For BMRB entry 19363: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.770 -0.249 RESID -4 (S): CA 58.261 58.261 58.457 -0.196 RESID -4 (S): CB 64.002 64.002 63.148 0.854 RESID -3 (H): HA 4.717 4.717 4.465 0.252 RESID -3 (H): C 174.662 174.662 174.801 -0.139 RESID -3 (H): CA 56.091 56.091 56.616 -0.525 RESID -3 (H): CB 29.675 29.675 30.627 -0.952 RESID -2 (M): N 121.235 121.235 119.871 1.364 RESID -2 (M): HA 4.462 4.462 4.586 -0.124 RESID -2 (M): C 175.834 175.834 174.210 1.624 RESID -2 (M): CA 55.717 55.717 55.123 0.594 RESID -2 (M): CB 32.983 32.983 32.664 0.319 RESID -2 (M): H 8.348 8.348 7.988 0.360 RESID -1 (A): N 124.911 124.911 127.168 -2.257 RESID -1 (A): HA 4.361 4.361 4.735 -0.374 RESID -1 (A): C 177.770 177.770 176.918 0.852 RESID -1 (A): CA 52.906 52.906 51.135 1.771 RESID -1 (A): CB 19.137 19.137 21.142 -2.005 RESID -1 (A): H 8.329 8.329 8.377 -0.048 RESID 313 (R): N 121.917 121.917 121.941 -0.024 RESID 313 (R): HA 4.314 4.314 4.506 -0.192 RESID 313 (R): C 176.819 176.819 176.950 -0.131 RESID 313 (R): CA 57.182 57.182 56.656 0.526 RESID 313 (R): CB 30.431 30.431 31.020 -0.589 RESID 313 (R): H 8.258 8.258 8.963 -0.705 RESID 314 (Q): N 119.974 119.974 120.316 -0.342 RESID 314 (Q): HA 4.248 4.248 4.304 -0.056 RESID 314 (Q): C 176.361 176.361 176.058 0.303 RESID 314 (Q): CA 57.197 57.197 56.927 0.270 RESID 314 (Q): CB 29.056 29.056 27.377 1.679 RESID 314 (Q): H 8.187 8.187 8.488 -0.301 RESID 315 (K): N 120.673 120.673 121.471 -0.798 RESID 315 (K): HA 4.212 4.212 4.043 0.169 RESID 315 (K): C 177.006 177.006 177.443 -0.437 RESID 315 (K): CA 57.392 57.392 57.537 -0.145 RESID 315 (K): CB 32.865 32.865 30.555 2.310 RESID 315 (K): H 8.038 8.038 8.380 -0.342 RESID 316 (Y): N 119.387 119.387 118.117 1.270 RESID 316 (Y): HA 4.561 4.561 4.157 0.404 RESID 316 (Y): C 176.683 176.683 176.945 -0.262 RESID 316 (Y): CA 58.656 58.656 58.694 -0.038 RESID 316 (Y): CB 38.555 38.555 36.548 2.007 RESID 316 (Y): H 8.015 8.015 7.479 0.536 RESID 317 (A): N 123.397 123.397 122.172 1.225 RESID 317 (A): HA 4.270 4.270 3.752 0.518 RESID 317 (A): C 179.078 179.078 179.176 -0.098 RESID 317 (A): CA 54.082 54.082 55.042 -0.960 RESID 317 (A): CB 18.580 18.580 17.766 0.814 RESID 317 (A): H 8.289 8.289 7.370 0.919 RESID 318 (E): N 118.248 118.248 117.053 1.195 RESID 318 (E): HA 4.045 4.045 3.946 0.099 RESID 318 (E): C 178.246 178.246 178.851 -0.605 RESID 318 (E): CA 59.704 59.704 59.398 0.306 RESID 318 (E): CB 29.362 29.362 29.003 0.359 RESID 318 (E): H 8.518 8.518 7.956 0.562 RESID 319 (E): N 119.028 119.028 119.960 -0.932 RESID 319 (E): HA 4.146 4.146 4.068 0.078 RESID 319 (E): C 178.908 178.908 179.147 -0.239 RESID 319 (E): CA 59.230 59.230 58.892 0.338 RESID 319 (E): CB 29.337 29.337 29.145 0.192 RESID 319 (E): H 8.294 8.294 7.847 0.447 RESID 320 (E): N 119.863 119.863 119.283 0.580 RESID 320 (E): HA 4.114 4.114 4.124 -0.010 RESID 320 (E): C 178.467 178.467 179.363 -0.896 RESID 320 (E): CA 59.230 59.230 59.405 -0.175 RESID 320 (E): CB 29.334 29.334 29.610 -0.276 RESID 320 (E): H 8.129 8.129 8.207 -0.078 RESID 321 (L): N 119.201 119.201 117.494 1.707 RESID 321 (L): HA 4.180 4.180 4.130 0.050 RESID 321 (L): C 179.401 179.401 179.146 0.255 RESID 321 (L): CA 57.849 57.849 58.254 -0.405 RESID 321 (L): CB 41.682 41.682 40.882 0.800 RESID 321 (L): H 8.046 8.046 8.514 -0.468 RESID 322 (E): N 118.917 118.917 119.814 -0.897 RESID 322 (E): HA 4.127 4.127 3.971 0.156 RESID 322 (E): C 178.942 178.942 178.972 -0.030 RESID 322 (E): CA 59.319 59.319 59.428 -0.109 RESID 322 (E): CB 28.763 28.763 29.538 -0.775 RESID 322 (E): H 8.076 8.076 8.193 -0.117 RESID 323 (Q): N 118.136 118.136 119.611 -1.475 RESID 323 (Q): HA 4.131 4.131 4.056 0.075 RESID 323 (Q): C 179.146 179.146 178.583 0.563 RESID 323 (Q): CA 59.052 59.052 59.014 