For BMRB entry 19362: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.565 0.066 RESID -3 (H): C 174.845 174.845 174.628 0.217 RESID -3 (H): CA 56.103 56.103 55.527 0.576 RESID -3 (H): CB 29.948 29.948 29.358 0.590 RESID -2 (M): N 121.300 121.300 123.124 -1.824 RESID -2 (M): HA 4.386 4.386 4.636 -0.250 RESID -2 (M): C 175.874 175.874 175.643 0.231 RESID -2 (M): CA 55.898 55.898 54.799 1.099 RESID -2 (M): CB 33.203 33.203 34.450 -1.247 RESID -2 (M): H 8.297 8.297 8.155 0.142 RESID -1 (A): N 124.904 124.904 123.419 1.485 RESID -1 (A): HA 4.285 4.285 4.698 -0.413 RESID -1 (A): C 177.793 177.793 175.740 2.053 RESID -1 (A): CA 53.001 53.001 51.629 1.372 RESID -1 (A): CB 19.357 19.357 19.459 -0.102 RESID -1 (A): H 8.311 8.311 8.292 0.019 RESID 313 (R): N 121.930 121.930 123.166 -1.236 RESID 313 (R): HA 4.244 4.244 4.260 -0.016 RESID 313 (R): C 176.677 176.677 177.654 -0.977 RESID 313 (R): CA 57.250 57.250 58.639 -1.389 RESID 313 (R): CB 30.578 30.578 30.366 0.212 RESID 313 (R): H 8.234 8.234 8.796 -0.562 RESID 314 (Q): N 120.172 120.172 118.527 1.645 RESID 314 (Q): HA 4.149 4.149 4.122 0.027 RESID 314 (Q): C 176.188 176.188 178.164 -1.976 RESID 314 (Q): CA 57.285 57.285 59.133 -1.848 RESID 314 (Q): CB 29.197 29.197 28.140 1.058 RESID 314 (Q): H 8.194 8.194 8.554 -0.360 RESID 315 (K): N 120.875 120.875 121.053 -0.178 RESID 315 (K): HA 4.176 4.176 4.367 -0.191 RESID 315 (K): C 176.868 176.868 178.858 -1.990 RESID 315 (K): CA 57.175 57.175 58.107 -0.932 RESID 315 (K): CB 32.980 32.980 31.809 1.171 RESID 315 (K): H 8.041 8.041 7.824 0.217 RESID 316 (Y): N 119.630 119.630 119.190 0.440 RESID 316 (Y): HA 4.488 4.488 4.133 0.355 RESID 316 (Y): C 176.607 176.607 178.031 -1.424 RESID 316 (Y): CA 58.849 58.849 61.774 -2.925 RESID 316 (Y): CB 38.701 38.701 37.732 0.969 RESID 316 (Y): H 8.051 8.051 7.808 0.243 RESID 317 (A): N 123.747 123.747 121.673 2.074 RESID 317 (A): HA 4.196 4.196 3.982 0.214 RESID 317 (A): C 179.032 179.032 179.828 -0.796 RESID 317 (A): CA 54.309 54.309 55.395 -1.085 RESID 317 (A): CB 18.668 18.668 18.005 0.663 RESID 317 (A): H 8.319 8.319 8.483 -0.164 RESID 318 (E): N 118.341 118.341 119.031 -0.690 RESID 318 (E): HA 3.965 3.965 3.943 0.022 RESID 318 (E): C 178.247 178.247 179.303 -1.056 RESID 318 (E): CA 59.706 59.706 59.745 -0.039 RESID 318 (E): CB 29.592 29.592 29.539 0.053 RESID 318 (E): H 8.581 8.581 8.281 0.300 RESID 319 (E): N 118.808 118.808 118.841 -0.033 RESID 319 (E): HA 4.060 4.060 4.043 0.017 RESID 319 (E): C 178.875 178.875 179.528 -0.653 RESID 319 (E): CA 59.681 59.681 59.301 0.380 RESID 319 (E): CB 29.673 29.673 29.154 0.519 RESID 319 (E): H 8.301 8.301 8.671 -0.370 RESID 320 (E): N 119.996 119.996 119.711 0.285 RESID 320 (E): HA 4.040 4.040 4.136 -0.096 RESID 320 (E): C 178.509 178.509 179.018 -0.509 RESID 320 (E): CA 59.528 59.528 58.757 0.771 RESID 320 (E): CB 29.564 29.564 29.797 -0.233 RESID 320 (E): H 8.144 8.144 8.338 -0.194 RESID 321 (L): N 119.147 119.147 122.188 -3.041 RESID 321 (L): HA 4.115 4.115 3.954 0.161 RESID 321 (L): C 178.683 178.683 178.646 0.037 RESID 321 (L): CA 57.986 57.986 58.424 -0.438 RESID 321 (L): CB 41.942 41.942 41.638 0.305 RESID 321 (L): H 8.018 8.018 8.457 -0.439 RESID 322 (E): N 119.055 119.055 117.559 1.496 RESID 322 (E): HA 4.040 4.040 3.959 0.081 RESID 322 (E): C 179.032 179.032 179.005 0.027 RESID 322 (E): CA 59.595 59.595 59.750 -0.155 RESID 322 (E): CB 29.122 29.122 28.979 0.143 RESID 322 (E): H 8.082 8.082 8.408 -0.326 RESID 323 (Q): N 118.092 118.092 119.533 -1.441 RESID 323 (Q): HA 4.047 4.047 4.101 -0.054 RESID 323 (Q): C 179.154 179.154 178.637 0.517 RESID 323 (Q): CA 59.318 59.318 58.721 0.597 RESID 323 (Q): CB 28.449 28.449 28.216 0.233 RESID 323 (Q): H 7.841 7.841 8.045 -0.204 RESID 324 (V): N 121.608 121.608 117.966 3.642 RESID 324 (V): HA 3.625 3.625 3.673 -0.048 RESID 324 (V): C 177.497 177.497 177.762 -0.265 RESID 324 (V): CA 66.727 66.727 66.177 0.550 RESID 324 (V): CB 31.670 31.670 31.052 0.618 RESID 324 (V): H 7.997 7.997 8.522 -0.525 RESID 325 (R): N 119.044 119.044 119.594 -0.550 RESID 325 (R): HA 3.904 3.904 4.081 -0.177 RESID 325 (R): C 178.317 178.317 178.530 -0.213 RESID 325 (R): CA 60.599 60.599 59.395 1.204 RESID 325 (R): CB 30.212 30.212 29.642 0.570 RESID 325 (R): H 8.372 8.372 7.950 0.422 RESID 326 (E): N 118.063 118.063 119.955 -1.892 RESID 326 (E): HA 4.094 4.094 4.094 -0.000 RESID 326 (E): C 178.613 178.613 178.991 -0.378 RESID 326 (E): CA 59.313 59.313 58.779 0.534 RESID 326 (E): CB 29.274 29.274 29.195 0.079 RESID 326 (E): H 8.076 8.076 8.687 -0.611 RESID 327 (A): N 123.324 123.324 123.340 -0.016 RESID 327 (A): HA 4.090 4.090 4.158 -0.068 RESID 327 (A): C 180.969 180.969 179.934 1.035 RESID 327 (A): CA 55.584 55.584 55.147 0.437 RESID 327 (A): CB 17.696 17.696 18.234 -0.538 RESID 327 (A): H 8.004 8.004 8.306 -0.302 RESID 328 (L): N 119.249 119.249 119.855 -0.606 RESID 328 (L): HA 4.135 4.135 4.075 0.060 RESID 328 (L): C 179.643 179.643 179.221 0.422 RESID 328 (L): CA 58.193 58.193 57.916 0.277 RESID 328 (L): CB 41.725 41.725 41.043 0.682 RESID 328 (L): H 8.553 8.553 8.079 0.475 RESID 329 (R): N 120.249 120.249 118.220 2.029 RESID 329 (R): HA 4.121 4.121 4.515 -0.394 RESID 329 (R): C 179.503 179.503 179.136 0.367 RESID 329 (R): CA 59.723 59.723 59.186 0.537 RESID 329 (R): CB 30.282 30.282 29.963 0.319 RESID 329 (R): H 8.279 8.279 8.128 0.151 RESID 330 (K): N 119.850 119.850 120.513 -0.663 RESID 330 (K): HA 3.953 3.953 4.037 -0.084 RESID 330 (K): C 179.032 179.032 178.408 0.624 RESID 330 (K): CA 59.822 59.822 59.114 0.708 RESID 330 (K): CB 32.437 32.437 32.115 0.322 RESID 330 (K): H 8.084 8.084 8.471 -0.387 RESID 331 (A): N 122.296 122.296 120.904 1.392 RESID 331 (A): HA 4.072 4.072 4.158 -0.086 RESID 331 (A): C 179.276 179.276 180.110 -0.834 RESID 331 (A): CA 55.218 55.218 55.243 -0.025 RESID 331 (A): CB 17.969 17.969 18.434 -0.465 RESID 331 (A): H 8.156 8.156 8.109 0.047 RESID 332 (E): N 118.063 118.063 119.059 -0.996 RESID 332 (E): HA 3.527 3.527 4.115 -0.588 RESID 332 (E): C 178.142 178.142 179.318 -1.176 RESID 332 (E): CA 59.750 59.750 59.647 0.103 RESID 332 (E): CB 29.014 29.014 29.421 -0.406 RESID 332 (E): H 8.311 8.311 8.154 0.157 RESID 333 (K): N 117.403 117.403 118.778 -1.375 RESID 333 (K): HA 4.006 4.006 4.337 -0.331 RESID 333 (K): C 179.660 179.660 179.473 0.187 RESID 333 (K): CA 58.480 58.480 58.872 -0.392 RESID 333 (K): CB 31.946 31.946 32.143 -0.197 RESID 333 (K): H 7.694 7.694 8.218 -0.524 RESID 334 (E): N 120.483 120.483 120.683 -0.200 RESID 334 (E): HA 4.050 4.050 4.100 -0.050 RESID 334 (E): C 179.102 179.102 178.847 0.255 RESID 334 (E): CA 59.175 59.175 59.196 -0.021 RESID 334 (E): CB 29.152 29.152 29.107 0.045 RESID 334 (E): H 7.911 7.911 8.088 -0.177 RESID 335 (L): N 120.905 120.905 120.764 0.141 RESID 335 (L): HA 3.902 3.902 4.249 -0.347 RESID 335 (L): C 179.311 179.311 178.920 0.391 RESID 335 (L): CA 58.231 58.231 58.514 -0.284 RESID 335 (L): CB 41.680 41.680 41.943 -0.263 RESID 335 (L): H 8.179 8.179 8.182 -0.003 RESID 336 (E): N 117.321 117.321 118.967 -1.646 RESID 336 (E): HA 3.909 3.909 4.238 -0.329 RESID 336 (E): C 178.369 178.369 179.873 -1.504 RESID 336 (E): CA 58.703 58.703 58.997 -0.294 RESID 336 (E): CB 29.667 29.667 29.069 0.598 RESID 336 (E): H 8.133 8.133 8.734 -0.601 RESID 337 (S): N 112.613 112.613 115.673 -3.060 RESID 337 (S): HA 4.247 4.247 4.322 -0.075 RESID 337 (S): C 174.792 174.792 175.686 -0.894 RESID 337 (S): CA 59.939 59.939 61.226 -1.287 RESID 337 (S): CB 63.686 63.686 63.276 0.410 RESID 337 (S): H 7.784 7.784 8.303 -0.519 RESID 338 (H): N 118.649 118.649 120.494 -1.845 RESID 338 (H): HA 4.672 4.672 4.733 -0.061 RESID 338 (H): C 174.827 174.827 177.178 -2.351 RESID 338 (H): CA 55.514 55.514 58.435 -2.921 RESID 338 (H): CB 28.796 28.796 30.525 -1.729 RESID 338 (H): H 7.827 7.827 8.196 -0.369 RESID 339 (S): N 115.440 115.440 116.540 -1.100 RESID 339 (S): HA 4.269 4.269 4.220 0.049 RESID 339 (S): C 175.159 175.159 175.743 -0.584 RESID 339 (S): CA 60.454 60.454 60.574 -0.120 RESID 339 (S): CB 63.508 63.508 62.043 1.465 RESID 339 (S): H 7.950 7.950 8.470 -0.520 RESID 340 (S): N 115.411 115.411 116.974 -1.563 RESID 340 (S): HA 4.334 4.334 3.794 0.540 RESID 340 (S): C 174.531 174.531 174.723 -0.192 RESID 340 (S): CA 59.460 59.460 60.665 -1.205 RESID 340 (S): CB 63.644 63.644 62.568 1.076 RESID 340 (S): H 8.110 8.110 7.906 0.204 RESID 341 (W): N 121.124 121.124 117.662 3.462 RESID 341 (W): HA 4.520 4.520 4.636 -0.116 RESID 341 (W): C 175.473 175.473 175.553 -0.080 RESID 341 (W): CA 57.359 57.359 57.761 -0.402 RESID 341 (W): CB 29.552 29.552 31.167 -1.615 RESID 341 (W): H 7.937 7.937 7.375 0.562 RESID 342 (Y): N 118.854 118.854 115.170 3.684 RESID 342 (Y): HA 4.485 4.485 4.081 0.404 RESID 342 (Y): C 174.565 174.565 174.951 -0.386 RESID 342 (Y): CA 57.243 57.243 58.626 -1.383 RESID 342 (Y): CB 39.528 39.528 36.336 3.192 RESID 342 (Y): H 7.490 7.490 7.681 -0.191 RESID 343 (A): N 125.050 125.050 127.876 -2.826 RESID 343 (A): CA 51.389 51.389 49.851 1.538 RESID 343 (A): CB 18.275 18.275 19.760 -1.485 RESID 343 (A): H 7.910 7.910 8.183 -0.273 RESID 344 (P): HA 4.225 4.225 4.495 -0.270 RESID 344 (P): C 178.317 178.317 177.907 0.410 RESID 344 (P): CA 65.458 65.458 62.492 2.966 RESID 344 (P): CB 31.514 31.514 32.557 -1.044 RESID 345 (E): N 117.213 117.213 118.761 -1.548 RESID 345 (E): HA 4.029 4.029 3.983 0.046 RESID 345 (E): C 178.177 178.177 178.606 -0.429 RESID 345 (E): CA 59.744 59.744 59.731 0.013 RESID 345 (E): CB 29.133 29.133 29.130 0.003 RESID 345 (E): H 8.846 8.846 8.732 0.114 RESID 346 (A): N 121.754 121.754 121.723 0.031 RESID 346 (A): HA 4.094 4.094 4.196 -0.102 RESID 346 (A): C 179.398 179.398 179.684 -0.286 RESID 346 (A): CA 55.146 55.146 54.981 0.165 RESID 346 (A): CB 18.576 18.576 17.818 0.758 RESID 346 (A): H 7.827 7.827 8.535 -0.708 RESID 347 (L): N 118.180 118.180 120.020 -1.840 RESID 347 (L): HA 3.782 3.782 4.254 -0.472 RESID 347 (L): C 179.468 179.468 178.833 0.635 RESID 347 (L): CA 58.163 58.163 58.238 -0.075 RESID 347 (L): CB 41.915 41.915 42.045 -0.130 RESID 347 (L): H 7.712 7.712 7.794 -0.082 RESID 348 (Q): N 118.557 118.557 119.000 -0.443 RESID 348 (Q): HA 3.933 3.933 3.964 -0.031 RESID 348 (Q): C 178.596 178.596 178.575 0.021 RESID 348 (Q): CA 59.698 59.698 59.361 0.337 RESID 348 (Q): CB 28.615 28.615 28.611 0.004 RESID 348 (Q): H 8.080 8.080 8.110 -0.030 RESID 349 (K): N 118.707 118.707 120.814 -2.107 RESID 349 (K): HA 4.062 4.062 4.094 -0.032 RESID 349 (K): C 178.299 178.299 178.457 -0.158 RESID 349 (K): CA 59.581 59.581 59.365 0.216 RESID 349 (K): CB 32.100 32.100 32.271 -0.171 RESID 349 (K): H 7.893 7.893 8.609 -0.716 RESID 350 (W): N 120.963 120.963 121.226 -0.263 RESID 350 (W): HA 4.210 4.210 4.307 -0.097 RESID 350 (W): C 179.084 179.084 177.979 1.105 RESID 350 (W): CA 61.477 61.477 60.576 0.901 RESID 350 (W): CB 29.157 29.157 29.380 -0.223 RESID 350 (W): H 8.231 8.231 8.425 -0.194 RESID 351 (L): N 120.875 120.875 120.905 -0.030 RESID 351 (L): HA 4.144 4.144 3.184 0.960 RESID 351 (L): C 178.509 178.509 178.689 -0.180 RESID 351 (L): CA 58.257 58.257 56.351 1.906 RESID 351 (L): CB 41.861 41.861 41.256 0.605 RESID 351 (L): H 8.788 8.788 7.999 0.789 RESID 352 (Q): N 116.803 116.803 120.139 -3.336 RESID 352 (Q): HA 3.964 3.964 4.128 -0.164 RESID 352 (Q): C 178.561 178.561 178.194 0.367 RESID 352 (Q): CA 59.567 59.567 58.584 0.984 RESID 352 (Q): CB 28.446 28.446 28.195 0.251 RESID 352 (Q): H 8.041 8.041 8.241 -0.200 RESID 353 (L): N 121.080 121.080 119.394 1.686 RESID 353 (L): HA 4.051 4.051 4.062 -0.011 RESID 353 (L): C 178.666 178.666 179.250 -0.584 RESID 353 (L): CA 58.389 58.389 58.196 0.193 RESID 353 (L): CB 42.170 42.170 40.962 1.208 RESID 353 (L): H 8.344 8.344 8.697 -0.353 RESID 354 (T): N 111.749 111.749 115.043 -3.294 RESID 354 (T): C 175.857 175.857 176.508 -0.651 RESID 354 (T): CA 66.706 66.706 67.157 -0.451 RESID 354 (T): CB 68.681 68.681 68.045 0.636 RESID 354 (T): H 8.188 8.188 8.006 0.182 RESID 355 (H): N 119.352 119.352 121.674 -2.322 RESID 355 (H): CA 59.217 59.217 60.111 -0.894 RESID 355 (H): CB 33.204 33.204 30.316 2.889 RESID 355 (H): H 7.928 7.928 8.526 -0.598 RESID 356 (E): HA 3.924 3.924 3.737 0.187 RESID 356 (E): C 179.154 179.154 179.049 0.105 RESID 356 (E): CA 59.734 59.734 58.940 0.794 RESID 356 (E): CB 29.227 29.227 29.190 0.037 RESID 357 (V): N 119.311 119.311 121.828 -2.517 RESID 357 (V): HA 3.516 3.516 3.763 -0.247 RESID 357 (V): C 177.479 177.479 177.840 -0.361 RESID 357 (V): CA 66.803 66.803 67.232 -0.429 RESID 357 (V): CB 31.536 31.536 31.828 -0.292 RESID 357 (V): H 8.201 8.201 8.166 0.035 RESID 358 (E): N 119.674 119.674 120.719 -1.045 RESID 358 (E): HA 4.040 4.040 4.131 -0.091 RESID 358 (E): C 178.892 178.892 179.551 -0.659 RESID 358 (E): CA 60.171 60.171 59.790 0.381 RESID 358 (E): CB 29.422 29.422 29.281 0.141 RESID 358 (E): H 7.975 7.975 8.658 -0.683 RESID 359 (V): N 118.356 118.356 120.736 -2.380 RESID 359 (V): HA 3.631 3.631 4.058 -0.427 RESID 359 (V): C 176.031 176.031 178.310 -2.279 RESID 359 (V): CA 66.749 66.749 65.683 1.066 RESID 359 (V): CB 32.069 32.069 30.924 1.145 RESID 359 (V): H 8.071 8.071 8.266 -0.195 RESID 360 (Q): N 119.015 119.015 120.898 -1.883 RESID 360 (Q): HA 4.127 4.127 3.909 0.218 RESID 360 (Q): C 178.369 178.369 178.276 0.093 RESID 360 (Q): CA 59.037 59.037 58.759 0.278 RESID 360 (Q): CB 28.209 28.209 28.181 0.028 RESID 360 (Q): H 8.073 8.073 8.072 0.001 RESID 361 (Y): N 120.172 120.172 118.857 1.315 RESID 361 (Y): HA 4.083 4.083 4.132 -0.049 RESID 361 (Y): C 177.200 177.200 178.031 -0.831 RESID 361 (Y): CA 61.748 61.748 62.055 -0.307 RESID 361 (Y): CB 38.352 38.352 38.370 -0.018 RESID 361 (Y): H 8.723 8.723 8.675 0.048 RESID 362 (Y): N 118.707 118.707 120.655 -1.948 RESID 362 (Y): HA 3.973 3.973 4.025 -0.052 RESID 362 (Y): C 177.723 177.723 177.223 0.500 RESID 362 (Y): CA 62.004 62.004 61.022 0.982 RESID 362 (Y): CB 37.937 37.937 37.544 0.393 RESID 362 (Y): H 8.421 8.421 8.605 -0.184 RESID 363 (N): N 117.671 117.671 117.611 0.060 RESID 363 (N): HA 4.353 4.353 3.651 0.702 RESID 363 (N): C 177.880 177.880 176.992 0.888 RESID 363 (N): CA 56.777 56.777 56.642 0.135 RESID 363 (N): CB 38.580 38.580 38.169 0.411 RESID 363 (N): H 8.305 8.305 7.759 0.546 RESID 364 (I): N 121.461 121.461 120.356 1.105 RESID 364 (I): HA 3.699 3.699 3.673 0.026 RESID 364 (I): C 178.194 178.194 177.442 0.752 RESID 364 (I): CA 65.098 65.098 64.318 0.780 RESID 364 (I): CB 38.100 38.100 37.544 0.555 RESID 364 (I): H 8.201 8.201 7.944 0.258 RESID 365 (K): N 120.861 120.861 119.399 1.462 RESID 365 (K): HA 4.076 4.076 4.022 0.054 RESID 365 (K): C 179.433 179.433 178.722 0.711 RESID 365 (K): CA 59.315 59.315 59.943 -0.628 RESID 365 (K): CB 31.752 31.752 32.420 -0.668 RESID 365 (K): H 8.103 8.103 8.525 -0.422 RESID 366 (K): N 120.289 120.289 120.826 -0.537 RESID 366 (K): CA 59.630 59.630 59.889 -0.259 RESID 366 (K): CB 32.281 32.281 32.559 -0.278 RESID 366 (K): H 8.297 8.297 8.457 -0.160 RESID 367 (Q): HA 4.083 4.083 3.978 0.105 RESID 367 (Q): C 178.509 178.509 178.495 0.014 RESID 367 (Q): CA 59.022 59.022 58.590 0.432 RESID 367 (Q): CB 28.992 28.992 28.192 0.800 RESID 368 (N): N 117.931 117.931 119.438 -1.507 RESID 368 (N): HA 4.454 4.454 4.399 0.055 RESID 368 (N): C 177.078 177.078 177.161 -0.083 RESID 368 (N): CA 56.001 56.001 56.020 -0.019 RESID 368 (N): CB 38.648 38.648 38.270 0.378 RESID 368 (N): H 8.289 8.289 8.135 0.154 RESID 369 (A): N 123.439 123.439 122.603 0.836 RESID 369 (A): HA 4.105 4.105 4.078 0.027 RESID 369 (A): C 179.800 179.800 179.890 -0.090 RESID 369 (A): CA 55.326 55.326 55.365 -0.039 RESID 369 (A): CB 18.150 18.150 18.293 -0.143 RESID 369 (A): H 8.132 8.132 8.646 -0.514 RESID 370 (E): N 117.931 117.931 118.422 -0.491 RESID 370 (E): HA 3.942 3.942 3.960 -0.018 RESID 370 (E): C 178.561 178.561 179.420 -0.859 RESID 370 (E): CA 59.533 59.533 59.554 -0.021 RESID 370 (E): CB 29.500 29.500 29.501 -0.001 RESID 370 (E): H 8.262 8.262 8.295 -0.033 RESID 371 (K): N 118.722 118.722 119.289 -0.567 RESID 371 (K): HA 4.013 4.013 4.147 -0.134 RESID 371 (K): C 178.215 178.215 178.905 -0.690 RESID 371 (K): CA 59.569 59.569 58.236 1.333 RESID 371 (K): CB 32.353 32.353 32.329 0.024 RESID 371 (K): H 7.974 7.974 7.941 0.033 RESID 372 (Q): N 117.052 117.052 120.290 -3.238 RESID 372 (Q): HA 4.007 4.007 4.046 -0.039 RESID 372 (Q): C 178.317 178.317 178.594 -0.277 RESID 372 (Q): CA 58.653 58.653 59.541 -0.888 RESID 372 (Q): CB 28.578 28.578 28.713 -0.136 RESID 372 (Q): H 7.924 7.924 8.563 -0.639 RESID 373 (L): N 120.216 120.216 120.078 0.138 RESID 373 (L): HA 4.124 4.124 4.054 0.070 RESID 373 (L): C 178.578 178.578 178.842 -0.264 RESID 373 (L): CA 57.866 57.866 57.411 0.455 RESID 373 (L): CB 41.984 41.984 41.776 0.208 RESID 373 (L): H 7.897 7.897 8.427 -0.530 RESID 374 (L): N 119.894 119.894 121.334 -1.440 RESID 374 (L): HA 4.098 4.098 3.937 0.161 RESID 374 (L): C 179.137 179.137 178.542 0.595 RESID 374 (L): CA 57.895 57.895 58.349 -0.454 RESID 374 (L): CB 41.937 41.937 41.983 -0.046 RESID 374 (L): H 7.900 7.900 7.936 -0.036 RESID 375 (V): N 118.561 118.561 115.513 3.048 RESID 375 (V): HA 3.770 3.770 3.838 -0.068 RESID 375 (V): C 178.282 178.282 177.554 0.728 RESID 375 (V): CA 65.307 65.307 65.412 -0.105 RESID 375 (V): CB 32.139 32.139 30.875 1.264 RESID 375 (V): H 7.959 7.959 8.076 -0.117 RESID 376 (A): N 123.776 123.776 123.355 0.421 RESID 376 (A): HA 4.166 4.166 4.129 0.037 RESID 376 (A): C 179.625 179.625 179.363 0.262 RESID 376 (A): CA 54.406 54.406 55.175 -0.769 RESID 376 (A): CB 18.263 18.263 18.307 -0.044 RESID 376 (A): H 7.973 7.973 8.078 -0.105 RESID 377 (K): N 119.235 119.235 119.488 -0.253 RESID 377 (K): HA 4.083 4.083 3.994 0.089 RESID 377 (K): C 178.212 178.212 178.861 -0.649 RESID 377 (K): CA 58.831 58.831 59.344 -0.513 RESID 377 (K): CB 32.840 32.840 32.105 0.735 RESID 377 (K): H 8.234 8.234 8.569 -0.335 RESID 378 (E): N 119.513 119.513 117.963 1.550 RESID 378 (E): HA 4.127 4.127 4.117 0.010 RESID 378 (E): C 178.578 178.578 179.022 -0.444 RESID 378 (E): CA 58.543 58.543 59.178 -0.635 RESID 378 (E): CB 29.736 29.736 29.368 0.368 RESID 378 (E): H 8.307 8.307 8.117 0.190 RESID 379 (G): N 107.427 107.427 107.615 -0.188 RESID 379 (G): C 175.176 175.176 176.019 -0.843 RESID 379 (G): CA 46.613 46.613 47.077 -0.464 RESID 379 (G): H 8.275 8.275 8.152 0.123 RESID 380 (A): N 123.205 123.205 124.359 -1.154 RESID 380 (A): HA 4.162 4.162 4.107 0.055 RESID 380 (A): C 179.154 179.154 179.612 -0.458 RESID 380 (A): CA 54.232 54.232 55.007 -0.775 RESID 380 (A): CB 18.668 18.668 18.575 0.093 RESID 380 (A): H 8.007 8.007 8.451 -0.444 RESID 381 (E): N 117.360 117.360 117.311 0.049 RESID 381 (E): HA 4.099 4.099 4.159 -0.060 RESID 381 (E): C 177.811 177.811 178.711 -0.900 RESID 381 (E): CA 58.259 58.259 58.097 0.162 RESID 381 (E): CB 29.785 29.785 29.487 0.298 RESID 381 (E): H 8.169 8.169 8.203 -0.034 RESID 382 (K): N 118.942 118.942 119.596 -0.654 RESID 382 (K): HA 4.075 4.075 4.188 -0.113 RESID 382 (K): C 177.619 177.619 178.757 -1.138 RESID 382 (K): CA 58.343 58.343 58.558 -0.215 RESID 382 (K): CB 32.809 32.809 32.390 0.419 RESID 382 (K): H 7.924 7.924 7.981 -0.057 RESID 383 (I): N 117.682 117.682 114.910 2.772 RESID 383 (I): C 176.554 176.554 176.676 -0.122 RESID 383 (I): CA 62.277 62.277 62.485 -0.208 RESID 383 (I): CB 38.519 38.519 38.809 -0.290 RESID 383 (I): H 7.614 7.614 7.795 -0.181 RESID 384 (K): N 122.252 122.252 122.393 -0.141 RESID 384 (K): HA 4.197 4.197 4.358 -0.161 RESID 384 (K): C 176.520 176.520 175.397 1.123 RESID 384 (K): CA 57.090 57.090 55.937 1.153 RESID 384 (K): CB 33.078 33.078 31.391 1.687 RESID 384 (K): H 7.878 7.878 8.517 -0.639 RESID 385 (K): N 120.582 120.582 123.911 -3.329 RESID 385 (K): HA 4.256 4.256 4.458 -0.202 RESID 385 (K): C 176.066 176.066 175.379 0.687 RESID 385 (K): CA 56.639 56.639 56.012 0.627 RESID 385 (K): CB 33.319 33.319 32.699 0.620 RESID 385 (K): H 7.928 7.928 8.259 -0.331 RESID 386 (K): N 122.326 122.326 118.542 3.784 RESID 386 (K): HA 4.248 4.248 4.765 -0.517 RESID 386 (K): C 175.298 175.298 176.148 -0.850 RESID 386 (K): CA 56.839 56.839 55.481 1.358 RESID 386 (K): CB 33.303 33.303 34.070 -0.767 RESID 386 (K): H 8.082 8.082 7.957 0.125 N HA C CA CB H RESID -2 (M): -1.824 -0.250 0.231 1.099 -1.247 0.142 RESID -1 (A): 1.485 -0.413 2.053 1.372 -0.102 0.019 RESID 313 (R): -1.236 -0.016 -0.977 -1.389 0.212 -0.562 RESID 314 (Q): 1.645 0.027 -1.976 -1.848 1.058 -0.360 RESID 315 (K): -0.178 -0.191 -1.990 -0.932 1.171 0.217 RESID 316 (Y): 0.440 0.355 -1.424 -2.925 0.969 0.243 RESID 317 (A): 2.074 0.214 -0.796 -1.085 0.663 -0.164 RESID 318 (E): -0.690 0.022 -1.056 -0.039 0.053 0.300 RESID 319 (E): -0.033 0.017 -0.653 0.380 0.519 -0.370 RESID 320 (E): 0.285 -0.096 -0.509 0.771 -0.233 -0.194 RESID 321 (L): -3.041 0.161 0.037 -0.438 0.305 -0.439 RESID 322 (E): 1.496 0.081 0.027 -0.155 0.143 -0.326 RESID 323 (Q): -1.441 -0.054 0.517 0.597 0.233 -0.204 RESID 324 (V): 3.642 -0.048 -0.265 0.550 0.618 -0.525 RESID 325 (R): -0.550 -0.177 -0.213 1.204 0.570 0.422 RESID 326 (E): -1.892 -0.000 -0.378 0.534 0.079 -0.611 RESID 327 (A): -0.016 -0.068 1.035 0.437 -0.538 -0.302 RESID 328 (L): -0.606 0.060 0.422 0.277 0.682 0.475 RESID 329 (R): 2.029 -0.394 0.367 0.537 0.319 0.151 RESID 330 (K): -0.663 -0.084 0.624 0.708 0.322 -0.387 RESID 331 (A): 1.392 -0.086 -0.834 -0.025 -0.465 0.047 RESID 332 (E): -0.996 -0.588 -1.176 0.103 -0.406 0.157 RESID 333 (K): -1.375 -0.331 0.187 -0.392 -0.197 -0.524 RESID 334 (E): -0.200 -0.050 0.255 -0.021 0.045 -0.177 RESID 335 (L): 0.141 -0.347 0.391 -0.284 -0.263 -0.003 RESID 336 (E): -1.646 -0.329 -1.504 -0.294 0.598 -0.601 RESID 337 (S): -3.060 -0.075 -0.894 -1.287 0.410 -0.519 RESID 338 (H): -1.845 -0.061 -2.351 -2.921 -1.729 -0.369 RESID 339 (S): -1.100 0.049 -0.584 -0.120 1.465 -0.520 RESID 340 (S): -1.563 0.540 -0.192 -1.205 1.076 0.204 RESID 341 (W): 3.462 -0.116 -0.080 -0.402 -1.615 0.562 RESID 342 (Y): 3.684 0.404 -0.386 -1.383 3.192 -0.191 RESID 343 (A): -2.826 ----- ----- 1.538 -1.485 -0.273 RESID 344 (P): ----- -0.270 0.410 2.966 -1.044 ----- RESID 345 (E): -1.548 0.046 -0.429 0.013 0.003 0.114 RESID 346 (A): 0.031 -0.102 -0.286 0.165 0.758 -0.708 RESID 347 (L): -1.840 -0.472 0.635 -0.075 -0.130 -0.082 RESID 348 (Q): -0.443 -0.031 0.021 0.337 0.004 -0.030 RESID 349 (K): -2.107 -0.032 -0.158 0.216 -0.171 -0.716 RESID 350 (W): -0.263 -0.097 1.105 0.901 -0.223 -0.194 RESID 351 (L): -0.030 0.960 -0.180 1.906 0.605 0.789 RESID 352 (Q): -3.336 -0.164 0.367 0.984 0.251 -0.200 RESID 353 (L): 1.686 -0.011 -0.584 0.193 1.208 -0.353 RESID 354 (T): -3.294 ----- -0.651 -0.451 0.636 0.182 RESID 355 (H): -2.322 ----- ----- -0.894 2.889 -0.598 RESID 356 (E): ----- 0.187 0.105 0.794 0.037 ----- RESID 357 (V): -2.517 -0.247 -0.361 -0.429 -0.292 0.035 RESID 358 (E): -1.045 -0.091 -0.659 0.381 0.141 -0.683 RESID 359 (V): -2.380 -0.427 -2.279 1.066 1.145 -0.195 RESID 360 (Q): -1.883 0.218 0.093 0.278 0.028 0.001 RESID 361 (Y): 1.315 -0.049 -0.831 -0.307 -0.018 0.048 RESID 362 (Y): -1.948 -0.052 0.500 0.982 0.393 -0.184 RESID 363 (N): 0.060 0.702 0.888 0.135 0.411 0.546 RESID 364 (I): 1.105 0.026 0.752 0.780 0.555 0.258 RESID 365 (K): 1.462 0.054 0.711 -0.628 -0.668 -0.422 RESID 366 (K): -0.537 ----- ----- -0.259 -0.278 -0.160 RESID 367 (Q): ----- 0.105 0.014 0.432 0.800 ----- RESID 368 (N): -1.507 0.055 -0.083 -0.019 0.378 0.154 RESID 369 (A): 0.836 0.027 -0.090 -0.039 -0.143 -0.514 RESID 370 (E): -0.491 -0.018 -0.859 -0.021 -0.001 -0.033 RESID 371 (K): -0.567 -0.134 -0.690 1.333 0.024 0.033 RESID 372 (Q): -3.238 -0.039 -0.277 -0.888 -0.136 -0.639 RESID 373 (L): 0.138 0.070 -0.264 0.455 0.208 -0.530 RESID 374 (L): -1.440 0.161 0.595 -0.454 -0.046 -0.036 RESID 375 (V): 3.048 -0.068 0.728 -0.105 1.264 -0.117 RESID 376 (A): 0.421 0.037 0.262 -0.769 -0.044 -0.105 RESID 377 (K): -0.253 0.089 -0.649 -0.513 0.735 -0.335 RESID 378 (E): 1.550 0.010 -0.444 -0.635 0.368 0.190 RESID 379 (G): -0.188 ----- -0.843 -0.464 ----- 0.123 RESID 380 (A): -1.154 0.055 -0.458 -0.775 0.093 -0.444 RESID 381 (E): 0.049 -0.060 -0.900 0.162 0.298 -0.034 RESID 382 (K): -0.654 -0.113 -1.138 -0.215 0.419 -0.057 RESID 383 (I): 2.772 ----- -0.122 -0.208 -0.290 -0.181 RESID 384 (K): -0.141 -0.161 1.123 1.153 1.687 -0.639 RESID 385 (K): -3.329 -0.202 0.687 0.627 0.620 -0.331 RESID 386 (K): 3.784 -0.517 -0.850 1.358 -0.767 0.125 DATA CS_STAT_INFO N RMS: 1.804 ppm Count: 73 Average Difference: 0.345 +/- 1.783 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 73 Average Difference: 0.027 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 74 Average Difference: 0.229 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 77 Average Difference: -0.039 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 76 Average Difference: -0.246 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 73 Average Difference: 0.145 +/- 0.336 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.710 -0.079 RESID -3 (H): C 174.845 174.845 174.022 0.823 RESID -3 (H): CA 56.103 56.103 54.728 1.375 RESID -3 (H): CB 29.948 29.948 28.957 0.991 RESID -2 (M): N 121.300 121.300 123.084 -1.784 RESID -2 (M): HA 4.386 4.386 4.549 -0.163 RESID -2 (M): C 175.874 175.874 175.572 0.302 RESID -2 (M): CA 55.898 55.898 55.093 0.805 RESID -2 (M): CB 33.203 33.203 33.830 -0.627 RESID -2 (M): H 8.297 8.297 8.075 0.222 RESID -1 (A): N 124.904 124.904 129.611 -4.707 RESID -1 (A): HA 4.285 4.285 4.306 -0.021 RESID -1 (A): C 177.793 177.793 176.517 1.276 RESID -1 (A): CA 53.001 53.001 52.884 0.117 RESID -1 (A): CB 19.357 19.357 18.629 0.728 RESID -1 (A): H 8.311 8.311 8.531 -0.220 RESID 313 (R): N 121.930 121.930 122.147 -0.217 RESID 313 (R): HA 4.244 4.244 4.245 -0.001 RESID 313 (R): C 176.677 176.677 177.963 -1.286 RESID 313 (R): CA 57.250 57.250 58.869 -1.619 RESID 313 (R): CB 30.578 30.578 30.421 0.157 RESID 313 (R): H 8.234 8.234 8.746 -0.512 RESID 314 (Q): N 120.172 120.172 118.647 1.525 RESID 314 (Q): HA 4.149 4.149 4.220 -0.071 RESID 314 (Q): C 176.188 176.188 178.372 -2.184 RESID 314 (Q): CA 57.285 57.285 58.468 -1.183 RESID 314 (Q): CB 29.197 29.197 27.858 1.339 RESID 314 (Q): H 8.194 8.194 8.099 0.095 RESID 315 (K): N 120.875 120.875 122.283 -1.408 RESID 315 (K): HA 4.176 4.176 4.052 0.124 RESID 315 (K): C 176.868 176.868 178.648 -1.780 RESID 315 (K): CA 57.175 57.175 58.901 -1.726 RESID 315 (K): CB 32.980 32.980 31.840 1.140 RESID 315 (K): H 8.041 8.041 8.290 -0.249 RESID 316 (Y): N 119.630 119.630 118.846 0.784 RESID 316 (Y): HA 4.488 4.488 4.118 0.370 RESID 316 (Y): C 176.607 176.607 178.057 -1.450 RESID 316 (Y): CA 58.849 58.849 62.087 -3.238 RESID 316 (Y): CB 38.701 38.701 37.915 0.786 RESID 316 (Y): H 8.051 8.051 7.883 0.168 RESID 317 (A): N 123.747 123.747 120.637 3.110 RESID 317 (A): HA 4.196 4.196 3.929 0.267 RESID 317 (A): C 179.032 179.032 179.623 -0.591 RESID 317 (A): CA 54.309 54.309 55.395 -1.086 RESID 317 (A): CB 18.668 18.668 18.020 0.648 RESID 317 (A): H 8.319 8.319 8.345 -0.026 RESID 318 (E): N 118.341 118.341 119.013 -0.672 RESID 318 (E): HA 3.965 3.965 3.999 -0.034 RESID 318 (E): C 178.247 178.247 178.950 -0.703 RESID 318 (E): CA 59.706 59.706 59.632 0.074 RESID 318 (E): CB 29.592 29.592 29.663 -0.071 RESID 318 (E): H 8.581 8.581 8.389 0.192 RESID 319 (E): N 118.808 118.808 118.905 -0.097 RESID 319 (E): HA 4.060 4.060 4.023 0.037 RESID 319 (E): C 178.875 178.875 179.506 -0.631 RESID 319 (E): CA 59.681 59.681 59.139 0.542 RESID 319 (E): CB 29.673 29.673 29.034 0.639 RESID 319 (E): H 8.301 8.301 8.463 -0.162 RESID 320 (E): N 119.996 119.996 120.055 -0.059 RESID 320 (E): HA 4.040 4.040 4.142 -0.102 RESID 320 (E): C 178.509 178.509 179.027 -0.518 RESID 320 (E): CA 59.528 59.528 58.668 0.860 RESID 320 (E): CB 29.564 29.564 29.303 0.261 RESID 320 (E): H 8.144 8.144 8.378 -0.234 RESID 321 (L): N 119.147 119.147 121.590 -2.443 RESID 321 (L): HA 4.115 4.115 3.865 0.250 RESID 321 (L): C 178.683 178.683 179.022 -0.339 RESID 321 (L): CA 57.986 57.986 58.300 -0.314 RESID 321 (L): CB 41.942 41.942 41.979 -0.037 RESID 321 (L): H 8.018 8.018 8.565 -0.547 RESID 322 (E): N 119.055 119.055 117.490 1.565 RESID 322 (E): HA 4.040 4.040 3.964 0.076 RESID 322 (E): C 179.032 179.032 179.169 -0.137 RESID 322 (E): CA 59.595 59.595 59.387 0.208 RESID 322 (E): CB 29.122 29.122 28.952 0.170 RESID 322 (E): H 8.082 8.082 8.101 -0.019 RESID 323 (Q): N 118.092 118.092 119.399 -1.307 RESID 323 (Q): HA 4.047 4.047 4.108 -0.061 RESID 323 (Q): C 179.154 179.154 178.649 0.505 RESID 323 (Q): CA 59.318 59.318 58.920 0.398 RESID 323 (Q): CB 28.449 28.449 28.650 -0.201 RESID 323 (Q): H 7.841 7.841 7.944 -0.103 RESID 324 (V): N 121.608 121.608 117.376 4.232 RESID 324 (V): HA 3.625 3.625 3.643 -0.018 RESID 324 (V): C 177.497 177.497 177.785 -0.288 RESID 324 (V): CA 66.727 66.727 66.228 0.499 RESID 324 (V): CB 31.670 31.670 30.971 0.699 RESID 324 (V): H 7.997 7.997 8.605 -0.608 RESID 325 (R): N 119.044 119.044 119.634 -0.590 RESID 325 (R): HA 3.904 3.904 4.074 -0.170 RESID 325 (R): C 178.317 178.317 178.435 -0.118 RESID 325 (R): CA 60.599 60.599 59.358 1.240 RESID 325 (R): CB 30.212 30.212 29.568 0.644 RESID 325 (R): H 8.372 8.372 7.966 0.406 RESID 326 (E): N 118.063 118.063 120.394 -2.331 RESID 326 (E): HA 4.094 4.094 4.053 0.041 RESID 326 (E): C 178.613 178.613 178.955 -0.342 RESID 326 (E): CA 59.313 59.313 59.113 0.200 RESID 326 (E): CB 29.274 29.274 29.170 0.104 RESID 326 (E): H 8.076 8.076 8.303 -0.227 RESID 327 (A): N 123.324 123.324 123.014 0.310 RESID 327 (A): HA 4.090 4.090 4.100 -0.010 RESID 327 (A): C 180.969 180.969 180.072 0.897 RESID 327 (A): CA 55.584 55.584 55.220 0.364 RESID 327 (A): CB 17.696 17.696 18.243 -0.547 RESID 327 (A): H 8.004 8.004 8.483 -0.479 RESID 328 (L): N 119.249 119.249 119.492 -0.243 RESID 328 (L): HA 4.135 4.135 4.103 0.032 RESID 328 (L): C 179.643 179.643 179.320 0.323 RESID 328 (L): CA 58.193 58.193 57.739 0.454 RESID 328 (L): CB 41.725 41.725 40.977 0.748 RESID 328 (L): H 8.553 8.553 8.121 0.432 RESID 329 (R): N 120.249 120.249 118.520 1.729 RESID 329 (R): HA 4.121 4.121 4.148 -0.027 RESID 329 (R): C 179.503 179.503 178.846 0.657 RESID 329 (R): CA 59.723 59.723 59.819 -0.096 RESID 329 (R): CB 30.282 30.282 29.906 0.376 RESID 329 (R): H 8.279 8.279 8.110 0.169 RESID 330 (K): N 119.850 119.850 120.891 -1.041 RESID 330 (K): HA 3.953 3.953 4.078 -0.125 RESID 330 (K): C 179.032 179.032 178.577 0.455 RESID 330 (K): CA 59.822 59.822 58.835 0.987 RESID 330 (K): CB 32.437 32.437 31.916 0.521 RESID 330 (K): H 8.084 8.084 8.545 -0.461 RESID 331 (A): N 122.296 122.296 121.562 0.734 RESID 331 (A): HA 4.072 4.072 4.175 -0.103 RESID 331 (A): C 179.276 179.276 180.047 -0.771 RESID 331 (A): CA 55.218 55.218 55.210 0.008 RESID 331 (A): CB 17.969 17.969 18.370 -0.401 RESID 331 (A): H 8.156 8.156 8.110 0.046 RESID 332 (E): N 118.063 118.063 119.165 -1.102 RESID 332 (E): HA 3.527 3.527 4.222 -0.695 RESID 332 (E): C 178.142 178.142 179.343 -1.201 RESID 332 (E): CA 59.750 59.750 59.707 0.043 RESID 332 (E): CB 29.014 29.014 29.560 -0.546 RESID 332 (E): H 8.311 8.311 8.180 0.131 RESID 333 (K): N 117.403 117.403 118.436 -1.033 RESID 333 (K): HA 4.006 4.006 4.095 -0.089 RESID 333 (K): C 179.660 179.660 179.176 0.484 RESID 333 (K): CA 58.480 58.480 58.639 -0.159 RESID 333 (K): CB 31.946 31.946 31.799 0.146 RESID 333 (K): H 7.694 7.694 8.439 -0.745 RESID 334 (E): N 120.483 120.483 120.659 -0.176 RESID 334 (E): HA 4.050 4.050 4.058 -0.008 RESID 334 (E): C 179.102 179.102 178.813 0.289 RESID 334 (E): CA 59.175 59.175 59.217 -0.042 RESID 334 (E): CB 29.152 29.152 29.108 0.044 RESID 334 (E): H 7.911 7.911 8.025 -0.114 RESID 335 (L): N 120.905 120.905 120.831 0.074 RESID 335 (L): HA 3.902 3.902 4.095 -0.193 RESID 335 (L): C 179.311 179.311 178.833 0.478 RESID 335 (L): CA 58.231 58.231 58.546 -0.315 RESID 335 (L): CB 41.680 41.680 41.941 -0.261 RESID 335 (L): H 8.179 8.179 8.074 0.105 RESID 336 (E): N 117.321 117.321 118.220 -0.899 RESID 336 (E): HA 3.909 3.909 4.199 -0.290 RESID 336 (E): C 178.369 178.369 179.494 -1.125 RESID 336 (E): CA 58.703 58.703 58.995 -0.292 RESID 336 (E): CB 29.667 29.667 29.109 0.558 RESID 336 (E): H 8.133 8.133 8.613 -0.480 RESID 337 (S): N 112.613 112.613 115.634 -3.021 RESID 337 (S): HA 4.247 4.247 4.248 -0.001 RESID 337 (S): C 174.792 174.792 176.582 -1.790 RESID 337 (S): CA 59.939 59.939 61.906 -1.967 RESID 337 (S): CB 63.686 63.686 63.052 0.634 RESID 337 (S): H 7.784 7.784 8.619 -0.835 RESID 338 (H): N 118.649 118.649 120.516 -1.867 RESID 338 (H): HA 4.672 4.672 4.902 -0.230 RESID 338 (H): C 174.827 174.827 176.758 -1.931 RESID 338 (H): CA 55.514 55.514 57.026 -1.512 RESID 338 (H): CB 28.796 28.796 30.355 -1.559 RESID 338 (H): H 7.827 7.827 8.263 -0.436 RESID 339 (S): N 115.440 115.440 116.803 -1.363 RESID 339 (S): HA 4.269 4.269 4.263 0.006 RESID 339 (S): C 175.159 175.159 175.750 -0.591 RESID 339 (S): CA 60.454 60.454 60.480 -0.026 RESID 339 (S): CB 63.508 63.508 62.783 0.725 RESID 339 (S): H 7.950 7.950 8.347 -0.397 RESID 340 (S): N 115.411 115.411 116.851 -1.440 RESID 340 (S): HA 4.334 4.334 3.896 0.438 RESID 340 (S): C 174.531 174.531 175.409 -0.878 RESID 340 (S): CA 59.460 59.460 60.583 -1.123 RESID 340 (S): CB 63.644 63.644 62.912 0.732 RESID 340 (S): H 8.110 8.110 7.920 0.190 RESID 341 (W): N 121.124 121.124 119.160 1.964 RESID 341 (W): HA 4.520 4.520 4.534 -0.014 RESID 341 (W): C 175.473 175.473 175.112 0.361 RESID 341 (W): CA 57.359 57.359 57.607 -0.248 RESID 341 (W): CB 29.552 29.552 30.768 -1.216 RESID 341 (W): H 7.937 7.937 7.280 0.657 RESID 342 (Y): N 118.854 118.854 115.187 3.667 RESID 342 (Y): HA 4.485 4.485 4.174 0.311 RESID 342 (Y): C 174.565 174.565 175.294 -0.729 RESID 342 (Y): CA 57.243 57.243 58.413 -1.170 RESID 342 (Y): CB 39.528 39.528 36.625 2.903 RESID 342 (Y): H 7.490 7.490 7.424 0.066 RESID 343 (A): N 125.050 125.050 128.164 -3.114 RESID 343 (A): CA 51.389 51.389 49.959 1.430 RESID 343 (A): CB 18.275 18.275 19.821 -1.546 RESID 343 (A): H 7.910 7.910 8.344 -0.434 RESID 344 (P): HA 4.225 4.225 4.486 -0.261 RESID 344 (P): C 178.317 178.317 178.159 0.158 RESID 344 (P): CA 65.458 65.458 62.520 2.938 RESID 344 (P): CB 31.514 31.514 32.805 -1.291 RESID 345 (E): N 117.213 117.213 119.737 -2.524 RESID 345 (E): HA 4.029 4.029 3.917 0.112 RESID 345 (E): C 178.177 178.177 178.548 -0.371 RESID 345 (E): CA 59.744 59.744 59.642 0.102 RESID 345 (E): CB 29.133 29.133 29.079 0.054 RESID 345 (E): H 8.846 8.846 8.939 -0.093 RESID 346 (A): N 121.754 121.754 121.636 0.118 RESID 346 (A): HA 4.094 4.094 4.186 -0.092 RESID 346 (A): C 179.398 179.398 179.746 -0.348 RESID 346 (A): CA 55.146 55.146 54.924 0.222 RESID 346 (A): CB 18.576 18.576 17.824 0.752 RESID 346 (A): H 7.827 7.827 8.551 -0.724 RESID 347 (L): N 118.180 118.180 119.257 -1.077 RESID 347 (L): HA 3.782 3.782 4.267 -0.485 RESID 347 (L): C 179.468 179.468 178.765 0.703 RESID 347 (L): CA 58.163 58.163 58.017 0.146 RESID 347 (L): CB 41.915 41.915 42.007 -0.091 RESID 347 (L): H 7.712 7.712 7.865 -0.153 RESID 348 (Q): N 118.557 118.557 119.416 -0.859 RESID 348 (Q): HA 3.933 3.933 4.016 -0.083 RESID 348 (Q): C 178.596 178.596 178.880 -0.284 RESID 348 (Q): CA 59.698 59.698 59.358 0.340 RESID 348 (Q): CB 28.615 28.615 28.636 -0.021 RESID 348 (Q): H 8.080 8.080 8.179 -0.099 RESID 349 (K): N 118.707 118.707 119.448 -0.741 RESID 349 (K): HA 4.062 4.062 4.192 -0.130 RESID 349 (K): C 178.299 178.299 178.428 -0.129 RESID 349 (K): CA 59.581 59.581 58.468 1.113 RESID 349 (K): CB 32.100 32.100 32.041 0.059 RESID 349 (K): H 7.893 7.893 8.560 -0.667 RESID 350 (W): N 120.963 120.963 122.857 -1.894 RESID 350 (W): HA 4.210 4.210 4.281 -0.071 RESID 350 (W): C 179.084 179.084 177.906 1.178 RESID 350 (W): CA 61.477 61.477 60.928 0.549 RESID 350 (W): CB 29.157 29.157 29.303 -0.146 RESID 350 (W): H 8.231 8.231 8.330 -0.099 RESID 351 (L): N 120.875 120.875 119.257 1.618 RESID 351 (L): HA 4.144 4.144 3.150 0.994 RESID 351 (L): C 178.509 178.509 179.021 -0.512 RESID 351 (L): CA 58.257 58.257 56.668 1.589 RESID 351 (L): CB 41.861 41.861 41.369 0.492 RESID 351 (L): H 8.788 8.788 8.220 0.568 RESID 352 (Q): N 116.803 116.803 120.374 -3.571 RESID 352 (Q): HA 3.964 3.964 3.996 -0.032 RESID 352 (Q): C 178.561 178.561 178.606 -0.045 RESID 352 (Q): CA 59.567 59.567 59.240 0.327 RESID 352 (Q): CB 28.446 28.446 28.761 -0.315 RESID 352 (Q): H 8.041 8.041 8.200 -0.159 RESID 353 (L): N 121.080 121.080 119.820 1.260 RESID 353 (L): HA 4.051 4.051 4.061 -0.010 RESID 353 (L): C 178.666 178.666 178.896 -0.230 RESID 353 (L): CA 58.389 58.389 58.251 0.138 RESID 353 (L): CB 42.170 42.170 41.776 0.393 RESID 353 (L): H 8.344 8.344 8.429 -0.085 RESID 354 (T): N 111.749 111.749 115.403 -3.654 RESID 354 (T): C 175.857 175.857 176.407 -0.550 RESID 354 (T): CA 66.706 66.706 67.485 -0.779 RESID 354 (T): CB 68.681 68.681 68.192 0.489 RESID 354 (T): H 8.188 8.188 8.105 0.083 RESID 355 (H): N 119.352 119.352 120.887 -1.535 RESID 355 (H): CA 59.217 59.217 60.205 -0.988 RESID 355 (H): CB 33.204 33.204 30.062 3.142 RESID 355 (H): H 7.928 7.928 8.595 -0.667 RESID 356 (E): HA 3.924 3.924 3.743 0.181 RESID 356 (E): C 179.154 179.154 179.082 0.072 RESID 356 (E): CA 59.734 59.734 59.033 0.701 RESID 356 (E): CB 29.227 29.227 29.535 -0.308 RESID 357 (V): N 119.311 119.311 120.133 -0.822 RESID 357 (V): HA 3.516 3.516 3.707 -0.191 RESID 357 (V): C 177.479 177.479 177.866 -0.387 RESID 357 (V): CA 66.803 66.803 67.334 -0.531 RESID 357 (V): CB 31.536 31.536 31.892 -0.356 RESID 357 (V): H 8.201 8.201 8.225 -0.024 RESID 358 (E): N 119.674 119.674 120.439 -0.765 RESID 358 (E): HA 4.040 4.040 4.124 -0.084 RESID 358 (E): C 178.892 178.892 179.568 -0.676 RESID 358 (E): CA 60.171 60.171 59.768 0.403 RESID 358 (E): CB 29.422 29.422 29.317 0.105 RESID 358 (E): H 7.975 7.975 8.736 -0.761 RESID 359 (V): N 118.356 118.356 120.802 -2.446 RESID 359 (V): HA 3.631 3.631 4.063 -0.432 RESID 359 (V): C 176.031 176.031 178.380 -2.349 RESID 359 (V): CA 66.749 66.749 65.525 1.224 RESID 359 (V): CB 32.069 32.069 30.874 1.195 RESID 359 (V): H 8.071 8.071 8.303 -0.232 RESID 360 (Q): N 119.015 119.015 120.896 -1.881 RESID 360 (Q): HA 4.127 4.127 3.929 0.199 RESID 360 (Q): C 178.369 178.369 178.295 0.074 RESID 360 (Q): CA 59.037 59.037 58.747 0.290 RESID 360 (Q): CB 28.209 28.209 28.220 -0.011 RESID 360 (Q): H 8.073 8.073 8.269 -0.196 RESID 361 (Y): N 120.172 120.172 119.094 1.078 RESID 361 (Y): HA 4.083 4.083 4.120 -0.037 RESID 361 (Y): C 177.200 177.200 177.960 -0.760 RESID 361 (Y): CA 61.748 61.748 62.111 -0.363 RESID 361 (Y): CB 38.352 38.352 38.271 0.081 RESID 361 (Y): H 8.723 8.723 8.678 0.045 RESID 362 (Y): N 118.707 118.707 120.435 -1.728 RESID 362 (Y): HA 3.973 3.973 4.016 -0.043 RESID 362 (Y): C 177.723 177.723 177.412 0.311 RESID 362 (Y): CA 62.004 62.004 60.886 1.118 RESID 362 (Y): CB 37.937 37.937 37.732 0.205 RESID 362 (Y): H 8.421 8.421 8.544 -0.123 RESID 363 (N): N 117.671 117.671 117.864 -0.193 RESID 363 (N): HA 4.353 4.353 3.769 0.584 RESID 363 (N): C 177.880 177.880 177.028 0.852 RESID 363 (N): CA 56.777 56.777 56.113 0.664 RESID 363 (N): CB 38.580 38.580 38.501 0.079 RESID 363 (N): H 8.305 8.305 7.654 0.651 RESID 364 (I): N 121.461 121.461 121.205 0.256 RESID 364 (I): HA 3.699 3.699 3.769 -0.070 RESID 364 (I): C 178.194 178.194 177.472 0.722 RESID 364 (I): CA 65.098 65.098 64.291 0.807 RESID 364 (I): CB 38.100 38.100 37.531 0.569 RESID 364 (I): H 8.201 8.201 8.018 0.183 RESID 365 (K): N 120.861 120.861 119.125 1.736 RESID 365 (K): HA 4.076 4.076 4.037 0.039 RESID 365 (K): C 179.433 179.433 178.748 0.685 RESID 365 (K): CA 59.315 59.315 59.883 -0.568 RESID 365 (K): CB 31.752 31.752 32.359 -0.608 RESID 365 (K): H 8.103 8.103 8.669 -0.566 RESID 366 (K): N 120.289 120.289 120.927 -0.638 RESID 366 (K): CA 59.630 59.630 59.892 -0.262 RESID 366 (K): CB 32.281 32.281 32.533 -0.252 RESID 366 (K): H 8.297 8.297 8.363 -0.066 RESID 367 (Q): HA 4.083 4.083 4.020 0.063 RESID 367 (Q): C 178.509 178.509 178.590 -0.081 RESID 367 (Q): CA 59.022 59.022 58.668 0.354 RESID 367 (Q): CB 28.992 28.992 28.268 0.724 RESID 368 (N): N 117.931 117.931 120.106 -2.175 RESID 368 (N): HA 4.454 4.454 4.430 0.024 RESID 368 (N): C 177.078 177.078 177.700 -0.622 RESID 368 (N): CA 56.001 56.001 55.968 0.034 RESID 368 (N): CB 38.648 38.648 37.894 0.754 RESID 368 (N): H 8.289 8.289 8.359 -0.070 RESID 369 (A): N 123.439 123.439 123.069 0.370 RESID 369 (A): HA 4.105 4.105 4.069 0.036 RESID 369 (A): C 179.800 179.800 179.837 -0.037 RESID 369 (A): CA 55.326 55.326 55.367 -0.042 RESID 369 (A): CB 18.150 18.150 18.258 -0.108 RESID 369 (A): H 8.132 8.132 8.707 -0.575 RESID 370 (E): N 117.931 117.931 118.579 -0.648 RESID 370 (E): HA 3.942 3.942 3.967 -0.025 RESID 370 (E): C 178.561 178.561 179.229 -0.668 RESID 370 (E): CA 59.533 59.533 59.439 0.094 RESID 370 (E): CB 29.500 29.500 29.623 -0.123 RESID 370 (E): H 8.262 8.262 8.247 0.015 RESID 371 (K): N 118.722 118.722 119.631 -0.909 RESID 371 (K): HA 4.013 4.013 4.126 -0.113 RESID 371 (K): C 178.215 178.215 178.967 -0.752 RESID 371 (K): CA 59.569 59.569 58.163 1.406 RESID 371 (K): CB 32.353 32.353 32.203 0.150 RESID 371 (K): H 7.974 7.974 7.942 0.032 RESID 372 (Q): N 117.052 117.052 120.205 -3.153 RESID 372 (Q): HA 4.007 4.007 4.108 -0.101 RESID 372 (Q): C 178.317 178.317 178.592 -0.275 RESID 372 (Q): CA 58.653 58.653 58.791 -0.138 RESID 372 (Q): CB 28.578 28.578 28.367 0.211 RESID 372 (Q): H 7.924 7.924 8.338 -0.414 RESID 373 (L): N 120.216 120.216 120.402 -0.186 RESID 373 (L): HA 4.124 4.124 3.991 0.133 RESID 373 (L): C 178.578 178.578 178.800 -0.222 RESID 373 (L): CA 57.866 57.866 57.803 0.063 RESID 373 (L): CB 41.984 41.984 41.680 0.304 RESID 373 (L): H 7.897 7.897 8.423 -0.526 RESID 374 (L): N 119.894 119.894 120.734 -0.840 RESID 374 (L): HA 4.098 4.098 3.891 0.207 RESID 374 (L): C 179.137 179.137 178.333 0.804 RESID 374 (L): CA 57.895 57.895 58.251 -0.356 RESID 374 (L): CB 41.937 41.937 42.087 -0.150 RESID 374 (L): H 7.900 7.900 7.990 -0.090 RESID 375 (V): N 118.561 118.561 114.706 3.855 RESID 375 (V): HA 3.770 3.770 3.692 0.078 RESID 375 (V): C 178.282 178.282 177.600 0.682 RESID 375 (V): CA 65.307 65.307 65.853 -0.546 RESID 375 (V): CB 32.139 32.139 31.428 0.711 RESID 375 (V): H 7.959 7.959 8.111 -0.152 RESID 376 (A): N 123.776 123.776 123.478 0.298 RESID 376 (A): HA 4.166 4.166 4.085 0.081 RESID 376 (A): C 179.625 179.625 179.227 0.398 RESID 376 (A): CA 54.406 54.406 55.233 -0.827 RESID 376 (A): CB 18.263 18.263 18.219 0.044 RESID 376 (A): H 7.973 7.973 8.182 -0.209 RESID 377 (K): N 119.235 119.235 119.677 -0.442 RESID 377 (K): HA 4.083 4.083 3.986 0.097 RESID 377 (K): C 178.212 178.212 178.984 -0.772 RESID 377 (K): CA 58.831 58.831 59.405 -0.574 RESID 377 (K): CB 32.840 32.840 32.149 0.691 RESID 377 (K): H 8.234 8.234 8.604 -0.370 RESID 378 (E): N 119.513 119.513 117.862 1.651 RESID 378 (E): HA 4.127 4.127 4.106 0.021 RESID 378 (E): C 178.578 178.578 179.155 -0.577 RESID 378 (E): CA 58.543 58.543 59.330 -0.787 RESID 378 (E): CB 29.736 29.736 29.259 0.477 RESID 378 (E): H 8.307 8.307 8.109 0.198 RESID 379 (G): N 107.427 107.427 107.115 0.312 RESID 379 (G): C 175.176 175.176 176.032 -0.856 RESID 379 (G): CA 46.613 46.613 46.796 -0.183 RESID 379 (G): H 8.275 8.275 8.231 0.044 RESID 380 (A): N 123.205 123.205 124.231 -1.026 RESID 380 (A): HA 4.162 4.162 4.147 0.015 RESID 380 (A): C 179.154 179.154 179.540 -0.386 RESID 380 (A): CA 54.232 54.232 54.821 -0.589 RESID 380 (A): CB 18.668 18.668 18.543 0.126 RESID 380 (A): H 8.007 8.007 8.552 -0.545 RESID 381 (E): N 117.360 117.360 116.009 1.351 RESID 381 (E): HA 4.099 4.099 4.158 -0.059 RESID 381 (E): C 177.811 177.811 177.700 0.111 RESID 381 (E): CA 58.259 58.259 57.982 0.277 RESID 381 (E): CB 29.785 29.785 29.662 0.123 RESID 381 (E): H 8.169 8.169 8.024 0.145 RESID 382 (K): N 118.942 118.942 116.802 2.140 RESID 382 (K): HA 4.075 4.075 4.211 -0.136 RESID 382 (K): C 177.619 177.619 178.253 -0.634 RESID 382 (K): CA 58.343 58.343 57.604 0.739 RESID 382 (K): CB 32.809 32.809 32.966 -0.157 RESID 382 (K): H 7.924 7.924 7.884 0.040 RESID 383 (I): N 117.682 117.682 113.486 4.196 RESID 383 (I): C 176.554 176.554 176.980 -0.426 RESID 383 (I): CA 62.277 62.277 61.685 0.592 RESID 383 (I): CB 38.519 38.519 39.147 -0.628 RESID 383 (I): H 7.614 7.614 7.430 0.184 RESID 384 (K): N 122.252 122.252 122.941 -0.689 RESID 384 (K): HA 4.197 4.197 4.371 -0.174 RESID 384 (K): C 176.520 176.520 175.407 1.113 RESID 384 (K): CA 57.090 57.090 55.965 1.125 RESID 384 (K): CB 33.078 33.078 30.702 2.376 RESID 384 (K): H 7.878 7.878 8.459 -0.581 RESID 385 (K): N 120.582 120.582 121.463 -0.881 RESID 385 (K): HA 4.256 4.256 4.610 -0.354 RESID 385 (K): C 176.066 176.066 175.692 0.374 RESID 385 (K): CA 56.639 56.639 55.288 1.351 RESID 385 (K): CB 33.319 33.319 35.599 -2.280 RESID 385 (K): H 7.928 7.928 7.978 -0.050 RESID 386 (K): N 122.326 122.326 123.020 -0.694 RESID 386 (K): HA 4.248 4.248 4.348 -0.100 RESID 386 (K): C 175.298 175.298 176.334 -1.036 RESID 386 (K): CA 56.839 56.839 56.784 0.055 RESID 386 (K): CB 33.303 33.303 32.404 0.899 RESID 386 (K): H 8.082 8.082 8.354 -0.272 N HA C CA CB H RESID -2 (M): -1.784 -0.163 0.302 0.805 -0.627 0.222 RESID -1 (A): -4.707 -0.021 1.276 0.117 0.728 -0.220 RESID 313 (R): -0.217 -0.001 -1.286 -1.619 0.157 -0.512 RESID 314 (Q): 1.525 -0.071 -2.184 -1.183 1.339 0.095 RESID 315 (K): -1.408 0.124 -1.780 -1.726 1.140 -0.249 RESID 316 (Y): 0.784 0.370 -1.450 -3.238 0.786 0.168 RESID 317 (A): 3.110 0.267 -0.591 -1.086 0.648 -0.026 RESID 318 (E): -0.672 -0.034 -0.703 0.074 -0.071 0.192 RESID 319 (E): -0.097 0.037 -0.631 0.542 0.639 -0.162 RESID 320 (E): -0.059 -0.102 -0.518 0.860 0.261 -0.234 RESID 321 (L): -2.443 0.250 -0.339 -0.314 -0.037 -0.547 RESID 322 (E): 1.565 0.076 -0.137 0.208 0.170 -0.019 RESID 323 (Q): -1.307 -0.061 0.505 0.398 -0.201 -0.103 RESID 324 (V): 4.232 -0.018 -0.288 0.499 0.699 -0.608 RESID 325 (R): -0.590 -0.170 -0.118 1.240 0.644 0.406 RESID 326 (E): -2.331 0.041 -0.342 0.200 0.104 -0.227 RESID 327 (A): 0.310 -0.010 0.897 0.364 -0.547 -0.479 RESID 328 (L): -0.243 0.032 0.323 0.454 0.748 0.432 RESID 329 (R): 1.729 -0.027 0.657 -0.096 0.376 0.169 RESID 330 (K): -1.041 -0.125 0.455 0.987 0.521 -0.461 RESID 331 (A): 0.734 -0.103 -0.771 0.008 -0.401 0.046 RESID 332 (E): -1.102 -0.695 -1.201 0.043 -0.546 0.131 RESID 333 (K): -1.033 -0.089 0.484 -0.159 0.146 -0.745 RESID 334 (E): -0.176 -0.008 0.289 -0.042 0.044 -0.114 RESID 335 (L): 0.074 -0.193 0.478 -0.315 -0.261 0.105 RESID 336 (E): -0.899 -0.290 -1.125 -0.292 0.558 -0.480 RESID 337 (S): -3.021 -0.001 -1.790 -1.967 0.634 -0.835 RESID 338 (H): -1.867 -0.230 -1.931 -1.512 -1.559 -0.436 RESID 339 (S): -1.363 0.006 -0.591 -0.026 0.725 -0.397 RESID 340 (S): -1.440 0.438 -0.878 -1.123 0.732 0.190 RESID 341 (W): 1.964 -0.014 0.361 -0.248 -1.216 0.657 RESID 342 (Y): 3.667 0.311 -0.729 -1.170 2.903 0.066 RESID 343 (A): -3.114 ----- ----- 1.430 -1.546 -0.434 RESID 344 (P): ----- -0.261 0.158 2.938 -1.291 ----- RESID 345 (E): -2.524 0.112 -0.371 0.102 0.054 -0.093 RESID 346 (A): 0.118 -0.092 -0.348 0.222 0.752 -0.724 RESID 347 (L): -1.077 -0.485 0.703 0.146 -0.091 -0.153 RESID 348 (Q): -0.859 -0.083 -0.284 0.340 -0.021 -0.099 RESID 349 (K): -0.741 -0.130 -0.129 1.113 0.059 -0.667 RESID 350 (W): -1.894 -0.071 1.178 0.549 -0.146 -0.099 RESID 351 (L): 1.618 0.994 -0.512 1.589 0.492 0.568 RESID 352 (Q): -3.571 -0.032 -0.045 0.327 -0.315 -0.159 RESID 353 (L): 1.260 -0.010 -0.230 0.138 0.393 -0.085 RESID 354 (T): -3.654 ----- -0.550 -0.779 0.489 0.083 RESID 355 (H): -1.535 ----- ----- -0.988 3.142 -0.667 RESID 356 (E): ----- 0.181 0.072 0.701 -0.308 ----- RESID 357 (V): -0.822 -0.191 -0.387 -0.531 -0.356 -0.024 RESID 358 (E): -0.765 -0.084 -0.676 0.403 0.105 -0.761 RESID 359 (V): -2.446 -0.432 -2.349 1.224 1.195 -0.232 RESID 360 (Q): -1.881 0.199 0.074 0.290 -0.011 -0.196 RESID 361 (Y): 1.078 -0.037 -0.760 -0.363 0.081 0.045 RESID 362 (Y): -1.728 -0.043 0.311 1.118 0.205 -0.123 RESID 363 (N): -0.193 0.584 0.852 0.664 0.079 0.651 RESID 364 (I): 0.256 -0.070 0.722 0.807 0.569 0.183 RESID 365 (K): 1.736 0.039 0.685 -0.568 -0.608 -0.566 RESID 366 (K): -0.638 ----- ----- -0.262 -0.252 -0.066 RESID 367 (Q): ----- 0.063 -0.081 0.354 0.724 ----- RESID 368 (N): -2.175 0.024 -0.622 0.034 0.754 -0.070 RESID 369 (A): 0.370 0.036 -0.037 -0.042 -0.108 -0.575 RESID 370 (E): -0.648 -0.025 -0.668 0.094 -0.123 0.015 RESID 371 (K): -0.909 -0.113 -0.752 1.406 0.150 0.032 RESID 372 (Q): -3.153 -0.101 -0.275 -0.138 0.211 -0.414 RESID 373 (L): -0.186 0.133 -0.222 0.063 0.304 -0.526 RESID 374 (L): -0.840 0.207 0.804 -0.356 -0.150 -0.090 RESID 375 (V): 3.855 0.078 0.682 -0.546 0.711 -0.152 RESID 376 (A): 0.298 0.081 0.398 -0.827 0.044 -0.209 RESID 377 (K): -0.442 0.097 -0.772 -0.574 0.691 -0.370 RESID 378 (E): 1.651 0.021 -0.577 -0.787 0.477 0.198 RESID 379 (G): 0.312 ----- -0.856 -0.183 ----- 0.044 RESID 380 (A): -1.026 0.015 -0.386 -0.589 0.126 -0.545 RESID 381 (E): 1.351 -0.059 0.111 0.277 0.123 0.145 RESID 382 (K): 2.140 -0.136 -0.634 0.739 -0.157 0.040 RESID 383 (I): 4.196 ----- -0.426 0.592 -0.628 0.184 RESID 384 (K): -0.689 -0.174 1.113 1.125 2.376 -0.581 RESID 385 (K): -0.881 -0.354 0.374 1.351 -2.280 -0.050 RESID 386 (K): -0.694 -0.100 -1.036 0.055 0.899 -0.272 DATA CS_STAT_INFO N RMS: 1.854 ppm Count: 73 Average Difference: 0.369 +/- 1.829 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 73 Average Difference: 0.006 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 74 Average Difference: 0.247 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 77 Average Difference: -0.061 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 76 Average Difference: -0.224 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 73 Average Difference: 0.148 +/- 0.337 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.527 0.104 RESID -3 (H): C 174.845 174.845 174.143 0.702 RESID -3 (H): CA 56.103 56.103 55.476 0.627 RESID -3 (H): CB 29.948 29.948 29.544 0.404 RESID -2 (M): N 121.300 121.300 123.870 -2.570 RESID -2 (M): HA 4.386 4.386 4.548 -0.162 RESID -2 (M): C 175.874 175.874 175.824 0.050 RESID -2 (M): CA 55.898 55.898 54.840 1.058 RESID -2 (M): CB 33.203 33.203 34.002 -0.799 RESID -2 (M): H 8.297 8.297 8.130 0.167 RESID -1 (A): N 124.904 124.904 130.081 -5.177 RESID -1 (A): HA 4.285 4.285 4.354 -0.069 RESID -1 (A): C 177.793 177.793 176.409 1.384 RESID -1 (A): CA 53.001 53.001 52.218 0.783 RESID -1 (A): CB 19.357 19.357 17.298 2.059 RESID -1 (A): H 8.311 8.311 8.643 -0.332 RESID 313 (R): N 121.930 121.930 122.192 -0.262 RESID 313 (R): HA 4.244 4.244 4.153 0.091 RESID 313 (R): C 176.677 176.677 177.860 -1.183 RESID 313 (R): CA 57.250 57.250 58.867 -1.617 RESID 313 (R): CB 30.578 30.578 30.431 0.147 RESID 313 (R): H 8.234 8.234 7.947 0.287 RESID 314 (Q): N 120.172 120.172 118.707 1.465 RESID 314 (Q): HA 4.149 4.149 4.093 0.056 RESID 314 (Q): C 176.188 176.188 177.950 -1.762 RESID 314 (Q): CA 57.285 57.285 59.136 -1.851 RESID 314 (Q): CB 29.197 29.197 28.201 0.996 RESID 314 (Q): H 8.194 8.194 8.349 -0.155 RESID 315 (K): N 120.875 120.875 121.028 -0.153 RESID 315 (K): HA 4.176 4.176 4.258 -0.082 RESID 315 (K): C 176.868 176.868 178.947 -2.079 RESID 315 (K): CA 57.175 57.175 59.393 -2.218 RESID 315 (K): CB 32.980 32.980 32.198 0.782 RESID 315 (K): H 8.041 8.041 7.683 0.358 RESID 316 (Y): N 119.630 119.630 118.863 0.767 RESID 316 (Y): HA 4.488 4.488 4.171 0.317 RESID 316 (Y): C 176.607 176.607 177.986 -1.379 RESID 316 (Y): CA 58.849 58.849 61.536 -2.687 RESID 316 (Y): CB 38.701 38.701 37.805 0.896 RESID 316 (Y): H 8.051 8.051 7.811 0.240 RESID 317 (A): N 123.747 123.747 121.291 2.456 RESID 317 (A): HA 4.196 4.196 3.947 0.249 RESID 317 (A): C 179.032 179.032 179.795 -0.763 RESID 317 (A): CA 54.309 54.309 55.459 -1.150 RESID 317 (A): CB 18.668 18.668 17.947 0.721 RESID 317 (A): H 8.319 8.319 8.578 -0.259 RESID 318 (E): N 118.341 118.341 118.837 -0.496 RESID 318 (E): HA 3.965 3.965 3.921 0.044 RESID 318 (E): C 178.247 178.247 179.316 -1.069 RESID 318 (E): CA 59.706 59.706 59.751 -0.044 RESID 318 (E): CB 29.592 29.592 29.482 0.110 RESID 318 (E): H 8.581 8.581 8.234 0.347 RESID 319 (E): N 118.808 118.808 118.749 0.059 RESID 319 (E): HA 4.060 4.060 3.985 0.075 RESID 319 (E): C 178.875 178.875 179.381 -0.506 RESID 319 (E): CA 59.681 59.681 59.112 0.569 RESID 319 (E): CB 29.673 29.673 29.018 0.655 RESID 319 (E): H 8.301 8.301 8.523 -0.222 RESID 320 (E): N 119.996 119.996 119.539 0.457 RESID 320 (E): HA 4.040 4.040 4.049 -0.009 RESID 320 (E): C 178.509 178.509 179.122 -0.613 RESID 320 (E): CA 59.528 59.528 59.002 0.526 RESID 320 (E): CB 29.564 29.564 29.376 0.188 RESID 320 (E): H 8.144 8.144 8.405 -0.261 RESID 321 (L): N 119.147 119.147 121.168 -2.021 RESID 321 (L): HA 4.115 4.115 3.948 0.167 RESID 321 (L): C 178.683 178.683 178.725 -0.042 RESID 321 (L): CA 57.986 57.986 58.416 -0.430 RESID 321 (L): CB 41.942 41.942 41.822 0.120 RESID 321 (L): H 8.018 8.018 8.523 -0.505 RESID 322 (E): N 119.055 119.055 118.471 0.584 RESID 322 (E): HA 4.040 4.040 3.978 0.062 RESID 322 (E): C 179.032 179.032 179.181 -0.149 RESID 322 (E): CA 59.595 59.595 59.347 0.248 RESID 322 (E): CB 29.122 29.122 29.492 -0.370 RESID 322 (E): H 8.082 8.082 8.277 -0.195 RESID 323 (Q): N 118.092 118.092 120.120 -2.028 RESID 323 (Q): HA 4.047 4.047 4.022 0.025 RESID 323 (Q): C 179.154 179.154 178.632 0.522 RESID 323 (Q): CA 59.318 59.318 59.183 0.135 RESID 323 (Q): CB 28.449 28.449 28.846 -0.397 RESID 323 (Q): H 7.841 7.841 8.269 -0.428 RESID 324 (V): N 121.608 121.608 117.003 4.605 RESID 324 (V): HA 3.625 3.625 3.669 -0.044 RESID 324 (V): C 177.497 177.497 178.044 -0.547 RESID 324 (V): CA 66.727 66.727 66.233 0.494 RESID 324 (V): CB 31.670 31.670 30.887 0.783 RESID 324 (V): H 7.997 7.997 8.517 -0.520 RESID 325 (R): N 119.044 119.044 120.055 -1.011 RESID 325 (R): HA 3.904 3.904 4.031 -0.127 RESID 325 (R): C 178.317 178.317 178.489 -0.172 RESID 325 (R): CA 60.599 60.599 59.736 0.862 RESID 325 (R): CB 30.212 30.212 29.651 0.561 RESID 325 (R): H 8.372 8.372 8.134 0.238 RESID 326 (E): N 118.063 118.063 120.142 -2.079 RESID 326 (E): HA 4.094 4.094 4.130 -0.036 RESID 326 (E): C 178.613 178.613 178.812 -0.199 RESID 326 (E): CA 59.313 59.313 59.077 0.236 RESID 326 (E): CB 29.274 29.274 29.458 -0.184 RESID 326 (E): H 8.076 8.076 8.329 -0.253 RESID 327 (A): N 123.324 123.324 124.186 -0.862 RESID 327 (A): HA 4.090 4.090 4.142 -0.052 RESID 327 (A): C 180.969 180.969 179.571 1.398 RESID 327 (A): CA 55.584 55.584 55.304 0.280 RESID 327 (A): CB 17.696 17.696 18.278 -0.582 RESID 327 (A): H 8.004 8.004 8.585 -0.581 RESID 328 (L): N 119.249 119.249 119.687 -0.438 RESID 328 (L): HA 4.135 4.135 4.082 0.053 RESID 328 (L): C 179.643 179.643 179.237 0.406 RESID 328 (L): CA 58.193 58.193 57.885 0.308 RESID 328 (L): CB 41.725 41.725 40.985 0.740 RESID 328 (L): H 8.553 8.553 8.101 0.452 RESID 329 (R): N 120.249 120.249 118.497 1.752 RESID 329 (R): HA 4.121 4.121 4.445 -0.324 RESID 329 (R): C 179.503 179.503 179.053 0.450 RESID 329 (R): CA 59.723 59.723 59.371 0.352 RESID 329 (R): CB 30.282 30.282 29.978 0.304 RESID 329 (R): H 8.279 8.279 8.127 0.152 RESID 330 (K): N 119.850 119.850 120.674 -0.824 RESID 330 (K): HA 3.953 3.953 4.039 -0.086 RESID 330 (K): C 179.032 179.032 178.585 0.447 RESID 330 (K): CA 59.822 59.822 58.955 0.867 RESID 330 (K): CB 32.437 32.437 31.865 0.572 RESID 330 (K): H 8.084 8.084 8.460 -0.376 RESID 331 (A): N 122.296 122.296 121.216 1.080 RESID 331 (A): HA 4.072 4.072 4.093 -0.021 RESID 331 (A): C 179.276 179.276 179.754 -0.478 RESID 331 (A): CA 55.218 55.218 55.219 -0.001 RESID 331 (A): CB 17.969 17.969 18.608 -0.639 RESID 331 (A): H 8.156 8.156 8.019 0.137 RESID 332 (E): N 118.063 118.063 118.941 -0.878 RESID 332 (E): HA 3.527 3.527 4.144 -0.617 RESID 332 (E): C 178.142 178.142 179.275 -1.133 RESID 332 (E): CA 59.750 59.750 59.586 0.165 RESID 332 (E): CB 29.014 29.014 29.428 -0.414 RESID 332 (E): H 8.311 8.311 8.161 0.150 RESID 333 (K): N 117.403 117.403 118.740 -1.337 RESID 333 (K): HA 4.006 4.006 4.264 -0.258 RESID 333 (K): C 179.660 179.660 179.049 0.611 RESID 333 (K): CA 58.480 58.480 59.157 -0.677 RESID 333 (K): CB 31.946 31.946 32.067 -0.121 RESID 333 (K): H 7.694 7.694 8.266 -0.572 RESID 334 (E): N 120.483 120.483 120.455 0.028 RESID 334 (E): HA 4.050 4.050 4.094 -0.044 RESID 334 (E): C 179.102 179.102 178.704 0.398 RESID 334 (E): CA 59.175 59.175 59.389 -0.214 RESID 334 (E): CB 29.152 29.152 29.628 -0.475 RESID 334 (E): H 7.911 7.911 7.909 0.002 RESID 335 (L): N 120.905 120.905 121.188 -0.283 RESID 335 (L): HA 3.902 3.902 4.045 -0.143 RESID 335 (L): C 179.311 179.311 178.833 0.478 RESID 335 (L): CA 58.231 58.231 58.393 -0.162 RESID 335 (L): CB 41.680 41.680 41.662 0.018 RESID 335 (L): H 8.179 8.179 8.062 0.117 RESID 336 (E): N 117.321 117.321 118.529 -1.208 RESID 336 (E): HA 3.909 3.909 4.143 -0.234 RESID 336 (E): C 178.369 178.369 180.019 -1.650 RESID 336 (E): CA 58.703 58.703 58.907 -0.204 RESID 336 (E): CB 29.667 29.667 28.925 0.742 RESID 336 (E): H 8.133 8.133 8.555 -0.422 RESID 337 (S): N 112.613 112.613 116.087 -3.474 RESID 337 (S): HA 4.247 4.247 4.222 0.025 RESID 337 (S): C 174.792 174.792 175.534 -0.742 RESID 337 (S): CA 59.939 59.939 60.844 -0.905 RESID 337 (S): CB 63.686 63.686 63.090 0.596 RESID 337 (S): H 7.784 7.784 8.182 -0.398 RESID 338 (H): N 118.649 118.649 118.999 -0.350 RESID 338 (H): HA 4.672 4.672 4.628 0.044 RESID 338 (H): C 174.827 174.827 177.451 -2.624 RESID 338 (H): CA 55.514 55.514 58.877 -3.363 RESID 338 (H): CB 28.796 28.796 30.864 -2.068 RESID 338 (H): H 7.827 7.827 8.405 -0.578 RESID 339 (S): N 115.440 115.440 116.553 -1.113 RESID 339 (S): HA 4.269 4.269 4.460 -0.191 RESID 339 (S): C 175.159 175.159 175.717 -0.558 RESID 339 (S): CA 60.454 60.454 60.739 -0.285 RESID 339 (S): CB 63.508 63.508 62.179 1.329 RESID 339 (S): H 7.950 7.950 8.632 -0.682 RESID 340 (S): N 115.411 115.411 116.936 -1.525 RESID 340 (S): HA 4.334 4.334 4.081 0.253 RESID 340 (S): C 174.531 174.531 174.820 -0.289 RESID 340 (S): CA 59.460 59.460 60.495 -1.034 RESID 340 (S): CB 63.644 63.644 63.143 0.501 RESID 340 (S): H 8.110 8.110 7.952 0.158 RESID 341 (W): N 121.124 121.124 121.290 -0.166 RESID 341 (W): HA 4.520 4.520 4.539 -0.019 RESID 341 (W): C 175.473 175.473 175.546 -0.073 RESID 341 (W): CA 57.359 57.359 58.429 -1.070 RESID 341 (W): CB 29.552 29.552 31.492 -1.940 RESID 341 (W): H 7.937 7.937 7.516 0.421 RESID 342 (Y): N 118.854 118.854 116.658 2.196 RESID 342 (Y): HA 4.485 4.485 4.313 0.172 RESID 342 (Y): C 174.565 174.565 174.960 -0.395 RESID 342 (Y): CA 57.243 57.243 59.058 -1.815 RESID 342 (Y): CB 39.528 39.528 36.672 2.856 RESID 342 (Y): H 7.490 7.490 8.015 -0.525 RESID 343 (A): N 125.050 125.050 128.568 -3.518 RESID 343 (A): CA 51.389 51.389 50.617 0.772 RESID 343 (A): CB 18.275 18.275 19.265 -0.990 RESID 343 (A): H 7.910 7.910 8.320 -0.410 RESID 344 (P): HA 4.225 4.225 4.621 -0.396 RESID 344 (P): C 178.317 178.317 178.161 0.156 RESID 344 (P): CA 65.458 65.458 62.463 2.995 RESID 344 (P): CB 31.514 31.514 32.902 -1.388 RESID 345 (E): N 117.213 117.213 119.117 -1.904 RESID 345 (E): HA 4.029 4.029 4.059 -0.030 RESID 345 (E): C 178.177 178.177 178.646 -0.469 RESID 345 (E): CA 59.744 59.744 59.813 -0.069 RESID 345 (E): CB 29.133 29.133 29.273 -0.140 RESID 345 (E): H 8.846 8.846 8.777 0.069 RESID 346 (A): N 121.754 121.754 121.688 0.066 RESID 346 (A): HA 4.094 4.094 4.167 -0.073 RESID 346 (A): C 179.398 179.398 179.679 -0.281 RESID 346 (A): CA 55.146 55.146 54.961 0.185 RESID 346 (A): CB 18.576 18.576 17.786 0.790 RESID 346 (A): H 7.827 7.827 8.537 -0.710 RESID 347 (L): N 118.180 118.180 119.193 -1.013 RESID 347 (L): HA 3.782 3.782 4.131 -0.349 RESID 347 (L): C 179.468 179.468 178.776 0.692 RESID 347 (L): CA 58.163 58.163 57.930 0.233 RESID 347 (L): CB 41.915 41.915 41.922 -0.007 RESID 347 (L): H 7.712 7.712 7.806 -0.094 RESID 348 (Q): N 118.557 118.557 119.288 -0.731 RESID 348 (Q): HA 3.933 3.933 3.930 0.003 RESID 348 (Q): C 178.596 178.596 178.492 0.104 RESID 348 (Q): CA 59.698 59.698 59.359 0.339 RESID 348 (Q): CB 28.615 28.615 28.571 0.044 RESID 348 (Q): H 8.080 8.080 8.229 -0.149 RESID 349 (K): N 118.707 118.707 120.646 -1.939 RESID 349 (K): HA 4.062 4.062 4.072 -0.010 RESID 349 (K): C 178.299 178.299 178.295 0.004 RESID 349 (K): CA 59.581 59.581 59.187 0.394 RESID 349 (K): CB 32.100 32.100 32.133 -0.034 RESID 349 (K): H 7.893 7.893 8.450 -0.557 RESID 350 (W): N 120.963 120.963 121.019 -0.056 RESID 350 (W): HA 4.210 4.210 4.286 -0.076 RESID 350 (W): C 179.084 179.084 178.067 1.017 RESID 350 (W): CA 61.477 61.477 60.442 1.035 RESID 350 (W): CB 29.157 29.157 29.316 -0.159 RESID 350 (W): H 8.231 8.231 8.319 -0.088 RESID 351 (L): N 120.875 120.875 120.626 0.249 RESID 351 (L): HA 4.144 4.144 3.207 0.937 RESID 351 (L): C 178.509 178.509 178.485 0.024 RESID 351 (L): CA 58.257 58.257 56.645 1.612 RESID 351 (L): CB 41.861 41.861 41.155 0.706 RESID 351 (L): H 8.788 8.788 8.012 0.776 RESID 352 (Q): N 116.803 116.803 120.001 -3.198 RESID 352 (Q): HA 3.964 3.964 4.025 -0.061 RESID 352 (Q): C 178.561 178.561 178.315 0.246 RESID 352 (Q): CA 59.567 59.567 58.670 0.897 RESID 352 (Q): CB 28.446 28.446 28.165 0.281 RESID 352 (Q): H 8.041 8.041 8.251 -0.210 RESID 353 (L): N 121.080 121.080 119.933 1.147 RESID 353 (L): HA 4.051 4.051 4.032 0.019 RESID 353 (L): C 178.666 178.666 179.145 -0.479 RESID 353 (L): CA 58.389 58.389 58.480 -0.090 RESID 353 (L): CB 42.170 42.170 41.392 0.778 RESID 353 (L): H 8.344 8.344 8.571 -0.227 RESID 354 (T): N 111.749 111.749 115.227 -3.478 RESID 354 (T): C 175.857 175.857 176.611 -0.754 RESID 354 (T): CA 66.706 66.706 67.164 -0.458 RESID 354 (T): CB 68.681 68.681 67.954 0.727 RESID 354 (T): H 8.188 8.188 7.967 0.221 RESID 355 (H): N 119.352 119.352 121.320 -1.968 RESID 355 (H): CA 59.217 59.217 60.406 -1.189 RESID 355 (H): CB 33.204 33.204 30.207 2.997 RESID 355 (H): H 7.928 7.928 8.594 -0.666 RESID 356 (E): HA 3.924 3.924 3.864 0.060 RESID 356 (E): C 179.154 179.154 179.178 -0.024 RESID 356 (E): CA 59.734 59.734 58.921 0.813 RESID 356 (E): CB 29.227 29.227 29.041 0.186 RESID 357 (V): N 119.311 119.311 119.493 -0.182 RESID 357 (V): HA 3.516 