.812 4.028 -0.216 RESID 59 (T): C 176.273 176.273 176.446 -0.173 RESID 59 (T): CA 66.367 66.367 67.421 -1.054 RESID 59 (T): CB 68.902 68.902 68.664 0.238 RESID 59 (T): H 7.393 7.393 7.531 -0.138 RESID 60 (L): N 120.435 120.435 121.422 -0.987 RESID 60 (L): HA 4.066 4.066 3.946 0.120 RESID 60 (L): C 179.994 179.994 178.897 1.097 RESID 60 (L): CA 58.096 58.096 57.884 0.212 RESID 60 (L): CB 43.107 43.107 41.488 1.619 RESID 60 (L): H 8.005 8.005 8.347 -0.342 RESID 61 (I): N 120.041 120.041 119.480 0.561 RESID 61 (I): HA 3.934 3.934 3.575 0.359 RESID 61 (I): C 176.957 176.957 178.448 -1.491 RESID 61 (I): CA 60.979 60.979 63.470 -2.491 RESID 61 (I): CB 37.229 37.229 36.777 0.452 RESID 61 (I): H 8.847 8.847 8.172 0.675 RESID 62 (L): N 121.236 121.236 120.072 1.164 RESID 62 (L): HA 3.909 3.909 3.988 -0.079 RESID 62 (L): C 179.562 179.562 178.456 1.106 RESID 62 (L): CA 58.035 58.035 57.571 0.464 RESID 62 (L): CB 40.219 40.219 41.588 -1.369 RESID 62 (L): H 7.944 7.944 8.070 -0.126 RESID 63 (D): N 117.983 117.983 118.615 -0.632 RESID 63 (D): HA 4.458 4.458 4.309 0.149 RESID 63 (D): C 178.858 178.858 177.075 1.783 RESID 63 (D): CA 56.964 56.964 56.749 0.215 RESID 63 (D): CB 40.822 40.822 41.260 -0.438 RESID 63 (D): H 7.844 7.844 8.021 -0.177 RESID 64 (A): N 122.425 122.425 119.770 2.655 RESID 64 (A): HA 4.086 4.086 4.268 -0.182 RESID 64 (A): C 179.354 179.354 179.206 0.148 RESID 64 (A): CA 54.396 54.396 54.154 0.242 RESID 64 (A): CB 17.785 17.785 19.288 -1.503 RESID 64 (A): H 7.869 7.869 7.441 0.428 RESID 65 (L): N 116.489 116.489 116.050 0.439 RESID 65 (L): HA 4.222 4.222 4.198 0.024 RESID 65 (L): C 176.661 176.661 176.946 -0.285 RESID 65 (L): CA 54.642 54.642 55.127 -0.485 RESID 65 (L): CB 41.957 41.957 42.572 -0.615 RESID 65 (L): H 7.669 7.669 7.571 0.098 RESID 66 (K): N 118.229 118.229 116.871 1.358 RESID 66 (K): HA 4.058 4.058 3.999 0.059 RESID 66 (K): C 176.651 176.651 175.908 0.743 RESID 66 (K): CA 57.100 57.100 57.065 0.035 RESID 66 (K): CB 30.249 30.249 29.577 0.672 RESID 66 (K): H 7.806 7.806 8.096 -0.290 RESID 67 (K): N 119.380 119.380 118.581 0.799 RESID 67 (K): HA 4.278 4.278 4.212 0.066 RESID 67 (K): C 176.163 176.163 175.917 0.246 RESID 67 (K): CA 55.658 55.658 57.695 -2.037 RESID 67 (K): CB 33.462 33.462 33.347 0.115 RESID 67 (K): H 8.249 8.249 8.216 0.033 RESID 68 (D): N 120.812 120.812 117.276 3.536 RESID 68 (D): HA 4.601 4.601 4.839 -0.238 RESID 68 (D): C 177.001 177.001 175.769 1.232 RESID 68 (D): CA 54.192 54.192 53.624 0.568 RESID 68 (D): CB 41.383 41.383 44.354 -2.971 RESID 68 (D): H 8.350 8.350 8.195 0.155 RESID 69 (S): N 119.061 119.061 117.724 1.337 RESID 69 (S): HA 4.199 4.199 4.432 -0.233 RESID 69 (S): C 175.643 175.643 175.415 0.228 RESID 69 (S): CA 59.636 59.636 59.700 -0.064 RESID 69 (S): CB 63.237 63.237 63.758 -0.521 RESID 69 (S): H 8.608 8.608 8.704 -0.096 RESID 70 (S): N 118.325 118.325 115.714 2.611 RESID 70 (S): HA 4.335 4.335 4.348 -0.013 RESID 70 (S): C 175.275 175.275 175.761 -0.486 RESID 70 (S): CA 59.700 59.700 60.717 -1.017 RESID 70 (S): CB 63.243 63.243 63.512 -0.269 RESID 70 (S): H 8.514 8.514 8.569 -0.055 RESID 71 (R): N 121.317 121.317 119.070 2.247 RESID 71 (R): HA 4.231 4.231 4.368 -0.137 RESID 71 (R): C 176.223 176.223 176.316 -0.093 RESID 71 (R): CA 56.368 56.368 56.167 0.201 RESID 71 (R): CB 30.148 30.148 29.978 0.170 RESID 71 (R): H 7.965 7.965 7.529 0.436 RESID 72 (H): N 118.894 118.894 122.451 -3.557 RESID 72 (H): HA 4.663 4.663 4.441 0.222 RESID 72 (H): C 175.122 175.122 174.478 0.644 RESID 72 (H): CA 55.935 55.935 58.153 -2.218 RESID 72 (H): CB 29.974 29.974 30.932 -0.958 RESID 72 (H): H 8.036 8.036 7.599 0.437 RESID 73 (S): N 116.302 116.302 115.055 1.247 RESID 73 (S): HA 4.313 4.313 3.992 0.321 RESID 73 (S): C 174.559 174.559 173.499 1.060 RESID 73 (S): CA 59.297 59.297 59.834 -0.537 RESID 73 (S): CB 63.522 63.522 62.633 0.889 RESID 73 (S): H 8.029 8.029 8.144 -0.115 RESID 74 (K): N 122.545 122.545 120.415 2.130 RESID 74 (K): HA 4.336 4.336 4.441 -0.105 RESID 74 (K): C 175.929 175.929 175.072 0.857 RESID 74 (K): CA 55.918 55.918 55.570 0.348 RESID 74 (K): CB 32.143 32.143 33.423 -1.280 RESID 74 (K): H 8.394 8.394 7.403 0.991 RESID 75 (L): N 123.393 123.393 122.066 1.327 RESID 75 (L): HA 4.402 4.402 4.405 -0.003 RESID 75 (L): C 176.575 176.575 176.401 0.174 RESID 75 (L): CA 54.697 54.697 54.225 0.472 RESID 75 (L): CB 43.481 43.481 42.415 1.066 RESID 75 (L): H 7.943 7.943 7.692 0.251 RESID 76 (E): N 123.357 123.357 123.544 -0.187 RESID 76 (E): HA 4.551 4.551 4.423 0.128 RESID 76 (E): C 177.445 177.445 177.066 0.379 RESID 76 (E): CA 54.962 54.962 55.626 -0.664 RESID 76 (E): CB 31.245 31.245 30.715 0.530 RESID 76 (E): H 9.136 9.136 8.527 0.609 RESID 77 (K): N 122.655 122.655 124.141 -1.486 RESID 77 (K): HA 3.830 3.830 3.876 -0.046 RESID 77 (K): C 177.908 177.908 178.329 -0.421 RESID 77 (K): CA 61.105 61.105 60.233 0.872 RESID 77 (K): CB 32.423 32.423 32.258 0.165 RESID 77 (K): H 8.858 8.858 8.876 -0.018 RESID 78 (A): N 118.008 118.008 118.498 -0.490 RESID 78 (A): HA 3.892 3.892 4.170 -0.278 RESID 78 (A): C 179.758 179.758 179.737 0.021 RESID 78 (A): CA 55.456 55.456 54.689 0.767 RESID 78 (A): CB 17.839 17.839 18.035 -0.196 RESID 78 (A): H 9.131 9.131 8.396 0.735 RESID 79 (D): N 114.744 114.744 119.236 -4.492 RESID 79 (D): HA 4.346 4.346 4.528 -0.182 RESID 79 (D): C 178.104 178.104 178.465 -0.361 RESID 79 (D): CA 57.088 57.088 57.453 -0.365 RESID 79 (D): CB 41.728 41.728 41.225 0.503 RESID 79 (D): H 7.052 7.052 7.762 -0.710 RESID 80 (I): N 119.398 119.398 120.574 -1.176 RESID 80 (I): HA 3.592 3.592 3.665 -0.073 RESID 80 (I): C 179.567 179.567 178.079 1.488 RESID 80 (I): CA 64.201 64.201 65.644 -1.443 RESID 80 (I): CB 37.514 37.514 38.074 -0.560 RESID 80 (I): H 7.983 7.983 8.123 -0.140 RESID 81 (L): N 120.930 120.930 120.127 0.803 RESID 81 (L): HA 3.931 3.931 3.840 0.091 RESID 81 (L): C 178.312 178.312 178.802 -0.490 RESID 81 (L): CA 58.588 58.588 58.532 0.056 RESID 81 (L): CB 41.727 41.727 41.151 0.576 RESID 81 (L): H 8.171 8.171 8.338 -0.167 RESID 82 (E): N 119.314 119.314 118.925 0.389 RESID 82 (E): HA 3.917 3.917 3.968 -0.051 RESID 82 (E): C 180.151 180.151 178.899 1.252 RESID 82 (E): CA 59.864 59.864 59.249 0.615 RESID 82 (E): CB 29.364 29.364 29.521 -0.157 RESID 82 (E): H 7.984 7.984 7.743 0.241 RESID 83 (M): N 118.669 118.669 118.759 -0.090 RESID 83 (M): HA 4.033 4.033 4.229 -0.196 RESID 83 (M): C 178.488 178.488 178.559 -0.071 RESID 83 (M): CA 59.083 59.083 58.933 0.150 RESID 83 (M): CB 33.883 33.883 32.639 1.244 RESID 83 (M): H 8.639 8.639 7.682 0.957 RESID 84 (T): N 118.733 118.733 116.974 1.759 RESID 84 (T): HA 3.853 3.853 4.139 -0.286 RESID 84 (T): C 175.659 175.659 176.600 -0.941 RESID 84 (T): CA 68.029 68.029 67.489 0.540 RESID 84 (T): CB 67.595 67.595 68.668 -1.073 RESID 84 (T): H 7.946 7.946 7.779 0.167 RESID 85 (V): N 122.083 122.083 121.861 0.222 RESID 85 (V): HA 3.311 3.311 3.541 -0.230 RESID 85 (V): C 177.078 177.078 177.619 -0.541 RESID 85 (V): CA 67.381 67.381 66.813 0.568 RESID 85 (V): CB 32.168 32.168 31.431 0.737 RESID 85 (V): H 8.089 8.089 8.091 -0.002 RESID 86 (K): N 117.409 117.409 118.518 -1.109 RESID 86 (K): HA 3.835 3.835 3.967 -0.132 RESID 86 (K): C 178.617 178.617 178.906 -0.289 RESID 86 (K): CA 60.014 60.014 59.637 0.377 RESID 86 (K): CB 32.336 32.336 32.115 0.221 RESID 86 (K): H 7.785 7.785 8.565 -0.780 RESID 87 (H): N 118.731 118.731 119.074 -0.343 RESID 87 (H): HA 4.513 4.513 4.365 0.148 RESID 87 (H): C 177.356 177.356 176.968 0.388 RESID 87 (H): CA 59.368 59.368 59.478 -0.110 RESID 87 (H): CB 32.047 32.047 29.770 2.276 RESID 87 (H): H 8.055 8.055 7.814 0.241 RESID 88 (L): N 117.189 117.189 117.687 -0.498 RESID 88 (L): C 180.158 180.158 178.666 1.492 RESID 88 (L): CA 57.927 57.927 57.614 0.313 RESID 88 (L): CB 41.748 41.748 41.171 0.577 RESID 88 (L): H 8.450 8.450 7.414 1.036 RESID 89 (R): N 119.542 119.542 120.360 -0.818 RESID 89 (R): HA 3.901 3.901 3.992 -0.091 RESID 89 (R): C 178.875 178.875 178.821 0.054 RESID 89 (R): CA 59.667 59.667 58.098 1.569 RESID 89 (R): CB 29.542 29.542 28.747 0.794 RESID 89 (R): H 8.616 8.616 7.882 0.734 RESID 90 (N): N 118.676 118.676 118.952 -0.276 RESID 90 (N): HA 4.478 4.478 4.482 -0.004 RESID 90 (N): C 177.824 177.824 177.878 -0.054 RESID 90 (N): CA 55.393 55.393 55.813 -0.420 RESID 90 (N): CB 37.874 37.874 38.060 -0.186 RESID 90 (N): H 7.935 7.935 7.923 0.012 RESID 91 (L): N 119.885 119.885 120.420 -0.535 RESID 91 (L): HA 4.045 4.045 3.952 0.093 RESID 91 (L): C 178.707 178.707 179.448 -0.741 RESID 91 (L): CA 56.705 56.705 57.801 -1.096 RESID 91 (L): CB 41.918 41.918 41.636 0.282 RESID 91 (L): H 7.890 7.890 8.258 -0.368 RESID 92 (Q): N 118.288 118.288 118.124 0.164 RESID 92 (Q): HA 4.149 4.149 4.071 0.078 RESID 92 (Q): C 176.562 176.562 178.337 -1.775 RESID 92 (Q): CA 57.055 57.055 58.436 -1.381 RESID 92 (Q): CB 28.937 28.937 28.282 0.655 RESID 92 (Q): H 7.683 7.683 8.281 -0.598 RESID 93 (R): N 119.664 119.664 117.044 2.620 RESID 93 (R): HA 4.238 4.238 4.331 -0.093 RESID 93 (R): C 175.928 175.928 177.075 -1.147 RESID 93 (R): CA 56.467 56.467 57.075 -0.608 RESID 93 (R): CB 30.459 30.459 29.276 1.183 RESID 93 (R): H 7.786 7.786 8.117 -0.331 RESID 94 (A): N 124.562 124.562 122.133 2.429 RESID 94 (A): HA 4.308 4.308 4.231 0.077 RESID 94 (A): C 176.753 176.753 176.741 0.012 RESID 94 (A): CA 52.465 52.465 53.505 -1.040 RESID 94 (A): CB 19.023 19.023 19.357 -0.334 RESID 94 (A): H 8.017 8.017 7.936 0.081 N HA C CA CB H RESID 28 (P): ----- -0.191 0.187 0.348 -0.577 ----- RESID 29 (K): 2.791 -0.120 0.285 0.052 0.230 0.095 RESID 30 (T): -2.367 -0.027 0.647 -0.645 1.635 0.499 RESID 31 (A): -5.611 0.039 1.646 0.889 0.320 0.124 RESID 32 (S): -3.548 -0.197 1.202 1.630 -1.410 0.411 RESID 33 (E): 1.234 0.292 1.872 -0.657 1.848 -0.446 RESID 34 (H): -0.378 0.032 0.031 -0.143 0.865 