0.038 RESID 323 (Q): CB 28.290 28.290 28.951 -0.661 RESID 323 (Q): H 7.837 7.837 8.155 -0.318 RESID 324 (V): N 121.469 121.469 120.110 1.359 RESID 324 (V): HA 3.694 3.694 3.669 0.025 RESID 324 (V): C 177.431 177.431 177.332 0.099 RESID 324 (V): CA 66.456 66.456 65.444 1.012 RESID 324 (V): CB 31.540 31.540 31.713 -0.173 RESID 324 (V): H 8.019 8.019 8.405 -0.386 RESID 325 (R): N 119.067 119.067 120.559 -1.492 RESID 325 (R): HA 3.869 3.869 3.940 -0.071 RESID 325 (R): C 178.908 178.908 178.076 0.832 RESID 325 (R): CA 60.402 60.402 59.970 0.432 RESID 325 (R): CB 30.135 30.135 29.983 0.152 RESID 325 (R): H 8.382 8.382 8.233 0.149 RESID 326 (E): N 117.907 117.907 118.644 -0.737 RESID 326 (E): HA 4.167 4.167 4.169 -0.002 RESID 326 (E): C 178.620 178.620 178.980 -0.360 RESID 326 (E): CA 59.052 59.052 58.841 0.211 RESID 326 (E): CB 29.176 29.176 29.290 -0.114 RESID 326 (E): H 8.086 8.086 8.126 -0.040 RESID 327 (A): N 123.254 123.254 122.701 0.553 RESID 327 (A): HA 4.164 4.164 4.161 0.003 RESID 327 (A): C 180.845 180.845 179.678 1.167 RESID 327 (A): CA 55.352 55.352 54.961 0.391 RESID 327 (A): CB 17.593 17.593 18.541 -0.948 RESID 327 (A): H 8.012 8.012 8.692 -0.680 RESID 328 (L): N 119.188 119.188 119.549 -0.361 RESID 328 (L): HA 4.194 4.194 4.214 -0.020 RESID 328 (L): C 179.537 179.537 178.892 0.645 RESID 328 (L): CA 57.927 57.927 57.934 -0.007 RESID 328 (L): CB 41.590 41.590 41.881 -0.291 RESID 328 (L): H 8.547 8.547 8.292 0.255 RESID 329 (R): N 120.052 120.052 119.184 0.868 RESID 329 (R): HA 4.197 4.197 4.465 -0.268 RESID 329 (R): C 179.435 179.435 178.960 0.475 RESID 329 (R): CA 59.445 59.445 58.100 1.345 RESID 329 (R): CB 30.075 30.075 29.370 0.705 RESID 329 (R): H 8.255 8.255 8.164 0.091 RESID 330 (K): N 119.711 119.711 121.060 -1.349 RESID 330 (K): HA 4.013 4.013 4.090 -0.077 RESID 330 (K): C 178.976 178.976 178.410 0.566 RESID 330 (K): CA 59.849 59.849 59.557 0.291 RESID 330 (K): CB 32.230 32.230 32.430 -0.200 RESID 330 (K): H 8.070 8.070 8.156 -0.086 RESID 331 (A): N 122.193 122.193 121.904 0.289 RESID 331 (A): HA 4.125 4.125 4.030 0.095 RESID 331 (A): C 179.282 179.282 179.877 -0.595 RESID 331 (A): CA 54.961 54.961 55.275 -0.314 RESID 331 (A): CB 17.874 17.874 18.068 -0.194 RESID 331 (A): H 8.157 8.157 8.200 -0.043 RESID 332 (E): N 117.825 117.825 118.827 -1.002 RESID 332 (E): HA 3.579 3.579 4.393 -0.814 RESID 332 (E): C 178.110 178.110 178.876 -0.766 RESID 332 (E): CA 59.676 59.676 60.068 -0.392 RESID 332 (E): CB 28.755 28.755 29.773 -1.018 RESID 332 (E): H 8.327 8.327 8.615 -0.288 RESID 333 (K): N 117.578 117.578 119.646 -2.068 RESID 333 (K): HA 4.062 4.062 4.325 -0.263 RESID 333 (K): C 179.622 179.622 179.149 0.473 RESID 333 (K): CA 58.316 58.316 59.554 -1.238 RESID 333 (K): CB 31.671 31.671 32.733 -1.062 RESID 333 (K): H 7.729 7.729 8.165 -0.436 RESID 334 (E): N 120.301 120.301 119.805 0.496 RESID 334 (E): HA 4.135 4.135 4.032 0.103 RESID 334 (E): C 179.078 179.078 178.824 0.254 RESID 334 (E): CA 58.874 58.874 58.959 -0.085 RESID 334 (E): CB 28.957 28.957 29.386 -0.429 RESID 334 (E): H 7.926 7.926 8.403 -0.477 RESID 335 (L): N 120.877 120.877 123.228 -2.351 RESID 335 (L): HA 3.969 3.969 3.923 0.046 RESID 335 (L): C 179.061 179.061 178.286 0.775 RESID 335 (L): CA 57.901 57.901 57.180 0.721 RESID 335 (L): CB 41.515 41.515 40.769 0.746 RESID 335 (L): H 8.181 8.181 8.172 0.009 RESID 336 (E): N 117.199 117.199 117.121 0.078 RESID 336 (E): HA 3.984 3.984 3.756 0.228 RESID 336 (E): C 178.263 178.263 178.869 -0.606 RESID 336 (E): CA 58.625 58.625 58.792 -0.167 RESID 336 (E): CB 29.368 29.368 28.889 0.479 RESID 336 (E): H 8.139 8.139 8.134 0.005 RESID 337 (S): N 112.635 112.635 113.622 -0.987 RESID 337 (S): HA 4.334 4.334 4.235 0.099 RESID 337 (S): C 174.747 174.747 176.296 -1.549 RESID 337 (S): CA 