3.516 3.849 -0.333 RESID 357 (V): C 177.479 177.479 178.223 -0.744 RESID 357 (V): CA 66.803 66.803 66.585 0.218 RESID 357 (V): CB 31.536 31.536 31.494 0.042 RESID 357 (V): H 8.201 8.201 8.375 -0.174 RESID 358 (E): N 119.674 119.674 120.809 -1.135 RESID 358 (E): HA 4.040 4.040 4.146 -0.106 RESID 358 (E): C 178.892 178.892 179.496 -0.604 RESID 358 (E): CA 60.171 60.171 59.797 0.374 RESID 358 (E): CB 29.422 29.422 29.182 0.240 RESID 358 (E): H 7.975 7.975 8.651 -0.676 RESID 359 (V): N 118.356 118.356 121.302 -2.946 RESID 359 (V): HA 3.631 3.631 3.983 -0.352 RESID 359 (V): C 176.031 176.031 178.186 -2.155 RESID 359 (V): CA 66.749 66.749 66.637 0.112 RESID 359 (V): CB 32.069 32.069 31.390 0.679 RESID 359 (V): H 8.071 8.071 8.167 -0.096 RESID 360 (Q): N 119.015 119.015 120.595 -1.580 RESID 360 (Q): HA 4.127 4.127 3.913 0.214 RESID 360 (Q): C 178.369 178.369 178.216 0.153 RESID 360 (Q): CA 59.037 59.037 58.628 0.409 RESID 360 (Q): CB 28.209 28.209 28.215 -0.006 RESID 360 (Q): H 8.073 8.073 8.106 -0.033 RESID 361 (Y): N 120.172 120.172 119.006 1.166 RESID 361 (Y): HA 4.083 4.083 4.125 -0.041 RESID 361 (Y): C 177.200 177.200 178.059 -0.859 RESID 361 (Y): CA 61.748 61.748 62.030 -0.282 RESID 361 (Y): CB 38.352 38.352 38.346 0.006 RESID 361 (Y): H 8.723 8.723 8.752 -0.029 RESID 362 (Y): N 118.707 118.707 120.722 -2.015 RESID 362 (Y): HA 3.973 3.973 4.028 -0.055 RESID 362 (Y): C 177.723 177.723 177.309 0.414 RESID 362 (Y): CA 62.004 62.004 60.937 1.067 RESID 362 (Y): CB 37.937 37.937 37.586 0.351 RESID 362 (Y): H 8.421 8.421 8.629 -0.208 RESID 363 (N): N 117.671 117.671 118.028 -0.357 RESID 363 (N): HA 4.353 4.353 3.684 0.669 RESID 363 (N): C 177.880 177.880 176.996 0.884 RESID 363 (N): CA 56.777 56.777 55.690 1.087 RESID 363 (N): CB 38.580 38.580 37.833 0.747 RESID 363 (N): H 8.305 8.305 7.627 0.678 RESID 364 (I): N 121.461 121.461 120.429 1.032 RESID 364 (I): HA 3.699 3.699 3.679 0.020 RESID 364 (I): C 178.194 178.194 177.440 0.754 RESID 364 (I): CA 65.098 65.098 64.380 0.718 RESID 364 (I): CB 38.100 38.100 37.543 0.557 RESID 364 (I): H 8.201 8.201 7.991 0.210 RESID 365 (K): N 120.861 120.861 119.239 1.622 RESID 365 (K): HA 4.076 4.076 4.019 0.057 RESID 365 (K): C 179.433 179.433 178.821 0.612 RESID 365 (K): CA 59.315 59.315 59.855 -0.540 RESID 365 (K): CB 31.752 31.752 32.385 -0.633 RESID 365 (K): H 8.103 8.103 8.491 -0.388 RESID 366 (K): N 120.289 120.289 120.969 -0.680 RESID 366 (K): CA 59.630 59.630 59.858 -0.227 RESID 366 (K): CB 32.281 32.281 32.578 -0.297 RESID 366 (K): H 8.297 8.297 8.507 -0.210 RESID 367 (Q): HA 4.083 4.083 3.993 0.090 RESID 367 (Q): C 178.509 178.509 178.408 0.101 RESID 367 (Q): CA 59.022 59.022 58.624 0.398 RESID 367 (Q): CB 28.992 28.992 28.215 0.777 RESID 368 (N): N 117.931 117.931 119.523 -1.592 RESID 368 (N): HA 4.454 4.454 4.386 0.068 RESID 368 (N): C 177.078 177.078 177.050 0.028 RESID 368 (N): CA 56.001 56.001 56.077 -0.076 RESID 368 (N): CB 38.648 38.648 38.286 0.362 RESID 368 (N): H 8.289 8.289 8.299 -0.010 RESID 369 (A): N 123.439 123.439 122.431 1.008 RESID 369 (A): HA 4.105 4.105 4.078 0.027 RESID 369 (A): C 179.800 179.800 179.963 -0.163 RESID 369 (A): CA 55.326 55.326 55.336 -0.010 RESID 369 (A): CB 18.150 18.150 18.308 -0.158 RESID 369 (A): H 8.132 8.132 8.529 -0.397 RESID 370 (E): N 117.931 117.931 118.720 -0.789 RESID 370 (E): HA 3.942 3.942 3.931 0.011 RESID 370 (E): C 178.561 178.561 179.168 -0.607 RESID 370 (E): CA 59.533 59.533 59.515 0.018 RESID 370 (E): CB 29.500 29.500 29.593 -0.093 RESID 370 (E): H 8.262 8.262 8.312 -0.050 RESID 371 (K): N 118.722 118.722 119.690 -0.968 RESID 371 (K): HA 4.013 4.013 4.045 -0.032 RESID 371 (K): C 178.215 178.215 178.709 -0.494 RESID 371 (K): CA 59.569 59.569 58.767 0.802 RESID 371 (K): CB 32.353 32.353 32.322 0.031 RESID 371 (K): H 7.974 7.974 7.971 0.003 RESID 372 (Q): N 117.052 117.052 119.488 -2.436 RESID 372 (Q): HA 4.007 4.007 4.086 -0.079 RESID 372 (Q): C 178.317 178.317 178.648 -0.331 RESID 372 (Q): CA 58.653 58.653 59.243 -0.590 RESID 372 (Q): CB 28.578 28.578 28.754 -0.176 RESID 372 (Q): H 7.924 7.924 8.351 -0.427 RESID 373 (L): N 120.216 120.216 120.538 -0.322 RESID 373 (L): HA 4.124 4.124 4.084 0.040 RESID 373 (L): C 178.578 178.578 178.970 -0.392 RESID 373 (L): CA 57.866 57.866 57.504 0.362 RESID 373 (L): CB 41.984 41.984 41.834 0.150 RESID 373 (L): H 7.897 7.897 8.493 -0.596 RESID 374 (L): N 119.894 119.894 121.553 -1.659 RESID 374 (L): HA 4.098 4.098 4.004 0.094 RESID 374 (L): C 179.137 179.137 178.524 0.613 RESID 374 (L): CA 57.895 57.895 58.200 -0.305 RESID 374 (L): CB 41.937 41.937 41.138 0.799 RESID 374 (L): H 7.900 7.900 8.017 -0.117 RESID 375 (V): N 118.561 118.561 114.917 3.644 RESID 375 (V): HA 3.770 3.770 3.723 0.047 RESID 375 (V): C 178.282 178.282 177.766 0.516 RESID 375 (V): CA 65.307 65.307 66.110 -0.803 RESID 375 (V): CB 32.139 32.139 31.290 0.849 RESID 375 (V): H 7.959 7.959 8.111 -0.152 RESID 376 (A): N 123.776 123.776 123.252 0.524 RESID 376 (A): HA 4.166 4.166 4.103 0.063 RESID 376 (A): C 179.625 179.625 179.270 0.355 RESID 376 (A): CA 54.406 54.406 55.190 -0.784 RESID 376 (A): CB 18.263 18.263 18.256 0.007 RESID 376 (A): H 7.973 7.973 8.179 -0.206 RESID 377 (K): N 119.235 119.235 119.783 -0.548 RESID 377 (K): HA 4.083 4.083 4.024 0.059 RESID 377 (K): C 178.212 178.212 178.893 -0.681 RESID 377 (K): CA 58.831 58.831 59.378 -0.547 RESID 377 (K): CB 32.840 32.840 32.160 0.680 RESID 377 (K): H 8.234 8.234 8.533 -0.299 RESID 378 (E): N 119.513 119.513 117.767 1.746 RESID 378 (E): HA 4.127 4.127 4.112 0.015 RESID 378 (E): C 178.578 178.578 179.170 -0.592 RESID 378 (E): CA 58.543 58.543 59.196 -0.653 RESID 378 (E): CB 29.736 29.736 29.139 0.598 RESID 378 (E): H 8.307 8.307 8.151 0.156 RESID 379 (G): N 107.427 107.427 107.691 -0.264 RESID 379 (G): C 175.176 175.176 175.967 -0.791 RESID 379 (G): CA 46.613 46.613 46.962 -0.349 RESID 379 (G): H 8.275 8.275 8.139 0.136 RESID 380 (A): N 123.205 123.205 124.301 -1.096 RESID 380 (A): HA 4.162 4.162 4.063 0.099 RESID 380 (A): C 179.154 179.154 179.843 -0.689 RESID 380 (A): CA 54.232 54.232 55.039 -0.807 RESID 380 (A): CB 18.668 18.668 18.411 0.257 RESID 380 (A): H 8.007 8.007 8.479 -0.472 RESID 381 (E): N 117.360 117.360 117.698 -0.338 RESID 381 (E): HA 4.099 4.099 4.045 0.054 RESID 381 (E): C 177.811 177.811 178.968 -1.157 RESID 381 (E): CA 58.259 58.259 58.913 -0.654 RESID 381 (E): CB 29.785 29.785 29.677 0.108 RESID 381 (E): H 8.169 8.169 8.159 0.010 RESID 382 (K): N 118.942 118.942 118.633 0.309 RESID 382 (K): HA 4.075 4.075 4.216 -0.141 RESID 382 (K): C 177.619 177.619 178.714 -1.095 RESID 382 (K): CA 58.343 58.343 58.308 0.035 RESID 382 (K): CB 32.809 32.809 32.325 0.484 RESID 382 (K): H 7.924 7.924 7.831 0.093 RESID 383 (I): N 117.682 117.682 115.008 2.674 RESID 383 (I): C 176.554 176.554 177.245 -0.691 RESID 383 (I): CA 62.277 62.277 62.780 -0.503 RESID 383 (I): CB 38.519 38.519 38.552 -0.033 RESID 383 (I): H 7.614 7.614 7.823 -0.209 RESID 384 (K): N 122.252 122.252 119.921 2.331 RESID 384 (K): HA 4.197 4.197 4.376 -0.179 RESID 384 (K): C 176.520 176.520 177.472 -0.952 RESID 384 (K): CA 57.090 57.090 57.582 -0.492 RESID 384 (K): CB 33.078 33.078 33.461 -0.383 RESID 384 (K): H 7.878 7.878 8.195 -0.317 RESID 385 (K): N 120.582 120.582 120.974 -0.392 RESID 385 (K): HA 4.256 4.256 4.294 -0.038 RESID 385 (K): C 176.066 176.066 175.639 0.427 RESID 385 (K): CA 56.639 56.639 55.379 1.260 RESID 385 (K): CB 33.319 33.319 31.679 1.640 RESID 385 (K): H 7.928 7.928 8.131 -0.203 RESID 386 (K): N 122.326 122.326 121.684 0.642 RESID 386 (K): HA 4.248 4.248 4.362 -0.114 RESID 386 (K): C 175.298 175.298 176.220 -0.922 RESID 386 (K): CA 56.839 56.839 56.588 0.251 RESID 386 (K): CB 33.303 33.303 33.514 -0.211 RESID 386 (K): H 8.082 8.082 7.567 0.515 N HA C CA CB H RESID -2 (M): -2.570 -0.162 0.050 1.058 -0.799 0.167 RESID -1 (A): -5.177 -0.069 1.384 0.783 2.059 -0.332 RESID 313 (R): -0.262 0.091 -1.183 -1.617 0.147 0.287 RESID 314 (Q): 1.465 0.056 -1.762 -1.851 0.996 -0.155 RESID 315 (K): -0.153 -0.082 -2.079 -2.218 0.782 0.358 RESID 316 (Y): 0.767 0.317 -1.379 -2.687 0.896 0.240 RESID 317 (A): 2.456 0.249 -0.763 -1.150 0.721 -0.259 RESID 318 (E): -0.496 0.044 -1.069 -0.044 0.110 0.347 RESID 319 (E): 0.059 0.075 -0.506 0.569 0.655 -0.222 RESID 320 (E): 0.457 -0.009 -0.613 0.526 0.188 -0.261 RESID 321 (L): -2.021 0.167 -0.042 -0.430 0.120 -0.505 RESID 322 (E): 0.584 0.062 -0.149 0.248 -0.370 -0.195 RESID 323 (Q): -2.028 0.025 0.522 0.135 -0.397 -0.428 RESID 324 (V): 4.605 -0.044 -0.547 0.494 0.783 -0.520 RESID 325 (R): -1.011 -0.127 -0.172 0.862 0.561 0.238 RESID 326 (E): -2.079 -0.036 -0.199 0.236 -0.184 -0.253 RESID 327 (A): -0.862 -0.052 1.398 0.280 -0.582 -0.581 RESID 328 (L): -0.438 0.053 0.406 0.308 0.740 0.452 RESID 329 (R): 1.752 -0.324 0.450 0.352 0.304 0.152 RESID 330 (K): -0.824 -0.086 0.447 0.867 0.572 -0.376 RESID 331 (A): 1.080 -0.021 -0.478 -0.001 -0.639 0.137 RESID 332 (E): -0.878 -0.617 -1.133 0.165 -0.414 0.150 RESID 333 (K): -1.337 -0.258 0.611 -0.677 -0.121 -0.572 RESID 334 (E): 0.028 -0.044 0.398 -0.214 -0.475 0.002 RESID 335 (L): -0.283 -0.143 0.478 -0.162 0.018 0.117 RESID 336 (E): -1.208 -0.234 -1.650 -0.204 0.742 -0.422 RESID 337 (S): -3.474 0.025 -0.742 -0.905 0.596 -0.398 RESID 338 (H): -0.350 0.044 -2.624 -3.363 -2.068 -0.578 RESID 339 (S): -1.113 -0.191 -0.558 -0.285 1.329 -0.682 RESID 340 (S): -1.525 0.253 -0.289 -1.034 0.501 0.158 RESID 341 (W): -0.166 -0.019 -0.073 -1.070 -1.940 0.421 RESID 342 (Y): 2.196 0.172 -0.395 -1.815 2.856 -0.525 RESID 343 (A): -3.518 ----- ----- 0.772 -0.990 -0.410 RESID 344 (P): ----- -0.396 0.156 2.995 -1.388 ----- RESID 345 (E): -1.904 -0.030 -0.469 -0.069 -0.140 0.069 RESID 346 (A): 0.066 -0.073 -0.281 0.185 0.790 -0.710 RESID 347 (L): -1.013 -0.349 0.692 0.233 -0.007 -0.094 RESID 348 (Q): -0.731 0.003 0.104 0.339 0.044 -0.149 RESID 349 (K): -1.939 -0.010 0.004 0.394 -0.034 -0.557 RESID 350 (W): -0.056 -0.076 1.017 1.035 -0.159 -0.088 RESID 351 (L): 0.249 0.937 0.024 1.612 0.706 0.776 RESID 352 (Q): -3.198 -0.061 0.246 0.897 0.281 -0.210 RESID 353 (L): 1.147 0.019 -0.479 -0.090 0.778 -0.227 RESID 354 (T): -3.478 ----- -0.754 -0.458 0.727 0.221 RESID 355 (H): -1.968 ----- ----- -1.189 2.997 -0.666 RESID 356 (E): ----- 0.060 -0.024 0.813 0.186 ----- RESID 357 (V): -0.182 -0.333 -0.744 0.218 0.042 -0.174 RESID 358 (E): -1.135 -0.106 -0.604 0.374 0.240 -0.676 RESID 359 (V): -2.946 -0.352 -2.155 0.112 0.679 -0.096 RESID 360 (Q): -1.580 0.214 0.153 0.409 -0.006 -0.033 RESID 361 (Y): 1.166 -0.041 -0.859 -0.282 0.006 -0.029 RESID 362 (Y): -2.015 -0.055 0.414 1.067 0.351 -0.208 RESID 363 (N): -0.357 0.669 0.884 1.087 0.747 0.678 RESID 364 (I): 1.032 0.020 0.754 0.718 0.557 0.210 RESID 365 (K): 1.622 0.057 0.612 -0.540 -0.633 -0.388 RESID 366 (K): -0.680 ----- ----- -0.227 -0.297 -0.210 RESID 367 (Q): ----- 0.090 0.101 0.398 0.777 ----- RESID 368 (N): -1.592 0.068 0.028 -0.076 0.362 -0.010 RESID 369 (A): 1.008 0.027 -0.163 -0.010 -0.158 -0.397 RESID 370 (E): -0.789 0.011 -0.607 0.018 -0.093 -0.050 RESID 371 (K): -0.968 -0.032 -0.494 0.802 0.031 0.003 RESID 372 (Q): -2.436 -0.079 -0.331 -0.590 -0.176 -0.427 RESID 373 (L): -0.322 0.040 -0.392 0.362 0.150 -0.596 RESID 374 (L): -1.659 0.094 0.613 -0.305 0.799 -0.117 RESID 375 (V): 3.644 0.047 0.516 -0.803 0.849 -0.152 RESID 376 (A): 0.524 0.063 0.355 -0.784 0.007 -0.206 RESID 377 (K): -0.548 0.059 -0.681 -0.547 0.680 -0.299 RESID 378 (E): 1.746 0.015 -0.592 -0.653 0.598 0.156 RESID 379 (G): -0.264 ----- -0.791 -0.349 ----- 0.136 RESID 380 (A): -1.096 0.099 -0.689 -0.807 0.257 -0.472 RESID 381 (E): -0.338 0.054 -1.157 -0.654 0.108 0.010 RESID 382 (K): 0.309 -0.141 -1.095 0.035 0.484 0.093 RESID 383 (I): 2.674 ----- -0.691 -0.503 -0.033 -0.209 RESID 384 (K): 2.331 -0.179 -0.952 -0.492 -0.383 -0.317 RESID 385 (K): -0.392 -0.038 0.427 1.260 1.640 -0.203 RESID 386 (K): 0.642 -0.114 -0.922 0.251 -0.211 0.515 DATA CS_STAT_INFO N RMS: 1.755 ppm Count: 73 Average Difference: 0.435 +/- 1.712 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 73 Average Difference: 0.003 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 74 Average Difference: 0.275 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 77 Average Difference: 0.068 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 76 Average Difference: -0.253 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 73 Average Difference: 0.131 +/- 0.335 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.512 0.119 RESID -3 (H): C 174.845 174.845 174.357 0.488 RESID -3 (H): CA 56.103 56.103 55.860 0.243 RESID -3 (H): CB 29.948 29.948 29.525 0.423 RESID -2 (M): N 121.300 121.300 122.776 -1.476 RESID -2 (M): HA 4.386 4.386 4.703 -0.317 RESID -2 (M): C 175.874 175.874 175.583 0.291 RESID -2 (M): CA 55.898 55.898 52.781 3.117 RESID -2 (M): CB 33.203 33.203 34.950 -1.747 RESID -2 (M): H 8.297 8.297 7.953 0.344 RESID -1 (A): N 124.904 124.904 127.097 -2.193 RESID -1 (A): HA 4.285 4.285 4.545 -0.260 RESID -1 (A): C 177.793 177.793 176.085 1.708 RESID -1 (A): CA 53.001 53.001 52.202 0.799 RESID -1 (A): CB 19.357 19.357 17.932 1.425 RESID -1 (A): H 8.311 8.311 8.517 -0.206 RESID 313 (R): N 121.930 121.930 121.731 0.199 RESID 313 (R): HA 4.244 4.244 4.252 -0.008 RESID 313 (R): C 176.677 176.677 177.885 -1.208 RESID 313 (R): CA 57.250 57.250 57.261 -0.012 RESID 313 (R): CB 30.578 30.578 30.083 0.495 RESID 313 (R): H 8.234 8.234 8.109 0.125 RESID 314 (Q): N 120.172 120.172 119.459 0.713 RESID 314 (Q): HA 4.149 4.149 4.110 0.039 RESID 314 (Q): C 176.188 176.188 178.076 -1.888 RESID 314 (Q): CA 57.285 57.285 59.206 -1.921 RESID 314 (Q): CB 29.197 29.197 28.060 1.137 RESID 314 (Q): H 8.194 8.194 8.316 -0.122 RESID 315 (K): N 120.875 120.875 120.862 0.013 RESID 315 (K): HA 4.176 4.176 4.125 0.051 RESID 315 (K): C 176.868 176.868 178.900 -2.032 RESID 315 (K): CA 57.175 57.175 58.709 -1.534 RESID 315 (K): CB 32.980 32.980 31.896 1.084 RESID 315 (K): H 8.041 8.041 7.608 0.433 RESID 316 (Y): N 119.630 119.630 118.882 0.748 RESID 316 (Y): HA 4.488 4.488 4.143 0.345 RESID 316 (Y): C 176.607 176.607 178.052 -1.445 RESID 316 (Y): CA 58.849 58.849 61.944 -3.095 RESID 316 (Y): CB 38.701 38.701 37.798 0.903 RESID 316 (Y): H 8.051 8.051 7.814 0.237 RESID 317 (A): N 123.747 123.747 121.099 2.648 RESID 317 (A): HA 4.196 4.196 3.936 0.260 RESID 317 (A): C 179.032 179.032 179.843 -0.811 RESID 317 (A): CA 54.309 54.309 55.497 -1.188 RESID 317 (A): CB 18.668 18.668 17.950 0.718 RESID 317 (A): H 8.319 8.319 8.567 -0.248 RESID 318 (E): N 118.341 118.341 118.565 -0.224 RESID 318 (E): HA 3.965 3.965 3.964 0.001 RESID 318 (E): C 178.247 178.247 179.374 -1.127 RESID 318 (E): CA 59.706 59.706 59.673 0.033 RESID 318 (E): CB 29.592 29.592 29.529 0.063 RESID 318 (E): H 8.581 8.581 8.185 0.396 RESID 319 (E): N 118.808 118.808 119.304 -0.496 RESID 319 (E): HA 4.060 4.060 4.013 0.047 RESID 319 (E): C 178.875 178.875 179.454 -0.579 RESID 319 (E): CA 59.681 59.681 59.349 0.332 RESID 319 (E): CB 29.673 29.673 29.195 0.478 RESID 319 (E): H 8.301 8.301 8.544 -0.243 RESID 320 (E): N 119.996 119.996 119.693 0.303 RESID 320 (E): HA 4.040 4.040 4.079 -0.039 RESID 320 (E): C 178.509 178.509 179.047 -0.538 RESID 320 (E): CA 59.528 59.528 58.898 0.630 RESID 320 (E): CB 29.564 29.564 29.410 0.154 RESID 320 (E): H 8.144 8.144 8.583 -0.439 RESID 321 (L): N 119.147 119.147 121.157 -2.010 RESID 321 (L): HA 4.115 4.115 3.936 0.179 RESID 321 (L): C 178.683 178.683 178.808 -0.125 RESID 321 (L): CA 57.986 57.986 58.487 -0.501 RESID 321 (L): CB 41.942 41.942 41.848 0.094 RESID 321 (L): H 8.018 8.018 8.486 -0.468 RESID 322 (E): N 119.055 119.055 117.440 1.615 RESID 322 (E): HA 4.040 4.040 3.964 0.076 RESID 322 (E): C 179.032 179.032 178.847 0.185 RESID 322 (E): CA 59.595 59.595 59.602 -0.007 RESID 322 (E): CB 29.122 29.122 29.425 -0.303 RESID 322 (E): H 8.082 8.082 8.129 -0.047 RESID 323 (Q): N 118.092 118.092 120.049 -1.957 RESID 323 (Q): HA 4.047 4.047 4.107 -0.060 RESID 323 (Q): C 179.154 179.154 178.669 0.485 RESID 323 (Q): CA 59.318 59.318 58.733 0.585 RESID 323 (Q): CB 28.449 28.449 28.254 0.195 RESID 323 (Q): H 7.841 7.841 8.103 -0.262 RESID 324 (V): N 121.608 121.608 117.719 3.889 RESID 324 (V): HA 3.625 3.625 3.718 -0.093 RESID 324 (V): C 177.497 177.497 177.943 -0.446 RESID 324 (V): CA 66.727 66.727 66.317 0.410 RESID 324 (V): CB 31.670 31.670 30.812 0.858 RESID 324 (V): H 7.997 7.997 8.580 -0.583 RESID 325 (R): N 119.044 119.044 119.892 -0.848 RESID 325 (R): HA 3.904 3.904 4.070 -0.166 RESID 325 (R): C 178.317 178.317 178.475 -0.158 RESID 325 (R): CA 60.599 60.599 59.529 1.070 RESID 325 (R): CB 30.212 30.212 29.787 0.425 RESID 325 (R): H 8.372 8.372 8.060 0.312 RESID 326 (E): N 118.063 118.063 119.935 -1.872 RESID 326 (E): HA 4.094 4.094 4.152 -0.058 RESID 326 (E): C 178.613 178.613 178.902 -0.289 RESID 326 (E): CA 59.313 59.313 58.649 0.664 RESID 326 (E): CB 29.274 29.274 29.047 0.227 RESID 326 (E): H 8.076 8.076 8.319 -0.243 RESID 327 (A): N 123.324 123.324 123.665 -0.341 RESID 327 (A): HA 4.090 4.090 4.118 -0.028 RESID 327 (A): C 180.969 180.969 179.945 1.024 RESID 327 (A): CA 55.584 55.584 55.219 0.365 RESID 327 (A): CB 17.696 17.696 18.221 -0.525 RESID 327 (A): H 8.004 8.004 8.395 -0.391 RESID 328 (L): N 119.249 119.249 119.577 -0.328 RESID 328 (L): HA 4.135 4.135 4.080 0.055 RESID 328 (L): C 179.643 179.643 179.291 0.352 RESID 328 (L): CA 58.193 58.193 57.801 0.392 RESID 328 (L): CB 41.725 41.725 40.971 0.754 RESID 328 (L): H 8.553 8.553 8.096 0.457 RESID 329 (R): N 120.249 120.249 118.172 2.077 RESID 329 (R): HA 4.121 4.121 4.149 -0.028 RESID 329 (R): C 179.503 179.503 178.892 0.611 RESID 329 (R): CA 59.723 59.723 59.915 -0.192 RESID 329 (R): CB 30.282 30.282 29.977 0.305 RESID 329 (R): H 8.279 8.279 8.143 0.136 RESID 330 (K): N 119.850 119.850 120.420 -0.570 RESID 330 (K): HA 3.953 3.953 4.116 -0.163 RESID 330 (K): C 179.032 179.032 178.613 0.419 RESID 330 (K): CA 59.822 59.822 58.965 0.857 RESID 330 (K): CB 32.437 32.437 32.253 0.184 RESID 330 (K): H 8.084 8.084 8.507 -0.423 RESID 331 (A): N 122.296 122.296 121.537 0.759 RESID 331 (A): HA 4.072 4.072 4.193 -0.121 RESID 331 (A): C 179.276 179.276 179.743 -0.467 RESID 331 (A): CA 55.218 55.218 55.156 0.062 RESID 331 (A): CB 17.969 17.969 18.657 -0.688 RESID 331 (A): H 8.156 8.156 8.224 -0.068 RESID 332 (E): N 118.063 118.063 119.064 -1.001 RESID 332 (E): HA 3.527 3.527 4.204 -0.677 RESID 332 (E): C 178.142 178.142 179.010 -0.868 RESID 332 (E): CA 59.750 59.750 59.530 0.220 RESID 332 (E): CB 29.014 29.014 29.496 -0.482 RESID 332 (E): H 8.311 8.311 8.179 0.132 RESID 333 (K): N 117.403 117.403 120.013 -2.610 RESID 333 (K): HA 4.006 4.006 4.331 -0.325 RESID 333 (K): C 179.660 179.660 179.093 0.567 RESID 333 (K): CA 58.480 58.480 58.796 -0.316 RESID 333 (K): CB 31.946 31.946 32.264 -0.318 RESID 333 (K): H 7.694 7.694 8.212 -0.518 RESID 334 (E): N 120.483 120.483 120.626 -0.143 RESID 334 (E): HA 4.050 4.050 4.050 -0.000 RESID 334 (E): C 179.102 179.102 178.843 0.259 RESID 334 (E): CA 59.175 59.175 59.303 -0.128 RESID 334 (E): CB 29.152 29.152 29.087 0.065 RESID 334 (E): H 7.911 7.911 8.042 -0.131 RESID 335 (L): N 120.905 120.905 120.517 0.388 RESID 335 (L): HA 3.902 3.902 4.265 -0.363 RESID 335 (L): C 179.311 179.311 179.266 0.045 RESID 335 (L): CA 58.231 58.231 58.500 -0.269 RESID 335 (L): CB 41.680 41.680 41.837 -0.157 RESID 335 (L): H 8.179 8.179 8.116 0.063 RESID 336 (E): N 117.321 117.321 120.088 -2.767 RESID 336 (E): HA 3.909 3.909 4.150 -0.241 RESID 336 (E): C 178.369 178.369 179.184 -0.815 RESID 336 (E): CA 58.703 58.703 58.960 -0.257 RESID 336 (E): CB 29.667 29.667 28.892 0.775 RESID 336 (E): H 8.133 8.133 8.680 -0.547 RESID 337 (S): N 112.613 112.613 115.647 -3.034 RESID 337 (S): HA 4.247 4.247 4.162 0.085 RESID 337 (S): C 174.792 174.792 176.804 -2.012 RESID 337 (S): CA 59.939 59.939 61.767 -1.828 RESID 337 (S): CB 63.686 63.686 63.177 0.509 RESID 337 (S): H 7.784 7.784 8.250 -0.466 RESID 338 (H): N 118.649 118.649 121.217 -2.568 RESID 338 (H): HA 4.672 4.672 4.519 0.153 RESID 338 (H): C 174.827 174.827 177.210 -2.383 RESID 338 (H): CA 55.514 55.514 58.508 -2.994 RESID 338 (H): CB 28.796 28.796 30.265 -1.469 RESID 338 (H): H 7.827 7.827 8.462 -0.635 RESID 339 (S): N 115.440 115.440 115.388 0.052 RESID 339 (S): HA 4.269 4.269 4.241 0.028 RESID 339 (S): C 175.159 175.159 175.724 -0.565 RESID 339 (S): CA 60.454 60.454 60.923 -0.469 RESID 339 (S): CB 63.508 63.508 62.752 0.756 RESID 339 (S): H 7.950 7.950 8.493 -0.543 RESID 340 (S): N 115.411 115.411 115.262 0.149 RESID 340 (S): HA 4.334 4.334 4.003 0.331 RESID 340 (S): C 174.531 174.531 174.615 -0.084 RESID 340 (S): CA 59.460 59.460 60.447 -0.987 RESID 340 (S): CB 63.644 63.644 63.006 0.638 RESID 340 (S): H 8.110 8.110 7.982 0.128 RESID 341 (W): N 121.124 121.124 121.515 -0.391 RESID 341 (W): HA 4.520 4.520 4.440 0.080 RESID 341 (W): C 175.473 175.473 175.068 0.405 RESID 341 (W): CA 57.359 57.359 58.584 -1.225 RESID 341 (W): CB 29.552 29.552 31.709 -2.157 RESID 341 (W): H 7.937 7.937 7.253 0.684 RESID 342 (Y): N 118.854 118.854 114.986 3.868 RESID 342 (Y): HA 4.485 4.485 4.168 0.317 RESID 342 (Y): C 174.565 174.565 174.811 -0.246 RESID 342 (Y): CA 57.243 57.243 58.402 -1.159 RESID 342 (Y): CB 39.528 39.528 36.208 3.320 RESID 342 (Y): H 7.490 7.490 7.843 -0.353 RESID 343 (A): N 125.050 125.050 127.592 -2.542 RESID 343 (A): CA 51.389 51.389 49.715 1.675 RESID 343 (A): CB 18.275 18.275 19.571 -1.296 RESID 343 (A): H 7.910 7.910 8.151 -0.241 RESID 344 (P): HA 4.225 4.225 4.460 -0.235 RESID 344 (P): C 178.317 178.317 178.085 0.232 RESID 344 (P): CA 65.458 65.458 62.574 2.884 RESID 344 (P): CB 31.514 31.514 32.821 -1.307 RESID 345 (E): N 117.213 117.213 119.149 -1.936 RESID 345 (E): HA 4.029 4.029 4.028 0.001 RESID 345 (E): C 178.177 178.177 178.651 -0.474 RESID 345 (E): CA 59.744 59.744 59.354 0.390 RESID 345 (E): CB 29.133 29.133 29.070 0.063 RESID 345 (E): H 8.846 8.846 8.967 -0.121 RESID 346 (A): N 121.754 121.754 122.062 -0.308 RESID 346 (A): HA 4.094 4.094 4.197 -0.103 RESID 346 (A): C 179.398 179.398 179.563 -0.165 RESID 346 (A): CA 55.146 55.146 54.947 0.199 RESID 346 (A): CB 18.576 18.576 17.861 0.715 RESID 346 (A): H 7.827 7.827 8.477 -0.650 RESID 347 (L): N 118.180 118.180 119.907 -1.727 RESID 347 (L): HA 3.782 3.782 4.236 -0.454 RESID 347 (L): C 179.468 179.468 178.792 0.676 RESID 347 (L): CA 58.163 58.163 58.179 -0.016 RESID 347 (L): CB 41.915 41.915 42.020 -0.105 RESID 347 (L): H 7.712 7.712 7.910 -0.198 RESID 348 (Q): N 118.557 118.557 119.370 -0.813 RESID 348 (Q): HA 3.933 3.933 3.953 -0.020 RESID 348 (Q): C 178.596 178.596 178.497 0.099 RESID 348 (Q): CA 59.698 59.698 59.402 0.296 RESID 348 (Q): CB 28.615 28.615 28.552 0.063 RESID 348 (Q): H 8.080 8.080 8.144 -0.064 RESID 349 (K): N 118.707 118.707 121.053 -2.346 RESID 349 (K): HA 4.062 4.062 4.123 -0.061 RESID 349 (K): C 178.299 178.299 178.736 -0.437 RESID 349 (K): CA 59.581 59.581 59.367 0.214 RESID 349 (K): CB 32.100 32.100 32.168 -0.068 RESID 349 (K): H 7.893 7.893 8.475 -0.582 RESID 350 (W): N 120.963 120.963 121.369 -0.406 RESID 350 (W): HA 4.210 4.210 4.299 -0.089 RESID 350 (W): C 179.084 179.084 177.981 1.103 RESID 350 (W): CA 61.477 61.477 60.493 0.984 RESID 350 (W): CB 29.157 29.157 29.376 -0.219 RESID 350 (W): H 8.231 8.231 8.431 -0.200 RESID 351 (L): N 120.875 120.875 120.591 0.284 RESID 351 (L): HA 4.144 4.144 3.154 0.990 RESID 351 (L): C 178.509 178.509 178.440 0.069 RESID 351 (L): CA 58.257 58.257 56.312 1.945 RESID 351 (L): CB 41.861 41.861 41.483 0.378 RESID 351 (L): H 8.788 8.788 8.127 0.661 RESID 352 (Q): N 116.803 116.803 120.185 -3.382 RESID 352 (Q): HA 3.964 3.964 3.961 0.003 RESID 352 (Q): C 178.561 178.561 178.367 0.194 RESID 352 (Q): CA 59.567 59.567 59.338 0.229 RESID 352 (Q): CB 28.446 28.446 28.722 -0.276 RESID 352 (Q): H 8.041 8.041 8.514 -0.473 RESID 353 (L): N 121.080 121.080 119.577 1.503 RESID 353 (L): HA 4.051 4.051 4.069 -0.018 RESID 353 (L): C 178.666 178.666 179.111 -0.445 RESID 353 (L): CA 58.389 58.389 58.250 0.139 RESID 353 (L): CB 42.170 42.170 41.588 0.582 RESID 353 (L): H 8.344 8.344 8.499 -0.155 RESID 354 (T): N 111.749 111.749 115.218 -3.469 RESID 354 (T): C 175.857 175.857 176.383 -0.526 RESID 354 (T): CA 66.706 66.706 67.371 -0.665 RESID 354 (T): CB 68.681 68.681 68.088 0.593 RESID 354 (T): H 8.188 8.188 8.028 0.160 RESID 355 (H): N 119.352 119.352 120.982 -1.630 RESID 355 (H): CA 59.217 59.217 60.209 -0.992 RESID 355 (H): CB 33.204 33.204 30.207 2.997 RESID 355 (H): H 7.928 7.928 8.615 -0.687 RESID 356 (E): HA 3.924 3.924 3.856 0.068 RESID 356 (E): C 179.154 179.154 179.205 -0.051 RESID 356 (E): CA 59.734 59.734 58.872 0.862 RESID 356 (E): CB 29.227 29.227 29.157 0.070 RESID 357 (V): N 119.311 119.311 119.603 -0.292 RESID 357 (V): HA 3.516 3.516 3.745 -0.229 RESID 357 (V): C 177.479 177.479 177.896 -0.417 RESID 357 (V): CA 66.803 66.803 66.950 -0.147 RESID 357 (V): CB 31.536 31.536 31.933 -0.397 RESID 357 (V): H 8.201 8.201 8.358 -0.157 RESID 358 (E): N 119.674 119.674 120.225 -0.551 RESID 358 (E): HA 4.040 4.040 4.139 -0.099 RESID 358 (E): C 178.892 178.892 179.483 -0.591 RESID 358 (E): CA 60.171 60.171 59.718 0.453 RESID 358 (E): CB 29.422 29.422 29.242 0.180 RESID 358 (E): H 7.975 7.975 8.575 -0.600 RESID 359 (V): N 118.356 118.356 121.249 -2.893 RESID 359 (V): HA 3.631 3.631 3.887 -0.256 RESID 359 (V): C 176.031 176.031 178.076 -2.045 RESID 359 (V): CA 66.749 66.749 66.281 0.468 RESID 359 (V): CB 32.069 32.069 31.582 0.487 RESID 359 (V): H 8.071 8.071 8.204 -0.133 RESID 360 (Q): N 119.015 119.015 120.612 -1.597 RESID 360 (Q): HA 4.127 4.127 3.891 0.236 RESID 360 (Q): C 178.369 178.369 178.132 0.237 RESID 360 (Q): CA 59.037 59.037 58.595 0.442 RESID 360 (Q): CB 28.209 28.209 28.094 0.115 RESID 360 (Q): H 8.073 8.073 8.072 0.001 RESID 361 (Y): N 120.172 120.172 118.850 1.322 RESID 361 (Y): HA 4.083 4.083 4.126 -0.043 RESID 361 (Y): C 177.200 177.200 177.977 -0.777 RESID 361 (Y): CA 61.748 61.748 62.066 -0.318 RESID 361 (Y): CB 38.352 38.352 38.295 0.057 RESID 361 (Y): H 8.723 8.723 8.778 -0.055 RESID 362 (Y): N 118.707 118.707 120.807 -2.100 RESID 362 (Y): HA 3.973 3.973 4.012 -0.039 RESID 362 (Y): C 177.723 177.723 177.361 0.362 RESID 362 (Y): CA 62.004 62.004 60.981 1.023 RESID 362 (Y): CB 37.937 37.937 37.624 0.313 RESID 362 (Y): H 8.421 8.421 8.564 -0.143 RESID 363 (N): N 117.671 117.671 118.117 -0.446 RESID 363 (N): HA 4.353 4.353 3.728 0.625 RESID 363 (N): C 177.880 177.880 176.992 0.888 RESID 363 (N): CA 56.777 56.777 55.664 1.113 RESID 363 (N): CB 38.580 38.580 37.865 0.715 RESID 363 (N): H 8.305 8.305 7.781 0.524 RESID 364 (I): N 121.461 121.461 120.312 1.149 RESID 364 (I): HA 3.699 3.699 3.708 -0.009 RESID 364 (I): C 178.194 178.194 177.558 0.636 RESID 364 (I): CA 65.098 65.098 64.261 0.837 RESID 364 (I): CB 38.100 38.100 37.554 0.546 RESID 364 (I): H 8.201 8.201 7.947 0.254 RESID 365 (K): N 120.861 120.861 119.098 1.763 RESID 365 (K): HA 4.076 4.076 4.057 0.019 RESID 365 (K): C 179.433 179.433 178.753 0.680 RESID 365 (K): CA 59.315 59.315 59.709 -0.394 RESID 365 (K): CB 31.752 31.752 32.453 -0.700 RESID 365 (K): H 8.103 8.103 8.584 -0.481 RESID 366 (K): N 120.289 120.289 121.063 -0.774 RESID 366 (K): CA 59.630 59.630 59.891 -0.261 RESID 366 (K): CB 32.281 32.281 32.570 -0.289 RESID 366 (K): H 8.297 8.297 8.470 -0.173 RESID 367 (Q): HA 4.083 4.083 3.997 0.086 RESID 367 (Q): C 178.509 178.509 178.389 0.120 RESID 367 (Q): CA 59.022 59.022 58.522 0.500 RESID 367 (Q): CB 28.992 28.992 28.195 0.798 RESID 368 (N): N 117.931 117.931 119.535 -1.604 RESID 368 (N): HA 4.454 4.454 4.390 0.064 RESID 368 (N): C 177.078 177.078 177.176 -0.098 RESID 368 (N): CA 56.001 56.001 56.100 -0.099 RESID 368 (N): CB 38.648 38.648 38.236 0.412 RESID 368 (N): H 8.289 8.289 8.027 0.262 RESID 369 (A): N 123.439 123.439 122.496 0.943 RESID 369 (A): HA 4.105 4.105 4.081 0.024 RESID 369 (A): C 179.800 179.800 179.853 -0.053 RESID 369 (A): CA 55.326 55.326 55.325 0.001 RESID 369 (A): CB 18.150 18.150 18.319 -0.169 RESID 369 (A): H 8.132 8.132 8.552 -0.420 RESID 370 (E): N 117.931 117.931 118.812 -0.881 RESID 370 (E): HA 3.942 3.942 3.917 0.025 RESID 370 (E): C 178.561 178.561 179.153 -0.592 RESID 370 (E): CA 59.533 59.533 59.557 -0.024 RESID 370 (E): CB 29.500 29.500 29.583 -0.083 RESID 370 (E): H 8.262 8.262 8.335 -0.073 RESID 371 (K): N 118.722 118.722 119.465 -0.743 RESID 371 (K): HA 4.013 4.013 4.034 -0.021 RESID 371 (K): C 178.215 178.215 178.769 -0.554 RESID 371 (K): CA 59.569 59.569 58.686 0.883 RESID 371 (K): CB 32.353 32.353 32.253 0.100 RESID 371 (K): H 7.974 7.974 7.975 -0.001 RESID 372 (Q): N 117.052 117.052 119.691 -2.639 RESID 372 (Q): HA 4.007 4.007 4.006 0.001 RESID 372 (Q): C 178.317 178.317 178.466 -0.149 RESID 372 (Q): CA 58.653 58.653 59.470 -0.817 RESID 372 (Q): CB 28.578 28.578 28.776 -0.198 RESID 372 (Q): H 7.924 7.924 8.317 -0.393 RESID 373 (L): N 120.216 120.216 120.143 0.073 RESID 373 (L): HA 4.124 4.124 4.017 0.107 RESID 373 (L): C 178.578 178.578 179.072 -0.494 RESID 373 (L): CA 57.866 57.866 57.635 0.231 RESID 373 (L): CB 41.984 41.984 41.787 0.197 RESID 373 (L): H 7.897 7.897 8.415 -0.518 RESID 374 (L): N 119.894 119.894 120.381 -0.487 RESID 374 (L): HA 4.098 4.098 3.910 0.188 RESID 374 (L): C 179.137 179.137 178.972 0.165 RESID 374 (L): CA 57.895 57.895 58.339 -0.444 RESID 374 (L): CB 41.937 41.937 41.686 0.251 RESID 374 (L): H 7.900 7.900 8.179 -0.279 RESID 375 (V): N 118.561 118.561 115.630 2.931 RESID 375 (V): HA 3.770 3.770 4.015 -0.245 RESID 375 (V): C 178.282 178.282 177.724 0.558 RESID 375 (V): CA 65.307 65.307 64.910 0.397 RESID 375 (V): CB 32.139 32.139 30.968 1.171 RESID 375 (V): H 7.959 7.959 8.098 -0.139 RESID 376 (A): N 123.776 123.776 123.535 0.241 RESID 376 (A): HA 4.166 4.166 4.079 0.087 RESID 376 (A): C 179.625 179.625 179.302 0.323 RESID 376 (A): CA 54.406 54.406 55.311 -0.905 RESID 376 (A): CB 18.263 18.263 18.157 0.106 RESID 376 (A): H 7.973 7.973 8.079 -0.106 RESID 377 (K): N 119.235 119.235 119.589 -0.354 RESID 377 (K): HA 4.083 4.083 4.000 0.083 RESID 377 (K): C 178.212 178.212 178.887 -0.675 RESID 377 (K): CA 58.831 58.831 59.400 -0.569 RESID 377 (K): CB 32.840 32.840 32.178 0.662 RESID 377 (K): H 8.234 8.234 8.583 -0.349 RESID 378 (E): N 119.513 119.513 118.218 1.295 RESID 378 (E): HA 4.127 4.127 4.002 0.125 RESID 378 (E): C 178.578 178.578 179.175 -0.597 RESID 378 (E): CA 58.543 58.543 59.301 -0.758 RESID 378 (E): CB 29.736 29.736 29.416 0.320 RESID 378 (E): H 8.307 8.307 8.216 0.091 RESID 379 (G): N 107.427 107.427 107.225 0.202 RESID 379 (G): C 175.176 175.176 175.872 -0.696 RESID 379 (G): CA 46.613 46.613 46.797 -0.184 RESID 379 (G): H 8.275 8.275 8.184 0.091 RESID 380 (A): N 123.205 123.205 124.469 -1.264 RESID 380 (A): HA 4.162 4.162 4.065 0.097 RESID 380 (A): C 179.154 179.154 179.725 -0.571 RESID 380 (A): CA 54.232 54.232 55.041 -0.809 RESID 380 (A): CB 18.668 18.668 18.420 0.248 RESID 380 (A): H 8.007 8.007 8.522 -0.515 RESID 381 (E): N 117.360 117.360 117.408 -0.048 RESID 381 (E): HA 4.099 4.099 4.095 0.004 RESID 381 (E): C 177.811 177.811 179.336 -1.525 RESID 381 (E): CA 58.259 58.259 58.844 -0.585 RESID 381 (E): CB 29.785 29.785 29.564 0.220 RESID 381 (E): H 8.169 8.169 8.113 0.056 RESID 382 (K): N 118.942 118.942 120.977 -2.035 RESID 382 (K): HA 4.075 4.075 4.181 -0.106 RESID 382 (K): C 177.619 177.619 177.986 -0.367 RESID 382 (K): CA 58.343 58.343 58.804 -0.461 RESID 382 (K): CB 32.809 32.809 32.437 0.372 RESID 382 (K): H 7.924 7.924 7.832 0.092 RESID 383 (I): N 117.682 117.682 112.839 4.843 RESID 383 (I): C 176.554 176.554 177.274 -0.720 RESID 383 (I): CA 62.277 62.277 62.657 -0.380 RESID 383 (I): CB 38.519 38.519 38.735 -0.216 RESID 383 (I): H 7.614 7.614 7.753 -0.139 RESID 384 (K): N 122.252 122.252 117.707 4.545 RESID 384 (K): HA 4.197 4.197 4.388 -0.191 RESID 384 (K): C 176.520 176.520 176.374 0.146 RESID 384 (K): CA 57.090 57.090 56.446 0.645 RESID 384 (K): CB 33.078 33.078 33.830 -0.752 RESID 384 (K): H 7.878 7.878 8.193 -0.315 RESID 385 (K): N 120.582 120.582 121.860 -1.278 RESID 385 (K): HA 4.256 4.256 4.400 -0.144 RESID 385 (K): C 176.066 176.066 174.762 1.304 RESID 385 (K): CA 56.639 56.639 55.643 0.996 RESID 385 (K): CB 33.319 33.319 32.349 0.970 RESID 385 (K): H 7.928 7.928 7.693 0.235 RESID 386 (K): N 122.326 122.326 121.016 1.310 RESID 386 (K): HA 4.248 4.248 4.630 -0.382 RESID 386 (K): C 175.298 175.298 175.816 -0.518 RESID 386 (K): CA 56.839 56.839 55.303 1.536 RESID 386 (K): CB 33.303 33.303 33.406 -0.103 RESID 386 (K): H 8.082 8.082 7.867 0.215 N HA C CA CB H RESID -2 (M): -1.476 -0.317 0.291 3.117 -1.747 0.344 RESID -1 (A): -2.193 -0.260 1.708 0.799 1.425 -0.206 RESID 313 (R): 0.199 -0.008 -1.208 -0.012 0.495 0.125 RESID 314 (Q): 0.713 0.039 -1.888 -1.921 1.137 -0.122 RESID 315 (K): 0.013 0.051 -2.032 -1.534 1.084 0.433 RESID 316 (Y): 0.748 0.345 -1.445 -3.095 0.903 0.237 RESID 317 (A): 2.648 0.260 -0.811 -1.188 0.718 -0.248 RESID 318 (E): -0.224 0.001 -1.127 0.033 0.063 0.396 RESID 319 (E): -0.496 0.047 -0.579 0.332 0.478 -0.243 RESID 320 (E): 0.303 -0.039 -0.538 0.630 0.154 -0.439 RESID 321 (L): -2.010 0.179 -0.125 -0.501 0.094 -0.468 RESID 322 (E): 1.615 0.076 0.185 -0.007 -0.303 -0.047 RESID 323 (Q): -1.957 -0.060 0.485 0.585 0.195 -0.262 RESID 324 (V): 3.889 -0.093 -0.446 0.410 0.858 -0.583 RESID 325 (R): -0.848 -0.166 -0.158 1.070 0.425 0.312 RESID 326 (E): -1.872 -0.058 -0.289 0.664 0.227 -0.243 RESID 327 (A): -0.341 -0.028 1.024 0.365 -0.525 -0.391 RESID 328 (L): -0.328 0.055 0.352 0.392 0.754 0.457 RESID 329 (R): 2.077 -0.028 0.611 -0.192 0.305 0.136 RESID 330 (K): -0.570 -0.163 0.419 0.857 0.184 -0.423 RESID 331 (A): 0.759 -0.121 -0.467 0.062 -0.688 -0.068 RESID 332 (E): -1.001 -0.677 -0.868 0.220 -0.482 0.132 RESID 333 (K): -2.610 -0.325 0.567 -0.316 -0.318 -0.518 RESID 334 (E): -0.143 -0.000 0.259 -0.128 0.065 -0.131 RESID 335 (L): 0.388 -0.363 0.045 -0.269 -0.157 0.063 RESID 336 (E): -2.767 -0.241 -0.815 -0.257 0.775 -0.547 RESID 337 (S): -3.034 0.085 -2.012 -1.828 0.509 -0.466 RESID 338 (H): -2.568 0.153 -2.383 -2.994 -1.469 -0.635 RESID 339 (S): 0.052 0.028 -0.565 -0.469 0.756 -0.543 RESID 340 (S): 0.149 0.331 -0.084 -0.987 0.638 0.128 RESID 341 (W): -0.391 0.080 0.405 -1.225 -2.157 0.684 RESID 342 (Y): 3.868 0.317 -0.246 -1.159 3.320 -0.353 RESID 343 (A): -2.542 ----- ----- 1.675 -1.296 -0.241 RESID 344 (P): ----- -0.235 0.232 2.884 -1.307 ----- RESID 345 (E): -1.936 0.001 -0.474 0.390 0.063 -0.121 RESID 346 (A): -0.308 -0.103 -0.165 0.199 0.715 -0.650 RESID 347 (L): -1.727 -0.454 0.676 -0.016 -0.105 -0.198 RESID 348 (Q): -0.813 -0.020 0.099 0.296 0.063 -0.064 RESID 349 (K): -2.346 -0.061 -0.437 0.214 -0.068 -0.582 RESID 350 (W): -0.406 -0.089 1.103 0.984 -0.219 -0.200 RESID 351 (L): 0.284 0.990 0.069 1.945 0.378 0.661 RESID 352 (Q): -3.382 0.003 0.194 0.229 -0.276 -0.473 RESID 353 (L): 1.503 -0.018 -0.445 0.139 0.582 -0.155 RESID 354 (T): -3.469 ----- -0.526 -0.665 0.593 0.160 RESID 355 (H): -1.630 ----- ----- -0.992 2.997 -0.687 RESID 356 (E): ----- 0.068 -0.051 0.862 0.070 ----- RESID 357 (V): -0.292 -0.229 -0.417 -0.147 -0.397 -0.157 RESID 358 (E): -0.551 -0.099 -0.591 0.453 0.180 -0.600 RESID 359 (V): -2.893 -0.256 -2.045 0.468 0.487 -0.133 RESID 360 (Q): -1.597 0.236 0.237 0.442 0.115 0.001 RESID 361 (Y): 1.322 -0.043 -0.777 -0.318 0.057 -0.055 RESID 362 (Y): -2.100 -0.039 0.362 1.023 0.313 -0.143 RESID 363 (N): -0.446 0.625 0.888 1.113 0.715 0.524 RESID 364 (I): 1.149 -0.009 0.636 0.837 0.546 0.254 RESID 365 (K): 1.763 0.019 0.680 -0.394 -0.700 -0.481 RESID 366 (K): -0.774 ----- ----- -0.261 -0.289 -0.173 RESID 367 (Q): ----- 0.086 0.120 0.500 0.798 ----- RESID 368 (N): -1.604 0.064 -0.098 -0.099 0.412 0.262 RESID 369 (A): 0.943 0.024 -0.053 0.001 -0.169 -0.420 RESID 370 (E): -0.881 0.025 -0.592 -0.024 -0.083 -0.073 RESID 371 (K): -0.743 -0.021 -0.554 0.883 0.100 -0.001 RESID 372 (Q): -2.639 0.001 -0.149 -0.817 -0.198 -0.393 RESID 373 (L): 0.073 0.107 -0.494 0.231 0.197 -0.518 RESID 374 (L): -0.487 0.188 0.165 -0.444 0.251 -0.279 RESID 375 (V): 2.931 -0.245 0.558 0.397 1.171 -0.139 RESID 376 (A): 0.241 0.087 0.323 -0.905 0.106 -0.106 RESID 377 (K): -0.354 0.083 -0.675 -0.569 0.662 -0.349 RESID 378 (E): 1.295 0.125 -0.597 -0.758 0.320 0.091 RESID 379 (G): 0.202 ----- -0.696 -0.184 ----- 0.091 RESID 380 (A): -1.264 0.097 -0.571 -0.809 0.248 -0.515 RESID 381 (E): -0.048 0.004 -1.525 -0.585 0.220 0.056 RESID 382 (K): -2.035 -0.106 -0.367 -0.461 0.372 0.092 RESID 383 (I): 4.843 ----- -0.720 -0.380 -0.216 -0.139 RESID 384 (K): 4.545 -0.191 0.146 0.645 -0.752 -0.315 RESID 385 (K): -1.278 -0.144 1.304 0.996 0.970 0.235 RESID 386 (K): 1.310 -0.382 -0.518 1.536 -0.103 0.215 DATA CS_STAT_INFO N RMS: 1.828 ppm Count: 73 Average Difference: 0.323 +/- 1.811 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 73 Average Difference: 0.004 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 74 Average Difference: 0.230 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 77 Average Difference: -0.029 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 76 Average Difference: -0.206 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 73 Average Difference: 0.126 +/- 0.328 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.512 0.119 RESID -3 (H): C 174.845 174.845 174.511 0.334 RESID -3 (H): CA 56.103 56.103 56.288 -0.185 RESID -3 (H): CB 29.948 29.948 29.666 0.282 RESID -2 (M): N 121.300 121.300 125.064 -3.764 RESID -2 (M): HA 4.386 4.386 4.631 -0.245 RESID -2 (M): C 175.874 175.874 174.962 0.912 RESID -2 (M): CA 55.898 55.898 54.877 1.021 RESID -2 (M): CB 33.203 33.203 34.200 -0.997 RESID -2 (M): H 8.297 8.297 8.433 -0.136 RESID -1 (A): N 124.904 124.904 125.238 -0.334 RESID -1 (A): HA 4.285 4.285 4.580 -0.295 RESID -1 (A): C 177.793 177.793 177.338 0.455 RESID -1 (A): CA 53.001 53.001 51.921 1.080 RESID -1 (A): CB 19.357 19.357 19.312 0.045 RESID -1 (A): H 8.311 8.311 8.501 -0.190 RESID 313 (R): N 121.930 121.930 122.342 -0.412 RESID 313 (R): HA 4.244 4.244 4.116 0.128 RESID 313 (R): C 176.677 176.677 177.997 -1.320 RESID 313 (R): CA 57.250 57.250 59.631 -2.381 RESID 313 (R): CB 30.578 30.578 30.723 -0.145 RESID 313 (R): H 8.234 8.234 7.977 0.257 RESID 314 (Q): N 120.172 120.172 118.389 1.783 RESID 314 (Q): HA 4.149 4.149 4.207 -0.058 RESID 314 (Q): C 176.188 176.188 177.880 -1.692 RESID 314 (Q): CA 57.285 57.285 58.384 -1.099 RESID 314 (Q): CB 29.197 29.197 27.896 1.301 RESID 314 (Q): H 8.194 8.194 8.333 -0.139 RESID 315 (K): N 120.875 120.875 122.416 -1.541 RESID 315 (K): HA 4.176 4.176 4.006 0.170 RESID 315 (K): C 176.868 176.868 178.708 -1.840 RESID 315 (K): CA 57.175 57.175 59.663 -2.488 RESID 315 (K): CB 32.980 32.980 32.266 0.714 RESID 315 (K): H 8.041 8.041 8.043 -0.002 RESID 316 (Y): N 119.630 119.630 118.909 0.721 RESID 316 (Y): HA 4.488 4.488 4.322 0.166 RESID 316 (Y): C 176.607 176.607 178.414 -1.807 RESID 316 (Y): CA 58.849 58.849 61.258 -2.409 RESID 316 (Y): CB 38.701 38.701 38.046 0.655 RESID 316 (Y): H 8.051 8.051 7.888 0.163 RESID 317 (A): N 123.747 123.747 121.181 2.566 RESID 317 (A): HA 4.196 4.196 3.961 0.235 RESID 317 (A): C 179.032 179.032 179.480 -0.448 RESID 317 (A): CA 54.309 54.309 55.420 -1.111 RESID 317 (A): CB 18.668 18.668 17.967 0.701 RESID 317 (A): H 8.319 8.319 8.415 -0.096 RESID 318 (E): N 118.341 118.341 119.164 -0.823 RESID 318 (E): HA 3.965 3.965 3.982 -0.017 RESID 318 (E): C 178.247 178.247 178.898 -0.651 RESID 318 (E): CA 59.706 59.706 59.749 -0.043 RESID 318 (E): CB 29.592 29.592 29.629 -0.037 RESID 318 (E): H 8.581 8.581 8.444 0.137 RESID 319 (E): N 118.808 118.808 119.061 -0.253 RESID 319 (E): HA 4.060 4.060 4.018 0.042 RESID 319 (E): C 178.875 178.875 179.254 -0.379 RESID 319 (E): CA 59.681 59.681 59.306 0.375 RESID 319 (E): CB 29.673 29.673 29.488 0.185 RESID 319 (E): H 8.301 8.301 8.251 0.050 RESID 320 (E): N 119.996 119.996 120.647 -0.651 RESID 320 (E): HA 4.040 4.040 4.095 -0.055 RESID 320 (E): C 178.509 178.509 179.070 -0.561 RESID 320 (E): CA 59.528 59.528 59.159 0.369 RESID 320 (E): CB 29.564 29.564 29.406 0.158 RESID 320 (E): H 8.144 8.144 8.454 -0.310 RESID 321 (L): N 119.147 119.147 120.539 -1.392 RESID 321 (L): HA 4.115 4.115 3.884 0.231 RESID 321 (L): C 178.683 178.683 178.778 -0.095 RESID 321 (L): CA 57.986 57.986 58.196 -0.210 RESID 321 (L): CB 41.942 41.942 42.053 -0.111 RESID 321 (L): H 8.018 8.018 8.495 -0.477 RESID 322 (E): N 119.055 119.055 117.187 1.868 RESID 322 (E): HA 4.040 4.040 3.915 0.125 RESID 322 (E): C 179.032 179.032 178.611 0.421 RESID 322 (E): CA 59.595 59.595 59.135 0.460 RESID 322 (E): CB 29.122 29.122 28.884 0.238 RESID 322 (E): H 8.082 8.082 8.103 -0.021 RESID 323 (Q): N 118.092 118.092 120.687 -2.595 RESID 323 (Q): HA 4.047 4.047 4.054 -0.007 RESID 323 (Q): C 179.154 179.154 178.697 0.457 RESID 323 (Q): CA 59.318 59.318 58.886 0.432 RESID 323 (Q): CB 28.449 28.449 28.966 -0.517 RESID 323 (Q): H 7.841 7.841 8.019 -0.178 RESID 324 (V): N 121.608 121.608 117.061 4.547 RESID 324 (V): HA 3.625 3.625 3.590 0.035 RESID 324 (V): C 177.497 177.497 177.852 -0.355 RESID 324 (V): CA 66.727 66.727 66.022 0.705 RESID 324 (V): CB 31.670 31.670 31.498 0.172 RESID 324 (V): H 7.997 7.997 8.613 -0.616 RESID 325 (R): N 119.044 119.044 119.089 -0.045 RESID 325 (R): HA 3.904 3.904 4.094 -0.190 RESID 325 (R): C 178.317 178.317 178.527 -0.210 RESID 325 (R): CA 60.599 60.599 59.282 1.317 RESID 325 (R): CB 30.212 30.212 29.797 0.416 RESID 325 (R): H 8.372 8.372 8.045 0.327 RESID 326 (E): N 118.063 118.063 119.955 -1.892 RESID 326 (E): HA 4.094 4.094 4.145 -0.051 RESID 326 (E): C 178.613 178.613 178.991 -0.378 RESID 326 (E): CA 59.313 59.313 58.436 0.877 RESID 326 (E): CB 29.274 29.274 29.132 0.142 RESID 326 (E): H 8.076 8.076 8.363 -0.287 RESID 327 (A): N 123.324 123.324 123.669 -0.345 RESID 327 (A): HA 4.090 4.090 4.150 -0.060 RESID 327 (A): C 180.969 180.969 179.867 1.102 RESID 327 (A): CA 55.584 55.584 55.173 0.411 RESID 327 (A): CB 17.696 17.696 18.244 -0.548 RESID 327 (A): H 8.004 8.004 8.525 -0.521 RESID 328 (L): N 119.249 119.249 119.766 -0.517 RESID 328 (L): HA 4.135 4.135 4.073 0.062 RESID 328 (L): C 179.643 179.643 179.264 0.379 RESID 328 (L): CA 58.193 58.193 57.893 0.300 RESID 328 (L): CB 41.725 41.725 41.041 0.683 RESID 328 (L): H 8.553 8.553 8.089 0.464 RESID 329 (R): N 120.249 120.249 118.303 1.946 RESID 329 (R): HA 4.121 4.121 4.422 -0.301 RESID 329 (R): C 179.503 179.503 179.009 0.494 RESID 329 (R): CA 59.723 59.723 59.284 0.439 RESID 329 (R): CB 30.282 30.282 30.003 0.279 RESID 329 (R): H 8.279 8.279 8.144 0.135 RESID 330 (K): N 119.850 119.850 121.037 -1.187 RESID 330 (K): HA 3.953 3.953 4.031 -0.078 RESID 330 (K): C 179.032 179.032 178.533 0.499 RESID 330 (K): CA 59.822 59.822 59.002 0.820 RESID 330 (K): CB 32.437 32.437 31.791 0.646 RESID 330 (K): H 8.084 8.084 8.486 -0.402 RESID 331 (A): N 122.296 122.296 121.223 1.073 RESID 331 (A): HA 4.072 4.072 4.163 -0.091 RESID 331 (A): C 179.276 179.276 180.064 -0.788 RESID 331 (A): CA 55.218 55.218 55.105 0.113 RESID 331 (A): CB 17.969 17.969 18.390 -0.421 RESID 331 (A): H 8.156 8.156 8.093 0.063 RESID 332 (E): N 118.063 118.063 119.039 -0.976 RESID 332 (E): HA 3.527 3.527 4.186 -0.659 RESID 332 (E): C 178.142 178.142 179.110 -0.968 RESID 332 (E): CA 59.750 59.750 59.521 0.229 RESID 332 (E): CB 29.014 29.014 29.441 -0.427 RESID 332 (E): H 8.311 8.311 8.151 0.160 RESID 333 (K): N 117.403 117.403 119.816 -2.413 RESID 333 (K): HA 4.006 4.006 4.343 -0.337 RESID 333 (K): C 179.660 179.660 179.277 0.383 RESID 333 (K): CA 58.480 58.480 58.679 -0.200 RESID 333 (K): CB 31.946 31.946 32.252 -0.306 RESID 333 (K): H 7.694 7.694 8.345 -0.651 RESID 334 (E): N 120.483 120.483 120.527 -0.044 RESID 334 (E): HA 4.050 4.050 4.056 -0.006 RESID 334 (E): C 179.102 179.102 178.821 0.281 RESID 334 (E): CA 59.175 59.175 59.144 0.031 RESID 334 (E): CB 29.152 29.152 28.973 0.179 RESID 334 (E): H 7.911 7.911 7.969 -0.058 RESID 335 (L): N 120.905 120.905 120.768 0.137 RESID 335 (L): HA 3.902 3.902 4.055 -0.153 RESID 335 (L): C 179.311 179.311 178.965 0.346 RESID 335 (L): CA 58.231 58.231 58.371 -0.140 RESID 335 (L): CB 41.680 41.680 41.821 -0.141 RESID 335 (L): H 8.179 8.179 8.055 0.124 RESID 336 (E): N 117.321 117.321 119.161 -1.840 RESID 336 (E): HA 3.909 3.909 4.182 -0.273 RESID 336 (E): C 178.369 178.369 179.969 -1.600 RESID 336 (E): CA 58.703 58.703 58.941 -0.238 RESID 336 (E): CB 29.667 29.667 28.961 0.706 RESID 336 (E): H 8.133 8.133 8.733 -0.600 RESID 337 (S): N 112.613 112.613 115.942 -3.329 RESID 337 (S): HA 4.247 4.247 4.174 0.073 RESID 337 (S): C 174.792 174.792 176.709 -1.917 RESID 337 (S): CA 59.939 59.939 60.908 -0.969 RESID 337 (S): CB 63.686 63.686 63.191 0.495 RESID 337 (S): H 7.784 7.784 8.219 -0.435 RESID 338 (H): N 118.649 118.649 119.933 -1.284 RESID 338 (H): HA 4.672 4.672 4.480 0.192 RESID 338 (H): C 174.827 174.827 177.581 -2.754 RESID 338 (H): CA 55.514 55.514 59.465 -3.951 RESID 338 (H): CB 28.796 28.796 30.428 -1.632 RESID 338 (H): H 7.827 7.827 8.415 -0.588 RESID 339 (S): N 115.440 115.440 115.806 -0.366 RESID 339 (S): HA 4.269 4.269 4.475 -0.206 RESID 339 (S): C 175.159 175.159 175.879 -0.720 RESID 339 (S): CA 60.454 60.454 60.723 -0.269 RESID 339 (S): CB 63.508 63.508 62.459 1.048 RESID 339 (S): H 7.950 7.950 8.612 -0.662 RESID 340 (S): N 115.411 115.411 116.316 -0.905 RESID 340 (S): HA 4.334 4.334 4.097 0.237 RESID 340 (S): C 174.531 174.531 175.103 -0.572 RESID 340 (S): CA 59.460 59.460 60.606 -1.146 RESID 340 (S): CB 63.644 63.644 63.392 0.252 RESID 340 (S): H 8.110 8.110 7.861 0.249 RESID 341 (W): N 121.124 121.124 120.563 0.561 RESID 341 (W): HA 4.520 4.520 4.472 0.048 RESID 341 (W): C 175.473 175.473 175.178 0.295 RESID 341 (W): CA 57.359 57.359 58.230 -0.871 RESID 341 (W): CB 29.552 29.552 30.921 -1.369 RESID 341 (W): H 7.937 7.937 7.409 0.528 RESID 342 (Y): N 118.854 118.854 115.253 3.601 RESID 342 (Y): HA 4.485 4.485 4.192 0.293 RESID 342 (Y): C 174.565 174.565 174.959 -0.394 RESID 342 (Y): CA 57.243 57.243 58.355 -1.112 RESID 342 (Y): CB 39.528 39.528 35.802 3.726 RESID 342 (Y): H 7.490 7.490 7.931 -0.441 RESID 343 (A): N 125.050 125.050 127.790 -2.740 RESID 343 (A): CA 51.389 51.389 50.222 1.167 RESID 343 (A): CB 18.275 18.275 20.019 -1.744 RESID 343 (A): H 7.910 7.910 8.399 -0.489 RESID 344 (P): HA 4.225 4.225 4.595 -0.370 RESID 344 (P): C 178.317 178.317 177.819 0.498 RESID 344 (P): CA 65.458 65.458 62.577 2.881 RESID 344 (P): CB 31.514 31.514 32.707 -1.193 RESID 345 (E): N 117.213 117.213 118.923 -1.710 RESID 345 (E): HA 4.029 4.029 3.999 0.030 RESID 345 (E): C 178.177 178.177 178.558 -0.381 RESID 345 (E): CA 59.744 59.744 59.831 -0.087 RESID 345 (E): CB 29.133 29.133 29.092 0.041 RESID 345 (E): H 8.846 8.846 8.770 0.076 RESID 346 (A): N 121.754 121.754 121.732 0.022 RESID 346 (A): HA 4.094 4.094 4.203 -0.109 RESID 346 (A): C 179.398 179.398 179.790 -0.392 RESID 346 (A): CA 55.146 55.146 54.975 0.171 RESID 346 (A): CB 18.576 18.576 17.865 0.711 RESID 346 (A): H 7.827 7.827 8.580 -0.753 RESID 347 (L): N 118.180 118.180 119.368 -1.188 RESID 347 (L): HA 3.782 3.782 4.188 -0.406 RESID 347 (L): C 179.468 179.468 178.807 0.661 RESID 347 (L): CA 58.163 58.163 58.034 0.129 RESID 347 (L): CB 41.915 41.915 42.117 -0.202 RESID 347 (L): H 7.712 7.712 7.833 -0.121 RESID 348 (Q): N 118.557 118.557 119.249 -0.692 RESID 348 (Q): HA 3.933 3.933 4.035 -0.102 RESID 348 (Q): C 178.596 178.596 178.876 -0.280 RESID 348 (Q): CA 59.698 59.698 59.354 0.344 RESID 348 (Q): CB 28.615 28.615 28.686 -0.071 RESID 348 (Q): H 8.080 8.080 8.195 -0.115 RESID 349 (K): N 118.707 118.707 119.604 -0.897 RESID 349 (K): HA 4.062 4.062 4.183 -0.121 RESID 349 (K): C 178.299 178.299 178.404 -0.105 RESID 349 (K): CA 59.581 59.581 58.505 1.076 RESID 349 (K): CB 32.100 32.100 32.087 0.013 RESID 349 (K): H 7.893 7.893 8.592 -0.699 RESID 350 (W): N 120.963 120.963 122.858 -1.895 RESID 350 (W): HA 4.210 4.210 4.245 -0.035 RESID 350 (W): C 179.084 179.084 177.850 1.234 RESID 350 (W): CA 61.477 61.477 60.893 0.584 RESID 350 (W): CB 29.157 29.157 29.275 -0.118 RESID 350 (W): H 8.231 8.231 8.345 -0.114 RESID 351 (L): N 120.875 120.875 119.214 1.661 RESID 351 (L): HA 4.144 4.144 3.140 1.004 RESID 351 (L): C 178.509 178.509 178.982 -0.473 RESID 351 (L): CA 58.257 58.257 56.864 1.393 RESID 351 (L): CB 41.861 41.861 41.242 0.619 RESID 351 (L): H 8.788 8.788 8.060 0.728 RESID 352 (Q): N 116.803 116.803 120.074 -3.271 RESID 352 (Q): HA 3.964 3.964 4.078 -0.114 RESID 352 (Q): C 178.561 178.561 178.415 0.146 RESID 352 (Q): CA 59.567 59.567 58.588 0.979 RESID 352 (Q): CB 28.446 28.446 28.255 0.191 RESID 352 (Q): H 8.041 8.041 8.134 -0.093 RESID 353 (L): N 121.080 121.080 119.886 1.194 RESID 353 (L): HA 4.051 4.051 4.029 0.022 RESID 353 (L): C 178.666 178.666 178.977 -0.311 RESID 353 (L): CA 58.389 58.389 58.403 -0.014 RESID 353 (L): CB 42.170 42.170 41.674 0.496 RESID 353 (L): H 8.344 8.344 8.483 -0.139 RESID 354 (T): N 111.749 111.749 115.321 -3.572 RESID 354 (T): C 175.857 175.857 176.370 -0.513 RESID 354 (T): CA 66.706 66.706 67.448 -0.742 RESID 354 (T): CB 68.681 68.681 68.190 0.491 RESID 354 (T): H 8.188 8.188 8.009 0.179 RESID 355 (H): N 119.352 119.352 121.149 -1.797 RESID 355 (H): CA 59.217 59.217 60.206 -0.989 RESID 355 (H): CB 33.204 33.204 30.040 3.164 RESID 355 (H): H 7.928 7.928 8.530 -0.602 RESID 356 (E): HA 3.924 3.924 3.782 0.142 RESID 356 (E): C 179.154 179.154 179.251 -0.097 RESID 356 (E): CA 59.734 59.734 59.126 0.608 RESID 356 (E): CB 29.227 29.227 29.663 -0.436 RESID 357 (V): N 119.311 119.311 119.749 -0.438 RESID 357 (V): HA 3.516 3.516 3.722 -0.206 RESID 357 (V): C 177.479 177.479 177.862 -0.383 RESID 357 (V): CA 66.803 66.803 66.719 0.084 RESID 357 (V): CB 31.536 31.536 32.042 -0.506 RESID 357 (V): H 8.201 8.201 8.263 -0.062 RESID 358 (E): N 119.674 119.674 120.690 -1.016 RESID 358 (E): HA 4.040 4.040 4.133 -0.093 RESID 358 (E): C 178.892 178.892 179.368 -0.476 RESID 358 (E): CA 60.171 60.171 59.786 0.385 RESID 358 (E): CB 29.422 29.422 29.254 0.168 RESID 358 (E): H 7.975 7.975 8.649 -0.674 RESID 359 (V): N 118.356 118.356 121.351 -2.995 RESID 359 (V): HA 3.631 3.631 3.980 -0.349 RESID 359 (V): C 176.031 176.031 178.124 -2.093 RESID 359 (V): CA 66.749 66.749 66.718 0.031 RESID 359 (V): CB 32.069 32.069 31.426 0.643 RESID 359 (V): H 8.071 8.071 8.138 -0.067 RESID 360 (Q): N 119.015 119.015 120.487 -1.472 RESID 360 (Q): HA 4.127 4.127 3.883 0.244 RESID 360 (Q): C 178.369 178.369 178.230 0.139 RESID 360 (Q): CA 59.037 59.037 58.642 0.395 RESID 360 (Q): CB 28.209 28.209 28.165 0.044 RESID 360 (Q): H 8.073 8.073 8.005 0.068 RESID 361 (Y): N 120.172 120.172 118.820 1.352 RESID 361 (Y): HA 4.083 4.083 4.129 -0.046 RESID 361 (Y): C 177.200 177.200 178.039 -0.839 RESID 361 (Y): CA 61.748 61.748 62.024 -0.276 RESID 361 (Y): CB 38.352 38.352 38.357 -0.005 RESID 361 (Y): H 8.723 8.723 8.691 0.032 RESID 362 (Y): N 118.707 118.707 120.630 -1.923 RESID 362 (Y): HA 3.973 3.973 4.032 -0.059 RESID 362 (Y): C 177.723 177.723 177.342 0.381 RESID 362 (Y): CA 62.004 62.004 60.968 1.036 RESID 362 (Y): CB 37.937 37.937 37.577 0.360 RESID 362 (Y): H 8.421 8.421 8.547 -0.126 RESID 363 (N): N 117.671 117.671 118.558 -0.887 RESID 363 (N): HA 4.353 4.353 3.777 0.576 RESID 363 (N): C 177.880 177.880 177.364 0.516 RESID 363 (N): CA 56.777 56.777 55.462 1.315 RESID 363 (N): CB 38.580 38.580 37.845 0.735 RESID 363 (N): H 8.305 8.305 7.665 0.640 RESID 364 (I): N 121.461 121.461 120.482 0.979 RESID 364 (I): HA 3.699 3.699 3.666 0.033 RESID 364 (I): C 178.194 178.194 177.528 0.666 RESID 364 (I): CA 65.098 65.098 64.409 0.689 RESID 364 (I): CB 38.100 38.100 37.544 0.556 RESID 364 (I): H 8.201 8.201 7.910 0.291 RESID 365 (K): N 120.861 120.861 119.168 1.693 RESID 365 (K): HA 4.076 4.076 4.027 0.049 RESID 365 (K): C 179.433 179.433 178.775 0.658 RESID 365 (K): CA 59.315 59.315 59.888 -0.573 RESID 365 (K): CB 31.752 31.752 32.423 -0.671 RESID 365 (K): H 8.103 8.103 8.503 -0.400 RESID 366 (K): N 120.289 120.289 120.878 -0.589 RESID 366 (K): CA 59.630 59.630 59.884 -0.254 RESID 366 (K): CB 32.281 32.281 32.583 -0.302 RESID 366 (K): H 8.297 8.297 8.464 -0.167 RESID 367 (Q): HA 4.083 4.083 3.993 0.090 RESID 367 (Q): C 178.509 178.509 178.448 0.061 RESID 367 (Q): CA 59.022 59.022 58.611 0.411 RESID 367 (Q): CB 28.992 28.992 28.211 0.781 RESID 368 (N): N 117.931 117.931 119.732 -1.801 RESID 368 (N): HA 4.454 4.454 4.430 0.024 RESID 368 (N): C 177.078 177.078 177.286 -0.208 RESID 368 (N): CA 56.001 56.001 55.845 0.156 RESID 368 (N): CB 38.648 38.648 38.236 0.412 RESID 368 (N): H 8.289 8.289 8.172 0.117 RESID 369 (A): N 123.439 123.439 122.586 0.853 RESID 369 (A): HA 4.105 4.105 4.060 0.045 RESID 369 (A): C 179.800 179.800 179.945 -0.145 RESID 369 (A): CA 55.326 55.326 55.404 -0.078 RESID 369 (A): CB 18.150 18.150 18.285 -0.135 RESID 369 (A): H 8.132 8.132 8.630 -0.498 RESID 370 (E): N 117.931 117.931 118.233 -0.302 RESID 370 (E): HA 3.942 3.942 3.971 -0.029 RESID 370 (E): C 178.561 178.561 179.411 -0.850 RESID 370 (E): CA 59.533 59.533 59.480 0.053 RESID 370 (E): CB 29.500 29.500 29.514 -0.014 RESID 370 (E): H 8.262 8.262 8.178 0.084 RESID 371 (K): N 118.722 118.722 119.527 -0.805 RESID 371 (K): HA 4.013 4.013 4.139 -0.126 RESID 371 (K): C 178.215 178.215 179.105 -0.890 RESID 371 (K): CA 59.569 59.569 58.420 1.149 RESID 371 (K): CB 32.353 32.353 32.369 -0.016 RESID 371 (K): H 7.974 7.974 7.971 0.003 RESID 372 (Q): N 117.052 117.052 120.386 -3.334 RESID 372 (Q): HA 4.007 4.007 4.092 -0.085 RESID 372 (Q): C 178.317 178.317 178.599 -0.282 RESID 372 (Q): CA 58.653 58.653 58.948 -0.295 RESID 372 (Q): CB 28.578 28.578 28.395 0.183 RESID 372 (Q): H 7.924 7.924 8.602 -0.678 RESID 373 (L): N 120.216 120.216 120.245 -0.029 RESID 373 (L): HA 4.124 4.124 4.055 0.069 RESID 373 (L): C 178.578 178.578 178.872 -0.294 RESID 373 (L): CA 57.866 57.866 57.614 0.252 RESID 373 (L): CB 41.984 41.984 41.602 0.382 RESID 373 (L): H 7.897 7.897 8.416 -0.519 RESID 374 (L): N 119.894 119.894 121.389 -1.495 RESID 374 (L): HA 4.098 4.098 4.012 0.086 RESID 374 (L): C 179.137 179.137 178.819 0.318 RESID 374 (L): CA 57.895 57.895 58.434 -0.539 RESID 374 (L): CB 41.937 41.937 41.037 0.900 RESID 374 (L): H 7.900 7.900 7.941 -0.041 RESID 375 (V): N 118.561 118.561 116.001 2.560 RESID 375 (V): HA 3.770 3.770 3.850 -0.080 RESID 375 (V): C 178.282 178.282 177.735 0.547 RESID 375 (V): CA 65.307 65.307 65.796 -0.489 RESID 375 (V): CB 32.139 32.139 30.755 1.384 RESID 375 (V): H 7.959 7.959 8.030 -0.071 RESID 376 (A): N 123.776 123.776 123.215 0.561 RESID 376 (A): HA 4.166 4.166 4.115 0.051 RESID 376 (A): C 179.625 179.625 179.316 0.309 RESID 376 (A): CA 54.406 54.406 55.250 -0.844 RESID 376 (A): CB 18.263 18.263 18.290 -0.027 RESID 376 (A): H 7.973 7.973 8.154 -0.181 RESID 377 (K): N 119.235 119.235 119.386 -0.151 RESID 377 (K): HA 4.083 4.083 3.997 0.086 RESID 377 (K): C 178.212 178.212 178.757 -0.545 RESID 377 (K): CA 58.831 58.831 59.316 -0.485 RESID 377 (K): CB 32.840 32.840 32.171 0.669 RESID 377 (K): H 8.234 8.234 8.541 -0.307 RESID 378 (E): N 119.513 119.513 118.009 1.504 RESID 378 (E): HA 4.127 4.127 4.090 0.037 RESID 378 (E): C 178.578 178.578 179.033 -0.455 RESID 378 (E): CA 58.543 58.543 59.293 -0.750 RESID 378 (E): CB 29.736 29.736 29.352 0.384 RESID 378 (E): H 8.307 8.307 8.085 0.222 RESID 379 (G): N 107.427 107.427 107.534 -0.107 RESID 379 (G): C 175.176 175.176 175.985 -0.809 RESID 379 (G): CA 46.613 46.613 46.975 -0.362 RESID 379 (G): H 8.275 8.275 8.142 0.133 RESID 380 (A): N 123.205 123.205 124.213 -1.008 RESID 380 (A): HA 4.162 4.162 4.151 0.011 RESID 380 (A): C 179.154 179.154 180.649 -1.495 RESID 380 (A): CA 54.232 54.232 54.837 -0.605 RESID 380 (A): CB 18.668 18.668 18.488 0.180 RESID 380 (A): H 8.007 8.007 8.491 -0.484 RESID 381 (E): N 117.360 117.360 118.685 -1.325 RESID 381 (E): HA 4.099 4.099 4.204 -0.105 RESID 381 (E): C 177.811 177.811 178.517 -0.706 RESID 381 (E): CA 58.259 58.259 57.596 0.663 RESID 381 (E): CB 29.785 29.785 29.352 0.433 RESID 381 (E): H 8.169 8.169 8.106 0.063 RESID 382 (K): N 118.942 118.942 118.177 0.765 RESID 382 (K): HA 4.075 4.075 4.159 -0.084 RESID 382 (K): C 177.619 177.619 178.482 -0.863 RESID 382 (K): CA 58.343 58.343 58.226 0.117 RESID 382 (K): CB 32.809 32.809 32.670 0.139 RESID 382 (K): H 7.924 7.924 8.058 -0.134 RESID 383 (I): N 117.682 117.682 113.882 3.800 RESID 383 (I): C 176.554 176.554 176.543 0.011 RESID 383 (I): CA 62.277 62.277 62.658 -0.381 RESID 383 (I): CB 38.519 38.519 38.522 -0.003 RESID 383 (I): H 7.614 7.614 7.881 -0.267 RESID 384 (K): N 122.252 122.252 121.979 0.273 RESID 384 (K): HA 4.197 4.197 4.452 -0.255 RESID 384 (K): C 176.520 176.520 174.876 1.644 RESID 384 (K): CA 57.090 57.090 55.955 1.135 RESID 384 (K): CB 33.078 33.078 32.028 1.050 RESID 384 (K): H 7.878 7.878 8.100 -0.222 RESID 385 (K): N 120.582 120.582 123.185 -2.603 RESID 385 (K): HA 4.256 4.256 4.356 -0.100 RESID 385 (K): C 176.066 176.066 175.060 1.006 RESID 385 (K): CA 56.639 56.639 56.297 0.341 RESID 385 (K): CB 33.319 33.319 35.571 -2.252 RESID 385 (K): H 7.928 7.928 7.975 -0.047 RESID 386 (K): N 122.326 122.326 125.315 -2.989 RESID 386 (K): HA 4.248 4.248 4.409 -0.161 RESID 386 (K): C 175.298 175.298 176.765 -1.467 RESID 386 (K): CA 56.839 56.839 56.549 0.290 RESID 386 (K): CB 33.303 33.303 31.354 1.949 RESID 386 (K): H 8.082 8.082 8.658 -0.576 N HA C CA CB H RESID -2 (M): -3.764 -0.245 0.912 1.021 -0.997 -0.136 RESID -1 (A): -0.334 -0.295 0.455 1.080 0.045 -0.190 RESID 313 (R): -0.412 0.128 -1.320 -2.381 -0.145 0.257 RESID 314 (Q): 1.783 -0.058 -1.692 -1.099 1.301 -0.139 RESID 315 (K): -1.541 0.170 -1.840 -2.488 0.714 -0.002 RESID 316 (Y): 0.721 0.166 -1.807 -2.409 0.655 0.163 RESID 317 (A): 2.566 0.235 -0.448 -1.111 0.701 -0.096 RESID 318 (E): -0.823 -0.017 -0.651 -0.043 -0.037 0.137 RESID 319 (E): -0.253 0.042 -0.379 0.375 0.185 0.050 RESID 320 (E): -0.651 -0.055 -0.561 0.369 0.158 -0.310 RESID 321 (L): -1.392 0.231 -0.095 -0.210 -0.111 -0.477 RESID 322 (E): 1.868 0.125 0.421 0.460 0.238 -0.021 RESID 323 (Q): -2.595 -0.007 0.457 0.432 -0.517 -0.178 RESID 324 (V): 4.547 0.035 -0.355 0.705 0.172 -0.616 RESID 325 (R): -0.045 -0.190 -0.210 1.317 0.416 0.327 RESID 326 (E): -1.892 -0.051 -0.378 0.877 0.142 -0.287 RESID 327 (A): -0.345 -0.060 1.102 0.411 -0.548 -0.521 RESID 328 (L): -0.517 0.062 0.379 0.300 0.683 0.464 RESID 329 (R): 1.946 -0.301 0.494 0.439 0.279 0.135 RESID 330 (K): -1.187 -0.078 0.499 0.820 0.646 -0.402 RESID 331 (A): 1.073 -0.091 -0.788 0.113 -0.421 0.063 RESID 332 (E): -0.976 -0.659 -0.968 0.229 -0.427 0.160 RESID 333 (K): -2.413 -0.337 0.383 -0.200 -0.306 -0.651 RESID 334 (E): -0.044 -0.006 0.281 0.031 0.179 -0.058 RESID 335 (L): 0.137 -0.153 0.346 -0.140 -0.141 0.124 RESID 336 (E): -1.840 -0.273 -1.600 -0.238 0.706 -0.600 RESID 337 (S): -3.329 0.073 -1.917 -0.969 0.495 -0.435 RESID 338 (H): -1.284 0.192 -2.754 -3.951 -1.632 -0.588 RESID 339 (S): -0.366 -0.206 -0.720 -0.269 1.048 -0.662 RESID 340 (S): -0.905 0.237 -0.572 -1.146 0.252 0.249 RESID 341 (W): 0.561 0.048 0.295 -0.871 -1.369 0.528 RESID 342 (Y): 3.601 0.293 -0.394 -1.112 3.726 -0.441 RESID 343 (A): -2.740 ----- ----- 1.167 -1.744 -0.489 RESID 344 (P): ----- -0.370 0.498 2.881 -1.193 ----- RESID 345 (E): -1.710 0.030 -0.381 -0.087 0.041 0.076 RESID 346 (A): 0.022 -0.109 -0.392 0.171 0.711 -0.753 RESID 347 (L): -1.188 -0.406 0.661 0.129 -0.202 -0.121 RESID 348 (Q): -0.692 -0.102 -0.280 0.344 -0.071 -0.115 RESID 349 (K): -0.897 -0.121 -0.105 1.076 0.013 -0.699 RESID 350 (W): -1.895 -0.035 1.234 0.584 -0.118 -0.114 RESID 351 (L): 1.661 1.004 -0.473 1.393 0.619 0.728 RESID 352 (Q): -3.271 -0.114 0.146 0.979 0.191 -0.093 RESID 353 (L): 1.194 0.022 -0.311 -0.014 0.496 -0.139 RESID 354 (T): -3.572 ----- -0.513 -0.742 0.491 0.179 RESID 355 (H): -1.797 ----- ----- -0.989 3.164 -0.602 RESID 356 (E): ----- 0.142 -0.097 0.608 -0.436 ----- RESID 357 (V): -0.438 -0.206 -0.383 0.084 -0.506 -0.062 RESID 358 (E): -1.016 -0.093 -0.476 0.385 0.168 -0.674 RESID 359 (V): -2.995 -0.349 -2.093 0.031 0.643 -0.067 RESID 360 (Q): -1.472 0.244 0.139 0.395 0.044 0.068 RESID 361 (Y): 1.352 -0.046 -0.839 -0.276 -0.005 0.032 RESID 362 (Y): -1.923 -0.059 0.381 1.036 0.360 -0.126 RESID 363 (N): -0.887 0.576 0.516 1.315 0.735 0.640 RESID 364 (I): 0.979 0.033 0.666 0.689 0.556 0.291 RESID 365 (K): 1.693 0.049 0.658 -0.573 -0.671 -0.400 RESID 366 (K): -0.589 ----- ----- -0.254 -0.302 -0.167 RESID 367 (Q): ----- 0.090 0.061 0.411 0.781 ----- RESID 368 (N): -1.801 0.024 -0.208 0.156 0.412 0.117 RESID 369 (A): 0.853 0.045 -0.145 -0.078 -0.135 -0.498 RESID 370 (E): -0.302 -0.029 -0.850 0.053 -0.014 0.084 RESID 371 (K): -0.805 -0.126 -0.890 1.149 -0.016 0.003 RESID 372 (Q): -3.334 -0.085 -0.282 -0.295 0.183 -0.678 RESID 373 (L): -0.029 0.069 -0.294 0.252 0.382 -0.519 RESID 374 (L): -1.495 0.086 0.318 -0.539 0.900 -0.041 RESID 375 (V): 2.560 -0.080 0.547 -0.489 1.384 -0.071 RESID 376 (A): 0.561 0.051 0.309 -0.844 -0.027 -0.181 RESID 377 (K): -0.151 0.086 -0.545 -0.485 0.669 -0.307 RESID 378 (E): 1.504 0.037 -0.455 -0.750 0.384 0.222 RESID 379 (G): -0.107 ----- -0.809 -0.362 ----- 0.133 RESID 380 (A): -1.008 0.011 -1.495 -0.605 0.180 -0.484 RESID 381 (E): -1.325 -0.105 -0.706 0.663 0.433 0.063 RESID 382 (K): 0.765 -0.084 -0.863 0.117 0.139 -0.134 RESID 383 (I): 3.800 ----- 0.011 -0.381 -0.003 -0.267 RESID 384 (K): 0.273 -0.255 1.644 1.135 1.050 -0.222 RESID 385 (K): -2.603 -0.100 1.006 0.341 -2.252 -0.047 RESID 386 (K): -2.989 -0.161 -1.467 0.290 1.949 -0.576 DATA CS_STAT_INFO N RMS: 1.812 ppm Count: 73 Average Difference: 0.465 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 73 Average Difference: 0.014 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 74 Average Difference: 0.266 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 77 Average Difference: -0.003 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 76 Average Difference: -0.207 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 73 Average Difference: 0.139 +/- 