0.027 RESID 35 (R): -2.881 -0.331 1.150 2.052 -0.634 0.422 RESID 36 (K): -1.302 -0.598 1.526 1.192 -1.376 -0.011 RESID 37 (S): -0.369 -0.404 -0.124 1.008 -1.135 -0.454 RESID 38 (S): 3.680 -0.001 0.789 -1.315 0.217 -0.058 RESID 39 (K): 1.768 -0.322 -0.150 3.763 -1.151 1.039 RESID 40 (P): ----- 0.106 -0.465 -1.179 -0.280 ----- RESID 41 (I): 2.525 0.098 -0.121 -2.050 0.108 0.159 RESID 42 (M): 4.441 0.153 -0.599 -1.169 0.881 0.328 RESID 43 (E): 3.693 0.147 -0.997 -0.943 0.708 0.090 RESID 44 (K): -0.018 0.057 -0.068 -0.902 0.050 0.465 RESID 45 (R): 2.047 0.271 -0.547 -1.694 -0.268 -0.241 RESID 46 (R): 1.654 -0.082 -0.350 0.148 0.071 -0.105 RESID 47 (R): -0.581 -0.057 -0.416 -0.810 -0.484 0.021 RESID 48 (A): 0.072 0.179 0.504 -0.426 -0.112 -0.539 RESID 49 (R): 1.462 ----- 0.538 -0.011 0.805 0.184 RESID 50 (I): -0.244 0.119 -0.370 -0.388 0.667 -0.492 RESID 51 (N): -0.086 -0.050 0.275 0.023 -0.226 0.261 RESID 52 (E): 0.369 0.058 -0.087 -0.130 -0.515 -0.374 RESID 53 (S): 0.224 ----- -0.147 0.926 ----- -0.096 RESID 54 (L): -0.307 -0.158 0.935 0.476 -0.385 0.428 RESID 55 (S): -1.620 -0.006 0.650 -0.413 -0.409 -0.469 RESID 56 (Q): -1.256 -0.092 0.761 0.484 0.607 0.115 RESID 57 (L): -2.189 0.049 -0.830 -0.392 -0.562 0.606 RESID 58 (K): 1.781 ----- -2.074 1.220 0.094 -0.049 RESID 59 (T): -4.790 -0.216 -0.173 -1.054 0.238 -0.138 RESID 60 (L): -0.987 0.120 1.097 0.212 1.619 -0.342 RESID 61 (I): 0.561 0.359 -1.491 -2.491 0.452 0.675 RESID 62 (L): 1.164 -0.079 1.106 0.464 -1.369 -0.126 RESID 63 (D): -0.632 0.149 1.783 0.215 -0.438 -0.177 RESID 64 (A): 2.655 -0.182 0.148 0.242 -1.503 0.428 RESID 65 (L): 0.439 0.024 -0.285 -0.485 -0.615 0.098 RESID 66 (K): 1.358 0.059 0.743 0.035 0.672 -0.290 RESID 67 (K): 0.799 0.066 0.246 -2.037 0.115 0.033 RESID 68 (D): 3.536 -0.238 1.232 0.568 -2.971 0.155 RESID 69 (S): 1.337 -0.233 0.228 -0.064 -0.521 -0.096 RESID 70 (S): 2.611 -0.013 -0.486 -1.017 -0.269 -0.055 RESID 71 (R): 2.247 -0.137 -0.093 0.201 0.170 0.436 RESID 72 (H): -3.557 0.222 0.644 -2.218 -0.958 0.437 RESID 73 (S): 1.247 0.321 1.060 -0.537 0.889 -0.115 RESID 74 (K): 2.130 -0.105 0.857 0.348 -1.280 0.991 RESID 75 (L): 1.327 -0.003 0.174 0.472 1.066 0.251 RESID 76 (E): -0.187 0.128 0.379 -0.664 0.530 0.609 RESID 77 (K): -1.486 -0.046 -0.421 0.872 0.165 -0.018 RESID 78 (A): -0.490 -0.278 0.021 0.767 -0.196 0.735 RESID 79 (D): -4.492 -0.182 -0.361 -0.365 0.503 -0.710 RESID 80 (I): -1.176 -0.073 1.488 -1.443 -0.560 -0.140 RESID 81 (L): 0.803 0.091 -0.490 0.056 0.576 -0.167 RESID 82 (E): 0.389 -0.051 1.252 0.615 -0.157 0.241 RESID 83 (M): -0.090 -0.196 -0.071 0.150 1.244 0.957 RESID 84 (T): 1.759 -0.286 -0.941 0.540 -1.073 0.167 RESID 85 (V): 0.222 -0.230 -0.541 0.568 0.737 -0.002 RESID 86 (K): -1.109 -0.132 -0.289 0.377 0.221 -0.780 RESID 87 (H): -0.343 0.148 0.388 -0.110 2.276 0.241 RESID 88 (L): -0.498 ----- 1.492 0.313 0.577 1.036 RESID 89 (R): -0.818 -0.091 0.054 1.569 0.794 0.734 RESID 90 (N): -0.276 -0.004 -0.054 -0.420 -0.186 0.012 RESID 91 (L): -0.535 0.093 -0.741 -1.096 0.282 -0.368 RESID 92 (Q): 0.164 0.078 -1.775 -1.381 0.655 -0.598 RESID 93 (R): 2.620 -0.093 -1.147 -0.608 1.183 -0.331 RESID 94 (A): 2.429 0.077 0.012 -1.040 -0.334 0.081 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 65 Average Difference: -0.205 +/- 2.056 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 64 Average Difference: 0.033 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 67 Average Difference: -0.160 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 68 Average Difference: 0.119 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 67 Average Difference: -0.026 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 65 Average Difference: -0.089 +/- 0.421 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.665 -0.039 RESID 27 (K): CA 54.410 54.410 55.205 -0.795 RESID 27 (K): CB 32.346 32.346 32.133 0.213 RESID 28 (P): HA 4.402 4.402 4.191 0.211 RESID 28 (P): C 176.815 176.815 177.199 -0.384 RESID 28 (P): CA 62.876 62.876 64.936 -2.060 RESID 28 (P): CB 32.162 32.162 31.833 0.329 RESID 29 (K): N 122.449 122.449 118.856 3.593 RESID 29 (K): HA 4.297 4.297 4.393 -0.096 RESID 29 (K): C 176.961 176.961 176.329 0.632 RESID 29 (K): CA 56.463 56.463 56.352 0.111 RESID 29 (K): CB 32.816 32.816 31.565 1.251 RESID 29 (K): H 8.586 8.586 8.169 0.417 RESID 30 (T): N 115.695 115.695 117.113 -1.418 RESID 30 (T): HA 4.293 4.293 4.492 -0.199 RESID 30 (T): C 174.354 174.354 174.820 -0.466 RESID 30 (T): CA 61.555 61.555 62.647 -1.092 RESID 30 (T): CB 69.949 69.949 70.184 -0.236 RESID 30 (T): H 8.219 8.219 7.844 0.375 RESID 31 (A): N 125.923 125.923 124.430 1.493 RESID 31 (A): HA 4.312 4.312 4.604 -0.292 RESID 31 (A): C 178.014 178.014 176.794 1.220 RESID 31 (A): CA 52.781 52.781 51.853 0.928 RESID 31 (A): CB 19.125 19.125 19.464 -0.339 RESID 31 (A): H 8.505 8.505 8.226 0.279 RESID 32 (S): N 115.249 115.249 115.828 -0.579 RESID 32 (S): HA 4.338 4.338 4.521 -0.183 RESID 32 (S): C 174.783 174.783 174.538 0.245 RESID 32 (S): CA 58.633 58.633 58.231 0.402 RESID 32 (S): CB 63.475 63.475 63.496 -0.021 RESID 32 (S): H 8.365 8.365 7.740 0.625 RESID 33 (E): N 122.748 122.748 126.837 -4.089 RESID 33 (E): HA 4.205 4.205 4.451 -0.246 RESID 33 (E): C 176.411 176.411 176.191 0.220 RESID 33 (E): CA 56.678 56.678 55.779 0.899 RESID 33 (E): CB 30.241 30.241 30.450 -0.209 RESID 33 (E): H 8.390 8.390 8.472 -0.082 RESID 34 (H): N 120.453 120.453 124.958 -4.505 RESID 34 (H): HA 4.605 4.605 4.510 0.095 RESID 34 (H): C 175.167 175.167 174.960 0.207 RESID 34 (H): CA 56.035 56.035 56.172 -0.137 RESID 34 (H): CB 29.938 29.938 29.690 0.248 RESID 34 (H): H 8.431 8.431 8.840 -0.409 RESID 35 (R): N 122.797 122.797 125.936 -3.139 RESID 35 (R): HA 4.261 4.261 4.195 0.066 RESID 35 (R): C 176.411 176.411 175.766 0.645 RESID 35 (R): CA 56.306 56.306 56.530 -0.224 RESID 35 (R): CB 30.587 30.587 31.507 -0.920 RESID 35 (R): H 8.419 8.419 8.421 -0.003 RESID 36 (K): N 122.974 122.974 120.973 2.001 RESID 36 (K): HA 4.288 4.288 4.551 -0.263 RESID 36 (K): C 176.738 176.738 174.546 2.192 RESID 36 (K): CA 56.514 56.514 56.537 -0.023 RESID 36 (K): CB 32.857 32.857 32.902 -0.045 RESID 36 (K): H 8.482 8.482 8.141 0.341 RESID 37 (S): N 117.137 117.137 119.044 -1.907 RESID 37 (S): HA 4.469 4.469 4.851 -0.382 RESID 37 (S): C 174.495 174.495 172.855 1.640 RESID 37 (S): CA 58.115 58.115 58.057 0.058 RESID 37 (S): CB 63.627 63.627 66.188 -2.561 RESID 37 (S): H 8.410 8.410 8.515 -0.105 RESID 38 (S): N 118.622 118.622 116.358 2.264 RESID 38 (S): HA 4.467 4.467 4.402 0.065 RESID 38 (S): C 174.332 174.332 173.253 1.079 RESID 38 (S): CA 58.187 58.187 59.411 -1.224 RESID 38 (S): CB 63.703 63.703 63.961 -0.258 RESID 38 (S): H 8.456 8.456 8.432 0.024 RESID 39 (K): N 124.176 124.176 125.062 -0.886 RESID 39 (K): HA 4.478 4.478 4.754 -0.276 RESID 39 (K): C 174.904 174.904 175.168 -0.264 RESID 39 (K): CA 56.707 56.707 53.329 3.378 RESID 39 (K): CB 31.595 31.595 32.950 -1.355 RESID 39 (K): H 8.489 8.489 8.230 0.259 RESID 40 (P): HA 4.401 4.401 4.684 -0.283 RESID 40 (P): C 178.173 178.173 178.715 -0.542 RESID 40 (P): CA 64.315 64.315 64.841 -0.526 RESID 40 (P): CB 31.675 31.675 32.210 -0.535 RESID 41 (I): N 120.414 120.414 117.941 2.473 RESID 41 (I): HA 3.967 3.967 3.983 -0.016 RESID 41 (I): C 177.393 177.393 177.350 0.043 RESID 41 (I): CA 62.575 62.575 64.186 -1.611 RESID 41 (I): CB 37.900 37.900 37.841 0.059 RESID 41 (I): H 8.011 8.011 7.839 0.172 RESID 42 (M): N 122.411 122.411 118.689 3.722 RESID 42 (M): HA 4.330 4.330 4.196 0.134 RESID 42 (M): C 178.050 178.050 178.631 -0.581 RESID 42 (M): CA 56.959 56.959 58.070 -1.111 RESID 42 (M): CB 32.024 32.024 31.088 0.935 RESID 42 (M): H 8.335 8.335 8.085 0.250 RESID 43 (E): N 121.832 121.832 118.446 3.386 RESID 43 (E): HA 4.193 4.193 3.966 0.227 RESID 43 (E): C 177.835 177.835 178.488 -0.653 RESID 43 (E): CA 58.157 58.157 59.514 -1.357 RESID 43 (E): CB 29.543 29.543 28.797 0.747 RESID 43 (E): H 8.397 8.397 8.797 -0.400 RESID 44 (K): N 121.347 121.347 121.040 0.307 RESID 44 (K): HA 4.083 4.083 4.023 0.060 RESID 44 (K): C 178.745 178.745 178.990 -0.245 RESID 44 (K): CA 58.846 58.846 59.272 -0.426 RESID 44 (K): CB 32.493 32.493 32.405 0.088 RESID 44 (K): H 8.124 8.124 7.590 0.534 RESID 45 (R): N 120.603 120.603 118.700 1.903 RESID 45 (R): HA 4.247 4.247 3.931 0.316 RESID 45 (R): C 178.025 178.025 178.873 -0.848 RESID 45 (R): CA 58.201 58.201 59.797 -1.597 RESID 45 (R): CB 29.888 29.888 30.116 -0.228 RESID 45 (R): H 8.219 8.219 8.379 -0.160 RESID 46 (R): N 121.714 121.714 118.981 2.733 RESID 46 (R): HA 3.908 3.908 4.064 -0.156 RESID 46 (R): C 177.855 177.855 178.266 -0.411 RESID 46 (R): CA 59.726 59.726 59.188 0.538 RESID 46 (R): CB 30.215 30.215 30.211 0.004 RESID 46 (R): H 8.245 8.245 7.987 0.258 RESID 47 (R): N 118.469 118.469 119.624 -1.155 RESID 47 (R): HA 3.961 3.961 3.985 -0.024 RESID 47 (R): C 177.899 177.899 178.201 -0.302 RESID 47 (R): CA 58.541 58.541 59.515 -0.974 RESID 47 (R): CB 29.704 29.704 30.159 -0.455 RESID 47 (R): H 8.233 8.233 8.324 -0.091 RESID 48 (A): N 121.720 121.720 121.428 0.292 RESID 48 (A): HA 4.205 4.205 4.063 0.142 RESID 48 (A): C 180.284 180.284 179.942 0.342 RESID 48 (A): CA 54.815 54.815 55.198 -0.383 RESID 48 (A): CB 18.025 18.025 18.149 -0.124 RESID 48 (A): H 7.962 7.962 8.358 -0.396 RESID 49 (R): N 119.603 119.603 118.376 1.227 RESID 49 (R): C 179.589 179.589 179.270 0.319 RESID 49 (R): CA 59.291 59.291 57.644 1.647 RESID 49 (R): CB 30.993 30.993 29.426 1.567 RESID 49 (R): H 8.103 8.103 7.665 0.438 RESID 50 (I): N 121.545 121.545 121.813 -0.268 RESID 50 (I): HA 3.662 3.662 3.558 0.104 RESID 50 (I): C 177.372 177.372 177.762 -0.390 RESID 50 (I): CA 65.302 65.302 65.790 -0.488 RESID 50 (I): CB 38.216 38.216 37.377 0.839 RESID 50 (I): H 8.145 8.145 8.742 -0.597 RESID 51 (N): N 117.894 117.894 118.020 -0.126 RESID 51 (N): HA 4.407 4.407 4.429 -0.022 RESID 51 (N): C 178.725 178.725 178.196 0.529 RESID 51 (N): CA 56.205 56.205 56.230 -0.025 RESID 51 (N): CB 37.594 37.594 37.817 -0.223 RESID 51 (N): H 8.431 8.431 8.066 0.365 RESID 52 (E): N 121.612 121.612 120.938 0.674 RESID 52 (E): HA 4.205 4.205 4.033 0.172 RESID 52 (E): C 179.243 179.243 179.198 0.045 RESID 52 (E): CA 59.291 59.291 59.577 -0.286 RESID 52 (E): CB 29.101 29.101 29.516 -0.415 RESID 52 (E): H 8.299 8.299 8.765 -0.466 RESID 53 (S): N 116.604 116.604 116.421 0.183 RESID 53 (S): C 176.283 176.283 176.460 -0.177 RESID 53 (S): CA 63.032 63.032 62.139 0.894 RESID 53 (S): H 8.254 8.254 8.268 -0.014 RESID 54 (L): N 121.925 121.925 122.858 -0.933 RESID 54 (L): HA 3.962 3.962 4.028 -0.066 RESID 54 (L): C 178.897 178.897 177.907 0.990 RESID 54 (L): CA 58.116 58.116 57.848 0.268 RESID 54 (L): CB 41.576 41.576 41.866 -0.290 RESID 54 (L): H 8.693 8.693 8.483 0.210 RESID 55 (S): N 114.515 114.515 115.330 -0.815 RESID 55 (S): HA 4.181 4.181 4.043 0.138 RESID 55 (S): C 177.381 177.381 176.748 0.633 RESID 55 (S): CA 61.568 61.568 62.304 -0.736 RESID 55 (S): CB 62.527 62.527 63.224 -0.697 RESID 55 (S): H 7.823 7.823 8.336 -0.513 RESID 56 (Q): N 120.605 120.605 120.862 -0.257 RESID 56 (Q): HA 4.087 4.087 4.127 -0.040 RESID 56 (Q): C 178.904 178.904 178.151 0.753 RESID 56 (Q): CA 58.679 58.679 58.296 0.383 RESID 56 (Q): CB 28.669 28.669 28.334 0.335 RESID 56 (Q): H 7.886 7.886 7.777 0.109 RESID 57 (L): N 120.488 120.488 122.845 -2.357 RESID 57 (L): HA 3.953 3.953 3.898 0.055 RESID 57 (L): C 177.406 177.406 178.326 -0.920 RESID 57 (L): CA 57.957 57.957 58.399 -0.442 RESID 57 (L): CB 41.486 41.486 42.127 -0.641 RESID 57 (L): H 8.845 8.845 8.325 0.520 RESID 58 (K): N 118.053 118.053 117.125 0.928 RESID 58 (K): C 176.891 176.891 179.125 -2.234 RESID 58 (K): CA 60.535 60.535 58.977 1.558 RESID 58 (K): CB 31.903 31.903 31.412 0.491 RESID 58 (K): H 8.145 8.145 8.245 -0.100 RESID 59 (T): N 112.948 112.948 118.156 -5.208 RESID 59 (T): HA 3.812 3.812 4.023 -0.211 RESID 59 (T): C 176.273 176.273 176.570 -0.297 RESID 59 (T): CA 66.367 66.367 66.593 -0.226 RESID 59 (T): CB 68.902 68.902 68.844 0.058 RESID 59 (T): H 7.393 7.393 7.575 -0.182 RESID 60 (L): N 120.435 120.435 121.930 -1.495 RESID 60 (L): HA 4.066 4.066 4.125 -0.059 RESID 60 (L): C 179.994 179.994 178.944 1.050 RESID 60 (L): CA 58.096 58.096 57.593 0.503 RESID 60 (L): CB 43.107 43.107 40.827 2.280 RESID 60 (L): H 8.005 8.005 8.462 -0.457 RESID 61 (I): N 120.041 120.041 119.316 0.725 RESID 61 (I): HA 3.934 3.934 3.500 0.434 RESID 61 (I): C 176.957 176.957 178.082 -1.125 RESID 61 (I): CA 60.979 60.979 63.553 -2.574 RESID 61 (I): CB 37.229 37.229 36.471 0.758 RESID 61 (I): H 8.847 8.847 8.590 0.257 RESID 62 (L): N 121.236 121.236 121.153 0.083 RESID 62 (L): HA 3.909 3.909 3.897 0.012 RESID 62 (L): C 179.562 179.562 178.533 1.029 RESID 62 (L): CA 58.035 58.035 57.945 0.090 RESID 62 (L): CB 40.219 40.219 40.671 -0.452 RESID 62 (L): H 7.944 7.944 7.856 0.088 RESID 63 (D): N 117.983 117.983 119.611 -1.628 RESID 63 (D): HA 4.458 4.458 4.338 0.120 RESID 63 (D): C 178.858 178.858 177.072 1.786 RESID 63 (D): CA 56.964 56.964 57.140 -0.176 RESID 63 (D): CB 40.822 40.822 41.146 -0.324 RESID 63 (D): H 7.844 7.844 8.019 -0.175 RESID 64 (A): N 122.425 122.425 119.399 3.026 RESID 64 (A): HA 4.086 4.086 4.208 -0.122 RESID 64 (A): C 179.354 179.354 179.129 0.225 RESID 64 (A): CA 54.396 54.396 54.354 0.042 RESID 64 (A): CB 17.785 17.785 19.256 -1.471 RESID 64 (A): H 7.869 7.869 7.867 0.002 RESID 65 (L): N 116.489 116.489 116.088 0.401 RESID 65 (L): HA 4.222 4.222 4.173 0.050 RESID 65 (L): C 176.661 176.661 177.040 -0.379 RESID 65 (L): CA 54.642 54.642 55.418 -0.776 RESID 65 (L): CB 41.957 41.957 42.580 -0.623 RESID 65 (L): H 7.669 7.669 7.366 0.303 RESID 66 (K): N 118.229 118.229 115.421 2.808 RESID 66 (K): HA 4.058 4.058 3.909 0.149 RESID 66 (K): C 176.651 176.651 176.500 0.151 RESID 66 (K): CA 57.100 57.100 57.514 -0.414 RESID 66 (K): CB 30.249 30.249 29.483 0.766 RESID 66 (K): H 7.806 7.806 8.237 -0.431 RESID 67 (K): N 119.380 119.380 118.103 1.277 RESID 67 (K): HA 4.278 4.278 4.067 0.211 RESID 67 (K): C 176.163 176.163 176.924 -0.761 RESID 67 (K): CA 55.658 55.658 58.435 -2.777 RESID 67 (K): CB 33.462 33.462 32.869 0.593 RESID 67 (K): H 8.249 8.249 8.101 0.148 RESID 68 (D): N 120.812 120.812 115.562 5.250 RESID 68 (D): HA 4.601 4.601 4.630 -0.029 RESID 68 (D): C 177.001 177.001 175.227 1.774 RESID 68 (D): CA 54.192 54.192 53.749 0.443 RESID 68 (D): CB 41.383 41.383 41.908 -0.526 RESID 68 (D): H 8.350 8.350 7.919 0.431 RESID 69 (S): N 119.061 119.061 117.554 1.507 RESID 69 (S): HA 4.199 4.199 4.499 -0.300 RESID 69 (S): C 175.643 175.643 175.966 -0.323 RESID 69 (S): CA 59.636 59.636 60.685 -1.050 RESID 69 (S): CB 63.237 63.237 63.989 -0.752 RESID 69 (S): H 8.608 8.608 8.543 0.065 RESID 70 (S): N 118.325 118.325 117.360 0.965 RESID 70 (S): HA 4.335 4.335 4.279 0.056 RESID 70 (S): C 175.275 175.275 175.613 -0.338 RESID 70 (S): CA 59.700 59.700 61.706 -2.006 RESID 70 (S): CB 63.243 63.243 63.192 0.051 RESID 70 (S): H 8.514 8.514 9.283 -0.769 RESID 71 (R): N 121.317 121.317 118.091 3.226 RESID 71 (R): HA 4.231 4.231 4.198 0.033 RESID 71 (R): C 176.223 176.223 177.356 -1.133 RESID 71 (R): CA 56.368 56.368 57.696 -1.328 RESID 71 (R): CB 30.148 30.148 29.287 0.862 RESID 71 (R): H 7.965 7.965 7.833 0.132 RESID 72 (H): N 118.894 118.894 117.800 1.094 RESID 72 (H): HA 4.663 4.663 4.579 0.084 RESID 72 (H): C 175.122 175.122 177.379 -2.257 RESID 72 (H): CA 55.935 55.935 58.152 -2.217 RESID 72 (H): CB 29.974 29.974 30.409 -0.435 RESID 72 (H): H 8.036 8.036 7.727 0.309 RESID 73 (S): N 116.302 116.302 116.402 -0.100 RESID 73 (S): HA 4.313 4.313 4.258 0.055 RESID 73 (S): C 174.559 174.559 175.130 -0.571 RESID 73 (S): CA 59.297 59.297 60.510 -1.213 RESID 73 (S): CB 63.522 63.522 62.769 0.753 RESID 73 (S): H 8.029 8.029 8.408 -0.379 RESID 74 (K): N 122.545 122.545 119.951 2.594 RESID 74 (K): HA 4.336 4.336 4.484 -0.148 RESID 74 (K): C 175.929 175.929 174.944 0.985 RESID 74 (K): CA 55.918 55.918 54.440 1.478 RESID 74 (K): CB 32.143 32.143 32.461 -0.318 RESID 74 (K): H 8.394 8.394 7.545 0.849 RESID 75 (L): N 123.393 123.393 122.660 0.733 RESID 75 (L): HA 4.402 4.402 4.323 0.079 RESID 75 (L): C 176.575 176.575 176.634 -0.059 RESID 75 (L): CA 54.697 54.697 54.435 0.262 RESID 75 (L): CB 43.481 43.481 42.206 1.275 RESID 75 (L): H 7.943 7.943 7.452 0.491 RESID 76 (E): N 123.357 123.357 125.607 -2.250 RESID 76 (E): HA 4.551 4.551 4.419 0.132 RESID 76 (E): C 177.445 177.445 177.306 0.139 RESID 76 (E): CA 54.962 54.962 55.675 -0.713 RESID 76 (E): CB 31.245 31.245 30.574 0.671 RESID 76 (E): H 9.136 9.136 8.217 0.919 RESID 77 (K): N 122.655 122.655 125.787 -3.132 RESID 77 (K): HA 3.830 3.830 3.865 -0.035 RESID 77 (K): C 177.908 177.908 178.276 -0.368 RESID 77 (K): CA 61.105 61.105 60.349 0.756 RESID 77 (K): CB 32.423 32.423 32.365 0.058 RESID 77 (K): H 8.858 8.858 8.922 -0.064 RESID 78 (A): N 118.008 118.008 119.132 -1.124 RESID 78 (A): HA 3.892 3.892 4.136 -0.244 RESID 78 (A): C 179.758 179.758 179.846 -0.088 RESID 78 (A): CA 55.456 55.456 54.931 0.525 RESID 78 (A): CB 17.839 17.839 17.905 -0.066 RESID 78 (A): H 9.131 9.131 8.558 0.573 RESID 79 (D): N 114.744 114.744 119.821 -5.077 RESID 79 (D): HA 4.346 4.346 4.521 -0.175 RESID 79 (D): C 178.104 178.104 178.591 -0.487 RESID 79 (D): CA 57.088 57.088 57.031 0.057 RESID 79 (D): CB 41.728 41.728 40.942 0.786 RESID 79 (D): H 7.052 7.052 7.812 -0.760 RESID 80 (I): N 119.398 119.398 121.239 -1.841 RESID 80 (I): HA 3.592 3.592 3.615 -0.023 RESID 80 (I): C 179.567 179.567 178.233 1.334 RESID 80 (I): CA 64.201 64.201 65.513 -1.312 RESID 80 (I): CB 37.514 37.514 37.895 -0.381 RESID 80 (I): H 7.983 7.983 8.454 -0.471 RESID 81 (L): N 120.930 120.930 119.244 1.686 RESID 81 (L): HA 3.931 3.931 3.903 0.028 RESID 81 (L): C 178.312 178.312 179.064 -0.752 RESID 81 (L): CA 58.588 58.588 58.097 0.491 RESID 81 (L): CB 41.727 41.727 41.255 0.472 RESID 81 (L): H 8.171 8.171 8.392 -0.221 RESID 82 (E): N 119.314 119.314 119.735 -0.421 RESID 82 (E): HA 3.917 3.917 3.927 -0.010 RESID 82 (E): C 180.151 180.151 178.895 1.256 RESID 82 (E): CA 59.864 59.864 59.390 0.474 RESID 82 (E): CB 29.364 29.364 29.619 -0.255 RESID 82 (E): H 7.984 7.984 7.674 0.310 RESID 83 (M): N 118.669 118.669 119.053 -0.384 RESID 83 (M): HA 4.033 4.033 4.243 -0.210 RESID 83 (M): C 178.488 178.488 178.376 0.112 RESID 83 (M): CA 59.083 59.083 58.196 0.887 RESID 83 (M): CB 33.883 33.883 32.593 1.290 RESID 83 (M): H 8.639 8.639 8.300 0.339 RESID 84 (T): N 118.733 118.733 117.222 1.511 RESID 84 (T): HA 3.853 3.853 4.104 -0.251 RESID 84 (T): C 175.659 175.659 176.522 -0.863 RESID 84 (T): CA 68.029 68.029 66.942 1.087 RESID 84 (T): CB 67.595 67.595 68.859 -1.264 RESID 84 (T): H 7.946 7.946 7.615 0.331 RESID 85 (V): N 122.083 122.083 122.325 -0.242 RESID 85 (V): HA 3.311 3.311 3.596 -0.285 RESID 85 (V): C 177.078 177.078 177.547 -0.469 RESID 85 (V): CA 67.381 67.381 66.717 0.664 RESID 85 (V): CB 32.168 32.168 31.467 0.701 RESID 85 (V): H 8.089 8.089 7.637 0.452 RESID 86 (K): N 117.409 117.409 118.548 -1.139 RESID 86 (K): HA 3.835 3.835 3.927 -0.092 RESID 86 (K): C 178.617 178.617 178.553 0.064 RESID 86 (K): CA 60.014 60.014 59.818 0.196 RESID 86 (K): CB 32.336 32.336 32.073 0.263 RESID 86 (K): H 7.785 7.785 8.492 -0.707 RESID 87 (H): N 118.731 118.731 119.747 -1.016 RESID 87 (H): HA 4.513 4.513 4.310 0.203 RESID 87 (H): C 177.356 177.356 177.347 0.009 RESID 87 (H): CA 59.368 59.368 59.055 0.313 RESID 87 (H): CB 32.047 32.047 30.499 1.548 RESID 87 (H): H 8.055 8.055 7.986 0.069 RESID 88 (L): N 117.189 117.189 120.717 -3.528 RESID 88 (L): C 180.158 180.158 178.650 1.508 RESID 88 (L): CA 57.927 57.927 57.829 0.098 RESID 88 (L): CB 41.748 41.748 