59.888 59.888 60.420 -0.532 RESID 337 (S): CB 63.634 63.634 63.397 0.237 RESID 337 (S): H 7.787 7.787 7.642 0.145 RESID 338 (H): N 118.553 118.553 121.366 -2.813 RESID 338 (H): HA 4.754 4.754 4.248 0.506 RESID 338 (H): C 174.730 174.730 177.160 -2.430 RESID 338 (H): CA 55.223 55.223 58.373 -3.150 RESID 338 (H): CB 28.533 28.533 30.064 -1.531 RESID 338 (H): H 7.829 7.829 8.103 -0.274 RESID 339 (S): N 115.449 115.449 115.530 -0.081 RESID 339 (S): HA 4.341 4.341 3.210 1.131 RESID 339 (S): C 175.087 175.087 176.169 -1.082 RESID 339 (S): CA 60.223 60.223 61.050 -0.827 RESID 339 (S): CB 63.446 63.446 62.227 1.219 RESID 339 (S): H 7.968 7.968 8.563 -0.595 RESID 340 (S): N 115.492 115.492 116.283 -0.791 RESID 340 (S): HA 4.422 4.422 4.289 0.133 RESID 340 (S): C 174.509 174.509 175.407 -0.898 RESID 340 (S): CA 59.193 59.193 60.170 -0.977 RESID 340 (S): CB 63.502 63.502 62.882 0.620 RESID 340 (S): H 8.130 8.130 7.812 0.318 RESID 341 (W): N 121.143 121.143 119.990 1.153 RESID 341 (W): HA 4.598 4.598 4.572 0.026 RESID 341 (W): C 175.444 175.444 176.393 -0.949 RESID 341 (W): CA 57.187 57.187 58.294 -1.107 RESID 341 (W): CB 29.442 29.442 29.789 -0.347 RESID 341 (W): H 7.940 7.940 7.940 -0.000 RESID 342 (Y): N 118.917 118.917 114.466 4.451 RESID 342 (Y): HA 4.574 4.574 4.889 -0.315 RESID 342 (Y): C 174.577 174.577 174.402 0.175 RESID 342 (Y): CA 57.251 57.251 54.750 2.501 RESID 342 (Y): CB 39.425 39.425 38.385 1.040 RESID 342 (Y): H 7.495 7.495 7.280 0.215 RESID 343 (A): N 125.090 125.090 122.652 2.438 RESID 343 (A): HA 4.552 4.552 4.715 -0.163 RESID 343 (A): CA 51.139 51.139 50.417 0.722 RESID 343 (A): CB 17.985 17.985 18.314 -0.329 RESID 343 (A): H 7.923 7.923 8.645 -0.722 RESID 344 (P): HA 4.296 4.296 4.335 -0.039 RESID 344 (P): C 178.280 178.280 177.930 0.350 RESID 344 (P): CA 65.382 65.382 64.500 0.882 RESID 344 (P): CB 31.493 31.493 31.945 -0.452 RESID 345 (E): N 117.313 117.313 119.537 -2.224 RESID 345 (E): HA 4.111 4.111 4.168 -0.057 RESID 345 (E): C 178.144 178.144 178.177 -0.033 RESID 345 (E): CA 59.592 59.592 59.223 0.369 RESID 345 (E): CB 28.923 28.923 28.432 0.491 RESID 345 (E): H 8.810 8.810 8.933 -0.123 RESID 346 (A): N 121.742 121.742 122.329 -0.587 RESID 346 (A): HA 4.152 4.152 4.192 -0.040 RESID 346 (A): C 179.384 179.384 179.481 -0.097 RESID 346 (A): CA 54.977 54.977 55.051 -0.074 RESID 346 (A): CB 18.480 18.480 18.237 0.243 RESID 346 (A): H 7.854 7.854 7.997 -0.143 RESID 347 (L): N 118.053 118.053 120.625 -2.572 RESID 347 (L): HA 3.829 3.829 4.264 -0.435 RESID 347 (L): C 178.654 178.654 178.592 0.062 RESID 347 (L): CA 58.166 58.166 58.291 -0.125 RESID 347 (L): CB 41.714 41.714 42.169 -0.455 RESID 347 (L): H 7.731 7.731 8.073 -0.342 RESID 348 (Q): N 118.359 118.359 119.177 -0.818 RESID 348 (Q): HA 4.026 4.026 3.956 0.070 RESID 348 (Q): C 178.586 178.586 178.666 -0.080 RESID 348 (Q): CA 59.631 59.631 59.730 -0.099 RESID 348 (Q): CB 28.347 28.347 28.637 -0.289 RESID 348 (Q): H 8.070 8.070 8.522 -0.452 RESID 349 (K): N 118.713 118.713 120.616 -1.903 RESID 349 (K): HA 4.130 4.130 4.093 0.037 RESID 349 (K): C 178.331 178.331 178.963 -0.632 RESID 349 (K): CA 59.113 59.113 59.501 -0.388 RESID 349 (K): CB 31.832 31.832 32.421 -0.589 RESID 349 (K): H 7.892 7.892 8.353 -0.461 RESID 350 (W): N 120.914 120.914 122.340 -1.426 RESID 350 (W): HA 4.265 4.265 4.290 -0.025 RESID 350 (W): C 179.095 179.095 178.244 0.851 RESID 350 (W): CA 61.446 61.446 60.994 0.452 RESID 350 (W): CB 29.068 29.068 29.419 -0.351 RESID 350 (W): H 8.231 8.231 8.574 -0.343 RESID 351 (L): N 120.893 120.893 120.877 0.016 RESID 351 (L): HA 4.191 4.191 3.411 0.780 RESID 351 (L): C 178.484 178.484 179.198 -0.714 RESID 351 (L): CA 57.888 57.888 56.897 0.991 RESID 351 (L): CB 41.629 41.629 40.797 0.832 RESID 351 (L): H 8.763 8.763 