0.335 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.635 -0.004 RESID -3 (H): C 174.845 174.845 174.349 0.496 RESID -3 (H): CA 56.103 56.103 56.240 -0.137 RESID -3 (H): CB 29.948 29.948 30.665 -0.717 RESID -2 (M): N 121.300 121.300 121.500 -0.200 RESID -2 (M): HA 4.386 4.386 4.730 -0.344 RESID -2 (M): C 175.874 175.874 174.925 0.949 RESID -2 (M): CA 55.898 55.898 55.006 0.892 RESID -2 (M): CB 33.203 33.203 35.469 -2.267 RESID -2 (M): H 8.297 8.297 8.544 -0.247 RESID -1 (A): N 124.904 124.904 128.975 -4.071 RESID -1 (A): HA 4.285 4.285 4.549 -0.264 RESID -1 (A): C 177.793 177.793 176.270 1.523 RESID -1 (A): CA 53.001 53.001 52.047 0.954 RESID -1 (A): CB 19.357 19.357 18.009 1.348 RESID -1 (A): H 8.311 8.311 8.578 -0.267 RESID 313 (R): N 121.930 121.930 122.127 -0.197 RESID 313 (R): HA 4.244 4.244 4.411 -0.167 RESID 313 (R): C 176.677 176.677 177.733 -1.056 RESID 313 (R): CA 57.250 57.250 57.663 -0.413 RESID 313 (R): CB 30.578 30.578 30.114 0.463 RESID 313 (R): H 8.234 8.234 8.699 -0.465 RESID 314 (Q): N 120.172 120.172 118.575 1.597 RESID 314 (Q): HA 4.149 4.149 4.198 -0.049 RESID 314 (Q): C 176.188 176.188 177.984 -1.796 RESID 314 (Q): CA 57.285 57.285 58.144 -0.859 RESID 314 (Q): CB 29.197 29.197 27.997 1.200 RESID 314 (Q): H 8.194 8.194 7.771 0.423 RESID 315 (K): N 120.875 120.875 121.532 -0.657 RESID 315 (K): HA 4.176 4.176 3.911 0.265 RESID 315 (K): C 176.868 176.868 178.702 -1.834 RESID 315 (K): CA 57.175 57.175 59.502 -2.327 RESID 315 (K): CB 32.980 32.980 31.900 1.080 RESID 315 (K): H 8.041 8.041 7.587 0.454 RESID 316 (Y): N 119.630 119.630 118.697 0.933 RESID 316 (Y): HA 4.488 4.488 4.182 0.306 RESID 316 (Y): C 176.607 176.607 178.192 -1.585 RESID 316 (Y): CA 58.849 58.849 61.286 -2.437 RESID 316 (Y): CB 38.701 38.701 37.997 0.704 RESID 316 (Y): H 8.051 8.051 7.525 0.526 RESID 317 (A): N 123.747 123.747 122.309 1.438 RESID 317 (A): HA 4.196 4.196 4.083 0.113 RESID 317 (A): C 179.032 179.032 179.433 -0.401 RESID 317 (A): CA 54.309 54.309 54.977 -0.668 RESID 317 (A): CB 18.668 18.668 18.347 0.321 RESID 317 (A): H 8.319 8.319 8.625 -0.306 RESID 318 (E): N 118.341 118.341 119.212 -0.871 RESID 318 (E): HA 3.965 3.965 3.990 -0.025 RESID 318 (E): C 178.247 178.247 178.863 -0.616 RESID 318 (E): CA 59.706 59.706 59.722 -0.016 RESID 318 (E): CB 29.592 29.592 29.687 -0.095 RESID 318 (E): H 8.581 8.581 8.562 0.019 RESID 319 (E): N 118.808 118.808 119.188 -0.380 RESID 319 (E): HA 4.060 4.060 3.989 0.071 RESID 319 (E): C 178.875 178.875 179.205 -0.330 RESID 319 (E): CA 59.681 59.681 59.527 0.154 RESID 319 (E): CB 29.673 29.673 29.616 0.057 RESID 319 (E): H 8.301 8.301 8.469 -0.168 RESID 320 (E): N 119.996 119.996 120.398 -0.402 RESID 320 (E): HA 4.040 4.040 4.077 -0.037 RESID 320 (E): C 178.509 178.509 179.182 -0.673 RESID 320 (E): CA 59.528 59.528 59.108 0.420 RESID 320 (E): CB 29.564 29.564 29.731 -0.167 RESID 320 (E): H 8.144 8.144 8.316 -0.172 RESID 321 (L): N 119.147 119.147 121.326 -2.179 RESID 321 (L): HA 4.115 4.115 3.920 0.195 RESID 321 (L): C 178.683 178.683 178.561 0.122 RESID 321 (L): CA 57.986 57.986 58.523 -0.537 RESID 321 (L): CB 41.942 41.942 41.752 0.190 RESID 321 (L): H 8.018 8.018 8.424 -0.406 RESID 322 (E): N 119.055 119.055 117.759 1.296 RESID 322 (E): HA 4.040 4.040 3.923 0.117 RESID 322 (E): C 179.032 179.032 178.862 0.170 RESID 322 (E): CA 59.595 59.595 59.566 0.029 RESID 322 (E): CB 29.122 29.122 29.387 -0.265 RESID 322 (E): H 8.082 8.082 8.155 -0.073 RESID 323 (Q): N 118.092 118.092 120.361 -2.269 RESID 323 (Q): HA 4.047 4.047 4.063 -0.016 RESID 323 (Q): C 179.154 179.154 178.627 0.527 RESID 323 (Q): CA 59.318 59.318 59.179 0.139 RESID 323 (Q): CB 28.449 28.449 28.891 -0.442 RESID 323 (Q): H 7.841 7.841 8.170 -0.329 RESID 324 (V): N 121.608 121.608 117.079 4.529 RESID 324 (V): HA 3.625 3.625 3.577 0.048 RESID 324 (V): C 177.497 177.497 177.827 -0.330 RESID 324 (V): CA 66.727 66.727 66.031 0.696 RESID 324 (V): CB 31.670 31.670 31.451 0.219 RESID 324 (V): H 7.997 7.997 8.680 -0.682 RESID 325 (R): N 119.044 119.044 119.192 -0.148 RESID 325 (R): HA 3.904 3.904 4.054 -0.150 RESID 325 (R): C 178.317 178.317 178.481 -0.164 RESID 325 (R): CA 60.599 60.599 59.435 1.164 RESID 325 (R): CB 30.212 30.212 29.684 0.528 RESID 325 (R): H 8.372 8.372 8.093 0.279 RESID 326 (E): N 118.063 118.063 120.061 -1.998 RESID 326 (E): HA 4.094 4.094 4.113 -0.019 RESID 326 (E): C 178.613 178.613 178.858 -0.245 RESID 326 (E): CA 59.313 59.313 58.969 0.344 RESID 326 (E): CB 29.274 29.274 29.535 -0.261 RESID 326 (E): H 8.076 8.076 8.357 -0.281 RESID 327 (A): N 123.324 123.324 124.087 -0.763 RESID 327 (A): HA 4.090 4.090 4.152 -0.062 RESID 327 (A): C 180.969 180.969 179.615 1.354 RESID 327 (A): CA 55.584 55.584 55.315 0.269 RESID 327 (A): CB 17.696 17.696 18.265 -0.569 RESID 327 (A): H 8.004 8.004 8.684 -0.680 RESID 328 (L): N 119.249 119.249 119.770 -0.521 RESID 328 (L): HA 4.135 4.135 4.075 0.060 RESID 328 (L): C 179.643 179.643 179.212 0.431 RESID 328 (L): CA 58.193 58.193 57.896 0.297 RESID 328 (L): CB 41.725 41.725 41.006 0.719 RESID 328 (L): H 8.553 8.553 8.112 0.441 RESID 329 (R): N 120.249 120.249 118.435 1.814 RESID 329 (R): HA 4.121 4.121 4.430 -0.309 RESID 329 (R): C 179.503 179.503 179.033 0.470 RESID 329 (R): CA 59.723 59.723 59.328 0.395 RESID 329 (R): CB 30.282 30.282 29.984 0.298 RESID 329 (R): H 8.279 8.279 8.124 0.155 RESID 330 (K): N 119.850 119.850 120.739 -0.889 RESID 330 (K): HA 3.953 3.953 4.014 -0.061 RESID 330 (K): C 179.032 179.032 178.556 0.476 RESID 330 (K): CA 59.822 59.822 59.067 0.755 RESID 330 (K): CB 32.437 32.437 31.775 0.662 RESID 330 (K): H 8.084 8.084 8.434 -0.350 RESID 331 (A): N 122.296 122.296 121.173 1.123 RESID 331 (A): HA 4.072 4.072 4.121 -0.049 RESID 331 (A): C 179.276 179.276 180.129 -0.853 RESID 331 (A): CA 55.218 55.218 55.202 0.016 RESID 331 (A): CB 17.969 17.969 18.362 -0.393 RESID 331 (A): H 8.156 8.156 8.050 0.106 RESID 332 (E): N 118.063 118.063 118.896 -0.833 RESID 332 (E): HA 3.527 3.527 4.205 -0.678 RESID 332 (E): C 178.142 178.142 178.996 -0.854 RESID 332 (E): CA 59.750 59.750 59.475 0.275 RESID 332 (E): CB 29.014 29.014 29.551 -0.537 RESID 332 (E): H 8.311 8.311 8.257 0.054 RESID 333 (K): N 117.403 117.403 120.081 -2.678 RESID 333 (K): HA 4.006 4.006 4.064 -0.058 RESID 333 (K): C 179.660 179.660 178.818 0.842 RESID 333 (K): CA 58.480 58.480 59.042 -0.562 RESID 333 (K): CB 31.946 31.946 32.059 -0.113 RESID 333 (K): H 7.694 7.694 8.294 -0.600 RESID 334 (E): N 120.483 120.483 120.651 -0.168 RESID 334 (E): HA 4.050 4.050 4.034 0.016 RESID 334 (E): C 179.102 179.102 178.691 0.411 RESID 334 (E): CA 59.175 59.175 59.347 -0.172 RESID 334 (E): CB 29.152 29.152 29.089 0.063 RESID 334 (E): H 7.911 7.911 8.019 -0.108 RESID 335 (L): N 120.905 120.905 120.916 -0.011 RESID 335 (L): HA 3.902 3.902 4.074 -0.172 RESID 335 (L): C 179.311 179.311 178.780 0.531 RESID 335 (L): CA 58.231 58.231 58.572 -0.341 RESID 335 (L): CB 41.680 41.680 41.840 -0.160 RESID 335 (L): H 8.179 8.179 8.041 0.138 RESID 336 (E): N 117.321 117.321 118.627 -1.306 RESID 336 (E): HA 3.909 3.909 4.191 -0.282 RESID 336 (E): C 178.369 178.369 179.981 -1.612 RESID 336 (E): CA 58.703 58.703 59.083 -0.380 RESID 336 (E): CB 29.667 29.667 29.067 0.600 RESID 336 (E): H 8.133 8.133 8.848 -0.715 RESID 337 (S): N 112.613 112.613 116.003 -3.390 RESID 337 (S): HA 4.247 4.247 4.303 -0.056 RESID 337 (S): C 174.792 174.792 175.846 -1.054 RESID 337 (S): CA 59.939 59.939 61.379 -1.440 RESID 337 (S): CB 63.686 63.686 63.244 0.442 RESID 337 (S): H 7.784 7.784 8.228 -0.444 RESID 338 (H): N 118.649 118.649 119.942 -1.293 RESID 338 (H): HA 4.672 4.672 4.538 0.134 RESID 338 (H): C 174.827 174.827 177.101 -2.274 RESID 338 (H): CA 55.514 55.514 58.495 -2.981 RESID 338 (H): CB 28.796 28.796 30.460 -1.664 RESID 338 (H): H 7.827 7.827 8.366 -0.539 RESID 339 (S): N 115.440 115.440 116.519 -1.079 RESID 339 (S): HA 4.269 4.269 4.342 -0.073 RESID 339 (S): C 175.159 175.159 175.792 -0.633 RESID 339 (S): CA 60.454 60.454 60.588 -0.134 RESID 339 (S): CB 63.508 63.508 62.060 1.448 RESID 339 (S): H 7.950 7.950 8.521 -0.571 RESID 340 (S): N 115.411 115.411 116.655 -1.244 RESID 340 (S): HA 4.334 4.334 4.043 0.291 RESID 340 (S): C 174.531 174.531 174.502 0.029 RESID 340 (S): CA 59.460 59.460 60.636 -1.176 RESID 340 (S): CB 63.644 63.644 63.231 0.413 RESID 340 (S): H 8.110 8.110 7.885 0.225 RESID 341 (W): N 121.124 121.124 120.658 0.466 RESID 341 (W): HA 4.520 4.520 4.448 0.072 RESID 341 (W): C 175.473 175.473 174.936 0.537 RESID 341 (W): CA 57.359 57.359 57.760 -0.401 RESID 341 (W): CB 29.552 29.552 32.028 -2.476 RESID 341 (W): H 7.937 7.937 7.533 0.404 RESID 342 (Y): N 118.854 118.854 115.643 3.211 RESID 342 (Y): HA 4.485 4.485 4.102 0.383 RESID 342 (Y): C 174.565 174.565 174.478 0.087 RESID 342 (Y): CA 57.243 57.243 58.706 -1.462 RESID 342 (Y): CB 39.528 39.528 36.361 3.167 RESID 342 (Y): H 7.490 7.490 8.105 -0.615 RESID 343 (A): N 125.050 125.050 128.019 -2.969 RESID 343 (A): CA 51.389 51.389 50.086 1.303 RESID 343 (A): CB 18.275 18.275 20.020 -1.745 RESID 343 (A): H 7.910 7.910 8.384 -0.474 RESID 344 (P): HA 4.225 4.225 4.538 -0.313 RESID 344 (P): C 178.317 178.317 177.730 0.587 RESID 344 (P): CA 65.458 65.458 62.447 3.011 RESID 344 (P): CB 31.514 31.514 32.689 -1.175 RESID 345 (E): N 117.213 117.213 118.592 -1.379 RESID 345 (E): HA 4.029 4.029 4.149 -0.120 RESID 345 (E): C 178.177 178.177 178.615 -0.438 RESID 345 (E): CA 59.744 59.744 59.629 0.115 RESID 345 (E): CB 29.133 29.133 29.096 0.036 RESID 345 (E): H 8.846 8.846 8.765 0.081 RESID 346 (A): N 121.754 121.754 121.815 -0.061 RESID 346 (A): HA 4.094 4.094 4.200 -0.106 RESID 346 (A): C 179.398 179.398 179.687 -0.289 RESID 346 (A): CA 55.146 55.146 54.919 0.227 RESID 346 (A): CB 18.576 18.576 17.852 0.724 RESID 346 (A): H 7.827 7.827 8.588 -0.761 RESID 347 (L): N 118.180 118.180 119.362 -1.182 RESID 347 (L): HA 3.782 3.782 4.234 -0.452 RESID 347 (L): C 179.468 179.468 178.684 0.784 RESID 347 (L): CA 58.163 58.163 58.042 0.121 RESID 347 (L): CB 41.915 41.915 42.014 -0.098 RESID 347 (L): H 7.712 7.712 7.876 -0.164 RESID 348 (Q): N 118.557 118.557 119.466 -0.909 RESID 348 (Q): HA 3.933 3.933 4.003 -0.070 RESID 348 (Q): C 178.596 178.596 178.845 -0.249 RESID 348 (Q): CA 59.698 59.698 59.304 0.394 RESID 348 (Q): CB 28.615 28.615 28.583 0.032 RESID 348 (Q): H 8.080 8.080 8.070 0.010 RESID 349 (K): N 118.707 118.707 119.664 -0.957 RESID 349 (K): HA 4.062 4.062 4.184 -0.122 RESID 349 (K): C 178.299 178.299 178.668 -0.369 RESID 349 (K): CA 59.581 59.581 58.868 0.713 RESID 349 (K): CB 32.100 32.100 32.093 0.007 RESID 349 (K): H 7.893 7.893 8.632 -0.739 RESID 350 (W): N 120.963 120.963 122.305 -1.342 RESID 350 (W): HA 4.210 4.210 4.278 -0.068 RESID 350 (W): C 179.084 179.084 178.117 0.967 RESID 350 (W): CA 61.477 61.477 60.837 0.640 RESID 350 (W): CB 29.157 29.157 29.258 -0.101 RESID 350 (W): H 8.231 8.231 8.267 -0.036 RESID 351 (L): N 120.875 120.875 119.212 1.663 RESID 351 (L): HA 4.144 4.144 3.118 1.026 RESID 351 (L): C 178.509 178.509 178.953 -0.444 RESID 351 (L): CA 58.257 58.257 56.674 1.583 RESID 351 (L): CB 41.861 41.861 41.314 0.547 RESID 351 (L): H 8.788 8.788 8.138 0.650 RESID 352 (Q): N 116.803 116.803 120.588 -3.785 RESID 352 (Q): HA 3.964 3.964 3.978 -0.014 RESID 352 (Q): C 178.561 178.561 178.457 0.104 RESID 352 (Q): CA 59.567 59.567 59.202 0.365 RESID 352 (Q): CB 28.446 28.446 28.768 -0.322 RESID 352 (Q): H 8.041 8.041 8.206 -0.165 RESID 353 (L): N 121.080 121.080 119.520 1.560 RESID 353 (L): HA 4.051 4.051 4.087 -0.036 RESID 353 (L): C 178.666 178.666 179.292 -0.626 RESID 353 (L): CA 58.389 58.389 58.109 0.280 RESID 353 (L): CB 42.170 42.170 40.970 1.200 RESID 353 (L): H 8.344 8.344 8.641 -0.297 RESID 354 (T): N 111.749 111.749 114.985 -3.236 RESID 354 (T): C 175.857 175.857 176.586 -0.729 RESID 354 (T): CA 66.706 66.706 67.106 -0.400 RESID 354 (T): CB 68.681 68.681 67.990 0.690 RESID 354 (T): H 8.188 8.188 8.014 0.174 RESID 355 (H): N 119.352 119.352 121.233 -1.881 RESID 355 (H): CA 59.217 59.217 60.236 -1.019 RESID 355 (H): CB 33.204 33.204 30.097 3.107 RESID 355 (H): H 7.928 7.928 8.644 -0.716 RESID 356 (E): HA 3.924 3.924 3.779 0.145 RESID 356 (E): C 179.154 179.154 179.176 -0.022 RESID 356 (E): CA 59.734 59.734 59.182 0.552 RESID 356 (E): CB 29.227 29.227 29.616 -0.389 RESID 357 (V): N 119.311 119.311 119.737 -0.426 RESID 357 (V): HA 3.516 3.516 3.687 -0.171 RESID 357 (V): C 177.479 177.479 177.939 -0.460 RESID 357 (V): CA 66.803 66.803 66.781 0.022 RESID 357 (V): CB 31.536 31.536 32.011 -0.475 RESID 357 (V): H 8.201 8.201 8.382 -0.181 RESID 358 (E): N 119.674 119.674 120.322 -0.648 RESID 358 (E): HA 4.040 4.040 4.158 -0.118 RESID 358 (E): C 178.892 178.892 179.443 -0.551 RESID 358 (E): CA 60.171 60.171 59.776 0.395 RESID 358 (E): CB 29.422 29.422 29.260 0.162 RESID 358 (E): H 7.975 7.975 8.649 -0.674 RESID 359 (V): N 118.356 118.356 121.295 -2.939 RESID 359 (V): HA 3.631 3.631 3.925 -0.294 RESID 359 (V): C 176.031 176.031 177.889 -1.858 RESID 359 (V): CA 66.749 66.749 66.421 0.328 RESID 359 (V): CB 32.069 32.069 31.489 0.580 RESID 359 (V): H 8.071 8.071 8.146 -0.075 RESID 360 (Q): N 119.015 119.015 120.682 -1.667 RESID 360 (Q): HA 4.127 4.127 3.828 0.299 RESID 360 (Q): C 178.369 178.369 178.326 0.043 RESID 360 (Q): CA 59.037 59.037 59.410 -0.373 RESID 360 (Q): CB 28.209 28.209 28.526 -0.317 RESID 360 (Q): H 8.073 8.073 8.048 0.025 RESID 361 (Y): N 120.172 120.172 117.996 2.176 RESID 361 (Y): HA 4.083 4.083 4.150 -0.067 RESID 361 (Y): C 177.200 177.200 177.817 -0.617 RESID 361 (Y): CA 61.748 61.748 61.799 -0.051 RESID 361 (Y): CB 38.352 38.352 38.488 -0.136 RESID 361 (Y): H 8.723 8.723 8.714 0.009 RESID 362 (Y): N 118.707 118.707 120.374 -1.667 RESID 362 (Y): HA 3.973 3.973 4.032 -0.059 RESID 362 (Y): C 177.723 177.723 177.366 0.357 RESID 362 (Y): CA 62.004 62.004 60.743 1.261 RESID 362 (Y): CB 37.937 37.937 37.747 0.190 RESID 362 (Y): H 8.421 8.421 8.626 -0.205 RESID 363 (N): N 117.671 117.671 118.251 -0.580 RESID 363 (N): HA 4.353 4.353 3.751 0.602 RESID 363 (N): C 177.880 177.880 176.813 1.067 RESID 363 (N): CA 56.777 56.777 56.361 0.416 RESID 363 (N): CB 38.580 38.580 38.381 0.199 RESID 363 (N): H 8.305 8.305 7.690 0.615 RESID 364 (I): N 121.461 121.461 121.010 0.451 RESID 364 (I): HA 3.699 3.699 3.953 -0.254 RESID 364 (I): C 178.194 178.194 177.425 0.769 RESID 364 (I): CA 65.098 65.098 64.170 0.928 RESID 364 (I): CB 38.100 38.100 37.580 0.520 RESID 364 (I): H 8.201 8.201 7.918 0.283 RESID 365 (K): N 120.861 120.861 119.285 1.576 RESID 365 (K): HA 4.076 4.076 4.034 0.042 RESID 365 (K): C 179.433 179.433 178.731 0.702 RESID 365 (K): CA 59.315 59.315 59.908 -0.593 RESID 365 (K): CB 31.752 31.752 32.421 -0.669 RESID 365 (K): H 8.103 8.103 8.567 -0.464 RESID 366 (K): N 120.289 120.289 120.809 -0.520 RESID 366 (K): CA 59.630 59.630 59.835 -0.205 RESID 366 (K): CB 32.281 32.281 32.578 -0.297 RESID 366 (K): H 8.297 8.297 8.445 -0.148 RESID 367 (Q): HA 4.083 4.083 4.034 0.049 RESID 367 (Q): C 178.509 178.509 178.372 0.137 RESID 367 (Q): CA 59.022 59.022 58.607 0.415 RESID 367 (Q): CB 28.992 28.992 28.256 0.737 RESID 368 (N): N 117.931 117.931 120.181 -2.250 RESID 368 (N): HA 4.454 4.454 4.411 0.043 RESID 368 (N): C 177.078 177.078 177.199 -0.121 RESID 368 (N): CA 56.001 56.001 56.157 -0.156 RESID 368 (N): CB 38.648 38.648 38.262 0.386 RESID 368 (N): H 8.289 8.289 8.195 0.094 RESID 369 (A): N 123.439 123.439 122.533 0.906 RESID 369 (A): HA 4.105 4.105 4.094 0.011 RESID 369 (A): C 179.800 179.800 179.860 -0.060 RESID 369 (A): CA 55.326 55.326 55.320 0.006 RESID 369 (A): CB 18.150 18.150 18.336 -0.186 RESID 369 (A): H 8.132 8.132 8.611 -0.479 RESID 370 (E): N 117.931 117.931 118.752 -0.821 RESID 370 (E): HA 3.942 3.942 3.931 0.011 RESID 370 (E): C 178.561 178.561 179.092 -0.531 RESID 370 (E): CA 59.533 59.533 59.562 -0.029 RESID 370 (E): CB 29.500 29.500 29.592 -0.092 RESID 370 (E): H 8.262 8.262 8.222 0.040 RESID 371 (K): N 118.722 118.722 119.611 -0.889 RESID 371 (K): HA 4.013 4.013 4.014 -0.001 RESID 371 (K): C 178.215 178.215 178.988 -0.773 RESID 371 (K): CA 59.569 59.569 58.815 0.754 RESID 371 (K): CB 32.353 32.353 32.247 0.106 RESID 371 (K): H 7.974 7.974 7.883 0.091 RESID 372 (Q): N 117.052 117.052 119.515 -2.463 RESID 372 (Q): HA 4.007 4.007 4.103 -0.096 RESID 372 (Q): C 178.317 178.317 178.591 -0.274 RESID 372 (Q): CA 58.653 58.653 58.659 -0.006 RESID 372 (Q): CB 28.578 28.578 28.350 0.228 RESID 372 (Q): H 7.924 7.924 8.132 -0.208 RESID 373 (L): N 120.216 120.216 120.537 -0.321 RESID 373 (L): HA 4.124 4.124 3.954 0.170 RESID 373 (L): C 178.578 178.578 178.963 -0.385 RESID 373 (L): CA 57.866 57.866 57.955 -0.089 RESID 373 (L): CB 41.984 41.984 41.694 0.290 RESID 373 (L): H 7.897 7.897 8.528 -0.631 RESID 374 (L): N 119.894 119.894 119.616 0.278 RESID 374 (L): HA 4.098 4.098 3.888 0.210 RESID 374 (L): C 179.137 179.137 179.068 0.069 RESID 374 (L): CA 57.895 57.895 58.330 -0.434 RESID 374 (L): CB 41.937 41.937 41.682 0.255 RESID 374 (L): H 7.900 7.900 8.219 -0.319 RESID 375 (V): N 118.561 118.561 114.855 3.706 RESID 375 (V): HA 3.770 3.770 3.709 0.061 RESID 375 (V): C 178.282 178.282 177.521 0.761 RESID 375 (V): CA 65.307 65.307 65.941 -0.634 RESID 375 (V): CB 32.139 32.139 31.414 0.725 RESID 375 (V): H 7.959 7.959 8.097 -0.138 RESID 376 (A): N 123.776 123.776 123.543 0.233 RESID 376 (A): HA 4.166 4.166 4.065 0.101 RESID 376 (A): C 179.625 179.625 179.209 0.416 RESID 376 (A): CA 54.406 54.406 55.307 -0.901 RESID 376 (A): CB 18.263 18.263 18.178 0.085 RESID 376 (A): H 7.973 7.973 8.278 -0.305 RESID 377 (K): N 119.235 119.235 119.377 -0.142 RESID 377 (K): HA 4.083 4.083 3.958 0.125 RESID 377 (K): C 178.212 178.212 178.779 -0.567 RESID 377 (K): CA 58.831 58.831 59.358 -0.527 RESID 377 (K): CB 32.840 32.840 32.120 0.721 RESID 377 (K): H 8.234 8.234 8.552 -0.318 RESID 378 (E): N 119.513 119.513 118.114 1.399 RESID 378 (E): HA 4.127 4.127 4.077 0.050 RESID 378 (E): C 178.578 178.578 179.017 -0.439 RESID 378 (E): CA 58.543 58.543 59.322 -0.779 RESID 378 (E): CB 29.736 29.736 29.400 0.336 RESID 378 (E): H 8.307 8.307 8.041 0.266 RESID 379 (G): N 107.427 107.427 107.270 0.157 RESID 379 (G): C 175.176 175.176 176.042 -0.866 RESID 379 (G): CA 46.613 46.613 47.018 -0.405 RESID 379 (G): H 8.275 8.275 8.238 0.037 RESID 380 (A): N 123.205 123.205 124.234 -1.029 RESID 380 (A): HA 4.162 4.162 4.091 0.071 RESID 380 (A): C 179.154 179.154 179.756 -0.602 RESID 380 (A): CA 54.232 54.232 54.983 -0.751 RESID 380 (A): CB 18.668 18.668 18.407 0.261 RESID 380 (A): H 8.007 8.007 8.458 -0.451 RESID 381 (E): N 117.360 117.360 118.087 -0.727 RESID 381 (E): HA 4.099 4.099 4.063 0.036 RESID 381 (E): C 177.811 177.811 179.289 -1.478 RESID 381 (E): CA 58.259 58.259 59.057 -0.798 RESID 381 (E): CB 29.785 29.785 29.137 0.648 RESID 381 (E): H 8.169 8.169 8.113 0.056 RESID 382 (K): N 118.942 118.942 116.853 2.089 RESID 382 (K): HA 4.075 4.075 4.325 -0.250 RESID 382 (K): C 177.619 177.619 178.415 -0.796 RESID 382 (K): CA 58.343 58.343 57.719 0.624 RESID 382 (K): CB 32.809 32.809 32.298 0.511 RESID 382 (K): H 7.924 7.924 7.912 0.012 RESID 383 (I): N 117.682 117.682 113.143 4.539 RESID 383 (I): C 176.554 176.554 177.154 -0.600 RESID 383 (I): CA 62.277 62.277 62.246 0.031 RESID 383 (I): CB 38.519 38.519 38.502 0.017 RESID 383 (I): H 7.614 7.614 7.469 0.145 RESID 384 (K): N 122.252 122.252 117.839 4.413 RESID 384 (K): HA 4.197 4.197 4.375 -0.178 RESID 384 (K): C 176.520 176.520 176.942 -0.422 RESID 384 (K): CA 57.090 57.090 57.319 -0.229 RESID 384 (K): CB 33.078 33.078 33.448 -0.370 RESID 384 (K): H 7.878 7.878 8.391 -0.513 RESID 385 (K): N 120.582 120.582 119.812 0.770 RESID 385 (K): HA 4.256 4.256 4.407 -0.151 RESID 385 (K): C 176.066 176.066 176.577 -0.511 RESID 385 (K): CA 56.639 56.639 56.849 -0.210 RESID 385 (K): CB 33.319 33.319 34.531 -1.212 RESID 385 (K): H 7.928 7.928 7.720 0.208 RESID 386 (K): N 122.326 122.326 119.051 3.275 RESID 386 (K): HA 4.248 4.248 4.610 -0.362 RESID 386 (K): C 175.298 175.298 175.473 -0.175 RESID 386 (K): CA 56.839 56.839 54.936 1.903 RESID 386 (K): CB 33.303 33.303 34.608 -1.305 RESID 386 (K): H 8.082 8.082 8.180 -0.098 N HA C CA CB H RESID -2 (M): -0.200 -0.344 0.949 0.892 -2.267 -0.247 RESID -1 (A): -4.071 -0.264 1.523 0.954 1.348 -0.267 RESID 313 (R): -0.197 -0.167 -1.056 -0.413 0.463 -0.465 RESID 314 (Q): 1.597 -0.049 -1.796 -0.859 1.200 0.423 RESID 315 (K): -0.657 0.265 -1.834 -2.327 1.080 0.454 RESID 316 (Y): 0.933 0.306 -1.585 -2.437 0.704 0.526 RESID 317 (A): 1.438 0.113 -0.401 -0.668 0.321 -0.306 RESID 318 (E): -0.871 -0.025 -0.616 -0.016 -0.095 0.019 RESID 319 (E): -0.380 0.071 -0.330 0.154 0.057 -0.168 RESID 320 (E): -0.402 -0.037 -0.673 0.420 -0.167 -0.172 RESID 321 (L): -2.179 0.195 0.122 -0.537 0.190 -0.406 RESID 322 (E): 1.296 0.117 0.170 0.029 -0.265 -0.073 RESID 323 (Q): -2.269 -0.016 0.527 0.139 -0.442 -0.329 RESID 324 (V): 4.529 0.048 -0.330 0.696 0.219 -0.682 RESID 325 (R): -0.148 -0.150 -0.164 1.164 0.528 0.279 RESID 326 (E): -1.998 -0.019 -0.245 0.344 -0.261 -0.281 RESID 327 (A): -0.763 -0.062 1.354 0.269 -0.569 -0.680 RESID 328 (L): -0.521 0.060 0.431 0.297 0.719 0.441 RESID 329 (R): 1.814 -0.309 0.470 0.395 0.298 0.155 RESID 330 (K): -0.889 -0.061 0.476 0.755 0.662 -0.350 RESID 331 (A): 1.123 -0.049 -0.853 0.016 -0.393 0.106 RESID 332 (E): -0.833 -0.678 -0.854 0.275 -0.537 0.054 RESID 333 (K): -2.678 -0.058 0.842 -0.562 -0.113 -0.600 RESID 334 (E): -0.168 0.016 0.411 -0.172 0.063 -0.108 RESID 335 (L): -0.011 -0.172 0.531 -0.341 -0.160 0.138 RESID 336 (E): -1.306 -0.282 -1.612 -0.380 0.600 -0.715 RESID 337 (S): -3.390 -0.056 -1.054 -1.440 0.442 -0.444 RESID 338 (H): -1.293 0.134 -2.274 -2.981 -1.664 -0.539 RESID 339 (S): -1.079 -0.073 -0.633 -0.134 1.448 -0.571 RESID 340 (S): -1.244 0.291 0.029 -1.176 0.413 0.225 RESID 341 (W): 0.466 0.072 0.537 -0.401 -2.476 0.404 RESID 342 (Y): 3.211 0.383 0.087 -1.462 3.167 -0.615 RESID 343 (A): -2.969 ----- ----- 1.303 -1.745 -0.474 RESID 344 (P): ----- -0.313 0.587 3.011 -1.175 ----- RESID 345 (E): -1.379 -0.120 -0.438 0.115 0.036 0.081 RESID 346 (A): -0.061 -0.106 -0.289 0.227 0.724 -0.761 RESID 347 (L): -1.182 -0.452 0.784 0.121 -0.098 -0.164 RESID 348 (Q): -0.909 -0.070 -0.249 0.394 0.032 0.010 RESID 349 (K): -0.957 -0.122 -0.369 0.713 0.007 -0.739 RESID 350 (W): -1.342 -0.068 0.967 0.640 -0.101 -0.036 RESID 351 (L): 1.663 1.026 -0.444 1.583 0.547 0.650 RESID 352 (Q): -3.785 -0.014 0.104 0.365 -0.322 -0.165 RESID 353 (L): 1.560 -0.036 -0.626 0.280 1.200 -0.297 RESID 354 (T): -3.236 ----- -0.729 -0.400 0.690 0.174 RESID 355 (H): -1.881 ----- ----- -1.019 3.107 -0.716 RESID 356 (E): ----- 0.145 -0.022 0.552 -0.389 ----- RESID 357 (V): -0.426 -0.171 -0.460 0.022 -0.475 -0.181 RESID 358 (E): -0.648 -0.118 -0.551 0.395 0.162 -0.674 RESID 359 (V): -2.939 -0.294 -1.858 0.328 0.580 -0.075 RESID 360 (Q): -1.667 0.299 0.043 -0.373 -0.317 0.025 RESID 361 (Y): 2.176 -0.067 -0.617 -0.051 -0.136 0.009 RESID 362 (Y): -1.667 -0.059 0.357 1.261 0.190 -0.205 RESID 363 (N): -0.580 0.602 1.067 0.416 0.199 0.615 RESID 364 (I): 0.451 -0.254 0.769 0.928 0.520 0.283 RESID 365 (K): 1.576 0.042 0.702 -0.593 -0.669 -0.464 RESID 366 (K): -0.520 ----- ----- -0.205 -0.297 -0.148 RESID 367 (Q): ----- 0.049 0.137 0.415 0.737 ----- RESID 368 (N): -2.250 0.043 -0.121 -0.156 0.386 0.094 RESID 369 (A): 0.906 0.011 -0.060 0.006 -0.186 -0.479 RESID 370 (E): -0.821 0.011 -0.531 -0.029 -0.092 0.040 RESID 371 (K): -0.889 -0.001 -0.773 0.754 0.106 0.091 RESID 372 (Q): -2.463 -0.096 -0.274 -0.006 0.228 -0.208 RESID 373 (L): -0.321 0.170 -0.385 -0.089 0.290 -0.631 RESID 374 (L): 0.278 0.210 0.069 -0.434 0.255 -0.319 RESID 375 (V): 3.706 0.061 0.761 -0.634 0.725 -0.138 RESID 376 (A): 0.233 0.101 0.416 -0.901 0.085 -0.305 RESID 377 (K): -0.142 0.125 -0.567 -0.527 0.721 -0.318 RESID 378 (E): 1.399 0.050 -0.439 -0.779 0.336 0.266 RESID 379 (G): 0.157 ----- -0.866 -0.405 ----- 0.037 RESID 380 (A): -1.029 0.071 -0.602 -0.751 0.261 -0.451 RESID 381 (E): -0.727 0.036 -1.478 -0.798 0.648 0.056 RESID 382 (K): 2.089 -0.250 -0.796 0.624 0.511 0.012 RESID 383 (I): 4.539 ----- -0.600 0.031 0.017 0.145 RESID 384 (K): 4.413 -0.178 -0.422 -0.229 -0.370 -0.513 RESID 385 (K): 0.770 -0.151 -0.511 -0.210 -1.212 0.208 RESID 386 (K): 3.275 -0.362 -0.175 1.903 -1.305 -0.098 DATA CS_STAT_INFO N RMS: 1.890 ppm Count: 73 Average Difference: 0.229 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 73 Average Difference: 0.009 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 74 Average Difference: 0.214 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 77 Average Difference: 0.024 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 76 Average Difference: -0.108 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 73 Average Difference: 0.145 +/- 0.353 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.707 -0.076 RESID -3 (H): C 174.845 174.845 174.224 0.621 RESID -3 (H): CA 56.103 56.103 55.605 0.498 RESID -3 (H): CB 29.948 29.948 30.086 -0.138 RESID -2 (M): N 121.300 121.300 124.734 -3.434 RESID -2 (M): HA 4.386 4.386 4.491 -0.105 RESID -2 (M): C 175.874 175.874 176.344 -0.470 RESID -2 (M): CA 55.898 55.898 54.719 1.179 RESID -2 (M): CB 33.203 33.203 33.462 -0.259 RESID -2 (M): H 8.297 8.297 8.593 -0.296 RESID -1 (A): N 124.904 124.904 131.234 -6.330 RESID -1 (A): HA 4.285 4.285 4.409 -0.124 RESID -1 (A): C 177.793 177.793 176.383 1.410 RESID -1 (A): CA 53.001 53.001 52.382 0.619 RESID -1 (A): CB 19.357 19.357 17.935 1.422 RESID -1 (A): H 8.311 8.311 8.534 -0.223 RESID 313 (R): N 121.930 121.930 122.303 -0.373 RESID 313 (R): HA 4.244 4.244 4.274 -0.030 RESID 313 (R): C 176.677 176.677 177.921 -1.244 RESID 313 (R): CA 57.250 57.250 58.577 -1.327 RESID 313 (R): CB 30.578 30.578 30.378 0.200 RESID 313 (R): H 8.234 8.234 8.170 0.064 RESID 314 (Q): N 120.172 120.172 117.778 2.394 RESID 314 (Q): HA 4.149 4.149 4.188 -0.039 RESID 314 (Q): C 176.188 176.188 177.887 -1.699 RESID 314 (Q): CA 57.285 57.285 58.488 -1.203 RESID 314 (Q): CB 29.197 29.197 27.874 1.323 RESID 314 (Q): H 8.194 8.194 8.546 -0.352 RESID 315 (K): N 120.875 120.875 122.223 -1.348 RESID 315 (K): HA 4.176 4.176 4.047 0.129 RESID 315 (K): C 176.868 176.868 178.517 -1.649 RESID 315 (K): CA 57.175 57.175 58.570 -1.395 RESID 315 (K): CB 32.980 32.980 31.669 1.311 RESID 315 (K): H 8.041 8.041 7.549 0.492 RESID 316 (Y): N 119.630 119.630 118.952 0.678 RESID 316 (Y): HA 4.488 4.488 4.165 0.323 RESID 316 (Y): C 176.607 176.607 178.254 -1.647 RESID 316 (Y): CA 58.849 58.849 61.995 -3.146 RESID 316 (Y): CB 38.701 38.701 37.890 0.811 RESID 316 (Y): H 8.051 8.051 7.740 0.311 RESID 317 (A): N 123.747 123.747 120.669 3.078 RESID 317 (A): HA 4.196 4.196 3.913 0.283 RESID 317 (A): C 179.032 179.032 179.559 -0.527 RESID 317 (A): CA 54.309 54.309 55.477 -1.168 RESID 317 (A): CB 18.668 18.668 17.946 0.722 RESID 317 (A): H 8.319 8.319 8.436 -0.117 RESID 318 (E): N 118.341 118.341 119.000 -0.659 RESID 318 (E): HA 3.965 3.965 3.985 -0.020 RESID 318 (E): C 178.247 178.247 178.960 -0.713 RESID 318 (E): CA 59.706 59.706 59.653 0.053 RESID 318 (E): CB 29.592 29.592 29.629 -0.037 RESID 318 (E): H 8.581 8.581 8.101 0.480 RESID 319 (E): N 118.808 118.808 118.962 -0.154 RESID 319 (E): HA 4.060 4.060 4.018 0.042 RESID 319 (E): C 178.875 178.875 179.441 -0.566 RESID 319 (E): CA 59.681 59.681 59.213 0.468 RESID 319 (E): CB 29.673 29.673 29.147 0.526 RESID 319 (E): H 8.301 8.301 8.396 -0.095 RESID 320 (E): N 119.996 119.996 119.859 0.137 RESID 320 (E): HA 4.040 4.040 4.117 -0.077 RESID 320 (E): C 178.509 178.509 179.207 -0.698 RESID 320 (E): CA 59.528 59.528 58.627 0.901 RESID 320 (E): CB 29.564 29.564 29.321 0.243 RESID 320 (E): H 8.144 8.144 8.650 -0.506 RESID 321 (L): N 119.147 119.147 121.032 -1.885 RESID 321 (L): HA 4.115 4.115 3.933 0.182 RESID 321 (L): C 178.683 178.683 178.458 0.225 RESID 321 (L): CA 57.986 57.986 58.390 -0.404 RESID 321 (L): CB 41.942 41.942 41.773 0.169 RESID 321 (L): H 8.018 8.018 8.428 -0.410 RESID 322 (E): N 119.055 119.055 118.028 1.027 RESID 322 (E): HA 4.040 4.040 3.954 0.086 RESID 322 (E): C 179.032 179.032 178.979 0.053 RESID 322 (E): CA 59.595 59.595 58.977 0.618 RESID 322 (E): CB 29.122 29.122 28.982 0.140 RESID 322 (E): H 8.082 8.082 8.134 -0.052 RESID 323 (Q): N 118.092 118.092 120.609 -2.517 RESID 323 (Q): HA 4.047 4.047 4.050 -0.003 RESID 323 (Q): C 179.154 179.154 178.600 0.554 RESID 323 (Q): CA 59.318 59.318 58.946 0.372 RESID 323 (Q): CB 28.449 28.449 29.016 -0.567 RESID 323 (Q): H 7.841 7.841 8.082 -0.241 RESID 324 (V): N 121.608 121.608 117.496 4.112 RESID 324 (V): HA 3.625 3.625 3.660 -0.035 RESID 324 (V): C 177.497 177.497 178.010 -0.513 RESID 324 (V): CA 66.727 66.727 66.249 0.478 RESID 324 (V): CB 31.670 31.670 30.840 0.830 RESID 324 (V): H 7.997 7.997 8.594 -0.597 RESID 325 (R): N 119.044 119.044 120.041 -0.997 RESID 325 (R): HA 3.904 3.904 4.027 -0.123 RESID 325 (R): C 178.317 178.317 178.457 -0.140 RESID 325 (R): CA 60.599 60.599 59.762 0.837 RESID 325 (R): CB 30.212 30.212 29.616 0.597 RESID 325 (R): H 8.372 8.372 8.119 0.253 RESID 326 (E): N 118.063 118.063 120.069 -2.006 RESID 326 (E): HA 4.094 4.094 4.115 -0.021 RESID 326 (E): C 178.613 178.613 178.850 -0.237 RESID 326 (E): CA 59.313 59.313 59.147 0.166 RESID 326 (E): CB 29.274 29.274 29.449 -0.175 RESID 326 (E): H 8.076 8.076 8.229 -0.153 RESID 327 (A): N 123.324 123.324 124.137 -0.813 RESID 327 (A): HA 4.090 4.090 4.152 -0.062 RESID 327 (A): C 180.969 180.969 179.528 1.441 RESID 327 (A): CA 55.584 55.584 55.294 0.290 RESID 327 (A): CB 17.696 17.696 18.316 -0.620 RESID 327 (A): H 8.004 8.004 8.623 -0.619 RESID 328 (L): N 119.249 119.249 119.777 -0.528 RESID 328 (L): HA 4.135 4.135 4.075 0.060 RESID 328 (L): C 179.643 179.643 179.246 0.397 RESID 328 (L): CA 58.193 58.193 57.872 0.321 RESID 328 (L): CB 41.725 41.725 40.973 0.752 RESID 328 (L): H 8.553 8.553 8.090 0.463 RESID 329 (R): N 120.249 120.249 118.558 1.691 RESID 329 (R): HA 4.121 4.121 4.484 -0.363 RESID 329 (R): C 179.503 179.503 179.082 0.421 RESID 329 (R): CA 59.723 59.723 59.419 0.304 RESID 329 (R): CB 30.282 30.282 29.967 0.315 RESID 329 (R): H 8.279 8.279 8.135 0.144 RESID 330 (K): N 119.850 119.850 120.387 -0.537 RESID 330 (K): HA 3.953 3.953 4.068 -0.115 RESID 330 (K): C 179.032 179.032 178.584 0.448 RESID 330 (K): CA 59.822 59.822 58.776 1.046 RESID 330 (K): CB 32.437 32.437 31.900 0.537 RESID 330 (K): H 8.084 8.084 8.379 -0.295 RESID 331 (A): N 122.296 122.296 121.565 0.731 RESID 331 (A): HA 4.072 4.072 4.111 -0.039 RESID 331 (A): C 179.276 179.276 179.987 -0.711 RESID 331 (A): CA 55.218 55.218 55.227 -0.009 RESID 331 (A): CB 17.969 17.969 18.325 -0.356 RESID 331 (A): H 8.156 8.156 8.134 0.022 RESID 332 (E): N 118.063 118.063 119.301 -1.238 RESID 332 (E): HA 3.527 3.527 4.185 -0.658 RESID 332 (E): C 178.142 178.142 179.262 -1.120 RESID 332 (E): CA 59.750 59.750 59.581 0.169 RESID 332 (E): CB 29.014 29.014 29.520 -0.506 RESID 332 (E): H 8.311 8.311 8.250 0.061 RESID 333 (K): N 117.403 117.403 118.659 -1.256 RESID 333 (K): HA 4.006 4.006 4.097 -0.091 RESID 333 (K): C 179.660 179.660 179.044 0.616 RESID 333 (K): CA 58.480 58.480 58.921 -0.441 RESID 333 (K): CB 31.946 31.946 31.711 0.235 RESID 333 (K): H 7.694 7.694 8.312 -0.618 RESID 334 (E): N 120.483 120.483 120.812 -0.329 RESID 334 (E): HA 4.050 4.050 4.082 -0.032 RESID 334 (E): C 179.102 179.102 178.645 0.457 RESID 334 (E): CA 59.175 59.175 59.187 -0.012 RESID 334 (E): CB 29.152 29.152 29.157 -0.005 RESID 334 (E): H 7.911 7.911 8.022 -0.111 RESID 335 (L): N 120.905 120.905 120.742 0.163 RESID 335 (L): HA 3.902 3.902 4.059 -0.157 RESID 335 (L): C 179.311 179.311 179.050 0.261 RESID 335 (L): CA 58.231 58.231 58.450 -0.220 RESID 335 (L): CB 41.680 41.680 41.905 -0.225 RESID 335 (L): H 8.179 8.179 8.047 0.132 RESID 336 (E): N 117.321 117.321 118.220 -0.899 RESID 336 (E): HA 3.909 3.909 4.210 -0.301 RESID 336 (E): C 178.369 178.369 179.808 -1.439 RESID 336 (E): CA 58.703 58.703 58.888 -0.185 RESID 336 (E): CB 29.667 29.667 29.003 0.664 RESID 336 (E): H 8.133 8.133 8.959 -0.826 RESID 337 (S): N 112.613 112.613 115.303 -2.690 RESID 337 (S): HA 4.247 4.247 4.285 -0.038 RESID 337 (S): C 174.792 174.792 175.459 -0.667 RESID 337 (S): CA 59.939 59.939 60.052 -0.113 RESID 337 (S): CB 63.686 63.686 63.267 0.419 RESID 337 (S): H 7.784 7.784 8.208 -0.424 RESID 338 (H): N 118.649 118.649 118.989 -0.340 RESID 338 (H): HA 4.672 4.672 4.593 0.079 RESID 338 (H): C 174.827 174.827 177.286 -2.459 RESID 338 (H): CA 55.514 55.514 59.139 -3.625 RESID 338 (H): CB 28.796 28.796 30.703 -1.907 RESID 338 (H): H 7.827 7.827 8.206 -0.379 RESID 339 (S): N 115.440 115.440 116.300 -0.860 RESID 339 (S): HA 4.269 4.269 4.409 -0.140 RESID 339 (S): C 175.159 175.159 175.674 -0.515 RESID 339 (S): CA 60.454 60.454 60.792 -0.338 RESID 339 (S): CB 63.508 63.508 62.133 1.375 RESID 339 (S): H 7.950 7.950 8.521 -0.571 RESID 340 (S): N 115.411 115.411 116.983 -1.572 RESID 340 (S): HA 4.334 4.334 4.129 0.205 RESID 340 (S): C 174.531 174.531 174.986 -0.455 RESID 340 (S): CA 59.460 59.460 60.771 -1.311 RESID 340 (S): CB 63.644 63.644 62.795 0.849 RESID 340 (S): H 8.110 8.110 7.877 0.233 RESID 341 (W): N 121.124 121.124 121.060 0.064 RESID 341 (W): HA 4.520 4.520 4.447 0.073 RESID 341 (W): C 175.473 175.473 175.046 0.427 RESID 341 (W): CA 57.359 57.359 58.019 -0.660 RESID 341 (W): CB 29.552 29.552 31.381 -1.829 RESID 341 (W): H 7.937 7.937 7.642 0.295 RESID 342 (Y): N 118.854 118.854 115.658 3.196 RESID 342 (Y): HA 4.485 4.485 4.132 0.353 RESID 342 (Y): C 174.565 174.565 174.612 -0.047 RESID 342 (Y): CA 57.243 57.243 58.374 -1.131 RESID 342 (Y): CB 39.528 39.528 35.891 3.637 RESID 342 (Y): H 7.490 7.490 8.192 -0.702 RESID 343 (A): N 125.050 125.050 127.891 -2.841 RESID 343 (A): CA 51.389 51.389 50.322 1.067 RESID 343 (A): CB 18.275 18.275 20.116 -1.841 RESID 343 (A): H 7.910 7.910 8.399 -0.489 RESID 344 (P): HA 4.225 4.225 4.547 -0.322 RESID 344 (P): C 178.317 178.317 178.122 0.195 RESID 344 (P): CA 65.458 65.458 62.350 3.108 RESID 344 (P): CB 31.514 31.514 32.889 -1.375 RESID 345 (E): N 117.213 117.213 119.594 -2.381 RESID 345 (E): HA 4.029 4.029 3.915 0.114 RESID 345 (E): C 178.177 178.177 178.569 -0.392 RESID 345 (E): CA 59.744 59.744 59.660 0.084 RESID 345 (E): CB 29.133 29.133 29.106 0.027 RESID 345 (E): H 8.846 8.846 8.944 -0.098 RESID 346 (A): N 121.754 121.754 121.634 0.120 RESID 346 (A): HA 4.094 4.094 4.190 -0.096 RESID 346 (A): C 179.398 179.398 179.722 -0.324 RESID 346 (A): CA 55.146 55.146 54.944 0.202 RESID 346 (A): CB 18.576 18.576 17.843 0.733 RESID 346 (A): H 7.827 7.827 8.570 -0.743 RESID 347 (L): N 118.180 118.180 119.292 -1.112 RESID 347 (L): HA 3.782 3.782 4.187 -0.405 RESID 347 (L): C 179.468 179.468 178.736 0.732 RESID 347 (L): CA 58.163 58.163 58.074 0.089 RESID 347 (L): CB 41.915 41.915 42.020 -0.105 RESID 347 (L): H 7.712 7.712 7.893 -0.181 RESID 348 (Q): N 118.557 118.557 119.129 -0.572 RESID 348 (Q): HA 3.933 3.933 3.966 -0.033 RESID 348 (Q): C 178.596 178.596 178.690 -0.094 RESID 348 (Q): CA 59.698 59.698 59.331 0.367 RESID 348 (Q): CB 28.615 28.615 28.618 -0.003 RESID 348 (Q): H 8.080 8.080 8.120 -0.040 RESID 349 (K): N 118.707 118.707 120.592 -1.885 RESID 349 (K): HA 4.062 4.062 4.139 -0.077 RESID 349 (K): C 178.299 178.299 178.275 0.024 RESID 349 (K): CA 59.581 59.581 58.939 0.642 RESID 349 (K): CB 32.100 32.100 32.150 -0.050 RESID 349 (K): H 7.893 7.893 8.573 -0.680 RESID 350 (W): N 120.963 120.963 121.472 -0.509 RESID 350 (W): HA 4.210 4.210 4.253 -0.043 RESID 350 (W): C 179.084 179.084 178.075 1.009 RESID 350 (W): CA 61.477 61.477 60.704 0.773 RESID 350 (W): CB 29.157 29.157 29.290 -0.133 RESID 350 (W): H 8.231 8.231 8.197 0.034 RESID 351 (L): N 120.875 120.875 119.407 1.468 RESID 351 (L): HA 4.144 4.144 3.095 1.049 RESID 351 (L): C 178.509 178.509 179.021 -0.512 RESID 351 (L): CA 58.257 58.257 56.784 1.473 RESID 351 (L): CB 41.861 41.861 41.290 0.571 RESID 351 (L): H 8.788 8.788 8.121 0.667 RESID 352 (Q): N 116.803 116.803 120.174 -3.371 RESID 352 (Q): HA 3.964 3.964 3.989 -0.025 RESID 352 (Q): C 178.561 178.561 178.408 0.153 RESID 352 (Q): CA 59.567 59.567 58.870 0.697 RESID 352 (Q): CB 28.446 28.446 28.298 0.148 RESID 352 (Q): H 8.041 8.041 8.183 -0.142 RESID 353 (L): N 121.080 121.080 119.362 1.718 RESID 353 (L): HA 4.051 4.051 4.055 -0.004 RESID 353 (L): C 178.666 178.666 179.189 -0.523 RESID 353 (L): CA 58.389 58.389 58.448 -0.059 RESID 353 (L): CB 42.170 42.170 41.499 0.671 RESID 353 (L): H 8.344 8.344 8.497 -0.153 RESID 354 (T): N 111.749 111.749 115.251 -3.502 RESID 354 (T): C 175.857 175.857 176.588 -0.731 RESID 354 (T): CA 66.706 66.706 67.080 -0.374 RESID 354 (T): CB 68.681 68.681 67.912 0.769 RESID 354 (T): H 8.188 8.188 7.991 0.197 RESID 355 (H): N 119.352 119.352 121.514 -2.162 RESID 355 (H): CA 59.217 59.217 60.390 -1.173 RESID 355 (H): CB 33.204 33.204 30.338 2.866 RESID 355 (H): H 7.928 7.928 8.588 -0.660 RESID 356 (E): HA 3.924 3.924 3.849 0.075 RESID 356 (E): C 179.154 179.154 179.249 -0.095 RESID 356 (E): CA 59.734 59.734 59.155 0.579 RESID 356 (E): CB 29.227 29.227 29.331 -0.104 RESID 357 (V): N 119.311 119.311 121.268 -1.957 RESID 357 (V): HA 3.516 3.516 3.856 -0.340 RESID 357 (V): C 177.479 177.479 178.199 -0.720 RESID 357 (V): CA 66.803 66.803 66.242 0.561 RESID 357 (V): CB 31.536 31.536 31.288 0.248 RESID 357 (V): H 8.201 8.201 8.318 -0.117 RESID 358 (E): N 119.674 119.674 120.898 -1.224 RESID 358 (E): HA 4.040 4.040 4.154 -0.114 RESID 358 (E): C 178.892 178.892 179.571 -0.679 RESID 358 (E): CA 60.171 60.171 59.814 0.357 RESID 358 (E): CB 29.422 29.422 29.188 0.234 RESID 358 (E): H 7.975 7.975 8.614 -0.639 RESID 359 (V): N 118.356 118.356 121.267 -2.911 RESID 359 (V): HA 3.631 3.631 3.908 -0.277 RESID 359 (V): C 176.031 176.031 177.901 -1.870 RESID 359 (V): CA 66.749 66.749 66.396 0.353 RESID 359 (V): CB 32.069 32.069 31.467 0.602 RESID 359 (V): H 8.071 8.071 8.169 -0.098 RESID 360 (Q): N 119.015 119.015 120.681 -1.666 RESID 360 (Q): HA 4.127 4.127 3.829 0.298 RESID 360 (Q): C 178.369 178.369 178.299 0.070 RESID 360 (Q): CA 59.037 59.037 59.427 -0.390 RESID 360 (Q): CB 28.209 28.209 28.582 -0.373 RESID 360 (Q): H 8.073 8.073 8.066 0.007 RESID 361 (Y): N 120.172 120.172 117.791 2.381 RESID 361 (Y): HA 4.083 4.083 4.153 -0.070 RESID 361 (Y): C 177.200 177.200 177.886 -0.686 RESID 361 (Y): CA 61.748 61.748 61.683 0.065 RESID 361 (Y): CB 38.352 38.352 38.468 -0.116 RESID 361 (Y): H 8.723 8.723 8.759 -0.036 RESID 362 (Y): N 118.707 118.707 120.424 -1.717 RESID 362 (Y): HA 3.973 3.973 4.010 -0.037 RESID 362 (Y): C 177.723 177.723 177.315 0.408 RESID 362 (Y): CA 62.004 62.004 60.725 1.279 RESID 362 (Y): CB 37.937 37.937 37.686 0.251 RESID 362 (Y): H 8.421 8.421 8.624 -0.203 RESID 363 (N): N 117.671 117.671 118.154 -0.483 RESID 363 (N): HA 4.353 4.353 3.755 0.598 RESID 363 (N): C 177.880 177.880 176.779 1.101 RESID 363 (N): CA 56.777 56.777 56.330 0.447 RESID 363 (N): CB 38.580 38.580 38.341 0.239 RESID 363 (N): H 8.305 8.305 7.608 0.697 RESID 364 (I): N 121.461 121.461 120.898 0.563 RESID 364 (I): HA 3.699 3.699 3.734 -0.035 RESID 364 (I): C 178.194 178.194 177.515 0.679 RESID 364 (I): CA 65.098 65.098 64.159 0.939 RESID 364 (I): CB 38.100 38.100 37.484 0.616 RESID 364 (I): H 8.201 8.201 7.949 0.252 RESID 365 (K): N 120.861 120.861 119.417 1.444 RESID 365 (K): HA 4.076 4.076 4.048 0.028 RESID 365 (K): C 179.433 179.433 178.720 0.713 RESID 365 (K): CA 59.315 59.315 59.827 -0.512 RESID 365 (K): CB 31.752 31.752 32.462 -0.710 RESID 365 (K): H 8.103 8.103 8.540 -0.437 RESID 366 (K): N 120.289 120.289 120.957 -0.668 RESID 366 (K): CA 59.630 59.630 59.851 -0.221 RESID 366 (K): CB 32.281 32.281 32.578 -0.297 RESID 366 (K): H 8.297 8.297 8.462 -0.165 RESID 367 (Q): HA 4.083 4.083 3.991 0.092 RESID 367 (Q): C 178.509 178.509 178.433 0.076 RESID 367 (Q): CA 59.022 59.022 58.701 0.321 RESID 367 (Q): CB 28.992 28.992 28.190 0.802 RESID 368 (N): N 117.931 117.931 119.801 -1.870 RESID 368 (N): HA 4.454 4.454 4.418 0.036 RESID 368 (N): C 177.078 177.078 177.303 -0.225 RESID 368 (N): CA 56.001 56.001 55.869 0.132 RESID 368 (N): CB 38.648 38.648 38.190 0.458 RESID 368 (N): H 8.289 8.289 8.073 0.216 RESID 369 (A): N 123.439 123.439 122.523 0.916 RESID 369 (A): HA 4.105 4.105 4.068 0.037 RESID 369 (A): C 179.800 179.800 179.952 -0.152 RESID 369 (A): CA 55.326 55.326 55.363 -0.037 RESID 369 (A): CB 18.150 18.150 18.295 -0.145 RESID 369 (A): H 8.132 8.132 8.615 -0.483 RESID 370 (E): N 117.931 117.931 118.528 -0.597 RESID 370 (E): HA 3.942 3.942 3.953 -0.011 RESID 370 (E): C 178.561 178.561 179.165 -0.604 RESID 370 (E): CA 59.533 59.533 59.420 0.113 RESID 370 (E): CB 29.500 29.500 29.625 -0.125 RESID 370 (E): H 8.262 8.262 8.255 0.007 RESID 371 (K): N 118.722 118.722 119.927 -1.205 RESID 371 (K): HA 4.013 4.013 4.033 -0.020 RESID 371 (K): C 178.215 178.215 179.002 -0.787 RESID 371 (K): CA 59.569 59.569 58.805 0.764 RESID 371 (K): CB 32.353 32.353 32.274 0.079 RESID 371 (K): H 7.974 7.974 7.997 -0.023 RESID 372 (Q): N 117.052 117.052 119.609 -2.557 RESID 372 (Q): HA 4.007 4.007 4.084 -0.077 RESID 372 (Q): C 178.317 178.317 178.486 -0.169 RESID 372 (Q): CA 58.653 58.653 58.925 -0.272 RESID 372 (Q): CB 28.578 28.578 28.463 0.115 RESID 372 (Q): H 7.924 7.924 8.434 -0.510 RESID 373 (L): N 120.216 120.216 120.340 -0.124 RESID 373 (L): HA 4.124 4.124 4.031 0.093 RESID 373 (L): C 178.578 178.578 178.993 -0.415 RESID 373 (L): CA 57.866 57.866 57.640 0.226 RESID 373 (L): CB 41.984 41.984 41.648 0.336 RESID 373 (L): H 7.897 7.897 8.262 -0.365 RESID 374 (L): N 119.894 119.894 121.385 -1.491 RESID 374 (L): HA 4.098 4.098 4.040 0.058 RESID 374 (L): C 179.137 179.137 178.903 0.234 RESID 374 (L): CA 57.895 57.895 58.370 -0.475 RESID 374 (L): CB 41.937 41.937 40.975 0.962 RESID 374 (L): H 7.900 7.900 8.131 -0.231 RESID 375 (V): N 118.561 118.561 115.880 2.681 RESID 375 (V): HA 3.770 3.770 3.818 -0.048 RESID 375 (V): C 178.282 178.282 178.014 0.268 RESID 375 (V): CA 65.307 65.307 65.939 -0.632 RESID 375 (V): CB 32.139 32.139 30.452 1.687 RESID 375 (V): H 7.959 7.959 8.105 -0.146 RESID 376 (A): N 123.776 123.776 124.107 -0.331 RESID 376 (A): HA 4.166 4.166 4.078 0.088 RESID 376 (A): C 179.625 179.625 179.376 0.249 RESID 376 (A): CA 54.406 54.406 55.344 -0.938 RESID 376 (A): CB 18.263 18.263 18.377 -0.114 RESID 376 (A): H 7.973 7.973 8.258 -0.285 RESID 377 (K): N 119.235 119.235 119.619 -0.384 RESID 377 (K): HA 4.083 4.083 4.001 0.082 RESID 377 (K): C 178.212 178.212 179.028 -0.816 RESID 377 (K): CA 58.831 58.831 59.403 -0.572 RESID 377 (K): CB 32.840 32.840 32.217 0.623 RESID 377 (K): H 8.234 8.234 8.524 -0.290 RESID 378 (E): N 119.513 119.513 117.791 1.722 RESID 378 (E): HA 4.127 4.127 4.134 -0.007 RESID 378 (E): C 178.578 178.578 179.159 -0.581 RESID 378 (E): CA 58.543 58.543 59.275 -0.732 RESID 378 (E): CB 29.736 29.736 29.254 0.482 RESID 378 (E): H 8.307 8.307 8.105 0.202 RESID 379 (G): N 107.427 107.427 107.427 0.000 RESID 379 (G): C 175.176 175.176 175.981 -0.805 RESID 379 (G): CA 46.613 46.613 46.944 -0.331 RESID 379 (G): H 8.275 8.275 8.191 0.084 RESID 380 (A): N 123.205 123.205 124.178 -0.973 RESID 380 (A): HA 4.162 4.162 4.130 0.032 RESID 380 (A): C 179.154 179.154 179.845 -0.691 RESID 380 (A): CA 54.232 54.232 54.918 -0.686 RESID 380 (A): CB 18.668 18.668 18.383 0.285 RESID 380 (A): H 8.007 8.007 8.546 -0.539 RESID 381 (E): N 117.360 117.360 116.871 0.489 RESID 381 (E): HA 4.099 4.099 4.419 -0.320 RESID 381 (E): C 177.811 177.811 178.323 -0.512 RESID 381 (E): CA 58.259 58.259 58.305 -0.046 RESID 381 (E): CB 29.785 29.785 29.767 0.018 RESID 381 (E): H 8.169 8.169 7.911 0.258 RESID 382 (K): N 118.942 118.942 117.576 1.366 RESID 382 (K): HA 4.075 4.075 4.156 -0.081 RESID 382 (K): C 177.619 177.619 179.094 -1.475 RESID 382 (K): CA 58.343 58.343 58.052 0.291 RESID 382 (K): CB 32.809 32.809 32.672 0.137 RESID 382 (K): H 7.924 7.924 7.853 0.071 RESID 383 (I): N 117.682 117.682 113.851 3.831 RESID 383 (I): C 176.554 176.554 176.818 -0.264 RESID 383 (I): CA 62.277 62.277 63.020 -0.743 RESID 383 (I): CB 38.519 38.519 38.584 -0.065 RESID 383 (I): H 7.614 7.614 7.881 -0.267 RESID 384 (K): N 122.252 122.252 121.242 1.010 RESID 384 (K): HA 4.197 4.197 4.583 -0.386 RESID 384 (K): C 176.520 176.520 175.322 1.198 RESID 384 (K): CA 57.090 57.090 55.469 1.621 RESID 384 (K): CB 33.078 33.078 32.294 0.784 RESID 384 (K): H 7.878 7.878 8.197 -0.319 RESID 385 (K): N 120.582 120.582 123.364 -2.782 RESID 385 (K): HA 4.256 4.256 4.396 -0.140 RESID 385 (K): C 176.066 176.066 176.072 -0.006 RESID 385 (K): CA 56.639 56.639 55.087 1.552 RESID 385 (K): CB 33.319 33.319 33.087 0.232 RESID 385 (K): H 7.928 7.928 8.758 -0.830 RESID 386 (K): N 122.326 122.326 118.083 4.243 RESID 386 (K): HA 4.248 4.248 3.887 0.361 RESID 386 (K): C 175.298 175.298 175.504 -0.206 RESID 386 (K): CA 56.839 56.839 57.271 -0.432 RESID 386 (K): CB 33.303 33.303 30.077 3.226 RESID 386 (K): H 8.082 8.082 8.580 -0.498 N HA C CA CB H RESID -2 (M): -3.434 -0.105 -0.470 1.179 -0.259 -0.296 RESID -1 (A): -6.330 -0.124 1.410 0.619 1.422 -0.223 RESID 313 (R): -0.373 -0.030 -1.244 -1.327 0.200 0.064 RESID 314 (Q): 2.394 -0.039 -1.699 -1.203 1.323 -0.352 RESID 315 (K): -1.348 0.129 -1.649 -1.395 1.311 0.492 RESID 316 (Y): 0.678 0.323 -1.647 -3.146 0.811 0.311 RESID 317 (A): 3.078 0.283 -0.527 -1.168 0.722 -0.117 RESID 318 (E): -0.659 -0.020 -0.713 0.053 -0.037 0.480 RESID 319 (E): -0.154 0.042 -0.566 0.468 0.526 -0.095 RESID 320 (E): 0.137 -0.077 -0.698 0.901 0.243 -0.506 RESID 321 (L): -1.885 0.182 0.225 -0.404 0.169 -0.410 RESID 322 (E): 1.027 0.086 0.053 0.618 0.140 -0.052 RESID 323 (Q): -2.517 -0.003 0.554 0.372 -0.567 -0.241 RESID 324 (V): 4.112 -0.035 -0.513 0.478 0.830 -0.597 RESID 325 (R): -0.997 -0.123 -0.140 0.837 0.597 0.253 RESID 326 (E): -2.006 -0.021 -0.237 0.166 -0.175 -0.153 RESID 327 (A): -0.813 -0.062 1.441 0.290 -0.620 -0.619 RESID 328 (L): -0.528 0.060 0.397 0.321 0.752 0.463 RESID 329 (R): 1.691 -0.363 0.421 0.304 0.315 0.144 RESID 330 (K): -0.537 -0.115 0.448 1.046 0.537 -0.295 RESID 331 (A): 0.731 -0.039 -0.711 -0.009 -0.356 0.022 RESID 332 (E): -1.238 -0.658 -1.120 0.169 -0.506 0.061 RESID 333 (K): -1.256 -0.091 0.616 -0.441 0.235 -0.618 RESID 334 (E): -0.329 -0.032 0.457 -0.012 -0.005 -0.111 RESID 335 (L): 0.163 -0.157 0.261 -0.220 -0.225 0.132 RESID 336 (E): -0.899 -0.301 -1.439 -0.185 0.664 -0.826 RESID 337 (S): -2.690 -0.038 -0.667 -0.113 0.419 -0.424 RESID 338 (H): -0.340 0.079 -2.459 -3.625 -1.907 -0.379 RESID 339 (S): -0.860 -0.140 -0.515 -0.338 1.375 -0.571 RESID 340 (S): -1.572 0.205 -0.455 -1.311 0.849 0.233 RESID 341 (W): 0.064 0.073 0.427 -0.660 -1.829 0.295 RESID 342 (Y): 3.196 0.353 -0.047 -1.131 3.637 -0.702 RESID 343 (A): -2.841 ----- ----- 1.067 -1.841 -0.489 RESID 344 (P): ----- -0.322 0.195 3.108 -1.375 ----- RESID 345 (E): -2.381 0.114 -0.392 0.084 0.027 -0.098 RESID 346 (A): 0.120 -0.096 -0.324 0.202 0.733 -0.743 RESID 347 (L): -1.112 -0.405 0.732 0.089 -0.105 -0.181 RESID 348 (Q): -0.572 -0.033 -0.094 0.367 -0.003 -0.040 RESID 349 (K): -1.885 -0.077 0.024 0.642 -0.050 -0.680 RESID 350 (W): -0.509 -0.043 1.009 0.773 -0.133 0.034 RESID 351 (L): 1.468 1.049 -0.512 1.473 0.571 0.667 RESID 352 (Q): -3.371 -0.025 0.153 0.697 0.148 -0.142 RESID 353 (L): 1.718 -0.004 -0.523 -0.059 0.671 -0.153 RESID 354 (T): -3.502 ----- -0.731 -0.374 0.769 0.197 RESID 355 (H): -2.162 ----- ----- -1.173 2.866 -0.660 RESID 356 (E): ----- 0.075 -0.095 0.579 -0.104 ----- RESID 357 (V): -1.957 -0.340 -0.720 0.561 0.248 -0.117 RESID 358 (E): -1.224 -0.114 -0.679 0.357 0.234 -0.639 RESID 359 (V): -2.911 -0.277 -1.870 0.353 0.602 -0.098 RESID 360 (Q): -1.666 0.298 0.070 -0.390 -0.373 0.007 RESID 361 (Y): 2.381 -0.070 -0.686 0.065 -0.116 -0.036 RESID 362 (Y): -1.717 -0.037 0.408 1.279 0.251 -0.203 RESID 363 (N): -0.483 0.598 1.101 0.447 0.239 0.697 RESID 364 (I): 0.563 -0.035 0.679 0.939 0.616 0.252 RESID 365 (K): 1.444 0.028 0.713 -0.512 -0.710 -0.437 RESID 366 (K): -0.668 ----- ----- -0.221 -0.297 -0.165 RESID 367 (Q): ----- 0.092 0.076 0.321 0.802 ----- RESID 368 (N): -1.870 0.036 -0.225 0.132 0.458 0.216 RESID 369 (A): 0.916 0.037 -0.152 -0.037 -0.145 -0.483 RESID 370 (E): -0.597 -0.011 -0.604 0.113 -0.125 0.007 RESID 371 (K): -1.205 -0.020 -0.787 0.764 0.079 -0.023 RESID 372 (Q): -2.557 -0.077 -0.169 -0.272 0.115 -0.510 RESID 373 (L): -0.124 0.093 -0.415 0.226 0.336 -0.365 RESID 374 (L): -1.491 0.058 0.234 -0.475 0.962 -0.231 RESID 375 (V): 2.681 -0.048 0.268 -0.632 1.687 -0.146 RESID 376 (A): -0.331 0.088 0.249 -0.938 -0.114 -0.285 RESID 377 (K): -0.384 0.082 -0.816 -0.572 0.623 -0.290 RESID 378 (E): 1.722 -0.007 -0.581 -0.732 0.482 0.202 RESID 379 (G): 0.000 ----- -0.805 -0.331 ----- 0.084 RESID 380 (A): -0.973 0.032 -0.691 -0.686 0.285 -0.539 RESID 381 (E): 0.489 -0.320 -0.512 -0.046 0.018 0.258 RESID 382 (K): 1.366 -0.081 -1.475 0.291 0.137 0.071 RESID 383 (I): 3.831 ----- -0.264 -0.743 -0.065 -0.267 RESID 384 (K): 1.010 -0.386 1.198 1.621 0.784 -0.319 RESID 385 (K): -2.782 -0.140 -0.006 1.552 0.232 -0.830 RESID 386 (K): 4.243 0.361 -0.206 -0.432 3.226 -0.498 DATA CS_STAT_INFO N RMS: 1.969 ppm Count: 73 Average Difference: 0.422 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 73 Average Difference: 0.006 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 74 Average Difference: 0.235 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 77 Average Difference: -0.014 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 76 Average Difference: -0.304 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 73 Average Difference: 0.159 +/- 0.353 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.424 0.207 RESID -3 (H): C 174.845 174.845 174.251 0.594 RESID -3 (H): CA 56.103 56.103 56.475 -0.372 RESID -3 (H): CB 29.948 29.948 30.494 -0.546 RESID -2 (M): N 121.300 121.300 125.045 -3.745 RESID -2 (M): HA 4.386 4.386 4.549 -0.163 RESID -2 (M): C 175.874 175.874 174.853 1.021 RESID -2 (M): CA 55.898 55.898 53.596 2.302 RESID -2 (M): CB 33.203 33.203 35.796 -2.593 RESID -2 (M): H 8.297 8.297 8.277 0.020 RESID -1 (A): N 124.904 124.904 126.284 -1.380 RESID -1 (A): HA 4.285 4.285 4.293 -0.008 RESID -1 (A): C 177.793 177.793 176.391 1.402 RESID -1 (A): CA 53.001 53.001 52.705 0.296 RESID -1 (A): CB 19.357 19.357 18.360 0.997 RESID -1 (A): H 8.311 8.311 8.340 -0.029 RESID 313 (R): N 121.930 121.930 122.475 -0.545 RESID 313 (R): HA 4.244 4.244 4.325 -0.081 RESID 313 (R): C 176.677 176.677 177.647 -0.970 RESID 313 (R): CA 57.250 57.250 57.912 -0.662 RESID 313 (R): CB 30.578 30.578 30.000 0.578 RESID 313 (R): H 8.234 8.234 8.713 -0.479 RESID 314 (Q): N 120.172 120.172 118.380 1.792 RESID 314 (Q): HA 4.149 4.149 4.239 -0.090 RESID 314 (Q): C 176.188 176.188 178.237 -2.049 RESID 314 (Q): CA 57.285 57.285 57.704 -0.419 RESID 314 (Q): CB 29.197 29.197 27.859 1.338 RESID 314 (Q): H 8.194 8.194 7.782 0.411 RESID 315 (K): N 120.875 120.875 122.123 -1.248 RESID 315 (K): HA 4.176 4.176 4.089 0.087 RESID 315 (K): C 176.868 176.868 178.757 -1.889 RESID 315 (K): CA 57.175 57.175 58.988 -1.813 RESID 315 (K): CB 32.980 32.980 31.824 1.156 RESID 315 (K): H 8.041 8.041 7.572 0.469 RESID 316 (Y): N 119.630 119.630 118.644 0.986 RESID 316 (Y): HA 4.488 4.488 4.173 0.315 RESID 316 (Y): C 176.607 176.607 178.008 -1.401 RESID 316 (Y): CA 58.849 58.849 62.007 -3.158 RESID 316 (Y): CB 38.701 38.701 38.022 0.679 RESID 316 (Y): H 8.051 8.051 7.630 0.421 RESID 317 (A): N 123.747 123.747 121.131 2.616 RESID 317 (A): HA 4.196 4.196 3.932 0.264 RESID 317 (A): C 179.032 179.032 179.514 -0.482 RESID 317 (A): CA 54.309 54.309 55.474 -1.165 RESID 317 (A): CB 18.668 18.668 17.973 0.695 RESID 317 (A): H 8.319 8.319 8.701 -0.382 RESID 318 (E): N 118.341 118.341 119.034 -0.693 RESID 318 (E): HA 3.965 3.965 3.969 -0.004 RESID 318 (E): C 178.247 178.247 178.910 -0.663 RESID 318 (E): CA 59.706 59.706 59.709 -0.003 RESID 318 (E): CB 29.592 29.592 29.588 0.004 RESID 318 (E): H 8.581 8.581 8.344 0.237 RESID 319 (E): N 118.808 118.808 119.009 -0.201 RESID 319 (E): HA 4.060 4.060 3.995 0.065 RESID 319 (E): C 178.875 178.875 179.440 -0.565 RESID 319 (E): CA 59.681 59.681 59.506 0.175 RESID 319 (E): CB 29.673 29.673 29.276 0.397 RESID 319 (E): H 8.301 8.301 8.300 0.001 RESID 320 (E): N 119.996 119.996 119.528 0.468 RESID 320 (E): HA 4.040 4.040 4.127 -0.087 RESID 320 (E): C 178.509 178.509 179.076 -0.567 RESID 320 (E): CA 59.528 59.528 58.680 0.848 RESID 320 (E): CB 29.564 29.564 29.388 0.176 RESID 320 (E): H 8.144 8.144 8.445 -0.301 RESID 321 (L): N 119.147 119.147 121.322 -2.175 RESID 321 (L): HA 4.115 4.115 3.933 0.182 RESID 321 (L): C 178.683 178.683 178.402 0.281 RESID 321 (L): CA 57.986 57.986 58.488 -0.502 RESID 321 (L): CB 41.942 41.942 41.799 0.143 RESID 321 (L): H 8.018 8.018 8.460 -0.442 RESID 322 (E): N 119.055 119.055 117.195 1.860 RESID 322 (E): HA 4.040 4.040 3.907 0.133 RESID 322 (E): C 179.032 179.032 178.781 0.251 RESID 322 (E): CA 59.595 59.595 59.072 0.524 RESID 322 (E): CB 29.122 29.122 28.859 0.263 RESID 322 (E): H 8.082 8.082 8.201 -0.119 RESID 323 (Q): N 118.092 118.092 120.627 -2.535 RESID 323 (Q): HA 4.047 4.047 4.036 0.011 RESID 323 (Q): C 179.154 179.154 178.462 0.692 RESID 323 (Q): CA 59.318 59.318 58.707 0.611 RESID 323 (Q): CB 28.449 28.449 28.378 0.071 RESID 323 (Q): H 7.841 7.841 8.076 -0.235 RESID 324 (V): N 121.608 121.608 117.566 4.042 RESID 324 (V): HA 3.625 3.625 3.663 -0.038 RESID 324 (V): C 177.497 177.497 177.809 -0.312 RESID 324 (V): CA 66.727 66.727 66.213 0.514 RESID 324 (V): CB 31.670 31.670 31.070 0.600 RESID 324 (V): H 7.997 7.997 8.449 -0.452 RESID 325 (R): N 119.044 119.044 119.452 -0.408 RESID 325 (R): HA 3.904 3.904 3.979 -0.075 RESID 325 (R): C 178.317 178.317 178.504 -0.187 RESID 325 (R): CA 60.599 60.599 59.507 1.092 RESID 325 (R): CB 30.212 30.212 29.610 0.602 RESID 325 (R): H 8.372 8.372 7.856 0.516 RESID 326 (E): N 118.063 118.063 120.290 -2.227 RESID 326 (E): HA 4.094 4.094 4.058 0.036 RESID 326 (E): C 178.613 178.613 178.960 -0.347 RESID 326 (E): CA 59.313 59.313 58.962 0.351 RESID 326 (E): CB 29.274 29.274 29.073 0.201 RESID 326 (E): H 8.076 8.076 8.371 -0.295 RESID 327 (A): N 123.324 123.324 123.298 0.026 RESID 327 (A): HA 4.090 4.090 3.991 0.099 RESID 327 (A): C 180.969 180.969 179.637 1.332 RESID 327 (A): CA 55.584 55.584 55.515 0.069 RESID 327 (A): CB 17.696 17.696 18.369 -0.673 RESID 327 (A): H 8.004 8.004 8.538 -0.534 RESID 328 (L): N 119.249 119.249 119.362 -0.113 RESID 328 (L): HA 4.135 4.135 4.079 0.056 RESID 328 (L): C 179.643 179.643 179.367 0.276 RESID 328 (L): CA 58.193 58.193 57.773 0.420 RESID 328 (L): CB 41.725 41.725 40.986 0.739 RESID 328 (L): H 8.553 8.553 8.095 0.458 RESID 329 (R): N 120.249 120.249 118.355 1.894 RESID 329 (R): HA 4.121 4.121 4.183 -0.062 RESID 329 (R): C 179.503 179.503 178.925 0.578 RESID 329 (R): CA 59.723 59.723 59.688 0.035 RESID 329 (R): CB 30.282 30.282 29.917 0.365 RESID 329 (R): H 8.279 8.279 8.084 0.195 RESID 330 (K): N 119.850 119.850 120.913 -1.063 RESID 330 (K): HA 3.953 3.953 4.094 -0.141 RESID 330 (K): C 179.032 179.032 178.534 0.498 RESID 330 (K): CA 59.822 59.822 58.735 1.087 RESID 330 (K): CB 32.437 32.437 31.937 0.500 RESID 330 (K): H 8.084 8.084 8.519 -0.435 RESID 331 (A): N 122.296 122.296 121.624 0.672 RESID 331 (A): HA 4.072 4.072 4.208 -0.136 RESID 331 (A): C 179.276 179.276 180.038 -0.762 RESID 331 (A): CA 55.218 55.218 55.155 0.063 RESID 331 (A): CB 17.969 17.969 18.412 -0.443 RESID 331 (A): H 8.156 8.156 8.107 0.049 RESID 332 (E): N 118.063 118.063 119.160 -1.097 RESID 332 (E): HA 3.527 3.527 4.174 -0.647 RESID 332 (E): C 178.142 178.142 178.922 -0.780 RESID 332 (E): CA 59.750 59.750 59.415 0.335 RESID 332 (E): CB 29.014 29.014 29.561 -0.547 RESID 332 (E): H 8.311 8.311 8.225 0.086 RESID 333 (K): N 117.403 117.403 120.176 -2.773 RESID 333 (K): HA 4.006 4.006 4.256 -0.250 RESID 333 (K): C 179.660 179.660 178.800 0.860 RESID 333 (K): CA 58.480 58.480 59.011 -0.531 RESID 333 (K): CB 31.946 31.946 32.125 -0.179 RESID 333 (K): H 7.694 7.694 8.250 -0.556 RESID 334 (E): N 120.483 120.483 120.404 0.079 RESID 334 (E): HA 4.050 4.050 4.055 -0.005 RESID 334 (E): C 179.102 179.102 178.732 0.370 RESID 334 (E): CA 59.175 59.175 59.251 -0.076 RESID 334 (E): CB 29.152 29.152 29.070 0.082 RESID 334 (E): H 7.911 7.911 8.009 -0.098 RESID 335 (L): N 120.905 120.905 120.526 0.379 RESID 335 (L): HA 3.902 3.902 4.050 -0.148 RESID 335 (L): C 179.311 179.311 179.098 0.213 RESID 335 (L): CA 58.231 58.231 58.312 -0.081 RESID 335 (L): CB 41.680 41.680 41.843 -0.163 RESID 335 (L): H 8.179 8.179 8.036 0.143 RESID 336 (E): N 117.321 117.321 118.814 -1.493 RESID 336 (E): HA 3.909 3.909 4.202 -0.293 RESID 336 (E): C 178.369 178.369 179.907 -1.538 RESID 336 (E): CA 58.703 58.703 58.867 -0.164 RESID 336 (E): CB 29.667 29.667 29.051 0.616 RESID 336 (E): H 8.133 8.133 8.684 -0.551 RESID 337 (S): N 112.613 112.613 115.615 -3.002 RESID 337 (S): HA 4.247 4.247 4.298 -0.051 RESID 337 (S): C 174.792 174.792 175.599 -0.807 RESID 337 (S): CA 59.939 59.939 60.517 -0.578 RESID 337 (S): CB 63.686 63.686 63.081 0.605 RESID 337 (S): H 7.784 7.784 8.248 -0.464 RESID 338 (H): N 118.649 118.649 120.253 -1.604 RESID 338 (H): HA 4.672 4.672 4.550 0.122 RESID 338 (H): C 174.827 174.827 177.307 -2.480 RESID 338 (H): CA 55.514 55.514 59.492 -3.978 RESID 338 (H): CB 28.796 28.796 30.873 -2.077 RESID 338 (H): H 7.827 7.827 8.290 -0.463 RESID 339 (S): N 115.440 115.440 116.126 -0.686 RESID 339 (S): HA 4.269 4.269 4.374 -0.105 RESID 339 (S): C 175.159 175.159 175.785 -0.626 RESID 339 (S): CA 60.454 60.454 60.813 -0.359 RESID 339 (S): CB 63.508 63.508 62.143 1.365 RESID 339 (S): H 7.950 7.950 8.549 -0.599 RESID 340 (S): N 115.411 115.411 116.893 -1.482 RESID 340 (S): HA 4.334 4.334 4.090 0.244 RESID 340 (S): C 174.531 174.531 174.864 -0.333 RESID 340 (S): CA 59.460 59.460 60.683 -1.223 RESID 340 (S): CB 63.644 63.644 63.252 0.392 RESID 340 (S): H 8.110 8.110 7.839 0.271 RESID 341 (W): N 121.124 121.124 120.696 0.428 RESID 341 (W): HA 4.520 4.520 4.558 -0.038 RESID 341 (W): C 175.473 175.473 175.346 0.127 RESID 341 (W): CA 57.359 57.359 57.983 -0.624 RESID 341 (W): CB 29.552 29.552 31.857 -2.305 RESID 341 (W): H 7.937 7.937 7.532 0.405 RESID 342 (Y): N 118.854 118.854 116.614 2.240 RESID 342 (Y): HA 4.485 4.485 4.234 0.251 RESID 342 (Y): C 174.565 174.565 174.834 -0.269 RESID 342 (Y): CA 57.243 57.243 59.025 -1.782 RESID 342 (Y): CB 39.528 39.528 36.568 2.960 RESID 342 (Y): H 7.490 7.490 8.017 -0.527 RESID 343 (A): N 125.050 125.050 128.070 -3.020 RESID 343 (A): CA 51.389 51.389 49.805 1.584 RESID 343 (A): CB 18.275 18.275 19.524 -1.249 RESID 343 (A): H 7.910 7.910 8.462 -0.552 RESID 344 (P): HA 4.225 4.225 4.485 -0.260 RESID 344 (P): C 178.317 178.317 178.016 0.301 RESID 344 (P): CA 65.458 65.458 62.828 2.630 RESID 344 (P): CB 31.514 31.514 32.528 -1.014 RESID 345 (E): N 117.213 117.213 118.661 -1.448 RESID 345 (E): HA 4.029 4.029 4.012 0.017 RESID 345 (E): C 178.177 178.177 178.640 -0.463 RESID 345 (E): CA 59.744 59.744 59.628 0.116 RESID 345 (E): CB 29.133 29.133 29.073 0.060 RESID 345 (E): H 8.846 8.846 8.732 0.114 RESID 346 (A): N 121.754 121.754 121.852 -0.098 RESID 346 (A): HA 4.094 4.094 4.205 -0.111 RESID 346 (A): C 179.398 179.398 179.733 -0.335 RESID 346 (A): CA 55.146 55.146 54.994 0.152 RESID 346 (A): CB 18.576 18.576 17.845 0.731 RESID 346 (A): H 7.827 7.827 8.596 -0.769 RESID 347 (L): N 118.180 118.180 119.669 -1.489 RESID 347 (L): HA 3.782 3.782 4.230 -0.448 RESID 347 (L): C 179.468 179.468 178.681 0.787 RESID 347 (L): CA 58.163 58.163 58.053 0.110 RESID 347 (L): CB 41.915 41.915 42.115 -0.201 RESID 347 (L): H 7.712 7.712 7.773 -0.061 RESID 348 (Q): N 118.557 118.557 119.515 -0.958 RESID 348 (Q): HA 3.933 3.933 3.999 -0.066 RESID 348 (Q): C 178.596 178.596 178.819 -0.223 RESID 348 (Q): CA 59.698 59.698 59.338 0.360 RESID 348 (Q): CB 28.615 28.615 28.601 0.014 RESID 348 (Q): H 8.080 8.080 8.106 -0.026 RESID 349 (K): N 118.707 118.707 119.517 -0.810 RESID 349 (K): HA 4.062 4.062 4.183 -0.121 RESID 349 (K): C 178.299 178.299 178.713 -0.414 RESID 349 (K): CA 59.581 59.581 58.883 0.698 RESID 349 (K): CB 32.100 32.100 32.149 -0.049 RESID 349 (K): H 7.893 7.893 8.607 -0.714 RESID 350 (W): N 120.963 120.963 122.549 -1.586 RESID 350 (W): HA 4.210 4.210 4.282 -0.072 RESID 350 (W): C 179.084 179.084 177.977 1.107 RESID 350 (W): CA 61.477 61.477 60.733 0.744 RESID 350 (W): CB 29.157 29.157 29.270 -0.113 RESID 350 (W): H 8.231 8.231 8.461 -0.230 RESID 351 (L): N 120.875 120.875 120.784 0.091 RESID 351 (L): HA 4.144 4.144 3.194 0.950 RESID 351 (L): C 178.509 178.509 178.507 0.002 RESID 351 (L): CA 58.257 58.257 56.311 1.946 RESID 351 (L): CB 41.861 41.861 41.540 0.321 RESID 351 (L): H 8.788 8.788 8.017 0.771 RESID 352 (Q): N 116.803 116.803 120.078 -3.275 RESID 352 (Q): HA 3.964 3.964 4.003 -0.039 RESID 352 (Q): C 178.561 178.561 178.259 0.302 RESID 352 (Q): CA 59.567 59.567 59.201 0.366 RESID 352 (Q): CB 28.446 28.446 28.674 -0.228 RESID 352 (Q): H 8.041 8.041 8.162 -0.121 RESID 353 (L): N 121.080 121.080 119.658 1.422 RESID 353 (L): HA 4.051 4.051 4.003 0.048 RESID 353 (L): C 178.666 178.666 179.077 -0.411 RESID 353 (L): CA 58.389 58.389 58.402 -0.013 RESID 353 (L): CB 42.170 42.170 41.594 0.575 RESID 353 (L): H 8.344 8.344 8.515 -0.171 RESID 354 (T): N 111.749 111.749 114.965 -3.216 RESID 354 (T): C 175.857 175.857 176.353 -0.496 RESID 354 (T): CA 66.706 66.706 67.329 -0.623 RESID 354 (T): CB 68.681 68.681 68.008 0.673 RESID 354 (T): H 8.188 8.188 8.015 0.173 RESID 355 (H): N 119.352 119.352 120.919 -1.567 RESID 355 (H): CA 59.217 59.217 59.907 -0.690 RESID 355 (H): CB 33.204 33.204 30.099 3.104 RESID 355 (H): H 7.928 7.928 8.543 -0.615 RESID 356 (E): HA 3.924 3.924 3.729 0.195 RESID 356 (E): C 179.154 179.154 179.146 0.008 RESID 356 (E): CA 59.734 59.734 59.190 0.545 RESID 356 (E): CB 29.227 29.227 29.593 -0.366 RESID 357 (V): N 119.311 119.311 119.804 -0.493 RESID 357 (V): HA 3.516 3.516 3.766 -0.250 RESID 357 (V): C 177.479 