41.534 0.214 RESID 88 (L): H 8.450 8.450 7.790 0.660 RESID 89 (R): N 119.542 119.542 119.019 0.523 RESID 89 (R): HA 3.901 3.901 3.961 -0.060 RESID 89 (R): C 178.875 178.875 178.949 -0.074 RESID 89 (R): CA 59.667 59.667 58.181 1.486 RESID 89 (R): CB 29.542 29.542 28.802 0.740 RESID 89 (R): H 8.616 8.616 7.859 0.757 RESID 90 (N): N 118.676 118.676 118.767 -0.091 RESID 90 (N): HA 4.478 4.478 4.486 -0.008 RESID 90 (N): C 177.824 177.824 177.767 0.057 RESID 90 (N): CA 55.393 55.393 55.829 -0.436 RESID 90 (N): CB 37.874 37.874 38.073 -0.199 RESID 90 (N): H 7.935 7.935 8.057 -0.122 RESID 91 (L): N 119.885 119.885 120.163 -0.278 RESID 91 (L): HA 4.045 4.045 4.025 0.020 RESID 91 (L): C 178.707 178.707 179.551 -0.844 RESID 91 (L): CA 56.705 56.705 57.705 -1.000 RESID 91 (L): CB 41.918 41.918 41.742 0.175 RESID 91 (L): H 7.890 7.890 8.035 -0.145 RESID 92 (Q): N 118.288 118.288 118.265 0.023 RESID 92 (Q): HA 4.149 4.149 4.071 0.078 RESID 92 (Q): C 176.562 176.562 178.481 -1.919 RESID 92 (Q): CA 57.055 57.055 58.597 -1.542 RESID 92 (Q): CB 28.937 28.937 28.487 0.450 RESID 92 (Q): H 7.683 7.683 8.273 -0.590 RESID 93 (R): N 119.664 119.664 116.497 3.167 RESID 93 (R): HA 4.238 4.238 4.424 -0.186 RESID 93 (R): C 175.928 175.928 176.865 -0.937 RESID 93 (R): CA 56.467 56.467 56.611 -0.144 RESID 93 (R): CB 30.459 30.459 29.448 1.011 RESID 93 (R): H 7.786 7.786 8.119 -0.333 RESID 94 (A): N 124.562 124.562 121.685 2.877 RESID 94 (A): HA 4.308 4.308 4.309 -0.001 RESID 94 (A): C 176.753 176.753 177.131 -0.378 RESID 94 (A): CA 52.465 52.465 52.959 -0.494 RESID 94 (A): CB 19.023 19.023 19.200 -0.177 RESID 94 (A): H 8.017 8.017 7.637 0.380 N HA C CA CB H RESID 28 (P): ----- 0.211 -0.384 -2.060 0.329 ----- RESID 29 (K): 3.593 -0.096 0.632 0.111 1.251 0.417 RESID 30 (T): -1.418 -0.199 -0.466 -1.092 -0.236 0.375 RESID 31 (A): 1.493 -0.292 1.220 0.928 -0.339 0.279 RESID 32 (S): -0.579 -0.183 0.245 0.402 -0.021 0.625 RESID 33 (E): -4.089 -0.246 0.220 0.899 -0.209 -0.082 RESID 34 (H): -4.505 0.095 0.207 -0.137 0.248 -0.409 RESID 35 (R): -3.139 0.066 0.645 -0.224 -0.920 -0.003 RESID 36 (K): 2.001 -0.263 2.192 -0.023 -0.045 0.341 RESID 37 (S): -1.907 -0.382 1.640 0.058 -2.561 -0.105 RESID 38 (S): 2.264 0.065 1.079 -1.224 -0.258 0.024 RESID 39 (K): -0.886 -0.276 -0.264 3.378 -1.355 0.259 RESID 40 (P): ----- -0.283 -0.542 -0.526 -0.535 ----- RESID 41 (I): 2.473 -0.016 0.043 -1.611 0.059 0.172 RESID 42 (M): 3.722 0.134 -0.581 -1.111 0.935 0.250 RESID 43 (E): 3.386 0.227 -0.653 -1.357 0.747 -0.400 RESID 44 (K): 0.307 0.060 -0.245 -0.426 0.088 0.534 RESID 45 (R): 1.903 0.316 -0.848 -1.597 -0.228 -0.160 RESID 46 (R): 2.733 -0.156 -0.411 0.538 0.004 0.258 RESID 47 (R): -1.155 -0.024 -0.302 -0.974 -0.455 -0.091 RESID 48 (A): 0.292 0.142 0.342 -0.383 -0.124 -0.396 RESID 49 (R): 1.227 ----- 0.319 1.647 1.567 0.438 RESID 50 (I): -0.268 0.104 -0.390 -0.488 0.839 -0.597 RESID 51 (N): -0.126 -0.022 0.529 -0.025 -0.223 0.365 RESID 52 (E): 0.674 0.172 0.045 -0.286 -0.415 -0.466 RESID 53 (S): 0.183 ----- -0.177 0.894 ----- -0.014 RESID 54 (L): -0.933 -0.066 0.990 0.268 -0.290 0.210 RESID 55 (S): -0.815 0.138 0.633 -0.736 -0.697 -0.513 RESID 56 (Q): -0.257 -0.040 0.753 0.383 0.335 0.109 RESID 57 (L): -2.357 0.055 -0.920 -0.442 -0.641 0.520 RESID 58 (K): 0.928 ----- -2.234 1.558 0.491 -0.100 RESID 59 (T): -5.208 -0.211 -0.297 -0.226 0.058 -0.182 RESID 60 (L): -1.495 -0.059 1.050 0.503 2.280 -0.457 RESID 61 (I): 0.725 0.434 -1.125 -2.574 0.758 0.257 RESID 62 (L): 0.083 0.012 1.029 0.090 -0.452 0.088 RESID 63 (D): -1.628 0.120 1.786 -0.176 -0.324 -0.175 RESID 64 (A): 3.026 -0.122 0.225 0.042 -1.471 0.002 RESID 65 (L): 0.401 0.050 -0.379 -0.776 -0.623 0.303 RESID 66 (K): 2.808 0.149 0.151 -0.414 0.766 -0.431 RESID 67 (K): 1.277 0.211 -0.761 -2.777 0.593 0.148 RESID 68 (D): 5.250 -0.029 1.774 0.443 -0.526 0.431 RESID 69 (S): 1.507 -0.300 -0.323 -1.050 -0.752 0.065 RESID 70 (S): 0.965 0.056 -0.338 -2.006 0.051 -0.769 RESID 71 (R): 3.226 0.033 -1.133 -1.328 0.862 0.132 RESID 72 (H): 1.094 0.084 -2.257 -2.217 -0.435 0.309 RESID 73 (S): -0.100 0.055 -0.571 -1.213 0.753 -0.379 RESID 74 (K): 2.594 -0.148 0.985 1.478 -0.318 0.849 RESID 75 (L): 0.733 0.079 -0.059 0.262 1.275 0.491 RESID 76 (E): -2.250 0.132 0.139 -0.713 0.671 0.919 RESID 77 (K): -3.132 -0.035 -0.368 0.756 0.058 -0.064 RESID 78 (A): -1.124 -0.244 -0.088 0.525 -0.066 0.573 RESID 79 (D): -5.077 -0.175 -0.487 0.057 0.786 -0.760 RESID 80 (I): -1.841 -0.023 1.334 -1.312 -0.381 -0.471 RESID 81 (L): 1.686 0.028 -0.752 0.491 0.472 -0.221 RESID 82 (E): -0.421 -0.010 1.256 0.474 -0.255 0.310 RESID 83 (M): -0.384 -0.210 0.112 0.887 1.290 0.339 RESID 84 (T): 1.511 -0.251 -0.863 1.087 -1.264 0.331 RESID 85 (V): -0.242 -0.285 -0.469 0.664 0.701 0.452 RESID 86 (K): -1.139 -0.092 0.064 0.196 0.263 -0.707 RESID 87 (H): -1.016 0.203 0.009 0.313 1.548 0.069 RESID 88 (L): -3.528 ----- 1.508 0.098 0.214 0.660 RESID 89 (R): 0.523 -0.060 -0.074 1.486 0.740 0.757 RESID 90 (N): -0.091 -0.008 0.057 -0.436 -0.199 -0.122 RESID 91 (L): -0.278 0.020 -0.844 -1.000 0.175 -0.145 RESID 92 (Q): 0.023 0.078 -1.919 -1.542 0.450 -0.590 RESID 93 (R): 3.167 -0.186 -0.937 -0.144 1.011 -0.333 RESID 94 (A): 2.877 -0.001 -0.378 -0.494 -0.177 0.380 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 65 Average Difference: -0.143 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 64 Average Difference: 0.024 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 67 Average Difference: -0.006 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 68 Average Difference: 0.221 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 67 Average Difference: -0.091 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 65 Average Difference: -0.060 +/- 0.406 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.212 0.414 RESID 27 (K): CA 54.410 54.410 59.283 -4.873 RESID 27 (K): CB 32.346 32.346 30.559 1.787 RESID 28 (P): HA 4.402 4.402 4.248 0.154 RESID 28 (P): C 176.815 176.815 177.382 -0.567 RESID 28 (P): CA 62.876 62.876 64.298 -1.422 RESID 28 (P): CB 32.162 32.162 31.745 0.417 RESID 29 (K): N 122.449 122.449 119.835 2.614 RESID 29 (K): HA 4.297 4.297 4.335 -0.038 RESID 29 (K): C 176.961 176.961 175.579 1.382 RESID 29 (K): CA 56.463 56.463 56.004 0.459 RESID 29 (K): CB 32.816 32.816 31.905 0.911 RESID 29 (K): H 8.586 8.586 7.986 0.600 RESID 30 (T): N 115.695 115.695 123.365 -7.670 RESID 30 (T): HA 4.293 4.293 4.227 0.066 RESID 30 (T): C 174.354 174.354 173.784 0.570 RESID 30 (T): CA 61.555 61.555 63.416 -1.861 RESID 30 (T): CB 69.949 69.949 68.041 1.908 RESID 30 (T): H 8.219 8.219 8.187 0.032 RESID 31 (A): N 125.923 125.923 130.321 -4.398 RESID 31 (A): HA 4.312 4.312 4.483 -0.171 RESID 31 (A): C 178.014 178.014 176.863 1.151 RESID 31 (A): CA 52.781 52.781 51.498 1.283 RESID 31 (A): CB 19.125 19.125 18.790 0.335 RESID 31 (A): H 8.505 8.505 8.000 0.505 RESID 32 (S): N 115.249 115.249 120.348 -5.099 RESID 32 (S): HA 4.338 4.338 4.589 -0.251 RESID 32 (S): C 174.783 174.783 174.745 0.038 RESID 32 (S): CA 58.633 58.633 58.207 0.426 RESID 32 (S): CB 63.475 63.475 63.842 -0.367 RESID 32 (S): H 8.365 8.365 8.201 0.164 RESID 33 (E): N 122.748 122.748 125.454 -2.706 RESID 33 (E): HA 4.205 4.205 4.096 0.109 RESID 33 (E): C 176.411 176.411 176.111 0.300 RESID 33 (E): CA 56.678 56.678 57.925 -1.247 RESID 33 (E): CB 30.241 30.241 30.223 0.018 RESID 33 (E): H 8.390 8.390 8.897 -0.507 RESID 34 (H): N 120.453 120.453 116.463 3.990 RESID 34 (H): HA 4.605 4.605 4.846 -0.241 RESID 34 (H): C 175.167 175.167 176.208 -1.041 RESID 34 (H): CA 56.035 56.035 54.747 1.288 RESID 34 (H): CB 29.938 29.938 31.919 -1.981 RESID 34 (H): H 8.431 8.431 8.221 0.210 RESID 35 (R): N 122.797 122.797 124.606 -1.809 RESID 35 (R): HA 4.261 4.261 4.017 0.244 RESID 35 (R): C 176.411 176.411 177.414 -1.003 RESID 35 (R): CA 56.306 56.306 59.640 -3.334 RESID 35 (R): CB 30.587 30.587 30.236 0.351 RESID 35 (R): H 8.419 8.419 8.909 -0.490 RESID 36 (K): N 122.974 122.974 118.841 4.133 RESID 36 (K): HA 4.288 4.288 4.373 -0.085 RESID 36 (K): C 176.738 176.738 174.977 1.761 RESID 36 (K): CA 56.514 56.514 55.439 1.075 RESID 36 (K): CB 32.857 32.857 29.888 2.969 RESID 36 (K): H 8.482 8.482 8.392 0.090 RESID 37 (S): N 117.137 117.137 118.187 -1.050 RESID 37 (S): HA 4.469 4.469 4.734 -0.265 RESID 37 (S): C 174.495 174.495 173.235 1.260 RESID 37 (S): CA 58.115 58.115 58.119 -0.004 RESID 37 (S): CB 63.627 63.627 64.429 -0.802 RESID 37 (S): H 8.410 8.410 8.273 0.137 RESID 38 (S): N 118.622 118.622 116.995 1.627 RESID 38 (S): HA 4.467 4.467 4.656 -0.189 RESID 38 (S): C 174.332 174.332 173.545 0.787 RESID 38 (S): CA 58.187 58.187 57.853 0.334 RESID 38 (S): CB 63.703 63.703 64.806 -1.103 RESID 38 (S): H 8.456 8.456 8.428 0.028 RESID 39 (K): N 124.176 124.176 123.846 0.330 RESID 39 (K): HA 4.478 4.478 4.855 -0.377 RESID 39 (K): C 174.904 174.904 175.290 -0.386 RESID 39 (K): CA 56.707 56.707 52.984 3.723 RESID 39 (K): CB 31.595 31.595 33.214 -1.619 RESID 39 (K): H 8.489 8.489 7.960 0.529 RESID 40 (P): HA 4.401 4.401 4.299 0.102 RESID 40 (P): C 178.173 178.173 178.781 -0.608 RESID 40 (P): CA 64.315 64.315 65.253 -0.938 RESID 40 (P): CB 31.675 31.675 32.024 -0.349 RESID 41 (I): N 120.414 120.414 117.645 2.769 RESID 41 (I): HA 3.967 3.967 3.864 0.103 RESID 41 (I): C 177.393 177.393 177.450 -0.057 RESID 41 (I): CA 62.575 62.575 64.540 -1.965 RESID 41 (I): CB 37.900 37.900 37.855 0.045 RESID 41 (I): H 8.011 8.011 7.954 0.057 RESID 42 (M): N 122.411 122.411 117.676 4.735 RESID 42 (M): HA 4.330 4.330 4.178 0.152 RESID 42 (M): C 178.050 178.050 178.717 -0.667 RESID 42 (M): CA 56.959 56.959 58.045 -1.086 RESID 42 (M): CB 32.024 32.024 31.379 0.645 RESID 42 (M): H 8.335 8.335 7.524 0.811 RESID 43 (E): N 121.832 121.832 117.644 4.188 RESID 43 (E): HA 4.193 4.193 4.106 0.087 RESID 43 (E): C 177.835 