8.834 -0.071 RESID 352 (Q): N 116.806 116.806 119.565 -2.759 RESID 352 (Q): HA 4.035 4.035 4.041 -0.006 RESID 352 (Q): C 178.603 178.603 178.745 -0.142 RESID 352 (Q): CA 59.397 59.397 59.237 0.160 RESID 352 (Q): CB 28.288 28.288 28.882 -0.594 RESID 352 (Q): H 8.027 8.027 8.176 -0.149 RESID 353 (L): N 120.958 120.958 119.216 1.742 RESID 353 (L): HA 4.118 4.118 4.033 0.085 RESID 353 (L): C 178.654 178.654 178.927 -0.273 RESID 353 (L): CA 58.294 58.294 57.779 0.515 RESID 353 (L): CB 42.009 42.009 41.857 0.152 RESID 353 (L): H 8.329 8.329 8.491 -0.162 RESID 354 (T): N 111.769 111.769 112.450 -0.681 RESID 354 (T): HA 3.629 3.629 3.799 -0.170 RESID 354 (T): C 176.038 176.038 176.080 -0.042 RESID 354 (T): CA 66.424 66.424 66.754 -0.330 RESID 354 (T): CB 68.479 68.479 68.462 0.017 RESID 354 (T): H 8.176 8.176 8.452 -0.276 RESID 355 (H): N 118.801 118.801 121.126 -2.325 RESID 355 (H): HA 4.431 4.431 4.115 0.316 RESID 355 (H): C 178.586 178.586 177.136 1.450 RESID 355 (H): CA 59.087 59.087 59.948 -0.861 RESID 355 (H): CB 27.969 27.969 30.243 -2.274 RESID 355 (H): H 8.091 8.091 8.260 -0.169 RESID 356 (E): N 119.019 119.019 120.426 -1.407 RESID 356 (E): HA 3.984 3.984 3.912 0.072 RESID 356 (E): C 179.129 179.129 178.967 0.162 RESID 356 (E): CA 59.448 59.448 59.209 0.239 RESID 356 (E): CB 28.901 28.901 29.093 -0.192 RESID 356 (E): H 8.050 8.050 8.368 -0.318 RESID 357 (V): N 119.455 119.455 119.482 -0.027 RESID 357 (V): HA 3.591 3.591 3.641 -0.050 RESID 357 (V): C 177.516 177.516 177.676 -0.160 RESID 357 (V): CA 66.685 66.685 66.505 0.180 RESID 357 (V): CB 31.526 31.526 31.713 -0.187 RESID 357 (V): H 8.196 8.196 8.038 0.158 RESID 358 (E): N 119.514 119.514 121.240 -1.726 RESID 358 (E): HA 4.106 4.106 4.063 0.043 RESID 358 (E): C 178.263 178.263 178.620 -0.357 RESID 358 (E): CA 59.453 59.453 60.066 -0.613 RESID 358 (E): CB 29.347 29.347 29.609 -0.262 RESID 358 (E): H 8.002 8.002 7.998 0.004 RESID 359 (V): N 118.478 118.478 118.862 -0.384 RESID 359 (V): HA 3.694 3.694 3.364 0.330 RESID 359 (V): C 177.040 177.040 178.083 -1.043 RESID 359 (V): CA 66.626 66.626 66.159 0.466 RESID 359 (V): CB 31.684 31.684 31.279 0.405 RESID 359 (V): H 8.071 8.071 8.030 0.041 RESID 360 (Q): N 119.545 119.545 119.691 -0.146 RESID 360 (Q): HA 4.205 4.205 3.977 0.228 RESID 360 (Q): C 178.331 178.331 178.558 -0.227 RESID 360 (Q): CA 58.545 58.545 58.777 -0.232 RESID 360 (Q): CB 28.031 28.031 28.341 -0.310 RESID 360 (Q): H 8.042 8.042 8.151 -0.109 RESID 361 (Y): N 120.168 120.168 119.496 0.672 RESID 361 (Y): HA 4.145 4.145 4.143 0.002 RESID 361 (Y): C 177.176 177.176 177.737 -0.561 RESID 361 (Y): CA 61.552 61.552 60.229 1.323 RESID 361 (Y): CB 38.384 38.384 37.160 1.224 RESID 361 (Y): H 8.710 8.710 8.442 0.268 RESID 362 (Y): N 118.639 118.639 121.338 -2.699 RESID 362 (Y): HA 4.028 4.028 3.851 0.177 RESID 362 (Y): C 177.686 177.686 177.307 0.379 RESID 362 (Y): CA 61.787 61.787 61.654 0.133 RESID 362 (Y): CB 37.755 37.755 38.025 -0.270 RESID 362 (Y): H 8.433 8.433 7.582 0.851 RESID 363 (N): N 117.878 117.878 117.678 0.200 RESID 363 (N): HA 4.398 4.398 4.172 0.226 RESID 363 (N): C 177.940 177.940 177.654 0.286 RESID 363 (N): CA 56.601 56.601 55.662 0.939 RESID 363 (N): CB 38.384 38.384 38.106 0.278 RESID 363 (N): H 8.311 8.311 8.057 0.254 RESID 364 (I): N 121.461 121.461 120.539 0.922 RESID 364 (I): HA 3.774 3.774 3.533 0.241 RESID 364 (I): C 178.212 178.212 177.553 0.659 RESID 364 (I): CA 64.769 64.769 65.755 -0.986 RESID 364 (I): CB 37.884 37.884 37.921 -0.037 RESID 364 (I): H 8.189 8.189 8.462 -0.273 RESID 365 (K): N 120.817 120.817 119.160 1.657 RESID 365 (K): HA 3.913 3.913 4.034 -0.121 RESID 365 (K): C 179.401 179.401 178.975 0.426 RESID 365 (K): CA 59.156 59.156 59.349 -0.193 RESID 365 (K): CB 31.694 31.694 31.911 -0.217 RESID 