177.479 178.230 -0.751 RESID 357 (V): CA 66.803 66.803 66.493 0.310 RESID 357 (V): CB 31.536 31.536 31.391 0.145 RESID 357 (V): H 8.201 8.201 8.240 -0.039 RESID 358 (E): N 119.674 119.674 120.398 -0.724 RESID 358 (E): HA 4.040 4.040 4.154 -0.114 RESID 358 (E): C 178.892 178.892 179.662 -0.770 RESID 358 (E): CA 60.171 60.171 59.818 0.353 RESID 358 (E): CB 29.422 29.422 29.235 0.187 RESID 358 (E): H 7.975 7.975 8.639 -0.664 RESID 359 (V): N 118.356 118.356 121.192 -2.836 RESID 359 (V): HA 3.631 3.631 3.933 -0.302 RESID 359 (V): C 176.031 176.031 178.150 -2.119 RESID 359 (V): CA 66.749 66.749 66.243 0.506 RESID 359 (V): CB 32.069 32.069 31.611 0.458 RESID 359 (V): H 8.071 8.071 8.172 -0.101 RESID 360 (Q): N 119.015 119.015 120.636 -1.621 RESID 360 (Q): HA 4.127 4.127 3.901 0.226 RESID 360 (Q): C 178.369 178.369 178.124 0.245 RESID 360 (Q): CA 59.037 59.037 58.552 0.485 RESID 360 (Q): CB 28.209 28.209 28.067 0.142 RESID 360 (Q): H 8.073 8.073 8.209 -0.136 RESID 361 (Y): N 120.172 120.172 119.042 1.130 RESID 361 (Y): HA 4.083 4.083 4.126 -0.043 RESID 361 (Y): C 177.200 177.200 177.955 -0.755 RESID 361 (Y): CA 61.748 61.748 62.111 -0.363 RESID 361 (Y): CB 38.352 38.352 38.324 0.028 RESID 361 (Y): H 8.723 8.723 8.639 0.084 RESID 362 (Y): N 118.707 118.707 120.780 -2.073 RESID 362 (Y): HA 3.973 3.973 4.006 -0.033 RESID 362 (Y): C 177.723 177.723 177.381 0.342 RESID 362 (Y): CA 62.004 62.004 61.139 0.865 RESID 362 (Y): CB 37.937 37.937 37.610 0.327 RESID 362 (Y): H 8.421 8.421 8.623 -0.202 RESID 363 (N): N 117.671 117.671 117.710 -0.039 RESID 363 (N): HA 4.353 4.353 3.685 0.668 RESID 363 (N): C 177.880 177.880 177.003 0.877 RESID 363 (N): CA 56.777 56.777 55.567 1.210 RESID 363 (N): CB 38.580 38.580 37.864 0.717 RESID 363 (N): H 8.305 8.305 7.684 0.621 RESID 364 (I): N 121.461 121.461 120.606 0.855 RESID 364 (I): HA 3.699 3.699 3.682 0.017 RESID 364 (I): C 178.194 178.194 177.370 0.824 RESID 364 (I): CA 65.098 65.098 64.521 0.577 RESID 364 (I): CB 38.100 38.100 37.610 0.490 RESID 364 (I): H 8.201 8.201 7.948 0.253 RESID 365 (K): N 120.861 120.861 119.252 1.609 RESID 365 (K): HA 4.076 4.076 4.014 0.062 RESID 365 (K): C 179.433 179.433 178.750 0.683 RESID 365 (K): CA 59.315 59.315 59.941 -0.626 RESID 365 (K): CB 31.752 31.752 32.371 -0.619 RESID 365 (K): H 8.103 8.103 8.601 -0.498 RESID 366 (K): N 120.289 120.289 120.836 -0.547 RESID 366 (K): CA 59.630 59.630 59.910 -0.280 RESID 366 (K): CB 32.281 32.281 32.523 -0.242 RESID 366 (K): H 8.297 8.297 8.432 -0.135 RESID 367 (Q): HA 4.083 4.083 4.002 0.081 RESID 367 (Q): C 178.509 178.509 178.554 -0.045 RESID 367 (Q): CA 59.022 59.022 58.663 0.359 RESID 367 (Q): CB 28.992 28.992 28.253 0.739 RESID 368 (N): N 117.931 117.931 119.356 -1.425 RESID 368 (N): HA 4.454 4.454 4.439 0.015 RESID 368 (N): C 177.078 177.078 177.609 -0.531 RESID 368 (N): CA 56.001 56.001 56.339 -0.338 RESID 368 (N): CB 38.648 38.648 38.568 0.080 RESID 368 (N): H 8.289 8.289 8.395 -0.106 RESID 369 (A): N 123.439 123.439 123.491 -0.052 RESID 369 (A): HA 4.105 4.105 4.053 0.052 RESID 369 (A): C 179.800 179.800 179.630 0.170 RESID 369 (A): CA 55.326 55.326 55.521 -0.195 RESID 369 (A): CB 18.150 18.150 18.206 -0.056 RESID 369 (A): H 8.132 8.132 8.711 -0.579 RESID 370 (E): N 117.931 117.931 118.625 -0.694 RESID 370 (E): HA 3.942 3.942 3.927 0.015 RESID 370 (E): C 178.561 178.561 179.189 -0.628 RESID 370 (E): CA 59.533 59.533 59.492 0.041 RESID 370 (E): CB 29.500 29.500 29.568 -0.068 RESID 370 (E): H 8.262 8.262 8.452 -0.190 RESID 371 (K): N 118.722 118.722 119.818 -1.096 RESID 371 (K): HA 4.013 4.013 4.013 -0.000 RESID 371 (K): C 178.215 178.215 178.725 -0.510 RESID 371 (K): CA 59.569 59.569 58.841 0.728 RESID 371 (K): CB 32.353 32.353 32.242 0.111 RESID 371 (K): H 7.974 7.974 7.944 0.030 RESID 372 (Q): N 117.052 117.052 119.499 -2.447 RESID 372 (Q): HA 4.007 4.007 4.066 -0.059 RESID 372 (Q): C 178.317 178.317 178.681 -0.364 RESID 372 (Q): CA 58.653 58.653 59.294 -0.641 RESID 372 (Q): CB 28.578 28.578 28.764 -0.186 RESID 372 (Q): H 7.924 7.924 8.155 -0.231 RESID 373 (L): N 120.216 120.216 119.994 0.222 RESID 373 (L): HA 4.124 4.124 4.014 0.110 RESID 373 (L): C 178.578 178.578 179.100 -0.522 RESID 373 (L): CA 57.866 57.866 57.538 0.328 RESID 373 (L): CB 41.984 41.984 41.777 0.207 RESID 373 (L): H 7.897 7.897 8.577 -0.680 RESID 374 (L): N 119.894 119.894 121.268 -1.374 RESID 374 (L): HA 4.098 4.098 4.008 0.090 RESID 374 (L): C 179.137 179.137 178.476 0.661 RESID 374 (L): CA 57.895 57.895 58.307 -0.412 RESID 374 (L): CB 41.937 41.937 41.615 0.322 RESID 374 (L): H 7.900 7.900 8.047 -0.147 RESID 375 (V): N 118.561 118.561 114.953 3.608 RESID 375 (V): HA 3.770 3.770 3.749 0.021 RESID 375 (V): C 178.282 178.282 177.737 0.545 RESID 375 (V): CA 65.307 65.307 66.039 -0.732 RESID 375 (V): CB 32.139 32.139 31.317 0.823 RESID 375 (V): H 7.959 7.959 8.175 -0.216 RESID 376 (A): N 123.776 123.776 123.430 0.346 RESID 376 (A): HA 4.166 4.166 4.113 0.053 RESID 376 (A): C 179.625 179.625 179.231 0.394 RESID 376 (A): CA 54.406 54.406 55.190 -0.784 RESID 376 (A): CB 18.263 18.263 18.244 0.019 RESID 376 (A): H 7.973 7.973 8.228 -0.255 RESID 377 (K): N 119.235 119.235 119.824 -0.589 RESID 377 (K): HA 4.083 4.083 4.005 0.078 RESID 377 (K): C 178.212 178.212 178.876 -0.664 RESID 377 (K): CA 58.831 58.831 59.372 -0.541 RESID 377 (K): CB 32.840 32.840 32.097 0.743 RESID 377 (K): H 8.234 8.234 8.549 -0.315 RESID 378 (E): N 119.513 119.513 118.021 1.492 RESID 378 (E): HA 4.127 4.127 4.070 0.057 RESID 378 (E): C 178.578 178.578 178.987 -0.409 RESID 378 (E): CA 58.543 58.543 59.421 -0.878 RESID 378 (E): CB 29.736 29.736 29.405 0.331 RESID 378 (E): H 8.307 8.307 8.052 0.255 RESID 379 (G): N 107.427 107.427 107.506 -0.079 RESID 379 (G): C 175.176 175.176 176.006 -0.830 RESID 379 (G): CA 46.613 46.613 47.020 -0.407 RESID 379 (G): H 8.275 8.275 8.193 0.082 RESID 380 (A): N 123.205 123.205 124.221 -1.016 RESID 380 (A): HA 4.162 4.162 4.061 0.101 RESID 380 (A): C 179.154 179.154 179.746 -0.592 RESID 380 (A): CA 54.232 54.232 55.023 -0.791 RESID 380 (A): CB 18.668 18.668 18.461 0.207 RESID 380 (A): H 8.007 8.007 8.464 -0.457 RESID 381 (E): N 117.360 117.360 117.608 -0.248 RESID 381 (E): HA 4.099 4.099 4.056 0.043 RESID 381 (E): C 177.811 177.811 179.024 -1.213 RESID 381 (E): CA 58.259 58.259 58.737 -0.478 RESID 381 (E): CB 29.785 29.785 29.678 0.107 RESID 381 (E): H 8.169 8.169 8.130 0.038 RESID 382 (K): N 118.942 118.942 117.699 1.243 RESID 382 (K): HA 4.075 4.075 4.233 -0.158 RESID 382 (K): C 177.619 177.619 178.512 -0.893 RESID 382 (K): CA 58.343 58.343 58.101 0.242 RESID 382 (K): CB 32.809 32.809 32.513 0.296 RESID 382 (K): H 7.924 7.924 7.945 -0.021 RESID 383 (I): N 117.682 117.682 114.345 3.337 RESID 383 (I): C 176.554 176.554 177.210 -0.656 RESID 383 (I): CA 62.277 62.277 63.253 -0.976 RESID 383 (I): CB 38.519 38.519 38.352 0.167 RESID 383 (I): H 7.614 7.614 7.895 -0.281 RESID 384 (K): N 122.252 122.252 119.889 2.363 RESID 384 (K): HA 4.197 4.197 4.294 -0.097 RESID 384 (K): C 176.520 176.520 176.357 0.163 RESID 384 (K): CA 57.090 57.090 57.698 -0.608 RESID 384 (K): CB 33.078 33.078 32.925 0.153 RESID 384 (K): H 7.878 7.878 8.281 -0.403 RESID 385 (K): N 120.582 120.582 118.159 2.423 RESID 385 (K): HA 4.256 4.256 4.564 -0.308 RESID 385 (K): C 176.066 176.066 175.103 0.963 RESID 385 (K): CA 56.639 56.639 54.739 1.900 RESID 385 (K): CB 33.319 33.319 34.998 -1.679 RESID 385 (K): H 7.928 7.928 7.318 0.610 RESID 386 (K): N 122.326 122.326 121.667 0.659 RESID 386 (K): HA 4.248 4.248 4.540 -0.292 RESID 386 (K): C 175.298 175.298 175.931 -0.633 RESID 386 (K): CA 56.839 56.839 54.769 2.070 RESID 386 (K): CB 33.303 33.303 31.065 2.238 RESID 386 (K): H 8.082 8.082 8.483 -0.401 N HA C CA CB H RESID -2 (M): -3.745 -0.163 1.021 2.302 -2.593 0.020 RESID -1 (A): -1.380 -0.008 1.402 0.296 0.997 -0.029 RESID 313 (R): -0.545 -0.081 -0.970 -0.662 0.578 -0.479 RESID 314 (Q): 1.792 -0.090 -2.049 -0.419 1.338 0.411 RESID 315 (K): -1.248 0.087 -1.889 -1.813 1.156 0.469 RESID 316 (Y): 0.986 0.315 -1.401 -3.158 0.679 0.421 RESID 317 (A): 2.616 0.264 -0.482 -1.165 0.695 -0.382 RESID 318 (E): -0.693 -0.004 -0.663 -0.003 0.004 0.237 RESID 319 (E): -0.201 0.065 -0.565 0.175 0.397 0.001 RESID 320 (E): 0.468 -0.087 -0.567 0.848 0.176 -0.301 RESID 321 (L): -2.175 0.182 0.281 -0.502 0.143 -0.442 RESID 322 (E): 1.860 0.133 0.251 0.524 0.263 -0.119 RESID 323 (Q): -2.535 0.011 0.692 0.611 0.071 -0.235 RESID 324 (V): 4.042 -0.038 -0.312 0.514 0.600 -0.452 RESID 325 (R): -0.408 -0.075 -0.187 1.092 0.602 0.516 RESID 326 (E): -2.227 0.036 -0.347 0.351 0.201 -0.295 RESID 327 (A): 0.026 0.099 1.332 0.069 -0.673 -0.534 RESID 328 (L): -0.113 0.056 0.276 0.420 0.739 0.458 RESID 329 (R): 1.894 -0.062 0.578 0.035 0.365 0.195 RESID 330 (K): -1.063 -0.141 0.498 1.087 0.500 -0.435 RESID 331 (A): 0.672 -0.136 -0.762 0.063 -0.443 0.049 RESID 332 (E): -1.097 -0.647 -0.780 0.335 -0.547 0.086 RESID 333 (K): -2.773 -0.250 0.860 -0.531 -0.179 -0.556 RESID 334 (E): 0.079 -0.005 0.370 -0.076 0.082 -0.098 RESID 335 (L): 0.379 -0.148 0.213 -0.081 -0.163 0.143 RESID 336 (E): -1.493 -0.293 -1.538 -0.164 0.616 -0.551 RESID 337 (S): -3.002 -0.051 -0.807 -0.578 0.605 -0.464 RESID 338 (H): -1.604 0.122 -2.480 -3.978 -2.077 -0.463 RESID 339 (S): -0.686 -0.105 -0.626 -0.359 1.365 -0.599 RESID 340 (S): -1.482 0.244 -0.333 -1.223 0.392 0.271 RESID 341 (W): 0.428 -0.038 0.127 -0.624 -2.305 0.405 RESID 342 (Y): 2.240 0.251 -0.269 -1.782 2.960 -0.527 RESID 343 (A): -3.020 ----- ----- 1.584 -1.249 -0.552 RESID 344 (P): ----- -0.260 0.301 2.630 -1.014 ----- RESID 345 (E): -1.448 0.017 -0.463 0.116 0.060 0.114 RESID 346 (A): -0.098 -0.111 -0.335 0.152 0.731 -0.769 RESID 347 (L): -1.489 -0.448 0.787 0.110 -0.201 -0.061 RESID 348 (Q): -0.958 -0.066 -0.223 0.360 0.014 -0.026 RESID 349 (K): -0.810 -0.121 -0.414 0.698 -0.049 -0.714 RESID 350 (W): -1.586 -0.072 1.107 0.744 -0.113 -0.230 RESID 351 (L): 0.091 0.950 0.002 1.946 0.321 0.771 RESID 352 (Q): -3.275 -0.039 0.302 0.366 -0.228 -0.121 RESID 353 (L): 1.422 0.048 -0.411 -0.013 0.575 -0.171 RESID 354 (T): -3.216 ----- -0.496 -0.623 0.673 0.173 RESID 355 (H): -1.567 ----- ----- -0.690 3.104 -0.615 RESID 356 (E): ----- 0.195 0.008 0.545 -0.366 ----- RESID 357 (V): -0.493 -0.250 -0.751 0.310 0.145 -0.039 RESID 358 (E): -0.724 -0.114 -0.770 0.353 0.187 -0.664 RESID 359 (V): -2.836 -0.302 -2.119 0.506 0.458 -0.101 RESID 360 (Q): -1.621 0.226 0.245 0.485 0.142 -0.136 RESID 361 (Y): 1.130 -0.043 -0.755 -0.363 0.028 0.084 RESID 362 (Y): -2.073 -0.033 0.342 0.865 0.327 -0.202 RESID 363 (N): -0.039 0.668 0.877 1.210 0.717 0.621 RESID 364 (I): 0.855 0.017 0.824 0.577 0.490 0.253 RESID 365 (K): 1.609 0.062 0.683 -0.626 -0.619 -0.498 RESID 366 (K): -0.547 ----- ----- -0.280 -0.242 -0.135 RESID 367 (Q): ----- 0.081 -0.045 0.359 0.739 ----- RESID 368 (N): -1.425 0.015 -0.531 -0.338 0.080 -0.106 RESID 369 (A): -0.052 0.052 0.170 -0.195 -0.056 -0.579 RESID 370 (E): -0.694 0.015 -0.628 0.041 -0.068 -0.190 RESID 371 (K): -1.096 -0.000 -0.510 0.728 0.111 0.030 RESID 372 (Q): -2.447 -0.059 -0.364 -0.641 -0.186 -0.231 RESID 373 (L): 0.222 0.110 -0.522 0.328 0.207 -0.680 RESID 374 (L): -1.374 0.090 0.661 -0.412 0.322 -0.147 RESID 375 (V): 3.608 0.021 0.545 -0.732 0.823 -0.216 RESID 376 (A): 0.346 0.053 0.394 -0.784 0.019 -0.255 RESID 377 (K): -0.589 0.078 -0.664 -0.541 0.743 -0.315 RESID 378 (E): 1.492 0.057 -0.409 -0.878 0.331 0.255 RESID 379 (G): -0.079 ----- -0.830 -0.407 ----- 0.082 RESID 380 (A): -1.016 0.101 -0.592 -0.791 0.207 -0.457 RESID 381 (E): -0.248 0.043 -1.213 -0.478 0.107 0.038 RESID 382 (K): 1.243 -0.158 -0.893 0.242 0.296 -0.021 RESID 383 (I): 3.337 ----- -0.656 -0.976 0.167 -0.281 RESID 384 (K): 2.363 -0.097 0.163 -0.608 0.153 -0.403 RESID 385 (K): 2.423 -0.308 0.963 1.900 -1.679 0.610 RESID 386 (K): 0.659 -0.292 -0.633 2.070 2.238 -0.401 DATA CS_STAT_INFO N RMS: 1.729 ppm Count: 73 Average Difference: 0.343 +/- 1.707 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 73 Average Difference: -0.003 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 74 Average Difference: 0.208 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 77 Average Difference: -0.001 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 76 Average Difference: -0.190 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 73 Average Difference: 0.131 +/- 0.359 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.619 0.012 RESID -3 (H): C 174.845 174.845 175.351 -0.506 RESID -3 (H): CA 56.103 56.103 55.831 0.272 RESID -3 (H): CB 29.948 29.948 29.707 0.241 RESID -2 (M): N 121.300 121.300 121.972 -0.672 RESID -2 (M): HA 4.386 4.386 4.468 -0.082 RESID -2 (M): C 175.874 175.874 175.473 0.401 RESID -2 (M): CA 55.898 55.898 56.769 -0.871 RESID -2 (M): CB 33.203 33.203 33.077 0.126 RESID -2 (M): H 8.297 8.297 7.604 0.693 RESID -1 (A): N 124.904 124.904 122.486 2.418 RESID -1 (A): HA 4.285 4.285 4.464 -0.179 RESID -1 (A): C 177.793 177.793 175.970 1.823 RESID -1 (A): CA 53.001 53.001 51.123 1.878 RESID -1 (A): CB 19.357 19.357 19.009 0.347 RESID -1 (A): H 8.311 8.311 7.358 0.953 RESID 313 (R): N 121.930 121.930 122.544 -0.614 RESID 313 (R): HA 4.244 4.244 4.334 -0.090 RESID 313 (R): C 176.677 176.677 177.633 -0.956 RESID 313 (R): CA 57.250 57.250 58.429 -1.179 RESID 313 (R): CB 30.578 30.578 30.339 0.239 RESID 313 (R): H 8.234 8.234 8.864 -0.630 RESID 314 (Q): N 120.172 120.172 118.818 1.354 RESID 314 (Q): HA 4.149 4.149 4.222 -0.073 RESID 314 (Q): C 176.188 176.188 177.866 -1.678 RESID 314 (Q): CA 57.285 57.285 58.619 -1.334 RESID 314 (Q): CB 29.197 29.197 27.450 1.747 RESID 314 (Q): H 8.194 8.194 8.479 -0.285 RESID 315 (K): N 120.875 120.875 122.252 -1.377 RESID 315 (K): HA 4.176 4.176 3.969 0.207 RESID 315 (K): C 176.868 176.868 178.466 -1.598 RESID 315 (K): CA 57.175 57.175 59.681 -2.506 RESID 315 (K): CB 32.980 32.980 32.241 0.739 RESID 315 (K): H 8.041 8.041 7.613 0.428 RESID 316 (Y): N 119.630 119.630 118.446 1.184 RESID 316 (Y): HA 4.488 4.488 4.221 0.267 RESID 316 (Y): C 176.607 176.607 178.229 -1.622 RESID 316 (Y): CA 58.849 58.849 61.567 -2.718 RESID 316 (Y): CB 38.701 38.701 38.080 0.621 RESID 316 (Y): H 8.051 8.051 7.708 0.343 RESID 317 (A): N 123.747 123.747 120.953 2.794 RESID 317 (A): HA 4.196 4.196 3.936 0.260 RESID 317 (A): C 179.032 179.032 179.188 -0.156 RESID 317 (A): CA 54.309 54.309 55.617 -1.308 RESID 317 (A): CB 18.668 18.668 18.073 0.595 RESID 317 (A): H 8.319 8.319 8.622 -0.303 RESID 318 (E): N 118.341 118.341 119.025 -0.684 RESID 318 (E): HA 3.965 3.965 4.034 -0.069 RESID 318 (E): C 178.247 178.247 178.892 -0.645 RESID 318 (E): CA 59.706 59.706 59.541 0.165 RESID 318 (E): CB 29.592 29.592 29.703 -0.111 RESID 318 (E): H 8.581 8.581 8.190 0.391 RESID 319 (E): N 118.808 118.808 119.518 -0.710 RESID 319 (E): HA 4.060 4.060 4.009 0.051 RESID 319 (E): C 178.875 178.875 179.354 -0.479 RESID 319 (E): CA 59.681 59.681 59.627 0.054 RESID 319 (E): CB 29.673 29.673 29.635 0.038 RESID 319 (E): H 8.301 8.301 8.293 0.008 RESID 320 (E): N 119.996 119.996 120.116 -0.120 RESID 320 (E): HA 4.040 4.040 4.139 -0.099 RESID 320 (E): C 178.509 178.509 178.958 -0.449 RESID 320 (E): CA 59.528 59.528 58.924 0.604 RESID 320 (E): CB 29.564 29.564 29.753 -0.189 RESID 320 (E): H 8.144 8.144 8.401 -0.257 RESID 321 (L): N 119.147 119.147 121.533 -2.386 RESID 321 (L): HA 4.115 4.115 3.898 0.217 RESID 321 (L): C 178.683 178.683 178.374 0.309 RESID 321 (L): CA 57.986 57.986 58.431 -0.445 RESID 321 (L): CB 41.942 41.942 42.123 -0.181 RESID 321 (L): H 8.018 8.018 8.368 -0.350 RESID 322 (E): N 119.055 119.055 117.069 1.986 RESID 322 (E): HA 4.040 4.040 3.901 0.139 RESID 322 (E): C 179.032 179.032 178.683 0.349 RESID 322 (E): CA 59.595 59.595 59.145 0.451 RESID 322 (E): CB 29.122 29.122 28.865 0.257 RESID 322 (E): H 8.082 8.082 8.262 -0.180 RESID 323 (Q): N 118.092 118.092 120.586 -2.494 RESID 323 (Q): HA 4.047 4.047 4.037 0.010 RESID 323 (Q): C 179.154 179.154 178.549 0.605 RESID 323 (Q): CA 59.318 59.318 58.606 0.712 RESID 323 (Q): CB 28.449 28.449 28.387 0.062 RESID 323 (Q): H 7.841 7.841 8.020 -0.179 RESID 324 (V): N 121.608 121.608 116.846 4.762 RESID 324 (V): HA 3.625 3.625 3.609 0.016 RESID 324 (V): C 177.497 177.497 177.895 -0.398 RESID 324 (V): CA 66.727 66.727 66.076 0.651 RESID 324 (V): CB 31.670 31.670 31.422 0.248 RESID 324 (V): H 7.997 7.997 8.516 -0.519 RESID 325 (R): N 119.044 119.044 119.166 -0.122 RESID 325 (R): HA 3.904 3.904 4.092 -0.188 RESID 325 (R): C 178.317 178.317 178.523 -0.206 RESID 325 (R): CA 60.599 60.599 59.293 1.306 RESID 325 (R): CB 30.212 30.212 29.800 0.412 RESID 325 (R): H 8.372 8.372 8.041 0.331 RESID 326 (E): N 118.063 118.063 120.041 -1.978 RESID 326 (E): HA 4.094 4.094 4.117 -0.023 RESID 326 (E): C 178.613 178.613 179.013 -0.400 RESID 326 (E): CA 59.313 59.313 58.515 0.798 RESID 326 (E): CB 29.274 29.274 29.125 0.149 RESID 326 (E): H 8.076 8.076 8.437 -0.361 RESID 327 (A): N 123.324 123.324 123.578 -0.254 RESID 327 (A): HA 4.090 4.090 4.129 -0.039 RESID 327 (A): C 180.969 180.969 179.901 1.068 RESID 327 (A): CA 55.584 55.584 55.212 0.372 RESID 327 (A): CB 17.696 17.696 18.231 -0.535 RESID 327 (A): H 8.004 8.004 8.489 -0.485 RESID 328 (L): N 119.249 119.249 119.708 -0.459 RESID 328 (L): HA 4.135 4.135 4.090 0.045 RESID 328 (L): C 179.643 179.643 179.282 0.361 RESID 328 (L): CA 58.193 58.193 57.876 0.317 RESID 328 (L): CB 41.725 41.725 41.013 0.712 RESID 328 (L): H 8.553 8.553 8.068 0.485 RESID 329 (R): N 120.249 120.249 118.490 1.759 RESID 329 (R): HA 4.121 4.121 4.481 -0.360 RESID 329 (R): C 179.503 179.503 179.210 0.293 RESID 329 (R): CA 59.723 59.723 59.295 0.428 RESID 329 (R): CB 30.282 30.282 30.003 0.279 RESID 329 (R): H 8.279 8.279 8.155 0.124 RESID 330 (K): N 119.850 119.850 120.542 -0.692 RESID 330 (K): HA 3.953 3.953 4.058 -0.105 RESID 330 (K): C 179.032 179.032 178.572 0.460 RESID 330 (K): CA 59.822 59.822 58.849 0.973 RESID 330 (K): CB 32.437 32.437 31.949 0.488 RESID 330 (K): H 8.084 8.084 8.441 -0.357 RESID 331 (A): N 122.296 122.296 121.506 0.790 RESID 331 (A): HA 4.072 4.072 4.119 -0.047 RESID 331 (A): C 179.276 179.276 179.917 -0.641 RESID 331 (A): CA 55.218 55.218 55.191 0.027 RESID 331 (A): CB 17.969 17.969 18.356 -0.387 RESID 331 (A): H 8.156 8.156 8.115 0.041 RESID 332 (E): N 118.063 118.063 119.058 -0.995 RESID 332 (E): HA 3.527 3.527 4.142 -0.615 RESID 332 (E): C 178.142 178.142 178.890 -0.748 RESID 332 (E): CA 59.750 59.750 59.475 0.275 RESID 332 (E): CB 29.014 29.014 29.502 -0.488 RESID 332 (E): H 8.311 8.311 8.226 0.085 RESID 333 (K): N 117.403 117.403 119.913 -2.510 RESID 333 (K): HA 4.006 4.006 3.986 0.020 RESID 333 (K): C 179.660 179.660 178.784 0.876 RESID 333 (K): CA 58.480 58.480 59.077 -0.597 RESID 333 (K): CB 31.946 31.946 32.044 -0.098 RESID 333 (K): H 7.694 7.694 8.165 -0.471 RESID 334 (E): N 120.483 120.483 120.529 -0.046 RESID 334 (E): HA 4.050 4.050 3.923 0.127 RESID 334 (E): C 179.102 179.102 178.192 0.910 RESID 334 (E): CA 59.175 59.175 59.072 0.103 RESID 334 (E): CB 29.152 29.152 28.831 0.321 RESID 334 (E): H 7.911 7.911 7.961 -0.050 RESID 335 (L): N 120.905 120.905 120.754 0.151 RESID 335 (L): HA 3.902 3.902 3.265 0.637 RESID 335 (L): C 179.311 179.311 178.898 0.413 RESID 335 (L): CA 58.231 58.231 57.687 0.544 RESID 335 (L): CB 41.680 41.680 41.727 -0.047 RESID 335 (L): H 8.179 8.179 7.860 0.319 RESID 336 (E): N 117.321 117.321 118.022 -0.701 RESID 336 (E): HA 3.909 3.909 4.081 -0.172 RESID 336 (E): C 178.369 178.369 179.882 -1.513 RESID 336 (E): CA 58.703 58.703 58.949 -0.246 RESID 336 (E): CB 29.667 29.667 28.999 0.668 RESID 336 (E): H 8.133 8.133 8.681 -0.548 RESID 337 (S): N 112.613 112.613 115.039 -2.426 RESID 337 (S): HA 4.247 4.247 4.179 0.068 RESID 337 (S): C 174.792 174.792 175.259 -0.467 RESID 337 (S): CA 59.939 59.939 61.839 -1.900 RESID 337 (S): CB 63.686 63.686 63.324 0.362 RESID 337 (S): H 7.784 7.784 8.201 -0.417 RESID 338 (H): N 118.649 118.649 114.425 4.224 RESID 338 (H): HA 4.672 4.672 4.944 -0.272 RESID 338 (H): C 174.827 174.827 176.285 -1.458 RESID 338 (H): CA 55.514 55.514 55.897 -0.383 RESID 338 (H): CB 28.796 28.796 30.438 -1.642 RESID 338 (H): H 7.827 7.827 8.020 -0.193 RESID 339 (S): N 115.440 115.440 118.888 -3.448 RESID 339 (S): HA 4.269 4.269 4.431 -0.162 RESID 339 (S): C 175.159 175.159 175.730 -0.571 RESID 339 (S): CA 60.454 60.454 60.266 0.188 RESID 339 (S): CB 63.508 63.508 62.197 1.310 RESID 339 (S): H 7.950 7.950 8.298 -0.348 RESID 340 (S): N 115.411 115.411 115.942 -0.531 RESID 340 (S): HA 4.334 4.334 4.095 0.239 RESID 340 (S): C 174.531 174.531 175.332 -0.801 RESID 340 (S): CA 59.460 59.460 60.047 -0.587 RESID 340 (S): CB 63.644 63.644 63.126 0.518 RESID 340 (S): H 8.110 8.110 7.946 0.164 RESID 341 (W): N 121.124 121.124 121.793 -0.669 RESID 341 (W): HA 4.520 4.520 4.555 -0.035 RESID 341 (W): C 175.473 175.473 175.250 0.223 RESID 341 (W): CA 57.359 57.359 58.279 -0.919 RESID 341 (W): CB 29.552 29.552 31.617 -2.065 RESID 341 (W): H 7.937 7.937 7.165 0.772 RESID 342 (Y): N 118.854 118.854 116.160 2.694 RESID 342 (Y): HA 4.485 4.485 4.285 0.200 RESID 342 (Y): C 174.565 174.565 174.862 -0.297 RESID 342 (Y): CA 57.243 57.243 58.973 -1.730 RESID 342 (Y): CB 39.528 39.528 36.574 2.954 RESID 342 (Y): H 7.490 7.490 8.031 -0.541 RESID 343 (A): N 125.050 125.050 128.049 -2.999 RESID 343 (A): CA 51.389 51.389 49.835 1.554 RESID 343 (A): CB 18.275 18.275 19.489 -1.214 RESID 343 (A): H 7.910 7.910 8.429 -0.519 RESID 344 (P): HA 4.225 4.225 4.483 -0.258 RESID 344 (P): C 178.317 178.317 177.890 0.427 RESID 344 (P): CA 65.458 65.458 62.519 2.939 RESID 344 (P): CB 31.514 31.514 32.574 -1.060 RESID 345 (E): N 117.213 117.213 118.963 -1.750 RESID 345 (E): HA 4.029 4.029 3.972 0.057 RESID 345 (E): C 178.177 178.177 178.541 -0.364 RESID 345 (E): CA 59.744 59.744 59.826 -0.082 RESID 345 (E): CB 29.133 29.133 29.105 0.028 RESID 345 (E): H 8.846 8.846 8.720 0.126 RESID 346 (A): N 121.754 121.754 121.564 0.190 RESID 346 (A): HA 4.094 4.094 4.173 -0.079 RESID 346 (A): C 179.398 179.398 179.756 -0.358 RESID 346 (A): CA 55.146 55.146 54.913 0.233 RESID 346 (A): CB 18.576 18.576 17.747 0.829 RESID 346 (A): H 7.827 7.827 8.530 -0.703 RESID 347 (L): N 118.180 118.180 119.915 -1.735 RESID 347 (L): HA 3.782 3.782 4.251 -0.469 RESID 347 (L): C 179.468 179.468 178.709 0.759 RESID 347 (L): CA 58.163 58.163 58.113 0.050 RESID 347 (L): CB 41.915 41.915 42.026 -0.111 RESID 347 (L): H 7.712 7.712 7.730 -0.018 RESID 348 (Q): N 118.557 118.557 119.109 -0.552 RESID 348 (Q): HA 3.933 3.933 3.970 -0.037 RESID 348 (Q): C 178.596 178.596 178.596 0.000 RESID 348 (Q): CA 59.698 59.698 59.396 0.302 RESID 348 (Q): CB 28.615 28.615 28.632 -0.017 RESID 348 (Q): H 8.080 8.080 8.139 -0.059 RESID 349 (K): N 118.707 118.707 120.333 -1.626 RESID 349 (K): HA 4.062 4.062 4.186 -0.124 RESID 349 (K): C 178.299 178.299 178.658 -0.359 RESID 349 (K): CA 59.581 59.581 58.738 0.843 RESID 349 (K): CB 32.100 32.100 32.212 -0.112 RESID 349 (K): H 7.893 7.893 8.481 -0.588 RESID 350 (W): N 120.963 120.963 121.576 -0.613 RESID 350 (W): HA 4.210 4.210 4.341 -0.131 RESID 350 (W): C 179.084 179.084 177.905 1.179 RESID 350 (W): CA 61.477 61.477 60.716 0.761 RESID 350 (W): CB 29.157 29.157 29.432 -0.275 RESID 350 (W): H 8.231 8.231 8.354 -0.123 RESID 351 (L): N 120.875 120.875 121.182 -0.307 RESID 351 (L): HA 4.144 4.144 3.226 0.918 RESID 351 (L): C 178.509 178.509 178.593 -0.084 RESID 351 (L): CA 58.257 58.257 56.212 2.045 RESID 351 (L): CB 41.861 41.861 41.628 0.233 RESID 351 (L): H 8.788 8.788 8.102 0.686 RESID 352 (Q): N 116.803 116.803 120.222 -3.419 RESID 352 (Q): HA 3.964 3.964 3.941 0.023 RESID 352 (Q): C 178.561 178.561 178.248 0.313 RESID 352 (Q): CA 59.567 59.567 59.271 0.296 RESID 352 (Q): CB 28.446 28.446 28.659 -0.213 RESID 352 (Q): H 8.041 8.041 8.204 -0.163 RESID 353 (L): N 121.080 121.080 118.948 2.132 RESID 353 (L): HA 4.051 4.051 4.160 -0.109 RESID 353 (L): C 178.666 178.666 179.238 -0.572 RESID 353 (L): CA 58.389 58.389 57.794 0.595 RESID 353 (L): CB 42.170 42.170 41.211 0.959 RESID 353 (L): H 8.344 8.344 8.239 0.105 RESID 354 (T): N 111.749 111.749 115.459 -3.710 RESID 354 (T): C 175.857 175.857 176.314 -0.457 RESID 354 (T): CA 66.706 66.706 67.455 -0.749 RESID 354 (T): CB 68.681 68.681 68.149 0.532 RESID 354 (T): H 8.188 8.188 8.075 0.113 RESID 355 (H): N 119.352 119.352 120.843 -1.491 RESID 355 (H): CA 59.217 59.217 60.156 -0.939 RESID 355 (H): CB 33.204 33.204 30.123 3.081 RESID 355 (H): H 7.928 7.928 8.526 -0.598 RESID 356 (E): HA 3.924 3.924 3.845 0.079 RESID 356 (E): C 179.154 179.154 179.279 -0.125 RESID 356 (E): CA 59.734 59.734 59.296 0.438 RESID 356 (E): CB 29.227 29.227 29.707 -0.480 RESID 357 (V): N 119.311 119.311 119.270 0.041 RESID 357 (V): HA 3.516 3.516 3.849 -0.333 RESID 357 (V): C 177.479 177.479 178.260 -0.781 RESID 357 (V): CA 66.803 66.803 66.456 0.347 RESID 357 (V): CB 31.536 31.536 31.447 0.089 RESID 357 (V): H 8.201 8.201 8.335 -0.134 RESID 358 (E): N 119.674 119.674 121.164 -1.490 RESID 358 (E): HA 4.040 4.040 4.140 -0.100 RESID 358 (E): C 178.892 178.892 179.438 -0.546 RESID 358 (E): CA 60.171 60.171 59.826 0.345 RESID 358 (E): CB 29.422 29.422 29.204 0.218 RESID 358 (E): H 7.975 7.975 8.638 -0.663 RESID 359 (V): N 118.356 118.356 121.359 -3.003 RESID 359 (V): HA 3.631 3.631 3.983 -0.352 RESID 359 (V): C 176.031 176.031 178.247 -2.216 RESID 359 (V): CA 66.749 66.749 66.494 0.255 RESID 359 (V): CB 32.069 32.069 31.348 0.721 RESID 359 (V): H 8.071 8.071 8.174 -0.103 RESID 360 (Q): N 119.015 119.015 120.518 -1.503 RESID 360 (Q): HA 4.127 4.127 3.935 0.192 RESID 360 (Q): C 178.369 178.369 178.282 0.087 RESID 360 (Q): CA 59.037 59.037 58.583 0.454 RESID 360 (Q): CB 28.209 28.209 28.224 -0.015 RESID 360 (Q): H 8.073 8.073 8.107 -0.034 RESID 361 (Y): N 120.172 120.172 118.561 1.611 RESID 361 (Y): HA 4.083 4.083 4.147 -0.064 RESID 361 (Y): C 177.200 177.200 177.801 -0.601 RESID 361 (Y): CA 61.748 61.748 61.873 -0.125 RESID 361 (Y): CB 38.352 38.352 38.429 -0.077 RESID 361 (Y): H 8.723 8.723 8.719 0.004 RESID 362 (Y): N 118.707 118.707 120.602 -1.895 RESID 362 (Y): HA 3.973 3.973 4.008 -0.035 RESID 362 (Y): C 177.723 177.723 177.309 0.414 RESID 362 (Y): CA 62.004 62.004 60.763 1.242 RESID 362 (Y): CB 37.937 37.937 37.724 0.213 RESID 362 (Y): H 8.421 8.421 8.685 -0.264 RESID 363 (N): N 117.671 117.671 118.676 -1.005 RESID 363 (N): HA 4.353 4.353 3.659 0.694 RESID 363 (N): C 177.880 177.880 177.401 0.479 RESID 363 (N): CA 56.777 56.777 56.051 0.726 RESID 363 (N): CB 38.580 38.580 38.320 0.260 RESID 363 (N): H 8.305 8.305 7.601 0.704 RESID 364 (I): N 121.461 121.461 120.812 0.649 RESID 364 (I): HA 3.699 3.699 3.734 -0.035 RESID 364 (I): C 178.194 178.194 177.436 0.758 RESID 364 (I): CA 65.098 65.098 64.332 0.766 RESID 364 (I): CB 38.100 38.100 37.564 0.536 RESID 364 (I): H 8.201 8.201 7.879 0.322 RESID 365 (K): N 120.861 120.861 119.499 1.362 RESID 365 (K): HA 4.076 4.076 4.026 0.050 RESID 365 (K): C 179.433 179.433 178.788 0.645 RESID 365 (K): CA 59.315 59.315 59.896 -0.581 RESID 365 (K): CB 31.752 31.752 32.390 -0.638 RESID 365 (K): H 8.103 8.103 8.557 -0.454 RESID 366 (K): N 120.289 120.289 120.964 -0.675 RESID 366 (K): CA 59.630 59.630 59.807 -0.177 RESID 366 (K): CB 32.281 32.281 32.582 -0.301 RESID 366 (K): H 8.297 8.297 8.454 -0.157 RESID 367 (Q): HA 4.083 4.083 4.032 0.051 RESID 367 (Q): C 178.509 178.509 178.417 0.092 RESID 367 (Q): CA 59.022 59.022 58.617 0.405 RESID 367 (Q): CB 28.992 28.992 28.269 0.723 RESID 368 (N): N 117.931 117.931 120.248 -2.317 RESID 368 (N): HA 4.454 4.454 4.435 0.019 RESID 368 (N): C 177.078 177.078 177.456 -0.378 RESID 368 (N): CA 56.001 56.001 55.872 0.129 RESID 368 (N): CB 38.648 38.648 38.103 0.545 RESID 368 (N): H 8.289 8.289 8.295 -0.006 RESID 369 (A): N 123.439 123.439 123.077 0.362 RESID 369 (A): HA 4.105 4.105 4.032 0.073 RESID 369 (A): C 179.800 179.800 179.987 -0.187 RESID 369 (A): CA 55.326 55.326 55.405 -0.079 RESID 369 (A): CB 18.150 18.150 18.247 -0.097 RESID 369 (A): H 8.132 8.132 8.564 -0.432 RESID 370 (E): N 117.931 117.931 118.280 -0.349 RESID 370 (E): HA 3.942 3.942 3.981 -0.039 RESID 370 (E): C 178.561 178.561 179.471 -0.910 RESID 370 (E): CA 59.533 59.533 59.544 -0.011 RESID 370 (E): CB 29.500 29.500 29.554 -0.054 RESID 370 (E): H 8.262 8.262 8.212 0.050 RESID 371 (K): N 118.722 118.722 119.486 -0.764 RESID 371 (K): HA 4.013 4.013 4.044 -0.031 RESID 371 (K): C 178.215 178.215 179.426 -1.211 RESID 371 (K): CA 59.569 59.569 59.101 0.468 RESID 371 (K): CB 32.353 32.353 32.258 0.095 RESID 371 (K): H 7.974 7.974 7.966 0.008 RESID 372 (Q): N 117.052 117.052 119.568 -2.516 RESID 372 (Q): HA 4.007 4.007 4.085 -0.078 RESID 372 (Q): C 178.317 178.317 178.734 -0.417 RESID 372 (Q): CA 58.653 58.653 58.920 -0.267 RESID 372 (Q): CB 28.578 28.578 28.363 0.215 RESID 372 (Q): H 7.924 7.924 8.489 -0.565 RESID 373 (L): N 120.216 120.216 119.994 0.222 RESID 373 (L): HA 4.124 4.124 4.050 0.074 RESID 373 (L): C 178.578 178.578 179.054 -0.476 RESID 373 (L): CA 57.866 57.866 57.412 0.454 RESID 373 (L): CB 41.984 41.984 41.614 0.370 RESID 373 (L): H 7.897 7.897 8.064 -0.167 RESID 374 (L): N 119.894 119.894 121.356 -1.462 RESID 374 (L): HA 4.098 4.098 4.030 0.068 RESID 374 (L): C 179.137 179.137 178.816 0.321 RESID 374 (L): CA 57.895 57.895 58.256 -0.361 RESID 374 (L): CB 41.937 41.937 41.115 0.822 RESID 374 (L): H 7.900 7.900 8.068 -0.168 RESID 375 (V): N 118.561 118.561 114.749 3.812 RESID 375 (V): HA 3.770 3.770 3.889 -0.119 RESID 375 (V): C 178.282 178.282 178.065 0.217 RESID 375 (V): CA 65.307 65.307 65.528 -0.221 RESID 375 (V): CB 32.139 32.139 31.359 0.780 RESID 375 (V): H 7.959 7.959 8.121 -0.162 RESID 376 (A): N 123.776 123.776 123.189 0.587 RESID 376 (A): HA 4.166 4.166 4.108 0.058 RESID 376 (A): C 179.625 179.625 179.230 0.395 RESID 376 (A): CA 54.406 54.406 55.240 -0.835 RESID 376 (A): CB 18.263 18.263 18.264 -0.001 RESID 376 (A): H 7.973 7.973 8.350 -0.377 RESID 377 (K): N 119.235 119.235 119.681 -0.446 RESID 377 (K): HA 4.083 4.083 4.019 0.064 RESID 377 (K): C 178.212 178.212 178.898 -0.686 RESID 377 (K): CA 58.831 58.831 59.412 -0.581 RESID 377 (K): CB 32.840 32.840 32.220 0.620 RESID 377 (K): H 8.234 8.234 8.497 -0.263 RESID 378 (E): N 119.513 119.513 118.415 1.098 RESID 378 (E): HA 4.127 4.127 4.000 0.127 RESID 378 (E): C 178.578 178.578 179.107 -0.529 RESID 378 (E): CA 58.543 58.543 59.303 -0.760 RESID 378 (E): CB 29.736 29.736 29.411 0.325 RESID 378 (E): H 8.307 8.307 8.141 0.166 RESID 379 (G): N 107.427 107.427 107.191 0.236 RESID 379 (G): C 175.176 175.176 175.943 -0.767 RESID 379 (G): CA 46.613 46.613 46.898 -0.285 RESID 379 (G): H 8.275 8.275 8.162 0.113 RESID 380 (A): N 123.205 123.205 124.322 -1.117 RESID 380 (A): HA 4.162 4.162 4.069 0.093 RESID 380 (A): C 179.154 179.154 179.631 -0.477 RESID 380 (A): CA 54.232 54.232 55.008 -0.776 RESID 380 (A): CB 18.668 18.668 18.476 0.192 RESID 380 (A): H 8.007 8.007 8.540 -0.533 RESID 381 (E): N 117.360 117.360 116.217 1.143 RESID 381 (E): HA 4.099 4.099 4.090 0.009 RESID 381 (E): C 177.811 177.811 178.532 -0.721 RESID 381 (E): CA 58.259 58.259 58.397 -0.138 RESID 381 (E): CB 29.785 29.785 29.458 0.327 RESID 381 (E): H 8.169 8.169 8.031 0.138 RESID 382 (K): N 118.942 118.942 117.896 1.046 RESID 382 (K): HA 4.075 4.075 4.235 -0.160 RESID 382 (K): C 177.619 177.619 178.503 -0.884 RESID 382 (K): CA 58.343 58.343 57.635 0.708 RESID 382 (K): CB 32.809 32.809 32.718 0.091 RESID 382 (K): H 7.924 7.924 7.863 0.061 RESID 383 (I): N 117.682 117.682 114.199 3.483 RESID 383 (I): C 176.554 176.554 177.548 -0.994 RESID 383 (I): CA 62.277 62.277 62.438 -0.161 RESID 383 (I): CB 38.519 38.519 38.458 0.061 RESID 383 (I): H 7.614 7.614 7.830 -0.216 RESID 384 (K): N 122.252 122.252 120.587 1.665 RESID 384 (K): HA 4.197 4.197 4.146 0.051 RESID 384 (K): C 176.520 176.520 176.954 -0.434 RESID 384 (K): CA 57.090 57.090 58.309 -1.219 RESID 384 (K): CB 33.078 33.078 33.132 -0.054 RESID 384 (K): H 7.878 7.878 8.183 -0.305 RESID 385 (K): N 120.582 120.582 118.150 2.432 RESID 385 (K): HA 4.256 4.256 4.409 -0.153 RESID 385 (K): C 176.066 176.066 174.694 1.372 RESID 385 (K): CA 56.639 56.639 55.789 0.850 RESID 385 (K): CB 33.319 33.319 34.288 -0.969 RESID 385 (K): H 7.928 7.928 7.901 0.028 RESID 386 (K): N 122.326 122.326 123.019 -0.693 RESID 386 (K): HA 4.248 4.248 4.343 -0.095 RESID 386 (K): C 175.298 175.298 176.589 -1.291 RESID 386 (K): CA 56.839 56.839 56.654 0.185 RESID 386 (K): CB 33.303 33.303 33.110 0.193 RESID 386 (K): H 8.082 8.082 8.437 -0.355 N HA C CA CB H RESID -2 (M): -0.672 -0.082 0.401 -0.871 0.126 0.693 RESID -1 (A): 2.418 -0.179 1.823 1.878 0.347 0.953 RESID 313 (R): -0.614 -0.090 -0.956 -1.179 0.239 -0.630 RESID 314 (Q): 1.354 -0.073 -1.678 -1.334 1.747 -0.285 RESID 315 (K): -1.377 0.207 -1.598 -2.506 0.739 0.428 RESID 316 (Y): 1.184 0.267 -1.622 -2.718 0.621 0.343 RESID 317 (A): 2.794 0.260 -0.156 -1.308 0.595 -0.303 RESID 318 (E): -0.684 -0.069 -0.645 0.165 -0.111 0.391 RESID 319 (E): -0.710 0.051 -0.479 0.054 0.038 0.008 RESID 320 (E): -0.120 -0.099 -0.449 0.604 -0.189 -0.257 RESID 321 (L): -2.386 0.217 0.309 -0.445 -0.181 -0.350 RESID 322 (E): 1.986 0.139 0.349 0.451 0.257 -0.180 RESID 323 (Q): -2.494 0.010 0.605 0.712 0.062 -0.179 RESID 324 (V): 4.762 0.016 -0.398 0.651 0.248 -0.519 RESID 325 (R): -0.122 -0.188 -0.206 1.306 0.412 0.331 RESID 326 (E): -1.978 -0.023 -0.400 0.798 0.149 -0.361 RESID 327 (A): -0.254 -0.039 1.068 0.372 -0.535 -0.485 RESID 328 (L): -0.459 0.045 0.361 0.317 0.712 0.485 RESID 329 (R): 1.759 -0.360 0.293 0.428 0.279 0.124 RESID 330 (K): -0.692 -0.105 0.460 0.973 0.488 -0.357 RESID 331 (A): 0.790 -0.047 -0.641 0.027 -0.387 0.041 RESID 332 (E): -0.995 -0.615 -0.748 0.275 -0.488 0.085 RESID 333 (K): -2.510 0.020 0.876 -0.597 -0.098 -0.471 RESID 334 (E): -0.046 0.127 0.910 0.103 0.321 -0.050 RESID 335 (L): 0.151 0.637 0.413 0.544 -0.047 0.319 RESID 336 (E): -0.701 -0.172 -1.513 -0.246 0.668 -0.548 RESID 337 (S): -2.426 0.068 -0.467 -1.900 0.362 -0.417 RESID 338 (H): 4.224 -0.272 -1.458 -0.383 -1.642 -0.193 RESID 339 (S): -3.448 -0.162 -0.571 0.188 1.310 -0.348 RESID 340 (S): -0.531 0.239 -0.801 -0.587 0.518 0.164 RESID 341 (W): -0.669 -0.035 0.223 -0.919 -2.065 0.772 RESID 342 (Y): 2.694 0.200 -0.297 -1.730 2.954 -0.541 RESID 343 (A): -2.999 ----- ----- 1.554 -1.214 -0.519 RESID 344 (P): ----- -0.258 0.427 2.939 -1.060 ----- RESID 345 (E): -1.750 0.057 -0.364 -0.082 0.028 0.126 RESID 346 (A): 0.190 -0.079 -0.358 0.233 0.829 -0.703 RESID 347 (L): -1.735 -0.469 0.759 0.050 -0.111 -0.018 RESID 348 (Q): -0.552 -0.037 0.000 0.302 -0.017 -0.059 RESID 349 (K): -1.626 -0.124 -0.359 0.843 -0.112 -0.588 RESID 350 (W): -0.613 -0.131 1.179 0.761 -0.275 -0.123 RESID 351 (L): -0.307 0.918 -0.084 2.045 0.233 0.686 RESID 352 (Q): -3.419 0.023 0.313 0.296 -0.213 -0.163 RESID 353 (L): 2.132 -0.109 -0.572 0.595 0.959 0.105 RESID 354 (T): -3.710 ----- -0.457 -0.749 0.532 0.113 RESID 355 (H): -1.491 ----- ----- -0.939 3.081 -0.598 RESID 356 (E): ----- 0.079 -0.125 0.438 -0.480 ----- RESID 357 (V): 0.041 -0.333 -0.781 0.347 0.089 -0.134 RESID 358 (E): -1.490 -0.100 -0.546 0.345 0.218 -0.663 RESID 359 (V): -3.003 -0.352 -2.216 0.255 0.721 -0.103 RESID 360 (Q): -1.503 0.192 0.087 0.454 -0.015 -0.034 RESID 361 (Y): 1.611 -0.064 -0.601 -0.125 -0.077 0.004 RESID 362 (Y): -1.895 -0.035 0.414 1.242 0.213 -0.264 RESID 363 (N): -1.005 0.694 0.479 0.726 0.260 0.704 RESID 364 (I): 0.649 -0.035 0.758 0.766 0.536 0.322 RESID 365 (K): 1.362 0.050 0.645 -0.581 -0.638 -0.454 RESID 366 (K): -0.675 ----- ----- -0.177 -0.301 -0.157 RESID 367 (Q): ----- 0.051 0.092 0.405 0.723 ----- RESID 368 (N): -2.317 0.019 -0.378 0.129 0.545 -0.006 RESID 369 (A): 0.362 0.073 -0.187 -0.079 -0.097 -0.432 RESID 370 (E): -0.349 -0.039 -0.910 -0.011 -0.054 0.050 RESID 371 (K): -0.764 -0.031 -1.211 0.468 0.095 0.008 RESID 372 (Q): -2.516 -0.078 -0.417 -0.267 0.215 -0.565 RESID 373 (L): 0.222 0.074 -0.476 0.454 0.370 -0.167 RESID 374 (L): -1.462 0.068 0.321 -0.361 0.822 -0.168 RESID 375 (V): 3.812 -0.119 0.217 -0.221 0.780 -0.162 RESID 376 (A): 0.587 0.058 0.395 -0.835 -0.001 -0.377 RESID 377 (K): -0.446 0.064 -0.686 -0.581 0.620 -0.263 RESID 378 (E): 1.098 0.127 -0.529 -0.760 0.325 0.166 RESID 379 (G): 0.236 ----- -0.767 -0.285 ----- 0.113 RESID 380 (A): -1.117 0.093 -0.477 -0.776 0.192 -0.533 RESID 381 (E): 1.143 0.009 -0.721 -0.138 0.327 0.138 RESID 382 (K): 1.046 -0.160 -0.884 0.708 0.091 0.061 RESID 383 (I): 3.483 ----- -0.994 -0.161 0.061 -0.216 RESID 384 (K): 1.665 0.051 -0.434 -1.219 -0.054 -0.305 RESID 385 (K): 2.432 -0.153 1.372 0.850 -0.969 0.028 RESID 386 (K): -0.693 -0.095 -1.291 0.185 0.193 -0.355 DATA CS_STAT_INFO N RMS: 1.847 ppm Count: 73 Average Difference: 0.207 +/- 1.848 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 73 Average Difference: -0.003 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 74 Average Difference: 0.228 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 77 Average Difference: -0.032 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 76 Average Difference: -0.198 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 73 Average Difference: 0.094 +/- 0.370 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.541 0.090 RESID -3 (H): C 174.845 174.845 175.078 -0.233 RESID -3 (H): CA 56.103 56.103 56.060 0.043 RESID -3 (H): CB 29.948 29.948 29.808 0.140 RESID -2 (M): N 121.300 121.300 124.373 -3.073 RESID -2 (M): HA 4.386 4.386 4.570 -0.184 RESID -2 (M): C 175.874 175.874 176.596 -0.722 RESID -2 (M): CA 55.898 55.898 55.166 0.732 RESID -2 (M): CB 33.203 33.203 34.175 -0.972 RESID -2 (M): H 8.297 8.297 8.560 -0.263 RESID -1 (A): N 124.904 124.904 129.897 -4.993 RESID -1 (A): HA 4.285 4.285 4.356 -0.071 RESID -1 (A): C 177.793 177.793 176.266 1.527 RESID -1 (A): CA 53.001 53.001 52.665 0.336 RESID -1 (A): CB 19.357 19.357 17.237 2.120 RESID -1 (A): H 8.311 8.311 8.501 -0.190 RESID 313 (R): N 121.930 121.930 121.898 0.032 RESID 313 (R): HA 4.244 4.244 4.288 -0.044 RESID 313 (R): C 176.677 176.677 177.938 -1.261 RESID 313 (R): CA 57.250 57.250 58.279 -1.029 RESID 313 (R): CB 30.578 30.578 30.443 0.135 RESID 313 (R): H 8.234 8.234 8.237 -0.003 RESID 314 (Q): N 120.172 120.172 118.623 1.549 RESID 314 (Q): HA 4.149 4.149 4.137 0.012 RESID 314 (Q): C 176.188 176.188 178.288 -2.100 RESID 314 (Q): CA 57.285 57.285 58.512 -1.227 RESID 314 (Q): CB 29.197 29.197 27.885 1.312 RESID 314 (Q): H 8.194 8.194 8.182 0.012 RESID 315 (K): N 120.875 120.875 121.902 -1.027 RESID 315 (K): HA 4.176 4.176 3.961 0.215 RESID 315 (K): C 176.868 176.868 178.630 -1.762 RESID 315 (K): CA 57.175 57.175 59.990 -2.815 RESID 315 (K): CB 32.980 32.980 32.215 0.765 RESID 315 (K): H 8.041 8.041 8.289 -0.248 RESID 316 (Y): N 119.630 119.630 118.632 0.998 RESID 316 (Y): HA 4.488 4.488 4.150 0.338 RESID 316 (Y): C 176.607 176.607 178.129 -1.522 RESID 316 (Y): CA 58.849 58.849 61.282 -2.433 RESID 316 (Y): CB 38.701 38.701 37.961 0.740 RESID 316 (Y): H 8.051 8.051 7.672 0.379 RESID 317 (A): N 123.747 123.747 121.849 1.898 RESID 317 (A): HA 4.196 4.196 3.936 0.260 RESID 317 (A): C 179.032 179.032 179.248 -0.216 RESID 317 (A): CA 54.309 54.309 55.477 -1.169 RESID 317 (A): CB 18.668 18.668 18.083 0.585 RESID 317 (A): H 8.319 8.319 8.711 -0.392 RESID 318 (E): N 118.341 118.341 119.109 -0.768 RESID 318 (E): HA 3.965 3.965 3.906 0.059 RESID 318 (E): C 178.247 178.247 178.746 -0.499 RESID 318 (E): CA 59.706 59.706 59.524 0.182 RESID 318 (E): CB 29.592 29.592 29.690 -0.098 RESID 318 (E): H 8.581 8.581 8.350 0.231 RESID 319 (E): N 118.808 118.808 118.787 0.021 RESID 319 (E): HA 4.060 4.060 3.989 0.071 RESID 319 (E): C 178.875 178.875 179.416 -0.541 RESID 319 (E): CA 59.681 59.681 59.408 0.273 RESID 319 (E): CB 29.673 29.673 29.202 0.471 RESID 319 (E): H 8.301 8.301 8.368 -0.067 RESID 320 (E): N 119.996 119.996 119.696 0.300 RESID 320 (E): HA 4.040 4.040 4.116 -0.076 RESID 320 (E): C 178.509 178.509 179.140 -0.631 RESID 320 (E): CA 59.528 59.528 58.763 0.765 RESID 320 (E): CB 29.564 29.564 29.703 -0.139 RESID 320 (E): H 8.144 8.144 8.408 -0.264 RESID 321 (L): N 119.147 119.147 121.980 -2.833 RESID 321 (L): HA 4.115 4.115 3.913 0.202 RESID 321 (L): C 178.683 178.683 178.658 0.025 RESID 321 (L): CA 57.986 57.986 58.521 -0.535 RESID 321 (L): CB 41.942 41.942 41.709 0.233 RESID 321 (L): H 8.018 8.018 8.416 -0.398 RESID 322 (E): N 119.055 119.055 117.763 1.292 RESID 322 (E): HA 4.040 4.040 3.954 0.086 RESID 322 (E): C 179.032 179.032 179.106 -0.074 RESID 322 (E): CA 59.595 59.595 59.412 0.183 RESID 322 (E): CB 29.122 29.122 28.875 0.247 RESID 322 (E): H 8.082 8.082 8.126 -0.044 RESID 323 (Q): N 118.092 118.092 119.654 -1.562 RESID 323 (Q): HA 4.047 4.047 4.028 0.019 RESID 323 (Q): C 179.154 179.154 178.617 0.537 RESID 323 (Q): CA 59.318 59.318 59.144 0.174 RESID 323 (Q): CB 28.449 28.449 28.807 -0.358 RESID 323 (Q): H 7.841 7.841 8.021 -0.180 RESID 324 (V): N 121.608 121.608 117.210 4.398 RESID 324 (V): HA 3.625 3.625 3.614 0.011 RESID 324 (V): C 177.497 177.497 177.646 -0.149 RESID 324 (V): CA 66.727 66.727 66.144 0.582 RESID 324 (V): CB 31.670 31.670 31.142 0.528 RESID 324 (V): H 7.997 7.997 8.552 -0.555 RESID 325 (R): N 119.044 119.044 119.449 -0.405 RESID 325 (R): HA 3.904 3.904 3.988 -0.084 RESID 325 (R): C 178.317 178.317 178.477 -0.160 RESID 325 (R): CA 60.599 60.599 59.485 1.114 RESID 325 (R): CB 30.212 30.212 29.652 0.560 RESID 325 (R): H 8.372 8.372 7.795 0.577 RESID 326 (E): N 118.063 118.063 120.351 -2.288 RESID 326 (E): HA 4.094 4.094 4.031 0.063 RESID 326 (E): C 178.613 178.613 178.978 -0.365 RESID 326 (E): CA 59.313 59.313 59.159 0.154 RESID 326 (E): CB 29.274 29.274 29.145 0.129 RESID 326 (E): H 8.076 8.076 8.571 -0.495 RESID 327 (A): N 123.324 123.324 122.981 0.343 RESID 327 (A): HA 4.090 4.090 4.093 -0.003 RESID 327 (A): C 180.969 180.969 180.012 0.957 RESID 327 (A): CA 55.584 55.584 55.206 0.378 RESID 327 (A): CB 17.696 17.696 18.220 -0.523 RESID 327 (A): H 8.004 8.004 8.362 -0.358 RESID 328 (L): N 119.249 119.249 119.502 -0.253 RESID 328 (L): HA 4.135 4.135 4.076 0.059 RESID 328 (L): C 179.643 179.643 179.359 0.284 RESID 328 (L): CA 58.193 58.193 57.792 0.401 RESID 328 (L): CB 41.725 41.725 40.995 0.730 RESID 328 (L): H 8.553 8.553 8.100 0.453 RESID 329 (R): N 120.249 120.249 117.978 2.271 RESID 329 (R): HA 4.121 4.121 4.194 -0.073 RESID 329 (R): C 179.503 179.503 178.793 0.710 RESID 329 (R): CA 59.723 59.723 59.863 -0.140 RESID 329 (R): CB 30.282 30.282 29.904 0.378 RESID 329 (R): H 8.279 8.279 8.117 0.162 RESID 330 (K): N 119.850 119.850 120.913 -1.063 RESID 330 (K): HA 3.953 3.953 4.083 -0.130 RESID 330 (K): C 179.032 179.032 178.558 0.474 RESID 330 (K): CA 59.822 59.822 59.211 0.612 RESID 330 (K): CB 32.437 32.437 32.236 0.201 RESID 330 (K): H 8.084 8.084 8.381 -0.297 RESID 331 (A): N 122.296 122.296 121.330 0.966 RESID 331 (A): HA 4.072 4.072 4.164 -0.092 RESID 331 (A): C 179.276 179.276 180.078 -0.802 RESID 331 (A): CA 55.218 55.218 55.258 -0.040 RESID 331 (A): CB 17.969 17.969 18.435 -0.466 RESID 331 (A): H 8.156 8.156 8.116 0.040 RESID 332 (E): N 118.063 118.063 119.149 -1.086 RESID 332 (E): HA 3.527 3.527 4.157 -0.630 RESID 332 (E): C 178.142 178.142 179.344 -1.202 RESID 332 (E): CA 59.750 59.750 59.656 0.095 RESID 332 (E): CB 29.014 29.014 29.484 -0.470 RESID 332 (E): H 8.311 8.311 8.159 0.152 RESID 333 (K): N 117.403 117.403 118.605 -1.202 RESID 333 (K): HA 4.006 4.006 4.059 -0.053 RESID 333 (K): C 179.660 179.660 179.179 0.481 RESID 333 (K): CA 58.480 58.480 58.949 -0.469 RESID 333 (K): CB 31.946 31.946 31.892 0.054 RESID 333 (K): H 7.694 7.694 8.430 -0.736 RESID 334 (E): N 120.483 120.483 120.720 -0.237 RESID 334 (E): HA 4.050 4.050 4.084 -0.034 RESID 334 (E): C 179.102 179.102 178.746 0.356 RESID 334 (E): CA 59.175 59.175 59.209 -0.034 RESID 334 (E): CB 29.152 29.152 29.098 0.054 RESID 334 (E): H 7.911 7.911 8.058 -0.147 RESID 335 (L): N 120.905 120.905 120.803 0.102 RESID 335 (L): HA 3.902 3.902 4.177 -0.275 RESID 335 (L): C 179.311 179.311 178.905 0.406 RESID 335 (L): CA 58.231 58.231 58.555 -0.324 RESID 335 (L): CB 41.680 41.680 41.917 -0.237 RESID 335 (L): H 8.179 8.179 8.197 -0.018 RESID 336 (E): N 117.321 117.321 118.505 -1.184 RESID 336 (E): HA 3.909 3.909 4.210 -0.301 RESID 336 (E): C 178.369 178.369 179.844 -1.475 RESID 336 (E): CA 58.703 58.703 58.961 -0.258 RESID 336 (E): CB 29.667 29.667 29.133 0.534 RESID 336 (E): H 8.133 8.133 8.605 -0.472 RESID 337 (S): N 112.613 112.613 116.686 -4.073 RESID 337 (S): HA 4.247 4.247 4.247 0.000 RESID 337 (S): C 174.792 174.792 175.541 -0.749 RESID 337 (S): CA 59.939 59.939 61.738 -1.799 RESID 337 (S): CB 63.686 63.686 63.329 0.357 RESID 337 (S): H 7.784 7.784 8.415 -0.631 RESID 338 (H): N 118.649 118.649 118.824 -0.175 RESID 338 (H): HA 4.672 4.672 4.696 -0.024 RESID 338 (H): C 174.827 174.827 176.953 -2.126 RESID 338 (H): CA 55.514 55.514 57.821 -2.307 RESID 338 (H): CB 28.796 28.796 30.652 -1.856 RESID 338 (H): H 7.827 7.827 8.416 -0.589 RESID 339 (S): N 115.440 115.440 116.293 -0.853 RESID 339 (S): HA 4.269 4.269 4.275 -0.006 RESID 339 (S): C 175.159 175.159 175.652 -0.493 RESID 339 (S): CA 60.454 60.454 60.639 -0.185 RESID 339 (S): CB 63.508 63.508 61.954 1.554 RESID 339 (S): H 7.950 7.950 8.118 -0.168 RESID 340 (S): N 115.411 115.411 116.526 -1.115 RESID 340 (S): HA 4.334 4.334 4.002 0.332 RESID 340 (S): C 174.531 174.531 174.745 -0.214 RESID 340 (S): CA 59.460 59.460 60.520 -1.060 RESID 340 (S): CB 63.644 63.644 63.332 0.312 RESID 340 (S): H 8.110 8.110 7.776 0.334 RESID 341 (W): N 121.124 121.124 121.398 -0.274 RESID 341 (W): HA 4.520 4.520 4.483 0.037 RESID 341 (W): C 175.473 175.473 175.223 0.250 RESID 341 (W): CA 57.359 57.359 58.018 -0.659 RESID 341 (W): CB 29.552 29.552 31.682 -2.130 RESID 341 (W): H 7.937 7.937 7.357 0.580 RESID 342 (Y): N 118.854 118.854 116.364 2.490 RESID 342 (Y): HA 4.485 4.485 4.127 0.358 RESID 342 (Y): C 174.565 174.565 174.639 -0.074 RESID 342 (Y): CA 57.243 57.243 58.655 -1.412 RESID 342 (Y): CB 39.528 39.528 36.706 2.822 RESID 342 (Y): H 7.490 7.490 7.843 -0.353 RESID 343 (A): N 125.050 125.050 128.342 -3.292 RESID 343 (A): CA 51.389 51.389 49.914 1.475 RESID 343 (A): CB 18.275 18.275 19.538 -1.263 RESID 343 (A): H 7.910 7.910 8.406 -0.496 RESID 344 (P): HA 4.225 4.225 4.532 -0.307 RESID 344 (P): C 178.317 178.317 178.023 0.294 RESID 344 (P): CA 65.458 65.458 62.661 2.797 RESID 344 (P): CB 31.514 31.514 32.535 -1.021 RESID 345 (E): N 117.213 117.213 118.809 -1.596 RESID 345 (E): HA 4.029 4.029 3.979 0.050 RESID 345 (E): C 178.177 178.177 178.615 -0.438 RESID 345 (E): CA 59.744 59.744 59.838 -0.094 RESID 345 (E): CB 29.133 29.133 29.119 0.014 RESID 345 (E): H 8.846 8.846 8.734 0.112 RESID 346 (A): N 121.754 121.754 121.568 0.186 RESID 346 (A): HA 4.094 4.094 4.194 -0.100 RESID 346 (A): C 179.398 179.398 179.724 -0.326 RESID 346 (A): CA 55.146 55.146 54.973 0.173 RESID 346 (A): CB 18.576 18.576 17.813 0.763 RESID 346 (A): H 7.827 7.827 8.568 -0.741 RESID 347 (L): N 118.180 118.180 119.441 -1.261 RESID 347 (L): HA 3.782 3.782 4.261 -0.479 RESID 347 (L): C 179.468 179.468 178.801 0.667 RESID 347 (L): CA 58.163 58.163 58.075 0.088 RESID 347 (L): CB 41.915 41.915 42.026 -0.111 RESID 347 (L): H 7.712 7.712 7.852 -0.140 RESID 348 (Q): N 118.557 118.557 119.126 -0.569 RESID 348 (Q): HA 3.933 3.933 3.965 -0.032 RESID 348 (Q): C 178.596 178.596 178.658 -0.062 RESID 348 (Q): CA 59.698 59.698 59.365 0.333 RESID 348 (Q): CB 28.615 28.615 28.610 0.005 RESID 348 (Q): H 8.080 8.080 8.153 -0.073 RESID 349 (K): N 118.707 118.707 120.622 -1.915 RESID 349 (K): HA 4.062 4.062 4.142 -0.080 RESID 349 (K): C 178.299 178.299 178.260 0.039 RESID 349 (K): CA 59.581 59.581 58.902 0.679 RESID 349 (K): CB 32.100 32.100 32.222 -0.122 RESID 349 (K): H 7.893 7.893 8.495 -0.602 RESID 350 (W): N 120.963 120.963 121.453 -0.490 RESID 350 (W): HA 4.210 4.210 4.305 -0.095 RESID 350 (W): C 179.084 179.084 178.017 1.067 RESID 350 (W): CA 61.477 61.477 60.695 0.782 RESID 350 (W): CB 29.157 29.157 29.370 -0.214 RESID 350 (W): H 8.231 8.231 8.464 -0.233 RESID 351 (L): N 120.875 120.875 120.851 0.024 RESID 351 (L): HA 4.144 4.144 3.271 0.873 RESID 351 (L): C 178.509 178.509 178.656 -0.147 RESID 351 (L): CA 58.257 58.257 56.375 1.882 RESID 351 (L): CB 41.861 41.861 41.315 0.546 RESID 351 (L): H 8.788 8.788 8.117 0.671 RESID 352 (Q): N 116.803 116.803 119.884 -3.081 RESID 352 (Q): HA 3.964 3.964 4.043 -0.079 RESID 352 (Q): C 178.561 178.561 178.286 0.275 RESID 352 (Q): CA 59.567 59.567 58.525 1.042 RESID 352 (Q): CB 28.446 28.446 28.126 0.320 RESID 352 (Q): H 8.041 8.041 8.043 -0.002 RESID 353 (L): N 121.080 121.080 119.884 1.196 RESID 353 (L): HA 4.051 4.051 4.021 0.030 RESID 353 (L): C 178.666 178.666 179.058 -0.392 RESID 353 (L): CA 58.389 58.389 58.467 -0.078 RESID 353 (L): CB 42.170 42.170 41.502 0.667 RESID 353 (L): H 8.344 8.344 8.669 -0.325 RESID 354 (T): N 111.749 111.749 115.074 -3.325 RESID 354 (T): C 175.857 175.857 176.377 -0.520 RESID 354 (T): CA 66.706 66.706 67.338 -0.632 RESID 354 (T): CB 68.681 68.681 68.029 0.652 RESID 354 (T): H 8.188 8.188 8.102 0.086 RESID 355 (H): N 119.352 119.352 121.018 -1.666 RESID 355 (H): CA 59.217 59.217 60.195 -0.978 RESID 355 (H): CB 33.204 33.204 30.055 3.148 RESID 355 (H): H 7.928 7.928 8.509 -0.581 RESID 356 (E): HA 3.924 3.924 3.781 0.143 RESID 356 (E): C 179.154 179.154 179.151 0.003 RESID 356 (E): CA 59.734 59.734 59.318 0.416 RESID 356 (E): CB 29.227 29.227 29.565 -0.338 RESID 357 (V): N 119.311 119.311 119.868 -0.557 RESID 357 (V): HA 3.516 3.516 3.775 -0.259 RESID 357 (V): C 177.479 177.479 178.216 -0.737 RESID 357 (V): CA 66.803 66.803 66.482 0.321 RESID 357 (V): CB 31.536 31.536 31.443 0.093 RESID 357 (V): H 8.201 8.201 8.229 -0.028 RESID 358 (E): N 119.674 119.674 120.493 -0.819 RESID 358 (E): HA 4.040 4.040 4.152 -0.112 RESID 358 (E): C 178.892 178.892 179.650 -0.758 RESID 358 (E): CA 60.171 60.171 59.850 0.321 RESID 358 (E): CB 29.422 29.422 29.231 0.191 RESID 358 (E): H 7.975 7.975 8.661 -0.686 RESID 359 (V): N 118.356 118.356 121.052 -2.696 RESID 359 (V): HA 3.631 3.631 3.915 -0.284 RESID 359 (V): C 176.031 176.031 178.188 -2.157 RESID 359 (V): CA 66.749 66.749 66.171 0.578 RESID 359 (V): CB 32.069 32.069 31.580 0.489 RESID 359 (V): H 8.071 8.071 8.194 -0.123 RESID 360 (Q): N 119.015 119.015 120.621 -1.606 RESID 360 (Q): HA 4.127 4.127 3.917 0.210 RESID 360 (Q): C 178.369 178.369 178.146 0.223 RESID 360 (Q): CA 59.037 59.037 58.486 0.551 RESID 360 (Q): CB 28.209 28.209 28.050 0.159 RESID 360 (Q): H 8.073 8.073 8.193 -0.120 RESID 361 (Y): N 120.172 120.172 119.165 1.007 RESID 361 (Y): HA 4.083 4.083 4.129 -0.046 RESID 361 (Y): C 177.200 177.200 177.968 -0.768 RESID 361 (Y): CA 61.748 61.748 62.121 -0.373 RESID 361 (Y): CB 38.352 38.352 38.258 0.095 RESID 361 (Y): H 8.723 8.723 8.659 0.064 RESID 362 (Y): N 118.707 118.707 120.229 -1.522 RESID 362 (Y): HA 3.973 3.973 4.026 -0.053 RESID 362 (Y): C 177.723 177.723 177.295 0.428 RESID 362 (Y): CA 62.004 62.004 60.764 1.240 RESID 362 (Y): CB 37.937 37.937 37.610 0.327 RESID 362 (Y): H 8.421 8.421 8.613 -0.192 RESID 363 (N): N 117.671 117.671 117.834 -0.163 RESID 363 (N): HA 4.353 4.353 3.713 0.640 RESID 363 (N): C 177.880 177.880 177.020 0.860 RESID 363 (N): CA 56.777 56.777 55.944 0.833 RESID 363 (N): CB 38.580 38.580 38.560 0.020 RESID 363 (N): H 8.305 8.305 7.614 0.691 RESID 364 (I): N 121.461 121.461 120.936 0.525 RESID 364 (I): HA 3.699 3.699 3.756 -0.058 RESID 364 (I): C 178.194 178.194 177.439 0.755 RESID 364 (I): CA 65.098 65.098 64.254 0.843 RESID 364 (I): CB 38.100 38.100 37.666 0.434 RESID 364 (I): H 8.201 8.201 8.024 0.177 RESID 365 (K): N 120.861 120.861 119.043 1.818 RESID 365 (K): HA 4.076 4.076 4.072 0.004 RESID 365 (K): C 179.433 179.433 178.765 0.668 RESID 365 (K): CA 59.315 59.315 59.673 -0.358 RESID 365 (K): CB 31.752 31.752 32.424 -0.672 RESID 365 (K): H 8.103 8.103 8.671 -0.568 RESID 366 (K): N 120.289 120.289 121.143 -0.854 RESID 366 (K): CA 59.630 59.630 59.880 -0.250 RESID 366 (K): CB 32.281 32.281 32.565 -0.284 RESID 366 (K): H 8.297 8.297 8.422 -0.125 RESID 367 (Q): HA 4.083 4.083 4.001 0.082 RESID 367 (Q): C 178.509 178.509 178.458 0.051 RESID 367 (Q): CA 59.022 59.022 58.557 0.465 RESID 367 (Q): CB 28.992 28.992 28.188 0.805 RESID 368 (N): N 117.931 117.931 119.858 -1.927 RESID 368 (N): HA 4.454 4.454 4.425 0.029 RESID 368 (N): C 177.078 177.078 177.286 -0.208 RESID 368 (N): CA 56.001 56.001 55.917 0.084 RESID 368 (N): CB 38.648 38.648 38.219 0.429 RESID 368 (N): H 8.289 8.289 8.177 0.112 RESID 369 (A): N 123.439 123.439 122.528 0.911 RESID 369 (A): HA 4.105 4.105 4.094 0.011 RESID 369 (A): C 179.800 179.800 179.913 -0.113 RESID 369 (A): CA 55.326 55.326 55.348 -0.022 RESID 369 (A): CB 18.150 18.150 18.354 -0.204 RESID 369 (A): H 8.132 8.132 8.572 -0.440 RESID 370 (E): N 117.931 117.931 118.536 -0.605 RESID 370 (E): HA 3.942 3.942 3.949 -0.007 RESID 370 (E): C 178.561 178.561 179.194 -0.633 RESID 370 (E): CA 59.533 59.533 59.416 0.117 RESID 370 (E): CB 29.500 29.500 29.606 -0.106 RESID 370 (E): H 8.262 8.262 8.391 -0.129 RESID 371 (K): N 118.722 118.722 119.843 -1.121 RESID 371 (K): HA 4.013 4.013 4.060 -0.047 RESID 371 (K): C 178.215 178.215 178.962 -0.747 RESID 371 (K): CA 59.569 59.569 58.646 0.923 RESID 371 (K): CB 32.353 32.353 32.232 0.121 RESID 371 (K): H 7.974 7.974 7.928 0.046 RESID 372 (Q): N 117.052 117.052 119.746 -2.694 RESID 372 (Q): HA 4.007 4.007 4.074 -0.067 RESID 372 (Q): C 178.317 178.317 178.479 -0.162 RESID 372 (Q): CA 58.653 58.653 58.976 -0.323 RESID 372 (Q): CB 28.578 28.578 28.423 0.155 RESID 372 (Q): H 7.924 7.924 8.353 -0.429 RESID 373 (L): N 120.216 120.216 120.261 -0.045 RESID 373 (L): HA 4.124 4.124 4.020 0.104 RESID 373 (L): C 178.578 178.578 179.034 -0.456 RESID 373 (L): CA 57.866 57.866 57.660 0.206 RESID 373 (L): CB 41.984 41.984 41.648 0.336 RESID 373 (L): H 7.897 7.897 8.282 -0.385 RESID 374 (L): N 119.894 119.894 121.227 -1.333 RESID 374 (L): HA 4.098 4.098 4.038 0.060 RESID 374 (L): C 179.137 179.137 179.010 0.127 RESID 374 (L): CA 57.895 57.895 58.300 -0.405 RESID 374 (L): CB 41.937 41.937 40.891 1.046 RESID 374 (L): H 7.900 7.900 8.068 -0.168 RESID 375 (V): N 118.561 118.561 116.256 2.305 RESID 375 (V): HA 3.770 3.770 3.796 -0.026 RESID 375 (V): C 178.282 178.282 178.053 0.229 RESID 375 (V): CA 65.307 65.307 66.112 -0.805 RESID 375 (V): CB 32.139 32.139 30.476 1.663 RESID 375 (V): H 7.959 7.959 8.108 -0.149 RESID 376 (A): N 123.776 123.776 123.667 0.109 RESID 376 (A): HA 4.166 4.166 4.095 0.071 RESID 376 (A): C 179.625 179.625 179.432 0.193 RESID 376 (A): CA 54.406 54.406 55.252 -0.846 RESID 376 (A): CB 18.263 18.263 18.401 -0.137 RESID 376 (A): H 7.973 7.973 8.237 -0.264 RESID 377 (K): N 119.235 119.235 119.697 -0.462 RESID 377 (K): HA 4.083 4.083 3.994 0.089 RESID 377 (K): C 178.212 178.212 178.769 -0.557 RESID 377 (K): CA 58.831 58.831 59.341 -0.510 RESID 377 (K): CB 32.840 32.840 32.132 0.709 RESID 377 (K): H 8.234 8.234 8.560 -0.326 RESID 378 (E): N 119.513 119.513 117.960 1.553 RESID 378 (E): HA 4.127 4.127 4.099 0.028 RESID 378 (E): C 178.578 178.578 179.119 -0.541 RESID 378 (E): CA 58.543 58.543 59.381 -0.838 RESID 378 (E): CB 29.736 29.736 29.422 0.314 RESID 378 (E): H 8.307 8.307 8.107 0.200 RESID 379 (G): N 107.427 107.427 107.456 -0.029 RESID 379 (G): C 175.176 175.176 175.942 -0.766 RESID 379 (G): CA 46.613 46.613 46.831 -0.218 RESID 379 (G): H 8.275 8.275 8.171 0.104 RESID 380 (A): N 123.205 123.205 124.299 -1.094 RESID 380 (A): HA 4.162 4.162 4.086 0.076 RESID 380 (A): C 179.154 179.154 179.816 -0.662 RESID 380 (A): CA 54.232 54.232 54.997 -0.765 RESID 380 (A): CB 18.668 18.668 18.373 0.295 RESID 380 (A): H 8.007 8.007 8.489 -0.482 RESID 381 (E): N 117.360 117.360 118.013 -0.653 RESID 381 (E): HA 4.099 4.099 4.129 -0.030 RESID 381 (E): C 177.811 177.811 179.291 -1.480 RESID 381 (E): CA 58.259 58.259 58.443 -0.184 RESID 381 (E): CB 29.785 29.785 29.294 0.491 RESID 381 (E): H 8.169 8.169 8.197 -0.028 RESID 382 (K): N 118.942 118.942 118.213 0.729 RESID 382 (K): HA 4.075 4.075 4.144 -0.069 RESID 382 (K): C 177.619 177.619 178.656 -1.037 RESID 382 (K): CA 58.343 58.343 58.408 -0.065 RESID 382 (K): CB 32.809 32.809 32.578 0.231 RESID 382 (K): H 7.924 7.924 7.999 -0.075 RESID 383 (I): N 117.682 117.682 113.713 3.969 RESID 383 (I): C 176.554 176.554 176.876 -0.322 RESID 383 (I): CA 62.277 62.277 62.014 0.263 RESID 383 (I): CB 38.519 38.519 38.428 0.091 RESID 383 (I): H 7.614 7.614 7.659 -0.045 RESID 384 (K): N 122.252 122.252 120.591 1.661 RESID 384 (K): HA 4.197 4.197 4.311 -0.114 RESID 384 (K): C 176.520 176.520 176.841 -0.321 RESID 384 (K): CA 57.090 57.090 57.457 -0.367 RESID 384 (K): CB 33.078 33.078 33.428 -0.350 RESID 384 (K): H 7.878 7.878 8.315 -0.437 RESID 385 (K): N 120.582 120.582 118.877 1.705 RESID 385 (K): HA 4.256 4.256 4.526 -0.270 RESID 385 (K): C 176.066 176.066 175.717 0.349 RESID 385 (K): CA 56.639 56.639 55.791 0.848 RESID 385 (K): CB 33.319 33.319 33.869 -0.550 RESID 385 (K): H 7.928 7.928 8.346 -0.418 RESID 386 (K): N 122.326 122.326 123.983 -1.657 RESID 386 (K): HA 4.248 4.248 4.179 0.069 RESID 386 (K): C 175.298 175.298 176.992 -1.694 RESID 386 (K): CA 56.839 56.839 58.315 -1.476 RESID 386 (K): CB 33.303 33.303 33.331 -0.028 RESID 386 (K): H 8.082 8.082 8.733 -0.651 N HA C CA CB H RESID -2 (M): -3.073 -0.184 -0.722 0.732 -0.972 -0.263 RESID -1 (A): -4.993 -0.071 1.527 0.336 2.120 -0.190 RESID 313 (R): 0.032 -0.044 -1.261 -1.029 0.135 -0.003 RESID 314 (Q): 1.549 0.012 -2.100 -1.227 1.312 0.012 RESID 315 (K): -1.027 0.215 -1.762 -2.815 0.765 -0.248 RESID 316 (Y): 0.998 0.338 -1.522 -2.433 0.740 0.379 RESID 317 (A): 1.898 0.260 -0.216 -1.169 0.585 -0.392 RESID 318 (E): -0.768 0.059 -0.499 0.182 -0.098 0.231 RESID 319 (E): 0.021 0.071 -0.541 0.273 0.471 -0.067 RESID 320 (E): 0.300 -0.076 -0.631 0.765 -0.139 -0.264 RESID 321 (L): -2.833 0.202 0.025 -0.535 0.233 -0.398 RESID 322 (E): 1.292 0.086 -0.074 0.183 0.247 -0.044 RESID 323 (Q): -1.562 0.019 0.537 0.174 -0.358 -0.180 RESID 324 (V): 4.398 0.011 -0.149 0.582 0.528 -0.555 RESID 325 (R): -0.405 -0.084 -0.160 1.114 0.560 0.577 RESID 326 (E): -2.288 0.063 -0.365 0.154 0.129 -0.495 RESID 327 (A): 0.343 -0.003 0.957 0.378 -0.523 -0.358 RESID 328 (L): -0.253 0.059 0.284 0.401 0.730 0.453 RESID 329 (R): 2.271 -0.073 0.710 -0.140 0.378 0.162 RESID 330 (K): -1.063 -0.130 0.474 0.612 0.201 -0.297 RESID 331 (A): 0.966 -0.092 -0.802 -0.040 -0.466 0.040 RESID 332 (E): -1.086 -0.630 -1.202 0.095 -0.470 0.152 RESID 333 (K): -1.202 -0.053 0.481 -0.469 0.054 -0.736 RESID 334 (E): -0.237 -0.034 0.356 -0.034 0.054 -0.147 RESID 335 (L): 0.102 -0.275 0.406 -0.324 -0.237 -0.018 RESID 336 (E): -1.184 -0.301 -1.475 -0.258 0.534 -0.472 RESID 337 (S): -4.073 0.000 -0.749 -1.799 0.357 -0.631 RESID 338 (H): -0.175 -0.024 -2.126 -2.307 -1.856 -0.589 RESID 339 (S): -0.853 -0.006 -0.493 -0.185 1.554 -0.168 RESID 340 (S): -1.115 0.332 -0.214 -1.060 0.312 0.334 RESID 341 (W): -0.274 0.037 0.250 -0.659 -2.130 0.580 RESID 342 (Y): 2.490 0.358 -0.074 -1.412 2.822 -0.353 RESID 343 (A): -3.292 ----- ----- 1.475 -1.263 -0.496 RESID 344 (P): ----- -0.307 0.294 2.797 -1.021 ----- RESID 345 (E): -1.596 0.050 -0.438 -0.094 0.014 0.112 RESID 346 (A): 0.186 -0.100 -0.326 0.173 0.763 -0.741 RESID 347 (L): -1.261 -0.479 0.667 0.088 -0.111 -0.140 RESID 348 (Q): -0.569 -0.032 -0.062 0.333 0.005 -0.073 RESID 349 (K): -1.915 -0.080 0.039 0.679 -0.122 -0.602 RESID 350 (W): -0.490 -0.095 1.067 0.782 -0.214 -0.233 RESID 351 (L): 0.024 0.873 -0.147 1.882 0.546 0.671 RESID 352 (Q): -3.081 -0.079 0.275 1.042 0.320 -0.002 RESID 353 (L): 1.196 0.030 -0.392 -0.078 0.667 -0.325 RESID 354 (T): -3.325 ----- -0.520 -0.632 0.652 0.086 RESID 355 (H): -1.666 ----- ----- -0.978 3.148 -0.581 RESID 356 (E): ----- 0.143 0.003 0.416 -0.338 ----- RESID 357 (V): -0.557 -0.259 -0.737 0.321 0.093 -0.028 RESID 358 (E): -0.819 -0.112 -0.758 0.321 0.191 -0.686 RESID 359 (V): -2.696 -0.284 -2.157 0.578 0.489 -0.123 RESID 360 (Q): -1.606 0.210 0.223 0.551 0.159 -0.120 RESID 361 (Y): 1.007 -0.046 -0.768 -0.373 0.095 0.064 RESID 362 (Y): -1.522 -0.053 0.428 1.240 0.327 -0.192 RESID 363 (N): -0.163 0.640 0.860 0.833 0.020 0.691 RESID 364 (I): 0.525 -0.058 0.755 0.843 0.434 0.177 RESID 365 (K): 1.818 0.004 0.668 -0.358 -0.672 -0.568 RESID 366 (K): -0.854 ----- ----- -0.250 -0.284 -0.125 RESID 367 (Q): ----- 0.082 0.051 0.465 0.805 ----- RESID 368 (N): -1.927 0.029 -0.208 0.084 0.429 0.112 RESID 369 (A): 0.911 0.011 -0.113 -0.022 -0.204 -0.440 RESID 370 (E): -0.605 -0.007 -0.633 0.117 -0.106 -0.129 RESID 371 (K): -1.121 -0.047 -0.747 0.923 0.121 0.046 RESID 372 (Q): -2.694 -0.067 -0.162 -0.323 0.155 -0.429 RESID 373 (L): -0.045 0.104 -0.456 0.206 0.336 -0.385 RESID 374 (L): -1.333 0.060 0.127 -0.405 1.046 -0.168 RESID 375 (V): 2.305 -0.026 0.229 -0.805 1.663 -0.149 RESID 376 (A): 0.109 0.071 0.193 -0.846 -0.137 -0.264 RESID 377 (K): -0.462 0.089 -0.557 -0.510 0.709 -0.326 RESID 378 (E): 1.553 0.028 -0.541 -0.838 0.314 0.200 RESID 379 (G): -0.029 ----- -0.766 -0.218 ----- 0.104 RESID 380 (A): -1.094 0.076 -0.662 -0.765 0.295 -0.482 RESID 381 (E): -0.653 -0.030 -1.480 -0.184 0.491 -0.028 RESID 382 (K): 0.729 -0.069 -1.037 -0.065 0.231 -0.075 RESID 383 (I): 3.969 ----- -0.322 0.263 0.091 -0.045 RESID 384 (K): 1.661 -0.114 -0.321 -0.367 -0.350 -0.437 RESID 385 (K): 1.705 -0.270 0.349 0.848 -0.550 -0.418 RESID 386 (K): -1.657 0.069 -1.694 -1.476 -0.028 -0.651 DATA CS_STAT_INFO N RMS: 1.768 ppm Count: 73 Average Difference: 0.427 +/- 1.728 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 73 Average Difference: -0.005 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 74 Average Difference: 0.286 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 77 Average Difference: 0.054 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 76 Average Difference: -0.223 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 73 Average Difference: 0.153 +/- 0.333 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.766 -0.135 RESID -3 (H): C 174.845 174.845 174.528 0.317 RESID -3 (H): CA 56.103 56.103 55.668 0.435 RESID -3 (H): CB 29.948 29.948 29.051 0.897 RESID -2 (M): N 121.300 121.300 124.396 -3.096 RESID -2 (M): HA 4.386 4.386 4.606 -0.220 RESID -2 (M): C 175.874 175.874 174.980 0.894 RESID -2 (M): CA 55.898 55.898 53.991 1.907 RESID -2 (M): CB 33.203 33.203 34.818 -1.615 RESID -2 (M): H 8.297 8.297 7.856 0.441 RESID -1 (A): N 124.904 124.904 125.045 -0.141 RESID -1 (A): HA 4.285 4.285 4.233 0.052 RESID -1 (A): C 177.793 177.793 177.790 0.003 RESID -1 (A): CA 53.001 53.001 53.384 -0.383 RESID -1 (A): CB 19.357 19.357 19.049 0.308 RESID -1 (A): H 8.311 8.311 8.772 -0.461 RESID 313 (R): N 121.930 121.930 122.443 -0.513 RESID 313 (R): HA 4.244 4.244 4.166 0.078 RESID 313 (R): C 176.677 176.677 177.898 -1.221 RESID 313 (R): CA 57.250 57.250 58.139 -0.888 RESID 313 (R): CB 30.578 30.578 30.180 0.398 RESID 313 (R): H 8.234 8.234 8.555 -0.321 RESID 314 (Q): N 120.172 120.172 118.385 1.787 RESID 314 (Q): HA 4.149 4.149 4.274 -0.125 RESID 314 (Q): C 176.188 176.188 177.930 -1.742 RESID 314 (Q): CA 57.285 57.285 58.599 -1.314 RESID 314 (Q): CB 29.197 29.197 27.998 1.199 RESID 314 (Q): H 8.194 8.194 8.410 -0.216 RESID 315 (K): N 120.875 120.875 122.940 -2.065 RESID 315 (K): HA 4.176 4.176 4.100 0.076 RESID 315 (K): C 176.868 176.868 178.878 -2.010 RESID 315 (K): CA 57.175 57.175 58.784 -1.609 RESID 315 (K): CB 32.980 32.980 31.979 1.001 RESID 315 (K): H 8.041 8.041 7.954 0.087 RESID 316 (Y): N 119.630 119.630 118.876 0.754 RESID 316 (Y): HA 4.488 4.488 4.107 0.381 RESID 316 (Y): C 176.607 176.607 177.922 -1.315 RESID 316 (Y): CA 58.849 58.849 61.899 -3.050 RESID 316 (Y): CB 38.701 38.701 37.877 0.824 RESID 316 (Y): H 8.051 8.051 8.351 -0.300 RESID 317 (A): N 123.747 123.747 121.602 2.145 RESID 317 (A): HA 4.196 4.196 3.918 0.278 RESID 317 (A): C 179.032 179.032 179.694 -0.662 RESID 317 (A): CA 54.309 54.309 55.497 -1.188 RESID 317 (A): CB 18.668 18.668 18.007 0.661 RESID 317 (A): H 8.319 8.319 8.504 -0.185 RESID 318 (E): N 118.341 118.341 118.666 -0.325 RESID 318 (E): HA 3.965 3.965 3.922 0.043 RESID 318 (E): C 178.247 178.247 179.265 -1.018 RESID 318 (E): CA 59.706 59.706 59.803 -0.097 RESID 318 (E): CB 29.592 29.592 29.576 0.015 RESID 318 (E): H 8.581 8.581 8.163 0.418 RESID 319 (E): N 118.808 118.808 119.232 -0.424 RESID 319 (E): HA 4.060 4.060 3.894 0.166 RESID 319 (E): C 178.875 178.875 179.216 -0.341 RESID 319 (E): CA 59.681 59.681 59.723 -0.042 RESID 319 (E): CB 29.673 29.673 29.539 0.134 RESID 319 (E): H 8.301 8.301 8.390 -0.089 RESID 320 (E): N 119.996 119.996 119.932 0.064 RESID 320 (E): HA 4.040 4.040 4.098 -0.058 RESID 320 (E): C 178.509 178.509 179.024 -0.515 RESID 320 (E): CA 59.528 59.528 59.060 0.468 RESID 320 (E): CB 29.564 29.564 29.743 -0.179 RESID 320 (E): H 8.144 8.144 8.710 -0.566 RESID 321 (L): N 119.147 119.147 121.998 -2.851 RESID 321 (L): HA 4.115 4.115 3.935 0.180 RESID 321 (L): C 178.683 178.683 178.583 0.100 RESID 321 (L): CA 57.986 57.986 58.480 -0.494 RESID 321 (L): CB 41.942 41.942 41.640 0.302 RESID 321 (L): H 8.018 8.018 8.402 -0.384 RESID 322 (E): N 119.055 119.055 117.575 1.480 RESID 322 (E): HA 4.040 4.040 3.913 0.127 RESID 322 (E): C 179.032 179.032 178.979 0.053 RESID 322 (E): CA 59.595 59.595 59.685 -0.090 RESID 322 (E): CB 29.122 29.122 28.969 0.153 RESID 322 (E): H 8.082 8.082 8.175 -0.093 RESID 323 (Q): N 118.092 118.092 119.719 -1.627 RESID 323 (Q): HA 4.047 4.047 4.106 -0.059 RESID 323 (Q): C 179.154 179.154 178.670 0.484 RESID 323 (Q): CA 59.318 59.318 58.572 0.746 RESID 323 (Q): CB 28.449 28.449 28.319 0.130 RESID 323 (Q): H 7.841 7.841 7.977 -0.136 RESID 324 (V): N 121.608 121.608 116.984 4.624 RESID 324 (V): HA 3.625 3.625 3.614 0.011 RESID 324 (V): C 177.497 177.497 177.818 -0.321 RESID 324 (V): CA 66.727 66.727 66.077 0.650 RESID 324 (V): CB 31.670 31.670 31.366 0.304 RESID 324 (V): H 7.997 7.997 8.632 -0.635 RESID 325 (R): N 119.044 119.044 119.249 -0.205 RESID 325 (R): HA 3.904 3.904 4.025 -0.121 RESID 325 (R): C 178.317 178.317 178.551 -0.234 RESID 325 (R): CA 60.599 60.599 59.507 1.092 RESID 325 (R): CB 30.212 30.212 29.886 0.326 RESID 325 (R): H 8.372 8.372 7.989 0.383 RESID 326 (E): N 118.063 118.063 120.399 -2.336 RESID 326 (E): HA 4.094 4.094 4.145 -0.051 RESID 326 (E): C 178.613 178.613 179.013 -0.400 RESID 326 (E): CA 59.313 59.313 58.837 0.476 RESID 326 (E): CB 29.274 29.274 29.331 -0.057 RESID 326 (E): H 8.076 8.076 8.458 -0.382 RESID 327 (A): N 123.324 123.324 124.058 -0.734 RESID 327 (A): HA 4.090 4.090 4.148 -0.058 RESID 327 (A): C 180.969 180.969 179.643 1.326 RESID 327 (A): CA 55.584 55.584 55.299 0.285 RESID 327 (A): CB 17.696 17.696 18.284 -0.588 RESID 327 (A): H 8.004 8.004 8.400 -0.396 RESID 328 (L): N 119.249 119.249 119.698 -0.449 RESID 328 (L): HA 4.135 4.135 4.103 0.032 RESID 328 (L): C 179.643 179.643 179.314 0.329 RESID 328 (L): CA 58.193 58.193 57.810 0.383 RESID 328 (L): CB 41.725 41.725 40.995 0.730 RESID 328 (L): H 8.553 8.553 8.116 0.437 RESID 329 (R): N 120.249 120.249 118.016 2.233 RESID 329 (R): HA 4.121 4.121 4.179 -0.058 RESID 329 (R): C 179.503 179.503 178.793 0.710 RESID 329 (R): CA 59.723 59.723 59.883 -0.160 RESID 329 (R): CB 30.282 30.282 29.933 0.349 RESID 329 (R): H 8.279 8.279 8.136 0.143 RESID 330 (K): N 119.850 119.850 120.609 -0.759 RESID 330 (K): HA 3.953 3.953 4.069 -0.116 RESID 330 (K): C 179.032 179.032 178.602 0.430 RESID 330 (K): CA 59.822 59.822 59.135 0.687 RESID 330 (K): CB 32.437 32.437 32.155 0.282 RESID 330 (K): H 8.084 8.084 8.388 -0.304 RESID 331 (A): N 122.296 122.296 120.952 1.344 RESID 331 (A): HA 4.072 4.072 4.114 -0.042 RESID 331 (A): C 179.276 179.276 180.143 -0.867 RESID 331 (A): CA 55.218 55.218 55.269 -0.051 RESID 331 (A): CB 17.969 17.969 18.382 -0.413 RESID 331 (A): H 8.156 8.156 8.044 0.112 RESID 332 (E): N 118.063 118.063 119.000 -0.937 RESID 332 (E): HA 3.527 3.527 4.202 -0.675 RESID 332 (E): C 178.142 178.142 179.336 -1.194 RESID 332 (E): CA 59.750 59.750 59.677 0.073 RESID 332 (E): CB 29.014 29.014 29.499 -0.485 RESID 332 (E): H 8.311 8.311 8.188 0.123 RESID 333 (K): N 117.403 117.403 118.627 -1.224 RESID 333 (K): HA 4.006 4.006 4.094 -0.088 RESID 333 (K): C 179.660 179.660 179.328 0.332 RESID 333 (K): CA 58.480 58.480 58.756 -0.276 RESID 333 (K): CB 31.946 31.946 31.834 0.112 RESID 333 (K): H 7.694 7.694 8.333 -0.639 RESID 334 (E): N 120.483 120.483 120.898 -0.415 RESID 334 (E): HA 4.050 4.050 4.063 -0.013 RESID 334 (E): C 179.102 179.102 178.746 0.356 RESID 334 (E): CA 59.175 59.175 59.193 -0.018 RESID 334 (E): CB 29.152 29.152 29.089 0.063 RESID 334 (E): H 7.911 7.911 8.228 -0.317 RESID 335 (L): N 120.905 120.905 120.702 0.203 RESID 335 (L): HA 3.902 3.902 4.125 -0.223 RESID 335 (L): C 179.311 179.311 178.907 0.404 RESID 335 (L): CA 58.231 58.231 58.571 -0.340 RESID 335 (L): CB 41.680 41.680 41.898 -0.218 RESID 335 (L): H 8.179 8.179 8.091 0.088 RESID 336 (E): N 117.321 117.321 118.555 -1.234 RESID 336 (E): HA 3.909 3.909 4.239 -0.330 RESID 336 (E): C 178.369 178.369 179.968 -1.599 RESID 336 (E): CA 58.703 58.703 58.925 -0.222 RESID 336 (E): CB 29.667 29.667 29.184 0.483 RESID 336 (E): H 8.133 8.133 8.604 -0.471 RESID 337 (S): N 112.613 112.613 116.949 -4.336 RESID 337 (S): HA 4.247 4.247 4.243 0.004 RESID 337 (S): C 174.792 174.792 176.603 -1.811 RESID 337 (S): CA 59.939 59.939 62.034 -2.095 RESID 337 (S): CB 63.686 63.686 63.088 0.598 RESID 337 (S): H 7.784 7.784 8.706 -0.922 RESID 338 (H): N 118.649 118.649 120.874 -2.225 RESID 338 (H): HA 4.672 4.672 4.836 -0.164 RESID 338 (H): C 174.827 174.827 176.876 -2.049 RESID 338 (H): CA 55.514 55.514 57.389 -1.875 RESID 338 (H): CB 28.796 28.796 30.595 -1.799 RESID 338 (H): H 7.827 7.827 8.442 -0.615 RESID 339 (S): N 115.440 115.440 116.127 -0.687 RESID 339 (S): HA 4.269 4.269 4.206 0.063 RESID 339 (S): C 175.159 175.159 175.638 -0.479 RESID 339 (S): CA 60.454 60.454 60.325 0.129 RESID 339 (S): CB 63.508 63.508 62.277 1.231 RESID 339 (S): H 7.950 7.950 8.169 -0.219 RESID 340 (S): N 115.411 115.411 115.932 -0.521 RESID 340 (S): HA 4.334 4.334 3.941 0.393 RESID 340 (S): C 174.531 174.531 175.369 -0.838 RESID 340 (S): CA 59.460 59.460 60.607 -1.147 RESID 340 (S): CB 63.644 63.644 63.025 0.619 RESID 340 (S): H 8.110 8.110 7.776 0.334 RESID 341 (W): N 121.124 121.124 119.226 1.898 RESID 341 (W): HA 4.520 4.520 4.545 -0.025 RESID 341 (W): C 175.473 175.473 175.045 0.428 RESID 341 (W): CA 57.359 57.359 57.692 -0.333 RESID 341 (W): CB 29.552 29.552 31.138 -1.586 RESID 341 (W): H 7.937 7.937 7.287 0.650 RESID 342 (Y): N 118.854 118.854 114.886 3.968 RESID 342 (Y): HA 4.485 4.485 4.189 0.296 RESID 342 (Y): C 174.565 174.565 175.189 -0.624 RESID 342 (Y): CA 57.243 57.243 58.462 -1.219 RESID 342 (Y): CB 39.528 39.528 36.712 2.817 RESID 342 (Y): H 7.490 7.490 7.560 -0.070 RESID 343 (A): N 125.050 125.050 127.521 -2.471 RESID 343 (A): CA 51.389 51.389 50.076 1.313 RESID 343 (A): CB 18.275 18.275 19.631 -1.356 RESID 343 (A): H 7.910 7.910 8.405 -0.495 RESID 344 (P): HA 4.225 4.225 4.546 -0.321 RESID 344 (P): C 178.317 178.317 178.037 0.280 RESID 344 (P): CA 65.458 65.458 62.479 2.979 RESID 344 (P): CB 31.514 31.514 32.956 -1.442 RESID 345 (E): N 117.213 117.213 119.521 -2.308 RESID 345 (E): HA 4.029 4.029 4.012 0.017 RESID 345 (E): C 178.177 178.177 178.546 -0.369 RESID 345 (E): CA 59.744 59.744 59.521 0.223 RESID 345 (E): CB 29.133 29.133 29.040 0.093 RESID 345 (E): H 8.846 8.846 8.960 -0.114 RESID 346 (A): N 121.754 121.754 121.814 -0.060 RESID 346 (A): HA 4.094 4.094 4.187 -0.093 RESID 346 (A): C 179.398 179.398 179.704 -0.306 RESID 346 (A): CA 55.146 55.146 54.923 0.223 RESID 346 (A): CB 18.576 18.576 17.833 0.743 RESID 346 (A): H 7.827 7.827 8.562 -0.735 RESID 347 (L): N 118.180 118.180 119.306 -1.126 RESID 347 (L): HA 3.782 3.782 4.252 -0.470 RESID 347 (L): C 179.468 179.468 178.743 0.725 RESID 347 (L): CA 58.163 58.163 58.095 0.068 RESID 347 (L): CB 41.915 41.915 42.038 -0.123 RESID 347 (L): H 7.712 7.712 7.937 -0.225 RESID 348 (Q): N 118.557 118.557 119.397 -0.840 RESID 348 (Q): HA 3.933 3.933 4.000 -0.067 RESID 348 (Q): C 178.596 178.596 178.844 -0.248 RESID 348 (Q): CA 59.698 59.698 59.355 0.343 RESID 348 (Q): CB 28.615 28.615 28.618 -0.003 RESID 348 (Q): H 8.080 8.080 8.134 -0.054 RESID 349 (K): N 118.707 118.707 119.247 -0.540 RESID 349 (K): HA 4.062 4.062 4.163 -0.101 RESID 349 (K): C 178.299 178.299 178.528 -0.229 RESID 349 (K): CA 59.581 59.581 58.617 0.964 RESID 349 (K): CB 32.100 32.100 32.070 0.030 RESID 349 (K): H 7.893 7.893 8.582 -0.689 RESID 350 (W): N 120.963 120.963 122.964 -2.001 RESID 350 (W): HA 4.210 4.210 4.324 -0.114 RESID 350 (W): C 179.084 179.084 177.780 1.304 RESID 350 (W): CA 61.477 61.477 60.783 0.694 RESID 350 (W): CB 29.157 29.157 29.299 -0.142 RESID 350 (W): H 8.231 8.231 8.465 -0.234 RESID 351 (L): N 120.875 120.875 120.453 0.422 RESID 351 (L): HA 4.144 4.144 3.120 1.024 RESID 351 (L): C 178.509 178.509 178.585 -0.076 RESID 351 (L): CA 58.257 58.257 56.541 1.716 RESID 351 (L): CB 41.861 41.861 41.304 0.557 RESID 351 (L): H 8.788 8.788 8.258 0.530 RESID 352 (Q): N 116.803 116.803 119.998 -3.195 RESID 352 (Q): HA 3.964 3.964 4.148 -0.184 RESID 352 (Q): C 178.561 178.561 178.263 0.298 RESID 352 (Q): CA 59.567 59.567 58.386 1.181 RESID 352 (Q): CB 28.446 28.446 28.126 0.320 RESID 352 (Q): H 8.041 8.041 8.190 -0.149 RESID 353 (L): N 121.080 121.080 119.917 1.163 RESID 353 (L): HA 4.051 4.051 3.992 0.059 RESID 353 (L): C 178.666 178.666 179.092 -0.426 RESID 353 (L): CA 58.389 58.389 58.433 -0.044 RESID 353 (L): CB 42.170 42.170 41.508 0.662 RESID 353 (L): H 8.344 8.344 8.491 -0.147 RESID 354 (T): N 111.749 111.749 114.987 -3.238 RESID 354 (T): C 175.857 175.857 176.314 -0.457 RESID 354 (T): CA 66.706 66.706 67.338 -0.632 RESID 354 (T): CB 68.681 68.681 68.039 0.642 RESID 354 (T): H 8.188 8.188 8.037 0.151 RESID 355 (H): N 119.352 119.352 121.037 -1.685 RESID 355 (H): CA 59.217 59.217 59.990 -0.773 RESID 355 (H): CB 33.204 33.204 30.093 3.111 RESID 355 (H): H 7.928 7.928 8.576 -0.648 RESID 356 (E): HA 3.924 3.924 3.671 0.253 RESID 356 (E): C 179.154 179.154 179.128 0.026 RESID 356 (E): CA 59.734 59.734 59.080 0.654 RESID 356 (E): CB 29.227 29.227 29.507 -0.280 RESID 357 (V): N 119.311 119.311 120.147 -0.836 RESID 357 (V): HA 3.516 3.516 3.761 -0.245 RESID 357 (V): C 177.479 177.479 177.703 -0.224 RESID 357 (V): CA 66.803 66.803 67.589 -0.786 RESID 357 (V): CB 31.536 31.536 32.047 -0.511 RESID 357 (V): H 8.201 8.201 8.067 0.134 RESID 358 (E): N 119.674 119.674 120.703 -1.029 RESID 358 (E): HA 4.040 4.040 4.116 -0.076 RESID 358 (E): C 178.892 178.892 179.453 -0.561 RESID 358 (E): CA 60.171 60.171 59.841 0.330 RESID 358 (E): CB 29.422 29.422 29.271 0.151 RESID 358 (E): H 7.975 7.975 8.624 -0.649 RESID 359 (V): N 118.356 118.356 121.397 -3.041 RESID 359 (V): HA 3.631 3.631 3.990 -0.359 RESID 359 (V): C 176.031 176.031 177.883 -1.852 RESID 359 (V): CA 66.749 66.749 66.841 -0.092 RESID 359 (V): CB 32.069 32.069 31.465 0.604 RESID 359 (V): H 8.071 8.071 8.241 -0.170 RESID 360 (Q): N 119.015 119.015 120.522 -1.507 RESID 360 (Q): HA 4.127 4.127 3.830 0.297 RESID 360 (Q): C 178.369 178.369 178.318 0.051 RESID 360 (Q): CA 59.037 59.037 59.400 -0.363 RESID 360 (Q): CB 28.209 28.209 28.566 -0.357 RESID 360 (Q): H 8.073 8.073 8.012 0.061 RESID 361 (Y): N 120.172 120.172 118.458 1.714 RESID 361 (Y): HA 4.083 4.083 4.121 -0.038 RESID 361 (Y): C 177.200 177.200 177.996 -0.796 RESID 361 (Y): CA 61.748 61.748 61.980 -0.232 RESID 361 (Y): CB 38.352 38.352 38.367 -0.015 RESID 361 (Y): H 8.723 8.723 8.762 -0.039 RESID 362 (Y): N 118.707 118.707 120.369 -1.662 RESID 362 (Y): HA 3.973 3.973 4.027 -0.054 RESID 362 (Y): C 177.723 177.723 177.418 0.305 RESID 362 (Y): CA 62.004 62.004 60.804 1.200 RESID 362 (Y): CB 37.937 37.937 37.693 0.244 RESID 362 (Y): H 8.421 8.421 8.597 -0.176 RESID 363 (N): N 117.671 117.671 118.679 -1.008 RESID 363 (N): HA 4.353 4.353 3.761 0.592 RESID 363 (N): C 177.880 177.880 177.441 0.439 RESID 363 (N): CA 56.777 56.777 56.030 0.747 RESID 363 (N): CB 38.580 38.580 38.392 0.188 RESID 363 (N): H 8.305 8.305 7.573 0.732 RESID 364 (I): N 121.461 121.461 121.036 0.425 RESID 364 (I): HA 3.699 3.699 3.729 -0.030 RESID 364 (I): C 178.194 178.194 177.445 0.749 RESID 364 (I): CA 65.098 65.098 64.413 0.685 RESID 364 (I): CB 38.100 38.100 37.608 0.492 RESID 364 (I): H 8.201 8.201 7.935 0.266 RESID 365 (K): N 120.861 120.861 119.077 1.784 RESID 365 (K): HA 4.076 4.076 4.049 0.027 RESID 365 (K): C 179.433 179.433 178.763 0.670 RESID 365 (K): CA 59.315 59.315 59.793 -0.478 RESID 365 (K): CB 31.752 31.752 32.417 -0.665 RESID 365 (K): H 8.103 8.103 8.619 -0.516 RESID 366 (K): N 120.289 120.289 120.989 -0.700 RESID 366 (K): CA 59.630 59.630 59.896 -0.266 RESID 366 (K): CB 32.281 32.281 32.566 -0.285 RESID 366 (K): H 8.297 8.297 8.434 -0.137 RESID 367 (Q): HA 4.083 4.083 3.962 0.121 RESID 367 (Q): C 178.509 178.509 178.484 0.025 RESID 367 (Q): CA 59.022 59.022 58.672 0.350 RESID 367 (Q): CB 28.992 28.992 28.169 0.823 RESID 368 (N): N 117.931 117.931 119.529 -1.598 RESID 368 (N): HA 4.454 4.454 4.421 0.033 RESID 368 (N): C 177.078 177.078 177.390 -0.312 RESID 368 (N): CA 56.001 56.001 55.877 0.124 RESID 368 (N): CB 38.648 38.648 38.260 0.388 RESID 368 (N): H 8.289 8.289 8.190 0.099 RESID 369 (A): N 123.439 123.439 122.546 0.893 RESID 369 (A): HA 4.105 4.105 4.085 0.020 RESID 369 (A): C 179.800 179.800 179.863 -0.063 RESID 369 (A): CA 55.326 55.326 55.363 -0.037 RESID 369 (A): CB 18.150 18.150 18.310 -0.160 RESID 369 (A): H 8.132 8.132 8.621 -0.489 RESID 370 (E): N 117.931 117.931 118.477 -0.546 RESID 370 (E): HA 3.942 3.942 3.961 -0.019 RESID 370 (E): C 178.561 178.561 179.348 -0.787 RESID 370 (E): CA 59.533 59.533 59.581 -0.048 RESID 370 (E): CB 29.500 29.500 29.482 0.018 RESID 370 (E): H 8.262 8.262 8.221 0.041 RESID 371 (K): N 118.722 118.722 119.379 -0.657 RESID 371 (K): HA 4.013 4.013 4.119 -0.106 RESID 371 (K): C 178.215 178.215 179.145 -0.930 RESID 371 (K): CA 59.569 59.569 58.438 1.131 RESID 371 (K): CB 32.353 32.353 32.285 0.068 RESID 371 (K): H 7.974 7.974 7.880 0.094 RESID 372 (Q): N 117.052 117.052 120.436 -3.384 RESID 372 (Q): HA 4.007 4.007 4.101 -0.094 RESID 372 (Q): C 178.317 178.317 178.600 -0.283 RESID 372 (Q): CA 58.653 58.653 58.725 -0.072 RESID 372 (Q): CB 28.578 28.578 28.247 0.331 RESID 372 (Q): H 7.924 7.924 8.411 -0.487 RESID 373 (L): N 120.216 120.216 120.146 0.070 RESID 373 (L): HA 4.124 4.124 4.006 0.118 RESID 373 (L): C 178.578 178.578 179.006 -0.428 RESID 373 (L): CA 57.866 57.866 57.667 0.199 RESID 373 (L): CB 41.984 41.984 41.705 0.279 RESID 373 (L): H 7.897 7.897 8.430 -0.533 RESID 374 (L): N 119.894 119.894 120.185 -0.291 RESID 374 (L): HA 4.098 4.098 3.902 0.196 RESID 374 (L): C 179.137 179.137 179.025 0.112 RESID 374 (L): CA 57.895 57.895 58.243 -0.348 RESID 374 (L): CB 41.937 41.937 41.554 0.383 RESID 374 (L): H 7.900 7.900 8.118 -0.218 RESID 375 (V): N 118.561 118.561 115.551 3.010 RESID 375 (V): HA 3.770 3.770 3.823 -0.053 RESID 375 (V): C 178.282 178.282 177.404 0.878 RESID 375 (V): CA 65.307 65.307 65.638 -0.331 RESID 375 (V): CB 32.139 32.139 30.887 1.252 RESID 375 (V): H 7.959 7.959 8.057 -0.098 RESID 376 (A): N 123.776 123.776 123.585 0.191 RESID 376 (A): HA 4.166 4.166 4.117 0.049 RESID 376 (A): C 179.625 179.625 179.247 0.378 RESID 376 (A): CA 54.406 54.406 55.267 -0.861 RESID 376 (A): CB 18.263 18.263 18.244 0.019 RESID 376 (A): H 7.973 7.973 8.159 -0.186 RESID 377 (K): N 119.235 119.235 119.583 -0.348 RESID 377 (K): HA 4.083 4.083 4.001 0.082 RESID 377 (K): C 178.212 178.212 178.992 -0.780 RESID 377 (K): CA 58.831 58.831 59.410 -0.579 RESID 377 (K): CB 32.840 32.840 32.206 0.634 RESID 377 (K): H 8.234 8.234 8.504 -0.270 RESID 378 (E): N 119.513 119.513 117.946 1.567 RESID 378 (E): HA 4.127 4.127 4.101 0.026 RESID 378 (E): C 178.578 178.578 179.095 -0.517 RESID 378 (E): CA 58.543 58.543 59.205 -0.662 RESID 378 (E): CB 29.736 29.736 29.364 0.372 RESID 378 (E): H 8.307 8.307 8.073 0.234 RESID 379 (G): N 107.427 107.427 107.353 0.074 RESID 379 (G): C 175.176 175.176 176.054 -0.878 RESID 379 (G): CA 46.613 46.613 46.920 -0.307 RESID 379 (G): H 8.275 8.275 8.136 0.139 RESID 380 (A): N 123.205 123.205 124.311 -1.106 RESID 380 (A): HA 4.162 4.162 4.151 0.011 RESID 380 (A): C 179.154 179.154 179.812 -0.658 RESID 380 (A): CA 54.232 54.232 54.962 -0.730 RESID 380 (A): CB 18.668 18.668 18.511 0.157 RESID 380 (A): H 8.007 8.007 8.551 -0.544 RESID 381 (E): N 117.360 117.360 116.077 1.283 RESID 381 (E): HA 4.099 4.099 4.413 -0.314 RESID 381 (E): C 177.811 177.811 178.223 -0.412 RESID 381 (E): CA 58.259 58.259 57.689 0.570 RESID 381 (E): CB 29.785 29.785 29.234 0.551 RESID 381 (E): H 8.169 8.169 8.027 0.142 RESID 382 (K): N 118.942 118.942 117.370 1.572 RESID 382 (K): HA 4.075 4.075 4.250 -0.175 RESID 382 (K): C 177.619 177.619 178.654 -1.035 RESID 382 (K): CA 58.343 58.343 57.429 0.914 RESID 382 (K): CB 32.809 32.809 32.841 -0.032 RESID 382 (K): H 7.924 7.924 7.921 0.003 RESID 383 (I): N 117.682 117.682 114.410 3.272 RESID 383 (I): C 176.554 176.554 176.650 -0.096 RESID 383 (I): CA 62.277 62.277 62.697 -0.420 RESID 383 (I): CB 38.519 38.519 38.726 -0.207 RESID 383 (I): H 7.614 7.614 7.582 0.032 RESID 384 (K): N 122.252 122.252 121.545 0.707 RESID 384 (K): HA 4.197 4.197 4.508 -0.311 RESID 384 (K): C 176.520 176.520 174.940 1.580 RESID 384 (K): CA 57.090 57.090 55.602 1.488 RESID 384 (K): CB 33.078 33.078 31.848 1.230 RESID 384 (K): H 7.878 7.878 8.243 -0.365 RESID 385 (K): N 120.582 120.582 122.530 -1.948 RESID 385 (K): HA 4.256 4.256 4.549 -0.293 RESID 385 (K): C 176.066 176.066 174.926 1.140 RESID 385 (K): CA 56.639 56.639 55.136 1.503 RESID 385 (K): CB 33.319 33.319 35.512 -2.193 RESID 385 (K): H 7.928 7.928 8.025 -0.097 RESID 386 (K): N 122.326 122.326 123.764 -1.438 RESID 386 (K): HA 4.248 4.248 4.481 -0.233 RESID 386 (K): C 175.298 175.298 176.291 -0.993 RESID 386 (K): CA 56.839 56.839 55.862 0.977 RESID 386 (K): CB 33.303 33.303 30.601 2.702 RESID 386 (K): H 8.082 8.082 8.601 -0.519 N HA C CA CB H RESID -2 (M): -3.096 -0.220 0.894 1.907 -1.615 0.441 RESID -1 (A): -0.141 0.052 0.003 -0.383 0.308 -0.461 RESID 313 (R): -0.513 0.078 -1.221 -0.888 0.398 -0.321 RESID 314 (Q): 1.787 -0.125 -1.742 -1.314 1.199 -0.216 RESID 315 (K): -2.065 0.076 -2.010 -1.609 1.001 0.087 RESID 316 (Y): 0.754 0.381 -1.315 -3.050 0.824 -0.300 RESID 317 (A): 2.145 0.278 -0.662 -1.188 0.661 -0.185 RESID 318 (E): -0.325 0.043 -1.018 -0.097 0.015 0.418 RESID 319 (E): -0.424 0.166 -0.341 -0.042 0.134 -0.089 RESID 320 (E): 0.064 -0.058 -0.515 0.468 -0.179 -0.566 RESID 321 (L): -2.851 0.180 0.100 -0.494 0.302 -0.384 RESID 322 (E): 1.480 0.127 0.053 -0.090 0.153 -0.093 RESID 323 (Q): -1.627 -0.059 0.484 0.746 0.130 -0.136 RESID 324 (V): 4.624 0.011 -0.321 0.650 0.304 -0.635 RESID 325 (R): -0.205 -0.121 -0.234 1.092 0.326 0.383 RESID 326 (E): -2.336 -0.051 -0.400 0.476 -0.057 -0.382 RESID 327 (A): -0.734 -0.058 1.326 0.285 -0.588 -0.396 RESID 328 (L): -0.449 0.032 0.329 0.383 0.730 0.437 RESID 329 (R): 2.233 -0.058 0.710 -0.160 0.349 0.143 RESID 330 (K): -0.759 -0.116 0.430 0.687 0.282 -0.304 RESID 331 (A): 1.344 -0.042 -0.867 -0.051 -0.413 0.112 RESID 332 (E): -0.937 -0.675 -1.194 0.073 -0.485 0.123 RESID 333 (K): -1.224 -0.088 0.332 -0.276 0.112 -0.639 RESID 334 (E): -0.415 -0.013 0.356 -0.018 0.063 -0.317 RESID 335 (L): 0.203 -0.223 0.404 -0.340 -0.218 0.088 RESID 336 (E): -1.234 -0.330 -1.599 -0.222 0.483 -0.471 RESID 337 (S): -4.336 0.004 -1.811 -2.095 0.598 -0.922 RESID 338 (H): -2.225 -0.164 -2.049 -1.875 -1.799 -0.615 RESID 339 (S): -0.687 0.063 -0.479 0.129 1.231 -0.219 RESID 340 (S): -0.521 0.393 -0.838 -1.147 0.619 0.334 RESID 341 (W): 1.898 -0.025 0.428 -0.333 -1.586 0.650 RESID 342 (Y): 3.968 0.296 -0.624 -1.219 2.817 -0.070 RESID 343 (A): -2.471 ----- ----- 1.313 -1.356 -0.495 RESID 344 (P): ----- -0.321 0.280 2.979 -1.442 ----- RESID 345 (E): -2.308 0.017 -0.369 0.223 0.093 -0.114 RESID 346 (A): -0.060 -0.093 -0.306 0.223 0.743 -0.735 RESID 347 (L): -1.126 -0.470 0.725 0.068 -0.123 -0.225 RESID 348 (Q): -0.840 -0.067 -0.248 0.343 -0.003 -0.054 RESID 349 (K): -0.540 -0.101 -0.229 0.964 0.030 -0.689 RESID 350 (W): -2.001 -0.114 1.304 0.694 -0.142 -0.234 RESID 351 (L): 0.422 1.024 -0.076 1.716 0.557 0.530 RESID 352 (Q): -3.195 -0.184 0.298 1.181 0.320 -0.149 RESID 353 (L): 1.163 0.059 -0.426 -0.044 0.662 -0.147 RESID 354 (T): -3.238 ----- -0.457 -0.632 0.642 0.151 RESID 355 (H): -1.685 ----- ----- -0.773 3.111 -0.648 RESID 356 (E): ----- 0.253 0.026 0.654 -0.280 ----- RESID 357 (V): -0.836 -0.245 -0.224 -0.786 -0.511 0.134 RESID 358 (E): -1.029 -0.076 -0.561 0.330 0.151 -0.649 RESID 359 (V): -3.041 -0.359 -1.852 -0.092 0.604 -0.170 RESID 360 (Q): -1.507 0.297 0.051 -0.363 -0.357 0.061 RESID 361 (Y): 1.714 -0.038 -0.796 -0.232 -0.015 -0.039 RESID 362 (Y): -1.662 -0.054 0.305 1.200 0.244 -0.176 RESID 363 (N): -1.008 0.592 0.439 0.747 0.188 0.732 RESID 364 (I): 0.425 -0.030 0.749 0.685 0.492 0.266 RESID 365 (K): 1.784 0.027 0.670 -0.478 -0.665 -0.516 RESID 366 (K): -0.700 ----- ----- -0.266 -0.285 -0.137 RESID 367 (Q): ----- 0.121 0.025 0.350 0.823 ----- RESID 368 (N): -1.598 0.033 -0.312 0.124 0.388 0.099 RESID 369 (A): 0.893 0.020 -0.063 -0.037 -0.160 -0.489 RESID 370 (E): -0.546 -0.019 -0.787 -0.048 0.018 0.041 RESID 371 (K): -0.657 -0.106 -0.930 1.131 0.068 0.094 RESID 372 (Q): -3.384 -0.094 -0.283 -0.072 0.331 -0.487 RESID 373 (L): 0.070 0.118 -0.428 0.199 0.279 -0.533 RESID 374 (L): -0.291 0.196 0.112 -0.348 0.383 -0.218 RESID 375 (V): 3.010 -0.053 0.878 -0.331 1.252 -0.098 RESID 376 (A): 0.191 0.049 0.378 -0.861 0.019 -0.186 RESID 377 (K): -0.348 0.082 -0.780 -0.579 0.634 -0.270 RESID 378 (E): 1.567 0.026 -0.517 -0.662 0.372 0.234 RESID 379 (G): 0.074 ----- -0.878 -0.307 ----- 0.139 RESID 380 (A): -1.106 0.011 -0.658 -0.730 0.157 -0.544 RESID 381 (E): 1.283 -0.314 -0.412 0.570 0.551 0.142 RESID 382 (K): 1.572 -0.175 -1.035 0.914 -0.032 0.003 RESID 383 (I): 3.272 ----- -0.096 -0.420 -0.207 0.032 RESID 384 (K): 0.707 -0.311 1.580 1.488 1.230 -0.365 RESID 385 (K): -1.948 -0.293 1.140 1.503 -2.193 -0.097 RESID 386 (K): -1.438 -0.233 -0.993 0.977 2.702 -0.519 DATA CS_STAT_INFO N RMS: 1.794 ppm Count: 73 Average Difference: 0.370 +/- 1.768 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 73 Average Difference: 0.012 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 74 Average Difference: 0.241 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 77 Average Difference: -0.038 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 76 Average Difference: -0.214 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 73 Average Difference: 0.148 +/- 0.349 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.668 -0.037 RESID -3 (H): C 174.845 174.845 174.584 0.261 RESID -3 (H): CA 56.103 56.103 55.790 0.313 RESID -3 (H): CB 29.948 29.948 29.885 0.063 RESID -2 (M): N 121.300 121.300 126.818 -5.518 RESID -2 (M): HA 4.386 4.386 4.477 -0.091 RESID -2 (M): C 175.874 175.874 175.567 0.307 RESID -2 (M): CA 55.898 55.898 55.584 0.314 RESID -2 (M): CB 33.203 33.203 32.225 0.978 RESID -2 (M): H 8.297 8.297 8.231 0.066 RESID -1 (A): N 124.904 124.904 124.675 0.229 RESID -1 (A): HA 4.285 4.285 4.179 0.106 RESID -1 (A): C 177.793 177.793 176.553 1.240 RESID -1 (A): CA 53.001 53.001 52.477 0.524 RESID -1 (A): CB 19.357 19.357 18.017 1.340 RESID -1 (A): H 8.311 8.311 7.738 0.573 RESID 313 (R): N 121.930 121.930 122.357 -0.427 RESID 313 (R): HA 4.244 4.244 4.095 0.149 RESID 313 (R): C 176.677 176.677 177.696 -1.019 RESID 313 (R): CA 57.250 57.250 58.862 -1.613 RESID 313 (R): CB 30.578 30.578 30.294 0.284 RESID 313 (R): H 8.234 8.234 8.785 -0.551 RESID 314 (Q): N 120.172 120.172 116.831 3.341 RESID 314 (Q): HA 4.149 4.149 4.218 -0.069 RESID 314 (Q): C 176.188 176.188 177.890 -1.702 RESID 314 (Q): CA 57.285 57.285 58.416 -1.131 RESID 314 (Q): CB 29.197 29.197 27.867 1.330 RESID 314 (Q): H 8.194 8.194 8.277 -0.083 RESID 315 (K): N 120.875 120.875 121.987 -1.112 RESID 315 (K): HA 4.176 4.176 3.997 0.179 RESID 315 (K): C 176.868 176.868 178.714 -1.846 RESID 315 (K): CA 57.175 57.175 59.299 -2.124 RESID 315 (K): CB 32.980 32.980 32.257 0.723 RESID 315 (K): H 8.041 8.041 7.666 0.375 RESID 316 (Y): N 119.630 119.630 119.431 0.199 RESID 316 (Y): HA 4.488 4.488 4.582 -0.094 RESID 316 (Y): C 176.607 176.607 178.513 -1.906 RESID 316 (Y): CA 58.849 58.849 60.910 -2.061 RESID 316 (Y): CB 38.701 38.701 37.892 0.809 RESID 316 (Y): H 8.051 8.051 7.825 0.226 RESID 317 (A): N 123.747 123.747 120.964 2.783 RESID 317 (A): HA 4.196 4.196 3.961 0.235 RESID 317 (A): C 179.032 179.032 179.305 -0.273 RESID 317 (A): CA 54.309 54.309 55.403 -1.094 RESID 317 (A): CB 18.668 18.668 18.062 0.606 RESID 317 (A): H 8.319 8.319 8.635 -0.316 RESID 318 (E): N 118.341 118.341 119.299 -0.958 RESID 318 (E): HA 3.965 3.965 3.996 -0.031 RESID 318 (E): C 178.247 178.247 178.847 -0.600 RESID 318 (E): CA 59.706 59.706 59.637 0.069 RESID 318 (E): CB 29.592 29.592 29.593 -0.001 RESID 318 (E): H 8.581 8.581 8.054 0.527 RESID 319 (E): N 118.808 118.808 119.609 -0.801 RESID 319 (E): HA 4.060 4.060 3.978 0.082 RESID 319 (E): C 178.875 178.875 179.340 -0.465 RESID 319 (E): CA 59.681 59.681 59.610 0.071 RESID 319 (E): CB 29.673 29.673 29.628 0.045 RESID 319 (E): H 8.301 8.301 8.479 -0.178 RESID 320 (E): N 119.996 119.996 119.899 0.097 RESID 320 (E): HA 4.040 4.040 4.099 -0.059 RESID 320 (E): C 178.509 178.509 179.047 -0.538 RESID 320 (E): CA 59.528 59.528 58.912 0.616 RESID 320 (E): CB 29.564 29.564 29.620 -0.057 RESID 320 (E): H 8.144 8.144 8.367 -0.223 RESID 321 (L): N 119.147 119.147 121.734 -2.587 RESID 321 (L): HA 4.115 4.115 3.863 0.252 RESID 321 (L): C 178.683 178.683 178.587 0.096 RESID 321 (L): CA 57.986 57.986 58.468 -0.482 RESID 321 (L): CB 41.942 41.942 42.007 -0.065 RESID 321 (L): H 8.018 8.018 8.458 -0.440 RESID 322 (E): N 119.055 119.055 117.866 1.189 RESID 322 (E): HA 4.040 4.040 3.910 0.130 RESID 322 (E): C 179.032 179.032 178.840 0.192 RESID 322 (E): CA 59.595 59.595 59.719 -0.124 RESID 322 (E): CB 29.122 29.122 29.393 -0.271 RESID 322 (E): H 8.082 8.082 8.178 -0.096 RESID 323 (Q): N 118.092 118.092 119.771 -1.679 RESID 323 (Q): HA 4.047 4.047 4.082 -0.035 RESID 323 (Q): C 179.154 179.154 178.642 0.512 RESID 323 (Q): CA 59.318 59.318 58.654 0.664 RESID 323 (Q): CB 28.449 28.449 28.309 0.140 RESID 323 (Q): H 7.841 7.841 8.155 -0.314 RESID 324 (V): N 121.608 121.608 116.931 4.677 RESID 324 (V): HA 3.625 3.625 3.616 0.009 RESID 324 (V): C 177.497 177.497 177.777 -0.280 RESID 324 (V): CA 66.727 66.727 66.106 0.621 RESID 324 (V): CB 31.670 31.670 31.375 0.295 RESID 324 (V): H 7.997 7.997 8.652 -0.655 RESID 325 (R): N 119.044 119.044 119.275 -0.231 RESID 325 (R): HA 3.904 3.904 4.090 -0.186 RESID 325 (R): C 178.317 178.317 178.545 -0.228 RESID 325 (R): CA 60.599 60.599 59.287 1.312 RESID 325 (R): CB 30.212 30.212 29.787 0.425 RESID 325 (R): H 8.372 8.372 7.987 0.385 RESID 326 (E): N 118.063 118.063 119.953 -1.890 RESID 326 (E): HA 4.094 4.094 4.129 -0.035 RESID 326 (E): C 178.613 178.613 179.001 -0.388 RESID 326 (E): CA 59.313 59.313 58.545 0.768 RESID 326 (E): CB 29.274 29.274 29.128 0.146 RESID 326 (E): H 8.076 8.076 8.611 -0.535 RESID 327 (A): N 123.324 123.324 123.698 -0.374 RESID 327 (A): HA 4.090 4.090 4.149 -0.059 RESID 327 (A): C 180.969 180.969 179.879 1.090 RESID 327 (A): CA 55.584 55.584 55.217 0.367 RESID 327 (A): CB 17.696 17.696 18.230 -0.534 RESID 327 (A): H 8.004 8.004 8.439 -0.435 RESID 328 (L): N 119.249 119.249 119.728 -0.479 RESID 328 (L): HA 4.135 4.135 4.072 0.063 RESID 328 (L): C 179.643 179.643 179.269 0.374 RESID 328 (L): CA 58.193 58.193 57.899 0.294 RESID 328 (L): CB 41.725 41.725 41.012 0.713 RESID 328 (L): H 8.553 8.553 8.095 0.458 RESID 329 (R): N 120.249 120.249 118.445 1.804 RESID 329 (R): HA 4.121 4.121 4.444 -0.323 RESID 329 (R): C 179.503 179.503 179.078 0.425 RESID 329 (R): CA 59.723 59.723 59.309 0.414 RESID 329 (R): CB 30.282 30.282 30.005 0.277 RESID 329 (R): H 8.279 8.279 8.151 0.128 RESID 330 (K): N 119.850 119.850 120.726 -0.876 RESID 330 (K): HA 3.953 3.953 4.039 -0.086 RESID 330 (K): C 179.032 179.032 178.577 0.455 RESID 330 (K): CA 59.822 59.822 58.992 0.830 RESID 330 (K): CB 32.437 32.437 31.899 0.538 RESID 330 (K): H 8.084 8.084 8.445 -0.361 RESID 331 (A): N 122.296 122.296 121.154 1.142 RESID 331 (A): HA 4.072 4.072 4.155 -0.083 RESID 331 (A): C 179.276 179.276 180.082 -0.806 RESID 331 (A): CA 55.218 55.218 55.230 -0.012 RESID 331 (A): CB 17.969 17.969 18.362 -0.393 RESID 331 (A): H 8.156 8.156 8.096 0.060 RESID 332 (E): N 118.063 118.063 118.824 -0.761 RESID 332 (E): HA 3.527 3.527 4.147 -0.620 RESID 332 (E): C 178.142 178.142 179.252 -1.110 RESID 332 (E): CA 59.750 59.750 59.597 0.153 RESID 332 (E): CB 29.014 29.014 29.415 -0.401 RESID 332 (E): H 8.311 8.311 8.178 0.133 RESID 333 (K): N 117.403 117.403 118.683 -1.280 RESID 333 (K): HA 4.006 4.006 4.056 -0.050 RESID 333 (K): C 179.660 179.660 178.853 0.807 RESID 333 (K): CA 58.480 58.480 58.878 -0.398 RESID 333 (K): CB 31.946 31.946 31.781 0.165 RESID 333 (K): H 7.694 7.694 8.272 -0.578 RESID 334 (E): N 120.483 120.483 120.649 -0.166 RESID 334 (E): HA 4.050 4.050 4.097 -0.047 RESID 334 (E): C 179.102 179.102 178.776 0.326 RESID 334 (E): CA 59.175 59.175 59.500 -0.325 RESID 334 (E): CB 29.152 29.152 29.631 -0.479 RESID 334 (E): H 7.911 7.911 7.969 -0.058 RESID 335 (L): N 120.905 120.905 120.780 0.125 RESID 335 (L): HA 3.902 3.902 4.039 -0.137 RESID 335 (L): C 179.311 179.311 179.453 -0.142 RESID 335 (L): CA 58.231 58.231 58.305 -0.074 RESID 335 (L): CB 41.680 41.680 41.870 -0.190 RESID 335 (L): H 8.179 8.179 8.158 0.021 RESID 336 (E): N 117.321 117.321 119.338 -2.017 RESID 336 (E): HA 3.909 3.909 4.160 -0.251 RESID 336 (E): C 178.369 178.369 179.266 -0.897 RESID 336 (E): CA 58.703 58.703 59.177 -0.474 RESID 336 (E): CB 29.667 29.667 29.027 0.640 RESID 336 (E): H 8.133 8.133 8.816 -0.683 RESID 337 (S): N 112.613 112.613 114.756 -2.143 RESID 337 (S): HA 4.247 4.247 4.252 -0.005 RESID 337 (S): C 174.792 174.792 174.793 -0.001 RESID 337 (S): CA 59.939 59.939 61.167 -1.228 RESID 337 (S): CB 63.686 63.686 63.394 0.292 RESID 337 (S): H 7.784 7.784 7.977 -0.193 RESID 338 (H): N 118.649 118.649 119.766 -1.117 RESID 338 (H): HA 4.672 4.672 4.709 -0.037 RESID 338 (H): C 174.827 174.827 177.553 -2.726 RESID 338 (H): CA 55.514 55.514 58.632 -3.118 RESID 338 (H): CB 28.796 28.796 30.948 -2.152 RESID 338 (H): H 7.827 7.827 8.312 -0.485 RESID 339 (S): N 115.440 115.440 116.415 -0.975 RESID 339 (S): HA 4.269 4.269 4.429 -0.160 RESID 339 (S): C 175.159 175.159 175.590 -0.431 RESID 339 (S): CA 60.454 60.454 61.184 -0.730 RESID 339 (S): CB 63.508 63.508 62.606 0.902 RESID 339 (S): H 7.950 7.950 8.673 -0.723 RESID 340 (S): N 115.411 115.411 116.911 -1.500 RESID 340 (S): HA 4.334 4.334 3.939 0.395 RESID 340 (S): C 174.531 174.531 174.776 -0.245 RESID 340 (S): CA 59.460 59.460 60.796 -1.336 RESID 340 (S): CB 63.644 63.644 62.573 1.071 RESID 340 (S): H 8.110 8.110 7.975 0.135 RESID 341 (W): N 121.124 121.124 118.950 2.174 RESID 341 (W): HA 4.520 4.520 4.619 -0.099 RESID 341 (W): C 175.473 175.473 175.668 -0.195 RESID 341 (W): CA 57.359 57.359 57.630 -0.271 RESID 341 (W): CB 29.552 29.552 30.935 -1.383 RESID 341 (W): H 7.937 7.937 7.181 0.756 RESID 342 (Y): N 118.854 118.854 115.589 3.265 RESID 342 (Y): HA 4.485 4.485 4.359 0.126 RESID 342 (Y): C 174.565 174.565 175.322 -0.757 RESID 342 (Y): CA 57.243 57.243 58.666 -1.423 RESID 342 (Y): CB 39.528 39.528 36.346 3.182 RESID 342 (Y): H 7.490 7.490 8.018 -0.528 RESID 343 (A): N 125.050 125.050 127.794 -2.744 RESID 343 (A): CA 51.389 51.389 49.904 1.485 RESID 343 (A): CB 18.275 18.275 19.827 -1.552 RESID 343 (A): H 7.910 7.910 8.487 -0.577 RESID 344 (P): HA 4.225 4.225 4.483 -0.258 RESID 344 (P): C 178.317 178.317 178.144 0.173 RESID 344 (P): CA 65.458 65.458 62.588 2.870 RESID 344 (P): CB 31.514 31.514 32.754 -1.240 RESID 345 (E): N 117.213 117.213 120.154 -2.941 RESID 345 (E): HA 4.029 4.029 4.003 0.026 RESID 345 (E): C 178.177 178.177 178.359 -0.182 RESID 345 (E): CA 59.744 59.744 59.646 0.098 RESID 345 (E): CB 29.133 29.133 29.089 0.044 RESID 345 (E): H 8.846 8.846 9.072 -0.226 RESID 346 (A): N 121.754 121.754 122.651 -0.897 RESID 346 (A): HA 4.094 4.094 4.175 -0.081 RESID 346 (A): C 179.398 179.398 179.599 -0.201 RESID 346 (A): CA 55.146 55.146 54.776 0.370 RESID 346 (A): CB 18.576 18.576 17.996 0.580 RESID 346 (A): H 7.827 7.827 8.298 -0.471 RESID 347 (L): N 118.180 118.180 119.690 -1.510 RESID 347 (L): HA 3.782 3.782 4.057 -0.275 RESID 347 (L): C 179.468 179.468 178.487 0.981 RESID 347 (L): CA 58.163 58.163 58.086 0.077 RESID 347 (L): CB 41.915 41.915 42.044 -0.129 RESID 347 (L): H 7.712 7.712 7.894 -0.182 RESID 348 (Q): N 118.557 118.557 119.316 -0.759 RESID 348 (Q): HA 3.933 3.933 3.964 -0.031 RESID 348 (Q): C 178.596 178.596 178.739 -0.143 RESID 348 (Q): CA 59.698 59.698 59.280 0.418 RESID 348 (Q): CB 28.615 28.615 28.547 0.068 RESID 348 (Q): H 8.080 8.080 8.093 -0.013 RESID 349 (K): N 118.707 118.707 119.612 -0.905 RESID 349 (K): HA 4.062 4.062 4.085 -0.023 RESID 349 (K): C 178.299 178.299 178.444 -0.145 RESID 349 (K): CA 59.581 59.581 58.991 0.590 RESID 349 (K): CB 32.100 32.100 32.057 0.043 RESID 349 (K): H 7.893 7.893 8.484 -0.591 RESID 350 (W): N 120.963 120.963 122.224 -1.261 RESID 350 (W): HA 4.210 4.210 4.275 -0.065 RESID 350 (W): C 179.084 179.084 178.044 1.040 RESID 350 (W): CA 61.477 61.477 60.699 0.778 RESID 350 (W): CB 29.157 29.157 29.257 -0.100 RESID 350 (W): H 8.231 8.231 8.395 -0.164 RESID 351 (L): N 120.875 120.875 120.826 0.049 RESID 351 (L): HA 4.144 4.144 3.167 0.977 RESID 351 (L): C 178.509 178.509 178.664 -0.155 RESID 351 (L): CA 58.257 58.257 56.377 1.880 RESID 351 (L): CB 41.861 41.861 41.261 0.600 RESID 351 (L): H 8.788 8.788 8.027 0.761 RESID 352 (Q): N 116.803 116.803 119.936 -3.133 RESID 352 (Q): HA 3.964 3.964 4.070 -0.106 RESID 352 (Q): C 178.561 178.561 178.249 0.312 RESID 352 (Q): CA 59.567 59.567 58.472 1.095 RESID 352 (Q): CB 28.446 28.446 28.163 0.283 RESID 352 (Q): H 8.041 8.041 8.130 -0.089 RESID 353 (L): N 121.080 121.080 119.803 1.277 RESID 353 (L): HA 4.051 4.051 4.000 0.051 RESID 353 (L): C 178.666 178.666 179.074 -0.408 RESID 353 (L): CA 58.389 58.389 58.414 -0.025 RESID 353 (L): CB 42.170 42.170 41.476 0.694 RESID 353 (L): H 8.344 8.344 8.566 -0.222 RESID 354 (T): N 111.749 111.749 114.954 -3.205 RESID 354 (T): C 175.857 175.857 176.370 -0.513 RESID 354 (T): CA 66.706 66.706 67.290 -0.584 RESID 354 (T): CB 68.681 68.681 68.053 0.628 RESID 354 (T): H 8.188 8.188 7.973 0.215 RESID 355 (H): N 119.352 119.352 121.071 -1.719 RESID 355 (H): CA 59.217 59.217 60.068 -0.851 RESID 355 (H): CB 33.204 33.204 30.144 3.060 RESID 355 (H): H 7.928 7.928 8.523 -0.595 RESID 356 (E): HA 3.924 3.924 3.765 0.159 RESID 356 (E): C 179.154 179.154 179.189 -0.035 RESID 356 (E): CA 59.734 59.734 59.311 0.423 RESID 356 (E): CB 29.227 29.227 29.629 -0.402 RESID 357 (V): N 119.311 119.311 119.481 -0.170 RESID 357 (V): HA 3.516 3.516 3.831 -0.315 RESID 357 (V): C 177.479 177.479 178.280 -0.801 RESID 357 (V): CA 66.803 66.803 66.420 0.383 RESID 357 (V): CB 31.536 31.536 31.445 0.091 RESID 357 (V): H 8.201 8.201 8.128 0.073 RESID 358 (E): N 119.674 119.674 120.560 -0.886 RESID 358 (E): HA 4.040 4.040 4.168 -0.128 RESID 358 (E): C 178.892 178.892 179.631 -0.739 RESID 358 (E): CA 60.171 60.171 59.745 0.426 RESID 358 (E): CB 29.422 29.422 29.212 0.210 RESID 358 (E): H 7.975 7.975 8.570 -0.595 RESID 359 (V): N 118.356 118.356 121.222 -2.866 RESID 359 (V): HA 3.631 3.631 3.896 -0.265 RESID 359 (V): C 176.031 176.031 178.141 -2.110 RESID 359 (V): CA 66.749 66.749 66.322 0.427 RESID 359 (V): CB 32.069 32.069 31.604 0.465 RESID 359 (V): H 8.071 8.071 8.155 -0.084 RESID 360 (Q): N 119.015 119.015 120.499 -1.484 RESID 360 (Q): HA 4.127 4.127 3.905 0.222 RESID 360 (Q): C 178.369 178.369 178.131 0.238 RESID 360 (Q): CA 59.037 59.037 58.547 0.490 RESID 360 (Q): CB 28.209 28.209 28.089 0.120 RESID 360 (Q): H 8.073 8.073 8.180 -0.107 RESID 361 (Y): N 120.172 120.172 118.380 1.792 RESID 361 (Y): HA 4.083 4.083 4.133 -0.050 RESID 361 (Y): C 177.200 177.200 177.805 -0.605 RESID 361 (Y): CA 61.748 61.748 61.886 -0.138 RESID 361 (Y): CB 38.352 38.352 38.379 -0.027 RESID 361 (Y): H 8.723 8.723 8.644 0.079 RESID 362 (Y): N 118.707 118.707 120.572 -1.865 RESID 362 (Y): HA 3.973 3.973 4.008 -0.035 RESID 362 (Y): C 177.723 177.723 177.288 0.435 RESID 362 (Y): CA 62.004 62.004 60.781 1.224 RESID 362 (Y): CB 37.937 37.937 37.756 0.181 RESID 362 (Y): H 8.421 8.421 8.585 -0.164 RESID 363 (N): N 117.671 117.671 118.100 -0.429 RESID 363 (N): HA 4.353 4.353 3.659 0.694 RESID 363 (N): C 177.880 177.880 176.859 1.021 RESID 363 (N): CA 56.777 56.777 56.395 0.382 RESID 363 (N): CB 38.580 38.580 38.348 0.232 RESID 363 (N): H 8.305 8.305 7.728 0.577 RESID 364 (I): N 121.461 121.461 120.842 0.619 RESID 364 (I): HA 3.699 3.699 3.727 -0.028 RESID 364 (I): C 178.194 178.194 177.567 0.627 RESID 364 (I): CA 65.098 65.098 64.319 0.779 RESID 364 (I): CB 38.100 38.100 37.548 0.551 RESID 364 (I): H 8.201 8.201 7.962 0.239 RESID 365 (K): N 120.861 120.861 119.388 1.473 RESID 365 (K): HA 4.076 4.076 4.041 0.035 RESID 365 (K): C 179.433 179.433 178.748 0.685 RESID 365 (K): CA 59.315 59.315 59.832 -0.517 RESID 365 (K): CB 31.752 31.752 32.466 -0.714 RESID 365 (K): H 8.103 8.103 8.452 -0.349 RESID 366 (K): N 120.289 120.289 120.951 -0.662 RESID 366 (K): CA 59.630 59.630 59.877 -0.247 RESID 366 (K): CB 32.281 32.281 32.593 -0.312 RESID 366 (K): H 8.297 8.297 8.506 -0.209 RESID 367 (Q): HA 4.083 4.083 3.978 0.105 RESID 367 (Q): C 178.509 178.509 178.361 0.148 RESID 367 (Q): CA 59.022 59.022 58.634 0.388 RESID 367 (Q): CB 28.992 28.992 28.164 0.828 RESID 368 (N): N 117.931 117.931 119.794 -1.863 RESID 368 (N): HA 4.454 4.454 4.409 0.045 RESID 368 (N): C 177.078 177.078 177.233 -0.155 RESID 368 (N): CA 56.001 56.001 55.901 0.100 RESID 368 (N): CB 38.648 38.648 38.188 0.460 RESID 368 (N): H 8.289 8.289 8.127 0.162 RESID 369 (A): N 123.439 123.439 122.936 0.503 RESID 369 (A): HA 4.105 4.105 4.094 0.011 RESID 369 (A): C 179.800 179.800 180.030 -0.230 RESID 369 (A): CA 55.326 55.326 55.126 0.200 RESID 369 (A): CB 18.150 18.150 18.508 -0.358 RESID 369 (A): H 8.132 8.132 8.574 -0.442 RESID 370 (E): N 117.931 117.931 118.543 -0.612 RESID 370 (E): HA 3.942 3.942 3.946 -0.004 RESID 370 (E): C 178.561 178.561 179.190 -0.629 RESID 370 (E): CA 59.533 59.533 59.456 0.077 RESID 370 (E): CB 29.500 29.500 29.599 -0.099 RESID 370 (E): H 8.262 8.262 8.293 -0.031 RESID 371 (K): N 118.722 118.722 119.853 -1.131 RESID 371 (K): HA 4.013 4.013 4.043 -0.030 RESID 371 (K): C 178.215 178.215 178.762 -0.547 RESID 371 (K): CA 59.569 59.569 58.699 0.870 RESID 371 (K): CB 32.353 32.353 32.257 0.096 RESID 371 (K): H 7.974 7.974 7.923 0.051 RESID 372 (Q): N 117.052 117.052 119.644 -2.592 RESID 372 (Q): HA 4.007 4.007 3.996 0.011 RESID 372 (Q): C 178.317 178.317 178.456 -0.139 RESID 372 (Q): CA 58.653 58.653 59.470 -0.817 RESID 372 (Q): CB 28.578 28.578 28.836 -0.258 RESID 372 (Q): H 7.924 7.924 8.473 -0.549 RESID 373 (L): N 120.216 120.216 120.342 -0.126 RESID 373 (L): HA 4.124 4.124 4.025 0.099 RESID 373 (L): C 178.578 178.578 179.050 -0.472 RESID 373 (L): CA 57.866 57.866 57.670 0.196 RESID 373 (L): CB 41.984 41.984 41.699 0.285 RESID 373 (L): H 7.897 7.897 8.401 -0.504 RESID 374 (L): N 119.894 119.894 121.176 -1.282 RESID 374 (L): HA 4.098 4.098 4.005 0.093 RESID 374 (L): C 179.137 179.137 178.337 0.800 RESID 374 (L): CA 57.895 57.895 58.303 -0.408 RESID 374 (L): CB 41.937 41.937 41.216 0.721 RESID 374 (L): H 7.900 7.900 7.999 -0.099 RESID 375 (V): N 118.561 118.561 115.672 2.889 RESID 375 (V): HA 3.770 3.770 3.827 -0.057 RESID 375 (V): C 178.282 178.282 178.038 0.244 RESID 375 (V): CA 65.307 65.307 65.928 -0.621 RESID 375 (V): CB 32.139 32.139 30.497 1.642 RESID 375 (V): H 7.959 7.959 8.124 -0.165 RESID 376 (A): N 123.776 123.776 124.062 -0.286 RESID 376 (A): HA 4.166 4.166 4.067 0.099 RESID 376 (A): C 179.625 179.625 179.357 0.268 RESID 376 (A): CA 54.406 54.406 55.391 -0.985 RESID 376 (A): CB 18.263 18.263 18.343 -0.080 RESID 376 (A): H 7.973 7.973 8.271 -0.298 RESID 377 (K): N 119.235 119.235 119.631 -0.396 RESID 377 (K): HA 4.083 4.083 4.020 0.063 RESID 377 (K): C 178.212 178.212 178.958 -0.746 RESID 377 (K): CA 58.831 58.831 59.417 -0.586 RESID 377 (K): CB 32.840 32.840 32.236 0.604 RESID 377 (K): H 8.234 8.234 8.556 -0.322 RESID 378 (E): N 119.513 119.513 117.863 1.650 RESID 378 (E): HA 4.127 4.127 4.143 -0.016 RESID 378 (E): C 178.578 178.578 179.236 -0.658 RESID 378 (E): CA 58.543 58.543 59.141 -0.598 RESID 378 (E): CB 29.736 29.736 29.185 0.551 RESID 378 (E): H 8.307 8.307 8.129 0.178 RESID 379 (G): N 107.427 107.427 107.682 -0.255 RESID 379 (G): C 175.176 175.176 176.008 -0.832 RESID 379 (G): CA 46.613 46.613 46.907 -0.294 RESID 379 (G): H 8.275 8.275 8.162 0.113 RESID 380 (A): N 123.205 123.205 124.296 -1.091 RESID 380 (A): HA 4.162 4.162 4.085 0.077 RESID 380 (A): C 179.154 179.154 179.693 -0.539 RESID 380 (A): CA 54.232 54.232 54.977 -0.745 RESID 380 (A): CB 18.668 18.668 18.436 0.232 RESID 380 (A): H 8.007 8.007 8.552 -0.545 RESID 381 (E): N 117.360 117.360 117.553 -0.193 RESID 381 (E): HA 4.099 4.099 4.082 0.017 RESID 381 (E): C 177.811 177.811 178.835 -1.024 RESID 381 (E): CA 58.259 58.259 58.746 -0.487 RESID 381 (E): CB 29.785 29.785 29.654 0.131 RESID 381 (E): H 8.169 8.169 8.156 0.013 RESID 382 (K): N 118.942 118.942 119.467 -0.525 RESID 382 (K): HA 4.075 4.075 4.173 -0.098 RESID 382 (K): C 177.619 177.619 178.135 -0.516 RESID 382 (K): CA 58.343 58.343 58.065 0.278 RESID 382 (K): CB 32.809 32.809 32.375 0.434 RESID 382 (K): H 7.924 7.924 7.751 0.173 RESID 383 (I): N 117.682 117.682 115.394 2.288 RESID 383 (I): C 176.554 176.554 177.688 -1.134 RESID 383 (I): CA 62.277 62.277 62.884 -0.607 RESID 383 (I): CB 38.519 38.519 38.347 0.172 RESID 383 (I): H 7.614 7.614 7.596 0.018 RESID 384 (K): N 122.252 122.252 119.553 2.699 RESID 384 (K): HA 4.197 4.197 4.232 -0.035 RESID 384 (K): C 176.520 176.520 176.441 0.079 RESID 384 (K): CA 57.090 57.090 57.487 -0.397 RESID 384 (K): CB 33.078 33.078 33.150 -0.072 RESID 384 (K): H 7.878 7.878 8.300 -0.422 RESID 385 (K): N 120.582 120.582 119.405 1.177 RESID 385 (K): HA 4.256 4.256 4.459 -0.203 RESID 385 (K): C 176.066 176.066 175.241 0.825 RESID 385 (K): CA 56.639 56.639 55.198 1.441 RESID 385 (K): CB 33.319 33.319 34.057 -0.738 RESID 385 (K): H 7.928 7.928 7.516 0.412 RESID 386 (K): N 122.326 122.326 124.759 -2.433 RESID 386 (K): HA 4.248 4.248 4.454 -0.206 RESID 386 (K): C 175.298 175.298 176.295 -0.997 RESID 386 (K): CA 56.839 56.839 55.321 1.518 RESID 386 (K): CB 33.303 33.303 32.811 0.492 RESID 386 (K): H 8.082 8.082 8.543 -0.461 N HA C CA CB H RESID -2 (M): -5.518 -0.091 0.307 0.314 0.978 0.066 RESID -1 (A): 0.229 0.106 1.240 0.524 1.340 0.573 RESID 313 (R): -0.427 0.149 -1.019 -1.613 0.284 -0.551 RESID 314 (Q): 3.341 -0.069 -1.702 -1.131 1.330 -0.083 RESID 315 (K): -1.112 0.179 -1.846 -2.124 0.723 0.375 RESID 316 (Y): 0.199 -0.094 -1.906 -2.061 0.809 0.226 RESID 317 (A): 2.783 0.235 -0.273 -1.094 0.606 -0.316 RESID 318 (E): -0.958 -0.031 -0.600 0.069 -0.001 0.527 RESID 319 (E): -0.801 0.082 -0.465 0.071 0.045 -0.178 RESID 320 (E): 0.097 -0.059 -0.538 0.616 -0.057 -0.223 RESID 321 (L): -2.587 0.252 0.096 -0.482 -0.065 -0.440 RESID 322 (E): 1.189 0.130 0.192 -0.124 -0.271 -0.096 RESID 323 (Q): -1.679 -0.035 0.512 0.664 0.140 -0.314 RESID 324 (V): 4.677 0.009 -0.280 0.621 0.295 -0.655 RESID 325 (R): -0.231 -0.186 -0.228 1.312 0.425 0.385 RESID 326 (E): -1.890 -0.035 -0.388 0.768 0.146 -0.535 RESID 327 (A): -0.374 -0.059 1.090 0.367 -0.534 -0.435 RESID 328 (L): -0.479 0.063 0.374 0.294 0.713 0.458 RESID 329 (R): 1.804 -0.323 0.425 0.414 0.277 0.128 RESID 330 (K): -0.876 -0.086 0.455 0.830 0.538 -0.361 RESID 331 (A): 1.142 -0.083 -0.806 -0.012 -0.393 0.060 RESID 332 (E): -0.761 -0.620 -1.110 0.153 -0.401 0.133 RESID 333 (K): -1.280 -0.050 0.807 -0.398 0.165 -0.578 RESID 334 (E): -0.166 -0.047 0.326 -0.325 -0.479 -0.058 RESID 335 (L): 0.125 -0.137 -0.142 -0.074 -0.190 0.021 RESID 336 (E): -2.017 -0.251 -0.897 -0.474 0.640 -0.683 RESID 337 (S): -2.143 -0.005 -0.001 -1.228 0.292 -0.193 RESID 338 (H): -1.117 -0.037 -2.726 -3.118 -2.152 -0.485 RESID 339 (S): -0.975 -0.160 -0.431 -0.730 0.902 -0.723 RESID 340 (S): -1.500 0.395 -0.245 -1.336 1.071 0.135 RESID 341 (W): 2.174 -0.099 -0.195 -0.271 -1.383 0.756 RESID 342 (Y): 3.265 0.126 -0.757 -1.423 3.182 -0.528 RESID 343 (A): -2.744 ----- ----- 1.485 -1.552 -0.577 RESID 344 (P): ----- -0.258 0.173 2.870 -1.240 ----- RESID 345 (E): -2.941 0.026 -0.182 0.098 0.044 -0.226 RESID 346 (A): -0.897 -0.081 -0.201 0.370 0.580 -0.471 RESID 347 (L): -1.510 -0.275 0.981 0.077 -0.129 -0.182 RESID 348 (Q): -0.759 -0.031 -0.143 0.418 0.068 -0.013 RESID 349 (K): -0.905 -0.023 -0.145 0.590 0.043 -0.591 RESID 350 (W): -1.261 -0.065 1.040 0.778 -0.100 -0.164 RESID 351 (L): 0.049 0.977 -0.155 1.880 0.600 0.761 RESID 352 (Q): -3.133 -0.106 0.312 1.095 0.283 -0.089 RESID 353 (L): 1.277 0.051 -0.408 -0.025 0.694 -0.222 RESID 354 (T): -3.205 ----- -0.513 -0.584 0.628 0.215 RESID 355 (H): -1.719 ----- ----- -0.851 3.060 -0.595 RESID 356 (E): ----- 0.159 -0.035 0.423 -0.402 ----- RESID 357 (V): -0.170 -0.315 -0.801 0.383 0.091 0.073 RESID 358 (E): -0.886 -0.128 -0.739 0.426 0.210 -0.595 RESID 359 (V): -2.866 -0.265 -2.110 0.427 0.465 -0.084 RESID 360 (Q): -1.484 0.222 0.238 0.490 0.120 -0.107 RESID 361 (Y): 1.792 -0.050 -0.605 -0.138 -0.027 0.079 RESID 362 (Y): -1.865 -0.035 0.435 1.224 0.181 -0.164 RESID 363 (N): -0.429 0.694 1.021 0.382 0.232 0.577 RESID 364 (I): 0.619 -0.028 0.627 0.779 0.551 0.239 RESID 365 (K): 1.473 0.035 0.685 -0.517 -0.714 -0.349 RESID 366 (K): -0.662 ----- ----- -0.247 -0.312 -0.209 RESID 367 (Q): ----- 0.105 0.148 0.388 0.828 ----- RESID 368 (N): -1.863 0.045 -0.155 0.100 0.460 0.162 RESID 369 (A): 0.503 0.011 -0.230 0.200 -0.358 -0.442 RESID 370 (E): -0.612 -0.004 -0.629 0.077 -0.099 -0.031 RESID 371 (K): -1.131 -0.030 -0.547 0.870 0.096 0.051 RESID 372 (Q): -2.592 0.011 -0.139 -0.817 -0.258 -0.549 RESID 373 (L): -0.126 0.099 -0.472 0.196 0.285 -0.504 RESID 374 (L): -1.282 0.093 0.800 -0.408 0.721 -0.099 RESID 375 (V): 2.889 -0.057 0.244 -0.621 1.642 -0.165 RESID 376 (A): -0.286 0.099 0.268 -0.985 -0.080 -0.298 RESID 377 (K): -0.396 0.063 -0.746 -0.586 0.604 -0.322 RESID 378 (E): 1.650 -0.016 -0.658 -0.598 0.551 0.178 RESID 379 (G): -0.255 ----- -0.832 -0.294 ----- 0.113 RESID 380 (A): -1.091 0.077 -0.539 -0.745 0.232 -0.545 RESID 381 (E): -0.193 0.017 -1.024 -0.487 0.131 0.013 RESID 382 (K): -0.525 -0.098 -0.516 0.278 0.434 0.173 RESID 383 (I): 2.288 ----- -1.134 -0.607 0.172 0.018 RESID 384 (K): 2.699 -0.035 0.079 -0.397 -0.072 -0.422 RESID 385 (K): 1.177 -0.203 0.825 1.441 -0.738 0.412 RESID 386 (K): -2.433 -0.206 -0.997 1.518 0.492 -0.461 DATA CS_STAT_INFO N RMS: 1.812 ppm Count: 73 Average Difference: 0.406 +/- 1.778 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 73 Average Difference: 0.001 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 74 Average Difference: 0.233 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 77 Average Difference: 0.004 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 76 Average Difference: -0.230 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 73 Average Difference: 0.123 +/- 0.360 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.828 -0.197 RESID -3 (H): C 174.845 174.845 174.702 0.143 RESID -3 (H): CA 56.103 56.103 55.262 0.841 RESID -3 (H): CB 29.948 29.948 30.827 -0.879 RESID -2 (M): N 121.300 121.300 123.507 -2.207 RESID -2 (M): HA 4.386 4.386 4.517 -0.131 RESID -2 (M): C 175.874 175.874 175.264 0.610 RESID -2 (M): CA 55.898 55.898 54.634 1.264 RESID -2 (M): CB 33.203 33.203 34.026 -0.823 RESID -2 (M): H 8.297 8.297 8.548 -0.251 RESID -1 (A): N 124.904 124.904 128.534 -3.630 RESID -1 (A): HA 4.285 4.285 4.515 -0.230 RESID -1 (A): C 177.793 177.793 176.171 1.622 RESID -1 (A): CA 53.001 53.001 52.103 0.897 RESID -1 (A): CB 19.357 19.357 19.406 -0.049 RESID -1 (A): H 8.311 8.311 8.376 -0.065 RESID 313 (R): N 121.930 121.930 123.085 -1.155 RESID 313 (R): HA 4.244 4.244 4.233 0.011 RESID 313 (R): C 176.677 176.677 177.658 -0.981 RESID 313 (R): CA 57.250 57.250 58.777 -1.527 RESID 313 (R): CB 30.578 30.578 30.267 0.311 RESID 313 (R): H 8.234 8.234 8.624 -0.390 RESID 314 (Q): N 120.172 120.172 118.107 2.065 RESID 314 (Q): HA 4.149 4.149 4.170 -0.021 RESID 314 (Q): C 176.188 176.188 178.125 -1.937 RESID 314 (Q): CA 57.285 57.285 58.645 -1.360 RESID 314 (Q): CB 29.197 29.197 27.832 1.365 RESID 314 (Q): H 8.194 8.194 7.641 0.553 RESID 315 (K): N 120.875 120.875 121.890 -1.015 RESID 315 (K): HA 4.176 4.176 4.042 0.134 RESID 315 (K): C 176.868 176.868 178.656 -1.788 RESID 315 (K): CA 57.175 57.175 59.719 -2.544 RESID 315 (K): CB 32.980 32.980 32.133 0.847 RESID 315 (K): H 8.041 8.041 7.544 0.497 RESID 316 (Y): N 119.630 119.630 118.983 0.647 RESID 316 (Y): HA 4.488 4.488 4.156 0.332 RESID 316 (Y): C 176.607 176.607 178.244 -1.637 RESID 316 (Y): CA 58.849 58.849 61.804 -2.955 RESID 316 (Y): CB 38.701 38.701 37.966 0.735 RESID 316 (Y): H 8.051 8.051 8.015 0.036 RESID 317 (A): N 123.747 123.747 120.732 3.015 RESID 317 (A): HA 4.196 4.196 3.983 0.213 RESID 317 (A): C 179.032 179.032 179.519 -0.487 RESID 317 (A): CA 54.309 54.309 55.433 -1.124 RESID 317 (A): CB 18.668 18.668 18.013 0.655 RESID 317 (A): H 8.319 8.319 8.798 -0.479 RESID 318 (E): N 118.341 118.341 119.218 -0.877 RESID 318 (E): HA 3.965 3.965 4.000 -0.035 RESID 318 (E): C 178.247 178.247 178.966 -0.719 RESID 318 (E): CA 59.706 59.706 59.679 0.027 RESID 318 (E): CB 29.592 29.592 29.642 -0.050 RESID 318 (E): H 8.581 8.581 8.149 0.431 RESID 319 (E): N 118.808 118.808 118.836 -0.028 RESID 319 (E): HA 4.060 4.060 4.014 0.046 RESID 319 (E): C 178.875 178.875 179.473 -0.598 RESID 319 (E): CA 59.681 59.681 59.142 0.539 RESID 319 (E): CB 29.673 29.673 29.005 0.668 RESID 319 (E): H 8.301 8.301 8.519 -0.218 RESID 320 (E): N 119.996 119.996 120.385 -0.389 RESID 320 (E): HA 4.040 4.040 4.115 -0.075 RESID 320 (E): C 178.509 178.509 179.043 -0.534 RESID 320 (E): CA 59.528 59.528 58.712 0.816 RESID 320 (E): CB 29.564 29.564 29.315 0.249 RESID 320 (E): H 8.144 8.144 8.267 -0.123 RESID 321 (L): N 119.147 119.147 121.281 -2.134 RESID 321 (L): HA 4.115 4.115 3.875 0.240 RESID 321 (L): C 178.683 178.683 178.638 0.045 RESID 321 (L): CA 57.986 57.986 58.452 -0.466 RESID 321 (L): CB 41.942 41.942 42.091 -0.149 RESID 321 (L): H 8.018 8.018 8.647 -0.629 RESID 322 (E): N 119.055 119.055 118.505 0.550 RESID 322 (E): HA 4.040 4.040 3.897 0.143 RESID 322 (E): C 179.032 179.032 178.590 0.442 RESID 322 (E): CA 59.595 59.595 59.623 -0.028 RESID 322 (E): CB 29.122 29.122 29.726 -0.604 RESID 322 (E): H 8.082 8.082 8.198 -0.116 RESID 323 (Q): N 118.092 118.092 119.492 -1.400 RESID 323 (Q): HA 4.047 4.047 4.073 -0.026 RESID 323 (Q): C 179.154 179.154 178.581 0.573 RESID 323 (Q): CA 59.318 59.318 58.729 0.589 RESID 323 (Q): CB 28.449 28.449 28.329 0.120 RESID 323 (Q): H 7.841 7.841 8.077 -0.236 RESID 324 (V): N 121.608 121.608 118.384 3.224 RESID 324 (V): HA 3.625 3.625 3.633 -0.008 RESID 324 (V): C 177.497 177.497 177.619 -0.122 RESID 324 (V): CA 66.727 66.727 66.720 0.007 RESID 324 (V): CB 31.670 31.670 31.103 0.567 RESID 324 (V): H 7.997 7.997 8.687 -0.690 RESID 325 (R): N 119.044 119.044 119.405 -0.361 RESID 325 (R): HA 3.904 3.904 3.999 -0.095 RESID 325 (R): C 178.317 178.317 178.468 -0.151 RESID 325 (R): CA 60.599 60.599 59.497 1.102 RESID 325 (R): CB 30.212 30.212 29.675 0.537 RESID 325 (R): H 8.372 8.372 7.819 0.553 RESID 326 (E): N 118.063 118.063 120.346 -2.283 RESID 326 (E): HA 4.094 4.094 4.087 0.007 RESID 326 (E): C 178.613 178.613 178.978 -0.365 RESID 326 (E): CA 59.313 59.313 58.924 0.389 RESID 326 (E): CB 29.274 29.274 29.097 0.177 RESID 326 (E): H 8.076 8.076 8.575 -0.499 RESID 327 (A): N 123.324 123.324 123.195 0.129 RESID 327 (A): HA 4.090 4.090 4.109 -0.019 RESID 327 (A): C 180.969 180.969 180.031 0.938 RESID 327 (A): CA 55.584 55.584 55.237 0.347 RESID 327 (A): CB 17.696 17.696 18.243 -0.547 RESID 327 (A): H 8.004 8.004 8.606 -0.602 RESID 328 (L): N 119.249 119.249 119.531 -0.282 RESID 328 (L): HA 4.135 4.135 4.104 0.031 RESID 328 (L): C 179.643 179.643 179.309 0.334 RESID 328 (L): CA 58.193 58.193 57.792 0.401 RESID 328 (L): CB 41.725 41.725 40.990 0.735 RESID 328 (L): H 8.553 8.553 8.085 0.468 RESID 329 (R): N 120.249 120.249 118.525 1.724 RESID 329 (R): HA 4.121 4.121 4.162 -0.041 RESID 329 (R): C 179.503 179.503 178.773 0.730 RESID 329 (R): CA 59.723 59.723 59.955 -0.232 RESID 329 (R): CB 30.282 30.282 30.009 0.273 RESID 329 (R): H 8.279 8.279 8.134 0.145 RESID 330 (K): N 119.850 119.850 120.852 -1.002 RESID 330 (K): HA 3.953 3.953 4.092 -0.139 RESID 330 (K): C 179.032 179.032 178.539 0.493 RESID 330 (K): CA 59.822 59.822 58.786 1.036 RESID 330 (K): CB 32.437 32.437 31.924 0.513 RESID 330 (K): H 8.084 8.084 8.538 -0.454 RESID 331 (A): N 122.296 122.296 121.572 0.724 RESID 331 (A): HA 4.072 4.072 4.161 -0.089 RESID 331 (A): C 179.276 179.276 180.060 -0.784 RESID 331 (A): CA 55.218 55.218 55.249 -0.031 RESID 331 (A): CB 17.969 17.969 18.395 -0.426 RESID 331 (A): H 8.156 8.156 8.118 0.038 RESID 332 (E): N 118.063 118.063 118.932 -0.869 RESID 332 (E): HA 3.527 3.527 4.199 -0.672 RESID 332 (E): C 178.142 178.142 179.008 -0.866 RESID 332 (E): CA 59.750 59.750 59.490 0.260 RESID 332 (E): CB 29.014 29.014 29.576 -0.562 RESID 332 (E): H 8.311 8.311 8.264 0.047 RESID 333 (K): N 117.403 117.403 119.967 -2.564 RESID 333 (K): HA 4.006 4.006 4.271 -0.265 RESID 333 (K): C 179.660 179.660 178.924 0.736 RESID 333 (K): CA 58.480 58.480 58.783 -0.303 RESID 333 (K): CB 31.946 31.946 32.209 -0.263 RESID 333 (K): H 7.694 7.694 8.182 -0.488 RESID 334 (E): N 120.483 120.483 120.786 -0.303 RESID 334 (E): HA 4.050 4.050 4.088 -0.038 RESID 334 (E): C 179.102 179.102 178.672 0.430 RESID 334 (E): CA 59.175 59.175 59.295 -0.120 RESID 334 (E): CB 29.152 29.152 29.143 0.009 RESID 334 (E): H 7.911 7.911 8.062 -0.151 RESID 335 (L): N 120.905 120.905 120.949 -0.044 RESID 335 (L): HA 3.902 3.902 4.133 -0.231 RESID 335 (L): C 179.311 179.311 178.874 0.437 RESID 335 (L): CA 58.231 58.231 58.576 -0.345 RESID 335 (L): CB 41.680 41.680 41.854 -0.174 RESID 335 (L): H 8.179 8.179 8.133 0.046 RESID 336 (E): N 117.321 117.321 118.415 -1.094 RESID 336 (E): HA 3.909 3.909 4.229 -0.320 RESID 336 (E): C 178.369 178.369 179.960 -1.591 RESID 336 (E): CA 58.703 58.703 58.989 -0.286 RESID 336 (E): CB 29.667 29.667 29.076 0.591 RESID 336 (E): H 8.133 8.133 8.647 -0.514 RESID 337 (S): N 112.613 112.613 117.303 -4.690 RESID 337 (S): HA 4.247 4.247 4.213 0.034 RESID 337 (S): C 174.792 174.792 176.623 -1.831 RESID 337 (S): CA 59.939 59.939 62.156 -2.216 RESID 337 (S): CB 63.686 63.686 63.113 0.573 RESID 337 (S): H 7.784 7.784 8.506 -0.722 RESID 338 (H): N 118.649 118.649 121.045 -2.396 RESID 338 (H): HA 4.672 4.672 4.783 -0.111 RESID 338 (H): C 174.827 174.827 176.948 -2.121 RESID 338 (H): CA 55.514 55.514 57.449 -1.935 RESID 338 (H): CB 28.796 28.796 30.471 -1.675 RESID 338 (H): H 7.827 7.827 8.629 -0.802 RESID 339 (S): N 115.440 115.440 116.952 -1.512 RESID 339 (S): HA 4.269 4.269 4.240 0.029 RESID 339 (S): C 175.159 175.159 175.903 -0.744 RESID 339 (S): CA 60.454 60.454 60.567 -0.113 RESID 339 (S): CB 63.508 63.508 62.158 1.349 RESID 339 (S): H 7.950 7.950 8.304 -0.354 RESID 340 (S): N 115.411 115.411 116.839 -1.428 RESID 340 (S): HA 4.334 4.334 4.062 0.272 RESID 340 (S): C 174.531 174.531 175.200 -0.669 RESID 340 (S): CA 59.460 59.460 60.679 -1.219 RESID 340 (S): CB 63.644 63.644 63.017 0.627 RESID 340 (S): H 8.110 8.110 7.934 0.176 RESID 341 (W): N 121.124 121.124 121.648 -0.524 RESID 341 (W): HA 4.520 4.520 4.400 0.120 RESID 341 (W): C 175.473 175.473 174.870 0.603 RESID 341 (W): CA 57.359 57.359 57.559 -0.200 RESID 341 (W): CB 29.552 29.552 31.973 -2.421 RESID 341 (W): H 7.937 7.937 7.569 0.368 RESID 342 (Y): N 118.854 118.854 114.928 3.926 RESID 342 (Y): HA 4.485 4.485 3.929 0.556 RESID 342 (Y): C 174.565 174.565 174.032 0.533 RESID 342 (Y): CA 57.243 57.243 58.142 -0.899 RESID 342 (Y): CB 39.528 39.528 36.149 3.379 RESID 342 (Y): H 7.490 7.490 7.818 -0.328 RESID 343 (A): N 125.050 125.050 127.635 -2.585 RESID 343 (A): CA 51.389 51.389 50.041 1.349 RESID 343 (A): CB 18.275 18.275 19.961 -1.686 RESID 343 (A): H 7.910 7.910 8.254 -0.344 RESID 344 (P): HA 4.225 4.225 4.487 -0.262 RESID 344 (P): C 178.317 178.317 177.738 0.579 RESID 344 (P): CA 65.458 65.458 62.465 2.993 RESID 344 (P): CB 31.514 31.514 32.647 -1.133 RESID 345 (E): N 117.213 117.213 118.740 -1.527 RESID 345 (E): HA 4.029 4.029 3.975 0.054 RESID 345 (E): C 178.177 178.177 178.564 -0.387 RESID 345 (E): CA 59.744 59.744 59.684 0.060 RESID 345 (E): CB 29.133 29.133 29.071 0.062 RESID 345 (E): H 8.846 8.846 8.725 0.121 RESID 346 (A): N 121.754 121.754 121.774 -0.020 RESID 346 (A): HA 4.094 4.094 4.182 -0.088 RESID 346 (A): C 179.398 179.398 179.714 -0.316 RESID 346 (A): CA 55.146 55.146 54.947 0.199 RESID 346 (A): CB 18.576 18.576 17.801 0.775 RESID 346 (A): H 7.827 7.827 8.557 -0.730 RESID 347 (L): N 118.180 118.180 119.341 -1.161 RESID 347 (L): HA 3.782 3.782 4.239 -0.457 RESID 347 (L): C 179.468 179.468 178.738 0.730 RESID 347 (L): CA 58.163 58.163 58.014 0.149 RESID 347 (L): CB 41.915 41.915 41.983 -0.067 RESID 347 (L): H 7.712 7.712 7.773 -0.061 RESID 348 (Q): N 118.557 118.557 119.462 -0.905 RESID 348 (Q): HA 3.933 3.933 3.971 -0.038 RESID 348 (Q): C 178.596 178.596 178.826 -0.230 RESID 348 (Q): CA 59.698 59.698 59.349 0.349 RESID 348 (Q): CB 28.615 28.615 28.601 0.014 RESID 348 (Q): H 8.080 8.080 8.100 -0.020 RESID 349 (K): N 118.707 118.707 119.084 -0.377 RESID 349 (K): HA 4.062 4.062 4.212 -0.150 RESID 349 (K): C 178.299 178.299 178.773 -0.474 RESID 349 (K): CA 59.581 59.581 58.585 0.996 RESID 349 (K): CB 32.100 32.100 32.116 -0.016 RESID 349 (K): H 7.893 7.893 8.583 -0.690 RESID 350 (W): N 120.963 120.963 122.835 -1.872 RESID 350 (W): HA 4.210 4.210 4.308 -0.098 RESID 350 (W): C 179.084 179.084 177.900 1.184 RESID 350 (W): CA 61.477 61.477 60.817 0.660 RESID 350 (W): CB 29.157 29.157 29.291 -0.134 RESID 350 (W): H 8.231 8.231 8.460 -0.229 RESID 351 (L): N 120.875 120.875 120.897 -0.022 RESID 351 (L): HA 4.144 4.144 3.177 0.967 RESID 351 (L): C 178.509 178.509 178.440 0.069 RESID 351 (L): CA 58.257 58.257 56.398 1.859 RESID 351 (L): CB 41.861 41.861 41.563 0.298 RESID 351 (L): H 8.788 8.788 8.065 0.723 RESID 352 (Q): N 116.803 116.803 120.024 -3.221 RESID 352 (Q): HA 3.964 3.964 3.950 0.014 RESID 352 (Q): C 178.561 178.561 178.235 0.326 RESID 352 (Q): CA 59.567 59.567 59.232 0.335 RESID 352 (Q): CB 28.446 28.446 28.639 -0.193 RESID 352 (Q): H 8.041 8.041 8.141 -0.100 RESID 353 (L): N 121.080 121.080 119.961 1.119 RESID 353 (L): HA 4.051 4.051 4.036 0.015 RESID 353 (L): C 178.666 178.666 179.271 -0.605 RESID 353 (L): CA 58.389 58.389 58.396 -0.007 RESID 353 (L): CB 42.170 42.170 41.483 0.687 RESID 353 (L): H 8.344 8.344 8.419 -0.075 RESID 354 (T): N 111.749 111.749 115.163 -3.414 RESID 354 (T): C 175.857 175.857 176.558 -0.701 RESID 354 (T): CA 66.706 66.706 67.122 -0.416 RESID 354 (T): CB 68.681 68.681 67.912 0.769 RESID 354 (T): H 8.188 8.188 7.944 0.244 RESID 355 (H): N 119.352 119.352 121.319 -1.967 RESID 355 (H): CA 59.217 59.217 60.345 -1.128 RESID 355 (H): CB 33.204 33.204 30.065 3.139 RESID 355 (H): H 7.928 7.928 8.600 -0.672 RESID 356 (E): HA 3.924 3.924 3.796 0.128 RESID 356 (E): C 179.154 179.154 179.185 -0.031 RESID 356 (E): CA 59.734 59.734 59.109 0.625 RESID 356 (E): CB 29.227 29.227 29.569 -0.342 RESID 357 (V): N 119.311 119.311 119.995 -0.684 RESID 357 (V): HA 3.516 3.516 3.801 -0.285 RESID 357 (V): C 177.479 177.479 178.207 -0.728 RESID 357 (V): CA 66.803 66.803 66.554 0.249 RESID 357 (V): CB 31.536 31.536 31.419 0.117 RESID 357 (V): H 8.201 8.201 8.295 -0.094 RESID 358 (E): N 119.674 119.674 120.294 -0.620 RESID 358 (E): HA 4.040 4.040 4.147 -0.107 RESID 358 (E): C 178.892 178.892 179.677 -0.785 RESID 358 (E): CA 60.171 60.171 59.717 0.454 RESID 358 (E): CB 29.422 29.422 29.334 0.088 RESID 358 (E): H 7.975 7.975 8.648 -0.673 RESID 359 (V): N 118.356 118.356 121.020 -2.664 RESID 359 (V): HA 3.631 3.631 4.043 -0.412 RESID 359 (V): C 176.031 176.031 178.268 -2.237 RESID 359 (V): CA 66.749 66.749 65.621 1.129 RESID 359 (V): CB 32.069 32.069 30.876 1.193 RESID 359 (V): H 8.071 8.071 8.265 -0.194 RESID 360 (Q): N 119.015 119.015 120.789 -1.774 RESID 360 (Q): HA 4.127 4.127 3.882 0.245 RESID 360 (Q): C 178.369 178.369 178.230 0.139 RESID 360 (Q): CA 59.037 59.037 58.616 0.421 RESID 360 (Q): CB 28.209 28.209 28.074 0.135 RESID 360 (Q): H 8.073 8.073 8.227 -0.154 RESID 361 (Y): N 120.172 120.172 118.788 1.384 RESID 361 (Y): HA 4.083 4.083 4.129 -0.046 RESID 361 (Y): C 177.200 177.200 177.963 -0.763 RESID 361 (Y): CA 61.748 61.748 62.021 -0.273 RESID 361 (Y): CB 38.352 38.352 38.209 0.143 RESID 361 (Y): H 8.723 8.723 8.549 0.174 RESID 362 (Y): N 118.707 118.707 120.711 -2.004 RESID 362 (Y): HA 3.973 3.973 4.017 -0.044 RESID 362 (Y): C 177.723 177.723 177.395 0.328 RESID 362 (Y): CA 62.004 62.004 61.039 0.965 RESID 362 (Y): CB 37.937 37.937 37.581 0.356 RESID 362 (Y): H 8.421 8.421 8.467 -0.046 RESID 363 (N): N 117.671 117.671 118.405 -0.734 RESID 363 (N): HA 4.353 4.353 3.795 0.558 RESID 363 (N): C 177.880 177.880 177.387 0.493 RESID 363 (N): CA 56.777 56.777 55.407 1.370 RESID 363 (N): CB 38.580 38.580 37.875 0.705 RESID 363 (N): H 8.305 8.305 7.682 0.623 RESID 364 (I): N 121.461 121.461 120.448 1.013 RESID 364 (I): HA 3.699 3.699 3.712 -0.013 RESID 364 (I): C 178.194 178.194 177.602 0.592 RESID 364 (I): CA 65.098 65.098 64.353 0.745 RESID 364 (I): CB 38.100 38.100 37.629 0.471 RESID 364 (I): H 8.201 8.201 7.937 0.264 RESID 365 (K): N 120.861 120.861 119.031 1.830 RESID 365 (K): HA 4.076 4.076 4.069 0.007 RESID 365 (K): C 179.433 179.433 178.722 0.711 RESID 365 (K): CA 59.315 59.315 59.670 -0.355 RESID 365 (K): CB 31.752 31.752 32.446 -0.693 RESID 365 (K): H 8.103 8.103 8.603 -0.500 RESID 366 (K): N 120.289 120.289 121.110 -0.821 RESID 366 (K): CA 59.630 59.630 59.870 -0.240 RESID 366 (K): CB 32.281 32.281 32.574 -0.293 RESID 366 (K): H 8.297 8.297 8.439 -0.142 RESID 367 (Q): HA 4.083 4.083 3.995 0.088 RESID 367 (Q): C 178.509 178.509 178.358 0.151 RESID 367 (Q): CA 59.022 59.022 58.689 0.333 RESID 367 (Q): CB 28.992 28.992 28.181 0.811 RESID 368 (N): N 117.931 117.931 119.840 -1.909 RESID 368 (N): HA 4.454 4.454 4.422 0.032 RESID 368 (N): C 177.078 177.078 177.310 -0.232 RESID 368 (N): CA 56.001 56.001 55.923 0.077 RESID 368 (N): CB 38.648 38.648 38.219 0.429 RESID 368 (N): H 8.289 8.289 8.053 0.236 RESID 369 (A): N 123.439 123.439 122.828 0.611 RESID 369 (A): HA 4.105 4.105 4.134 -0.029 RESID 369 (A): C 179.800 179.800 179.929 -0.129 RESID 369 (A): CA 55.326 55.326 55.063 0.263 RESID 369 (A): CB 18.150 18.150 18.580 -0.430 RESID 369 (A): H 8.132 8.132 8.594 -0.462 RESID 370 (E): N 117.931 117.931 118.511 -0.580 RESID 370 (E): HA 3.942 3.942 3.959 -0.017 RESID 370 (E): C 178.561 178.561 179.190 -0.629 RESID 370 (E): CA 59.533 59.533 59.425 0.108 RESID 370 (E): CB 29.500 29.500 29.622 -0.122 RESID 370 (E): H 8.262 8.262 8.287 -0.025 RESID 371 (K): N 118.722 118.722 119.882 -1.160 RESID 371 (K): HA 4.013 4.013 4.050 -0.037 RESID 371 (K): C 178.215 178.215 178.764 -0.549 RESID 371 (K): CA 59.569 59.569 58.671 0.898 RESID 371 (K): CB 32.353 32.353 32.223 0.130 RESID 371 (K): H 7.974 7.974 7.977 -0.003 RESID 372 (Q): N 117.052 117.052 119.656 -2.604 RESID 372 (Q): HA 4.007 4.007 4.000 0.007 RESID 372 (Q): C 178.317 178.317 178.445 -0.128 RESID 372 (Q): CA 58.653 58.653 59.475 -0.822 RESID 372 (Q): CB 28.578 28.578 28.841 -0.264 RESID 372 (Q): H 7.924 7.924 8.265 -0.341 RESID 373 (L): N 120.216 120.216 120.246 -0.030 RESID 373 (L): HA 4.124 4.124 4.030 0.094 RESID 373 (L): C 178.578 178.578 179.199 -0.621 RESID 373 (L): CA 57.866 57.866 57.603 0.263 RESID 373 (L): CB 41.984 41.984 41.699 0.285 RESID 373 (L): H 7.897 7.897 8.398 -0.500 RESID 374 (L): N 119.894 119.894 121.257 -1.363 RESID 374 (L): HA 4.098 4.098 4.034 0.064 RESID 374 (L): C 179.137 179.137 178.965 0.172 RESID 374 (L): CA 57.895 57.895 58.271 -0.376 RESID 374 (L): CB 41.937 41.937 40.907 1.030 RESID 374 (L): H 7.900 7.900 8.034 -0.134 RESID 375 (V): N 118.561 118.561 115.942 2.619 RESID 375 (V): HA 3.770 3.770 3.891 -0.121 RESID 375 (V): C 178.282 178.282 177.747 0.535 RESID 375 (V): CA 65.307 65.307 65.372 -0.065 RESID 375 (V): CB 32.139 32.139 30.681 1.458 RESID 375 (V): H 7.959 7.959 8.017 -0.058 RESID 376 (A): N 123.776 123.776 123.224 0.552 RESID 376 (A): HA 4.166 4.166 4.073 0.093 RESID 376 (A): C 179.625 179.625 179.323 0.302 RESID 376 (A): CA 54.406 54.406 55.311 -0.905 RESID 376 (A): CB 18.263 18.263 18.164 0.099 RESID 376 (A): H 7.973 7.973 8.120 -0.147 RESID 377 (K): N 119.235 119.235 119.538 -0.303 RESID 377 (K): HA 4.083 4.083 3.999 0.084 RESID 377 (K): C 178.212 178.212 178.914 -0.702 RESID 377 (K): CA 58.831 58.831 59.421 -0.590 RESID 377 (K): CB 32.840 32.840 32.245 0.595 RESID 377 (K): H 8.234 8.234 8.530 -0.296 RESID 378 (E): N 119.513 119.513 118.218 1.295 RESID 378 (E): HA 4.127 4.127 4.041 0.086 RESID 378 (E): C 178.578 178.578 179.116 -0.538 RESID 378 (E): CA 58.543 58.543 59.228 -0.685 RESID 378 (E): CB 29.736 29.736 29.435 0.301 RESID 378 (E): H 8.307 8.307 8.152 0.155 RESID 379 (G): N 107.427 107.427 107.331 0.096 RESID 379 (G): C 175.176 175.176 175.872 -0.696 RESID 379 (G): CA 46.613 46.613 46.916 -0.303 RESID 379 (G): H 8.275 8.275 8.204 0.071 RESID 380 (A): N 123.205 123.205 124.275 -1.070 RESID 380 (A): HA 4.162 4.162 4.080 0.082 RESID 380 (A): C 179.154 179.154 179.586 -0.432 RESID 380 (A): CA 54.232 54.232 54.892 -0.660 RESID 380 (A): CB 18.668 18.668 18.456 0.212 RESID 380 (A): H 8.007 8.007 8.407 -0.400 RESID 381 (E): N 117.360 117.360 117.488 -0.128 RESID 381 (E): HA 4.099 4.099 4.111 -0.012 RESID 381 (E): C 177.811 177.811 179.027 -1.216 RESID 381 (E): CA 58.259 58.259 58.405 -0.146 RESID 381 (E): CB 29.785 29.785 29.593 0.192 RESID 381 (E): H 8.169 8.169 8.064 0.105 RESID 382 (K): N 118.942 118.942 117.869 1.073 RESID 382 (K): HA 4.075 4.075 4.252 -0.177 RESID 382 (K): C 177.619 177.619 177.902 -0.283 RESID 382 (K): CA 58.343 58.343 57.807 0.536 RESID 382 (K): CB 32.809 32.809 32.482 0.327 RESID 382 (K): H 7.924 7.924 7.883 0.041 RESID 383 (I): N 117.682 117.682 113.168 4.514 RESID 383 (I): C 176.554 176.554 177.020 -0.466 RESID 383 (I): CA 62.277 62.277 62.808 -0.531 RESID 383 (I): CB 38.519 38.519 39.020 -0.501 RESID 383 (I): H 7.614 7.614 7.430 0.184 RESID 384 (K): N 122.252 122.252 117.941 4.311 RESID 384 (K): HA 4.197 4.197 4.422 -0.225 RESID 384 (K): C 176.520 176.520 176.338 0.182 RESID 384 (K): CA 57.090 57.090 57.028 0.062 RESID 384 (K): CB 33.078 33.078 33.496 -0.418 RESID 384 (K): H 7.878 7.878 8.279 -0.401 RESID 385 (K): N 120.582 120.582 118.348 2.234 RESID 385 (K): HA 4.256 4.256 4.375 -0.119 RESID 385 (K): C 176.066 176.066 175.205 0.861 RESID 385 (K): CA 56.639 56.639 55.973 0.666 RESID 385 (K): CB 33.319 33.319 32.629 0.690 RESID 385 (K): H 7.928 7.928 7.567 0.361 RESID 386 (K): N 122.326 122.326 121.064 1.262 RESID 386 (K): HA 4.248 4.248 4.429 -0.181 RESID 386 (K): C 175.298 175.298 175.341 -0.043 RESID 386 (K): CA 56.839 56.839 56.309 0.529 RESID 386 (K): CB 33.303 33.303 32.892 0.411 RESID 386 (K): H 8.082 8.082 7.823 0.259 N HA C CA CB H RESID -2 (M): -2.207 -0.131 0.610 1.264 -0.823 -0.251 RESID -1 (A): -3.630 -0.230 1.622 0.897 -0.049 -0.065 RESID 313 (R): -1.155 0.011 -0.981 -1.527 0.311 -0.390 RESID 314 (Q): 2.065 -0.021 -1.937 -1.360 1.365 0.553 RESID 315 (K): -1.015 0.134 -1.788 -2.544 0.847 0.497 RESID 316 (Y): 0.647 0.332 -1.637 -2.955 0.735 0.036 RESID 317 (A): 3.015 0.213 -0.487 -1.124 0.655 -0.479 RESID 318 (E): -0.877 -0.035 -0.719 0.027 -0.050 0.431 RESID 319 (E): -0.028 0.046 -0.598 0.539 0.668 -0.218 RESID 320 (E): -0.389 -0.075 -0.534 0.816 0.249 -0.123 RESID 321 (L): -2.134 0.240 0.045 -0.466 -0.149 -0.629 RESID 322 (E): 0.550 0.143 0.442 -0.028 -0.604 -0.116 RESID 323 (Q): -1.400 -0.026 0.573 0.589 0.120 -0.236 RESID 324 (V): 3.224 -0.008 -0.122 0.007 0.567 -0.690 RESID 325 (R): -0.361 -0.095 -0.151 1.102 0.537 0.553 RESID 326 (E): -2.283 0.007 -0.365 0.389 0.177 -0.499 RESID 327 (A): 0.129 -0.019 0.938 0.347 -0.547 -0.602 RESID 328 (L): -0.282 0.031 0.334 0.401 0.735 0.468 RESID 329 (R): 1.724 -0.041 0.730 -0.232 0.273 0.145 RESID 330 (K): -1.002 -0.139 0.493 1.036 0.513 -0.454 RESID 331 (A): 0.724 -0.089 -0.784 -0.031 -0.426 0.038 RESID 332 (E): -0.869 -0.672 -0.866 0.260 -0.562 0.047 RESID 333 (K): -2.564 -0.265 0.736 -0.303 -0.263 -0.488 RESID 334 (E): -0.303 -0.038 0.430 -0.120 0.009 -0.151 RESID 335 (L): -0.044 -0.231 0.437 -0.345 -0.174 0.046 RESID 336 (E): -1.094 -0.320 -1.591 -0.286 0.591 -0.514 RESID 337 (S): -4.690 0.034 -1.831 -2.216 0.573 -0.722 RESID 338 (H): -2.396 -0.111 -2.121 -1.935 -1.675 -0.802 RESID 339 (S): -1.512 0.029 -0.744 -0.113 1.349 -0.354 RESID 340 (S): -1.428 0.272 -0.669 -1.219 0.627 0.176 RESID 341 (W): -0.524 0.120 0.603 -0.200 -2.421 0.368 RESID 342 (Y): 3.926 0.556 0.533 -0.899 3.379 -0.328 RESID 343 (A): -2.585 ----- ----- 1.349 -1.686 -0.344 RESID 344 (P): ----- -0.262 0.579 2.993 -1.133 ----- RESID 345 (E): -1.527 0.054 -0.387 0.060 0.062 0.121 RESID 346 (A): -0.020 -0.088 -0.316 0.199 0.775 -0.730 RESID 347 (L): -1.161 -0.457 0.730 0.149 -0.067 -0.061 RESID 348 (Q): -0.905 -0.038 -0.230 0.349 0.014 -0.020 RESID 349 (K): -0.377 -0.150 -0.474 0.996 -0.016 -0.690 RESID 350 (W): -1.872 -0.098 1.184 0.660 -0.134 -0.229 RESID 351 (L): -0.022 0.967 0.069 1.859 0.298 0.723 RESID 352 (Q): -3.221 0.014 0.326 0.335 -0.193 -0.100 RESID 353 (L): 1.119 0.015 -0.605 -0.007 0.687 -0.075 RESID 354 (T): -3.414 ----- -0.701 -0.416 0.769 0.244 RESID 355 (H): -1.967 ----- ----- -1.128 3.139 -0.672 RESID 356 (E): ----- 0.128 -0.031 0.625 -0.342 ----- RESID 357 (V): -0.684 -0.285 -0.728 0.249 0.117 -0.094 RESID 358 (E): -0.620 -0.107 -0.785 0.454 0.088 -0.673 RESID 359 (V): -2.664 -0.412 -2.237 1.129 1.193 -0.194 RESID 360 (Q): -1.774 0.245 0.139 0.421 0.135 -0.154 RESID 361 (Y): 1.384 -0.046 -0.763 -0.273 0.143 0.174 RESID 362 (Y): -2.004 -0.044 0.328 0.965 0.356 -0.046 RESID 363 (N): -0.734 0.558 0.493 1.370 0.705 0.623 RESID 364 (I): 1.013 -0.013 0.592 0.745 0.471 0.264 RESID 365 (K): 1.830 0.007 0.711 -0.355 -0.693 -0.500 RESID 366 (K): -0.821 ----- ----- -0.240 -0.293 -0.142 RESID 367 (Q): ----- 0.088 0.151 0.333 0.811 ----- RESID 368 (N): -1.909 0.032 -0.232 0.077 0.429 0.236 RESID 369 (A): 0.611 -0.029 -0.129 0.263 -0.430 -0.462 RESID 370 (E): -0.580 -0.017 -0.629 0.108 -0.122 -0.025 RESID 371 (K): -1.160 -0.037 -0.549 0.898 0.130 -0.003 RESID 372 (Q): -2.604 0.007 -0.128 -0.822 -0.264 -0.341 RESID 373 (L): -0.030 0.094 -0.621 0.263 0.285 -0.500 RESID 374 (L): -1.363 0.064 0.172 -0.376 1.030 -0.134 RESID 375 (V): 2.619 -0.121 0.535 -0.065 1.458 -0.058 RESID 376 (A): 0.552 0.093 0.302 -0.905 0.099 -0.147 RESID 377 (K): -0.303 0.084 -0.702 -0.590 0.595 -0.296 RESID 378 (E): 1.295 0.086 -0.538 -0.685 0.301 0.155 RESID 379 (G): 0.096 ----- -0.696 -0.303 ----- 0.071 RESID 380 (A): -1.070 0.082 -0.432 -0.660 0.212 -0.400 RESID 381 (E): -0.128 -0.012 -1.216 -0.146 0.192 0.105 RESID 382 (K): 1.073 -0.177 -0.283 0.536 0.327 0.041 RESID 383 (I): 4.514 ----- -0.466 -0.531 -0.501 0.184 RESID 384 (K): 4.311 -0.225 0.182 0.062 -0.418 -0.401 RESID 385 (K): 2.234 -0.119 0.861 0.666 0.690 0.361 RESID 386 (K): 1.262 -0.181 -0.043 0.529 0.411 0.259 DATA CS_STAT_INFO N RMS: 1.867 ppm Count: 73 Average Difference: 0.381 +/- 1.840 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 73 Average Difference: 0.006 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 74 Average Difference: 0.214 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 77 Average Difference: -0.023 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 76 Average Difference: -0.201 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 73 Average Difference: 0.119 +/- 0.363 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.664 -0.033 RESID -3 (H): C 174.845 174.845 174.221 0.624 RESID -3 (H): CA 56.103 56.103 55.729 0.374 RESID -3 (H): CB 29.948 29.948 29.402 0.546 RESID -2 (M): N 121.300 121.300 123.725 -2.425 RESID -2 (M): HA 4.386 4.386 4.527 -0.141 RESID -2 (M): C 175.874 175.874 176.477 -0.603 RESID -2 (M): CA 55.898 55.898 55.255 0.643 RESID -2 (M): CB 33.203 33.203 33.728 -0.525 RESID -2 (M): H 8.297 8.297 8.184 0.113 RESID -1 (A): N 124.904 124.904 130.992 -6.088 RESID -1 (A): HA 4.285 4.285 4.481 -0.196 RESID -1 (A): C 177.793 177.793 176.271 1.522 RESID -1 (A): CA 53.001 53.001 51.779 1.222 RESID -1 (A): CB 19.357 19.357 17.267 2.090 RESID -1 (A): H 8.311 8.311 8.717 -0.406 RESID 313 (R): N 121.930 121.930 122.780 -0.850 RESID 313 (R): HA 4.244 4.244 4.239 0.005 RESID 313 (R): C 176.677 176.677 177.923 -1.246 RESID 313 (R): CA 57.250 57.250 58.662 -1.412 RESID 313 (R): CB 30.578 30.578 30.163 0.415 RESID 313 (R): H 8.234 8.234 8.691 -0.457 RESID 314 (Q): N 120.172 120.172 118.614 1.558 RESID 314 (Q): HA 4.149 4.149 4.112 0.037 RESID 314 (Q): C 176.188 176.188 178.084 -1.896 RESID 314 (Q): CA 57.285 57.285 59.040 -1.755 RESID 314 (Q): CB 29.197 29.197 28.473 0.724 RESID 314 (Q): H 8.194 8.194 7.830 0.364 RESID 315 (K): N 120.875 120.875 121.719 -0.844 RESID 315 (K): HA 4.176 4.176 3.996 0.180 RESID 315 (K): C 176.868 176.868 178.761 -1.893 RESID 315 (K): CA 57.175 57.175 59.670 -2.495 RESID 315 (K): CB 32.980 32.980 32.059 0.921 RESID 315 (K): H 8.041 8.041 7.535 0.506 RESID 316 (Y): N 119.630 119.630 118.413 1.217 RESID 316 (Y): HA 4.488 4.488 4.195 0.293 RESID 316 (Y): C 176.607 176.607 178.070 -1.463 RESID 316 (Y): CA 58.849 58.849 61.706 -2.857 RESID 316 (Y): CB 38.701 38.701 38.006 0.695 RESID 316 (Y): H 8.051 8.051 8.027 0.024 RESID 317 (A): N 123.747 123.747 121.121 2.626 RESID 317 (A): HA 4.196 4.196 3.948 0.248 RESID 317 (A): C 179.032 179.032 179.555 -0.523 RESID 317 (A): CA 54.309 54.309 55.501 -1.192 RESID 317 (A): CB 18.668 18.668 17.970 0.698 RESID 317 (A): H 8.319 8.319 8.678 -0.359 RESID 318 (E): N 118.341 118.341 118.965 -0.624 RESID 318 (E): HA 3.965 3.965 3.920 0.045 RESID 318 (E): C 178.247 178.247 178.743 -0.496 RESID 318 (E): CA 59.706 59.706 59.459 0.247 RESID 318 (E): CB 29.592 29.592 29.699 -0.107 RESID 318 (E): H 8.581 8.581 8.041 0.540 RESID 319 (E): N 118.808 118.808 119.090 -0.282 RESID 319 (E): HA 4.060 4.060 3.982 0.078 RESID 319 (E): C 178.875 178.875 179.528 -0.653 RESID 319 (E): CA 59.681 59.681 59.304 0.377 RESID 319 (E): CB 29.673 29.673 29.118 0.555 RESID 319 (E): H 8.301 8.301 8.505 -0.204 RESID 320 (E): N 119.996 119.996 119.713 0.283 RESID 320 (E): HA 4.040 4.040 4.140 -0.100 RESID 320 (E): C 178.509 178.509 179.104 -0.595 RESID 320 (E): CA 59.528 59.528 58.674 0.854 RESID 320 (E): CB 29.564 29.564 29.457 0.107 RESID 320 (E): H 8.144 8.144 8.470 -0.326 RESID 321 (L): N 119.147 119.147 121.640 -2.493 RESID 321 (L): HA 4.115 4.115 3.875 0.240 RESID 321 (L): C 178.683 178.683 178.987 -0.304 RESID 321 (L): CA 57.986 57.986 58.306 -0.320 RESID 321 (L): CB 41.942 41.942 42.007 -0.065 RESID 321 (L): H 8.018 8.018 8.591 -0.573 RESID 322 (E): N 119.055 119.055 117.470 1.585 RESID 322 (E): HA 4.040 4.040 4.004 0.036 RESID 322 (E): C 179.032 179.032 179.207 -0.175 RESID 322 (E): CA 59.595 59.595 59.293 0.302 RESID 322 (E): CB 29.122 29.122 28.962 0.160 RESID 322 (E): H 8.082 8.082 8.221 -0.139 RESID 323 (Q): N 118.092 118.092 119.672 -1.580 RESID 323 (Q): HA 4.047 4.047 4.094 -0.047 RESID 323 (Q): C 179.154 179.154 178.560 0.594 RESID 323 (Q): CA 59.318 59.318 58.699 0.619 RESID 323 (Q): CB 28.449 28.449 28.229 0.220 RESID 323 (Q): H 7.841 7.841 8.106 -0.265 RESID 324 (V): N 121.608 121.608 117.781 3.827 RESID 324 (V): HA 3.625 3.625 3.658 -0.033 RESID 324 (V): C 177.497 177.497 177.729 -0.232 RESID 324 (V): CA 66.727 66.727 66.300 0.427 RESID 324 (V): CB 31.670 31.670 31.170 0.500 RESID 324 (V): H 7.997 7.997 8.533 -0.536 RESID 325 (R): N 119.044 119.044 119.411 -0.367 RESID 325 (R): HA 3.904 3.904 3.996 -0.092 RESID 325 (R): C 178.317 178.317 178.551 -0.234 RESID 325 (R): CA 60.599 60.599 59.472 1.127 RESID 325 (R): CB 30.212 30.212 29.628 0.584 RESID 325 (R): H 8.372 8.372 7.856 0.516 RESID 326 (E): N 118.063 118.063 120.326 -2.263 RESID 326 (E): HA 4.094 4.094 4.041 0.053 RESID 326 (E): C 178.613 178.613 178.979 -0.366 RESID 326 (E): CA 59.313 59.313 59.085 0.228 RESID 326 (E): CB 29.274 29.274 29.096 0.178 RESID 326 (E): H 8.076 8.076 8.536 -0.460 RESID 327 (A): N 123.324 123.324 122.939 0.385 RESID 327 (A): HA 4.090 4.090 4.093 -0.003 RESID 327 (A): C 180.969 180.969 180.050 0.919 RESID 327 (A): CA 55.584 55.584 55.201 0.383 RESID 327 (A): CB 17.696 17.696 18.224 -0.528 RESID 327 (A): H 8.004 8.004 8.351 -0.347 RESID 328 (L): N 119.249 119.249 119.540 -0.291 RESID 328 (L): HA 4.135 4.135 4.110 0.025 RESID 328 (L): C 179.643 179.643 179.347 0.296 RESID 328 (L): CA 58.193 58.193 57.742 0.451 RESID 328 (L): CB 41.725 41.725 40.991 0.734 RESID 328 (L): H 8.553 8.553 8.093 0.460 RESID 329 (R): N 120.249 120.249 118.295 1.954 RESID 329 (R): HA 4.121 4.121 4.204 -0.083 RESID 329 (R): C 179.503 179.503 178.972 0.531 RESID 329 (R): CA 59.723 59.723 59.624 0.099 RESID 329 (R): CB 30.282 30.282 29.891 0.391 RESID 329 (R): H 8.279 8.279 8.149 0.130 RESID 330 (K): N 119.850 119.850 121.026 -1.176 RESID 330 (K): HA 3.953 3.953 4.074 -0.121 RESID 330 (K): C 179.032 179.032 178.499 0.533 RESID 330 (K): CA 59.822 59.822 58.896 0.926 RESID 330 (K): CB 32.437 32.437 31.921 0.516 RESID 330 (K): H 8.084 8.084 8.403 -0.319 RESID 331 (A): N 122.296 122.296 121.532 0.764 RESID 331 (A): HA 4.072 4.072 4.091 -0.019 RESID 331 (A): C 179.276 179.276 180.100 -0.824 RESID 331 (A): CA 55.218 55.218 55.272 -0.054 RESID 331 (A): CB 17.969 17.969 18.332 -0.363 RESID 331 (A): H 8.156 8.156 8.069 0.087 RESID 332 (E): N 118.063 118.063 118.845 -0.782 RESID 332 (E): HA 3.527 3.527 4.216 -0.689 RESID 332 (E): C 178.142 178.142 178.977 -0.835 RESID 332 (E): CA 59.750 59.750 59.508 0.242 RESID 332 (E): CB 29.014 29.014 29.599 -0.585 RESID 332 (E): H 8.311 8.311 8.250 0.061 RESID 333 (K): N 117.403 117.403 120.300 -2.897 RESID 333 (K): HA 4.006 4.006 4.298 -0.292 RESID 333 (K): C 179.660 179.660 178.691 0.969 RESID 333 (K): CA 58.480 58.480 58.850 -0.370 RESID 333 (K): CB 31.946 31.946 32.183 -0.237 RESID 333 (K): H 7.694 7.694 8.266 -0.572 RESID 334 (E): N 120.483 120.483 120.372 0.111 RESID 334 (E): HA 4.050 4.050 4.070 -0.020 RESID 334 (E): C 179.102 179.102 178.699 0.403 RESID 334 (E): CA 59.175 59.175 59.423 -0.248 RESID 334 (E): CB 29.152 29.152 29.598 -0.446 RESID 334 (E): H 7.911 7.911 7.991 -0.080 RESID 335 (L): N 120.905 120.905 121.490 -0.585 RESID 335 (L): HA 3.902 3.902 4.088 -0.186 RESID 335 (L): C 179.311 179.311 178.680 0.631 RESID 335 (L): CA 58.231 58.231 58.579 -0.348 RESID 335 (L): CB 41.680 41.680 41.936 -0.256 RESID 335 (L): H 8.179 8.179 8.133 0.046 RESID 336 (E): N 117.321 117.321 118.490 -1.169 RESID 336 (E): HA 3.909 3.909 4.127 -0.218 RESID 336 (E): C 178.369 178.369 179.461 -1.092 RESID 336 (E): CA 58.703 58.703 59.180 -0.477 RESID 336 (E): CB 29.667 29.667 28.978 0.689 RESID 336 (E): H 8.133 8.133 8.657 -0.524 RESID 337 (S): N 112.613 112.613 115.037 -2.424 RESID 337 (S): HA 4.247 4.247 4.295 -0.048 RESID 337 (S): C 174.792 174.792 175.870 -1.078 RESID 337 (S): CA 59.939 59.939 61.315 -1.376 RESID 337 (S): CB 63.686 63.686 63.238 0.448 RESID 337 (S): H 7.784 7.784 8.131 -0.347 RESID 338 (H): N 118.649 118.649 120.048 -1.399 RESID 338 (H): HA 4.672 4.672 4.824 -0.152 RESID 338 (H): C 174.827 174.827 176.563 -1.736 RESID 338 (H): CA 55.514 55.514 57.054 -1.540 RESID 338 (H): CB 28.796 28.796 30.429 -1.633 RESID 338 (H): H 7.827 7.827 8.095 -0.268 RESID 339 (S): N 115.440 115.440 116.482 -1.042 RESID 339 (S): HA 4.269 4.269 4.289 -0.020 RESID 339 (S): C 175.159 175.159 175.800 -0.641 RESID 339 (S): CA 60.454 60.454 60.712 -0.259 RESID 339 (S): CB 63.508 63.508 62.808 0.700 RESID 339 (S): H 7.950 7.950 8.559 -0.609 RESID 340 (S): N 115.411 115.411 117.271 -1.860 RESID 340 (S): HA 4.334 4.334 4.023 0.311 RESID 340 (S): C 174.531 174.531 174.895 -0.364 RESID 340 (S): CA 59.460 59.460 60.917 -1.457 RESID 340 (S): CB 63.644 63.644 62.894 0.750 RESID 340 (S): H 8.110 8.110 7.957 0.153 RESID 341 (W): N 121.124 121.124 120.380 0.744 RESID 341 (W): HA 4.520 4.520 4.385 0.135 RESID 341 (W): C 175.473 175.473 175.074 0.399 RESID 341 (W): CA 57.359 57.359 57.868 -0.509 RESID 341 (W): CB 29.552 29.552 31.458 -1.906 RESID 341 (W): H 7.937 7.937 7.528 0.409 RESID 342 (Y): N 118.854 118.854 115.170 3.684 RESID 342 (Y): HA 4.485 4.485 4.046 0.439 RESID 342 (Y): C 174.565 174.565 174.345 0.220 RESID 342 (Y): CA 57.243 57.243 58.469 -1.226 RESID 342 (Y): CB 39.528 39.528 36.131 3.397 RESID 342 (Y): H 7.490 7.490 8.016 -0.526 RESID 343 (A): N 125.050 125.050 128.162 -3.112 RESID 343 (A): CA 51.389 51.389 50.103 1.286 RESID 343 (A): CB 18.275 18.275 19.746 -1.471 RESID 343 (A): H 7.910 7.910 8.350 -0.440 RESID 344 (P): HA 4.225 4.225 4.534 -0.309 RESID 344 (P): C 178.317 178.317 178.008 0.309 RESID 344 (P): CA 65.458 65.458 62.650 2.808 RESID 344 (P): CB 31.514 31.514 32.536 -1.022 RESID 345 (E): N 117.213 117.213 118.774 -1.561 RESID 345 (E): HA 4.029 4.029 3.988 0.041 RESID 345 (E): C 178.177 178.177 178.610 -0.433 RESID 345 (E): CA 59.744 59.744 59.741 0.003 RESID 345 (E): CB 29.133 29.133 29.117 0.016 RESID 345 (E): H 8.846 8.846 8.740 0.106 RESID 346 (A): N 121.754 121.754 121.768 -0.014 RESID 346 (A): HA 4.094 4.094 4.187 -0.093 RESID 346 (A): C 179.398 179.398 179.737 -0.339 RESID 346 (A): CA 55.146 55.146 54.977 0.169 RESID 346 (A): CB 18.576 18.576 17.826 0.750 RESID 346 (A): H 7.827 7.827 8.555 -0.728 RESID 347 (L): N 118.180 118.180 119.406 -1.226 RESID 347 (L): HA 3.782 3.782 4.227 -0.445 RESID 347 (L): C 179.468 179.468 178.768 0.700 RESID 347 (L): CA 58.163 58.163 58.019 0.144 RESID 347 (L): CB 41.915 41.915 42.022 -0.107 RESID 347 (L): H 7.712 7.712 7.827 -0.115 RESID 348 (Q): N 118.557 118.557 119.399 -0.842 RESID 348 (Q): HA 3.933 3.933 3.992 -0.059 RESID 348 (Q): C 178.596 178.596 178.790 -0.194 RESID 348 (Q): CA 59.698 59.698 59.357 0.341 RESID 348 (Q): CB 28.615 28.615 28.598 0.017 RESID 348 (Q): H 8.080 8.080 8.096 -0.016 RESID 349 (K): N 118.707 118.707 119.395 -0.688 RESID 349 (K): HA 4.062 4.062 4.109 -0.047 RESID 349 (K): C 178.299 178.299 178.502 -0.203 RESID 349 (K): CA 59.581 59.581 58.958 0.623 RESID 349 (K): CB 32.100 32.100 32.027 0.073 RESID 349 (K): H 7.893 7.893 8.572 -0.679 RESID 350 (W): N 120.963 120.963 122.457 -1.494 RESID 350 (W): HA 4.210 4.210 4.277 -0.067 RESID 350 (W): C 179.084 179.084 178.095 0.989 RESID 350 (W): CA 61.477 61.477 60.795 0.682 RESID 350 (W): CB 29.157 29.157 29.333 -0.176 RESID 350 (W): H 8.231 8.231 8.350 -0.119 RESID 351 (L): N 120.875 120.875 119.270 1.605 RESID 351 (L): HA 4.144 4.144 3.123 1.021 RESID 351 (L): C 178.509 178.509 179.063 -0.554 RESID 351 (L): CA 58.257 58.257 56.706 1.551 RESID 351 (L): CB 41.861 41.861 41.415 0.446 RESID 351 (L): H 8.788 8.788 8.150 0.638 RESID 352 (Q): N 116.803 116.803 120.356 -3.553 RESID 352 (Q): HA 3.964 3.964 3.962 0.002 RESID 352 (Q): C 178.561 178.561 178.592 -0.031 RESID 352 (Q): CA 59.567 59.567 59.354 0.213 RESID 352 (Q): CB 28.446 28.446 28.812 -0.366 RESID 352 (Q): H 8.041 8.041 8.335 -0.294 RESID 353 (L): N 121.080 121.080 119.105 1.975 RESID 353 (L): HA 4.051 4.051 4.001 0.050 RESID 353 (L): C 178.666 178.666 178.970 -0.304 RESID 353 (L): CA 58.389 58.389 57.879 0.510 RESID 353 (L): CB 42.170 42.170 41.881 0.289 RESID 353 (L): H 8.344 8.344 8.437 -0.093 RESID 354 (T): N 111.749 111.749 114.886 -3.137 RESID 354 (T): C 175.857 175.857 176.375 -0.518 RESID 354 (T): CA 66.706 66.706 67.349 -0.643 RESID 354 (T): CB 68.681 68.681 68.215 0.466 RESID 354 (T): H 8.188 8.188 8.006 0.182 RESID 355 (H): N 119.352 119.352 121.108 -1.756 RESID 355 (H): CA 59.217 59.217 60.259 -1.042 RESID 355 (H): CB 33.204 33.204 30.061 3.143 RESID 355 (H): H 7.928 7.928 8.606 -0.678 RESID 356 (E): HA 3.924 3.924 3.816 0.108 RESID 356 (E): C 179.154 179.154 179.263 -0.109 RESID 356 (E): CA 59.734 59.734 59.096 0.638 RESID 356 (E): CB 29.227 29.227 29.616 -0.389 RESID 357 (V): N 119.311 119.311 119.870 -0.559 RESID 357 (V): HA 3.516 3.516 3.802 -0.286 RESID 357 (V): C 177.479 177.479 178.155 -0.676 RESID 357 (V): CA 66.803 66.803 66.504 0.299 RESID 357 (V): CB 31.536 31.536 31.489 0.047 RESID 357 (V): H 8.201 8.201 8.230 -0.029 RESID 358 (E): N 119.674 119.674 120.547 -0.873 RESID 358 (E): HA 4.040 4.040 4.164 -0.124 RESID 358 (E): C 178.892 178.892 179.654 -0.762 RESID 358 (E): CA 60.171 60.171 59.837 0.334 RESID 358 (E): CB 29.422 29.422 29.247 0.175 RESID 358 (E): H 7.975 7.975 8.688 -0.713 RESID 359 (V): N 118.356 118.356 121.025 -2.669 RESID 359 (V): HA 3.631 3.631 3.905 -0.274 RESID 359 (V): C 176.031 176.031 178.132 -2.101 RESID 359 (V): CA 66.749 66.749 66.205 0.544 RESID 359 (V): CB 32.069 32.069 31.568 0.501 RESID 359 (V): H 8.071 8.071 8.210 -0.139 RESID 360 (Q): N 119.015 119.015 120.609 -1.594 RESID 360 (Q): HA 4.127 4.127 3.905 0.222 RESID 360 (Q): C 178.369 178.369 178.125 0.244 RESID 360 (Q): CA 59.037 59.037 58.532 0.505 RESID 360 (Q): CB 28.209 28.209 28.037 0.172 RESID 360 (Q): H 8.073 8.073 8.061 0.012 RESID 361 (Y): N 120.172 120.172 118.428 1.744 RESID 361 (Y): HA 4.083 4.083 4.125 -0.042 RESID 361 (Y): C 177.200 177.200 177.794 -0.594 RESID 361 (Y): CA 61.748 61.748 61.977 -0.229 RESID 361 (Y): CB 38.352 38.352 38.307 0.045 RESID 361 (Y): H 8.723 8.723 8.689 0.034 RESID 362 (Y): N 118.707 118.707 120.462 -1.755 RESID 362 (Y): HA 3.973 3.973 4.020 -0.047 RESID 362 (Y): C 177.723 177.723 177.396 0.327 RESID 362 (Y): CA 62.004 62.004 60.847 1.157 RESID 362 (Y): CB 37.937 37.937 37.778 0.159 RESID 362 (Y): H 8.421 8.421 8.590 -0.169 RESID 363 (N): N 117.671 117.671 118.017 -0.346 RESID 363 (N): HA 4.353 4.353 3.730 0.623 RESID 363 (N): C 177.880 177.880 176.961 0.919 RESID 363 (N): CA 56.777 56.777 56.102 0.675 RESID 363 (N): CB 38.580 38.580 38.466 0.114 RESID 363 (N): H 8.305 8.305 7.654 0.651 RESID 364 (I): N 121.461 121.461 120.988 0.473 RESID 364 (I): HA 3.699 3.699 3.751 -0.052 RESID 364 (I): C 178.194 178.194 177.514 0.680 RESID 364 (I): CA 65.098 65.098 64.294 0.804 RESID 364 (I): CB 38.100 38.100 37.608 0.492 RESID 364 (I): H 8.201 8.201 8.008 0.193 RESID 365 (K): N 120.861 120.861 119.083 1.778 RESID 365 (K): HA 4.076 4.076 4.063 0.013 RESID 365 (K): C 179.433 179.433 178.751 0.682 RESID 365 (K): CA 59.315 59.315 59.702 -0.387 RESID 365 (K): CB 31.752 31.752 32.421 -0.669 RESID 365 (K): H 8.103 8.103 8.626 -0.523 RESID 366 (K): N 120.289 120.289 121.096 -0.807 RESID 366 (K): CA 59.630 59.630 59.878 -0.248 RESID 366 (K): CB 32.281 32.281 32.561 -0.280 RESID 366 (K): H 8.297 8.297 8.424 -0.127 RESID 367 (Q): HA 4.083 4.083 3.986 0.097 RESID 367 (Q): C 178.509 178.509 178.404 0.105 RESID 367 (Q): CA 59.022 59.022 58.597 0.425 RESID 367 (Q): CB 28.992 28.992 28.192 0.800 RESID 368 (N): N 117.931 117.931 119.816 -1.885 RESID 368 (N): HA 4.454 4.454 4.404 0.050 RESID 368 (N): C 177.078 177.078 177.344 -0.266 RESID 368 (N): CA 56.001 56.001 55.979 0.022 RESID 368 (N): CB 38.648 38.648 38.208 0.440 RESID 368 (N): H 8.289 8.289 8.212 0.077 RESID 369 (A): N 123.439 123.439 122.403 1.036 RESID 369 (A): HA 4.105 4.105 4.110 -0.005 RESID 369 (A): C 179.800 179.800 179.928 -0.128 RESID 369 (A): CA 55.326 55.326 55.311 0.015 RESID 369 (A): CB 18.150 18.150 18.388 -0.238 RESID 369 (A): H 8.132 8.132 8.564 -0.432 RESID 370 (E): N 117.931 117.931 118.570 -0.639 RESID 370 (E): HA 3.942 3.942 3.965 -0.023 RESID 370 (E): C 178.561 178.561 179.378 -0.817 RESID 370 (E): CA 59.533 59.533 59.517 0.016 RESID 370 (E): CB 29.500 29.500 29.523 -0.022 RESID 370 (E): H 8.262 8.262 8.270 -0.008 RESID 371 (K): N 118.722 118.722 119.465 -0.743 RESID 371 (K): HA 4.013 4.013 4.113 -0.100 RESID 371 (K): C 178.215 178.215 179.158 -0.943 RESID 371 (K): CA 59.569 59.569 58.551 1.018 RESID 371 (K): CB 32.353 32.353 32.288 0.065 RESID 371 (K): H 7.974 7.974 7.985 -0.011 RESID 372 (Q): N 117.052 117.052 119.993 -2.941 RESID 372 (Q): HA 4.007 4.007 4.128 -0.121 RESID 372 (Q): C 178.317 178.317 178.683 -0.366 RESID 372 (Q): CA 58.653 58.653 58.652 0.001 RESID 372 (Q): CB 28.578 28.578 28.388 0.190 RESID 372 (Q): H 7.924 7.924 8.255 -0.331 RESID 373 (L): N 120.216 120.216 120.360 -0.144 RESID 373 (L): HA 4.124 4.124 4.009 0.115 RESID 373 (L): C 178.578 178.578 178.888 -0.310 RESID 373 (L): CA 57.866 57.866 57.724 0.142 RESID 373 (L): CB 41.984 41.984 41.688 0.296 RESID 373 (L): H 7.897 7.897 8.505 -0.608 RESID 374 (L): N 119.894 119.894 120.840 -0.946 RESID 374 (L): HA 4.098 4.098 3.896 0.202 RESID 374 (L): C 179.137 179.137 178.421 0.716 RESID 374 (L): CA 57.895 57.895 58.206 -0.311 RESID 374 (L): CB 41.937 41.937 42.073 -0.136 RESID 374 (L): H 7.900 7.900 7.995 -0.095 RESID 375 (V): N 118.561 118.561 114.701 3.860 RESID 375 (V): HA 3.770 3.770 3.695 0.075 RESID 375 (V): C 178.282 178.282 177.651 0.631 RESID 375 (V): CA 65.307 65.307 65.849 -0.542 RESID 375 (V): CB 32.139 32.139 31.430 0.709 RESID 375 (V): H 7.959 7.959 8.083 -0.124 RESID 376 (A): N 123.776 123.776 123.329 0.447 RESID 376 (A): HA 4.166 4.166 4.104 0.062 RESID 376 (A): C 179.625 179.625 179.274 0.351 RESID 376 (A): CA 54.406 54.406 55.178 -0.772 RESID 376 (A): CB 18.263 18.263 18.250 0.013 RESID 376 (A): H 7.973 7.973 8.240 -0.267 RESID 377 (K): N 119.235 119.235 119.787 -0.552 RESID 377 (K): HA 4.083 4.083 4.016 0.067 RESID 377 (K): C 178.212 178.212 178.992 -0.780 RESID 377 (K): CA 58.831 58.831 59.380 -0.549 RESID 377 (K): CB 32.840 32.840 32.168 0.672 RESID 377 (K): H 8.234 8.234 8.542 -0.308 RESID 378 (E): N 119.513 119.513 117.898 1.615 RESID 378 (E): HA 4.127 4.127 4.103 0.024 RESID 378 (E): C 178.578 178.578 179.030 -0.452 RESID 378 (E): CA 58.543 58.543 59.146 -0.603 RESID 378 (E): CB 29.736 29.736 29.346 0.390 RESID 378 (E): H 8.307 8.307 8.101 0.206 RESID 379 (G): N 107.427 107.427 107.668 -0.241 RESID 379 (G): C 175.176 175.176 176.015 -0.839 RESID 379 (G): CA 46.613 46.613 47.089 -0.476 RESID 379 (G): H 8.275 8.275 8.182 0.093 RESID 380 (A): N 123.205 123.205 124.331 -1.126 RESID 380 (A): HA 4.162 4.162 4.099 0.063 RESID 380 (A): C 179.154 179.154 179.707 -0.553 RESID 380 (A): CA 54.232 54.232 55.065 -0.833 RESID 380 (A): CB 18.668 18.668 18.514 0.154 RESID 380 (A): H 8.007 8.007 8.519 -0.512 RESID 381 (E): N 117.360 117.360 116.334 1.026 RESID 381 (E): HA 4.099 4.099 4.152 -0.053 RESID 381 (E): C 177.811 177.811 178.135 -0.324 RESID 381 (E): CA 58.259 58.259 58.094 0.165 RESID 381 (E): CB 29.785 29.785 29.690 0.095 RESID 381 (E): H 8.169 8.169 8.051 0.118 RESID 382 (K): N 118.942 118.942 118.088 0.854 RESID 382 (K): HA 4.075 4.075 4.215 -0.140 RESID 382 (K): C 177.619 177.619 178.335 -0.716 RESID 382 (K): CA 58.343 58.343 58.023 0.320 RESID 382 (K): CB 32.809 32.809 32.801 0.008 RESID 382 (K): H 7.924 7.924 7.728 0.196 RESID 383 (I): N 117.682 117.682 115.334 2.348 RESID 383 (I): C 176.554 176.554 176.985 -0.431 RESID 383 (I): CA 62.277 62.277 62.693 -0.416 RESID 383 (I): CB 38.519 38.519 38.305 0.214 RESID 383 (I): H 7.614 7.614 7.934 -0.320 RESID 384 (K): N 122.252 122.252 122.253 -0.001 RESID 384 (K): HA 4.197 4.197 4.241 -0.044 RESID 384 (K): C 176.520 176.520 175.335 1.185 RESID 384 (K): CA 57.090 57.090 56.078 1.012 RESID 384 (K): CB 33.078 33.078 32.158 0.920 RESID 384 (K): H 7.878 7.878 8.235 -0.357 RESID 385 (K): N 120.582 120.582 124.348 -3.766 RESID 385 (K): HA 4.256 4.256 4.501 -0.245 RESID 385 (K): C 176.066 176.066 175.985 0.081 RESID 385 (K): CA 56.639 56.639 55.310 1.329 RESID 385 (K): CB 33.319 33.319 35.008 -1.689 RESID 385 (K): H 7.928 7.928 8.450 -0.522 RESID 386 (K): N 122.326 122.326 125.033 -2.707 RESID 386 (K): HA 4.248 4.248 4.185 0.063 RESID 386 (K): C 175.298 175.298 176.766 -1.468 RESID 386 (K): CA 56.839 56.839 56.512 0.327 RESID 386 (K): CB 33.303 33.303 32.333 0.970 RESID 386 (K): H 8.082 8.082 8.620 -0.538 N HA C CA CB H RESID -2 (M): -2.425 -0.141 -0.603 0.643 -0.525 0.113 RESID -1 (A): -6.088 -0.196 1.522 1.222 2.090 -0.406 RESID 313 (R): -0.850 0.005 -1.246 -1.412 0.415 -0.457 RESID 314 (Q): 1.558 0.037 -1.896 -1.755 0.724 0.364 RESID 315 (K): -0.844 0.180 -1.893 -2.495 0.921 0.506 RESID 316 (Y): 1.217 0.293 -1.463 -2.857 0.695 0.024 RESID 317 (A): 2.626 0.248 -0.523 -1.192 0.698 -0.359 RESID 318 (E): -0.624 0.045 -0.496 0.247 -0.107 0.540 RESID 319 (E): -0.282 0.078 -0.653 0.377 0.555 -0.204 RESID 320 (E): 0.283 -0.100 -0.595 0.854 0.107 -0.326 RESID 321 (L): -2.493 0.240 -0.304 -0.320 -0.065 -0.573 RESID 322 (E): 1.585 0.036 -0.175 0.302 0.160 -0.139 RESID 323 (Q): -1.580 -0.047 0.594 0.619 0.220 -0.265 RESID 324 (V): 3.827 -0.033 -0.232 0.427 0.500 -0.536 RESID 325 (R): -0.367 -0.092 -0.234 1.127 0.584 0.516 RESID 326 (E): -2.263 0.053 -0.366 0.228 0.178 -0.460 RESID 327 (A): 0.385 -0.003 0.919 0.383 -0.528 -0.347 RESID 328 (L): -0.291 0.025 0.296 0.451 0.734 0.460 RESID 329 (R): 1.954 -0.083 0.531 0.099 0.391 0.130 RESID 330 (K): -1.176 -0.121 0.533 0.926 0.516 -0.319 RESID 331 (A): 0.764 -0.019 -0.824 -0.054 -0.363 0.087 RESID 332 (E): -0.782 -0.689 -0.835 0.242 -0.585 0.061 RESID 333 (K): -2.897 -0.292 0.969 -0.370 -0.237 -0.572 RESID 334 (E): 0.111 -0.020 0.403 -0.248 -0.446 -0.080 RESID 335 (L): -0.585 -0.186 0.631 -0.348 -0.256 0.046 RESID 336 (E): -1.169 -0.218 -1.092 -0.477 0.689 -0.524 RESID 337 (S): -2.424 -0.048 -1.078 -1.376 0.448 -0.347 RESID 338 (H): -1.399 -0.152 -1.736 -1.540 -1.633 -0.268 RESID 339 (S): -1.042 -0.020 -0.641 -0.259 0.700 -0.609 RESID 340 (S): -1.860 0.311 -0.364 -1.457 0.750 0.153 RESID 341 (W): 0.744 0.135 0.399 -0.509 -1.906 0.409 RESID 342 (Y): 3.684 0.439 0.220 -1.226 3.397 -0.526 RESID 343 (A): -3.112 ----- ----- 1.286 -1.471 -0.440 RESID 344 (P): ----- -0.309 0.309 2.808 -1.022 ----- RESID 345 (E): -1.561 0.041 -0.433 0.003 0.016 0.106 RESID 346 (A): -0.014 -0.093 -0.339 0.169 0.750 -0.728 RESID 347 (L): -1.226 -0.445 0.700 0.144 -0.107 -0.115 RESID 348 (Q): -0.842 -0.059 -0.194 0.341 0.017 -0.016 RESID 349 (K): -0.688 -0.047 -0.203 0.623 0.073 -0.679 RESID 350 (W): -1.494 -0.067 0.989 0.682 -0.176 -0.119 RESID 351 (L): 1.605 1.021 -0.554 1.551 0.446 0.638 RESID 352 (Q): -3.553 0.002 -0.031 0.213 -0.366 -0.294 RESID 353 (L): 1.975 0.050 -0.304 0.510 0.289 -0.093 RESID 354 (T): -3.137 ----- -0.518 -0.643 0.466 0.182 RESID 355 (H): -1.756 ----- ----- -1.042 3.143 -0.678 RESID 356 (E): ----- 0.108 -0.109 0.638 -0.389 ----- RESID 357 (V): -0.559 -0.286 -0.676 0.299 0.047 -0.029 RESID 358 (E): -0.873 -0.124 -0.762 0.334 0.175 -0.713 RESID 359 (V): -2.669 -0.274 -2.101 0.544 0.501 -0.139 RESID 360 (Q): -1.594 0.222 0.244 0.505 0.172 0.012 RESID 361 (Y): 1.744 -0.042 -0.594 -0.229 0.045 0.034 RESID 362 (Y): -1.755 -0.047 0.327 1.157 0.159 -0.169 RESID 363 (N): -0.346 0.623 0.919 0.675 0.114 0.651 RESID 364 (I): 0.473 -0.052 0.680 0.804 0.492 0.193 RESID 365 (K): 1.778 0.013 0.682 -0.387 -0.669 -0.523 RESID 366 (K): -0.807 ----- ----- -0.248 -0.280 -0.127 RESID 367 (Q): ----- 0.097 0.105 0.425 0.800 ----- RESID 368 (N): -1.885 0.050 -0.266 0.022 0.440 0.077 RESID 369 (A): 1.036 -0.005 -0.128 0.015 -0.238 -0.432 RESID 370 (E): -0.639 -0.023 -0.817 0.016 -0.022 -0.008 RESID 371 (K): -0.743 -0.100 -0.943 1.018 0.065 -0.011 RESID 372 (Q): -2.941 -0.121 -0.366 0.001 0.190 -0.331 RESID 373 (L): -0.144 0.115 -0.310 0.142 0.296 -0.608 RESID 374 (L): -0.946 0.202 0.716 -0.311 -0.136 -0.095 RESID 375 (V): 3.860 0.075 0.631 -0.542 0.709 -0.124 RESID 376 (A): 0.447 0.062 0.351 -0.772 0.013 -0.267 RESID 377 (K): -0.552 0.067 -0.780 -0.549 0.672 -0.308 RESID 378 (E): 1.615 0.024 -0.452 -0.603 0.390 0.206 RESID 379 (G): -0.241 ----- -0.839 -0.476 ----- 0.093 RESID 380 (A): -1.126 0.063 -0.553 -0.833 0.154 -0.512 RESID 381 (E): 1.026 -0.053 -0.324 0.165 0.095 0.118 RESID 382 (K): 0.854 -0.140 -0.716 0.320 0.008 0.196 RESID 383 (I): 2.348 ----- -0.431 -0.416 0.214 -0.320 RESID 384 (K): -0.001 -0.044 1.185 1.012 0.920 -0.357 RESID 385 (K): -3.766 -0.245 0.081 1.329 -1.689 -0.522 RESID 386 (K): -2.707 0.063 -1.468 0.327 0.970 -0.538 DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 73 Average Difference: 0.488 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 73 Average Difference: -0.005 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 74 Average Difference: 0.228 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 77 Average Difference: -0.022 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 76 Average Difference: -0.206 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 73 Average Difference: 0.147 +/- 0.346 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.627 0.004 RESID -3 (H): C 174.845 174.845 174.233 0.612 RESID -3 (H): CA 56.103 56.103 55.527 0.576 RESID -3 (H): CB 29.948 29.948 29.926 0.022 RESID -2 (M): N 121.300 121.300 124.827 -3.527 RESID -2 (M): HA 4.386 4.386 4.525 -0.139 RESID -2 (M): C 175.874 175.874 175.776 0.098 RESID -2 (M): CA 55.898 55.898 54.752 1.146 RESID -2 (M): CB 33.203 33.203 33.333 -0.130 RESID -2 (M): H 8.297 8.297 8.500 -0.203 RESID -1 (A): N 124.904 124.904 131.629 -6.725 RESID -1 (A): HA 4.285 4.285 4.422 -0.137 RESID -1 (A): C 177.793 177.793 176.411 1.382 RESID -1 (A): CA 53.001 53.001 52.332 0.669 RESID -1 (A): CB 19.357 19.357 17.954 1.403 RESID -1 (A): H 8.311 8.311 8.786 -0.475 RESID 313 (R): N 121.930 121.930 121.727 0.203 RESID 313 (R): HA 4.244 4.244 4.318 -0.074 RESID 313 (R): C 176.677 176.677 177.760 -1.083 RESID 313 (R): CA 57.250 57.250 58.178 -0.928 RESID 313 (R): CB 30.578 30.578 30.517 0.061 RESID 313 (R): H 8.234 8.234 8.464 -0.230 RESID 314 (Q): N 120.172 120.172 118.857 1.315 RESID 314 (Q): HA 4.149 4.149 4.221 -0.072 RESID 314 (Q): C 176.188 176.188 177.868 -1.680 RESID 314 (Q): CA 57.285 57.285 58.483 -1.198 RESID 314 (Q): CB 29.197 29.197 27.330 1.867 RESID 314 (Q): H 8.194 8.194 8.231 -0.037 RESID 315 (K): N 120.875 120.875 122.046 -1.171 RESID 315 (K): HA 4.176 4.176 3.966 0.210 RESID 315 (K): C 176.868 176.868 178.403 -1.535 RESID 315 (K): CA 57.175 57.175 59.814 -2.639 RESID 315 (K): CB 32.980 32.980 32.223 0.757 RESID 315 (K): H 8.041 8.041 7.702 0.339 RESID 316 (Y): N 119.630 119.630 118.968 0.662 RESID 316 (Y): HA 4.488 4.488 4.177 0.311 RESID 316 (Y): C 176.607 176.607 178.184 -1.577 RESID 316 (Y): CA 58.849 58.849 61.706 -2.857 RESID 316 (Y): CB 38.701 38.701 37.961 0.740 RESID 316 (Y): H 8.051 8.051 7.697 0.354 RESID 317 (A): N 123.747 123.747 120.942 2.805 RESID 317 (A): HA 4.196 4.196 3.934 0.262 RESID 317 (A): C 179.032 179.032 179.568 -0.536 RESID 317 (A): CA 54.309 54.309 55.462 -1.153 RESID 317 (A): CB 18.668 18.668 17.984 0.684 RESID 317 (A): H 8.319 8.319 8.541 -0.222 RESID 318 (E): N 118.341 118.341 119.072 -0.731 RESID 318 (E): HA 3.965 3.965 3.975 -0.010 RESID 318 (E): C 178.247 178.247 178.910 -0.663 RESID 318 (E): CA 59.706 59.706 59.793 -0.087 RESID 318 (E): CB 29.592 29.592 29.668 -0.076 RESID 318 (E): H 8.581 8.581 8.430 0.151 RESID 319 (E): N 118.808 118.808 118.859 -0.051 RESID 319 (E): HA 4.060 4.060 4.010 0.050 RESID 319 (E): C 178.875 178.875 179.366 -0.491 RESID 319 (E): CA 59.681 59.681 59.273 0.408 RESID 319 (E): CB 29.673 29.673 29.579 0.094 RESID 319 (E): H 8.301 8.301 8.139 0.162 RESID 320 (E): N 119.996 119.996 120.113 -0.117 RESID 320 (E): HA 4.040 4.040 4.122 -0.082 RESID 320 (E): C 178.509 178.509 179.001 -0.492 RESID 320 (E): CA 59.528 59.528 58.875 0.653 RESID 320 (E): CB 29.564 29.564 29.354 0.210 RESID 320 (E): H 8.144 8.144 8.488 -0.344 RESID 321 (L): N 119.147 119.147 121.477 -2.330 RESID 321 (L): HA 4.115 4.115 3.920 0.195 RESID 321 (L): C 178.683 178.683 178.759 -0.076 RESID 321 (L): CA 57.986 57.986 58.599 -0.613 RESID 321 (L): CB 41.942 41.942 41.855 0.087 RESID 321 (L): H 8.018 8.018 8.484 -0.466 RESID 322 (E): N 119.055 119.055 117.600 1.455 RESID 322 (E): HA 4.040 4.040 3.950 0.090 RESID 322 (E): C 179.032 179.032 178.836 0.196 RESID 322 (E): CA 59.595 59.595 59.654 -0.059 RESID 322 (E): CB 29.122 29.122 29.382 -0.260 RESID 322 (E): H 8.082 8.082 8.137 -0.055 RESID 323 (Q): N 118.092 118.092 119.912 -1.820 RESID 323 (Q): HA 4.047 4.047 4.099 -0.052 RESID 323 (Q): C 179.154 179.154 178.678 0.476 RESID 323 (Q): CA 59.318 59.318 58.592 0.726 RESID 323 (Q): CB 28.449 28.449 28.317 0.132 RESID 323 (Q): H 7.841 7.841 8.043 -0.202 RESID 324 (V): N 121.608 121.608 117.124 4.484 RESID 324 (V): HA 3.625 3.625 3.647 -0.022 RESID 324 (V): C 177.497 177.497 177.725 -0.228 RESID 324 (V): CA 66.727 66.727 66.109 0.618 RESID 324 (V): CB 31.670 31.670 31.427 0.243 RESID 324 (V): H 7.997 7.997 8.641 -0.644 RESID 325 (R): N 119.044 119.044 119.373 -0.329 RESID 325 (R): HA 3.904 3.904 4.096 -0.192 RESID 325 (R): C 178.317 178.317 178.529 -0.212 RESID 325 (R): CA 60.599 60.599 59.319 1.280 RESID 325 (R): CB 30.212 30.212 29.836 0.376 RESID 325 (R): H 8.372 8.372 8.023 0.349 RESID 326 (E): N 118.063 118.063 120.079 -2.016 RESID 326 (E): HA 4.094 4.094 4.133 -0.039 RESID 326 (E): C 178.613 178.613 178.870 -0.257 RESID 326 (E): CA 59.313 59.313 58.789 0.524 RESID 326 (E): CB 29.274 29.274 29.033 0.241 RESID 326 (E): H 8.076 8.076 8.511 -0.435 RESID 327 (A): N 123.324 123.324 123.386 -0.062 RESID 327 (A): HA 4.090 4.090 4.124 -0.034 RESID 327 (A): C 180.969 180.969 180.018 0.951 RESID 327 (A): CA 55.584 55.584 55.161 0.423 RESID 327 (A): CB 17.696 17.696 18.222 -0.526 RESID 327 (A): H 8.004 8.004 8.223 -0.219 RESID 328 (L): N 119.249 119.249 119.636 -0.387 RESID 328 (L): HA 4.135 4.135 4.103 0.032 RESID 328 (L): C 179.643 179.643 179.269 0.374 RESID 328 (L): CA 58.193 58.193 57.768 0.425 RESID 328 (L): CB 41.725 41.725 40.958 0.767 RESID 328 (L): H 8.553 8.553 8.085 0.468 RESID 329 (R): N 120.249 120.249 118.575 1.674 RESID 329 (R): HA 4.121 4.121 4.204 -0.083 RESID 329 (R): C 179.503 179.503 179.146 0.357 RESID 329 (R): CA 59.723 59.723 59.716 0.007 RESID 329 (R): CB 30.282 30.282 30.051 0.231 RESID 329 (R): H 8.279 8.279 8.177 0.102 RESID 330 (K): N 119.850 119.850 119.593 0.257 RESID 330 (K): HA 3.953 3.953 4.106 -0.153 RESID 330 (K): C 179.032 179.032 178.888 0.144 RESID 330 (K): CA 59.822 59.822 58.751 1.071 RESID 330 (K): CB 32.437 32.437 31.803 0.634 RESID 330 (K): H 8.084 8.084 8.596 -0.512 RESID 331 (A): N 122.296 122.296 122.484 -0.188 RESID 331 (A): HA 4.072 4.072 4.094 -0.022 RESID 331 (A): C 179.276 179.276 179.592 -0.316 RESID 331 (A): CA 55.218 55.218 55.211 0.007 RESID 331 (A): CB 17.969 17.969 18.439 -0.470 RESID 331 (A): H 8.156 8.156 8.249 -0.093 RESID 332 (E): N 118.063 118.063 119.249 -1.186 RESID 332 (E): HA 3.527 3.527 4.208 -0.681 RESID 332 (E): C 178.142 178.142 179.042 -0.900 RESID 332 (E): CA 59.750 59.750 59.559 0.190 RESID 332 (E): CB 29.014 29.014 29.577 -0.563 RESID 332 (E): H 8.311 8.311 8.256 0.055 RESID 333 (K): N 117.403 117.403 119.758 -2.355 RESID 333 (K): HA 4.006 4.006 4.297 -0.291 RESID 333 (K): C 179.660 179.660 179.023 0.637 RESID 333 (K): CA 58.480 58.480 58.935 -0.455 RESID 333 (K): CB 31.946 31.946 32.198 -0.252 RESID 333 (K): H 7.694 7.694 8.254 -0.560 RESID 334 (E): N 120.483 120.483 120.558 -0.075 RESID 334 (E): HA 4.050 4.050 4.060 -0.010 RESID 334 (E): C 179.102 179.102 178.701 0.401 RESID 334 (E): CA 59.175 59.175 59.255 -0.080 RESID 334 (E): CB 29.152 29.152 29.153 -0.001 RESID 334 (E): H 7.911 7.911 7.925 -0.014 RESID 335 (L): N 120.905 120.905 120.979 -0.074 RESID 335 (L): HA 3.902 3.902 4.140 -0.238 RESID 335 (L): C 179.311 179.311 178.748 0.563 RESID 335 (L): CA 58.231 58.231 58.423 -0.192 RESID 335 (L): CB 41.680 41.680 41.871 -0.191 RESID 335 (L): H 8.179 8.179 8.082 0.097 RESID 336 (E): N 117.321 117.321 119.152 -1.831 RESID 336 (E): HA 3.909 3.909 4.164 -0.255 RESID 336 (E): C 178.369 178.369 179.447 -1.078 RESID 336 (E): CA 58.703 58.703 58.918 -0.215 RESID 336 (E): CB 29.667 29.667 28.944 0.723 RESID 336 (E): H 8.133 8.133 8.693 -0.560 RESID 337 (S): N 112.613 112.613 115.132 -2.519 RESID 337 (S): HA 4.247 4.247 4.186 0.061 RESID 337 (S): C 174.792 174.792 175.971 -1.179 RESID 337 (S): CA 59.939 59.939 61.016 -1.077 RESID 337 (S): CB 63.686 63.686 63.243 0.443 RESID 337 (S): H 7.784 7.784 8.042 -0.258 RESID 338 (H): N 118.649 118.649 120.168 -1.519 RESID 338 (H): HA 4.672 4.672 4.563 0.109 RESID 338 (H): C 174.827 174.827 177.176 -2.349 RESID 338 (H): CA 55.514 55.514 58.079 -2.565 RESID 338 (H): CB 28.796 28.796 30.944 -2.148 RESID 338 (H): H 7.827 7.827 8.181 -0.354 RESID 339 (S): N 115.440 115.440 116.494 -1.054 RESID 339 (S): HA 4.269 4.269 4.368 -0.099 RESID 339 (S): C 175.159 175.159 175.727 -0.568 RESID 339 (S): CA 60.454 60.454 61.231 -0.777 RESID 339 (S): CB 63.508 63.508 62.583 0.925 RESID 339 (S): H 7.950 7.950 8.629 -0.679 RESID 340 (S): N 115.411 115.411 116.967 -1.556 RESID 340 (S): HA 4.334 4.334 4.094 0.240 RESID 340 (S): C 174.531 174.531 174.912 -0.381 RESID 340 (S): CA 59.460 59.460 60.820 -1.360 RESID 340 (S): CB 63.644 63.644 62.735 0.909 RESID 340 (S): H 8.110 8.110 8.024 0.086 RESID 341 (W): N 121.124 121.124 120.755 0.369 RESID 341 (W): HA 4.520 4.520 4.413 0.107 RESID 341 (W): C 175.473 175.473 174.977 0.496 RESID 341 (W): CA 57.359 57.359 58.045 -0.686 RESID 341 (W): CB 29.552 29.552 31.329 -1.777 RESID 341 (W): H 7.937 7.937 7.521 0.416 RESID 342 (Y): N 118.854 118.854 115.483 3.371 RESID 342 (Y): HA 4.485 4.485 4.101 0.384 RESID 342 (Y): C 174.565 174.565 174.784 -0.219 RESID 342 (Y): CA 57.243 57.243 58.428 -1.185 RESID 342 (Y): CB 39.528 39.528 35.921 3.607 RESID 342 (Y): H 7.490 7.490 7.821 -0.331 RESID 343 (A): N 125.050 125.050 127.930 -2.880 RESID 343 (A): CA 51.389 51.389 50.285 1.104 RESID 343 (A): CB 18.275 18.275 20.004 -1.729 RESID 343 (A): H 7.910 7.910 8.315 -0.405 RESID 344 (P): HA 4.225 4.225 4.622 -0.397 RESID 344 (P): C 178.317 178.317 177.811 0.506 RESID 344 (P): CA 65.458 65.458 62.351 3.107 RESID 344 (P): CB 31.514 31.514 32.897 -1.383 RESID 345 (E): N 117.213 117.213 118.722 -1.509 RESID 345 (E): HA 4.029 4.029 4.019 0.010 RESID 345 (E): C 178.177 178.177 178.620 -0.443 RESID 345 (E): CA 59.744 59.744 59.657 0.087 RESID 345 (E): CB 29.133 29.133 29.085 0.048 RESID 345 (E): H 8.846 8.846 8.775 0.071 RESID 346 (A): N 121.754 121.754 121.883 -0.129 RESID 346 (A): HA 4.094 4.094 4.200 -0.106 RESID 346 (A): C 179.398 179.398 179.709 -0.311 RESID 346 (A): CA 55.146 55.146 54.972 0.174 RESID 346 (A): CB 18.576 18.576 17.846 0.730 RESID 346 (A): H 7.827 7.827 8.596 -0.769 RESID 347 (L): N 118.180 118.180 119.297 -1.117 RESID 347 (L): HA 3.782 3.782 4.275 -0.493 RESID 347 (L): C 179.468 179.468 178.778 0.690 RESID 347 (L): CA 58.163 58.163 58.096 0.067 RESID 347 (L): CB 41.915 41.915 42.068 -0.153 RESID 347 (L): H 7.712 7.712 7.875 -0.163 RESID 348 (Q): N 118.557 118.557 119.261 -0.704 RESID 348 (Q): HA 3.933 3.933 3.971 -0.038 RESID 348 (Q): C 178.596 178.596 178.646 -0.050 RESID 348 (Q): CA 59.698 59.698 59.398 0.300 RESID 348 (Q): CB 28.615 28.615 28.623 -0.008 RESID 348 (Q): H 8.080 8.080 8.205 -0.125 RESID 349 (K): N 118.707 118.707 120.438 -1.731 RESID 349 (K): HA 4.062 4.062 4.134 -0.072 RESID 349 (K): C 178.299 178.299 178.362 -0.063 RESID 349 (K): CA 59.581 59.581 59.058 0.523 RESID 349 (K): CB 32.100 32.100 32.165 -0.065 RESID 349 (K): H 7.893 7.893 8.548 -0.655 RESID 350 (W): N 120.963 120.963 121.562 -0.599 RESID 350 (W): HA 4.210 4.210 4.308 -0.098 RESID 350 (W): C 179.084 179.084 177.996 1.088 RESID 350 (W): CA 61.477 61.477 60.670 0.807 RESID 350 (W): CB 29.157 29.157 29.318 -0.161 RESID 350 (W): H 8.231 8.231 8.432 -0.201 RESID 351 (L): N 120.875 120.875 120.793 0.082 RESID 351 (L): HA 4.144 4.144 3.200 0.944 RESID 351 (L): C 178.509 178.509 178.447 0.062 RESID 351 (L): CA 58.257 58.257 56.404 1.853 RESID 351 (L): CB 41.861 41.861 41.570 0.291 RESID 351 (L): H 8.788 8.788 8.064 0.724 RESID 352 (Q): N 116.803 116.803 120.112 -3.309 RESID 352 (Q): HA 3.964 3.964 3.996 -0.032 RESID 352 (Q): C 178.561 178.561 178.336 0.225 RESID 352 (Q): CA 59.567 59.567 59.225 0.342 RESID 352 (Q): CB 28.446 28.446 28.670 -0.224 RESID 352 (Q): H 8.041 8.041 8.210 -0.169 RESID 353 (L): N 121.080 121.080 120.078 1.002 RESID 353 (L): HA 4.051 4.051 4.043 0.008 RESID 353 (L): C 178.666 178.666 179.190 -0.524 RESID 353 (L): CA 58.389 58.389 58.365 0.024 RESID 353 (L): CB 42.170 42.170 41.534 0.636 RESID 353 (L): H 8.344 8.344 8.541 -0.197 RESID 354 (T): N 111.749 111.749 115.503 -3.754 RESID 354 (T): C 175.857 175.857 176.517 -0.660 RESID 354 (T): CA 66.706 66.706 67.280 -0.574 RESID 354 (T): CB 68.681 68.681 67.937 0.744 RESID 354 (T): H 8.188 8.188 8.097 0.091 RESID 355 (H): N 119.352 119.352 121.275 -1.923 RESID 355 (H): CA 59.217 59.217 60.341 -1.124 RESID 355 (H): CB 33.204 33.204 30.157 3.047 RESID 355 (H): H 7.928 7.928 8.568 -0.640 RESID 356 (E): HA 3.924 3.924 3.847 0.077 RESID 356 (E): C 179.154 179.154 179.223 -0.069 RESID 356 (E): CA 59.734 59.734 58.807 0.927 RESID 356 (E): CB 29.227 29.227 29.208 0.019 RESID 357 (V): N 119.311 119.311 119.806 -0.495 RESID 357 (V): HA 3.516 3.516 3.757 -0.241 RESID 357 (V): C 177.479 177.479 177.844 -0.365 RESID 357 (V): CA 66.803 66.803 66.994 -0.191 RESID 357 (V): CB 31.536 31.536 31.960 -0.424 RESID 357 (V): H 8.201 8.201 8.337 -0.136 RESID 358 (E): N 119.674 119.674 120.358 -0.684 RESID 358 (E): HA 4.040 4.040 4.109 -0.069 RESID 358 (E): C 178.892 178.892 179.503 -0.611 RESID 358 (E): CA 60.171 60.171 59.790 0.381 RESID 358 (E): CB 29.422 29.422 29.305 0.117 RESID 358 (E): H 7.975 7.975 8.774 -0.799 RESID 359 (V): N 118.356 118.356 120.873 -2.517 RESID 359 (V): HA 3.631 3.631 4.061 -0.430 RESID 359 (V): C 176.031 176.031 178.265 -2.234 RESID 359 (V): CA 66.749 66.749 65.856 0.893 RESID 359 (V): CB 32.069 32.069 30.964 1.105 RESID 359 (V): H 8.071 8.071 8.228 -0.157 RESID 360 (Q): N 119.015 119.015 120.912 -1.897 RESID 360 (Q): HA 4.127 4.127 3.889 0.238 RESID 360 (Q): C 178.369 178.369 178.263 0.106 RESID 360 (Q): CA 59.037 59.037 58.636 0.401 RESID 360 (Q): CB 28.209 28.209 28.159 0.050 RESID 360 (Q): H 8.073 8.073 8.135 -0.062 RESID 361 (Y): N 120.172 120.172 118.910 1.262 RESID 361 (Y): HA 4.083 4.083 4.130 -0.047 RESID 361 (Y): C 177.200 177.200 177.970 -0.770 RESID 361 (Y): CA 61.748 61.748 61.989 -0.241 RESID 361 (Y): CB 38.352 38.352 38.334 0.018 RESID 361 (Y): H 8.723 8.723 8.777 -0.054 RESID 362 (Y): N 118.707 118.707 120.655 -1.948 RESID 362 (Y): HA 3.973 3.973 4.016 -0.043 RESID 362 (Y): C 177.723 177.723 177.440 0.283 RESID 362 (Y): CA 62.004 62.004 60.889 1.115 RESID 362 (Y): CB 37.937 37.937 37.648 0.290 RESID 362 (Y): H 8.421 8.421 8.625 -0.204 RESID 363 (N): N 117.671 117.671 118.138 -0.467 RESID 363 (N): HA 4.353 4.353 3.736 0.617 RESID 363 (N): C 177.880 177.880 176.925 0.955 RESID 363 (N): CA 56.777 56.777 55.577 1.200 RESID 363 (N): CB 38.580 38.580 37.948 0.632 RESID 363 (N): H 8.305 8.305 7.625 0.680 RESID 364 (I): N 121.461 121.461 120.651 0.810 RESID 364 (I): HA 3.699 3.699 3.714 -0.015 RESID 364 (I): C 178.194 178.194 177.515 0.679 RESID 364 (I): CA 65.098 65.098 64.373 0.725 RESID 364 (I): CB 38.100 38.100 37.557 0.543 RESID 364 (I): H 8.201 8.201 7.894 0.307 RESID 365 (K): N 120.861 120.861 119.125 1.736 RESID 365 (K): HA 4.076 4.076 4.049 0.027 RESID 365 (K): C 179.433 179.433 178.747 0.686 RESID 365 (K): CA 59.315 59.315 59.724 -0.409 RESID 365 (K): CB 31.752 31.752 32.427 -0.675 RESID 365 (K): H 8.103 8.103 8.571 -0.468 RESID 366 (K): N 120.289 120.289 121.079 -0.790 RESID 366 (K): CA 59.630 59.630 59.896 -0.266 RESID 366 (K): CB 32.281 32.281 32.568 -0.287 RESID 366 (K): H 8.297 8.297 8.456 -0.159 RESID 367 (Q): HA 4.083 4.083 3.976 0.107 RESID 367 (Q): C 178.509 178.509 178.374 0.135 RESID 367 (Q): CA 59.022 59.022 58.643 0.379 RESID 367 (Q): CB 28.992 28.992 28.181 0.811 RESID 368 (N): N 117.931 117.931 119.821 -1.890 RESID 368 (N): HA 4.454 4.454 4.401 0.053 RESID 368 (N): C 177.078 177.078 177.354 -0.276 RESID 368 (N): CA 56.001 56.001 55.940 0.061 RESID 368 (N): CB 38.648 38.648 38.194 0.454 RESID 368 (N): H 8.289 8.289 8.185 0.104 RESID 369 (A): N 123.439 123.439 122.715 0.724 RESID 369 (A): HA 4.105 4.105 4.128 -0.023 RESID 369 (A): C 179.800 179.800 179.901 -0.101 RESID 369 (A): CA 55.326 55.326 54.981 0.345 RESID 369 (A): CB 18.150 18.150 18.533 -0.383 RESID 369 (A): H 8.132 8.132 8.532 -0.400 RESID 370 (E): N 117.931 117.931 118.914 -0.983 RESID 370 (E): HA 3.942 3.942 3.919 0.023 RESID 370 (E): C 178.561 178.561 179.094 -0.533 RESID 370 (E): CA 59.533 59.533 59.571 -0.038 RESID 370 (E): CB 29.500 29.500 29.579 -0.080 RESID 370 (E): H 8.262 8.262 8.365 -0.103 RESID 371 (K): N 118.722 118.722 119.765 -1.043 RESID 371 (K): HA 4.013 4.013 3.949 0.064 RESID 371 (K): C 178.215 178.215 178.767 -0.552 RESID 371 (K): CA 59.569 59.569 59.162 0.407 RESID 371 (K): CB 32.353 32.353 32.038 0.315 RESID 371 (K): H 7.974 7.974 8.014 -0.040 RESID 372 (Q): N 117.052 117.052 119.534 -2.482 RESID 372 (Q): HA 4.007 4.007 3.973 0.034 RESID 372 (Q): C 178.317 178.317 178.449 -0.132 RESID 372 (Q): CA 58.653 58.653 59.492 -0.839 RESID 372 (Q): CB 28.578 28.578 28.824 -0.246 RESID 372 (Q): H 7.924 7.924 8.114 -0.190 RESID 373 (L): N 120.216 120.216 120.039 0.177 RESID 373 (L): HA 4.124 4.124 4.025 0.099 RESID 373 (L): C 178.578 178.578 179.146 -0.568 RESID 373 (L): CA 57.866 57.866 57.542 0.324 RESID 373 (L): CB 41.984 41.984 41.812 0.172 RESID 373 (L): H 7.897 7.897 8.374 -0.477 RESID 374 (L): N 119.894 119.894 120.475 -0.581 RESID 374 (L): HA 4.098 4.098 3.895 0.203 RESID 374 (L): C 179.137 179.137 179.021 0.116 RESID 374 (L): CA 57.895 57.895 58.322 -0.427 RESID 374 (L): CB 41.937 41.937 41.603 0.334 RESID 374 (L): H 7.900 7.900 8.248 -0.348 RESID 375 (V): N 118.561 118.561 115.836 2.725 RESID 375 (V): HA 3.770 3.770 3.779 -0.009 RESID 375 (V): C 178.282 178.282 177.391 0.891 RESID 375 (V): CA 65.307 65.307 65.727 -0.420 RESID 375 (V): CB 32.139 32.139 30.878 1.261 RESID 375 (V): H 7.959 7.959 8.061 -0.102 RESID 376 (A): N 123.776 123.776 123.425 0.351 RESID 376 (A): HA 4.166 4.166 4.064 0.102 RESID 376 (A): C 179.625 179.625 179.280 0.345 RESID 376 (A): CA 54.406 54.406 55.373 -0.967 RESID 376 (A): CB 18.263 18.263 18.184 0.079 RESID 376 (A): H 7.973 7.973 8.093 -0.120 RESID 377 (K): N 119.235 119.235 119.370 -0.135 RESID 377 (K): HA 4.083 4.083 4.012 0.071 RESID 377 (K): C 178.212 178.212 178.936 -0.724 RESID 377 (K): CA 58.831 58.831 59.399 -0.568 RESID 377 (K): CB 32.840 32.840 32.281 0.559 RESID 377 (K): H 8.234 8.234 8.526 -0.292 RESID 378 (E): N 119.513 119.513 118.619 0.894 RESID 378 (E): HA 4.127 4.127 4.025 0.102 RESID 378 (E): C 178.578 178.578 179.065 -0.487 RESID 378 (E): CA 58.543 58.543 59.329 -0.786 RESID 378 (E): CB 29.736 29.736 29.423 0.313 RESID 378 (E): H 8.307 8.307 8.140 0.167 RESID 379 (G): N 107.427 107.427 107.183 0.244 RESID 379 (G): C 175.176 175.176 175.877 -0.701 RESID 379 (G): CA 46.613 46.613 46.891 -0.278 RESID 379 (G): H 8.275 8.275 8.239 0.036 RESID 380 (A): N 123.205 123.205 124.229 -1.024 RESID 380 (A): HA 4.162 4.162 4.114 0.048 RESID 380 (A): C 179.154 179.154 180.412 -1.258 RESID 380 (A): CA 54.232 54.232 54.872 -0.640 RESID 380 (A): CB 18.668 18.668 18.386 0.282 RESID 380 (A): H 8.007 8.007 8.529 -0.522 RESID 381 (E): N 117.360 117.360 118.092 -0.732 RESID 381 (E): HA 4.099 4.099 4.065 0.034 RESID 381 (E): C 177.811 177.811 178.746 -0.935 RESID 381 (E): CA 58.259 58.259 58.789 -0.530 RESID 381 (E): CB 29.785 29.785 29.664 0.121 RESID 381 (E): H 8.169 8.169 8.053 0.116 RESID 382 (K): N 118.942 118.942 117.899 1.043 RESID 382 (K): HA 4.075 4.075 4.133 -0.058 RESID 382 (K): C 177.619 177.619 178.984 -1.365 RESID 382 (K): CA 58.343 58.343 58.181 0.162 RESID 382 (K): CB 32.809 32.809 32.433 0.376 RESID 382 (K): H 7.924 7.924 7.830 0.094 RESID 383 (I): N 117.682 117.682 114.791 2.891 RESID 383 (I): C 176.554 176.554 177.959 -1.405 RESID 383 (I): CA 62.277 62.277 63.662 -1.385 RESID 383 (I): CB 38.519 38.519 38.251 0.268 RESID 383 (I): H 7.614 7.614 8.061 -0.447 RESID 384 (K): N 122.252 122.252 119.750 2.502 RESID 384 (K): HA 4.197 4.197 4.282 -0.085 RESID 384 (K): C 176.520 176.520 178.302 -1.782 RESID 384 (K): CA 57.090 57.090 58.412 -1.322 RESID 384 (K): CB 33.078 33.078 32.932 0.146 RESID 384 (K): H 7.878 7.878 8.204 -0.326 RESID 385 (K): N 120.582 120.582 119.536 1.046 RESID 385 (K): HA 4.256 4.256 4.426 -0.170 RESID 385 (K): C 176.066 176.066 175.185 0.881 RESID 385 (K): CA 56.639 56.639 54.829 1.810 RESID 385 (K): CB 33.319 33.319 30.939 2.380 RESID 385 (K): H 7.928 7.928 7.634 0.294 RESID 386 (K): N 122.326 122.326 121.591 0.735 RESID 386 (K): HA 4.248 4.248 4.088 0.160 RESID 386 (K): C 175.298 175.298 175.576 -0.278 RESID 386 (K): CA 56.839 56.839 57.688 -0.849 RESID 386 (K): CB 33.303 33.303 32.968 0.335 RESID 386 (K): H 8.082 8.082 7.174 0.908 N HA C CA CB H RESID -2 (M): -3.527 -0.139 0.098 1.146 -0.130 -0.203 RESID -1 (A): -6.725 -0.137 1.382 0.669 1.403 -0.475 RESID 313 (R): 0.203 -0.074 -1.083 -0.928 0.061 -0.230 RESID 314 (Q): 1.315 -0.072 -1.680 -1.198 1.867 -0.037 RESID 315 (K): -1.171 0.210 -1.535 -2.639 0.757 0.339 RESID 316 (Y): 0.662 0.311 -1.577 -2.857 0.740 0.354 RESID 317 (A): 2.805 0.262 -0.536 -1.153 0.684 -0.222 RESID 318 (E): -0.731 -0.010 -0.663 -0.087 -0.076 0.151 RESID 319 (E): -0.051 0.050 -0.491 0.408 0.094 0.162 RESID 320 (E): -0.117 -0.082 -0.492 0.653 0.210 -0.344 RESID 321 (L): -2.330 0.195 -0.076 -0.613 0.087 -0.466 RESID 322 (E): 1.455 0.090 0.196 -0.059 -0.260 -0.055 RESID 323 (Q): -1.820 -0.052 0.476 0.726 0.132 -0.202 RESID 324 (V): 4.484 -0.022 -0.228 0.618 0.243 -0.644 RESID 325 (R): -0.329 -0.192 -0.212 1.280 0.376 0.349 RESID 326 (E): -2.016 -0.039 -0.257 0.524 0.241 -0.435 RESID 327 (A): -0.062 -0.034 0.951 0.423 -0.526 -0.219 RESID 328 (L): -0.387 0.032 0.374 0.425 0.767 0.468 RESID 329 (R): 1.674 -0.083 0.357 0.007 0.231 0.102 RESID 330 (K): 0.257 -0.153 0.144 1.071 0.634 -0.512 RESID 331 (A): -0.188 -0.022 -0.316 0.007 -0.470 -0.093 RESID 332 (E): -1.186 -0.681 -0.900 0.190 -0.563 0.055 RESID 333 (K): -2.355 -0.291 0.637 -0.455 -0.252 -0.560 RESID 334 (E): -0.075 -0.010 0.401 -0.080 -0.001 -0.014 RESID 335 (L): -0.074 -0.238 0.563 -0.192 -0.191 0.097 RESID 336 (E): -1.831 -0.255 -1.078 -0.215 0.723 -0.560 RESID 337 (S): -2.519 0.061 -1.179 -1.077 0.443 -0.258 RESID 338 (H): -1.519 0.109 -2.349 -2.565 -2.148 -0.354 RESID 339 (S): -1.054 -0.099 -0.568 -0.777 0.925 -0.679 RESID 340 (S): -1.556 0.240 -0.381 -1.360 0.909 0.086 RESID 341 (W): 0.369 0.107 0.496 -0.686 -1.777 0.416 RESID 342 (Y): 3.371 0.384 -0.219 -1.185 3.607 -0.331 RESID 343 (A): -2.880 ----- ----- 1.104 -1.729 -0.405 RESID 344 (P): ----- -0.397 0.506 3.107 -1.383 ----- RESID 345 (E): -1.509 0.010 -0.443 0.087 0.048 0.071 RESID 346 (A): -0.129 -0.106 -0.311 0.174 0.730 -0.769 RESID 347 (L): -1.117 -0.493 0.690 0.067 -0.153 -0.163 RESID 348 (Q): -0.704 -0.038 -0.050 0.300 -0.008 -0.125 RESID 349 (K): -1.731 -0.072 -0.063 0.523 -0.065 -0.655 RESID 350 (W): -0.599 -0.098 1.088 0.807 -0.161 -0.201 RESID 351 (L): 0.082 0.944 0.062 1.853 0.291 0.724 RESID 352 (Q): -3.309 -0.032 0.225 0.342 -0.224 -0.169 RESID 353 (L): 1.002 0.008 -0.524 0.024 0.636 -0.197 RESID 354 (T): -3.754 ----- -0.660 -0.574 0.744 0.091 RESID 355 (H): -1.923 ----- ----- -1.124 3.047 -0.640 RESID 356 (E): ----- 0.077 -0.069 0.927 0.019 ----- RESID 357 (V): -0.495 -0.241 -0.365 -0.191 -0.424 -0.136 RESID 358 (E): -0.684 -0.069 -0.611 0.381 0.117 -0.799 RESID 359 (V): -2.517 -0.430 -2.234 0.893 1.105 -0.157 RESID 360 (Q): -1.897 0.238 0.106 0.401 0.050 -0.062 RESID 361 (Y): 1.262 -0.047 -0.770 -0.241 0.018 -0.054 RESID 362 (Y): -1.948 -0.043 0.283 1.115 0.290 -0.204 RESID 363 (N): -0.467 0.617 0.955 1.200 0.632 0.680 RESID 364 (I): 0.810 -0.015 0.679 0.725 0.543 0.307 RESID 365 (K): 1.736 0.027 0.686 -0.409 -0.675 -0.468 RESID 366 (K): -0.790 ----- ----- -0.266 -0.287 -0.159 RESID 367 (Q): ----- 0.107 0.135 0.379 0.811 ----- RESID 368 (N): -1.890 0.053 -0.276 0.061 0.454 0.104 RESID 369 (A): 0.724 -0.023 -0.101 0.345 -0.383 -0.400 RESID 370 (E): -0.983 0.023 -0.533 -0.038 -0.080 -0.103 RESID 371 (K): -1.043 0.064 -0.552 0.407 0.315 -0.040 RESID 372 (Q): -2.482 0.034 -0.132 -0.839 -0.246 -0.190 RESID 373 (L): 0.177 0.099 -0.568 0.324 0.172 -0.477 RESID 374 (L): -0.581 0.203 0.116 -0.427 0.334 -0.348 RESID 375 (V): 2.725 -0.009 0.891 -0.420 1.261 -0.102 RESID 376 (A): 0.351 0.102 0.345 -0.967 0.079 -0.120 RESID 377 (K): -0.135 0.071 -0.724 -0.568 0.559 -0.292 RESID 378 (E): 0.894 0.102 -0.487 -0.786 0.313 0.167 RESID 379 (G): 0.244 ----- -0.701 -0.278 ----- 0.036 RESID 380 (A): -1.024 0.048 -1.258 -0.640 0.282 -0.522 RESID 381 (E): -0.732 0.034 -0.935 -0.530 0.121 0.116 RESID 382 (K): 1.043 -0.058 -1.365 0.162 0.376 0.094 RESID 383 (I): 2.891 ----- -1.405 -1.385 0.268 -0.447 RESID 384 (K): 2.502 -0.085 -1.782 -1.322 0.146 -0.326 RESID 385 (K): 1.046 -0.170 0.881 1.810 2.380 0.294 RESID 386 (K): 0.735 0.160 -0.278 -0.849 0.335 0.908 DATA CS_STAT_INFO N RMS: 1.843 ppm Count: 73 Average Difference: 0.440 +/- 1.802 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 73 Average Difference: -0.005 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 74 Average Difference: 0.252 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 77 Average Difference: 0.048 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 76 Average Difference: -0.256 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 73 Average Difference: 0.129 +/- 0.348 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.483 