177.835 178.469 -0.634 RESID 43 (E): CA 58.157 58.157 59.274 -1.117 RESID 43 (E): CB 29.543 29.543 29.103 0.440 RESID 43 (E): H 8.397 8.397 8.357 0.040 RESID 44 (K): N 121.347 121.347 120.562 0.785 RESID 44 (K): HA 4.083 4.083 4.150 -0.067 RESID 44 (K): C 178.745 178.745 178.910 -0.165 RESID 44 (K): CA 58.846 58.846 58.452 0.394 RESID 44 (K): CB 32.493 32.493 31.768 0.725 RESID 44 (K): H 8.124 8.124 7.923 0.201 RESID 45 (R): N 120.603 120.603 120.380 0.223 RESID 45 (R): HA 4.247 4.247 3.953 0.294 RESID 45 (R): C 178.025 178.025 178.637 -0.612 RESID 45 (R): CA 58.201 58.201 59.898 -1.697 RESID 45 (R): CB 29.888 29.888 30.018 -0.130 RESID 45 (R): H 8.219 8.219 8.295 -0.076 RESID 46 (R): N 121.714 121.714 119.297 2.417 RESID 46 (R): HA 3.908 3.908 3.974 -0.066 RESID 46 (R): C 177.855 177.855 178.217 -0.362 RESID 46 (R): CA 59.726 59.726 59.410 0.316 RESID 46 (R): CB 30.215 30.215 30.100 0.115 RESID 46 (R): H 8.245 8.245 8.004 0.241 RESID 47 (R): N 118.469 118.469 119.481 -1.012 RESID 47 (R): HA 3.961 3.961 3.983 -0.022 RESID 47 (R): C 177.899 177.899 178.343 -0.444 RESID 47 (R): CA 58.541 58.541 59.395 -0.854 RESID 47 (R): CB 29.704 29.704 30.114 -0.410 RESID 47 (R): H 8.233 8.233 8.183 0.050 RESID 48 (A): N 121.720 121.720 121.092 0.628 RESID 48 (A): HA 4.205 4.205 4.051 0.154 RESID 48 (A): C 180.284 180.284 179.699 0.585 RESID 48 (A): CA 54.815 54.815 55.122 -0.307 RESID 48 (A): CB 18.025 18.025 18.138 -0.113 RESID 48 (A): H 7.962 7.962 8.327 -0.365 RESID 49 (R): N 119.603 119.603 119.756 -0.153 RESID 49 (R): C 179.589 179.589 178.784 0.805 RESID 49 (R): CA 59.291 59.291 57.924 1.367 RESID 49 (R): CB 30.993 30.993 29.672 1.321 RESID 49 (R): H 8.103 8.103 7.966 0.137 RESID 50 (I): N 121.545 121.545 120.911 0.634 RESID 50 (I): HA 3.662 3.662 3.506 0.156 RESID 50 (I): C 177.372 177.372 177.775 -0.403 RESID 50 (I): CA 65.302 65.302 65.862 -0.560 RESID 50 (I): CB 38.216 38.216 37.444 0.771 RESID 50 (I): H 8.145 8.145 8.573 -0.428 RESID 51 (N): N 117.894 117.894 118.103 -0.209 RESID 51 (N): HA 4.407 4.407 4.383 0.024 RESID 51 (N): C 178.725 178.725 178.254 0.471 RESID 51 (N): CA 56.205 56.205 56.792 -0.587 RESID 51 (N): CB 37.594 37.594 38.200 -0.606 RESID 51 (N): H 8.431 8.431 8.111 0.320 RESID 52 (E): N 121.612 121.612 120.832 0.780 RESID 52 (E): HA 4.205 4.205 4.069 0.136 RESID 52 (E): C 179.243 179.243 179.304 -0.061 RESID 52 (E): CA 59.291 59.291 59.580 -0.289 RESID 52 (E): CB 29.101 29.101 29.584 -0.483 RESID 52 (E): H 8.299 8.299 8.579 -0.280 RESID 53 (S): N 116.604 116.604 116.052 0.552 RESID 53 (S): C 176.283 176.283 176.494 -0.211 RESID 53 (S): CA 63.032 63.032 62.021 1.011 RESID 53 (S): H 8.254 8.254 7.997 0.257 RESID 54 (L): N 121.925 121.925 122.362 -0.437 RESID 54 (L): HA 3.962 3.962 4.069 -0.107 RESID 54 (L): C 178.897 178.897 177.934 0.963 RESID 54 (L): CA 58.116 58.116 57.865 0.251 RESID 54 (L): CB 41.576 41.576 42.001 -0.425 RESID 54 (L): H 8.693 8.693 8.345 0.348 RESID 55 (S): N 114.515 114.515 114.743 -0.228 RESID 55 (S): HA 4.181 4.181 4.115 0.066 RESID 55 (S): C 177.381 177.381 176.950 0.431 RESID 55 (S): CA 61.568 61.568 61.867 -0.298 RESID 55 (S): CB 62.527 62.527 63.084 -0.557 RESID 55 (S): H 7.823 7.823 8.276 -0.453 RESID 56 (Q): N 120.605 120.605 121.887 -1.282 RESID 56 (Q): HA 4.087 4.087 4.171 -0.084 RESID 56 (Q): C 178.904 178.904 178.150 0.754 RESID 56 (Q): CA 58.679 58.679 58.116 0.563 RESID 56 (Q): CB 28.669 28.669 28.124 0.545 RESID 56 (Q): H 7.886 7.886 7.770 0.116 RESID 57 (L): N 120.488 120.488 122.763 -2.275 RESID 57 (L): HA 3.953 3.953 3.903 0.050 RESID 57 (L): C 177.406 177.406 178.247 -0.841 RESID 57 (L): CA 57.957 57.957 58.342 -0.385 RESID 57 (L): CB 41.486 41.486 42.010 -0.524 RESID 57 (L): H 8.845 8.845 8.175 0.670 RESID 58 (K): N 118.053 118.053 116.244 1.809 RESID 58 (K): C 176.891 176.891 179.119 -2.228 RESID 58 (K): CA 60.535 60.535 59.372 1.163 RESID 58 (K): CB 31.903 31.903 31.778 0.125 RESID 58 (K): H 8.145 8.145 7.848 0.297 RESID 59 (T): N 112.948 112.948 117.827 -4.879 RESID 59 (T): HA 3.812 3.812 4.152 -0.340 RESID 59 (T): C 176.273 176.273 176.649 -0.376 RESID 59 (T): CA 66.367 66.367 66.664 -0.297 RESID 59 (T): CB 68.902 68.902 68.754 0.148 RESID 59 (T): H 7.393 7.393 7.624 -0.231 RESID 60 (L): N 120.435 120.435 121.774 -1.339 RESID 60 (L): HA 4.066 4.066 4.129 -0.063 RESID 60 (L): C 179.994 179.994 178.819 1.175 RESID 60 (L): CA 58.096 58.096 57.828 0.268 RESID 60 (L): CB 43.107 43.107 40.895 2.212 RESID 60 (L): H 8.005 8.005 8.509 -0.504 RESID 61 (I): N 120.041 120.041 119.902 0.139 RESID 61 (I): HA 3.934 3.934 3.698 0.236 RESID 61 (I): C 176.957 176.957 178.465 -1.508 RESID 61 (I): CA 60.979 60.979 64.529 -3.550 RESID 61 (I): CB 37.229 37.229 36.618 0.611 RESID 61 (I): H 8.847 8.847 8.327 0.520 RESID 62 (L): N 121.236 121.236 120.338 0.898 RESID 62 (L): HA 3.909 3.909 4.012 -0.103 RESID 62 (L): C 179.562 179.562 178.108 1.454 RESID 62 (L): CA 58.035 58.035 57.758 0.277 RESID 62 (L): CB 40.219 40.219 41.952 -1.733 RESID 62 (L): H 7.944 7.944 7.805 0.139 RESID 63 (D): N 117.983 117.983 119.310 -1.327 RESID 63 (D): HA 4.458 4.458 4.448 0.010 RESID 63 (D): C 178.858 178.858 177.140 1.718 RESID 63 (D): CA 56.964 56.964 56.812 0.152 RESID 63 (D): CB 40.822 40.822 41.168 -0.346 RESID 63 (D): H 7.844 7.844 7.860 -0.016 RESID 64 (A): N 122.425 122.425 119.774 2.651 RESID 64 (A): HA 4.086 4.086 4.266 -0.180 RESID 64 (A): C 179.354 179.354 179.286 0.068 RESID 64 (A): CA 54.396 54.396 54.412 -0.016 RESID 64 (A): CB 17.785 17.785 19.460 -1.675 RESID 64 (A): H 7.869 7.869 7.885 -0.016 RESID 65 (L): N 116.489 116.489 115.269 1.220 RESID 65 (L): HA 4.222 4.222 4.280 -0.058 RESID 65 (L): C 176.661 176.661 176.246 0.415 RESID 65 (L): CA 54.642 54.642 55.090 -0.448 RESID 65 (L): CB 41.957 41.957 42.956 -0.999 RESID 65 (L): H 7.669 7.669 7.839 -0.170 RESID 66 (K): N 118.229 118.229 116.169 2.060 RESID 66 (K): HA 4.058 4.058 4.129 -0.071 RESID 66 (K): C 176.651 176.651 176.307 0.344 RESID 66 (K): CA 57.100 57.100 56.760 0.340 RESID 66 (K): CB 30.249 30.249 29.940 0.309 RESID 66 (K): H 7.806 7.806 7.308 0.498 RESID 67 (K): N 119.380 119.380 118.579 0.801 RESID 67 (K): HA 4.278 4.278 4.125 0.153 RESID 67 (K): C 176.163 176.163 176.452 -0.289 RESID 67 (K): CA 55.658 55.658 58.395 -2.737 RESID 67 (K): CB 33.462 33.462 33.165 0.297 RESID 67 (K): H 8.249 8.249 8.279 -0.030 RESID 68 (D): N 120.812 120.812 113.251 7.561 RESID 68 (D): HA 4.601 4.601 4.685 -0.084 RESID 68 (D): C 177.001 177.001 175.181 1.820 RESID 68 (D): CA 54.192 54.192 53.660 0.532 RESID 68 (D): CB 41.383 41.383 42.795 -1.412 RESID 68 (D): H 8.350 8.350 7.828 0.522 RESID 69 (S): N 119.061 119.061 118.239 0.822 RESID 69 (S): HA 4.199 4.199 4.459 -0.260 RESID 69 (S): C 175.643 175.643 175.815 -0.172 RESID 69 (S): CA 59.636 59.636 60.392 -0.756 RESID 69 (S): CB 63.237 63.237 63.782 -0.545 RESID 69 (S): H 8.608 8.608 8.654 -0.046 RESID 70 (S): N 118.325 118.325 117.994 0.331 RESID 70 (S): HA 4.335 4.335 4.387 -0.052 RESID 70 (S): C 175.275 175.275 175.634 -0.359 RESID 70 (S): CA 59.700 59.700 61.689 -1.989 RESID 70 (S): CB 63.243 63.243 63.405 -0.162 RESID 70 (S): H 8.514 8.514 9.124 -0.610 RESID 71 (R): N 121.317 121.317 119.295 2.022 RESID 71 (R): HA 4.231 4.231 4.208 0.023 RESID 71 (R): C 176.223 176.223 178.279 -2.056 RESID 71 (R): CA 56.368 56.368 58.499 -2.131 RESID 71 (R): CB 30.148 30.148 29.205 0.943 RESID 71 (R): H 7.965 7.965 8.459 -0.494 RESID 72 (H): N 118.894 118.894 118.214 0.680 RESID 72 (H): HA 4.663 4.663 4.298 0.365 RESID 72 (H): C 175.122 175.122 175.707 -0.585 RESID 72 (H): CA 55.935 55.935 59.216 -3.281 RESID 72 (H): CB 29.974 29.974 30.141 -0.167 RESID 72 (H): H 8.036 8.036 7.753 0.283 RESID 73 (S): N 116.302 116.302 111.806 4.496 RESID 73 (S): HA 4.313 4.313 4.450 -0.137 RESID 73 (S): C 174.559 174.559 175.379 -0.820 RESID 73 (S): CA 59.297 59.297 59.809 -0.512 RESID 73 (S): CB 63.522 63.522 63.481 0.041 RESID 73 (S): H 8.029 8.029 7.666 0.363 RESID 74 (K): N 122.545 122.545 120.618 1.927 RESID 74 (K): HA 4.336 4.336 4.292 0.044 RESID 74 (K): C 175.929 175.929 176.629 -0.700 RESID 74 (K): CA 55.918 55.918 55.763 0.155 RESID 74 (K): CB 32.143 32.143 33.087 -0.944 RESID 74 (K): H 8.394 8.394 7.134 1.260 RESID 75 (L): N 123.393 123.393 123.522 -0.129 RESID 75 (L): HA 4.402 4.402 4.142 0.260 RESID 75 (L): C 176.575 176.575 176.128 0.447 RESID 75 (L): CA 54.697 54.697 56.165 -1.468 RESID 75 (L): CB 43.481 43.481 40.731 2.750 RESID 75 (L): H 7.943 7.943 7.968 -0.025 RESID 76 (E): N 123.357 123.357 125.654 -2.297 RESID 76 (E): HA 4.551 4.551 4.362 0.189 RESID 76 (E): C 177.445 177.445 177.031 0.414 RESID 76 (E): CA 54.962 54.962 55.616 -0.654 RESID 76 (E): CB 31.245 31.245 30.857 0.388 RESID 76 (E): H 9.136 9.136 9.145 -0.009 RESID 77 (K): N 122.655 122.655 121.861 0.794 RESID 77 (K): HA 3.830 3.830 3.953 -0.123 RESID 77 (K): C 177.908 177.908 178.492 -0.584 RESID 77 (K): CA 61.105 61.105 60.176 0.929 RESID 77 (K): CB 32.423 32.423 32.070 0.353 RESID 77 (K): H 8.858 8.858 8.733 0.125 RESID 78 (A): N 118.008 118.008 119.084 -1.076 RESID 78 (A): HA 3.892 3.892 4.168 -0.276 RESID 78 (A): C 179.758 179.758 179.721 0.037 RESID 78 (A): CA 55.456 55.456 54.816 0.640 RESID 78 (A): CB 17.839 17.839 17.918 -0.079 RESID 78 (A): H 9.131 9.131 8.540 0.591 RESID 79 (D): N 114.744 114.744 120.301 -5.557 RESID 79 (D): HA 4.346 4.346 4.485 -0.139 RESID 79 (D): C 178.104 178.104 178.520 -0.416 RESID 79 (D): CA 57.088 57.088 56.816 0.272 RESID 79 (D): CB 41.728 41.728 40.669 1.059 RESID 79 (D): H 7.052 7.052 7.719 -0.667 RESID 80 (I): N 119.398 119.398 121.172 -1.774 RESID 80 (I): HA 3.592 3.592 3.571 0.021 RESID 80 (I): C 179.567 179.567 178.129 1.438 RESID 80 (I): CA 64.201 64.201 65.650 -1.450 RESID 80 (I): CB 37.514 37.514 37.809 -0.295 RESID 80 (I): H 7.983 7.983 8.290 -0.307 RESID 