365 (K): H 8.100 8.100 8.232 -0.132 RESID 366 (K): N 120.285 120.285 120.879 -0.594 RESID 366 (K): HA 3.956 3.956 3.852 0.104 RESID 366 (K): CA 59.319 59.319 59.123 0.196 RESID 366 (K): CB 32.315 32.315 31.619 0.696 RESID 366 (K): H 8.317 8.317 8.007 0.310 RESID 367 (Q): HA 4.130 4.130 3.959 0.171 RESID 367 (Q): C 178.586 178.586 178.152 0.434 RESID 367 (Q): CA 58.629 58.629 58.843 -0.214 RESID 367 (Q): CB 28.663 28.663 28.236 0.427 RESID 368 (N): N 117.903 117.903 118.179 -0.276 RESID 368 (N): HA 4.523 4.523 4.404 0.119 RESID 368 (N): C 177.125 177.125 177.425 -0.300 RESID 368 (N): CA 55.845 55.845 56.017 -0.172 RESID 368 (N): CB 38.525 38.525 38.198 0.327 RESID 368 (N): H 8.286 8.286 8.391 -0.105 RESID 369 (A): N 123.422 123.422 122.527 0.895 RESID 369 (A): HA 4.174 4.174 3.992 0.182 RESID 369 (A): C 179.690 179.690 179.948 -0.258 RESID 369 (A): CA 55.001 55.001 55.342 -0.341 RESID 369 (A): CB 18.062 18.062 18.198 -0.136 RESID 369 (A): H 8.127 8.127 8.454 -0.327 RESID 370 (E): N 117.752 117.752 118.302 -0.550 RESID 370 (E): HA 4.035 4.035 3.920 0.115 RESID 370 (E): C 178.535 178.535 179.251 -0.716 RESID 370 (E): CA 59.314 59.314 59.557 -0.243 RESID 370 (E): CB 29.254 29.254 29.478 -0.224 RESID 370 (E): H 8.267 8.267 8.316 -0.049 RESID 371 (K): N 118.542 118.542 120.405 -1.863 RESID 371 (K): HA 4.094 4.094 3.925 0.169 RESID 371 (K): C 178.246 178.246 179.201 -0.955 RESID 371 (K): CA 59.319 59.319 59.717 -0.398 RESID 371 (K): CB 32.321 32.321 32.275 0.046 RESID 371 (K): H 7.961 7.961 8.057 -0.096 RESID 372 (Q): N 116.974 116.974 118.408 -1.434 RESID 372 (Q): HA 4.078 4.078 3.997 0.081 RESID 372 (Q): C 178.314 178.314 178.619 -0.305 RESID 372 (Q): CA 58.522 58.522 58.946 -0.424 RESID 372 (Q): CB 28.409 28.409 28.515 -0.106 RESID 372 (Q): H 7.913 7.913 8.553 -0.640 RESID 373 (L): N 120.206 120.206 120.121 0.085 RESID 373 (L): HA 4.135 4.135 3.941 0.194 RESID 373 (L): C 178.569 178.569 179.442 -0.873 RESID 373 (L): CA 57.501 57.501 57.800 -0.299 RESID 373 (L): CB 41.795 41.795 41.677 0.118 RESID 373 (L): H 7.940 7.940 8.517 -0.577 RESID 374 (L): N 119.726 119.726 120.090 -0.364 RESID 374 (L): HA 4.085 4.085 4.037 0.048 RESID 374 (L): C 179.197 179.197 178.400 0.797 RESID 374 (L): CA 57.659 57.659 57.796 -0.137 RESID 374 (L): CB 41.743 41.743 41.790 -0.047 RESID 374 (L): H 7.912 7.912 7.901 0.011 RESID 375 (V): N 118.393 118.393 119.389 -0.996 RESID 375 (V): HA 3.840 3.840 3.470 0.370 RESID 375 (V): C 178.331 178.331 177.714 0.617 RESID 375 (V): CA 65.312 65.312 67.326 -2.014 RESID 375 (V): CB 31.917 31.917 31.391 0.526 RESID 375 (V): H 7.951 7.951 8.652 -0.701 RESID 376 (A): N 123.662 123.662 120.968 2.694 RESID 376 (A): HA 4.227 4.227 3.982 0.245 RESID 376 (A): C 179.605 179.605 178.929 0.676 RESID 376 (A): CA 54.242 54.242 55.197 -0.955 RESID 376 (A): CB 18.281 18.281 18.184 0.097 RESID 376 (A): H 7.987 7.987 8.481 -0.494 RESID 377 (K): N 119.027 119.027 119.821 -0.794 RESID 377 (K): HA 4.144 4.144 3.952 0.192 RESID 377 (K): C 178.314 178.314 178.724 -0.410 RESID 377 (K): CA 58.634 58.634 59.754 -1.120 RESID 377 (K): CB 32.704 32.704 32.337 0.367 RESID 377 (K): H 8.257 8.257 7.876 0.381 RESID 378 (E): N 119.232 119.232 118.233 0.999 RESID 378 (E): HA 4.139 4.139 4.027 0.112 RESID 378 (E): C 178.637 178.637 179.278 -0.641 RESID 378 (E): CA 58.573 58.573 59.142 -0.569 RESID 378 (E): CB 29.501 29.501 29.225 0.276 RESID 378 (E): H 8.303 8.303 8.128 0.175 RESID 379 (G): N 107.435 107.435 107.155 0.280 RESID 379 (G): C 175.189 175.189 175.878 -0.689 RESID 379 (G): CA 46.390 46.390 47.006 -0.616 RESID 379 (G): H 8.283 8.283 8.545 -0.262 RESID 380 (A): N 123.157 123.157 124.835 -1.678 RESID 380 (A): HA 4.225 4.225 4.024 0.201 RESID 380 (A): C 179.197 179.197 179.343 -0.146 RESID 380 (A): CA 54.058 