0.148 RESID -3 (H): C 174.845 174.845 174.381 0.464 RESID -3 (H): CA 56.103 56.103 56.129 -0.026 RESID -3 (H): CB 29.948 29.948 29.605 0.343 RESID -2 (M): N 121.300 121.300 124.436 -3.136 RESID -2 (M): HA 4.386 4.386 4.728 -0.342 RESID -2 (M): C 175.874 175.874 175.213 0.661 RESID -2 (M): CA 55.898 55.898 53.735 2.163 RESID -2 (M): CB 33.203 33.203 34.690 -1.487 RESID -2 (M): H 8.297 8.297 8.387 -0.090 RESID -1 (A): N 124.904 124.904 126.494 -1.590 RESID -1 (A): HA 4.285 4.285 4.469 -0.184 RESID -1 (A): C 177.793 177.793 176.180 1.613 RESID -1 (A): CA 53.001 53.001 52.780 0.221 RESID -1 (A): CB 19.357 19.357 17.733 1.624 RESID -1 (A): H 8.311 8.311 8.481 -0.170 RESID 313 (R): N 121.930 121.930 122.281 -0.351 RESID 313 (R): HA 4.244 4.244 4.282 -0.038 RESID 313 (R): C 176.677 176.677 177.549 -0.872 RESID 313 (R): CA 57.250 57.250 58.232 -0.982 RESID 313 (R): CB 30.578 30.578 30.252 0.326 RESID 313 (R): H 8.234 8.234 8.255 -0.021 RESID 314 (Q): N 120.172 120.172 118.295 1.877 RESID 314 (Q): HA 4.149 4.149 4.222 -0.073 RESID 314 (Q): C 176.188 176.188 177.768 -1.580 RESID 314 (Q): CA 57.285 57.285 58.524 -1.239 RESID 314 (Q): CB 29.197 29.197 27.739 1.458 RESID 314 (Q): H 8.194 8.194 8.472 -0.278 RESID 315 (K): N 120.875 120.875 121.883 -1.008 RESID 315 (K): HA 4.176 4.176 4.060 0.116 RESID 315 (K): C 176.868 176.868 178.450 -1.582 RESID 315 (K): CA 57.175 57.175 58.683 -1.508 RESID 315 (K): CB 32.980 32.980 31.821 1.159 RESID 315 (K): H 8.041 8.041 7.645 0.396 RESID 316 (Y): N 119.630 119.630 119.178 0.452 RESID 316 (Y): HA 4.488 4.488 4.116 0.372 RESID 316 (Y): C 176.607 176.607 178.058 -1.451 RESID 316 (Y): CA 58.849 58.849 62.109 -3.260 RESID 316 (Y): CB 38.701 38.701 37.881 0.820 RESID 316 (Y): H 8.051 8.051 7.754 0.297 RESID 317 (A): N 123.747 123.747 120.728 3.019 RESID 317 (A): HA 4.196 4.196 3.924 0.272 RESID 317 (A): C 179.032 179.032 179.532 -0.500 RESID 317 (A): CA 54.309 54.309 55.493 -1.184 RESID 317 (A): CB 18.668 18.668 17.954 0.714 RESID 317 (A): H 8.319 8.319 8.625 -0.306 RESID 318 (E): N 118.341 118.341 118.994 -0.653 RESID 318 (E): HA 3.965 3.965 3.982 -0.017 RESID 318 (E): C 178.247 178.247 178.929 -0.682 RESID 318 (E): CA 59.706 59.706 59.649 0.057 RESID 318 (E): CB 29.592 29.592 29.632 -0.040 RESID 318 (E): H 8.581 8.581 8.142 0.439 RESID 319 (E): N 118.808 118.808 119.096 -0.288 RESID 319 (E): HA 4.060 4.060 3.999 0.061 RESID 319 (E): C 178.875 178.875 179.487 -0.612 RESID 319 (E): CA 59.681 59.681 59.184 0.497 RESID 319 (E): CB 29.673 29.673 29.087 0.586 RESID 319 (E): H 8.301 8.301 8.490 -0.189 RESID 320 (E): N 119.996 119.996 119.745 0.251 RESID 320 (E): HA 4.040 4.040 4.107 -0.067 RESID 320 (E): C 178.509 178.509 179.220 -0.711 RESID 320 (E): CA 59.528 59.528 58.663 0.866 RESID 320 (E): CB 29.564 29.564 29.415 0.149 RESID 320 (E): H 8.144 8.144 8.589 -0.445 RESID 321 (L): N 119.147 119.147 121.369 -2.222 RESID 321 (L): HA 4.115 4.115 3.934 0.181 RESID 321 (L): C 178.683 178.683 178.759 -0.076 RESID 321 (L): CA 57.986 57.986 58.491 -0.505 RESID 321 (L): CB 41.942 41.942 41.828 0.114 RESID 321 (L): H 8.018 8.018 8.530 -0.512 RESID 322 (E): N 119.055 119.055 117.566 1.489 RESID 322 (E): HA 4.040 4.040 3.988 0.052 RESID 322 (E): C 179.032 179.032 178.984 0.048 RESID 322 (E): CA 59.595 59.595 59.410 0.185 RESID 322 (E): CB 29.122 29.122 29.394 -0.272 RESID 322 (E): H 8.082 8.082 8.186 -0.104 RESID 323 (Q): N 118.092 118.092 120.489 -2.397 RESID 323 (Q): HA 4.047 4.047 4.065 -0.018 RESID 323 (Q): C 179.154 179.154 178.648 0.506 RESID 323 (Q): CA 59.318 59.318 59.154 0.164 RESID 323 (Q): CB 28.449 28.449 28.869 -0.420 RESID 323 (Q): H 7.841 7.841 8.066 -0.225 RESID 324 (V): N 121.608 121.608 116.861 4.747 RESID 324 (V): HA 3.625 3.625 3.605 0.020 RESID 324 (V): C 177.497 177.497 177.857 -0.360 RESID 324 (V): CA 66.727 66.727 65.969 0.758 RESID 324 (V): CB 31.670 31.670 31.520 0.150 RESID 324 (V): H 7.997 7.997 8.550 -0.553 RESID 325 (R): N 119.044 119.044 119.200 -0.156 RESID 325 (R): HA 3.904 3.904 4.087 -0.183 RESID 325 (R): C 178.317 178.317 178.446 -0.129 RESID 325 (R): CA 60.599 60.599 59.326 1.273 RESID 325 (R): CB 30.212 30.212 29.782 0.430 RESID 325 (R): H 8.372 8.372 8.116 0.256 RESID 326 (E): N 118.063 118.063 120.028 -1.965 RESID 326 (E): HA 4.094 4.094 4.104 -0.010 RESID 326 (E): C 178.613 178.613 178.923 -0.310 RESID 326 (E): CA 59.313 59.313 58.813 0.500 RESID 326 (E): CB 29.274 29.274 29.048 0.226 RESID 326 (E): H 8.076 8.076 8.195 -0.119 RESID 327 (A): N 123.324 123.324 123.389 -0.065 RESID 327 (A): HA 4.090 4.090 4.116 -0.026 RESID 327 (A): C 180.969 180.969 179.941 1.028 RESID 327 (A): CA 55.584 55.584 55.206 0.378 RESID 327 (A): CB 17.696 17.696 18.219 -0.523 RESID 327 (A): H 8.004 8.004 8.263 -0.259 RESID 328 (L): N 119.249 119.249 119.696 -0.447 RESID 328 (L): HA 4.135 4.135 4.086 0.049 RESID 328 (L): C 179.643 179.643 179.309 0.334 RESID 328 (L): CA 58.193 58.193 57.776 0.417 RESID 328 (L): CB 41.725 41.725 40.954 0.771 RESID 328 (L): H 8.553 8.553 8.084 0.469 RESID 329 (R): N 120.249 120.249 118.134 2.115 RESID 329 (R): HA 4.121 4.121 4.001 0.120 RESID 329 (R): C 179.503 179.503 178.738 0.765 RESID 329 (R): CA 59.723 59.723 59.960 -0.237 RESID 329 (R): CB 30.282 30.282 29.938 0.344 RESID 329 (R): H 8.279 8.279 8.134 0.145 RESID 330 (K): N 119.850 119.850 120.634 -0.784 RESID 330 (K): HA 3.953 3.953 4.055 -0.102 RESID 330 (K): C 179.032 179.032 178.608 0.424 RESID 330 (K): CA 59.822 59.822 59.222 0.600 RESID 330 (K): CB 32.437 32.437 32.182 0.255 RESID 330 (K): H 8.084 8.084 8.451 -0.367 RESID 331 (A): N 122.296 122.296 121.458 0.838 RESID 331 (A): HA 4.072 4.072 4.114 -0.042 RESID 331 (A): C 179.276 179.276 180.147 -0.871 RESID 331 (A): CA 55.218 55.218 55.170 0.048 RESID 331 (A): CB 17.969 17.969 18.626 -0.657 RESID 331 (A): H 8.156 8.156 8.241 -0.085 RESID 332 (E): N 118.063 118.063 118.881 -0.818 RESID 332 (E): HA 3.527 3.527 4.197 -0.670 RESID 332 (E): C 178.142 178.142 179.107 -0.965 RESID 332 (E): CA 59.750 59.750 59.578 0.172 RESID 332 (E): CB 29.014 29.014 29.548 -0.534 RESID 332 (E): H 8.311 8.311 8.131 0.180 RESID 333 (K): N 117.403 117.403 120.042 -2.639 RESID 333 (K): HA 4.006 4.006 4.310 -0.304 RESID 333 (K): C 179.660 179.660 179.029 0.631 RESID 333 (K): CA 58.480 58.480 58.804 -0.324 RESID 333 (K): CB 31.946 31.946 32.354 -0.408 RESID 333 (K): H 7.694 7.694 8.397 -0.703 RESID 334 (E): N 120.483 120.483 120.868 -0.385 RESID 334 (E): HA 4.050 4.050 4.059 -0.009 RESID 334 (E): C 179.102 179.102 178.651 0.451 RESID 334 (E): CA 59.175 59.175 59.586 -0.411 RESID 334 (E): CB 29.152 29.152 29.503 -0.351 RESID 334 (E): H 7.911 7.911 8.241 -0.330 RESID 335 (L): N 120.905 120.905 120.904 0.001 RESID 335 (L): HA 3.902 3.902 4.128 -0.226 RESID 335 (L): C 179.311 179.311 179.200 0.111 RESID 335 (L): CA 58.231 58.231 58.488 -0.257 RESID 335 (L): CB 41.680 41.680 41.860 -0.180 RESID 335 (L): H 8.179 8.179 8.141 0.038 RESID 336 (E): N 117.321 117.321 119.524 -2.203 RESID 336 (E): HA 3.909 3.909 4.251 -0.342 RESID 336 (E): C 178.369 178.369 179.258 -0.889 RESID 336 (E): CA 58.703 58.703 59.081 -0.378 RESID 336 (E): CB 29.667 29.667 29.075 0.592 RESID 336 (E): H 8.133 8.133 8.713 -0.580 RESID 337 (S): N 112.613 112.613 115.631 -3.018 RESID 337 (S): HA 4.247 4.247 4.297 -0.050 RESID 337 (S): C 174.792 174.792 175.774 -0.982 RESID 337 (S): CA 59.939 59.939 61.533 -1.595 RESID 337 (S): CB 63.686 63.686 63.350 0.336 RESID 337 (S): H 7.784 7.784 8.072 -0.288 RESID 338 (H): N 118.649 118.649 119.796 -1.147 RESID 338 (H): HA 4.672 4.672 4.502 0.170 RESID 338 (H): C 174.827 174.827 177.294 -2.467 RESID 338 (H): CA 55.514 55.514 58.597 -3.083 RESID 338 (H): CB 28.796 28.796 30.796 -2.000 RESID 338 (H): H 7.827 7.827 8.386 -0.559 RESID 339 (S): N 115.440 115.440 116.065 -0.625 RESID 339 (S): HA 4.269 4.269 4.404 -0.135 RESID 339 (S): C 175.159 175.159 175.665 -0.506 RESID 339 (S): CA 60.454 60.454 61.127 -0.673 RESID 339 (S): CB 63.508 63.508 62.519 0.989 RESID 339 (S): H 7.950 7.950 8.584 -0.634 RESID 340 (S): N 115.411 115.411 117.163 -1.752 RESID 340 (S): HA 4.334 4.334 4.077 0.257 RESID 340 (S): C 174.531 174.531 174.717 -0.186 RESID 340 (S): CA 59.460 59.460 60.767 -1.307 RESID 340 (S): CB 63.644 63.644 62.787 0.857 RESID 340 (S): H 8.110 8.110 7.944 0.166 RESID 341 (W): N 121.124 121.124 120.380 0.744 RESID 341 (W): HA 4.520 4.520 4.419 0.101 RESID 341 (W): C 175.473 175.473 175.016 0.457 RESID 341 (W): CA 57.359 57.359 57.882 -0.523 RESID 341 (W): CB 29.552 29.552 31.506 -1.954 RESID 341 (W): H 7.937 7.937 7.410 0.527 RESID 342 (Y): N 118.854 118.854 115.504 3.350 RESID 342 (Y): HA 4.485 4.485 4.133 0.352 RESID 342 (Y): C 174.565 174.565 174.626 -0.061 RESID 342 (Y): CA 57.243 57.243 58.562 -1.319 RESID 342 (Y): CB 39.528 39.528 36.013 3.515 RESID 342 (Y): H 7.490 7.490 8.044 -0.554 RESID 343 (A): N 125.050 125.050 127.846 -2.796 RESID 343 (A): CA 51.389 51.389 50.034 1.355 RESID 343 (A): CB 18.275 18.275 20.006 -1.731 RESID 343 (A): H 7.910 7.910 8.338 -0.428 RESID 344 (P): HA 4.225 4.225 4.489 -0.264 RESID 344 (P): C 178.317 178.317 178.157 0.160 RESID 344 (P): CA 65.458 65.458 62.439 3.019 RESID 344 (P): CB 31.514 31.514 32.761 -1.247 RESID 345 (E): N 117.213 117.213 119.327 -2.114 RESID 345 (E): HA 4.029 4.029 4.025 0.004 RESID 345 (E): C 178.177 178.177 178.645 -0.468 RESID 345 (E): CA 59.744 59.744 59.547 0.197 RESID 345 (E): CB 29.133 29.133 29.106 0.027 RESID 345 (E): H 8.846 8.846 8.967 -0.121 RESID 346 (A): N 121.754 121.754 121.717 0.037 RESID 346 (A): HA 4.094 4.094 4.212 -0.118 RESID 346 (A): C 179.398 179.398 179.681 -0.283 RESID 346 (A): CA 55.146 55.146 54.894 0.252 RESID 346 (A): CB 18.576 18.576 17.888 0.688 RESID 346 (A): H 7.827 7.827 8.551 -0.724 RESID 347 (L): N 118.180 118.180 119.539 -1.359 RESID 347 (L): HA 3.782 3.782 4.230 -0.448 RESID 347 (L): C 179.468 179.468 178.697 0.771 RESID 347 (L): CA 58.163 58.163 58.143 0.020 RESID 347 (L): CB 41.915 41.915 42.061 -0.146 RESID 347 (L): H 7.712 7.712 7.962 -0.250 RESID 348 (Q): N 118.557 118.557 119.140 -0.583 RESID 348 (Q): HA 3.933 3.933 3.959 -0.026 RESID 348 (Q): C 178.596 178.596 178.630 -0.034 RESID 348 (Q): CA 59.698 59.698 59.364 0.334 RESID 348 (Q): CB 28.615 28.615 28.581 0.034 RESID 348 (Q): H 8.080 8.080 8.111 -0.031 RESID 349 (K): N 118.707 118.707 120.619 -1.912 RESID 349 (K): HA 4.062 4.062 4.098 -0.036 RESID 349 (K): C 178.299 178.299 178.311 -0.012 RESID 349 (K): CA 59.581 59.581 59.381 0.200 RESID 349 (K): CB 32.100 32.100 32.172 -0.072 RESID 349 (K): H 7.893 7.893 8.539 -0.646 RESID 350 (W): N 120.963 120.963 121.367 -0.404 RESID 350 (W): HA 4.210 4.210 4.300 -0.090 RESID 350 (W): C 179.084 179.084 178.067 1.017 RESID 350 (W): CA 61.477 61.477 60.526 0.951 RESID 350 (W): CB 29.157 29.157 29.305 -0.148 RESID 350 (W): H 8.231 8.231 8.346 -0.115 RESID 351 (L): N 120.875 120.875 120.325 0.550 RESID 351 (L): HA 4.144 4.144 3.147 0.997 RESID 351 (L): C 178.509 178.509 178.585 -0.076 RESID 351 (L): CA 58.257 58.257 56.431 1.825 RESID 351 (L): CB 41.861 41.861 41.260 0.602 RESID 351 (L): H 8.788 8.788 8.174 0.614 RESID 352 (Q): N 116.803 116.803 120.198 -3.395 RESID 352 (Q): HA 3.964 3.964 4.020 -0.056 RESID 352 (Q): C 178.561 178.561 178.289 0.272 RESID 352 (Q): CA 59.567 59.567 58.652 0.915 RESID 352 (Q): CB 28.446 28.446 28.151 0.295 RESID 352 (Q): H 8.041 8.041 8.184 -0.143 RESID 353 (L): N 121.080 121.080 119.268 1.812 RESID 353 (L): HA 4.051 4.051 4.095 -0.044 RESID 353 (L): C 178.666 178.666 179.264 -0.598 RESID 353 (L): CA 58.389 58.389 58.091 0.298 RESID 353 (L): CB 42.170 42.170 40.892 1.278 RESID 353 (L): H 8.344 8.344 8.721 -0.377 RESID 354 (T): N 111.749 111.749 115.166 -3.417 RESID 354 (T): C 175.857 175.857 176.473 -0.616 RESID 354 (T): CA 66.706 66.706 67.141 -0.435 RESID 354 (T): CB 68.681 68.681 67.996 0.685 RESID 354 (T): H 8.188 8.188 8.028 0.160 RESID 355 (H): N 119.352 119.352 121.277 -1.925 RESID 355 (H): CA 59.217 59.217 60.439 -1.222 RESID 355 (H): CB 33.204 33.204 29.882 3.322 RESID 355 (H): H 7.928 7.928 8.643 -0.715 RESID 356 (E): HA 3.924 3.924 3.826 0.098 RESID 356 (E): C 179.154 179.154 179.261 -0.107 RESID 356 (E): CA 59.734 59.734 59.037 0.697 RESID 356 (E): CB 29.227 29.227 29.631 -0.404 RESID 357 (V): N 119.311 119.311 119.982 -0.671 RESID 357 (V): HA 3.516 3.516 3.709 -0.193 RESID 357 (V): C 177.479 177.479 177.817 -0.338 RESID 357 (V): CA 66.803 66.803 66.854 -0.051 RESID 357 (V): CB 31.536 31.536 31.962 -0.426 RESID 357 (V): H 8.201 8.201 8.163 0.038 RESID 358 (E): N 119.674 119.674 120.288 -0.614 RESID 358 (E): HA 4.040 4.040 4.123 -0.083 RESID 358 (E): C 178.892 178.892 179.476 -0.584 RESID 358 (E): CA 60.171 60.171 59.791 0.380 RESID 358 (E): CB 29.422 29.422 29.239 0.183 RESID 358 (E): H 7.975 7.975 8.579 -0.604 RESID 359 (V): N 118.356 118.356 120.909 -2.553 RESID 359 (V): HA 3.631 3.631 3.894 -0.263 RESID 359 (V): C 176.031 176.031 178.147 -2.116 RESID 359 (V): CA 66.749 66.749 66.142 0.607 RESID 359 (V): CB 32.069 32.069 31.504 0.565 RESID 359 (V): H 8.071 8.071 8.197 -0.126 RESID 360 (Q): N 119.015 119.015 120.832 -1.817 RESID 360 (Q): HA 4.127 4.127 3.908 0.219 RESID 360 (Q): C 178.369 178.369 178.103 0.266 RESID 360 (Q): CA 59.037 59.037 58.580 0.457 RESID 360 (Q): CB 28.209 28.209 28.054 0.155 RESID 360 (Q): H 8.073 8.073 8.051 0.022 RESID 361 (Y): N 120.172 120.172 119.042 1.130 RESID 361 (Y): HA 4.083 4.083 4.119 -0.036 RESID 361 (Y): C 177.200 177.200 177.989 -0.789 RESID 361 (Y): CA 61.748 61.748 62.118 -0.370 RESID 361 (Y): CB 38.352 38.352 38.335 0.017 RESID 361 (Y): H 8.723 8.723 8.727 -0.004 RESID 362 (Y): N 118.707 118.707 120.788 -2.081 RESID 362 (Y): HA 3.973 3.973 3.999 -0.026 RESID 362 (Y): C 177.723 177.723 177.380 0.343 RESID 362 (Y): CA 62.004 62.004 61.154 0.850 RESID 362 (Y): CB 37.937 37.937 37.674 0.263 RESID 362 (Y): H 8.421 8.421 8.701 -0.280 RESID 363 (N): N 117.671 117.671 118.320 -0.649 RESID 363 (N): HA 4.353 4.353 3.733 0.620 RESID 363 (N): C 177.880 177.880 177.404 0.476 RESID 363 (N): CA 56.777 56.777 55.421 1.356 RESID 363 (N): CB 38.580 38.580 37.871 0.709 RESID 363 (N): H 8.305 8.305 7.709 0.596 RESID 364 (I): N 121.461 121.461 120.433 1.028 RESID 364 (I): HA 3.699 3.699 3.700 -0.001 RESID 364 (I): C 178.194 178.194 177.474 0.720 RESID 364 (I): CA 65.098 65.098 64.359 0.739 RESID 364 (I): CB 38.100 38.100 37.567 0.533 RESID 364 (I): H 8.201 8.201 7.941 0.260 RESID 365 (K): N 120.861 120.861 119.228 1.633 RESID 365 (K): HA 4.076 4.076 4.051 0.025 RESID 365 (K): C 179.433 179.433 178.731 0.702 RESID 365 (K): CA 59.315 59.315 59.813 -0.498 RESID 365 (K): CB 31.752 31.752 32.421 -0.669 RESID 365 (K): H 8.103 8.103 8.626 -0.523 RESID 366 (K): N 120.289 120.289 120.937 -0.648 RESID 366 (K): CA 59.630 59.630 59.833 -0.203 RESID 366 (K): CB 32.281 32.281 32.542 -0.261 RESID 366 (K): H 8.297 8.297 8.391 -0.094 RESID 367 (Q): HA 4.083 4.083 3.974 0.109 RESID 367 (Q): C 178.509 178.509 178.375 0.134 RESID 367 (Q): CA 59.022 59.022 58.678 0.344 RESID 367 (Q): CB 28.992 28.992 28.185 0.807 RESID 368 (N): N 117.931 117.931 119.909 -1.978 RESID 368 (N): HA 4.454 4.454 4.371 0.083 RESID 368 (N): C 177.078 177.078 177.191 -0.113 RESID 368 (N): CA 56.001 56.001 56.203 -0.202 RESID 368 (N): CB 38.648 38.648 38.200 0.448 RESID 368 (N): H 8.289 8.289 8.249 0.040 RESID 369 (A): N 123.439 123.439 122.457 0.982 RESID 369 (A): HA 4.105 4.105 4.089 0.016 RESID 369 (A): C 179.800 179.800 179.936 -0.136 RESID 369 (A): CA 55.326 55.326 55.368 -0.042 RESID 369 (A): CB 18.150 18.150 18.322 -0.172 RESID 369 (A): H 8.132 8.132 8.625 -0.493 RESID 370 (E): N 117.931 117.931 118.465 -0.534 RESID 370 (E): HA 3.942 3.942 3.962 -0.020 RESID 370 (E): C 178.561 178.561 179.180 -0.619 RESID 370 (E): CA 59.533 59.533 59.394 0.139 RESID 370 (E): CB 29.500 29.500 29.617 -0.117 RESID 370 (E): H 8.262 8.262 8.221 0.041 RESID 371 (K): N 118.722 118.722 120.062 -1.340 RESID 371 (K): HA 4.013 4.013 4.049 -0.036 RESID 371 (K): C 178.215 178.215 178.932 -0.717 RESID 371 (K): CA 59.569 59.569 58.726 0.843 RESID 371 (K): CB 32.353 32.353 32.248 0.105 RESID 371 (K): H 7.974 7.974 7.946 0.028 RESID 372 (Q): N 117.052 117.052 119.591 -2.539 RESID 372 (Q): HA 4.007 4.007 4.103 -0.096 RESID 372 (Q): C 178.317 178.317 178.666 -0.349 RESID 372 (Q): CA 58.653 58.653 58.703 -0.050 RESID 372 (Q): CB 28.578 28.578 28.377 0.201 RESID 372 (Q): H 7.924 7.924 8.363 -0.439 RESID 373 (L): N 120.216 120.216 120.244 -0.028 RESID 373 (L): HA 4.124 4.124 4.033 0.091 RESID 373 (L): C 178.578 178.578 179.025 -0.447 RESID 373 (L): CA 57.866 57.866 57.654 0.212 RESID 373 (L): CB 41.984 41.984 41.638 0.346 RESID 373 (L): H 7.897 7.897 8.323 -0.426 RESID 374 (L): N 119.894 119.894 121.173 -1.279 RESID 374 (L): HA 4.098 4.098 4.022 0.076 RESID 374 (L): C 179.137 179.137 178.413 0.724 RESID 374 (L): CA 57.895 57.895 58.230 -0.334 RESID 374 (L): CB 41.937 41.937 41.096 0.841 RESID 374 (L): H 7.900 7.900 8.014 -0.114 RESID 375 (V): N 118.561 118.561 116.068 2.493 RESID 375 (V): HA 3.770 3.770 3.814 -0.044 RESID 375 (V): C 178.282 178.282 177.979 0.303 RESID 375 (V): CA 65.307 65.307 65.972 -0.665 RESID 375 (V): CB 32.139 32.139 30.413 1.726 RESID 375 (V): H 7.959 7.959 8.122 -0.163 RESID 376 (A): N 123.776 123.776 124.029 -0.253 RESID 376 (A): HA 4.166 4.166 4.081 0.085 RESID 376 (A): C 179.625 179.625 179.350 0.275 RESID 376 (A): CA 54.406 54.406 55.376 -0.970 RESID 376 (A): CB 18.263 18.263 18.371 -0.108 RESID 376 (A): H 7.973 7.973 8.261 -0.288 RESID 377 (K): N 119.235 119.235 119.592 -0.357 RESID 377 (K): HA 4.083 4.083 4.019 0.064 RESID 377 (K): C 178.212 178.212 178.979 -0.767 RESID 377 (K): CA 58.831 58.831 59.398 -0.567 RESID 377 (K): CB 32.840 32.840 32.234 0.606 RESID 377 (K): H 8.234 8.234 8.517 -0.283 RESID 378 (E): N 119.513 119.513 118.124 1.389 RESID 378 (E): HA 4.127 4.127 4.135 -0.008 RESID 378 (E): C 178.578 178.578 179.184 -0.606 RESID 378 (E): CA 58.543 58.543 59.234 -0.691 RESID 378 (E): CB 29.736 29.736 29.224 0.511 RESID 378 (E): H 8.307 8.307 8.136 0.171 RESID 379 (G): N 107.427 107.427 107.553 -0.126 RESID 379 (G): C 175.176 175.176 175.990 -0.814 RESID 379 (G): CA 46.613 46.613 47.008 -0.395 RESID 379 (G): H 8.275 8.275 8.197 0.078 RESID 380 (A): N 123.205 123.205 124.818 -1.613 RESID 380 (A): HA 4.162 4.162 3.897 0.265 RESID 380 (A): C 179.154 179.154 179.307 -0.153 RESID 380 (A): CA 54.232 54.232 55.207 -0.975 RESID 380 (A): CB 18.668 18.668 18.654 0.014 RESID 380 (A): H 8.007 8.007 8.665 -0.658 RESID 381 (E): N 117.360 117.360 117.748 -0.388 RESID 381 (E): HA 4.099 4.099 4.067 0.032 RESID 381 (E): C 177.811 177.811 178.654 -0.843 RESID 381 (E): CA 58.259 58.259 58.687 -0.428 RESID 381 (E): CB 29.785 29.785 29.579 0.206 RESID 381 (E): H 8.169 8.169 8.031 0.138 RESID 382 (K): N 118.942 118.942 118.584 0.358 RESID 382 (K): HA 4.075 4.075 4.225 -0.150 RESID 382 (K): C 177.619 177.619 178.924 -1.305 RESID 382 (K): CA 58.343 58.343 57.892 0.451 RESID 382 (K): CB 32.809 32.809 32.739 0.070 RESID 382 (K): H 7.924 7.924 7.843 0.081 RESID 383 (I): N 117.682 117.682 114.570 3.112 RESID 383 (I): C 176.554 176.554 176.985 -0.431 RESID 383 (I): CA 62.277 62.277 63.303 -1.026 RESID 383 (I): CB 38.519 38.519 38.178 0.341 RESID 383 (I): H 7.614 7.614 8.117 -0.503 RESID 384 (K): N 122.252 122.252 118.918 3.334 RESID 384 (K): HA 4.197 4.197 4.294 -0.097 RESID 384 (K): C 176.520 176.520 175.980 0.540 RESID 384 (K): CA 57.090 57.090 55.788 1.302 RESID 384 (K): CB 33.078 33.078 32.397 0.681 RESID 384 (K): H 7.878 7.878 8.219 -0.341 RESID 385 (K): N 120.582 120.582 121.127 -0.545 RESID 385 (K): HA 4.256 4.256 4.159 0.097 RESID 385 (K): C 176.066 176.066 176.607 -0.541 RESID 385 (K): CA 56.639 56.639 56.395 0.243 RESID 385 (K): CB 33.319 33.319 32.076 1.243 RESID 385 (K): H 7.928 7.928 7.486 0.442 RESID 386 (K): N 122.326 122.326 126.489 -4.163 RESID 386 (K): HA 4.248 4.248 4.242 0.006 RESID 386 (K): C 175.298 175.298 176.973 -1.675 RESID 386 (K): CA 56.839 56.839 56.710 0.129 RESID 386 (K): CB 33.303 33.303 32.343 0.960 RESID 386 (K): H 8.082 8.082 8.561 -0.479 N HA C CA CB H RESID -2 (M): -3.136 -0.342 0.661 2.163 -1.487 -0.090 RESID -1 (A): -1.590 -0.184 1.613 0.221 1.624 -0.170 RESID 313 (R): -0.351 -0.038 -0.872 -0.982 0.326 -0.021 RESID 314 (Q): 1.877 -0.073 -1.580 -1.239 1.458 -0.278 RESID 315 (K): -1.008 0.116 -1.582 -1.508 1.159 0.396 RESID 316 (Y): 0.452 0.372 -1.451 -3.260 0.820 0.297 RESID 317 (A): 3.019 0.272 -0.500 -1.184 0.714 -0.306 RESID 318 (E): -0.653 -0.017 -0.682 0.057 -0.040 0.439 RESID 319 (E): -0.288 0.061 -0.612 0.497 0.586 -0.189 RESID 320 (E): 0.251 -0.067 -0.711 0.866 0.149 -0.445 RESID 321 (L): -2.222 0.181 -0.076 -0.505 0.114 -0.512 RESID 322 (E): 1.489 0.052 0.048 0.185 -0.272 -0.104 RESID 323 (Q): -2.397 -0.018 0.506 0.164 -0.420 -0.225 RESID 324 (V): 4.747 0.020 -0.360 0.758 0.150 -0.553 RESID 325 (R): -0.156 -0.183 -0.129 1.273 0.430 0.256 RESID 326 (E): -1.965 -0.010 -0.310 0.500 0.226 -0.119 RESID 327 (A): -0.065 -0.026 1.028 0.378 -0.523 -0.259 RESID 328 (L): -0.447 0.049 0.334 0.417 0.771 0.469 RESID 329 (R): 2.115 0.120 0.765 -0.237 0.344 0.145 RESID 330 (K): -0.784 -0.102 0.424 0.600 0.255 -0.367 RESID 331 (A): 0.838 -0.042 -0.871 0.048 -0.657 -0.085 RESID 332 (E): -0.818 -0.670 -0.965 0.172 -0.534 0.180 RESID 333 (K): -2.639 -0.304 0.631 -0.324 -0.408 -0.703 RESID 334 (E): -0.385 -0.009 0.451 -0.411 -0.351 -0.330 RESID 335 (L): 0.001 -0.226 0.111 -0.257 -0.180 0.038 RESID 336 (E): -2.203 -0.342 -0.889 -0.378 0.592 -0.580 RESID 337 (S): -3.018 -0.050 -0.982 -1.595 0.336 -0.288 RESID 338 (H): -1.147 0.170 -2.467 -3.083 -2.000 -0.559 RESID 339 (S): -0.625 -0.135 -0.506 -0.673 0.989 -0.634 RESID 340 (S): -1.752 0.257 -0.186 -1.307 0.857 0.166 RESID 341 (W): 0.744 0.101 0.457 -0.523 -1.954 0.527 RESID 342 (Y): 3.350 0.352 -0.061 -1.319 3.515 -0.554 RESID 343 (A): -2.796 ----- ----- 1.355 -1.731 -0.428 RESID 344 (P): ----- -0.264 0.160 3.019 -1.247 ----- RESID 345 (E): -2.114 0.004 -0.468 0.197 0.027 -0.121 RESID 346 (A): 0.037 -0.118 -0.283 0.252 0.688 -0.724 RESID 347 (L): -1.359 -0.448 0.771 0.020 -0.146 -0.250 RESID 348 (Q): -0.583 -0.026 -0.034 0.334 0.034 -0.031 RESID 349 (K): -1.912 -0.036 -0.012 0.200 -0.072 -0.646 RESID 350 (W): -0.404 -0.090 1.017 0.951 -0.148 -0.115 RESID 351 (L): 0.550 0.997 -0.076 1.825 0.602 0.614 RESID 352 (Q): -3.395 -0.056 0.272 0.915 0.295 -0.143 RESID 353 (L): 1.812 -0.044 -0.598 0.298 1.278 -0.377 RESID 354 (T): -3.417 ----- -0.616 -0.435 0.685 0.160 RESID 355 (H): -1.925 ----- ----- -1.222 3.322 -0.715 RESID 356 (E): ----- 0.098 -0.107 0.697 -0.404 ----- RESID 357 (V): -0.671 -0.193 -0.338 -0.051 -0.426 0.038 RESID 358 (E): -0.614 -0.083 -0.584 0.380 0.183 -0.604 RESID 359 (V): -2.553 -0.263 -2.116 0.607 0.565 -0.126 RESID 360 (Q): -1.817 0.219 0.266 0.457 0.155 0.022 RESID 361 (Y): 1.130 -0.036 -0.789 -0.370 0.017 -0.004 RESID 362 (Y): -2.081 -0.026 0.343 0.850 0.263 -0.280 RESID 363 (N): -0.649 0.620 0.476 1.356 0.709 0.596 RESID 364 (I): 1.028 -0.001 0.720 0.739 0.533 0.260 RESID 365 (K): 1.633 0.025 0.702 -0.498 -0.669 -0.523 RESID 366 (K): -0.648 ----- ----- -0.203 -0.261 -0.094 RESID 367 (Q): ----- 0.109 0.134 0.344 0.807 ----- RESID 368 (N): -1.978 0.083 -0.113 -0.202 0.448 0.040 RESID 369 (A): 0.982 0.016 -0.136 -0.042 -0.172 -0.493 RESID 370 (E): -0.534 -0.020 -0.619 0.139 -0.117 0.041 RESID 371 (K): -1.340 -0.036 -0.717 0.843 0.105 0.028 RESID 372 (Q): -2.539 -0.096 -0.349 -0.050 0.201 -0.439 RESID 373 (L): -0.028 0.091 -0.447 0.212 0.346 -0.426 RESID 374 (L): -1.279 0.076 0.724 -0.334 0.841 -0.114 RESID 375 (V): 2.493 -0.044 0.303 -0.665 1.726 -0.163 RESID 376 (A): -0.253 0.085 0.275 -0.970 -0.108 -0.288 RESID 377 (K): -0.357 0.064 -0.767 -0.567 0.606 -0.283 RESID 378 (E): 1.389 -0.008 -0.606 -0.691 0.511 0.171 RESID 379 (G): -0.126 ----- -0.814 -0.395 ----- 0.078 RESID 380 (A): -1.613 0.265 -0.153 -0.975 0.014 -0.658 RESID 381 (E): -0.388 0.032 -0.843 -0.428 0.206 0.138 RESID 382 (K): 0.358 -0.150 -1.305 0.451 0.070 0.081 RESID 383 (I): 3.112 ----- -0.431 -1.026 0.341 -0.503 RESID 384 (K): 3.334 -0.097 0.540 1.302 0.681 -0.341 RESID 385 (K): -0.545 0.097 -0.541 0.243 1.243 0.442 RESID 386 (K): -4.163 0.006 -1.675 0.129 0.960 -0.479 DATA CS_STAT_INFO N RMS: 1.831 ppm Count: 73 Average Difference: 0.452 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 73 Average Difference: -0.008 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.781 ppm Count: 74 Average Difference: 0.232 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 77 Average Difference: 0.020 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 76 Average Difference: -0.262 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 73 Average Difference: 0.152 +/- 0.340 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.799 -0.168 RESID -3 (H): C 174.845 174.845 174.020 0.825 RESID -3 (H): CA 56.103 56.103 55.745 0.358 RESID -3 (H): CB 29.948 29.948 29.438 0.510 RESID -2 (M): N 121.300 121.300 121.121 0.179 RESID -2 (M): HA 4.386 4.386 4.643 -0.257 RESID -2 (M): C 175.874 175.874 174.710 1.164 RESID -2 (M): CA 55.898 55.898 54.943 0.955 RESID -2 (M): CB 33.203 33.203 35.671 -2.468 RESID -2 (M): H 8.297 8.297 8.257 0.040 RESID -1 (A): N 124.904 124.904 126.328 -1.424 RESID -1 (A): HA 4.285 4.285 4.585 -0.300 RESID -1 (A): C 177.793 177.793 176.007 1.786 RESID -1 (A): CA 53.001 53.001 52.539 0.462 RESID -1 (A): CB 19.357 19.357 18.490 0.867 RESID -1 (A): H 8.311 8.311 8.380 -0.069 RESID 313 (R): N 121.930 121.930 122.760 -0.830 RESID 313 (R): HA 4.244 4.244 4.147 0.097 RESID 313 (R): C 176.677 176.677 178.084 -1.407 RESID 313 (R): CA 57.250 57.250 58.118 -0.868 RESID 313 (R): CB 30.578 30.578 30.236 0.342 RESID 313 (R): H 8.234 8.234 8.565 -0.331 RESID 314 (Q): N 120.172 120.172 118.849 1.323 RESID 314 (Q): HA 4.149 4.149 4.079 0.070 RESID 314 (Q): C 176.188 176.188 178.149 -1.961 RESID 314 (Q): CA 57.285 57.285 59.602 -2.317 RESID 314 (Q): CB 29.197 29.197 28.019 1.178 RESID 314 (Q): H 8.194 8.194 8.728 -0.534 RESID 315 (K): N 120.875 120.875 120.664 0.211 RESID 315 (K): HA 4.176 4.176 3.968 0.208 RESID 315 (K): C 176.868 176.868 178.923 -2.055 RESID 315 (K): CA 57.175 57.175 59.603 -2.428 RESID 315 (K): CB 32.980 32.980 32.040 0.940 RESID 315 (K): H 8.041 8.041 7.868 0.173 RESID 316 (Y): N 119.630 119.630 118.522 1.108 RESID 316 (Y): HA 4.488 4.488 4.118 0.370 RESID 316 (Y): C 176.607 176.607 178.117 -1.510 RESID 316 (Y): CA 58.849 58.849 61.408 -2.559 RESID 316 (Y): CB 38.701 38.701 37.898 0.803 RESID 316 (Y): H 8.051 8.051 7.820 0.231 RESID 317 (A): N 123.747 123.747 122.016 1.731 RESID 317 (A): HA 4.196 4.196 3.993 0.203 RESID 317 (A): C 179.032 179.032 179.727 -0.695 RESID 317 (A): CA 54.309 54.309 55.274 -0.965 RESID 317 (A): CB 18.668 18.668 18.185 0.483 RESID 317 (A): H 8.319 8.319 8.524 -0.205 RESID 318 (E): N 118.341 118.341 118.634 -0.293 RESID 318 (E): HA 3.965 3.965 3.983 -0.018 RESID 318 (E): C 178.247 178.247 179.350 -1.103 RESID 318 (E): CA 59.706 59.706 59.612 0.094 RESID 318 (E): CB 29.592 29.592 29.585 0.006 RESID 318 (E): H 8.581 8.581 8.222 0.359 RESID 319 (E): N 118.808 118.808 119.320 -0.512 RESID 319 (E): HA 4.060 4.060 4.050 0.010 RESID 319 (E): C 178.875 178.875 179.348 -0.473 RESID 319 (E): CA 59.681 59.681 59.248 0.433 RESID 319 (E): CB 29.673 29.673 29.099 0.574 RESID 319 (E): H 8.301 8.301 8.609 -0.308 RESID 320 (E): N 119.996 119.996 120.708 -0.712 RESID 320 (E): HA 4.040 4.040 4.165 -0.125 RESID 320 (E): C 178.509 178.509 179.225 -0.716 RESID 320 (E): CA 59.528 59.528 58.812 0.716 RESID 320 (E): CB 29.564 29.564 29.722 -0.158 RESID 320 (E): H 8.144 8.144 8.412 -0.268 RESID 321 (L): N 119.147 119.147 121.014 -1.867 RESID 321 (L): HA 4.115 4.115 3.891 0.224 RESID 321 (L): C 178.683 178.683 178.483 0.200 RESID 321 (L): CA 57.986 57.986 58.243 -0.257 RESID 321 (L): CB 41.942 41.942 42.095 -0.153 RESID 321 (L): H 8.018 8.018 8.369 -0.351 RESID 322 (E): N 119.055 119.055 117.537 1.518 RESID 322 (E): HA 4.040 4.040 3.919 0.121 RESID 322 (E): C 179.032 179.032 178.585 0.447 RESID 322 (E): CA 59.595 59.595 59.093 0.502 RESID 322 (E): CB 29.122 29.122 28.893 0.229 RESID 322 (E): H 8.082 8.082 8.117 -0.035 RESID 323 (Q): N 118.092 118.092 120.646 -2.554 RESID 323 (Q): HA 4.047 4.047 4.027 0.020 RESID 323 (Q): C 179.154 179.154 178.559 0.595 RESID 323 (Q): CA 59.318 59.318 58.995 0.323 RESID 323 (Q): CB 28.449 28.449 28.953 -0.504 RESID 323 (Q): H 7.841 7.841 8.169 -0.328 RESID 324 (V): N 121.608 121.608 117.253 4.355 RESID 324 (V): HA 3.625 3.625 3.686 -0.061 RESID 324 (V): C 177.497 177.497 177.978 -0.481 RESID 324 (V): CA 66.727 66.727 66.156 0.571 RESID 324 (V): CB 31.670 31.670 30.763 0.907 RESID 324 (V): H 7.997 7.997 8.538 -0.541 RESID 325 (R): N 119.044 119.044 119.854 -0.810 RESID 325 (R): HA 3.904 3.904 4.051 -0.147 RESID 325 (R): C 178.317 178.317 178.505 -0.188 RESID 325 (R): CA 60.599 60.599 59.488 1.111 RESID 325 (R): CB 30.212 30.212 29.704 0.508 RESID 325 (R): H 8.372 8.372 8.008 0.364 RESID 326 (E): N 118.063 118.063 120.279 -2.216 RESID 326 (E): HA 4.094 4.094 4.116 -0.022 RESID 326 (E): C 178.613 178.613 178.885 -0.272 RESID 326 (E): CA 59.313 59.313 58.789 0.524 RESID 326 (E): CB 29.274 29.274 29.125 0.148 RESID 326 (E): H 8.076 8.076 8.411 -0.335 RESID 327 (A): N 123.324 123.324 123.510 -0.186 RESID 327 (A): HA 4.090 4.090 4.078 0.012 RESID 327 (A): C 180.969 180.969 180.047 0.922 RESID 327 (A): CA 55.584 55.584 55.289 0.294 RESID 327 (A): CB 17.696 17.696 18.168 -0.472 RESID 327 (A): H 8.004 8.004 8.594 -0.590 RESID 328 (L): N 119.249 119.249 119.326 -0.077 RESID 328 (L): HA 4.135 4.135 4.094 0.041 RESID 328 (L): C 179.643 179.643 179.297 0.346 RESID 328 (L): CA 58.193 58.193 57.801 0.392 RESID 328 (L): CB 41.725 41.725 40.968 0.756 RESID 328 (L): H 8.553 8.553 8.064 0.489 RESID 329 (R): N 120.249 120.249 118.544 1.705 RESID 329 (R): HA 4.121 4.121 4.278 -0.157 RESID 329 (R): C 179.503 179.503 179.224 0.279 RESID 329 (R): CA 59.723 59.723 59.390 0.333 RESID 329 (R): CB 30.282 30.282 30.111 0.171 RESID 329 (R): H 8.279 8.279 8.069 0.210 RESID 330 (K): N 119.850 119.850 119.294 0.556 RESID 330 (K): HA 3.953 3.953 4.112 -0.159 RESID 330 (K): C 179.032 179.032 178.745 0.287 RESID 330 (K): CA 59.822 59.822 58.414 1.408 RESID 330 (K): CB 32.437 32.437 31.592 0.845 RESID 330 (K): H 8.084 8.084 8.740 -0.656 RESID 331 (A): N 122.296 122.296 122.205 0.091 RESID 331 (A): HA 4.072 4.072 4.163 -0.091 RESID 331 (A): C 179.276 179.276 180.064 -0.788 RESID 331 (A): CA 55.218 55.218 55.240 -0.022 RESID 331 (A): CB 17.969 17.969 18.378 -0.409 RESID 331 (A): H 8.156 8.156 8.158 -0.002 RESID 332 (E): N 118.063 118.063 118.860 -0.797 RESID 332 (E): HA 3.527 3.527 4.201 -0.674 RESID 332 (E): C 178.142 178.142 179.039 -0.897 RESID 332 (E): CA 59.750 59.750 59.507 0.243 RESID 332 (E): CB 29.014 29.014 29.504 -0.490 RESID 332 (E): H 8.311 8.311 8.141 0.170 RESID 333 (K): N 117.403 117.403 120.147 -2.744 RESID 333 (K): HA 4.006 4.006 4.381 -0.375 RESID 333 (K): C 179.660 179.660 179.140 0.520 RESID 333 (K): CA 58.480 58.480 58.712 -0.232 RESID 333 (K): CB 31.946 31.946 32.315 -0.369 RESID 333 (K): H 7.694 7.694 8.389 -0.695 RESID 334 (E): N 120.483 120.483 120.549 -0.066 RESID 334 (E): HA 4.050 4.050 4.076 -0.026 RESID 334 (E): C 179.102 179.102 178.823 0.279 RESID 334 (E): CA 59.175 59.175 59.247 -0.072 RESID 334 (E): CB 29.152 29.152 29.072 0.080 RESID 334 (E): H 7.911 7.911 7.993 -0.082 RESID 335 (L): N 120.905 120.905 120.922 -0.017 RESID 335 (L): HA 3.902 3.902 4.147 -0.245 RESID 335 (L): C 179.311 179.311 178.746 0.565 RESID 335 (L): CA 58.231 58.231 58.477 -0.246 RESID 335 (L): CB 41.680 41.680 41.663 0.017 RESID 335 (L): H 8.179 8.179 8.085 0.094 RESID 336 (E): N 117.321 117.321 118.812 -1.491 RESID 336 (E): HA 3.909 3.909 4.185 -0.276 RESID 336 (E): C 178.369 178.369 179.992 -1.623 RESID 336 (E): CA 58.703 58.703 58.987 -0.284 RESID 336 (E): CB 29.667 29.667 29.095 0.572 RESID 336 (E): H 8.133 8.133 8.591 -0.458 RESID 337 (S): N 112.613 112.613 115.486 -2.873 RESID 337 (S): HA 4.247 4.247 4.331 -0.084 RESID 337 (S): C 174.792 174.792 175.535 -0.743 RESID 337 (S): CA 59.939 59.939 60.929 -0.990 RESID 337 (S): CB 63.686 63.686 63.053 0.633 RESID 337 (S): H 7.784 7.784 8.444 -0.660 RESID 338 (H): N 118.649 118.649 119.744 -1.095 RESID 338 (H): HA 4.672 4.672 4.765 -0.093 RESID 338 (H): C 174.827 174.827 177.077 -2.250 RESID 338 (H): CA 55.514 55.514 58.415 -2.901 RESID 338 (H): CB 28.796 28.796 31.230 -2.434 RESID 338 (H): H 7.827 7.827 8.257 -0.430 RESID 339 (S): N 115.440 115.440 116.670 -1.230 RESID 339 (S): HA 4.269 4.269 4.310 -0.041 RESID 339 (S): C 175.159 175.159 175.713 -0.554 RESID 339 (S): CA 60.454 60.454 60.701 -0.247 RESID 339 (S): CB 63.508 63.508 62.050 1.458 RESID 339 (S): H 7.950 7.950 8.584 -0.634 RESID 340 (S): N 115.411 115.411 117.356 -1.945 RESID 340 (S): HA 4.334 4.334 4.078 0.256 RESID 340 (S): C 174.531 174.531 175.306 -0.775 RESID 340 (S): CA 59.460 59.460 61.071 -1.611 RESID 340 (S): CB 63.644 63.644 62.795 0.849 RESID 340 (S): H 8.110 8.110 7.953 0.157 RESID 341 (W): N 121.124 121.124 121.321 -0.197 RESID 341 (W): HA 4.520 4.520 4.404 0.116 RESID 341 (W): C 175.473 175.473 175.106 0.367 RESID 341 (W): CA 57.359 57.359 58.044 -0.685 RESID 341 (W): CB 29.552 29.552 31.087 -1.535 RESID 341 (W): H 7.937 7.937 7.589 0.348 RESID 342 (Y): N 118.854 118.854 115.246 3.608 RESID 342 (Y): HA 4.485 4.485 4.001 0.484 RESID 342 (Y): C 174.565 174.565 174.310 0.255 RESID 342 (Y): CA 57.243 57.243 58.201 -0.958 RESID 342 (Y): CB 39.528 39.528 35.992 3.536 RESID 342 (Y): H 7.490 7.490 8.062 -0.572 RESID 343 (A): N 125.050 125.050 128.455 -3.405 RESID 343 (A): CA 51.389 51.389 50.672 0.717 RESID 343 (A): CB 18.275 18.275 19.809 -1.534 RESID 343 (A): H 7.910 7.910 8.285 -0.375 RESID 344 (P): HA 4.225 4.225 4.502 -0.277 RESID 344 (P): C 178.317 178.317 178.006 0.311 RESID 344 (P): CA 65.458 65.458 62.669 2.789 RESID 344 (P): CB 31.514 31.514 32.769 -1.255 RESID 345 (E): N 117.213 117.213 119.201 -1.988 RESID 345 (E): HA 4.029 4.029 4.042 -0.013 RESID 345 (E): C 178.177 178.177 178.665 -0.488 RESID 345 (E): CA 59.744 59.744 59.963 -0.219 RESID 345 (E): CB 29.133 29.133 29.232 -0.099 RESID 345 (E): H 8.846 8.846 8.764 0.082 RESID 346 (A): N 121.754 121.754 121.377 0.377 RESID 346 (A): HA 4.094 4.094 4.200 -0.106 RESID 346 (A): C 179.398 179.398 179.739 -0.341 RESID 346 (A): CA 55.146 55.146 54.926 0.220 RESID 346 (A): CB 18.576 18.576 17.834 0.743 RESID 346 (A): H 7.827 7.827 8.586 -0.759 RESID 347 (L): N 118.180 118.180 119.290 -1.110 RESID 347 (L): HA 3.782 3.782 4.248 -0.466 RESID 347 (L): C 179.468 179.468 178.750 0.718 RESID 347 (L): CA 58.163 58.163 58.028 0.135 RESID 347 (L): CB 41.915 41.915 42.019 -0.104 RESID 347 (L): H 7.712 7.712 7.836 -0.124 RESID 348 (Q): N 118.557 118.557 119.240 -0.683 RESID 348 (Q): HA 3.933 3.933 3.946 -0.013 RESID 348 (Q): C 178.596 178.596 178.517 0.079 RESID 348 (Q): CA 59.698 59.698 59.336 0.362 RESID 348 (Q): CB 28.615 28.615 28.574 0.041 RESID 348 (Q): H 8.080 8.080 8.154 -0.074 RESID 349 (K): N 118.707 118.707 120.708 -2.001 RESID 349 (K): HA 4.062 4.062 4.076 -0.014 RESID 349 (K): C 178.299 178.299 178.333 -0.034 RESID 349 (K): CA 59.581 59.581 59.251 0.330 RESID 349 (K): CB 32.100 32.100 32.164 -0.064 RESID 349 (K): H 7.893 7.893 8.453 -0.560 RESID 350 (W): N 120.963 120.963 120.981 -0.018 RESID 350 (W): HA 4.210 4.210 4.316 -0.106 RESID 350 (W): C 179.084 179.084 178.122 0.962 RESID 350 (W): CA 61.477 61.477 60.462 1.015 RESID 350 (W): CB 29.157 29.157 29.403 -0.246 RESID 350 (W): H 8.231 8.231 8.347 -0.116 RESID 351 (L): N 120.875 120.875 120.805 0.070 RESID 351 (L): HA 4.144 4.144 3.244 0.900 RESID 351 (L): C 178.509 178.509 178.579 -0.070 RESID 351 (L): CA 58.257 58.257 56.612 1.645 RESID 351 (L): CB 41.861 41.861 41.252 0.610 RESID 351 (L): H 8.788 8.788 8.117 0.671 RESID 352 (Q): N 116.803 116.803 119.956 -3.153 RESID 352 (Q): HA 3.964 3.964 4.033 -0.069 RESID 352 (Q): C 178.561 178.561 178.348 0.213 RESID 352 (Q): CA 59.567 59.567 58.716 0.851 RESID 352 (Q): CB 28.446 28.446 28.189 0.257 RESID 352 (Q): H 8.041 8.041 8.190 -0.149 RESID 353 (L): N 121.080 121.080 119.625 1.455 RESID 353 (L): HA 4.051 4.051 4.045 0.006 RESID 353 (L): C 178.666 178.666 179.067 -0.401 RESID 353 (L): CA 58.389 58.389 58.362 0.027 RESID 353 (L): CB 42.170 42.170 41.610 0.560 RESID 353 (L): H 8.344 8.344 8.438 -0.094 RESID 354 (T): N 111.749 111.749 115.253 -3.504 RESID 354 (T): C 175.857 175.857 176.320 -0.463 RESID 354 (T): CA 66.706 66.706 67.361 -0.654 RESID 354 (T): CB 68.681 68.681 68.030 0.651 RESID 354 (T): H 8.188 8.188 8.086 0.102 RESID 355 (H): N 119.352 119.352 120.988 -1.636 RESID 355 (H): CA 59.217 59.217 60.201 -0.984 RESID 355 (H): CB 33.204 33.204 30.065 3.139 RESID 355 (H): H 7.928 7.928 8.574 -0.646 RESID 356 (E): HA 3.924 3.924 3.744 0.180 RESID 356 (E): C 179.154 179.154 179.036 0.118 RESID 356 (E): CA 59.734 59.734 59.313 0.421 RESID 356 (E): CB 29.227 29.227 29.546 -0.319 RESID 357 (V): N 119.311 119.311 119.816 -0.505 RESID 357 (V): HA 3.516 3.516 3.785 -0.269 RESID 357 (V): C 177.479 177.479 178.237 -0.758 RESID 357 (V): CA 66.803 66.803 66.479 0.324 RESID 357 (V): CB 31.536 31.536 31.406 0.130 RESID 357 (V): H 8.201 8.201 8.209 -0.008 RESID 358 (E): N 119.674 119.674 120.402 -0.728 RESID 358 (E): HA 4.040 4.040 4.155 -0.115 RESID 358 (E): C 178.892 178.892 179.682 -0.790 RESID 358 (E): CA 60.171 60.171 59.807 0.364 RESID 358 (E): CB 29.422 29.422 29.234 0.188 RESID 358 (E): H 7.975 7.975 8.631 -0.656 RESID 359 (V): N 118.356 118.356 121.078 -2.722 RESID 359 (V): HA 3.631 3.631 3.921 -0.290 RESID 359 (V): C 176.031 176.031 178.234 -2.203 RESID 359 (V): CA 66.749 66.749 66.166 0.583 RESID 359 (V): CB 32.069 32.069 31.591 0.478 RESID 359 (V): H 8.071 8.071 8.156 -0.085 RESID 360 (Q): N 119.015 119.015 120.586 -1.571 RESID 360 (Q): HA 4.127 4.127 3.943 0.184 RESID 360 (Q): C 178.369 178.369 178.151 0.218 RESID 360 (Q): CA 59.037 59.037 58.433 0.604 RESID 360 (Q): CB 28.209 28.209 28.077 0.132 RESID 360 (Q): H 8.073 8.073 8.247 -0.174 RESID 361 (Y): N 120.172 120.172 119.247 0.925 RESID 361 (Y): HA 4.083 4.083 4.125 -0.042 RESID 361 (Y): C 177.200 177.200 177.960 -0.760 RESID 361 (Y): CA 61.748 61.748 62.156 -0.408 RESID 361 (Y): CB 38.352 38.352 38.276 0.076 RESID 361 (Y): H 8.723 8.723 8.730 -0.007 RESID 362 (Y): N 118.707 118.707 120.273 -1.566 RESID 362 (Y): HA 3.973 3.973 4.021 -0.048 RESID 362 (Y): C 177.723 177.723 177.243 0.480 RESID 362 (Y): CA 62.004 62.004 60.822 1.182 RESID 362 (Y): CB 37.937 37.937 37.630 0.307 RESID 362 (Y): H 8.421 8.421 8.562 -0.141 RESID 363 (N): N 117.671 117.671 118.387 -0.716 RESID 363 (N): HA 4.353 4.353 3.714 0.639 RESID 363 (N): C 177.880 177.880 177.475 0.405 RESID 363 (N): CA 56.777 56.777 55.799 0.978 RESID 363 (N): CB 38.580 38.580 38.497 0.083 RESID 363 (N): H 8.305 8.305 7.566 0.739 RESID 364 (I): N 121.461 121.461 121.138 0.323 RESID 364 (I): HA 3.699 3.699 3.711 -0.012 RESID 364 (I): C 178.194 178.194 177.303 0.891 RESID 364 (I): CA 65.098 65.098 64.545 0.553 RESID 364 (I): CB 38.100 38.100 37.671 0.429 RESID 364 (I): H 8.201 8.201 8.045 0.156 RESID 365 (K): N 120.861 120.861 119.219 1.642 RESID 365 (K): HA 4.076 4.076 4.018 0.058 RESID 365 (K): C 179.433 179.433 178.719 0.714 RESID 365 (K): CA 59.315 59.315 59.988 -0.673 RESID 365 (K): CB 31.752 31.752 32.371 -0.619 RESID 365 (K): H 8.103 8.103 8.632 -0.529 RESID 366 (K): N 120.289 120.289 120.743 -0.454 RESID 366 (K): CA 59.630 59.630 59.889 -0.259 RESID 366 (K): CB 32.281 32.281 32.540 -0.259 RESID 366 (K): H 8.297 8.297 8.412 -0.115 RESID 367 (Q): HA 4.083 4.083 3.982 0.101 RESID 367 (Q): C 178.509 178.509 178.510 -0.001 RESID 367 (Q): CA 59.022 59.022 58.689 0.333 RESID 367 (Q): CB 28.992 28.992 28.225 0.767 RESID 368 (N): N 117.931 117.931 119.397 -1.466 RESID 368 (N): HA 4.454 4.454 4.412 0.042 RESID 368 (N): C 177.078 177.078 177.639 -0.561 RESID 368 (N): CA 56.001 56.001 56.339 -0.338 RESID 368 (N): CB 38.648 38.648 38.545 0.103 RESID 368 (N): H 8.289 8.289 8.316 -0.027 RESID 369 (A): N 123.439 123.439 123.897 -0.458 RESID 369 (A): HA 4.105 4.105 4.084 0.021 RESID 369 (A): C 179.800 179.800 179.684 0.116 RESID 369 (A): CA 55.326 55.326 55.247 0.079 RESID 369 (A): CB 18.150 18.150 18.453 -0.303 RESID 369 (A): H 8.132 8.132 8.788 -0.656 RESID 370 (E): N 117.931 117.931 118.470 -0.539 RESID 370 (E): HA 3.942 3.942 3.954 -0.012 RESID 370 (E): C 178.561 178.561 179.226 -0.665 RESID 370 (E): CA 59.533 59.533 59.429 0.104 RESID 370 (E): CB 29.500 29.500 29.570 -0.070 RESID 370 (E): H 8.262 8.262 8.272 -0.010 RESID 371 (K): N 118.722 118.722 119.894 -1.172 RESID 371 (K): HA 4.013 4.013 4.060 -0.047 RESID 371 (K): C 178.215 178.215 178.702 -0.487 RESID 371 (K): CA 59.569 59.569 58.601 0.968 RESID 371 (K): CB 32.353 32.353 32.220 0.133 RESID 371 (K): H 7.974 7.974 7.935 0.039 RESID 372 (Q): N 117.052 117.052 119.677 -2.625 RESID 372 (Q): HA 4.007 4.007 3.993 0.014 RESID 372 (Q): C 178.317 178.317 178.383 -0.066 RESID 372 (Q): CA 58.653 58.653 59.442 -0.789 RESID 372 (Q): CB 28.578 28.578 28.856 -0.278 RESID 372 (Q): H 7.924 7.924 8.338 -0.414 RESID 373 (L): N 120.216 120.216 120.405 -0.189 RESID 373 (L): HA 4.124 4.124 4.047 0.077 RESID 373 (L): C 178.578 178.578 179.102 -0.524 RESID 373 (L): CA 57.866 57.866 57.617 0.249 RESID 373 (L): CB 41.984 41.984 41.776 0.208 RESID 373 (L): H 7.897 7.897 8.635 -0.738 RESID 374 (L): N 119.894 119.894 121.303 -1.409 RESID 374 (L): HA 4.098 4.098 4.030 0.068 RESID 374 (L): C 179.137 179.137 178.879 0.258 RESID 374 (L): CA 57.895 57.895 58.369 -0.474 RESID 374 (L): CB 41.937 41.937 41.052 0.885 RESID 374 (L): H 7.900 7.900 7.998 -0.098 RESID 375 (V): N 118.561 118.561 115.602 2.959 RESID 375 (V): HA 3.770 3.770 3.962 -0.192 RESID 375 (V): C 178.282 178.282 178.276 0.006 RESID 375 (V): CA 65.307 65.307 65.318 -0.011 RESID 375 (V): CB 32.139 32.139 30.300 1.839 RESID 375 (V): H 7.959 7.959 8.088 -0.129 RESID 376 (A): N 123.776 123.776 123.638 0.138 RESID 376 (A): HA 4.166 4.166 4.059 0.107 RESID 376 (A): C 179.625 179.625 179.451 0.174 RESID 376 (A): CA 54.406 54.406 55.365 -0.959 RESID 376 (A): CB 18.263 18.263 18.290 -0.027 RESID 376 (A): H 7.973 7.973 8.266 -0.293 RESID 377 (K): N 119.235 119.235 119.576 -0.341 RESID 377 (K): HA 4.083 4.083 4.005 0.078 RESID 377 (K): C 178.212 178.212 178.850 -0.638 RESID 377 (K): CA 58.831 58.831 59.399 -0.568 RESID 377 (K): CB 32.840 32.840 32.206 0.634 RESID 377 (K): H 8.234 8.234 8.488 -0.254 RESID 378 (E): N 119.513 119.513 118.396 1.117 RESID 378 (E): HA 4.127 4.127 4.031 0.096 RESID 378 (E): C 178.578 178.578 179.119 -0.541 RESID 378 (E): CA 58.543 58.543 59.162 -0.619 RESID 378 (E): CB 29.736 29.736 29.482 0.254 RESID 378 (E): H 8.307 8.307 8.160 0.147 RESID 379 (G): N 107.427 107.427 107.122 0.305 RESID 379 (G): C 175.176 175.176 175.863 -0.687 RESID 379 (G): CA 46.613 46.613 46.852 -0.239 RESID 379 (G): H 8.275 8.275 8.231 0.044 RESID 380 (A): N 123.205 123.205 124.389 -1.184 RESID 380 (A): HA 4.162 4.162 4.095 0.067 RESID 380 (A): C 179.154 179.154 179.781 -0.627 RESID 380 (A): CA 54.232 54.232 54.993 -0.761 RESID 380 (A): CB 18.668 18.668 18.431 0.237 RESID 380 (A): H 8.007 8.007 8.433 -0.426 RESID 381 (E): N 117.360 117.360 116.993 0.367 RESID 381 (E): HA 4.099 4.099 4.150 -0.051 RESID 381 (E): C 177.811 177.811 178.517 -0.706 RESID 381 (E): CA 58.259 58.259 58.015 0.244 RESID 381 (E): CB 29.785 29.785 29.303 0.482 RESID 381 (E): H 8.169 8.169 8.112 0.057 RESID 382 (K): N 118.942 118.942 118.478 0.464 RESID 382 (K): HA 4.075 4.075 4.153 -0.078 RESID 382 (K): C 177.619 177.619 178.139 -0.520 RESID 382 (K): CA 58.343 58.343 58.222 0.120 RESID 382 (K): CB 32.809 32.809 32.578 0.231 RESID 382 (K): H 7.924 7.924 7.820 0.104 RESID 383 (I): N 117.682 117.682 112.637 5.045 RESID 383 (I): C 176.554 176.554 176.801 -0.247 RESID 383 (I): CA 62.277 62.277 61.981 0.296 RESID 383 (I): CB 38.519 38.519 38.639 -0.120 RESID 383 (I): H 7.614 7.614 7.431 0.183 RESID 384 (K): N 122.252 122.252 122.436 -0.184 RESID 384 (K): HA 4.197 4.197 4.329 -0.132 RESID 384 (K): C 176.520 176.520 175.635 0.885 RESID 384 (K): CA 57.090 57.090 56.290 0.800 RESID 384 (K): CB 33.078 33.078 32.414 0.664 RESID 384 (K): H 7.878 7.878 8.204 -0.326 RESID 385 (K): N 120.582 120.582 124.881 -4.299 RESID 385 (K): HA 4.256 4.256 4.553 -0.297 RESID 385 (K): C 176.066 176.066 176.221 -0.155 RESID 385 (K): CA 56.639 56.639 55.363 1.276 RESID 385 (K): CB 33.319 33.319 34.440 -1.121 RESID 385 (K): H 7.928 7.928 8.487 -0.559 RESID 386 (K): N 122.326 122.326 123.400 -1.074 RESID 386 (K): HA 4.248 4.248 4.311 -0.063 RESID 386 (K): C 175.298 175.298 176.479 -1.181 RESID 386 (K): CA 56.839 56.839 56.725 0.114 RESID 386 (K): CB 33.303 33.303 32.894 0.409 RESID 386 (K): H 8.082 8.082 8.374 -0.292 N HA C CA CB H RESID -2 (M): 0.179 -0.257 1.164 0.955 -2.468 0.040 RESID -1 (A): -1.424 -0.300 1.786 0.462 0.867 -0.069 RESID 313 (R): -0.830 0.097 -1.407 -0.868 0.342 -0.331 RESID 314 (Q): 1.323 0.070 -1.961 -2.317 1.178 -0.534 RESID 315 (K): 0.211 0.208 -2.055 -2.428 0.940 0.173 RESID 316 (Y): 1.108 0.370 -1.510 -2.559 0.803 0.231 RESID 317 (A): 1.731 0.203 -0.695 -0.965 0.483 -0.205 RESID 318 (E): -0.293 -0.018 -1.103 0.094 0.006 0.359 RESID 319 (E): -0.512 0.010 -0.473 0.433 0.574 -0.308 RESID 320 (E): -0.712 -0.125 -0.716 0.716 -0.158 -0.268 RESID 321 (L): -1.867 0.224 0.200 -0.257 -0.153 -0.351 RESID 322 (E): 1.518 0.121 0.447 0.502 0.229 -0.035 RESID 323 (Q): -2.554 0.020 0.595 0.323 -0.504 -0.328 RESID 324 (V): 4.355 -0.061 -0.481 0.571 0.907 -0.541 RESID 325 (R): -0.810 -0.147 -0.188 1.111 0.508 0.364 RESID 326 (E): -2.216 -0.022 -0.272 0.524 0.148 -0.335 RESID 327 (A): -0.186 0.012 0.922 0.294 -0.472 -0.590 RESID 328 (L): -0.077 0.041 0.346 0.392 0.756 0.489 RESID 329 (R): 1.705 -0.157 0.279 0.333 0.171 0.210 RESID 330 (K): 0.556 -0.159 0.287 1.408 0.845 -0.656 RESID 331 (A): 0.091 -0.091 -0.788 -0.022 -0.409 -0.002 RESID 332 (E): -0.797 -0.674 -0.897 0.243 -0.490 0.170 RESID 333 (K): -2.744 -0.375 0.520 -0.232 -0.369 -0.695 RESID 334 (E): -0.066 -0.026 0.279 -0.072 0.080 -0.082 RESID 335 (L): -0.017 -0.245 0.565 -0.246 0.017 0.094 RESID 336 (E): -1.491 -0.276 -1.623 -0.284 0.572 -0.458 RESID 337 (S): -2.873 -0.084 -0.743 -0.990 0.633 -0.660 RESID 338 (H): -1.095 -0.093 -2.250 -2.901 -2.434 -0.430 RESID 339 (S): -1.230 -0.041 -0.554 -0.247 1.458 -0.634 RESID 340 (S): -1.945 0.256 -0.775 -1.611 0.849 0.157 RESID 341 (W): -0.197 0.116 0.367 -0.685 -1.535 0.348 RESID 342 (Y): 3.608 0.484 0.255 -0.958 3.536 -0.572 RESID 343 (A): -3.405 ----- ----- 0.717 -1.534 -0.375 RESID 344 (P): ----- -0.277 0.311 2.789 -1.255 ----- RESID 345 (E): -1.988 -0.013 -0.488 -0.219 -0.099 0.082 RESID 346 (A): 0.377 -0.106 -0.341 0.220 0.743 -0.759 RESID 347 (L): -1.110 -0.466 0.718 0.135 -0.104 -0.124 RESID 348 (Q): -0.683 -0.013 0.079 0.362 0.041 -0.074 RESID 349 (K): -2.001 -0.014 -0.034 0.330 -0.064 -0.560 RESID 350 (W): -0.018 -0.106 0.962 1.015 -0.246 -0.116 RESID 351 (L): 0.070 0.900 -0.070 1.645 0.610 0.671 RESID 352 (Q): -3.153 -0.069 0.213 0.851 0.257 -0.149 RESID 353 (L): 1.455 0.006 -0.401 0.027 0.560 -0.094 RESID 354 (T): -3.504 ----- -0.463 -0.654 0.651 0.102 RESID 355 (H): -1.636 ----- ----- -0.984 3.139 -0.646 RESID 356 (E): ----- 0.180 0.118 0.421 -0.319 ----- RESID 357 (V): -0.505 -0.269 -0.758 0.324 0.130 -0.008 RESID 358 (E): -0.728 -0.115 -0.790 0.364 0.188 -0.656 RESID 359 (V): -2.722 -0.290 -2.203 0.583 0.478 -0.085 RESID 360 (Q): -1.571 0.184 0.218 0.604 0.132 -0.174 RESID 361 (Y): 0.925 -0.042 -0.760 -0.408 0.076 -0.007 RESID 362 (Y): -1.566 -0.048 0.480 1.182 0.307 -0.141 RESID 363 (N): -0.716 0.639 0.405 0.978 0.083 0.739 RESID 364 (I): 0.323 -0.012 0.891 0.553 0.429 0.156 RESID 365 (K): 1.642 0.058 0.714 -0.673 -0.619 -0.529 RESID 366 (K): -0.454 ----- ----- -0.259 -0.259 -0.115 RESID 367 (Q): ----- 0.101 -0.001 0.333 0.767 ----- RESID 368 (N): -1.466 0.042 -0.561 -0.338 0.103 -0.027 RESID 369 (A): -0.458 0.021 0.116 0.079 -0.303 -0.656 RESID 370 (E): -0.539 -0.012 -0.665 0.104 -0.070 -0.010 RESID 371 (K): -1.172 -0.047 -0.487 0.968 0.133 0.039 RESID 372 (Q): -2.625 0.014 -0.066 -0.789 -0.278 -0.414 RESID 373 (L): -0.189 0.077 -0.524 0.249 0.208 -0.738 RESID 374 (L): -1.409 0.068 0.258 -0.474 0.885 -0.098 RESID 375 (V): 2.959 -0.192 0.006 -0.011 1.839 -0.129 RESID 376 (A): 0.138 0.107 0.174 -0.959 -0.027 -0.293 RESID 377 (K): -0.341 0.078 -0.638 -0.568 0.634 -0.254 RESID 378 (E): 1.117 0.096 -0.541 -0.619 0.254 0.147 RESID 379 (G): 0.305 ----- -0.687 -0.239 ----- 0.044 RESID 380 (A): -1.184 0.067 -0.627 -0.761 0.237 -0.426 RESID 381 (E): 0.367 -0.051 -0.706 0.244 0.482 0.057 RESID 382 (K): 0.464 -0.078 -0.520 0.120 0.231 0.104 RESID 383 (I): 5.045 ----- -0.247 0.296 -0.120 0.183 RESID 384 (K): -0.184 -0.132 0.885 0.800 0.664 -0.326 RESID 385 (K): -4.299 -0.297 -0.155 1.276 -1.121 -0.559 RESID 386 (K): -1.074 -0.063 -1.181 0.114 0.409 -0.292 DATA CS_STAT_INFO N RMS: 1.751 ppm Count: 73 Average Difference: 0.453 +/- 1.703 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 73 Average Difference: 0.010 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 74 Average Difference: 0.230 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 77 Average Difference: -0.010 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 76 Average Difference: -0.206 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 73 Average Difference: 0.164 +/- 0.340 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.660 -0.029 RESID -3 (H): C 174.845 174.845 173.759 1.086 RESID -3 (H): CA 56.103 56.103 55.758 0.346 RESID -3 (H): CB 29.948 29.948 30.319 -0.371 RESID -2 (M): N 121.300 121.300 122.845 -1.545 RESID -2 (M): HA 4.386 4.386 4.720 -0.334 RESID -2 (M): C 175.874 175.874 175.094 0.780 RESID -2 (M): CA 55.898 55.898 54.428 1.470 RESID -2 (M): CB 33.203 33.203 34.925 -1.722 RESID -2 (M): H 8.297 8.297 8.547 -0.250 RESID -1 (A): N 124.904 124.904 127.115 -2.211 RESID -1 (A): HA 4.285 4.285 4.297 -0.012 RESID -1 (A): C 177.793 177.793 176.584 1.209 RESID -1 (A): CA 53.001 53.001 52.850 0.151 RESID -1 (A): CB 19.357 19.357 18.906 0.451 RESID -1 (A): H 8.311 8.311 8.375 -0.064 RESID 313 (R): N 121.930 121.930 121.981 -0.051 RESID 313 (R): HA 4.244 4.244 4.247 -0.003 RESID 313 (R): C 176.677 176.677 177.634 -0.957 RESID 313 (R): CA 57.250 57.250 57.992 -0.742 RESID 313 (R): CB 30.578 30.578 30.148 0.430 RESID 313 (R): H 8.234 8.234 8.822 -0.588 RESID 314 (Q): N 120.172 120.172 118.873 1.299 RESID 314 (Q): HA 4.149 4.149 4.207 -0.057 RESID 314 (Q): C 176.188 176.188 177.750 -1.562 RESID 314 (Q): CA 57.285 57.285 58.860 -1.575 RESID 314 (Q): CB 29.197 29.197 27.310 1.887 RESID 314 (Q): H 8.194 8.194 8.731 -0.537 RESID 315 (K): N 120.875 120.875 121.686 -0.811 RESID 315 (K): HA 4.176 4.176 4.044 0.132 RESID 315 (K): C 176.868 176.868 178.527 -1.659 RESID 315 (K): CA 57.175 57.175 59.573 -2.398 RESID 315 (K): CB 32.980 32.980 32.276 0.704 RESID 315 (K): H 8.041 8.041 7.633 0.408 RESID 316 (Y): N 119.630 119.630 118.699 0.931 RESID 316 (Y): HA 4.488 4.488 4.202 0.286 RESID 316 (Y): C 176.607 176.607 178.082 -1.475 RESID 316 (Y): CA 58.849 58.849 61.428 -2.579 RESID 316 (Y): CB 38.701 38.701 37.780 0.921 RESID 316 (Y): H 8.051 8.051 7.847 0.204 RESID 317 (A): N 123.747 123.747 121.289 2.458 RESID 317 (A): HA 4.196 4.196 3.948 0.248 RESID 317 (A): C 179.032 179.032 179.576 -0.544 RESID 317 (A): CA 54.309 54.309 55.568 -1.259 RESID 317 (A): CB 18.668 18.668 17.984 0.684 RESID 317 (A): H 8.319 8.319 8.456 -0.137 RESID 318 (E): N 118.341 118.341 118.842 -0.501 RESID 318 (E): HA 3.965 3.965 4.017 -0.052 RESID 318 (E): C 178.247 178.247 178.924 -0.677 RESID 318 (E): CA 59.706 59.706 59.586 0.120 RESID 318 (E): CB 29.592 29.592 29.675 -0.083 RESID 318 (E): H 8.581 8.581 8.181 0.400 RESID 319 (E): N 118.808 118.808 119.376 -0.568 RESID 319 (E): HA 4.060 4.060 4.002 0.058 RESID 319 (E): C 178.875 178.875 179.387 -0.512 RESID 319 (E): CA 59.681 59.681 59.275 0.406 RESID 319 (E): CB 29.673 29.673 29.129 0.544 RESID 319 (E): H 8.301 8.301 8.258 0.043 RESID 320 (E): N 119.996 119.996 119.671 0.325 RESID 320 (E): HA 4.040 4.040 4.075 -0.035 RESID 320 (E): C 178.509 178.509 179.076 -0.567 RESID 320 (E): CA 59.528 59.528 58.857 0.671 RESID 320 (E): CB 29.564 29.564 29.362 0.202 RESID 320 (E): H 8.144 8.144 8.605 -0.461 RESID 321 (L): N 119.147 119.147 121.354 -2.207 RESID 321 (L): HA 4.115 4.115 3.937 0.178 RESID 321 (L): C 178.683 178.683 178.731 -0.048 RESID 321 (L): CA 57.986 57.986 58.555 -0.569 RESID 321 (L): CB 41.942 41.942 41.843 0.099 RESID 321 (L): H 8.018 8.018 8.521 -0.503 RESID 322 (E): N 119.055 119.055 117.436 1.619 RESID 322 (E): HA 4.040 4.040 3.978 0.062 RESID 322 (E): C 179.032 179.032 178.843 0.189 RESID 322 (E): CA 59.595 59.595 59.530 0.065 RESID 322 (E): CB 29.122 29.122 29.361 -0.239 RESID 322 (E): H 8.082 8.082 8.090 -0.008 RESID 323 (Q): N 118.092 118.092 120.491 -2.399 RESID 323 (Q): HA 4.047 4.047 4.044 0.003 RESID 323 (Q): C 179.154 179.154 178.683 0.471 RESID 323 (Q): CA 59.318 59.318 59.220 0.098 RESID 323 (Q): CB 28.449 28.449 28.834 -0.385 RESID 323 (Q): H 7.841 7.841 8.129 -0.288 RESID 324 (V): N 121.608 121.608 117.198 4.410 RESID 324 (V): HA 3.625 3.625 3.632 -0.007 RESID 324 (V): C 177.497 177.497 177.770 -0.273 RESID 324 (V): CA 66.727 66.727 66.153 0.574 RESID 324 (V): CB 31.670 31.670 31.313 0.357 RESID 324 (V): H 7.997 7.997 8.495 -0.498 RESID 325 (R): N 119.044 119.044 119.087 -0.043 RESID 325 (R): HA 3.904 3.904 4.025 -0.121 RESID 325 (R): C 178.317 178.317 178.454 -0.137 RESID 325 (R): CA 60.599 60.599 59.546 1.053 RESID 325 (R): CB 30.212 30.212 29.753 0.459 RESID 325 (R): H 8.372 8.372 7.921 0.451 RESID 326 (E): N 118.063 118.063 119.789 -1.726 RESID 326 (E): HA 4.094 4.094 4.180 -0.086 RESID 326 (E): C 178.613 178.613 178.954 -0.341 RESID 326 (E): CA 59.313 59.313 58.571 0.742 RESID 326 (E): CB 29.274 29.274 29.059 0.215 RESID 326 (E): H 8.076 8.076 8.304 -0.228 RESID 327 (A): N 123.324 123.324 123.747 -0.423 RESID 327 (A): HA 4.090 4.090 4.149 -0.059 RESID 327 (A): C 180.969 180.969 179.782 1.187 RESID 327 (A): CA 55.584 55.584 55.166 0.418 RESID 327 (A): CB 17.696 17.696 18.268 -0.572 RESID 327 (A): H 8.004 8.004 8.287 -0.283 RESID 328 (L): N 119.249 119.249 119.845 -0.596 RESID 328 (L): HA 4.135 4.135 4.083 0.052 RESID 328 (L): C 179.643 179.643 179.292 0.351 RESID 328 (L): CA 58.193 58.193 57.814 0.379 RESID 328 (L): CB 41.725 41.725 40.993 0.732 RESID 328 (L): H 8.553 8.553 8.106 0.447 RESID 329 (R): N 120.249 120.249 117.822 2.427 RESID 329 (R): HA 4.121 4.121 4.165 -0.044 RESID 329 (R): C 179.503 179.503 178.590 0.913 RESID 329 (R): CA 59.723 59.723 59.911 -0.188 RESID 329 (R): CB 30.282 30.282 29.953 0.329 RESID 329 (R): H 8.279 8.279 8.174 0.105 RESID 330 (K): N 119.850 119.850 121.102 -1.252 RESID 330 (K): HA 3.953 3.953 4.017 -0.064 RESID 330 (K): C 179.032 179.032 178.685 0.347 RESID 330 (K): CA 59.822 59.822 59.574 0.248 RESID 330 (K): CB 32.437 32.437 32.349 0.088 RESID 330 (K): H 8.084 8.084 8.172 -0.088 RESID 331 (A): N 122.296 122.296 121.180 1.116 RESID 331 (A): HA 4.072 4.072 4.106 -0.034 RESID 331 (A): C 179.276 179.276 179.812 -0.536 RESID 331 (A): CA 55.218 55.218 55.140 0.078 RESID 331 (A): CB 17.969 17.969 18.620 -0.652 RESID 331 (A): H 8.156 8.156 8.063 0.093 RESID 332 (E): N 118.063 118.063 119.253 -1.190 RESID 332 (E): HA 3.527 3.527 4.189 -0.662 RESID 332 (E): C 178.142 178.142 179.007 -0.865 RESID 332 (E): CA 59.750 59.750 59.564 0.186 RESID 332 (E): CB 29.014 29.014 29.616 -0.602 RESID 332 (E): H 8.311 8.311 8.234 0.077 RESID 333 (K): N 117.403 117.403 119.872 -2.469 RESID 333 (K): HA 4.006 4.006 4.238 -0.232 RESID 333 (K): C 179.660 179.660 178.896 0.764 RESID 333 (K): CA 58.480 58.480 59.038 -0.558 RESID 333 (K): CB 31.946 31.946 32.178 -0.232 RESID 333 (K): H 7.694 7.694 8.355 -0.661 RESID 334 (E): N 120.483 120.483 120.819 -0.336 RESID 334 (E): HA 4.050 4.050 4.035 0.015 RESID 334 (E): C 179.102 179.102 178.662 0.440 RESID 334 (E): CA 59.175 59.175 59.382 -0.207 RESID 334 (E): CB 29.152 29.152 29.125 0.027 RESID 334 (E): H 7.911 7.911 8.090 -0.179 RESID 335 (L): N 120.905 120.905 120.667 0.238 RESID 335 (L): HA 3.902 3.902 4.138 -0.236 RESID 335 (L): C 179.311 179.311 178.906 0.405 RESID 335 (L): CA 58.231 58.231 58.540 -0.309 RESID 335 (L): CB 41.680 41.680 41.911 -0.231 RESID 335 (L): H 8.179 8.179 8.127 0.052 RESID 336 (E): N 117.321 117.321 118.613 -1.292 RESID 336 (E): HA 3.909 3.909 4.243 -0.334 RESID 336 (E): C 178.369 178.369 179.911 -1.542 RESID 336 (E): CA 58.703 58.703 58.998 -0.295 RESID 336 (E): CB 29.667 29.667 29.140 0.527 RESID 336 (E): H 8.133 8.133 8.606 -0.473 RESID 337 (S): N 112.613 112.613 116.442 -3.829 RESID 337 (S): HA 4.247 4.247 4.239 0.008 RESID 337 (S): C 174.792 174.792 175.877 -1.085 RESID 337 (S): CA 59.939 59.939 61.658 -1.719 RESID 337 (S): CB 63.686 63.686 63.215 0.471 RESID 337 (S): H 7.784 7.784 8.401 -0.617 RESID 338 (H): N 118.649 118.649 119.396 -0.747 RESID 338 (H): HA 4.672 4.672 4.596 0.076 RESID 338 (H): C 174.827 174.827 177.259 -2.432 RESID 338 (H): CA 55.514 55.514 58.101 -2.587 RESID 338 (H): CB 28.796 28.796 30.741 -1.945 RESID 338 (H): H 7.827 7.827 8.209 -0.382 RESID 339 (S): N 115.440 115.440 116.684 -1.244 RESID 339 (S): HA 4.269 4.269 4.255 0.014 RESID 339 (S): C 175.159 175.159 175.832 -0.673 RESID 339 (S): CA 60.454 60.454 60.646 -0.192 RESID 339 (S): CB 63.508 63.508 62.092 1.416 RESID 339 (S): H 7.950 7.950 8.336 -0.386 RESID 340 (S): N 115.411 115.411 116.920 -1.509 RESID 340 (S): HA 4.334 4.334 4.033 0.301 RESID 340 (S): C 174.531 174.531 175.429 -0.898 RESID 340 (S): CA 59.460 59.460 60.953 -1.493 RESID 340 (S): CB 63.644 63.644 63.351 0.293 RESID 340 (S): H 8.110 8.110 7.869 0.241 RESID 341 (W): N 121.124 121.124 120.314 0.810 RESID 341 (W): HA 4.520 4.520 4.424 0.096 RESID 341 (W): C 175.473 175.473 175.056 0.417 RESID 341 (W): CA 57.359 57.359 57.700 -0.341 RESID 341 (W): CB 29.552 29.552 31.585 -2.033 RESID 341 (W): H 7.937 7.937 7.592 0.345 RESID 342 (Y): N 118.854 118.854 115.483 3.371 RESID 342 (Y): HA 4.485 4.485 3.987 0.498 RESID 342 (Y): C 174.565 174.565 174.410 0.155 RESID 342 (Y): CA 57.243 57.243 58.590 -1.347 RESID 342 (Y): CB 39.528 39.528 36.181 3.347 RESID 342 (Y): H 7.490 7.490 7.894 -0.404 RESID 343 (A): N 125.050 125.050 127.738 -2.688 RESID 343 (A): CA 51.389 51.389 50.112 1.277 RESID 343 (A): CB 18.275 18.275 19.985 -1.710 RESID 343 (A): H 7.910 7.910 8.314 -0.404 RESID 344 (P): HA 4.225 4.225 4.523 -0.298 RESID 344 (P): C 178.317 178.317 177.794 0.523 RESID 344 (P): CA 65.458 65.458 62.519 2.939 RESID 344 (P): CB 31.514 31.514 32.642 -1.128 RESID 345 (E): N 117.213 117.213 118.745 -1.532 RESID 345 (E): HA 4.029 4.029 3.980 0.049 RESID 345 (E): C 178.177 178.177 178.589 -0.412 RESID 345 (E): CA 59.744 59.744 59.739 0.005 RESID 345 (E): CB 29.133 29.133 29.091 0.042 RESID 345 (E): H 8.846 8.846 8.729 0.117 RESID 346 (A): N 121.754 121.754 121.599 0.155 RESID 346 (A): HA 4.094 4.094 4.194 -0.100 RESID 346 (A): C 179.398 179.398 179.708 -0.310 RESID 346 (A): CA 55.146 55.146 54.949 0.197 RESID 346 (A): CB 18.576 18.576 17.845 0.732 RESID 346 (A): H 7.827 7.827 8.565 -0.738 RESID 347 (L): N 118.180 118.180 119.257 -1.077 RESID 347 (L): HA 3.782 3.782 4.259 -0.477 RESID 347 (L): C 179.468 179.468 178.752 0.716 RESID 347 (L): CA 58.163 58.163 58.077 0.086 RESID 347 (L): CB 41.915 41.915 42.053 -0.138 RESID 347 (L): H 7.712 7.712 7.877 -0.165 RESID 348 (Q): N 118.557 118.557 119.178 -0.621 RESID 348 (Q): HA 3.933 3.933 3.953 -0.020 RESID 348 (Q): C 178.596 178.596 178.614 -0.018 RESID 348 (Q): CA 59.698 59.698 59.362 0.336 RESID 348 (Q): CB 28.615 28.615 28.587 0.028 RESID 348 (Q): H 8.080 8.080 8.113 -0.033 RESID 349 (K): N 118.707 118.707 120.710 -2.003 RESID 349 (K): HA 4.062 4.062 4.112 -0.050 RESID 349 (K): C 178.299 178.299 178.242 0.057 RESID 349 (K): CA 59.581 59.581 59.151 0.430 RESID 349 (K): CB 32.100 32.100 32.205 -0.105 RESID 349 (K): H 7.893 7.893 8.514 -0.621 RESID 350 (W): N 120.963 120.963 121.348 -0.385 RESID 350 (W): HA 4.210 4.210 4.309 -0.099 RESID 350 (W): C 179.084 179.084 178.034 1.050 RESID 350 (W): CA 61.477 61.477 60.567 0.910 RESID 350 (W): CB 29.157 29.157 29.325 -0.168 RESID 350 (W): H 8.231 8.231 8.420 -0.189 RESID 351 (L): N 120.875 120.875 120.588 0.287 RESID 351 (L): HA 4.144 4.144 3.181 0.963 RESID 351 (L): C 178.509 178.509 178.495 0.014 RESID 351 (L): CA 58.257 58.257 56.694 1.563 RESID 351 (L): CB 41.861 41.861 41.185 0.676 RESID 351 (L): H 8.788 8.788 8.059 0.729 RESID 352 (Q): N 116.803 116.803 120.058 -3.255 RESID 352 (Q): HA 3.964 3.964 4.017 -0.053 RESID 352 (Q): C 178.561 178.561 178.280 0.281 RESID 352 (Q): CA 59.567 59.567 58.693 0.874 RESID 352 (Q): CB 28.446 28.446 28.170 0.276 RESID 352 (Q): H 8.041 8.041 8.143 -0.102 RESID 353 (L): N 121.080 121.080 119.643 1.437 RESID 353 (L): HA 4.051 4.051 4.012 0.039 RESID 353 (L): C 178.666 178.666 179.120 -0.454 RESID 353 (L): CA 58.389 58.389 58.418 -0.029 RESID 353 (L): CB 42.170 42.170 41.482 0.688 RESID 353 (L): H 8.344 8.344 8.595 -0.251 RESID 354 (T): N 111.749 111.749 114.923 -3.174 RESID 354 (T): C 175.857 175.857 176.378 -0.521 RESID 354 (T): CA 66.706 66.706 67.321 -0.615 RESID 354 (T): CB 68.681 68.681 68.050 0.631 RESID 354 (T): H 8.188 8.188 8.029 0.159 RESID 355 (H): N 119.352 119.352 121.089 -1.737 RESID 355 (H): CA 59.217 59.217 60.233 -1.016 RESID 355 (H): CB 33.204 33.204 30.208 2.996 RESID 355 (H): H 7.928 7.928 8.506 -0.578 RESID 356 (E): HA 3.924 3.924 3.869 0.055 RESID 356 (E): C 179.154 179.154 179.168 -0.014 RESID 356 (E): CA 59.734 59.734 58.919 0.815 RESID 356 (E): CB 29.227 29.227 29.005 0.223 RESID 357 (V): N 119.311 119.311 119.490 -0.179 RESID 357 (V): HA 3.516 3.516 3.855 -0.339 RESID 357 (V): C 177.479 177.479 178.229 -0.750 RESID 357 (V): CA 66.803 66.803 66.449 0.354 RESID 357 (V): CB 31.536 31.536 31.499 0.037 RESID 357 (V): H 8.201 8.201 8.313 -0.112 RESID 358 (E): N 119.674 119.674 120.710 -1.036 RESID 358 (E): HA 4.040 4.040 4.151 -0.111 RESID 358 (E): C 178.892 178.892 179.628 -0.736 RESID 358 (E): CA 60.171 60.171 59.760 0.411 RESID 358 (E): CB 29.422 29.422 29.309 0.113 RESID 358 (E): H 7.975 7.975 8.702 -0.727 RESID 359 (V): N 118.356 118.356 121.036 -2.680 RESID 359 (V): HA 3.631 3.631 4.007 -0.376 RESID 359 (V): C 176.031 176.031 178.021 -1.990 RESID 359 (V): CA 66.749 66.749 65.715 1.034 RESID 359 (V): CB 32.069 32.069 30.791 1.278 RESID 359 (V): H 8.071 8.071 8.253 -0.182 RESID 360 (Q): N 119.015 119.015 120.822 -1.807 RESID 360 (Q): HA 4.127 4.127 3.812 0.315 RESID 360 (Q): C 178.369 178.369 178.384 -0.015 RESID 360 (Q): CA 59.037 59.037 59.600 -0.563 RESID 360 (Q): CB 28.209 28.209 28.789 -0.580 RESID 360 (Q): H 8.073 8.073 8.369 -0.296 RESID 361 (Y): N 120.172 120.172 117.921 2.251 RESID 361 (Y): HA 4.083 4.083 4.147 -0.064 RESID 361 (Y): C 177.200 177.200 177.770 -0.570 RESID 361 (Y): CA 61.748 61.748 61.783 -0.035 RESID 361 (Y): CB 38.352 38.352 38.521 -0.169 RESID 361 (Y): H 8.723 8.723 8.780 -0.057 RESID 362 (Y): N 118.707 118.707 120.518 -1.811 RESID 362 (Y): HA 3.973 3.973 4.012 -0.039 RESID 362 (Y): C 177.723 177.723 177.410 0.313 RESID 362 (Y): CA 62.004 62.004 60.833 1.171 RESID 362 (Y): CB 37.937 37.937 37.757 0.180 RESID 362 (Y): H 8.421 8.421 8.623 -0.202 RESID 363 (N): N 117.671 117.671 118.158 -0.487 RESID 363 (N): HA 4.353 4.353 3.724 0.629 RESID 363 (N): C 177.880 177.880 176.842 1.038 RESID 363 (N): CA 56.777 56.777 56.352 0.425 RESID 363 (N): CB 38.580 38.580 38.385 0.196 RESID 363 (N): H 8.305 8.305 7.675 0.630 RESID 364 (I): N 121.461 121.461 120.970 0.491 RESID 364 (I): HA 3.699 3.699 3.760 -0.061 RESID 364 (I): C 178.194 178.194 177.515 0.679 RESID 364 (I): CA 65.098 65.098 64.218 0.880 RESID 364 (I): CB 38.100 38.100 37.603 0.497 RESID 364 (I): H 8.201 8.201 7.936 0.265 RESID 365 (K): N 120.861 120.861 119.094 1.767 RESID 365 (K): HA 4.076 4.076 4.068 0.008 RESID 365 (K): C 179.433 179.433 178.737 0.696 RESID 365 (K): CA 59.315 59.315 59.684 -0.369 RESID 365 (K): CB 31.752 31.752 32.438 -0.686 RESID 365 (K): H 8.103 8.103 8.663 -0.560 RESID 366 (K): N 120.289 120.289 121.070 -0.781 RESID 366 (K): CA 59.630 59.630 59.892 -0.262 RESID 366 (K): CB 32.281 32.281 32.556 -0.275 RESID 366 (K): H 8.297 8.297 8.416 -0.119 RESID 367 (Q): HA 4.083 4.083 3.964 0.119 RESID 367 (Q): C 178.509 178.509 178.405 0.104 RESID 367 (Q): CA 59.022 59.022 58.680 0.342 RESID 367 (Q): CB 28.992 28.992 28.157 0.835 RESID 368 (N): N 117.931 117.931 119.748 -1.817 RESID 368 (N): HA 4.454 4.454 4.412 0.042 RESID 368 (N): C 177.078 177.078 177.272 -0.194 RESID 368 (N): CA 56.001 56.001 55.911 0.090 RESID 368 (N): CB 38.648 38.648 38.197 0.451 RESID 368 (N): H 8.289 8.289 8.163 0.126 RESID 369 (A): N 123.439 123.439 122.534 0.905 RESID 369 (A): HA 4.105 4.105 4.063 0.042 RESID 369 (A): C 179.800 179.800 179.908 -0.108 RESID 369 (A): CA 55.326 55.326 55.341 -0.015 RESID 369 (A): CB 18.150 18.150 18.286 -0.136 RESID 369 (A): H 8.132 8.132 8.542 -0.410 RESID 370 (E): N 117.931 117.931 118.607 -0.676 RESID 370 (E): HA 3.942 3.942 3.937 0.005 RESID 370 (E): C 178.561 178.561 179.173 -0.612 RESID 370 (E): CA 59.533 59.533 59.465 0.068 RESID 370 (E): CB 29.500 29.500 29.603 -0.103 RESID 370 (E): H 8.262 8.262 8.266 -0.004 RESID 371 (K): N 118.722 118.722 119.735 -1.013 RESID 371 (K): HA 4.013 4.013 4.028 -0.015 RESID 371 (K): C 178.215 178.215 179.016 -0.801 RESID 371 (K): CA 59.569 59.569 58.758 0.812 RESID 371 (K): CB 32.353 32.353 32.260 0.093 RESID 371 (K): H 7.974 7.974 7.920 0.054 RESID 372 (Q): N 117.052 117.052 119.724 -2.672 RESID 372 (Q): HA 4.007 4.007 4.082 -0.075 RESID 372 (Q): C 178.317 178.317 178.461 -0.144 RESID 372 (Q): CA 58.653 58.653 58.905 -0.252 RESID 372 (Q): CB 28.578 28.578 28.430 0.148 RESID 372 (Q): H 7.924 7.924 8.380 -0.456 RESID 373 (L): N 120.216 120.216 120.298 -0.082 RESID 373 (L): HA 4.124 4.124 4.033 0.091 RESID 373 (L): C 178.578 178.578 179.055 -0.477 RESID 373 (L): CA 57.866 57.866 57.640 0.226 RESID 373 (L): CB 41.984 41.984 41.618 0.366 RESID 373 (L): H 7.897 7.897 8.288 -0.391 RESID 374 (L): N 119.894 119.894 121.391 -1.497 RESID 374 (L): HA 4.098 4.098 4.042 0.056 RESID 374 (L): C 179.137 179.137 178.875 0.262 RESID 374 (L): CA 57.895 57.895 58.384 -0.489 RESID 374 (L): CB 41.937 41.937 41.052 0.885 RESID 374 (L): H 7.900 7.900 8.122 -0.222 RESID 375 (V): N 118.561 118.561 116.029 2.532 RESID 375 (V): HA 3.770 3.770 3.797 -0.027 RESID 375 (V): C 178.282 178.282 178.005 0.277 RESID 375 (V): CA 65.307 65.307 66.019 -0.712 RESID 375 (V): CB 32.139 32.139 30.479 1.661 RESID 375 (V): H 7.959 7.959 8.109 -0.150 RESID 376 (A): N 123.776 123.776 123.918 -0.142 RESID 376 (A): HA 4.166 4.166 4.074 0.092 RESID 376 (A): C 179.625 179.625 179.332 0.293 RESID 376 (A): CA 54.406 54.406 55.364 -0.958 RESID 376 (A): CB 18.263 18.263 18.379 -0.116 RESID 376 (A): H 7.973 7.973 8.263 -0.290 RESID 377 (K): N 119.235 119.235 119.599 -0.364 RESID 377 (K): HA 4.083 4.083 4.010 0.073 RESID 377 (K): C 178.212 178.212 178.949 -0.737 RESID 377 (K): CA 58.831 58.831 59.408 -0.577 RESID 377 (K): CB 32.840 32.840 32.222 0.618 RESID 377 (K): H 8.234 8.234 8.502 -0.268 RESID 378 (E): N 119.513 119.513 118.071 1.442 RESID 378 (E): HA 4.127 4.127 4.085 0.042 RESID 378 (E): C 178.578 178.578 179.045 -0.467 RESID 378 (E): CA 58.543 58.543 59.262 -0.719 RESID 378 (E): CB 29.736 29.736 29.340 0.396 RESID 378 (E): H 8.307 8.307 8.104 0.203 RESID 379 (G): N 107.427 107.427 107.374 0.053 RESID 379 (G): C 175.176 175.176 176.067 -0.891 RESID 379 (G): CA 46.613 46.613 46.927 -0.314 RESID 379 (G): H 8.275 8.275 8.129 0.146 RESID 380 (A): N 123.205 123.205 124.324 -1.119 RESID 380 (A): HA 4.162 4.162 4.100 0.062 RESID 380 (A): C 179.154 179.154 179.723 -0.569 RESID 380 (A): CA 54.232 54.232 54.986 -0.754 RESID 380 (A): CB 18.668 18.668 18.491 0.177 RESID 380 (A): H 8.007 8.007 8.526 -0.519 RESID 381 (E): N 117.360 117.360 117.477 -0.117 RESID 381 (E): HA 4.099 4.099 4.163 -0.064 RESID 381 (E): C 177.811 177.811 178.766 -0.955 RESID 381 (E): CA 58.259 58.259 58.141 0.118 RESID 381 (E): CB 29.785 29.785 29.324 0.461 RESID 381 (E): H 8.169 8.169 7.989 0.180 RESID 382 (K): N 118.942 118.942 117.233 1.709 RESID 382 (K): HA 4.075 4.075 4.231 -0.156 RESID 382 (K): C 177.619 177.619 177.792 -0.173 RESID 382 (K): CA 58.343 58.343 57.561 0.782 RESID 382 (K): CB 32.809 32.809 32.787 0.022 RESID 382 (K): H 7.924 7.924 7.978 -0.054 RESID 383 (I): N 117.682 117.682 113.231 4.451 RESID 383 (I): C 176.554 176.554 177.284 -0.730 RESID 383 (I): CA 62.277 62.277 62.403 -0.126 RESID 383 (I): CB 38.519 38.519 38.419 0.100 RESID 383 (I): H 7.614 7.614 7.565 0.049 RESID 384 (K): N 122.252 122.252 119.651 2.601 RESID 384 (K): HA 4.197 4.197 4.374 -0.177 RESID 384 (K): C 176.520 176.520 177.048 -0.528 RESID 384 (K): CA 57.090 57.090 57.560 -0.470 RESID 384 (K): CB 33.078 33.078 33.765 -0.687 RESID 384 (K): H 7.878 7.878 8.211 -0.333 RESID 385 (K): N 120.582 120.582 121.452 -0.870 RESID 385 (K): HA 4.256 4.256 4.247 0.009 RESID 385 (K): C 176.066 176.066 175.577 0.489 RESID 385 (K): CA 56.639 56.639 56.282 0.357 RESID 385 (K): CB 33.319 33.319 31.694 1.625 RESID 385 (K): H 7.928 7.928 8.292 -0.364 RESID 386 (K): N 122.326 122.326 123.752 -1.426 RESID 386 (K): HA 4.248 4.248 4.399 -0.151 RESID 386 (K): C 175.298 175.298 174.663 0.635 RESID 386 (K): CA 56.839 56.839 55.958 0.881 RESID 386 (K): CB 33.303 33.303 33.940 -0.637 RESID 386 (K): H 8.082 8.082 8.195 -0.113 N HA C CA CB H RESID -2 (M): -1.545 -0.334 0.780 1.470 -1.722 -0.250 RESID -1 (A): -2.211 -0.012 1.209 0.151 0.451 -0.064 RESID 313 (R): -0.051 -0.003 -0.957 -0.742 0.430 -0.588 RESID 314 (Q): 1.299 -0.057 -1.562 -1.575 1.887 -0.537 RESID 315 (K): -0.811 0.132 -1.659 -2.398 0.704 0.408 RESID 316 (Y): 0.931 0.286 -1.475 -2.579 0.921 0.204 RESID 317 (A): 2.458 0.248 -0.544 -1.259 0.684 -0.137 RESID 318 (E): -0.501 -0.052 -0.677 0.120 -0.083 0.400 RESID 319 (E): -0.568 0.058 -0.512 0.406 0.544 0.043 RESID 320 (E): 0.325 -0.035 -0.567 0.671 0.202 -0.461 RESID 321 (L): -2.207 0.178 -0.048 -0.569 0.099 -0.503 RESID 322 (E): 1.619 0.062 0.189 0.065 -0.239 -0.008 RESID 323 (Q): -2.399 0.003 0.471 0.098 -0.385 -0.288 RESID 324 (V): 4.410 -0.007 -0.273 0.574 0.357 -0.498 RESID 325 (R): -0.043 -0.121 -0.137 1.053 0.459 0.451 RESID 326 (E): -1.726 -0.086 -0.341 0.742 0.215 -0.228 RESID 327 (A): -0.423 -0.059 1.187 0.418 -0.572 -0.283 RESID 328 (L): -0.596 0.052 0.351 0.379 0.732 0.447 RESID 329 (R): 2.427 -0.044 0.913 -0.188 0.329 0.105 RESID 330 (K): -1.252 -0.064 0.347 0.248 0.088 -0.088 RESID 331 (A): 1.116 -0.034 -0.536 0.078 -0.652 0.093 RESID 332 (E): -1.190 -0.662 -0.865 0.186 -0.602 0.077 RESID 333 (K): -2.469 -0.232 0.764 -0.558 -0.232 -0.661 RESID 334 (E): -0.336 0.015 0.440 -0.207 0.027 -0.179 RESID 335 (L): 0.238 -0.236 0.405 -0.309 -0.231 0.052 RESID 336 (E): -1.292 -0.334 -1.542 -0.295 0.527 -0.473 RESID 337 (S): -3.829 0.008 -1.085 -1.719 0.471 -0.617 RESID 338 (H): -0.747 0.076 -2.432 -2.587 -1.945 -0.382 RESID 339 (S): -1.244 0.014 -0.673 -0.192 1.416 -0.386 RESID 340 (S): -1.509 0.301 -0.898 -1.493 0.293 0.241 RESID 341 (W): 0.810 0.096 0.417 -0.341 -2.033 0.345 RESID 342 (Y): 3.371 0.498 0.155 -1.347 3.347 -0.404 RESID 343 (A): -2.688 ----- ----- 1.277 -1.710 -0.404 RESID 344 (P): ----- -0.298 0.523 2.939 -1.128 ----- RESID 345 (E): -1.532 0.049 -0.412 0.005 0.042 0.117 RESID 346 (A): 0.155 -0.100 -0.310 0.197 0.732 -0.738 RESID 347 (L): -1.077 -0.477 0.716 0.086 -0.138 -0.165 RESID 348 (Q): -0.621 -0.020 -0.018 0.336 0.028 -0.033 RESID 349 (K): -2.003 -0.050 0.057 0.430 -0.105 -0.621 RESID 350 (W): -0.385 -0.099 1.050 0.910 -0.168 -0.189 RESID 351 (L): 0.287 0.963 0.014 1.563 0.676 0.729 RESID 352 (Q): -3.255 -0.053 0.281 0.874 0.276 -0.102 RESID 353 (L): 1.437 0.039 -0.454 -0.029 0.688 -0.251 RESID 354 (T): -3.174 ----- -0.521 -0.615 0.631 0.159 RESID 355 (H): -1.737 ----- ----- -1.016 2.996 -0.578 RESID 356 (E): ----- 0.055 -0.014 0.815 0.223 ----- RESID 357 (V): -0.179 -0.339 -0.750 0.354 0.037 -0.112 RESID 358 (E): -1.036 -0.111 -0.736 0.411 0.113 -0.727 RESID 359 (V): -2.680 -0.376 -1.990 1.034 1.278 -0.182 RESID 360 (Q): -1.807 0.315 -0.015 -0.563 -0.580 -0.296 RESID 361 (Y): 2.251 -0.064 -0.570 -0.035 -0.169 -0.057 RESID 362 (Y): -1.811 -0.039 0.313 1.171 0.180 -0.202 RESID 363 (N): -0.487 0.629 1.038 0.425 0.196 0.630 RESID 364 (I): 0.491 -0.061 0.679 0.880 0.497 0.265 RESID 365 (K): 1.767 0.008 0.696 -0.369 -0.686 -0.560 RESID 366 (K): -0.781 ----- ----- -0.262 -0.275 -0.119 RESID 367 (Q): ----- 0.119 0.104 0.342 0.835 ----- RESID 368 (N): -1.817 0.042 -0.194 0.090 0.451 0.126 RESID 369 (A): 0.905 0.042 -0.108 -0.015 -0.136 -0.410 RESID 370 (E): -0.676 0.005 -0.612 0.068 -0.103 -0.004 RESID 371 (K): -1.013 -0.015 -0.801 0.812 0.093 0.054 RESID 372 (Q): -2.672 -0.075 -0.144 -0.252 0.148 -0.456 RESID 373 (L): -0.082 0.091 -0.477 0.226 0.366 -0.391 RESID 374 (L): -1.497 0.056 0.262 -0.489 0.885 -0.222 RESID 375 (V): 2.532 -0.027 0.277 -0.712 1.661 -0.150 RESID 376 (A): -0.142 0.092 0.293 -0.958 -0.116 -0.290 RESID 377 (K): -0.364 0.073 -0.737 -0.577 0.618 -0.268 RESID 378 (E): 1.442 0.042 -0.467 -0.719 0.396 0.203 RESID 379 (G): 0.053 ----- -0.891 -0.314 ----- 0.146 RESID 380 (A): -1.119 0.062 -0.569 -0.754 0.177 -0.519 RESID 381 (E): -0.117 -0.064 -0.955 0.118 0.461 0.180 RESID 382 (K): 1.709 -0.156 -0.173 0.782 0.022 -0.054 RESID 383 (I): 4.451 ----- -0.730 -0.126 0.100 0.049 RESID 384 (K): 2.601 -0.177 -0.528 -0.470 -0.687 -0.333 RESID 385 (K): -0.870 0.009 0.489 0.357 1.625 -0.364 RESID 386 (K): -1.426 -0.151 0.635 0.881 -0.637 -0.113 DATA CS_STAT_INFO N RMS: 1.756 ppm Count: 73 Average Difference: 0.341 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 73 Average Difference: 0.000 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.778 ppm Count: 74 Average Difference: 0.187 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 77 Average Difference: 0.029 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 76 Average Difference: -0.196 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 73 Average Difference: 0.143 +/- 0.327 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.681 -0.050 RESID -3 (H): C 174.845 174.845 173.474 1.371 RESID -3 (H): CA 56.103 56.103 55.699 0.404 RESID -3 (H): CB 29.948 29.948 30.221 -0.273 RESID -2 (M): N 121.300 121.300 126.167 -4.867 RESID -2 (M): HA 4.386 4.386 4.418 -0.032 RESID -2 (M): C 175.874 175.874 174.440 1.434 RESID -2 (M): CA 55.898 55.898 55.505 0.393 RESID -2 (M): CB 33.203 33.203 34.075 -0.872 RESID -2 (M): H 8.297 8.297 8.130 0.167 RESID -1 (A): N 124.904 124.904 126.883 -1.979 RESID -1 (A): HA 4.285 4.285 4.088 0.197 RESID -1 (A): C 177.793 177.793 175.795 1.998 RESID -1 (A): CA 53.001 53.001 52.717 0.284 RESID -1 (A): CB 19.357 19.357 17.887 1.470 RESID -1 (A): H 8.311 8.311 8.285 0.026 RESID 313 (R): N 121.930 121.930 122.576 -0.646 RESID 313 (R): HA 4.244 4.244 4.428 -0.184 RESID 313 (R): C 176.677 176.677 177.982 -1.305 RESID 313 (R): CA 57.250 57.250 57.965 -0.715 RESID 313 (R): CB 30.578 30.578 30.259 0.319 RESID 313 (R): H 8.234 8.234 8.522 -0.288 RESID 314 (Q): N 120.172 120.172 117.827 2.345 RESID 314 (Q): HA 4.149 4.149 4.207 -0.058 RESID 314 (Q): C 176.188 176.188 178.271 -2.083 RESID 314 (Q): CA 57.285 57.285 58.378 -1.093 RESID 314 (Q): CB 29.197 29.197 27.595 1.602 RESID 314 (Q): H 8.194 8.194 8.549 -0.355 RESID 315 (K): N 120.875 120.875 122.132 -1.257 RESID 315 (K): HA 4.176 4.176 4.002 0.174 RESID 315 (K): C 176.868 176.868 178.498 -1.630 RESID 315 (K): CA 57.175 57.175 58.889 -1.714 RESID 315 (K): CB 32.980 32.980 31.577 1.403 RESID 315 (K): H 8.041 8.041 7.617 0.424 RESID 316 (Y): N 119.630 119.630 118.741 0.889 RESID 316 (Y): HA 4.488 4.488 4.139 0.349 RESID 316 (Y): C 176.607 176.607 178.067 -1.460 RESID 316 (Y): CA 58.849 58.849 61.709 -2.861 RESID 316 (Y): CB 38.701 38.701 37.913 0.788 RESID 316 (Y): H 8.051 8.051 7.599 0.452 RESID 317 (A): N 123.747 123.747 121.491 2.256 RESID 317 (A): HA 4.196 4.196 3.977 0.219 RESID 317 (A): C 179.032 179.032 179.868 -0.836 RESID 317 (A): CA 54.309 54.309 55.450 -1.141 RESID 317 (A): CB 18.668 18.668 18.053 0.615 RESID 317 (A): H 8.319 8.319 8.681 -0.362 RESID 318 (E): N 118.341 118.341 118.511 -0.170 RESID 318 (E): HA 3.965 3.965 4.013 -0.048 RESID 318 (E): C 178.247 178.247 179.343 -1.096 RESID 318 (E): CA 59.706 59.706 59.566 0.140 RESID 318 (E): CB 29.592 29.592 29.622 -0.031 RESID 318 (E): H 8.581 8.581 8.440 0.141 RESID 319 (E): N 118.808 118.808 119.141 -0.333 RESID 319 (E): HA 4.060 4.060 4.049 0.011 RESID 319 (E): C 178.875 178.875 179.336 -0.461 RESID 319 (E): CA 59.681 59.681 59.246 0.435 RESID 319 (E): CB 29.673 29.673 29.235 0.438 RESID 319 (E): H 8.301 8.301 8.535 -0.234 RESID 320 (E): N 119.996 119.996 120.388 -0.392 RESID 320 (E): HA 4.040 4.040 4.157 -0.117 RESID 320 (E): C 178.509 178.509 179.040 -0.531 RESID 320 (E): CA 59.528 59.528 58.742 0.786 RESID 320 (E): CB 29.564 29.564 29.789 -0.225 RESID 320 (E): H 8.144 8.144 8.357 -0.213 RESID 321 (L): N 119.147 119.147 121.863 -2.716 RESID 321 (L): HA 4.115 4.115 3.880 0.235 RESID 321 (L): C 178.683 178.683 178.610 0.073 RESID 321 (L): CA 57.986 57.986 58.488 -0.502 RESID 321 (L): CB 41.942 41.942 42.036 -0.094 RESID 321 (L): H 8.018 8.018 8.525 -0.507 RESID 322 (E): N 119.055 119.055 117.338 1.717 RESID 322 (E): HA 4.040 4.040 3.950 0.090 RESID 322 (E): C 179.032 179.032 178.908 0.124 RESID 322 (E): CA 59.595 59.595 59.605 -0.010 RESID 322 (E): CB 29.122 29.122 29.388 -0.266 RESID 322 (E): H 8.082 8.082 8.210 -0.128 RESID 323 (Q): N 118.092 118.092 120.035 -1.943 RESID 323 (Q): HA 4.047 4.047 4.077 -0.030 RESID 323 (Q): C 179.154 179.154 178.554 0.600 RESID 323 (Q): CA 59.318 59.318 58.741 0.577 RESID 323 (Q): CB 28.449 28.449 28.309 0.140 RESID 323 (Q): H 7.841 7.841 7.975 -0.134 RESID 324 (V): N 121.608 121.608 116.995 4.613 RESID 324 (V): HA 3.625 3.625 3.603 0.022 RESID 324 (V): C 177.497 177.497 177.826 -0.329 RESID 324 (V): CA 66.727 66.727 66.109 0.618 RESID 324 (V): CB 31.670 31.670 31.401 0.269 RESID 324 (V): H 7.997 7.997 8.575 -0.578 RESID 325 (R): N 119.044 119.044 119.179 -0.135 RESID 325 (R): HA 3.904 3.904 4.080 -0.176 RESID 325 (R): C 178.317 178.317 178.526 -0.209 RESID 325 (R): CA 60.599 60.599 59.282 1.317 RESID 325 (R): CB 30.212 30.212 29.745 0.467 RESID 325 (R): H 8.372 8.372 8.011 0.361 RESID 326 (E): N 118.063 118.063 120.089 -2.026 RESID 326 (E): HA 4.094 4.094 4.103 -0.009 RESID 326 (E): C 178.613 178.613 179.032 -0.419 RESID 326 (E): CA 59.313 59.313 58.635 0.678 RESID 326 (E): CB 29.274 29.274 29.136 0.138 RESID 326 (E): H 8.076 8.076 8.518 -0.442 RESID 327 (A): N 123.324 123.324 123.473 -0.149 RESID 327 (A): HA 4.090 4.090 4.145 -0.055 RESID 327 (A): C 180.969 180.969 179.908 1.061 RESID 327 (A): CA 55.584 55.584 55.181 0.403 RESID 327 (A): CB 17.696 17.696 18.239 -0.544 RESID 327 (A): H 8.004 8.004 8.526 -0.522 RESID 328 (L): N 119.249 119.249 119.786 -0.537 RESID 328 (L): HA 4.135 4.135 4.071 0.064 RESID 328 (L): C 179.643 179.643 179.241 0.402 RESID 328 (L): CA 58.193 58.193 57.896 0.297 RESID 328 (L): CB 41.725 41.725 41.040 0.685 RESID 328 (L): H 8.553 8.553 8.104 0.449 RESID 329 (R): N 120.249 120.249 118.124 2.125 RESID 329 (R): HA 4.121 4.121 4.473 -0.351 RESID 329 (R): C 179.503 179.503 179.111 0.392 RESID 329 (R): CA 59.723 59.723 59.176 0.547 RESID 329 (R): CB 30.282 30.282 29.954 0.328 RESID 329 (R): H 8.279 8.279 8.110 0.169 RESID 330 (K): N 119.850 119.850 120.595 -0.745 RESID 330 (K): HA 3.953 3.953 4.019 -0.066 RESID 330 (K): C 179.032 179.032 178.441 0.591 RESID 330 (K): CA 59.822 59.822 59.157 0.665 RESID 330 (K): CB 32.437 32.437 32.051 0.386 RESID 330 (K): H 8.084 8.084 8.428 -0.344 RESID 331 (A): N 122.296 122.296 120.963 1.333 RESID 331 (A): HA 4.072 4.072 4.121 -0.049 RESID 331 (A): C 179.276 179.276 180.063 -0.787 RESID 331 (A): CA 55.218 55.218 55.211 0.007 RESID 331 (A): CB 17.969 17.969 18.449 -0.480 RESID 331 (A): H 8.156 8.156 8.061 0.095 RESID 332 (E): N 118.063 118.063 118.876 -0.813 RESID 332 (E): HA 3.527 3.527 4.174 -0.647 RESID 332 (E): C 178.142 178.142 179.104 -0.962 RESID 332 (E): CA 59.750 59.750 59.555 0.195 RESID 332 (E): CB 29.014 29.014 29.447 -0.433 RESID 332 (E): H 8.311 8.311 8.150 0.161 RESID 333 (K): N 117.403 117.403 119.687 -2.284 RESID 333 (K): HA 4.006 4.006 4.119 -0.113 RESID 333 (K): C 179.660 179.660 179.132 0.528 RESID 333 (K): CA 58.480 58.480 58.764 -0.284 RESID 333 (K): CB 31.946 31.946 32.272 -0.326 RESID 333 (K): H 7.694 7.694 8.215 -0.521 RESID 334 (E): N 120.483 120.483 120.742 -0.259 RESID 334 (E): HA 4.050 4.050 4.057 -0.007 RESID 334 (E): C 179.102 179.102 178.740 0.362 RESID 334 (E): CA 59.175 59.175 59.198 -0.023 RESID 334 (E): CB 29.152 29.152 29.075 0.077 RESID 334 (E): H 7.911 7.911 7.994 -0.083 RESID 335 (L): N 120.905 120.905 120.904 0.001 RESID 335 (L): HA 3.902 3.902 4.112 -0.210 RESID 335 (L): C 179.311 179.311 178.851 0.460 RESID 335 (L): CA 58.231 58.231 58.546 -0.315 RESID 335 (L): CB 41.680 41.680 41.879 -0.199 RESID 335 (L): H 8.179 8.179 8.130 0.049 RESID 336 (E): N 117.321 117.321 118.605 -1.284 RESID 336 (E): HA 3.909 3.909 4.180 -0.271 RESID 336 (E): C 178.369 178.369 180.083 -1.714 RESID 336 (E): CA 58.703 58.703 58.840 -0.137 RESID 336 (E): CB 29.667 29.667 29.011 0.656 RESID 336 (E): H 8.133 8.133 8.676 -0.543 RESID 337 (S): N 112.613 112.613 116.420 -3.807 RESID 337 (S): HA 4.247 4.247 4.181 0.066 RESID 337 (S): C 174.792 174.792 175.704 -0.912 RESID 337 (S): CA 59.939 59.939 61.175 -1.236 RESID 337 (S): CB 63.686 63.686 63.215 0.471 RESID 337 (S): H 7.784 7.784 8.253 -0.469 RESID 338 (H): N 118.649 118.649 120.002 -1.353 RESID 338 (H): HA 4.672 4.672 4.527 0.145 RESID 338 (H): C 174.827 174.827 177.464 -2.637 RESID 338 (H): CA 55.514 55.514 58.823 -3.309 RESID 338 (H): CB 28.796 28.796 30.836 -2.040 RESID 338 (H): H 7.827 7.827 8.367 -0.540 RESID 339 (S): N 115.440 115.440 116.249 -0.809 RESID 339 (S): HA 4.269 4.269 4.340 -0.071 RESID 339 (S): C 175.159 175.159 175.753 -0.594 RESID 339 (S): CA 60.454 60.454 60.710 -0.256 RESID 339 (S): CB 63.508 63.508 62.119 1.389 RESID 339 (S): H 7.950 7.950 8.519 -0.569 RESID 340 (S): N 115.411 115.411 117.255 -1.844 RESID 340 (S): HA 4.334 4.334 4.030 0.304 RESID 340 (S): C 174.531 174.531 174.990 -0.459 RESID 340 (S): CA 59.460 59.460 60.824 -1.364 RESID 340 (S): CB 63.644 63.644 62.816 0.828 RESID 340 (S): H 8.110 8.110 7.900 0.210 RESID 341 (W): N 121.124 121.124 120.712 0.412 RESID 341 (W): HA 4.520 4.520 4.410 0.110 RESID 341 (W): C 175.473 175.473 175.142 0.331 RESID 341 (W): CA 57.359 57.359 58.119 -0.760 RESID 341 (W): CB 29.552 29.552 31.166 -1.614 RESID 341 (W): H 7.937 7.937 7.522 0.415 RESID 342 (Y): N 118.854 118.854 115.139 3.715 RESID 342 (Y): HA 4.485 4.485 4.127 0.358 RESID 342 (Y): C 174.565 174.565 174.735 -0.170 RESID 342 (Y): CA 57.243 57.243 58.567 -1.324 RESID 342 (Y): CB 39.528 39.528 36.069 3.459 RESID 342 (Y): H 7.490 7.490 7.952 -0.462 RESID 343 (A): N 125.050 125.050 127.853 -2.803 RESID 343 (A): CA 51.389 51.389 50.103 1.286 RESID 343 (A): CB 18.275 18.275 20.000 -1.725 RESID 343 (A): H 7.910 7.910 8.300 -0.390 RESID 344 (P): HA 4.225 4.225 4.596 -0.371 RESID 344 (P): C 178.317 178.317 177.725 0.592 RESID 344 (P): CA 65.458 65.458 62.379 3.079 RESID 344 (P): CB 31.514 31.514 32.698 -1.184 RESID 345 (E): N 117.213 117.213 118.830 -1.617 RESID 345 (E): HA 4.029 4.029 3.985 0.044 RESID 345 (E): C 178.177 178.177 178.528 -0.351 RESID 345 (E): CA 59.744 59.744 59.763 -0.019 RESID 345 (E): CB 29.133 29.133 29.079 0.054 RESID 345 (E): H 8.846 8.846 8.758 0.088 RESID 346 (A): N 121.754 121.754 121.694 0.060 RESID 346 (A): HA 4.094 4.094 4.184 -0.090 RESID 346 (A): C 179.398 179.398 179.719 -0.321 RESID 346 (A): CA 55.146 55.146 54.928 0.218 RESID 346 (A): CB 18.576 18.576 17.804 0.772 RESID 346 (A): H 7.827 7.827 8.566 -0.739 RESID 347 (L): N 118.180 118.180 119.415 -1.235 RESID 347 (L): HA 3.782 3.782 4.235 -0.453 RESID 347 (L): C 179.468 179.468 178.758 0.710 RESID 347 (L): CA 58.163 58.163 58.066 0.097 RESID 347 (L): CB 41.915 41.915 42.031 -0.116 RESID 347 (L): H 7.712 7.712 7.822 -0.110 RESID 348 (Q): N 118.557 118.557 119.390 -0.833 RESID 348 (Q): HA 3.933 3.933 4.004 -0.071 RESID 348 (Q): C 178.596 178.596 178.828 -0.232 RESID 348 (Q): CA 59.698 59.698 59.336 0.362 RESID 348 (Q): CB 28.615 28.615 28.623 -0.008 RESID 348 (Q): H 8.080 8.080 8.128 -0.048 RESID 349 (K): N 118.707 118.707 119.441 -0.734 RESID 349 (K): HA 4.062 4.062 4.145 -0.083 RESID 349 (K): C 178.299 178.299 178.519 -0.220 RESID 349 (K): CA 59.581 59.581 58.666 0.915 RESID 349 (K): CB 32.100 32.100 32.054 0.045 RESID 349 (K): H 7.893 7.893 8.598 -0.705 RESID 350 (W): N 120.963 120.963 122.705 -1.742 RESID 350 (W): HA 4.210 4.210 4.294 -0.084 RESID 350 (W): C 179.084 179.084 177.884 1.200 RESID 350 (W): CA 61.477 61.477 60.776 0.701 RESID 350 (W): CB 29.157 29.157 29.297 -0.140 RESID 350 (W): H 8.231 8.231 8.437 -0.206 RESID 351 (L): N 120.875 120.875 120.863 0.012 RESID 351 (L): HA 4.144 4.144 3.215 0.929 RESID 351 (L): C 178.509 178.509 178.652 -0.143 RESID 351 (L): CA 58.257 58.257 56.480 1.777 RESID 351 (L): CB 41.861 41.861 41.300 0.561 RESID 351 (L): H 8.788 8.788 8.077 0.711 RESID 352 (Q): N 116.803 116.803 119.945 -3.142 RESID 352 (Q): HA 3.964 3.964 4.017 -0.053 RESID 352 (Q): C 178.561 178.561 178.225 0.336 RESID 352 (Q): CA 59.567 59.567 58.676 0.891 RESID 352 (Q): CB 28.446 28.446 28.151 0.294 RESID 352 (Q): H 8.041 8.041 8.185 -0.144 RESID 353 (L): N 121.080 121.080 119.761 1.319 RESID 353 (L): HA 4.051 4.051 4.020 0.031 RESID 353 (L): C 178.666 178.666 179.176 -0.510 RESID 353 (L): CA 58.389 58.389 58.512 -0.123 RESID 353 (L): CB 42.170 42.170 41.400 0.770 RESID 353 (L): H 8.344 8.344 8.491 -0.147 RESID 354 (T): N 111.749 111.749 115.157 -3.408 RESID 354 (T): C 175.857 175.857 176.569 -0.712 RESID 354 (T): CA 66.706 66.706 67.138 -0.432 RESID 354 (T): CB 68.681 68.681 67.923 0.758 RESID 354 (T): H 8.188 8.188 7.975 0.213 RESID 355 (H): N 119.352 119.352 121.577 -2.225 RESID 355 (H): CA 59.217 59.217 60.463 -1.246 RESID 355 (H): CB 33.204 33.204 30.207 2.997 RESID 355 (H): H 7.928 7.928 8.552 -0.624 RESID 356 (E): HA 3.924 3.924 3.853 0.071 RESID 356 (E): C 179.154 179.154 179.233 -0.079 RESID 356 (E): CA 59.734 59.734 59.032 0.702 RESID 356 (E): CB 29.227 29.227 29.107 0.120 RESID 357 (V): N 119.311 119.311 119.635 -0.324 RESID 357 (V): HA 3.516 3.516 3.718 -0.202 RESID 357 (V): C 177.479 177.479 177.939 -0.460 RESID 357 (V): CA 66.803 66.803 66.922 -0.119 RESID 357 (V): CB 31.536 31.536 31.950 -0.413 RESID 357 (V): H 8.201 8.201 8.314 -0.113 RESID 358 (E): N 119.674 119.674 120.543 -0.869 RESID 358 (E): HA 4.040 4.040 4.126 -0.086 RESID 358 (E): C 178.892 178.892 179.393 -0.501 RESID 358 (E): CA 60.171 60.171 59.774 0.397 RESID 358 (E): CB 29.422 29.422 29.242 0.180 RESID 358 (E): H 7.975 7.975 8.624 -0.649 RESID 359 (V): N 118.356 118.356 121.265 -2.909 RESID 359 (V): HA 3.631 3.631 3.985 -0.354 RESID 359 (V): C 176.031 176.031 178.204 -2.173 RESID 359 (V): CA 66.749 66.749 66.600 0.149 RESID 359 (V): CB 32.069 32.069 31.381 0.688 RESID 359 (V): H 8.071 8.071 8.164 -0.093 RESID 360 (Q): N 119.015 119.015 120.509 -1.494 RESID 360 (Q): HA 4.127 4.127 3.894 0.233 RESID 360 (Q): C 178.369 178.369 178.184 0.185 RESID 360 (Q): CA 59.037 59.037 58.670 0.367 RESID 360 (Q): CB 28.209 28.209 28.316 -0.107 RESID 360 (Q): H 8.073 8.073 8.257 -0.184 RESID 361 (Y): N 120.172 120.172 119.110 1.062 RESID 361 (Y): HA 4.083 4.083 4.127 -0.044 RESID 361 (Y): C 177.200 177.200 178.024 -0.824 RESID 361 (Y): CA 61.748 61.748 62.071 -0.323 RESID 361 (Y): CB 38.352 38.352 38.357 -0.005 RESID 361 (Y): H 8.723 8.723 8.755 -0.032 RESID 362 (Y): N 118.707 118.707 120.616 -1.909 RESID 362 (Y): HA 3.973 3.973 4.027 -0.054 RESID 362 (Y): C 177.723 177.723 177.392 0.331 RESID 362 (Y): CA 62.004 62.004 60.864 1.140 RESID 362 (Y): CB 37.937 37.937 37.731 0.206 RESID 362 (Y): H 8.421 8.421 8.596 -0.175 RESID 363 (N): N 117.671 117.671 118.335 -0.664 RESID 363 (N): HA 4.353 4.353 3.722 0.631 RESID 363 (N): C 177.880 177.880 176.881 0.999 RESID 363 (N): CA 56.777 56.777 55.630 1.147 RESID 363 (N): CB 38.580 38.580 37.978 0.602 RESID 363 (N): H 8.305 8.305 7.724 0.581 RESID 364 (I): N 121.461 121.461 120.795 0.666 RESID 364 (I): HA 3.699 3.699 3.713 -0.014 RESID 364 (I): C 178.194 178.194 177.528 0.666 RESID 364 (I): CA 65.098 65.098 64.339 0.759 RESID 364 (I): CB 38.100 38.100 37.532 0.568 RESID 364 (I): H 8.201 8.201 7.984 0.217 RESID 365 (K): N 120.861 120.861 119.363 1.498 RESID 365 (K): HA 4.076 4.076 4.022 0.054 RESID 365 (K): C 179.433 179.433 178.764 0.669 RESID 365 (K): CA 59.315 59.315 59.948 -0.633 RESID 365 (K): CB 31.752 31.752 32.406 -0.654 RESID 365 (K): H 8.103 8.103 8.529 -0.426 RESID 366 (K): N 120.289 120.289 120.845 -0.556 RESID 366 (K): CA 59.630 59.630 59.836 -0.206 RESID 366 (K): CB 32.281 32.281 32.585 -0.304 RESID 366 (K): H 8.297 8.297 8.468 -0.171 RESID 367 (Q): HA 4.083 4.083 3.986 0.097 RESID 367 (Q): C 178.509 178.509 178.371 0.138 RESID 367 (Q): CA 59.022 59.022 58.636 0.386 RESID 367 (Q): CB 28.992 28.992 28.208 0.784 RESID 368 (N): N 117.931 117.931 119.869 -1.938 RESID 368 (N): HA 4.454 4.454 4.411 0.043 RESID 368 (N): C 177.078 177.078 177.291 -0.213 RESID 368 (N): CA 56.001 56.001 55.901 0.099 RESID 368 (N): CB 38.648 38.648 38.231 0.417 RESID 368 (N): H 8.289 8.289 8.201 0.088 RESID 369 (A): N 123.439 123.439 122.775 0.664 RESID 369 (A): HA 4.105 4.105 4.095 0.010 RESID 369 (A): C 179.800 179.800 179.981 -0.181 RESID 369 (A): CA 55.326 55.326 55.102 0.224 RESID 369 (A): CB 18.150 18.150 18.483 -0.333 RESID 369 (A): H 8.132 8.132 8.610 -0.478 RESID 370 (E): N 117.931 117.931 118.635 -0.704 RESID 370 (E): HA 3.942 3.942 3.965 -0.023 RESID 370 (E): C 178.561 178.561 179.570 -1.009 RESID 370 (E): CA 59.533 59.533 59.574 -0.041 RESID 370 (E): CB 29.500 29.500 29.554 -0.054 RESID 370 (E): H 8.262 8.262 8.190 0.072 RESID 371 (K): N 118.722 118.722 118.767 -0.045 RESID 371 (K): HA 4.013 4.013 4.117 -0.104 RESID 371 (K): C 178.215 178.215 179.082 -0.867 RESID 371 (K): CA 59.569 59.569 58.145 1.424 RESID 371 (K): CB 32.353 32.353 31.940 0.413 RESID 371 (K): H 7.974 7.974 7.922 0.052 RESID 372 (Q): N 117.052 117.052 120.357 -3.305 RESID 372 (Q): HA 4.007 4.007 4.005 0.002 RESID 372 (Q): C 178.317 178.317 178.512 -0.195 RESID 372 (Q): CA 58.653 58.653 59.548 -0.895 RESID 372 (Q): CB 28.578 28.578 28.772 -0.194 RESID 372 (Q): H 7.924 7.924 8.555 -0.631 RESID 373 (L): N 120.216 120.216 119.990 0.226 RESID 373 (L): HA 4.124 4.124 4.035 0.089 RESID 373 (L): C 178.578 178.578 179.007 -0.429 RESID 373 (L): CA 57.866 57.866 57.498 0.368 RESID 373 (L): CB 41.984 41.984 41.792 0.192 RESID 373 (L): H 7.897 7.897 8.254 -0.357 RESID 374 (L): N 119.894 119.894 120.954 -1.060 RESID 374 (L): HA 4.098 4.098 3.921 0.177 RESID 374 (L): C 179.137 179.137 178.633 0.504 RESID 374 (L): CA 57.895 57.895 58.343 -0.448 RESID 374 (L): CB 41.937 41.937 42.031 -0.094 RESID 374 (L): H 7.900 7.900 8.012 -0.112 RESID 375 (V): N 118.561 118.561 114.671 3.890 RESID 375 (V): HA 3.770 3.770 3.731 0.039 RESID 375 (V): C 178.282 178.282 177.612 0.670 RESID 375 (V): CA 65.307 65.307 65.775 -0.468 RESID 375 (V): CB 32.139 32.139 31.471 0.668 RESID 375 (V): H 7.959 7.959 8.250 -0.291 RESID 376 (A): N 123.776 123.776 123.660 0.116 RESID 376 (A): HA 4.166 4.166 4.049 0.117 RESID 376 (A): C 179.625 179.625 179.186 0.439 RESID 376 (A): CA 54.406 54.406 55.372 -0.966 RESID 376 (A): CB 18.263 18.263 18.159 0.104 RESID 376 (A): H 7.973 7.973 8.270 -0.297 RESID 377 (K): N 119.235 119.235 119.352 -0.117 RESID 377 (K): HA 4.083 4.083 3.978 0.105 RESID 377 (K): C 178.212 178.212 178.854 -0.642 RESID 377 (K): CA 58.831 58.831 59.319 -0.488 RESID 377 (K): CB 32.840 32.840 32.139 0.701 RESID 377 (K): H 8.234 8.234 8.549 -0.315 RESID 378 (E): N 119.513 119.513 117.870 1.643 RESID 378 (E): HA 4.127 4.127 4.116 0.011 RESID 378 (E): C 178.578 178.578 179.158 -0.580 RESID 378 (E): CA 58.543 58.543 59.210 -0.667 RESID 378 (E): CB 29.736 29.736 29.428 0.308 RESID 378 (E): H 8.307 8.307 8.094 0.213 RESID 379 (G): N 107.427 107.427 107.629 -0.202 RESID 379 (G): C 175.176 175.176 175.958 -0.782 RESID 379 (G): CA 46.613 46.613 46.830 -0.216 RESID 379 (G): H 8.275 8.275 8.175 0.100 RESID 380 (A): N 123.205 123.205 124.503 -1.298 RESID 380 (A): HA 4.162 4.162 3.977 0.185 RESID 380 (A): C 179.154 179.154 180.378 -1.224 RESID 380 (A): CA 54.232 54.232 54.856 -0.624 RESID 380 (A): CB 18.668 18.668 18.531 0.137 RESID 380 (A): H 8.007 8.007 8.617 -0.610 RESID 381 (E): N 117.360 117.360 117.241 0.119 RESID 381 (E): HA 4.099 4.099 4.368 -0.269 RESID 381 (E): C 177.811 177.811 177.960 -0.149 RESID 381 (E): CA 58.259 58.259 57.491 0.768 RESID 381 (E): CB 29.785 29.785 29.331 0.454 RESID 381 (E): H 8.169 8.169 8.153 0.016 RESID 382 (K): N 118.942 118.942 118.410 0.532 RESID 382 (K): HA 4.075 4.075 4.195 -0.120 RESID 382 (K): C 177.619 177.619 178.562 -0.943 RESID 382 (K): CA 58.343 58.343 58.020 0.323 RESID 382 (K): CB 32.809 32.809 32.705 0.104 RESID 382 (K): H 7.924 7.924 7.825 0.099 RESID 383 (I): N 117.682 117.682 114.038 3.644 RESID 383 (I): C 176.554 176.554 176.723 -0.169 RESID 383 (I): CA 62.277 62.277 62.584 -0.306 RESID 383 (I): CB 38.519 38.519 38.456 0.063 RESID 383 (I): H 7.614 7.614 7.732 -0.118 RESID 384 (K): N 122.252 122.252 121.923 0.329 RESID 384 (K): HA 4.197 4.197 4.413 -0.216 RESID 384 (K): C 176.520 176.520 174.967 1.553 RESID 384 (K): CA 57.090 57.090 55.612 1.478 RESID 384 (K): CB 33.078 33.078 32.563 0.515 RESID 384 (K): H 7.878 7.878 8.163 -0.285 RESID 385 (K): N 120.582 120.582 125.433 -4.851 RESID 385 (K): HA 4.256 4.256 4.522 -0.266 RESID 385 (K): C 176.066 176.066 175.669 0.397 RESID 385 (K): CA 56.639 56.639 55.065 1.574 RESID 385 (K): CB 33.319 33.319 33.084 0.235 RESID 385 (K): H 7.928 7.928 8.520 -0.592 RESID 386 (K): N 122.326 122.326 125.521 -3.195 RESID 386 (K): HA 4.248 4.248 4.630 -0.382 RESID 386 (K): C 175.298 175.298 176.157 -0.859 RESID 386 (K): CA 56.839 56.839 56.315 0.524 RESID 386 (K): CB 33.303 33.303 33.340 -0.037 RESID 386 (K): H 8.082 8.082 8.566 -0.484 N HA C CA CB H RESID -2 (M): -4.867 -0.032 1.434 0.393 -0.872 0.167 RESID -1 (A): -1.979 0.197 1.998 0.284 1.470 0.026 RESID 313 (R): -0.646 -0.184 -1.305 -0.715 0.319 -0.288 RESID 314 (Q): 2.345 -0.058 -2.083 -1.093 1.602 -0.355 RESID 315 (K): -1.257 0.174 -1.630 -1.714 1.403 0.424 RESID 316 (Y): 0.889 0.349 -1.460 -2.861 0.788 0.452 RESID 317 (A): 2.256 0.219 -0.836 -1.141 0.615 -0.362 RESID 318 (E): -0.170 -0.048 -1.096 0.140 -0.031 0.141 RESID 319 (E): -0.333 0.011 -0.461 0.435 0.438 -0.234 RESID 320 (E): -0.392 -0.117 -0.531 0.786 -0.225 -0.213 RESID 321 (L): -2.716 0.235 0.073 -0.502 -0.094 -0.507 RESID 322 (E): 1.717 0.090 0.124 -0.010 -0.266 -0.128 RESID 323 (Q): -1.943 -0.030 0.600 0.577 0.140 -0.134 RESID 324 (V): 4.613 0.022 -0.329 0.618 0.269 -0.578 RESID 325 (R): -0.135 -0.176 -0.209 1.317 0.467 0.361 RESID 326 (E): -2.026 -0.009 -0.419 0.678 0.138 -0.442 RESID 327 (A): -0.149 -0.055 1.061 0.403 -0.544 -0.522 RESID 328 (L): -0.537 0.064 0.402 0.297 0.685 0.449 RESID 329 (R): 2.125 -0.351 0.392 0.547 0.328 0.169 RESID 330 (K): -0.745 -0.066 0.591 0.665 0.386 -0.344 RESID 331 (A): 1.333 -0.049 -0.787 0.007 -0.480 0.095 RESID 332 (E): -0.813 -0.647 -0.962 0.195 -0.433 0.161 RESID 333 (K): -2.284 -0.113 0.528 -0.284 -0.326 -0.521 RESID 334 (E): -0.259 -0.007 0.362 -0.023 0.077 -0.083 RESID 335 (L): 0.001 -0.210 0.460 -0.315 -0.199 0.049 RESID 336 (E): -1.284 -0.271 -1.714 -0.137 0.656 -0.543 RESID 337 (S): -3.807 0.066 -0.912 -1.236 0.471 -0.469 RESID 338 (H): -1.353 0.145 -2.637 -3.309 -2.040 -0.540 RESID 339 (S): -0.809 -0.071 -0.594 -0.256 1.389 -0.569 RESID 340 (S): -1.844 0.304 -0.459 -1.364 0.828 0.210 RESID 341 (W): 0.412 0.110 0.331 -0.760 -1.614 0.415 RESID 342 (Y): 3.715 0.358 -0.170 -1.324 3.459 -0.462 RESID 343 (A): -2.803 ----- ----- 1.286 -1.725 -0.390 RESID 344 (P): ----- -0.371 0.592 3.079 -1.184 ----- RESID 345 (E): -1.617 0.044 -0.351 -0.019 0.054 0.088 RESID 346 (A): 0.060 -0.090 -0.321 0.218 0.772 -0.739 RESID 347 (L): -1.235 -0.453 0.710 0.097 -0.116 -0.110 RESID 348 (Q): -0.833 -0.071 -0.232 0.362 -0.008 -0.048 RESID 349 (K): -0.734 -0.083 -0.220 0.915 0.045 -0.705 RESID 350 (W): -1.742 -0.084 1.200 0.701 -0.140 -0.206 RESID 351 (L): 0.012 0.929 -0.143 1.777 0.561 0.711 RESID 352 (Q): -3.142 -0.053 0.336 0.891 0.294 -0.144 RESID 353 (L): 1.319 0.031 -0.510 -0.123 0.770 -0.147 RESID 354 (T): -3.408 ----- -0.712 -0.432 0.758 0.213 RESID 355 (H): -2.225 ----- ----- -1.246 2.997 -0.624 RESID 356 (E): ----- 0.071 -0.079 0.702 0.120 ----- RESID 357 (V): -0.324 -0.202 -0.460 -0.119 -0.413 -0.113 RESID 358 (E): -0.869 -0.086 -0.501 0.397 0.180 -0.649 RESID 359 (V): -2.909 -0.354 -2.173 0.149 0.688 -0.093 RESID 360 (Q): -1.494 0.233 0.185 0.367 -0.107 -0.184 RESID 361 (Y): 1.062 -0.044 -0.824 -0.323 -0.005 -0.032 RESID 362 (Y): -1.909 -0.054 0.331 1.140 0.206 -0.175 RESID 363 (N): -0.664 0.631 0.999 1.147 0.602 0.581 RESID 364 (I): 0.666 -0.014 0.666 0.759 0.568 0.217 RESID 365 (K): 1.498 0.054 0.669 -0.633 -0.654 -0.426 RESID 366 (K): -0.556 ----- ----- -0.206 -0.304 -0.171 RESID 367 (Q): ----- 0.097 0.138 0.386 0.784 ----- RESID 368 (N): -1.938 0.043 -0.213 0.099 0.417 0.088 RESID 369 (A): 0.664 0.010 -0.181 0.224 -0.333 -0.478 RESID 370 (E): -0.704 -0.023 -1.009 -0.041 -0.054 0.072 RESID 371 (K): -0.045 -0.104 -0.867 1.424 0.413 0.052 RESID 372 (Q): -3.305 0.002 -0.195 -0.895 -0.194 -0.631 RESID 373 (L): 0.226 0.089 -0.429 0.368 0.192 -0.357 RESID 374 (L): -1.060 0.177 0.504 -0.448 -0.094 -0.112 RESID 375 (V): 3.890 0.039 0.670 -0.468 0.668 -0.291 RESID 376 (A): 0.116 0.117 0.439 -0.966 0.104 -0.297 RESID 377 (K): -0.117 0.105 -0.642 -0.488 0.701 -0.315 RESID 378 (E): 1.643 0.011 -0.580 -0.667 0.308 0.213 RESID 379 (G): -0.202 ----- -0.782 -0.216 ----- 0.100 RESID 380 (A): -1.298 0.185 -1.224 -0.624 0.137 -0.610 RESID 381 (E): 0.119 -0.269 -0.149 0.768 0.454 0.016 RESID 382 (K): 0.532 -0.120 -0.943 0.323 0.104 0.099 RESID 383 (I): 3.644 ----- -0.169 -0.306 0.063 -0.118 RESID 384 (K): 0.329 -0.216 1.553 1.478 0.515 -0.285 RESID 385 (K): -4.851 -0.266 0.397 1.574 0.235 -0.592 RESID 386 (K): -3.195 -0.382 -0.859 0.524 -0.037 -0.484 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 73 Average Difference: 0.525 +/- 1.892 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 73 Average Difference: 0.005 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 74 Average Difference: 0.193 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 77 Average Difference: -0.047 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 76 Average Difference: -0.222 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 73 Average Difference: 0.154 +/- 0.335 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -3 (H): HA 4.631 4.631 4.659 -0.028 RESID -3 (H): C 174.845 174.845 174.461 0.384 RESID -3 (H): CA 56.103 56.103 55.973 0.130 RESID -3 (H): CB 29.948 29.948 29.190 0.758 RESID -2 (M): N 121.300 121.300 121.800 -0.500 RESID -2 (M): HA 4.386 4.386 4.736 -0.350 RESID -2 (M): C 175.874 175.874 175.475 0.399 RESID -2 (M): CA 55.898 55.898 53.909 1.989 RESID -2 (M): CB 33.203 33.203 34.463 -1.260 RESID -2 (M): H 8.297 8.297 8.080 0.217 RESID -1 (A): N 124.904 124.904 124.727 0.177 RESID -1 (A): HA 4.285 4.285 4.502 -0.217 RESID -1 (A): C 177.793 177.793 176.122 1.671 RESID -1 (A): CA 53.001 53.001 52.461 0.540 RESID -1 (A): CB 19.357 19.357 17.790 1.567 RESID -1 (A): H 8.311 8.311 8.408 -0.097 RESID 313 (R): N 121.930 121.930 122.297 -0.367 RESID 313 (R): HA 4.244 4.244 4.257 -0.013 RESID 313 (R): C 176.677 176.677 177.617 -0.940 RESID 313 (R): CA 57.250 57.250 58.707 -1.457 RESID 313 (R): CB 30.578 30.578 30.541 0.037 RESID 313 (R): H 8.234 8.234 8.328 -0.094 RESID 314 (Q): N 120.172 120.172 118.134 2.038 RESID 314 (Q): HA 4.149 4.149 4.188 -0.038 RESID 314 (Q): C 176.188 176.188 178.067 -1.879 RESID 314 (Q): CA 57.285 57.285 58.622 -1.337 RESID 314 (Q): CB 29.197 29.197 27.312 1.885 RESID 314 (Q): H 8.194 8.194 8.515 -0.321 RESID 315 (K): N 120.875 120.875 121.616 -0.741 RESID 315 (K): HA 4.176 4.176 4.011 0.165 RESID 315 (K): C 176.868 176.868 178.693 -1.825 RESID 315 (K): CA 57.175 57.175 58.699 -1.524 RESID 315 (K): CB 32.980 32.980 31.881 1.099 RESID 315 (K): H 8.041 8.041 7.587 0.454 RESID 316 (Y): N 119.630 119.630 118.885 0.745 RESID 316 (Y): HA 4.488 4.488 4.173 0.315 RESID 316 (Y): C 176.607 176.607 178.106 -1.499 RESID 316 (Y): CA 58.849 58.849 62.025 -3.176 RESID 316 (Y): CB 38.701 38.701 37.971 0.730 RESID 316 (Y): H 8.051 8.051 7.595 0.456 RESID 317 (A): N 123.747 123.747 121.067 2.680 RESID 317 (A): HA 4.196 4.196 3.945 0.251 RESID 317 (A): C 179.032 179.032 179.694 -0.662 RESID 317 (A): CA 54.309 54.309 55.474 -1.165 RESID 317 (A): CB 18.668 18.668 17.975 0.693 RESID 317 (A): H 8.319 8.319 8.785 -0.466 RESID 318 (E): N 118.341 118.341 118.975 -0.634 RESID 318 (E): HA 3.965 3.965 4.001 -0.036 RESID 318 (E): C 178.247 178.247 178.970 -0.723 RESID 318 (E): CA 59.706 59.706 59.673 0.033 RESID 318 (E): CB 29.592 29.592 29.565 0.027 RESID 318 (E): H 8.581 8.581 8.314 0.267 RESID 319 (E): N 118.808 118.808 119.062 -0.254 RESID 319 (E): HA 4.060 4.060 3.977 0.083 RESID 319 (E): C 178.875 178.875 179.428 -0.553 RESID 319 (E): CA 59.681 59.681 59.432 0.249 RESID 319 (E): CB 29.673 29.673 29.545 0.128 RESID 319 (E): H 8.301 8.301 8.383 -0.082 RESID 320 (E): N 119.996 119.996 120.251 -0.255 RESID 320 (E): HA 4.040 4.040 4.102 -0.062 RESID 320 (E): C 178.509 178.509 178.950 -0.441 RESID 320 (E): CA 59.528 59.528 59.026 0.502 RESID 320 (E): CB 29.564 29.564 29.358 0.206 RESID 320 (E): H 8.144 8.144 8.600 -0.456 RESID 321 (L): N 119.147 119.147 120.755 -1.608 RESID 321 (L): HA 4.115 4.115 3.890 0.225 RESID 321 (L): C 178.683 178.683 178.762 -0.079 RESID 321 (L): CA 57.986 57.986 58.251 -0.265 RESID 321 (L): CB 41.942 41.942 42.076 -0.134 RESID 321 (L): H 8.018 8.018 8.534 -0.516 RESID 322 (E): N 119.055 119.055 116.813 2.242 RESID 322 (E): HA 4.040 4.040 3.937 0.103 RESID 322 (E): C 179.032 179.032 178.731 0.301 RESID 322 (E): CA 59.595 59.595 59.076 0.519 RESID 322 (E): CB 29.122 29.122 28.918 0.204 RESID 322 (E): H 8.082 8.082 8.249 -0.167 RESID 323 (Q): N 118.092 118.092 120.693 -2.601 RESID 323 (Q): HA 4.047 4.047 4.080 -0.033 RESID 323 (Q): C 179.154 179.154 178.577 0.577 RESID 323 (Q): CA 59.318 59.318 58.462 0.857 RESID 323 (Q): CB 28.449 28.449 28.394 0.055 RESID 323 (Q): H 7.841 7.841 8.182 -0.341 RESID 324 (V): N 121.608 121.608 117.263 4.345 RESID 324 (V): HA 3.625 3.625 3.604 0.021 RESID 324 (V): C 177.497 177.497 177.808 -0.311 RESID 324 (V): CA 66.727 66.727 66.156 0.570 RESID 324 (V): CB 31.670 31.670 31.389 0.281 RESID 324 (V): H 7.997 7.997 8.629 -0.632 RESID 325 (R): N 119.044 119.044 118.970 0.074 RESID 325 (R): HA 3.904 3.904 4.009 -0.105 RESID 325 (R): C 178.317 178.317 178.498 -0.181 RESID 325 (R): CA 60.599 60.599 59.467 1.132 RESID 325 (R): CB 30.212 30.212 29.762 0.450 RESID 325 (R): H 8.372 8.372 7.931 0.441 RESID 326 (E): N 118.063 118.063 120.014 -1.951 RESID 326 (E): HA 4.094 4.094 4.128 -0.034 RESID 326 (E): C 178.613 178.613 179.019 -0.406 RESID 326 (E): CA 59.313 59.313 58.741 0.572 RESID 326 (E): CB 29.274 29.274 29.068 0.206 RESID 326 (E): H 8.076 8.076 8.445 -0.369 RESID 327 (A): N 123.324 123.324 123.466 -0.142 RESID 327 (A): HA 4.090 4.090 4.137 -0.047 RESID 327 (A): C 180.969 180.969 179.917 1.052 RESID 327 (A): CA 55.584 55.584 55.206 0.378 RESID 327 (A): CB 17.696 17.696 18.265 -0.569 RESID 327 (A): H 8.004 8.004 8.496 -0.492 RESID 328 (L): N 119.249 119.249 119.764 -0.515 RESID 328 (L): HA 4.135 4.135 4.092 0.043 RESID 328 (L): C 179.643 179.643 179.333 0.310 RESID 328 (L): CA 58.193 58.193 57.745 0.448 RESID 328 (L): CB 41.725 41.725 40.983 0.742 RESID 328 (L): H 8.553 8.553 8.091 0.462 RESID 329 (R): N 120.249 120.249 117.907 2.342 RESID 329 (R): HA 4.121 4.121 4.286 -0.165 RESID 329 (R): C 179.503 179.503 179.116 0.387 RESID 329 (R): CA 59.723 59.723 59.309 0.414 RESID 329 (R): CB 30.282 30.282 29.881 0.401 RESID 329 (R): H 8.279 8.279 8.209 0.070 RESID 330 (K): N 119.850 119.850 120.715 -0.865 RESID 330 (K): HA 3.953 3.953 4.076 -0.123 RESID 330 (K): C 179.032 179.032 178.306 0.726 RESID 330 (K): CA 59.822 59.822 59.020 0.802 RESID 330 (K): CB 32.437 32.437 32.132 0.305 RESID 330 (K): H 8.084 8.084 8.358 -0.274 RESID 331 (A): N 122.296 122.296 121.388 0.908 RESID 331 (A): HA 4.072 4.072 4.177 -0.105 RESID 331 (A): C 179.276 179.276 179.893 -0.617 RESID 331 (A): CA 55.218 55.218 55.222 -0.004 RESID 331 (A): CB 17.969 17.969 18.695 -0.726 RESID 331 (A): H 8.156 8.156 8.086 0.070 RESID 332 (E): N 118.063 118.063 118.793 -0.730 RESID 332 (E): HA 3.527 3.527 4.171 -0.644 RESID 332 (E): C 178.142 178.142 179.078 -0.936 RESID 332 (E): CA 59.750 59.750 59.502 0.248 RESID 332 (E): CB 29.014 29.014 29.472 -0.458 RESID 332 (E): H 8.311 8.311 8.209 0.102 RESID 333 (K): N 117.403 117.403 119.955 -2.552 RESID 333 (K): HA 4.006 4.006 4.369 -0.363 RESID 333 (K): C 179.660 179.660 179.006 0.654 RESID 333 (K): CA 58.480 58.480 58.601 -0.121 RESID 333 (K): CB 31.946 31.946 32.282 -0.337 RESID 333 (K): H 7.694 7.694 8.252 -0.558 RESID 334 (E): N 120.483 120.483 120.825 -0.342 RESID 334 (E): HA 4.050 4.050 4.106 -0.056 RESID 334 (E): C 179.102 179.102 178.705 0.397 RESID 334 (E): CA 59.175 59.175 59.660 -0.485 RESID 334 (E): CB 29.152 29.152 29.636 -0.484 RESID 334 (E): H 7.911 7.911 8.013 -0.102 RESID 335 (L): N 120.905 120.905 120.788 0.117 RESID 335 (L): HA 3.902 3.902 4.133 -0.231 RESID 335 (L): C 179.311 179.311 179.401 -0.090 RESID 335 (L): CA 58.231 58.231 58.335 -0.104 RESID 335 (L): CB 41.680 41.680 41.599 0.081 RESID 335 (L): H 8.179 8.179 8.107 0.072 RESID 336 (E): N 117.321 117.321 119.343 -2.022 RESID 336 (E): HA 3.909 3.909 4.124 -0.215 RESID 336 (E): C 178.369 178.369 179.216 -0.847 RESID 336 (E): CA 58.703 58.703 59.246 -0.543 RESID 336 (E): CB 29.667 29.667 28.949 0.718 RESID 336 (E): H 8.133 8.133 8.623 -0.490 RESID 337 (S): N 112.613 112.613 114.836 -2.223 RESID 337 (S): HA 4.247 4.247 4.241 0.006 RESID 337 (S): C 174.792 174.792 174.962 -0.170 RESID 337 (S): CA 59.939 59.939 61.497 -1.558 RESID 337 (S): CB 63.686 63.686 63.469 0.217 RESID 337 (S): H 7.784 7.784 8.004 -0.220 RESID 338 (H): N 118.649 118.649 119.110 -0.461 RESID 338 (H): HA 4.672 4.672 4.749 -0.077 RESID 338 (H): C 174.827 174.827 177.619 -2.792 RESID 338 (H): CA 55.514 55.514 58.561 -3.047 RESID 338 (H): CB 28.796 28.796 31.013 -2.217 RESID 338 (H): H 7.827 7.827 8.369 -0.542 RESID 339 (S): N 115.440 115.440 116.436 -0.996 RESID 339 (S): HA 4.269 4.269 4.417 -0.148 RESID 339 (S): C 175.159 175.159 175.562 -0.403 RESID 339 (S): CA 60.454 60.454 61.143 -0.689 RESID 339 (S): CB 63.508 63.508 62.530 0.978 RESID 339 (S): H 7.950 7.950 8.718 -0.768 RESID 340 (S): N 115.411 115.411 116.469 -1.058 RESID 340 (S): HA 4.334 4.334 4.010 0.324 RESID 340 (S): C 174.531 174.531 174.356 0.175 RESID 340 (S): CA 59.460 59.460 60.640 -1.180 RESID 340 (S): CB 63.644 63.644 62.764 0.880 RESID 340 (S): H 8.110 8.110 7.923 0.187 RESID 341 (W): N 121.124 121.124 119.152 1.972 RESID 341 (W): HA 4.520 4.520 4.627 -0.107 RESID 341 (W): C 175.473 175.473 175.601 -0.128 RESID 341 (W): CA 57.359 57.359 57.786 -0.427 RESID 341 (W): CB 29.552 29.552 31.053 -1.501 RESID 341 (W): H 7.937 7.937 7.312 0.625 RESID 342 (Y): N 118.854 118.854 115.639 3.215 RESID 342 (Y): HA 4.485 4.485 4.376 0.109 RESID 342 (Y): C 174.565 174.565 175.233 -0.668 RESID 342 (Y): CA 57.243 57.243 58.584 -1.341 RESID 342 (Y): CB 39.528 39.528 36.575 2.953 RESID 342 (Y): H 7.490 7.490 8.045 -0.555 RESID 343 (A): N 125.050 125.050 128.784 -3.734 RESID 343 (A): CA 51.389 51.389 49.929 1.460 RESID 343 (A): CB 18.275 18.275 19.297 -1.022 RESID 343 (A): H 7.910 7.910 8.473 -0.563 RESID 344 (P): HA 4.225 4.225 4.527 -0.302 RESID 344 (P): C 178.317 178.317 177.990 0.327 RESID 344 (P): CA 65.458 65.458 62.594 2.864 RESID 344 (P): CB 31.514 31.514 32.541 -1.027 RESID 345 (E): N 117.213 117.213 118.865 -1.652 RESID 345 (E): HA 4.029 4.029 3.969 0.060 RESID 345 (E): C 178.177 178.177 178.567 -0.390 RESID 345 (E): CA 59.744 59.744 59.827 -0.083 RESID 345 (E): CB 29.133 29.133 29.116 0.017 RESID 345 (E): H 8.846 8.846 8.733 0.113 RESID 346 (A): N 121.754 121.754 121.452 0.302 RESID 346 (A): HA 4.094 4.094 4.167 -0.073 RESID 346 (A): C 179.398 179.398 179.686 -0.288 RESID 346 (A): CA 55.146 55.146 54.895 0.251 RESID 346 (A): CB 18.576 18.576 17.788 0.788 RESID 346 (A): H 7.827 7.827 8.539 -0.712 RESID 347 (L): N 118.180 118.180 119.277 -1.097 RESID 347 (L): HA 3.782 3.782 4.101 -0.319 RESID 347 (L): C 179.468 179.468 178.664 0.804 RESID 347 (L): CA 58.163 58.163 57.940 0.223 RESID 347 (L): CB 41.915 41.915 41.879 0.036 RESID 347 (L): H 7.712 7.712 7.761 -0.049 RESID 348 (Q): N 118.557 118.557 119.003 -0.446 RESID 348 (Q): HA 3.933 3.933 3.924 0.009 RESID 348 (Q): C 178.596 178.596 178.707 -0.111 RESID 348 (Q): CA 59.698 59.698 59.451 0.247 RESID 348 (Q): CB 28.615 28.615 28.643 -0.028 RESID 348 (Q): H 8.080 8.080 8.078 0.002 RESID 349 (K): N 118.707 118.707 119.384 -0.677 RESID 349 (K): HA 4.062 4.062 4.136 -0.074 RESID 349 (K): C 178.299 178.299 178.443 -0.144 RESID 349 (K): CA 59.581 59.581 58.601 0.980 RESID 349 (K): CB 32.100 32.100 31.994 0.106 RESID 349 (K): H 7.893 7.893 8.536 -0.643 RESID 350 (W): N 120.963 120.963 122.772 -1.809 RESID 350 (W): HA 4.210 4.210 4.271 -0.061 RESID 350 (W): C 179.084 179.084 177.848 1.236 RESID 350 (W): CA 61.477 61.477 60.625 0.852 RESID 350 (W): CB 29.157 29.157 29.343 -0.186 RESID 350 (W): H 8.231 8.231 8.466 -0.235 RESID 351 (L): N 120.875 120.875 120.618 0.257 RESID 351 (L): HA 4.144 4.144 3.229 0.915 RESID 351 (L): C 178.509 178.509 178.555 -0.046 RESID 351 (L): CA 58.257 58.257 56.642 1.615 RESID 351 (L): CB 41.861 41.861 41.204 0.657 RESID 351 (L): H 8.788 8.788 8.058 0.730 RESID 352 (Q): N 116.803 116.803 119.901 -3.098 RESID 352 (Q): HA 3.964 3.964 4.153 -0.189 RESID 352 (Q): C 178.561 178.561 178.356 0.205 RESID 352 (Q): CA 59.567 59.567 58.355 1.212 RESID 352 (Q): CB 28.446 28.446 28.163 0.283 RESID 352 (Q): H 8.041 8.041 8.122 -0.081 RESID 353 (L): N 121.080 121.080 120.532 0.548 RESID 353 (L): HA 4.051 4.051 4.011 0.040 RESID 353 (L): C 178.666 178.666 179.208 -0.542 RESID 353 (L): CA 58.389 58.389 58.619 -0.230 RESID 353 (L): CB 42.170 42.170 41.454 0.716 RESID 353 (L): H 8.344 8.344 8.640 -0.296 RESID 354 (T): N 111.749 111.749 115.197 -3.448 RESID 354 (T): C 175.857 175.857 176.502 -0.645 RESID 354 (T): CA 66.706 66.706 67.185 -0.479 RESID 354 (T): CB 68.681 68.681 68.005 0.676 RESID 354 (T): H 8.188 8.188 7.952 0.236 RESID 355 (H): N 119.352 119.352 121.357 -2.005 RESID 355 (H): CA 59.217 59.217 60.085 -0.868 RESID 355 (H): CB 33.204 33.204 30.068 3.136 RESID 355 (H): H 7.928 7.928 8.603 -0.675 RESID 356 (E): HA 3.924 3.924 3.752 0.172 RESID 356 (E): C 179.154 179.154 179.193 -0.039 RESID 356 (E): CA 59.734 59.734 59.023 0.712 RESID 356 (E): CB 29.227 29.227 29.524 -0.297 RESID 357 (V): N 119.311 119.311 119.963 -0.652 RESID 357 (V): HA 3.516 3.516 3.731 -0.215 RESID 357 (V): C 177.479 177.479 177.849 -0.370 RESID 357 (V): CA 66.803 66.803 66.774 0.029 RESID 357 (V): CB 31.536 31.536 32.008 -0.472 RESID 357 (V): H 8.201 8.201 8.081 0.120 RESID 358 (E): N 119.674 119.674 120.351 -0.677 RESID 358 (E): HA 4.040 4.040 4.138 -0.098 RESID 358 (E): C 178.892 178.892 179.496 -0.604 RESID 358 (E): CA 60.171 60.171 59.832 0.339 RESID 358 (E): CB 29.422 29.422 29.268 0.154 RESID 358 (E): H 7.975 7.975 8.681 -0.706 RESID 359 (V): N 118.356 118.356 121.048 -2.692 RESID 359 (V): HA 3.631 3.631 3.942 -0.311 RESID 359 (V): C 176.031 176.031 178.185 -2.154 RESID 359 (V): CA 66.749 66.749 66.237 0.512 RESID 359 (V): CB 32.069 32.069 31.641 0.428 RESID 359 (V): H 8.071 8.071 8.262 -0.191 RESID 360 (Q): N 119.015 119.015 120.651 -1.636 RESID 360 (Q): HA 4.127 4.127 3.932 0.195 RESID 360 (Q): C 178.369 178.369 178.163 0.206 RESID 360 (Q): CA 59.037 59.037 58.515 0.522 RESID 360 (Q): CB 28.209 28.209 28.077 0.132 RESID 360 (Q): H 8.073 8.073 8.096 -0.023 RESID 361 (Y): N 120.172 120.172 118.617 1.555 RESID 361 (Y): HA 4.083 4.083 4.134 -0.051 RESID 361 (Y): C 177.200 177.200 177.787 -0.587 RESID 361 (Y): CA 61.748 61.748 62.002 -0.254 RESID 361 (Y): CB 38.352 38.352 38.431 -0.079 RESID 361 (Y): H 8.723 8.723 8.809 -0.086 RESID 362 (Y): N 118.707 118.707 120.410 -1.703 RESID 362 (Y): HA 3.973 3.973 4.026 -0.053 RESID 362 (Y): C 177.723 177.723 177.407 0.316 RESID 362 (Y): CA 62.004 62.004 60.900 1.104 RESID 362 (Y): CB 37.937 37.937 37.807 0.130 RESID 362 (Y): H 8.421 8.421 8.693 -0.272 RESID 363 (N): N 117.671 117.671 118.161 -0.490 RESID 363 (N): HA 4.353 4.353 3.700 0.653 RESID 363 (N): C 177.880 177.880 176.817 1.063 RESID 363 (N): CA 56.777 56.777 56.295 0.482 RESID 363 (N): CB 38.580 38.580 38.413 0.167 RESID 363 (N): H 8.305 8.305 7.734 0.571 RESID 364 (I): N 121.461 121.461 121.180 0.281 RESID 364 (I): HA 3.699 3.699 3.726 -0.027 RESID 364 (I): C 178.194 178.194 177.379 0.815 RESID 364 (I): CA 65.098 65.098 64.430 0.669 RESID 364 (I): CB 38.100 38.100 37.604 0.496 RESID 364 (I): H 8.201 8.201 8.018 0.183 RESID 365 (K): N 120.861 120.861 119.147 1.714 RESID 365 (K): HA 4.076 4.076 4.042 0.034 RESID 365 (K): C 179.433 179.433 178.719 0.714 RESID 365 (K): CA 59.315 59.315 59.898 -0.583 RESID 365 (K): CB 31.752 31.752 32.406 -0.654 RESID 365 (K): H 8.103 8.103 8.644 -0.541 RESID 366 (K): N 120.289 120.289 120.860 -0.571 RESID 366 (K): CA 59.630 59.630 59.869 -0.239 RESID 366 (K): CB 32.281 32.281 32.536 -0.255 RESID 366 (K): H 8.297 8.297 8.385 -0.088 RESID 367 (Q): HA 4.083 4.083 3.978 0.105 RESID 367 (Q): C 178.509 178.509 178.428 0.081 RESID 367 (Q): CA 59.022 59.022 58.690 0.333 RESID 367 (Q): CB 28.992 28.992 28.197 0.795 RESID 368 (N): N 117.931 117.931 119.438 -1.507 RESID 368 (N): HA 4.454 4.454 4.415 0.039 RESID 368 (N): C 177.078 177.078 177.616 -0.538 RESID 368 (N): CA 56.001 56.001 56.362 -0.361 RESID 368 (N): CB 38.648 38.648 38.558 0.090 RESID 368 (N): H 8.289 8.289 8.365 -0.076 RESID 369 (A): N 123.439 123.439 123.853 -0.414 RESID 369 (A): HA 4.105 4.105 4.102 0.003 RESID 369 (A): C 179.800 179.800 179.784 0.016 RESID 369 (A): CA 55.326 55.326 55.233 0.093 RESID 369 (A): CB 18.150 18.150 18.462 -0.312 RESID 369 (A): H 8.132 8.132 8.783 -0.651 RESID 370 (E): N 117.931 117.931 118.642 -0.711 RESID 370 (E): HA 3.942 3.942 3.939 0.003 RESID 370 (E): C 178.561 178.561 179.183 -0.622 RESID 370 (E): CA 59.533 59.533 59.474 0.059 RESID 370 (E): CB 29.500 29.500 29.581 -0.080 RESID 370 (E): H 8.262 8.262 8.274 -0.012 RESID 371 (K): N 118.722 118.722 119.886 -1.164 RESID 371 (K): HA 4.013 4.013 4.013 -0.000 RESID 371 (K): C 178.215 178.215 178.713 -0.498 RESID 371 (K): CA 59.569 59.569 58.881 0.688 RESID 371 (K): CB 32.353 32.353 32.247 0.106 RESID 371 (K): H 7.974 7.974 7.970 0.004 RESID 372 (Q): N 117.052 117.052 119.444 -2.392 RESID 372 (Q): HA 4.007 4.007 3.996 0.011 RESID 372 (Q): C 178.317 178.317 178.425 -0.108 RESID 372 (Q): CA 58.653 58.653 59.377 -0.724 RESID 372 (Q): CB 28.578 28.578 28.871 -0.293 RESID 372 (Q): H 7.924 7.924 8.404 -0.480 RESID 373 (L): N 120.216 120.216 120.208 0.008 RESID 373 (L): HA 4.124 4.124 4.078 0.046 RESID 373 (L): C 178.578 178.578 179.141 -0.563 RESID 373 (L): CA 57.866 57.866 57.466 0.400 RESID 373 (L): CB 41.984 41.984 41.766 0.218 RESID 373 (L): H 7.897 7.897 8.542 -0.645 RESID 374 (L): N 119.894 119.894 121.700 -1.806 RESID 374 (L): HA 4.098 4.098 4.032 0.066 RESID 374 (L): C 179.137 179.137 178.325 0.812 RESID 374 (L): CA 57.895 57.895 58.252 -0.357 RESID 374 (L): CB 41.937 41.937 41.161 0.776 RESID 374 (L): H 7.900 7.900 8.044 -0.144 RESID 375 (V): N 118.561 118.561 115.780 2.781 RESID 375 (V): HA 3.770 3.770 3.841 -0.071 RESID 375 (V): C 178.282 178.282 178.069 0.213 RESID 375 (V): CA 65.307 65.307 65.978 -0.671 RESID 375 (V): CB 32.139 32.139 30.516 1.623 RESID 375 (V): H 7.959 7.959 8.214 -0.255 RESID 376 (A): N 123.776 123.776 123.778 -0.002 RESID 376 (A): HA 4.166 4.166 4.102 0.064 RESID 376 (A): C 179.625 179.625 179.423 0.202 RESID 376 (A): CA 54.406 54.406 55.244 -0.838 RESID 376 (A): CB 18.263 18.263 18.370 -0.107 RESID 376 (A): H 7.973 7.973 8.260 -0.287 RESID 377 (K): N 119.235 119.235 119.690 -0.455 RESID 377 (K): HA 4.083 4.083 3.993 0.090 RESID 377 (K): C 178.212 178.212 178.815 -0.603 RESID 377 (K): CA 58.831 58.831 59.353 -0.522 RESID 377 (K): CB 32.840 32.840 32.070 0.770 RESID 377 (K): H 8.234 8.234 8.482 -0.248 RESID 378 (E): N 119.513 119.513 117.866 1.647 RESID 378 (E): HA 4.127 4.127 4.113 0.014 RESID 378 (E): C 178.578 178.578 179.076 -0.498 RESID 378 (E): CA 58.543 58.543 59.141 -0.598 RESID 378 (E): CB 29.736 29.736 29.352 0.384 RESID 378 (E): H 8.307 8.307 8.121 0.186 RESID 379 (G): N 107.427 107.427 107.666 -0.239 RESID 379 (G): C 175.176 175.176 175.987 -0.811 RESID 379 (G): CA 46.613 46.613 47.071 -0.458 RESID 379 (G): H 8.275 8.275 8.204 0.071 RESID 380 (A): N 123.205 123.205 124.587 -1.382 RESID 380 (A): HA 4.162 4.162 3.944 0.218 RESID 380 (A): C 179.154 179.154 179.306 -0.152 RESID 380 (A): CA 54.232 54.232 55.102 -0.870 RESID 380 (A): CB 18.668 18.668 18.830 -0.162 RESID 380 (A): H 8.007 8.007 8.540 -0.533 RESID 381 (E): N 117.360 117.360 116.339 1.021 RESID 381 (E): HA 4.099 4.099 4.149 -0.050 RESID 381 (E): C 177.811 177.811 178.095 -0.284 RESID 381 (E): CA 58.259 58.259 57.926 0.333 RESID 381 (E): CB 29.785 29.785 29.717 0.068 RESID 381 (E): H 8.169 8.169 8.076 0.093 RESID 382 (K): N 118.942 118.942 117.565 1.377 RESID 382 (K): HA 4.075 4.075 4.226 -0.151 RESID 382 (K): C 177.619 177.619 178.544 -0.925 RESID 382 (K): CA 58.343 58.343 57.791 0.552 RESID 382 (K): CB 32.809 32.809 32.787 0.022 RESID 382 (K): H 7.924 7.924 7.826 0.098 RESID 383 (I): N 117.682 117.682 113.813 3.869 RESID 383 (I): C 176.554 176.554 176.877 -0.323 RESID 383 (I): CA 62.277 62.277 62.987 -0.710 RESID 383 (I): CB 38.519 38.519 38.266 0.254 RESID 383 (I): H 7.614 7.614 7.904 -0.290 RESID 384 (K): N 122.252 122.252 122.731 -0.479 RESID 384 (K): HA 4.197 4.197 4.271 -0.074 RESID 384 (K): C 176.520 176.520 175.079 1.441 RESID 384 (K): CA 57.090 57.090 55.985 1.105 RESID 384 (K): CB 33.078 33.078 30.738 2.340 RESID 384 (K): H 7.878 7.878 8.393 -0.515 RESID 385 (K): N 120.582 120.582 123.952 -3.370 RESID 385 (K): HA 4.256 4.256 4.383 -0.127 RESID 385 (K): C 176.066 176.066 175.137 0.929 RESID 385 (K): CA 56.639 56.639 56.221 0.418 RESID 385 (K): CB 33.319 33.319 33.418 -0.099 RESID 385 (K): H 7.928 7.928 7.818 0.110 RESID 386 (K): N 122.326 122.326 122.972 -0.646 RESID 386 (K): HA 4.248 4.248 4.632 -0.384 RESID 386 (K): C 175.298 175.298 176.765 -1.467 RESID 386 (K): CA 56.839 56.839 55.805 1.034 RESID 386 (K): CB 33.303 33.303 33.123 0.180 RESID 386 (K): H 8.082 8.082 8.237 -0.155 N HA C CA CB H RESID -2 (M): -0.500 -0.350 0.399 1.989 -1.260 0.217 RESID -1 (A): 0.177 -0.217 1.671 0.540 1.567 -0.097 RESID 313 (R): -0.367 -0.013 -0.940 -1.457 0.037 -0.094 RESID 314 (Q): 2.038 -0.038 -1.879 -1.337 1.885 -0.321 RESID 315 (K): -0.741 0.165 -1.825 -1.524 1.099 0.454 RESID 316 (Y): 0.745 0.315 -1.499 -3.176 0.730 0.456 RESID 317 (A): 2.680 0.251 -0.662 -1.165 0.693 -0.466 RESID 318 (E): -0.634 -0.036 -0.723 0.033 0.027 0.267 RESID 319 (E): -0.254 0.083 -0.553 0.249 0.128 -0.082 RESID 320 (E): -0.255 -0.062 -0.441 0.502 0.206 -0.456 RESID 321 (L): -1.608 0.225 -0.079 -0.265 -0.134 -0.516 RESID 322 (E): 2.242 0.103 0.301 0.519 0.204 -0.167 RESID 323 (Q): -2.601 -0.033 0.577 0.857 0.055 -0.341 RESID 324 (V): 4.345 0.021 -0.311 0.570 0.281 -0.632 RESID 325 (R): 0.074 -0.105 -0.181 1.132 0.450 0.441 RESID 326 (E): -1.951 -0.034 -0.406 0.572 0.206 -0.369 RESID 327 (A): -0.142 -0.047 1.052 0.378 -0.569 -0.492 RESID 328 (L): -0.515 0.043 0.310 0.448 0.742 0.462 RESID 329 (R): 2.342 -0.165 0.387 0.414 0.401 0.070 RESID 330 (K): -0.865 -0.123 0.726 0.802 0.305 -0.274 RESID 331 (A): 0.908 -0.105 -0.617 -0.004 -0.726 0.070 RESID 332 (E): -0.730 -0.644 -0.936 0.248 -0.458 0.102 RESID 333 (K): -2.552 -0.363 0.654 -0.121 -0.337 -0.558 RESID 334 (E): -0.342 -0.056 0.397 -0.485 -0.484 -0.102 RESID 335 (L): 0.117 -0.231 -0.090 -0.104 0.081 0.072 RESID 336 (E): -2.022 -0.215 -0.847 -0.543 0.718 -0.490 RESID 337 (S): -2.223 0.006 -0.170 -1.558 0.217 -0.220 RESID 338 (H): -0.461 -0.077 -2.792 -3.047 -2.217 -0.542 RESID 339 (S): -0.996 -0.148 -0.403 -0.689 0.978 -0.768 RESID 340 (S): -1.058 0.324 0.175 -1.180 0.880 0.187 RESID 341 (W): 1.972 -0.107 -0.128 -0.427 -1.501 0.625 RESID 342 (Y): 3.215 0.109 -0.668 -1.341 2.953 -0.555 RESID 343 (A): -3.734 ----- ----- 1.460 -1.022 -0.563 RESID 344 (P): ----- -0.302 0.327 2.864 -1.027 ----- RESID 345 (E): -1.652 0.060 -0.390 -0.083 0.017 0.113 RESID 346 (A): 0.302 -0.073 -0.288 0.251 0.788 -0.712 RESID 347 (L): -1.097 -0.319 0.804 0.223 0.036 -0.049 RESID 348 (Q): -0.446 0.009 -0.111 0.247 -0.028 0.002 RESID 349 (K): -0.677 -0.074 -0.144 0.980 0.106 -0.643 RESID 350 (W): -1.809 -0.061 1.236 0.852 -0.186 -0.235 RESID 351 (L): 0.257 0.915 -0.046 1.615 0.657 0.730 RESID 352 (Q): -3.098 -0.189 0.205 1.212 0.283 -0.081 RESID 353 (L): 0.548 0.040 -0.542 -0.230 0.716 -0.296 RESID 354 (T): -3.448 ----- -0.645 -0.479 0.676 0.236 RESID 355 (H): -2.005 ----- ----- -0.868 3.136 -0.675 RESID 356 (E): ----- 0.172 -0.039 0.712 -0.297 ----- RESID 357 (V): -0.652 -0.215 -0.370 0.029 -0.472 0.120 RESID 358 (E): -0.677 -0.098 -0.604 0.339 0.154 -0.706 RESID 359 (V): -2.692 -0.311 -2.154 0.512 0.428 -0.191 RESID 360 (Q): -1.636 0.195 0.206 0.522 0.132 -0.023 RESID 361 (Y): 1.555 -0.051 -0.587 -0.254 -0.079 -0.086 RESID 362 (Y): -1.703 -0.053 0.316 1.104 0.130 -0.272 RESID 363 (N): -0.490 0.653 1.063 0.482 0.167 0.571 RESID 364 (I): 0.281 -0.027 0.815 0.669 0.496 0.183 RESID 365 (K): 1.714 0.034 0.714 -0.583 -0.654 -0.541 RESID 366 (K): -0.571 ----- ----- -0.239 -0.255 -0.088 RESID 367 (Q): ----- 0.105 0.081 0.333 0.795 ----- RESID 368 (N): -1.507 0.039 -0.538 -0.361 0.090 -0.076 RESID 369 (A): -0.414 0.003 0.016 0.093 -0.312 -0.651 RESID 370 (E): -0.711 0.003 -0.622 0.059 -0.080 -0.012 RESID 371 (K): -1.164 -0.000 -0.498 0.688 0.106 0.004 RESID 372 (Q): -2.392 0.011 -0.108 -0.724 -0.293 -0.480 RESID 373 (L): 0.008 0.046 -0.563 0.400 0.218 -0.645 RESID 374 (L): -1.806 0.066 0.812 -0.357 0.776 -0.144 RESID 375 (V): 2.781 -0.071 0.213 -0.671 1.623 -0.255 RESID 376 (A): -0.002 0.064 0.202 -0.838 -0.107 -0.287 RESID 377 (K): -0.455 0.090 -0.603 -0.522 0.770 -0.248 RESID 378 (E): 1.647 0.014 -0.498 -0.598 0.384 0.186 RESID 379 (G): -0.239 ----- -0.811 -0.458 ----- 0.071 RESID 380 (A): -1.382 0.218 -0.152 -0.870 -0.162 -0.533 RESID 381 (E): 1.021 -0.050 -0.284 0.333 0.068 0.093 RESID 382 (K): 1.377 -0.151 -0.925 0.552 0.022 0.098 RESID 383 (I): 3.869 ----- -0.323 -0.710 0.254 -0.290 RESID 384 (K): -0.479 -0.074 1.441 1.105 2.340 -0.515 RESID 385 (K): -3.370 -0.127 0.929 0.418 -0.099 0.110 RESID 386 (K): -0.646 -0.384 -1.467 1.034 0.180 -0.155 DATA CS_STAT_INFO N RMS: 1.712 ppm Count: 73 Average Difference: 0.350 +/- 1.687 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 73 Average Difference: 0.015 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 74 Average Difference: 0.176 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 77 Average Difference: -0.016 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 76 Average Difference: -0.242 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 73 Average Difference: 0.151 +/- 0.356 ppm