81 (L): N 120.930 120.930 118.699 2.231 RESID 81 (L): HA 3.931 3.931 3.995 -0.064 RESID 81 (L): C 178.312 178.312 180.015 -1.703 RESID 81 (L): CA 58.588 58.588 57.678 0.910 RESID 81 (L): CB 41.727 41.727 41.611 0.117 RESID 81 (L): H 8.171 8.171 8.255 -0.084 RESID 82 (E): N 119.314 119.314 119.838 -0.524 RESID 82 (E): HA 3.917 3.917 3.982 -0.065 RESID 82 (E): C 180.151 180.151 178.692 1.459 RESID 82 (E): CA 59.864 59.864 59.203 0.661 RESID 82 (E): CB 29.364 29.364 29.567 -0.203 RESID 82 (E): H 7.984 7.984 7.708 0.276 RESID 83 (M): N 118.669 118.669 119.421 -0.752 RESID 83 (M): HA 4.033 4.033 4.240 -0.207 RESID 83 (M): C 178.488 178.488 178.841 -0.353 RESID 83 (M): CA 59.083 59.083 59.624 -0.541 RESID 83 (M): CB 33.883 33.883 32.739 1.144 RESID 83 (M): H 8.639 8.639 8.483 0.156 RESID 84 (T): N 118.733 118.733 116.370 2.363 RESID 84 (T): HA 3.853 3.853 4.023 -0.170 RESID 84 (T): C 175.659 175.659 176.699 -1.040 RESID 84 (T): CA 68.029 68.029 66.177 1.852 RESID 84 (T): CB 67.595 67.595 68.060 -0.465 RESID 84 (T): H 7.946 7.946 7.918 0.028 RESID 85 (V): N 122.083 122.083 122.145 -0.062 RESID 85 (V): HA 3.311 3.311 3.661 -0.350 RESID 85 (V): C 177.078 177.078 178.076 -0.998 RESID 85 (V): CA 67.381 67.381 66.330 1.051 RESID 85 (V): CB 32.168 32.168 30.783 1.385 RESID 85 (V): H 8.089 8.089 7.647 0.442 RESID 86 (K): N 117.409 117.409 119.149 -1.740 RESID 86 (K): HA 3.835 3.835 3.947 -0.112 RESID 86 (K): C 178.617 178.617 179.299 -0.682 RESID 86 (K): CA 60.014 60.014 59.616 0.398 RESID 86 (K): CB 32.336 32.336 32.156 0.180 RESID 86 (K): H 7.785 7.785 8.610 -0.825 RESID 87 (H): N 118.731 118.731 118.973 -0.242 RESID 87 (H): HA 4.513 4.513 4.434 0.079 RESID 87 (H): C 177.356 177.356 177.407 -0.051 RESID 87 (H): CA 59.368 59.368 59.665 -0.297 RESID 87 (H): CB 32.047 32.047 29.749 2.298 RESID 87 (H): H 8.055 8.055 8.101 -0.046 RESID 88 (L): N 117.189 117.189 121.200 -4.011 RESID 88 (L): C 180.158 180.158 178.414 1.744 RESID 88 (L): CA 57.927 57.927 58.214 -0.287 RESID 88 (L): CB 41.748 41.748 41.368 0.380 RESID 88 (L): H 8.450 8.450 8.360 0.090 RESID 89 (R): N 119.542 119.542 118.796 0.746 RESID 89 (R): HA 3.901 3.901 3.935 -0.034 RESID 89 (R): C 178.875 178.875 178.800 0.075 RESID 89 (R): CA 59.667 59.667 58.624 1.043 RESID 89 (R): CB 29.542 29.542 28.870 0.672 RESID 89 (R): H 8.616 8.616 7.848 0.768 RESID 90 (N): N 118.676 118.676 118.583 0.093 RESID 90 (N): HA 4.478 4.478 4.482 -0.004 RESID 90 (N): C 177.824 177.824 178.498 -0.674 RESID 90 (N): CA 55.393 55.393 55.663 -0.270 RESID 90 (N): CB 37.874 37.874 38.058 -0.184 RESID 90 (N): H 7.935 7.935 7.666 0.269 RESID 91 (L): N 119.885 119.885 120.757 -0.872 RESID 91 (L): HA 4.045 4.045 4.095 -0.050 RESID 91 (L): C 178.707 178.707 179.481 -0.774 RESID 91 (L): CA 56.705 56.705 57.657 -0.952 RESID 91 (L): CB 41.918 41.918 41.813 0.105 RESID 91 (L): H 7.890 7.890 8.601 -0.711 RESID 92 (Q): N 118.288 118.288 118.467 -0.179 RESID 92 (Q): HA 4.149 4.149 4.190 -0.041 RESID 92 (Q): C 176.562 176.562 177.448 -0.886 RESID 92 (Q): CA 57.055 57.055 58.058 -1.003 RESID 92 (Q): CB 28.937 28.937 28.622 0.315 RESID 92 (Q): H 7.683 7.683 8.159 -0.476 RESID 93 (R): N 119.664 119.664 116.647 3.017 RESID 93 (R): HA 4.238 4.238 4.557 -0.319 RESID 93 (R): C 175.928 175.928 176.307 -0.379 RESID 93 (R): CA 56.467 56.467 54.556 1.911 RESID 93 (R): CB 30.459 30.459 29.313 1.146 RESID 93 (R): H 7.786 7.786 7.694 0.092 RESID 94 (A): N 124.562 124.562 123.944 0.618 RESID 94 (A): HA 4.308 4.308 4.422 -0.114 RESID 94 (A): C 176.753 176.753 176.787 -0.034 RESID 94 (A): CA 52.465 52.465 52.165 0.300 RESID 94 (A): CB 19.023 19.023 18.134 0.889 RESID 94 (A): H 8.017 8.017 7.538 0.479 N HA C CA CB H RESID 28 (P): ----- 0.154 -0.567 -1.422 0.417 ----- RESID 29 (K): 2.614 -0.038 1.382 0.459 0.911 0.600 RESID 30 (T): -7.670 0.066 0.570 -1.861 1.908 0.032 RESID 31 (A): -4.398 -0.171 1.151 1.283 0.335 0.505 RESID 32 (S): -5.099 -0.251 0.038 0.426 -0.367 0.164 RESID 33 (E): -2.706 0.109 0.300 -1.247 0.018 -0.507 RESID 34 (H): 3.990 -0.241 -1.041 1.288 -1.981 0.210 RESID 35 (R): -1.809 0.244 -1.003 -3.334 0.351 -0.490 RESID 36 (K): 4.133 -0.085 1.761 1.075 2.969 0.090 RESID 37 (S): -1.050 -0.265 1.260 -0.004 -0.802 0.137 RESID 38 (S): 1.627 -0.189 0.787 0.334 -1.103 0.028 RESID 39 (K): 0.330 -0.377 -0.386 3.723 -1.619 0.529 RESID 40 (P): ----- 0.102 -0.608 -0.938 -0.349 ----- RESID 41 (I): 2.769 0.103 -0.057 -1.965 0.045 0.057 RESID 42 (M): 4.735 0.152 -0.667 -1.086 0.645 0.811 RESID 43 (E): 4.188 0.087 -0.634 -1.117 0.440 0.040 RESID 44 (K): 0.785 -0.067 -0.165 0.394 0.725 0.201 RESID 45 (R): 0.223 0.294 -0.612 -1.697 -0.130 -0.076 RESID 46 (R): 2.417 -0.066 -0.362 0.316 0.115 0.241 RESID 47 (R): -1.012 -0.022 -0.444 -0.854 -0.410 0.050 RESID 48 (A): 0.628 0.154 0.585 -0.307 -0.113 -0.365 RESID 49 (R): -0.153 ----- 0.805 1.367 1.321 0.137 RESID 50 (I): 0.634 0.156 -0.403 -0.560 0.771 -0.428 RESID 51 (N): -0.209 0.024 0.471 -0.587 -0.606 0.320 RESID 52 (E): 0.780 0.136 -0.061 -0.289 -0.483 -0.280 RESID 53 (S): 0.552 ----- -0.211 1.011 ----- 0.257 RESID 54 (L): -0.437 -0.107 0.963 0.251 -0.425 0.348 RESID 55 (S): -0.228 0.066 0.431 -0.298 -0.557 -0.453 RESID 56 (Q): -1.282 -0.084 0.754 0.563 0.545 0.116 RESID 57 (L): -2.275 0.050 -0.841 -0.385 -0.524 0.670 RESID 58 (K): 1.809 ----- -2.228 1.163 0.125 0.297 RESID 59 (T): -4.879 -0.340 -0.376 -0.297 0.148 -0.231 RESID 60 (L): -1.339 -0.063 1.175 0.268 2.212 -0.504 RESID 61 (I): 0.139 0.236 -1.508 -3.550 0.611 0.520 RESID 62 (L): 0.898 -0.103 1.454 0.277 -1.733 0.139 RESID 63 (D): -1.327 0.010 1.718 0.152 -0.346 -0.016 RESID 64 (A): 2.651 -0.180 0.068 -0.016 -1.675 -0.016 RESID 65 (L): 1.220 -0.058 0.415 -0.448 -0.999 -0.170 RESID 66 (K): 2.060 -0.071 0.344 0.340 0.309 0.498 RESID 67 (K): 0.801 0.153 -0.289 -2.737 0.297 -0.030 RESID 68 (D): 7.561 -0.084 1.820 0.532 -1.412 0.522 RESID 69 (S): 0.822 -0.260 -0.172 -0.756 -0.545 -0.046 RESID 70 (S): 0.331 -0.052 -0.359 -1.989 -0.162 -0.610 RESID 71 (R): 2.022 0.023 -2.056 -2.131 0.943 -0.494 RESID 72 (H): 0.680 0.365 -0.585 -3.281 -0.167 0.283 RESID 73 (S): 4.496 -0.137 -0.820 -0.512 0.041 0.363 RESID 74 (K): 1.927 0.044 -0.700 0.155 -0.944 1.260 RESID 75 (L): -0.129 0.260 0.447 -1.468 2.750 -0.025 RESID 76 (E): -2.297 0.189 0.414 -0.654 0.388 -0.009 RESID 77 (K): 0.794 -0.123 -0.584 0.929 0.353 0.125 RESID 78 (A): -1.076 -0.276 0.037 0.640 -0.079 0.591 RESID 79 (D): -5.557 -0.139 -0.416 0.272 1.059 -0.667 RESID 80 (I): -1.774 0.021 1.438 -1.450 -0.295 -0.307 RESID 81 (L): 2.231 -0.064 -1.703 0.910 0.117 -0.084 RESID 82 (E): -0.524 -0.065 1.459 0.661 -0.203 0.276 RESID 83 (M): -0.752 -0.207 -0.353 -0.541 1.144 0.156 RESID 84 (T): 2.363 -0.170 -1.040 1.852 -0.465 0.028 RESID 85 (V): -0.062 -0.350 -0.998 1.051 1.385 0.442 RESID 86 (K): -1.740 -0.112 -0.682 0.398 0.180 -0.825 RESID 87 (H): -0.242 0.079 -0.051 -0.297 2.298 -0.046 RESID 88 (L): -4.011 ----- 1.744 -0.287 0.380 0.090 RESID 89 (R): 0.746 -0.034 0.075 1.043 0.672 0.768 RESID 90 (N): 0.093 -0.004 -0.674 -0.270 -0.184 0.269 RESID 91 (L): -0.872 -0.050 -0.774 -0.952 0.105 -0.711 RESID 92 (Q): -0.179 -0.041 -0.886 -1.003 0.315 -0.476 RESID 93 (R): 3.017 -0.319 -0.379 1.911 1.146 0.092 RESID 94 (A): 0.618 -0.114 -0.034 0.300 0.889 0.479 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 65 Average Difference: -0.194 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 64 Average Difference: 0.026 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 67 Average Difference: 0.028 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 68 Average Difference: 0.296 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 67 Average Difference: -0.186 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 65 Average Difference: -0.075 +/- 0.404 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (K): HA 4.626 4.626 4.524 0.102 RESID 27 (K): CA 54.410 54.410 57.442 -3.032 RESID 27 (K): CB 32.346 32.346 32.040 0.306 RESID 28 (P): HA 4.402 4.402 4.447 -0.045 RESID 28 (P): C 176.815 176.815 176.050 0.765 RESID 28 (P): CA 62.876 62.876 62.947 -0.071 RESID 28 (P): CB 32.162 32.162 30.955 1.207 RESID 29 (K): N 122.449 122.449 123.824 -1.375 RESID 29 (K): HA 4.297 4.297 4.500 -0.203 RESID 29 (K): C 176.961 176.961 176.261 0.700 RESID 29 (K): CA 56.463 56.463 55.452 1.011 RESID 29 (K): CB 32.816 32.816 35.099 -2.284 RESID 29 (K): H 8.586 8.586 7.967 0.619 RESID 30 (T): N 115.695 115.695 118.463 -2.768 RESID 30 (T): HA 4.293 4.293 4.341 -0.048 RESID 30 (T): C 174.354 174.354 174.317 0.037 RESID 30 (T): CA 61.555 61.555 62.783 -1.228 RESID 30 (T): CB 69.949 69.949 68.021 1.928 RESID 30 (T): H 8.219 8.219 8.327 -0.108 RESID 31 (A): N 125.923 125.923 128.910 -2.987 RESID 31 (A): HA 4.312 4.312 4.594 -0.282 RESID 31 (A): C 178.014 178.014 176.739 1.275 RESID 31 (A): CA 52.781 52.781 51.151 1.630 RESID 31 (A): CB 19.125 19.125 20.480 -1.355 RESID 31 (A): H 8.505 8.505 8.187 0.318 RESID 32 (S): N 115.249 115.249 115.927 -0.678 RESID 32 (S): HA 4.338 4.338 4.569 -0.231 RESID 32 (S): C 174.783 174.783 174.071 0.712 RESID 32 (S): CA 58.633 58.633 57.676 0.957 RESID 32 (S): CB 63.475 63.475 64.090 -0.615 RESID 32 (S): H 8.365 8.365 8.328 0.037 RESID 33 (E): N 122.748 122.748 125.278 -2.530 RESID 33 (E): HA 4.205 4.205 4.369 -0.164 RESID 33 (E): C 176.411 176.411 176.480 -0.069 RESID 33 (E): CA 56.678 56.678 56.558 0.120 RESID 33 (E): CB 30.241 30.241 29.317 0.924 RESID 33 (E): H 8.390 8.390 8.820 -0.430 RESID 34 (H): N 120.453 120.453 123.898 -3.445 RESID 34 (H): HA 4.605 4.605 4.306 0.299 RESID 34 (H): C 175.167 175.167 174.234 0.933 RESID 34 (H): CA 56.035 56.035 57.920 -1.885 RESID 34 (H): CB 29.938 29.938 30.503 -0.566 RESID 34 (H): H 8.431 8.431 8.688 -0.257 RESID 35 (R): N 122.797 122.797 119.578 3.219 RESID 35 (R): HA 4.261 4.261 4.513 -0.252 RESID 35 (R): C 176.411 176.411 174.533 1.878 RESID 35 (R): CA 56.306 56.306 55.803 0.503 RESID 35 (R): CB 30.587 30.587 31.759 -1.173 RESID 35 (R): H 8.419 8.419 7.902 0.517 RESID 36 (K): N 122.974 122.974 123.697 -0.723 RESID 36 (K): HA 4.288 4.288 4.849 -0.561 RESID 36 (K): C 176.738 176.738 176.196 0.542 RESID 36 (K): CA 56.514 56.514 55.405 1.109 RESID 36 (K): CB 32.857 32.857 34.198 -1.341 RESID 36 (K): H 8.482 8.482 8.336 0.146 RESID 37 (S): N 117.137 117.137 122.908 -5.771 RESID 37 (S): HA 4.469 4.469 4.715 -0.246 RESID 37 (S): C 174.495 174.495 175.140 -0.645 RESID 37 (S): CA 58.115 58.115 59.774 -1.659 RESID 37 (S): CB 63.627 63.627 64.809 -1.182 RESID 37 (S): H 8.410 8.410 9.912 -1.502 RESID 38 (S): N 118.622 118.622 114.875 3.747 RESID 38 (S): HA 4.467 4.467 4.471 -0.004 RESID 38 (S): C 174.332 174.332 173.523 0.809 RESID 38 (S): CA 58.187 58.187 58.522 -0.335 RESID 38 (S): CB 63.703 63.703 63.852 -0.149 RESID 38 (S): H 8.456 8.456 8.010 0.446 RESID 39 (K): N 124.176 124.176 124.462 -0.286 RESID 39 (K): HA 4.478 4.478 4.865 -0.387 RESID 39 (K): C 174.904 174.904 175.045 -0.141 RESID 39 (K): CA 56.707 56.707 52.779 3.928 RESID 39 (K): CB 31.595 31.595 32.755 -1.160 RESID 39 (K): H 8.489 8.489 8.317 0.172 RESID 40 (P): HA 4.401 4.401 4.293 0.108 RESID 40 (P): C 178.173 178.173 178.559 -0.386 RESID 40 (P): CA 64.315 64.315 65.385 -1.069 RESID 40 (P): CB 31.675 31.675 32.036 -0.361 RESID 41 (I): N 120.414 120.414 117.618 2.796 RESID 41 (I): HA 3.967 3.967 3.944 0.023 RESID 41 (I): C 177.393 177.393 177.371 0.022 RESID 41 (I): CA 62.575 62.575 64.419 -1.844 RESID 41 (I): CB 37.900 37.900 37.792 0.108 RESID 41 (I): H 8.011 8.011 7.843 0.168 RESID 42 (M): N 122.411 122.411 118.178 4.233 RESID 42 (M): HA 4.330 4.330 4.223 0.107 RESID 42 (M): C 178.050 178.050 178.698 -0.648 RESID 42 (M): CA 56.959 56.959 57.636 -0.677 RESID 42 (M): CB 32.024 32.024 31.040 0.984 RESID 42 (M): H 8.335 8.335 8.027 0.308 RESID 43 (E): N 121.832 121.832 118.643 3.189 RESID 43 (E): HA 4.193 4.193 4.031 0.162 RESID 43 (E): C 177.835 177.835 178.707 -0.872 RESID 43 (E): CA 58.157 58.157 59.220 -1.063 RESID 43 (E): CB 29.543 29.543 28.809 0.734 RESID 43 (E): H 8.397 8.397 8.684 -0.286 RESID 44 (K): N 121.347 121.347 120.870 0.477 RESID 44 (K): HA 4.083 4.083 4.065 0.018 RESID 44 (K): C 178.745 178.745 179.111 -0.366 RESID 44 (K): CA 58.846 58.846 59.132 -0.286 RESID 44 (K): CB 32.493 32.493 32.379 0.114 RESID 44 (K): H 8.124 8.124 7.678 0.446 RESID 45 (R): N 120.603 120.603 118.859 1.744 RESID 45 (R): HA 4.247 4.247 3.997 0.250 RESID 45 (R): C 178.025 178.025 178.750 -0.725 RESID 45 (R): CA 58.201 58.201 59.695 -1.494 RESID 45 (R): CB 29.888 29.888 30.089 -0.201 RESID 45 (R): H 8.219 8.219 8.182 0.037 RESID 46 (R): N 121.714 121.714 119.731 1.983 RESID 46 (R): HA 3.908 3.908 4.057 -0.149 RESID 46 (R): C 177.855 177.855 178.242 -0.387 RESID 46 (R): CA 59.726 59.726 59.274 0.452 RESID 46 (R): CB 30.215 30.215 30.218 -0.003 RESID 46 (R): H 8.245 8.245 7.774 0.471 RESID 47 (R): N 118.469 118.469 119.850 -1.381 RESID 47 (R): HA 3.961 3.961 3.974 -0.013 RESID 47 (R): C 177.899 177.899 178.295 -0.396 RESID 47 (R): CA 58.541 58.541 59.456 -0.915 RESID 47 (R): CB 29.704 29.704 30.094 -0.390 RESID 47 (R): H 8.233 8.233 8.480 -0.247 RESID 48 (A): N 121.720 121.720 121.235 0.485 RESID 48 (A): HA 4.205 4.205 3.979 0.226 RESID 48 (A): C 180.284 180.284 179.597 0.687 RESID 48 (A): CA 54.815 54.815 55.278 -0.463 RESID 48 (A): CB 18.025 18.025 18.347 -0.322 RESID 48 (A): H 7.962 7.962 8.233 -0.271 RESID 49 (R): N 119.603 119.603 118.659 0.944 RESID 49 (R): C 179.589 179.589 179.082 0.507 RESID 49 (R): CA 59.291 59.291 59.266 0.026 RESID 49 (R): CB 30.993 30.993 30.146 0.847 RESID 49 (R): H 8.103 8.103 7.649 0.454 RESID 50 (I): N 121.545 121.545 121.874 -0.329 RESID 50 (I): HA 3.662 3.662 3.663 -0.001 RESID 50 (I): C 177.372 177.372 177.975 -0.603 RESID 50 (I): CA 65.302 65.302 65.643 -0.341 RESID 50 (I): CB 38.216 38.216 37.605 0.611 RESID 50 (I): H 8.145 8.145 8.586 -0.441 RESID 51 (N): N 117.894 117.894 118.351 -0.457 RESID 51 (N): HA 4.407 4.407 4.392 0.015 RESID 51 (N): C 178.725 178.725 178.150 0.575 RESID 51 (N): CA 56.205 56.205 56.733 -0.528 RESID 51 (N): CB 37.594 37.594 38.318 -0.724 RESID 51 (N): H 8.431 8.431 8.293 0.138 RESID 52 (E): N 121.612 121.612 120.021 1.591 RESID 52 (E): HA 4.205 4.205 4.100 0.105 RESID 52 (E): C 179.243 179.243 179.186 0.057 RESID 52 (E): CA 59.291 59.291 59.224 0.067 RESID 52 (E): CB 29.101 29.101 29.223 -0.122 RESID 52 (E): H 8.299 8.299 8.661 -0.362 RESID 53 (S): N 116.604 116.604 115.783 0.821 RESID 53 (S): C 176.283 176.283 176.781 -0.498 RESID 53 (S): CA 63.032 63.032 61.786 1.246 RESID 53 (S): H 8.254 8.254 8.343 -0.089 RESID 54 (L): N 121.925 121.925 123.259 -1.334 RESID 54 (L): HA 3.962 3.962 4.021 -0.059 RESID 54 (L): C 178.897 178.897 178.524 0.373 RESID 54 (L): CA 58.116 58.116 58.193 -0.077 RESID 54 (L): CB 41.576 41.576 41.914 -0.338 RESID 54 (L): H 8.693 8.693 8.440 0.253 RESID 55 (S): N 114.515 114.515 114.637 -0.122 RESID 55 (S): HA 4.181 4.181 4.084 0.097 RESID 55 (S): C 177.381 177.381 176.448 0.933 RESID 55 (S): CA 61.568 61.568 62.923 -1.355 RESID 55 (S): CB 62.527 62.527 63.125 -0.598 RESID 55 (S): H 7.823 7.823 8.341 -0.518 RESID 56 (Q): N 120.605 120.605 122.066 -1.461 RESID 56 (Q): HA 4.087 4.087 4.126 -0.039 RESID 56 (Q): C 178.904 178.904 177.953 0.951 RESID 56 (Q): CA 58.679 58.679 58.444 0.235 RESID 56 (Q): CB 28.669 28.669 28.346 0.323 RESID 56 (Q): H 7.886 7.886 7.986 -0.100 RESID 57 (L): N 120.488 120.488 122.733 -2.245 RESID 57 (L): HA 3.953 3.953 3.905 0.048 RESID 57 (L): C 177.406 177.406 178.347 -0.941 RESID 57 (L): CA 57.957 57.957 58.389 -0.432 RESID 57 (L): CB 41.486 41.486 42.048 -0.562 RESID 57 (L): H 8.845 8.845 8.392 0.453 RESID 58 (K): N 118.053 118.053 116.606 1.447 RESID 58 (K): C 176.891 176.891 178.998 -2.107 RESID 58 (K): CA 60.535 60.535 59.421 1.114 RESID 58 (K): CB 31.903 31.903 31.805 0.098 RESID 58 (K): H 8.145 8.145 8.326 -0.181 RESID 59 (T): N 112.948 112.948 117.954 -5.006 RESID 59 (T): HA 3.812 3.812 4.146 -0.334 RESID 59 (T): C 176.273 176.273 176.671 -0.398 RESID 59 (T): CA 66.367 66.367 67.088 -0.721 RESID 59 (T): CB 68.902 68.902 68.712 0.190 RESID 59 (T): H 7.393 7.393 7.622 -0.229 RESID 60 (L): N 120.435 120.435 121.291 -0.856 RESID 60 (L): HA 4.066 4.066 4.116 -0.050 RESID 60 (L): C 179.994 179.994 178.970 1.024 RESID 60 (L): CA 58.096 58.096 57.599 0.497 RESID 60 (L): CB 43.107 43.107 40.963 2.144 RESID 60 (L): H 8.005 8.005 8.328 -0.323 RESID 61 (I): N 120.041 120.041 120.055 -0.014 RESID 61 (I): HA 3.934 3.934 3.656 0.278 RESID 61 (I): C 176.957 176.957 178.037 -1.080 RESID 61 (I): CA 60.979 60.979 64.057 -3.078 RESID 61 (I): CB 37.229 37.229 37.045 0.184 RESID 61 (I): H 8.847 8.847 8.578 0.269 RESID 62 (L): N 121.236 121.236 120.909 0.327 RESID 62 (L): HA 3.909 3.909 3.924 -0.015 RESID 62 (L): C 179.562 179.562 178.852 0.710 RESID 62 (L): CA 58.035 58.035 57.586 0.449 RESID 62 (L): CB 40.219 40.219 40.421 -0.202 RESID 62 (L): H 7.944 7.944 8.183 -0.239 RESID 63 (D): N 117.983 117.983 118.605 -0.622 RESID 63 (D): HA 4.458 4.458 4.365 0.093 RESID 63 (D): C 178.858 178.858 176.657 2.201 RESID 63 (D): CA 56.964 56.964 56.892 0.072 RESID 63 (D): CB 40.822 40.822 40.997 -0.175 RESID 63 (D): H 7.844 7.844 7.864 -0.020 RESID 64 (A): N 122.425 122.425 119.590 2.835 RESID 64 (A): HA 4.086 4.086 4.247 -0.161 RESID 64 (A): C 179.354 179.354 179.039 0.315 RESID 64 (A): CA 54.396 54.396 54.115 0.280 RESID 64 (A): CB 17.785 17.785 19.172 -1.387 RESID 64 (A): H 7.869 7.869 7.360 0.509 RESID 65 (L): N 116.489 116.489 116.367 0.122 RESID 65 (L): HA 4.222 4.222 4.151 0.071 RESID 65 (L): C 176.661 176.661 176.736 -0.075 RESID 65 (L): CA 54.642 54.642 55.332 -0.690 RESID 65 (L): CB 41.957 41.957 42.887 -0.930 RESID 65 (L): H 7.669 7.669 7.578 0.091 RESID 66 (K): N 118.229 118.229 117.386 0.843 RESID 66 (K): HA 4.058 4.058 3.960 0.098 RESID 66 (K): C 176.651 176.651 175.929 0.722 RESID 66 (K): CA 57.100 57.100 57.215 -0.115 RESID 66 (K): CB 30.249 30.249 29.218 1.031 RESID 66 (K): H 7.806 7.806 8.162 -0.356 RESID 67 (K): N 119.380 119.380 119.336 0.044 RESID 67 (K): HA 4.278 4.278 4.161 0.117 RESID 67 (K): C 176.163 176.163 176.278 -0.115 RESID 67 (K): CA 55.658 55.658 57.840 -2.182 RESID 67 (K): CB 33.462 33.462 33.291 0.171 RESID 67 (K): H 8.249 8.249 8.119 0.130 RESID 68 (D): N 120.812 120.812 114.548 6.264 RESID 68 (D): HA 4.601 4.601 4.628 -0.027 RESID 68 (D): C 177.001 177.001 175.116 1.885 RESID 68 (D): CA 54.192 54.192 53.846 0.346 RESID 68 (D): CB 41.383 41.383 42.950 -1.567 RESID 68 (D): H 8.350 8.350 7.591 0.759 RESID 69 (S): N 119.061 119.061 118.052 1.009 RESID 69 (S): HA 4.199 4.199 4.492 -0.293 RESID 69 (S): C 175.643 175.643 176.057 -0.414 RESID 69 (S): CA 59.636 59.636 60.153 -0.516 RESID 69 (S): CB 63.237 63.237 63.802 -0.565 RESID 69 (S): H 8.608 8.608 8.638 -0.030 RESID 70 (S): N 118.325 118.325 117.626 0.699 RESID 70 (S): HA 4.335 4.335 4.288 0.047 RESID 70 (S): C 175.275 175.275 176.386 -1.111 RESID 70 (S): CA 59.700 59.700 61.956 -2.256 RESID 70 (S): CB 63.243 63.243 63.274 -0.031 RESID 70 (S): H 8.514 8.514 9.177 -0.663 RESID 71 (R): N 121.317 121.317 118.483 2.834 RESID 71 (R): HA 4.231 4.231 4.203 0.028 RESID 71 (R): C 176.223 176.223 176.799 -0.576 RESID 71 (R): CA 56.368 56.368 57.435 -1.067 RESID 71 (R): CB 30.148 30.148 28.973 1.175 RESID 71 (R): H 7.965 7.965 7.848 0.117 RESID 72 (H): N 118.894 118.894 116.180 2.714 RESID 72 (H): HA 4.663 4.663 4.492 0.171 RESID 72 (H): C 175.122 175.122 175.214 -0.092 RESID 72 (H): CA 55.935 55.935 57.052 -1.117 RESID 72 (H): CB 29.974 29.974 30.311 -0.337 RESID 72 (H): H 8.036 8.036 7.659 0.377 RESID 73 (S): N 116.302 116.302 113.938 2.364 RESID 73 (S): HA 4.313 4.313 4.380 -0.067 RESID 73 (S): C 174.559 174.559 174.225 0.334 RESID 73 (S): CA 59.297 59.297 59.294 0.003 RESID 73 (S): CB 63.522 63.522 64.053 -0.531 RESID 73 (S): H 8.029 8.029 7.671 0.358 RESID 74 (K): N 122.545 122.545 121.954 0.591 RESID 74 (K): HA 4.336 4.336 4.508 -0.172 RESID 74 (K): C 175.929 175.929 174.726 1.203 RESID 74 (K): CA 55.918 55.918 55.194 0.724 RESID 74 (K): CB 32.143 32.143 32.239 -0.096 RESID 74 (K): H 8.394 8.394 7.355 1.039 RESID 75 (L): N 123.393 123.393 123.971 -0.578 RESID 75 (L): HA 4.402 4.402 4.577 -0.175 RESID 75 (L): C 176.575 176.575 175.976 0.599 RESID 75 (L): CA 54.697 54.697 53.645 1.052 RESID 75 (L): CB 43.481 43.481 43.828 -0.347 RESID 75 (L): H 7.943 7.943 8.099 -0.156 RESID 76 (E): N 123.357 123.357 124.762 -1.405 RESID 76 (E): HA 4.551 4.551 4.459 0.092 RESID 76 (E): C 177.445 177.445 177.269 0.176 RESID 76 (E): CA 54.962 54.962 55.419 -0.457 RESID 76 (E): CB 31.245 31.245 30.753 0.492 RESID 76 (E): H 9.136 9.136 8.570 0.566 RESID 77 (K): N 122.655 122.655 124.894 -2.239 RESID 77 (K): HA 3.830 3.830 3.859 -0.029 RESID 77 (K): C 177.908 177.908 178.215 -0.307 RESID 77 (K): CA 61.105 61.105 60.166 0.938 RESID 77 (K): CB 32.423 32.423 32.402 0.021 RESID 77 (K): H 8.858 8.858 8.902 -0.044 RESID 78 (A): N 118.008 118.008 118.763 -0.755 RESID 78 (A): HA 3.892 3.892 4.173 -0.281 RESID 78 (A): C 179.758 179.758 179.684 0.074 RESID 78 (A): CA 55.456 55.456 54.778 0.679 RESID 78 (A): CB 17.839 17.839 17.961 -0.122 RESID 78 (A): H 9.131 9.131 8.399 0.732 RESID 79 (D): N 114.744 114.744 119.277 -4.533 RESID 79 (D): HA 4.346 4.346 4.565 -0.219 RESID 79 (D): C 178.104 178.104 178.450 -0.346 RESID 79 (D): CA 57.088 57.088 56.379 0.709 RESID 79 (D): CB 41.728 41.728 40.874 0.854 RESID 79 (D): H 7.052 7.052 7.747 -0.695 RESID 80 (I): N 119.398 119.398 121.176 -1.778 RESID 80 (I): HA 3.592 3.592 3.626 -0.034 RESID 80 (I): C 179.567 179.567 178.116 1.451 RESID 80 (I): CA 64.201 64.201 65.576 -1.375 RESID 80 (I): CB 37.514 37.514 38.106 -0.592 RESID 80 (I): H 7.983 7.983 8.080 -0.097 RESID 81 (L): N 120.930 120.930 119.787 1.143 RESID 81 (L): HA 3.931 3.931 3.822 0.109 RESID 81 (L): C 178.312 178.312 178.859 -0.547 RESID 81 (L): CA 58.588 58.588 58.429 0.159 RESID 81 (L): CB 41.727 41.727 41.231 0.496 RESID 81 (L): H 8.171 8.171 8.320 -0.149 RESID 82 (E): N 119.314 119.314 119.031 0.283 RESID 82 (E): HA 3.917 3.917 3.939 -0.022 RESID 82 (E): C 180.151 180.151 178.903 1.248 RESID 82 (E): CA 59.864 59.864 59.362 0.502 RESID 82 (E): CB 29.364 29.364 29.490 -0.126 RESID 82 (E): H 7.984 7.984 7.866 0.118 RESID 83 (M): N 118.669 118.669 119.389 -0.720 RESID 83 (M): HA 4.033 4.033 4.158 -0.125 RESID 83 (M): C 178.488 178.488 178.409 0.079 RESID 83 (M): CA 59.083 59.083 59.472 -0.389 RESID 83 (M): CB 33.883 33.883 32.619 1.264 RESID 83 (M): H 8.639 8.639 7.668 0.971 RESID 84 (T): N 118.733 118.733 117.168 1.565 RESID 84 (T): HA 3.853 3.853 4.023 -0.170 RESID 84 (T): C 175.659 175.659 176.701 -1.042 RESID 84 (T): CA 68.029 68.029 67.114 0.915 RESID 84 (T): CB 67.595 67.595 68.898 -1.303 RESID 84 (T): H 7.946 7.946 7.879 0.067 RESID 85 (V): N 122.083 122.083 122.031 0.052 RESID 85 (V): HA 3.311 3.311 3.594 -0.283 RESID 85 (V): C 177.078 177.078 177.567 -0.489 RESID 85 (V): CA 67.381 67.381 66.763 0.618 RESID 85 (V): CB 32.168 32.168 31.437 0.731 RESID 85 (V): H 8.089 8.089 8.225 -0.136 RESID 86 (K): N 117.409 117.409 118.782 -1.373 RESID 86 (K): HA 3.835 3.835 3.979 -0.144 RESID 86 (K): C 178.617 178.617 178.842 -0.225 RESID 86 (K): CA 60.014 60.014 59.758 0.256 RESID 86 (K): CB 32.336 32.336 32.105 0.231 RESID 86 (K): H 7.785 7.785 8.501 -0.716 RESID 87 (H): N 118.731 118.731 119.804 -1.073 RESID 87 (H): HA 4.513 4.513 4.383 0.130 RESID 87 (H): C 177.356 177.356 177.229 0.127 RESID 87 (H): CA 59.368 59.368 58.709 0.659 RESID 87 (H): CB 32.047 32.047 30.654 1.393 RESID 87 (H): H 8.055 8.055 8.058 -0.003 RESID 88 (L): N 117.189 117.189 121.487 -4.298 RESID 88 (L): C 180.158 180.158 178.716 1.442 RESID 88 (L): CA 57.927 57.927 57.974 -0.048 RESID 88 (L): CB 41.748 41.748 41.555 0.193 RESID 88 (L): H 8.450 8.450 7.952 0.498 RESID 89 (R): N 119.542 119.542 119.190 0.352 RESID 89 (R): HA 3.901 3.901 3.885 0.016 RESID 89 (R): C 178.875 178.875 178.829 0.046 RESID 89 (R): CA 59.667 59.667 59.251 0.416 RESID 89 (R): CB 29.542 29.542 29.412 0.130 RESID 89 (R): H 8.616 8.616 8.017 0.599 RESID 90 (N): N 118.676 118.676 118.320 0.356 RESID 90 (N): HA 4.478 4.478 4.448 0.030 RESID 90 (N): C 177.824 177.824 178.355 -0.531 RESID 90 (N): CA 55.393 55.393 55.831 -0.438 RESID 90 (N): CB 37.874 37.874 38.154 -0.280 RESID 90 (N): H 7.935 7.935 7.801 0.134 RESID 91 (L): N 119.885 119.885 120.359 -0.474 RESID 91 (L): HA 4.045 4.045 3.920 0.125 RESID 91 (L): C 178.707 178.707 179.108 -0.401 RESID 91 (L): CA 56.705 56.705 57.636 -0.930 RESID 91 (L): CB 41.918 41.918 41.367 0.551 RESID 91 (L): H 7.890 7.890 8.410 -0.520 RESID 92 (Q): N 118.288 118.288 117.047 1.241 RESID 92 (Q): HA 4.149 4.149 4.128 0.021 RESID 92 (Q): C 176.562 176.562 177.226 -0.664 RESID 92 (Q): CA 57.055 57.055 58.091 -1.036 RESID 92 (Q): CB 28.937 28.937 28.627 0.310 RESID 92 (Q): H 7.683 7.683 8.146 -0.463 RESID 93 (R): N 119.664 119.664 114.693 4.971 RESID 93 (R): HA 4.238 4.238 4.532 -0.294 RESID 93 (R): C 175.928 175.928 176.461 -0.533 RESID 93 (R): CA 56.467 56.467 55.669 0.798 RESID 93 (R): CB 30.459 30.459 29.889 0.570 RESID 93 (R): H 7.786 7.786 7.504 0.282 RESID 94 (A): N 124.562 124.562 123.343 1.219 RESID 94 (A): HA 4.308 4.308 4.267 0.041 RESID 94 (A): C 176.753 176.753 176.744 0.009 RESID 94 (A): CA 52.465 52.465 52.908 -0.443 RESID 94 (A): CB 19.023 19.023 18.669 0.354 RESID 94 (A): H 8.017 8.017 7.444 0.573 N HA C CA CB H RESID 28 (P): ----- -0.045 0.765 -0.071 1.207 ----- RESID 29 (K): -1.375 -0.203 0.700 1.011 -2.284 0.619 RESID 30 (T): -2.768 -0.048 0.037 -1.228 1.928 -0.108 RESID 31 (A): -2.987 -0.282 1.275 1.630 -1.355 0.318 RESID 32 (S): -0.678 -0.231 0.712 0.957 -0.615 0.037 RESID 33 (E): -2.530 -0.164 -0.069 0.120 0.924 -0.430 RESID 34 (H): -3.445 0.299 0.933 -1.885 -0.566 -0.257 RESID 35 (R): 3.219 -0.252 1.878 0.503 -1.173 0.517 RESID 36 (K): -0.723 -0.561 0.542 1.109 -1.341 0.146 RESID 37 (S): -5.771 -0.246 -0.645 -1.659 -1.182 -1.502 RESID 38 (S): 3.747 -0.004 0.809 -0.335 -0.149 0.446 RESID 39 (K): -0.286 -0.387 -0.141 3.928 -1.160 0.172 RESID 40 (P): ----- 0.108 -0.386 -1.069 -0.361 ----- RESID 41 (I): 2.796 0.023 0.022 -1.844 0.108 0.168 RESID 42 (M): 4.233 0.107 -0.648 -0.677 0.984 0.308 RESID 43 (E): 3.189 0.162 -0.872 -1.063 0.734 -0.286 RESID 44 (K): 0.477 0.018 -0.366 -0.286 0.114 0.446 RESID 45 (R): 1.744 0.250 -0.725 -1.494 -0.201 0.037 RESID 46 (R): 1.983 -0.149 -0.387 0.452 -0.003 0.471 RESID 47 (R): -1.381 -0.013 -0.396 -0.915 -0.390 -0.247 RESID 48 (A): 0.485 0.226 0.687 -0.463 -0.322 -0.271 RESID 49 (R): 0.944 ----- 0.507 0.026 0.847 0.454 RESID 50 (I): -0.329 -0.001 -0.603 -0.341 0.611 -0.441 RESID 51 (N): -0.457 0.015 0.575 -0.528 -0.724 0.138 RESID 52 (E): 1.591 0.105 0.057 0.067 -0.122 -0.362 RESID 53 (S): 0.821 ----- -0.498 1.246 ----- -0.089 RESID 54 (L): -1.334 -0.059 0.373 -0.077 -0.338 0.253 RESID 55 (S): -0.122 0.097 0.933 -1.355 -0.598 -0.518 RESID 56 (Q): -1.461 -0.039 0.951 0.235 0.323 -0.100 RESID 57 (L): -2.245 0.048 -0.941 -0.432 -0.562 0.453 RESID 58 (K): 1.447 ----- -2.107 1.114 0.098 -0.181 RESID 59 (T): -5.006 -0.334 -0.398 -0.721 0.190 -0.229 RESID 60 (L): -0.856 -0.050 1.024 0.497 2.144 -0.323 RESID 61 (I): -0.014 0.278 -1.080 -3.078 0.184 0.269 RESID 62 (L): 0.327 -0.015 0.710 0.449 -0.202 -0.239 RESID 63 (D): -0.622 0.093 2.201 0.072 -0.175 -0.020 RESID 64 (A): 2.835 -0.161 0.315 0.280 -1.387 0.509 RESID 65 (L): 0.122 0.071 -0.075 -0.690 -0.930 0.091 RESID 66 (K): 0.843 0.098 0.722 -0.115 1.031 -0.356 RESID 67 (K): 0.044 0.117 -0.115 -2.182 0.171 0.130 RESID 68 (D): 6.264 -0.027 1.885 0.346 -1.567 0.759 RESID 69 (S): 1.009 -0.293 -0.414 -0.516 -0.565 -0.030 RESID 70 (S): 0.699 0.047 -1.111 -2.256 -0.031 -0.663 RESID 71 (R): 2.834 0.028 -0.576 -1.067 1.175 0.117 RESID 72 (H): 2.714 0.171 -0.092 -1.117 -0.337 0.377 RESID 73 (S): 2.364 -0.067 0.334 0.003 -0.531 0.358 RESID 74 (K): 0.591 -0.172 1.203 0.724 -0.096 1.039 RESID 75 (L): -0.578 -0.175 0.599 1.052 -0.347 -0.156 RESID 76 (E): -1.405 0.092 0.176 -0.457 0.492 0.566 RESID 77 (K): -2.239 -0.029 -0.307 0.938 0.021 -0.044 RESID 78 (A): -0.755 -0.281 0.074 0.679 -0.122 0.732 RESID 79 (D): -4.533 -0.219 -0.346 0.709 0.854 -0.695 RESID 80 (I): -1.778 -0.034 1.451 -1.375 -0.592 -0.097 RESID 81 (L): 1.143 0.109 -0.547 0.159 0.496 -0.149 RESID 82 (E): 0.283 -0.022 1.248 0.502 -0.126 0.118 RESID 83 (M): -0.720 -0.125 0.079 -0.389 1.264 0.971 RESID 84 (T): 1.565 -0.170 -1.042 0.915 -1.303 0.067 RESID 85 (V): 0.052 -0.283 -0.489 0.618 0.731 -0.136 RESID 86 (K): -1.373 -0.144 -0.225 0.256 0.231 -0.716 RESID 87 (H): -1.073 0.130 0.127 0.659 1.393 -0.003 RESID 88 (L): -4.298 ----- 1.442 -0.048 0.193 0.498 RESID 89 (R): 0.352 0.016 0.046 0.416 0.130 0.599 RESID 90 (N): 0.356 0.030 -0.531 -0.438 -0.280 0.134 RESID 91 (L): -0.474 0.125 -0.401 -0.930 0.551 -0.520 RESID 92 (Q): 1.241 0.021 -0.664 -1.036 0.310 -0.463 RESID 93 (R): 4.971 -0.294 -0.533 0.798 0.570 0.282 RESID 94 (A): 1.219 0.041 0.009 -0.443 0.354 0.573 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 65 Average Difference: -0.075 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 64 Average Difference: 0.040 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 67 Average Difference: -0.114 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 68 Average Difference: 0.193 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 67 Average Difference: 0.020 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 65 Average Difference: -0.054 +/- 0.446 ppm