54.058 54.739 -0.681 RESID 380 (A): CB 18.530 18.530 18.730 -0.200 RESID 380 (A): H 8.035 8.035 8.139 -0.104 RESID 381 (E): N 117.199 117.199 117.177 0.022 RESID 381 (E): HA 4.176 4.176 4.113 0.063 RESID 381 (E): C 177.821 177.821 178.621 -0.800 RESID 381 (E): CA 58.066 58.066 58.449 -0.383 RESID 381 (E): CB 29.613 29.613 29.421 0.192 RESID 381 (E): H 8.147 8.147 8.232 -0.085 RESID 382 (K): N 118.829 118.829 118.907 -0.078 RESID 382 (K): HA 4.192 4.192 4.239 -0.047 RESID 382 (K): C 177.686 177.686 177.921 -0.235 RESID 382 (K): CA 58.066 58.066 57.853 0.213 RESID 382 (K): CB 32.605 32.605 32.814 -0.209 RESID 382 (K): H 7.910 7.910 7.742 0.168 RESID 383 (I): N 117.650 117.650 118.334 -0.684 RESID 383 (I): HA 4.087 4.087 3.955 0.132 RESID 383 (I): C 176.616 176.616 176.817 -0.201 RESID 383 (I): CA 62.106 62.106 63.580 -1.474 RESID 383 (I): CB 38.325 38.325 38.720 -0.395 RESID 383 (I): H 7.627 7.627 8.129 -0.502 RESID 384 (K): N 122.040 122.040 117.673 4.367 RESID 384 (K): HA 4.263 4.263 4.314 -0.051 RESID 384 (K): C 176.565 176.565 174.520 2.045 RESID 384 (K): CA 56.919 56.919 56.245 0.674 RESID 384 (K): CB 32.800 32.800 33.188 -0.388 RESID 384 (K): H 7.880 7.880 7.766 0.114 RESID 385 (K): N 120.437 120.437 123.556 -3.119 RESID 385 (K): HA 4.334 4.334 4.428 -0.094 RESID 385 (K): C 176.106 176.106 176.028 0.078 RESID 385 (K): CA 56.351 56.351 56.355 -0.004 RESID 385 (K): CB 33.068 33.068 32.879 0.189 RESID 385 (K): H 7.927 7.927 8.336 -0.409 RESID 386 (K): N 122.228 122.228 122.341 -0.113 RESID 386 (K): HA 4.327 4.327 4.757 -0.430 RESID 386 (K): C 175.325 175.325 176.134 -0.809 RESID 386 (K): CA 56.646 56.646 55.360 1.286 RESID 386 (K): CB 33.002 33.002 34.435 -1.433 RESID 386 (K): H 8.085 8.085 8.517 -0.432 N HA C CA CB H RESID -3 (H): ----- 0.252 -0.139 -0.525 -0.952 ----- RESID -2 (M): 1.364 -0.124 1.624 0.594 0.319 0.360 RESID -1 (A): -2.257 -0.374 0.852 1.771 -2.005 -0.048 RESID 313 (R): -0.024 -0.192 -0.131 0.526 -0.589 -0.705 RESID 314 (Q): -0.342 -0.056 0.303 0.270 1.679 -0.301 RESID 315 (K): -0.798 0.169 -0.437 -0.145 2.310 -0.342 RESID 316 (Y): 1.270 0.404 -0.262 -0.038 2.007 0.536 RESID 317 (A): 1.225 0.518 -0.098 -0.960 0.814 0.919 RESID 318 (E): 1.195 0.099 -0.605 0.306 0.359 0.562 RESID 319 (E): -0.932 0.078 -0.239 0.338 0.192 0.447 RESID 320 (E): 0.580 -0.010 -0.896 -0.175 -0.276 -0.078 RESID 321 (L): 1.707 0.050 0.255 -0.405 0.800 -0.468 RESID 322 (E): -0.897 0.156 -0.030 -0.109 -0.775 -0.117 RESID 323 (Q): -1.475 0.075 0.563 0.038 -0.661 -0.318 RESID 324 (V): 1.359 0.025 0.099 1.012 -0.173 -0.386 RESID 325 (R): -1.492 -0.071 0.832 0.432 0.152 0.149 RESID 326 (E): -0.737 -0.002 -0.360 0.211 -0.114 -0.040 RESID 327 (A): 0.553 0.003 1.167 0.391 -0.948 -0.680 RESID 328 (L): -0.361 -0.020 0.645 -0.007 -0.291 0.255 RESID 329 (R): 0.868 -0.268 0.475 1.345 0.705 0.091 RESID 330 (K): -1.349 -0.077 0.566 0.291 -0.200 -0.086 RESID 331 (A): 0.289 0.095 -0.595 -0.314 -0.194 -0.043 RESID 332 (E): -1.002 -0.814 -0.766 -0.392 -1.018 -0.288 RESID 333 (K): -2.068 -0.263 0.473 -1.238 -1.062 -0.436 RESID 334 (E): 0.496 0.103 0.254 -0.085 -0.429 -0.477 RESID 335 (L): -2.351 0.046 0.775 0.721 0.746 0.009 RESID 336 (E): 0.078 0.228 -0.606 -0.167 0.479 0.005 RESID 337 (S): -0.987 0.099 -1.549 -0.532 0.237 0.145 RESID 338 (H): -2.813 0.506 -2.430 -3.150 -1.531 -0.274 RESID 339 (S): -0.081 1.131 -1.082 -0.827 1.219 -0.595 RESID 340 (S): -0.791 0.133 -0.898 -0.977 0.620 0.318 RESID 341 (W): 1.153 0.026 -0.949 -1.107 -0.347 -0.000 RESID 342 (Y): 4.451 -0.315 0.175 2.501 1.040 0.215 RESID 343 (A): 2.438 -0.163 ----- 0.722 -0.329 -0.722 RESID 344 (P): ----- -0.039 0.350 0.882 -0.452 ----- RESID 345 (E): -2.224 -0.057 -0.033 0.369 0.491 -0.123 RESID 346 (A): -0.587 -0.040 -0.097 -0.074 0.243 -0.143 RESID 347 (L): -2.572 -0.435 0.062 -0.125 -0.455 -0.342 RESID 348 (Q): -0.818 0.070 -0.080 -0.099 -0.289 -0.452 RESID 349 (K): -1.903 0.037 -0.632 -0.388 -0.589 -0.461 RESID 350 (W): -1.426 -0.025 0.851 0.452 -0.351 -0.343 RESID 351 (L): 0.016 0.780 -0.714 0.991 0.832 -0.071 RESID 352 (Q): -2.759 -0.006 -0.142 0.160 -0.594 -0.149 RESID 353 (L): 1.742 0.085 -0.273 0.515 0.152 -0.162 RESID 354 (T): -0.681 -0.170 -0.042 -0.330 0.017 -0.276 RESID 355 (H): -2.325 0.316 1.450 -0.861 -2.274 -0.169 RESID 356 (E): -1.407 0.072 0.162 0.239 -0.192 -0.318 RESID 357 (V): -0.027 -0.050 -0.160 0.180 -0.187 0.158 RESID 358 (E): -1.726 0.043 -0.357 -0.613 -0.262 0.004 RESID 359 (V): -0.384 0.330 -1.043 0.466 0.405 0.041 RESID 360 (Q): -0.146 0.228 -0.227 -0.232 -0.310 -0.109 RESID 361 (Y): 0.672 0.002 -0.561 1.323 1.224 0.268 RESID 362 (Y): -2.699 0.177 0.379 0.133 -0.270 0.851 RESID 363 (N): 0.200 0.226 0.286 0.939 0.278 0.254 RESID 364 (I): 0.922 0.241 0.659 -0.986 -0.037 -0.273 RESID 365 (K): 1.657 -0.121 0.426 -0.193 -0.217 -0.132 RESID 366 (K): -0.594 0.104 ----- 0.196 0.696 0.310 RESID 367 (Q): ----- 0.171 0.434 -0.214 0.427 ----- RESID 368 (N): -0.276 0.119 -0.300 -0.172 0.327 -0.105 RESID 369 (A): 0.895 0.182 -0.258 -0.341 -0.136 -0.327 RESID 370 (E): -0.550 0.115 -0.716 -0.243 -0.224 -0.049 RESID 371 (K): -1.863 0.169 -0.955 -0.398 0.046 -0.096 RESID 372 (Q): -1.434 0.081 -0.305 -0.424 -0.106 -0.640 RESID 373 (L): 0.085 0.194 -0.873 -0.299 0.118 -0.577 RESID 374 (L): -0.364 0.048 0.797 -0.137 -0.047 0.011 RESID 375 (V): -0.996 0.370 0.617 -2.014 0.526 -0.701 RESID 376 (A): 2.694 0.245 0.676 -0.955 0.097 -0.494 RESID 377 (K): -0.794 0.192 -0.410 -1.120 0.367 0.381 RESID 378 (E): 0.999 0.112 -0.641 -0.569 0.276 0.175 RESID 379 (G): 0.280 ----- -0.689 -0.616 ----- -0.262 RESID 380 (A): -1.678 0.201 -0.146 -0.681 -0.200 -0.104 RESID 381 (E): 0.022 0.063 -0.800 -0.383 0.192 -0.085 RESID 382 (K): -0.078 -0.047 -0.235 0.213 -0.209 0.168 RESID 383 (I): -0.684 0.132 -0.201 -1.474 -0.395 -0.502 RESID 384 (K): 4.367 -0.051 2.045 0.674 -0.388 0.114 RESID 385 (K): -3.119 -0.094 0.078 -0.004 0.189 -0.409 RESID 386 (K): -0.113 -0.430 -0.809 1.286 -1.433 -0.432 DATA CS_STAT_INFO N RMS: 1.539 ppm Count: 74 Average Difference: 0.289 +/- 1.522 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 79 Average Difference: -0.067 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.722 ppm Count: 75 Average Difference: 0.073 +/- 0.724 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 78 Average Difference: 0.062 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 77 Average Difference: 0.001 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 74 Average Difference: 0.108 +/- 0.348 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.584 -0.063 RESID -4 (S): CA 58.261 58.261 58.507 -0.246 RESID -4 (S): CB 64.002 64.002 63.398 0.604 RESID -3 (H): HA 4.717 4.717 4.648 0.069 RESID -3 (H): C 174.662 174.662 175.431 -0.769 RESID -3 (H): CA 56.091 56.091 56.188 -0.097 RESID -3 (H): CB 29.675 29.675 30.409 -0.734 RESID -2 (M): N 121.235 121.235 119.702 1.533 RESID -2 (M): HA 4.462 4.462 4.418 0.044 RESID -2 (M): C 175.834 175.834 175.587 0.247 RESID -2 (M): CA 55.717 55.717 55.418 0.299 RESID -2 (M): CB 32.983 32.983 32.691 0.292 RESID -2 (M): H 8.348 8.348 7.856 0.492 RESID -1 (A): N 124.911 124.911 129.057 -4.146 RESID -1 (A): HA 4.361 4.361 4.536 -0.175 RESID -1 (A): C 177.770 177.770 176.752 1.018 RESID -1 (A): CA 52.906 52.906 51.095 1.811 RESID -1 (A): CB 19.137 19.137 20.166 -1.029 RESID -1 (A): H 8.329 8.329 8.180 0.149 RESID 313 (R): N 121.917 121.917 121.639 0.278 RESID 313 (R): HA 4.314 4.314 4.552 -0.238 RESID 313 (R): C 176.819 176.819 177.794 -0.975 RESID 313 (R): CA 57.182 57.182 56.354 0.828 RESID 313 (R): CB 30.431 30.431 31.347 -0.916 RESID 313 (R): H 8.258 8.258 8.674 -0.416 RESID 314 (Q): N 119.974 119.974 119.787 0.187 RESID 314 (Q): HA 4.248 4.248 4.450 -0.202 RESID 314 (Q): C 176.361 176.361 177.155 -0.794 RESID 314 (Q): CA 57.197 57.197 57.891 -0.694 RESID 314 (Q): CB 29.056 29.056 27.982 1.074 RESID 314 (Q): H 8.187 8.187 8.705 -0.518 RESID 315 (K): N 120.673 120.673 119.138 1.535 RESID 315 (K): HA 4.212 4.212 4.123 0.089 RESID 315 (K): C 177.006 177.006 177.582 -0.576 RESID 315 (K): CA 57.392 57.392 57.766 -0.374 RESID 315 (K): CB 32.865 32.865 31.041 1.824 RESID 315 (K): H 8.038 8.038 8.327 -0.289 RESID 316 (Y): N 119.387 119.387 118.110 1.277 RESID 316 (Y): HA 4.561 4.561 4.101 0.460 RESID 316 (Y): C 176.683 176.683 176.797 -0.114 RESID 316 (Y): CA 58.656 58.656 59.145 -0.489 RESID 316 (Y): CB 38.555 38.555 36.692 1.863 RESID 316 (Y): H 8.015 8.015 7.722 0.293 RESID 317 (A): N 123.397 123.397 121.935 1.462 RESID 317 (A): HA 4.270 4.270 3.775 0.495 RESID 317 (A): C 179.078 179.078 179.301 -0.223 RESID 317 (A): CA 54.082 54.082 54.788 -0.706 RESID 317 (A): CB 18.580 18.580 17.858 0.722 RESID 317 (A): H 8.289 8.289 7.633 0.656 RESID 318 (E): N 118.248 118.248 117.286 0.962 RESID 318 (E): HA 4.045 4.045 3.911 0.134 RESID 318 (E): C 178.246 178.246 178.722 -0.476 RESID 318 (E): CA 59.704 59.704 59.338 0.366 RESID 318 (E): CB 29.362 29.362 29.110 0.252 RESID 318 (E): H 8.518 8.518 8.486 0.032 RESID 319 (E): N 119.028 119.028 120.922 -1.894 RESID 319 (E): HA 4.146 4.146 4.067 0.079 RESID 319 (E): C 178.908 178.908 178.957 -0.049 RESID 319 (E): CA 59.230 59.230 59.216 0.014 RESID 319 (E): CB 29.337 29.337 29.378 -0.041 RESID 319 (E): H 8.294 8.294 7.681 0.613 RESID 320 (E): N 119.863 119.863 119.172 0.691 RESID 320 (E): HA 4.114 4.114 4.095 0.019 RESID 320 (E): C 178.467 178.467 179.451 -0.984 RESID 320 (E): CA 59.230 59.230 59.287 -0.057 RESID 320 (E): CB 29.334 29.334 29.466 -0.132 RESID 320 (E): H 8.129 8.129 8.185 -0.056 RESID 321 (L): N 119.201 119.201 117.802 1.399 RESID 321 (L): HA 4.180 4.180 4.129 0.051 RESID 321 (L): C 179.401 179.401 179.019 0.382 RESID 321 (L): CA 57.849 57.849 58.194 -0.345 RESID 321 (L): CB 41.682 41.682 40.741 0.941 RESID 321 (L): H 8.046 8.046 8.452 -0.406 RESID 322 (E): N 118.917 118.917 120.094 -1.177 RESID 322 (E): HA 4.127 4.127 3.885 0.242 RESID 322 (E): C 178.942 178.942 178.944 -0.002 RESID 322 (E): CA 59.319 59.319 59.716 -0.397 RESID 322 (E): CB 28.763 28.763 29.524 -0.761 RESID 322 (E): H 8.076 8.076 8.181 -0.105 RESID 323 (Q): N 118.136 118.136 118.298 -0.162 RESID 323 (Q): HA 4.131 4.131 4.112 0.019 RESID 323 (Q): C 179.146 179.146 178.797 0.349 RESID 323 (Q): CA 59.052 59.052 58.316 0.736 RESID 323 (Q): CB 28.290 28.290 28.552 -0.262 RESID 323 (Q): H 7.837 7.837 8.097 -0.260 RESID 324 (V): N 121.469 121.469 121.167 0.302 RESID 324 (V): HA 3.694 3.694 3.732 -0.038 RESID 324 (V): C 177.431 177.431 177.494 -0.063 RESID 324 (V): CA 66.456 66.456 65.214 1.242 RESID 324 (V): CB 31.540 31.540 31.779 -0.239 RESID 324 (V): H 8.019 8.019 8.573 -0.554 RESID 325 (R): N 119.067 119.067 120.806 -1.739 RESID 325 (R): HA 3.869 3.869 3.968 -0.099 RESID 325 (R): C 178.908 178.908 178.178 0.730 RESID 325 (R): CA 60.402 60.402 59.687 0.715 RESID 325 (R): CB 30.135 30.135 29.918 0.217 RESID 325 (R): H 8.382 8.382 8.301 0.081 RESID 326 (E): N 117.907 117.907 118.520 -0.613 RESID 326 (E): HA 4.167 4.167 4.144 0.023 RESID 326 (E): C 178.620 178.620 178.920 -0.300 RESID 326 (E): CA 59.052 59.052 58.963 0.089 RESID 326 (E): CB 29.176 29.176 29.213 -0.037 RESID 326 (E): H 8.086 8.086 8.174 -0.088 RESID 327 (A): N 123.254 123.254 122.951 0.303 RESID 327 (A): HA 4.164 4.164 4.051 0.113 RESID 327 (A): C 180.845 180.845 179.693 1.152 RESID 327 (A): CA 55.352 55.352 55.249 0.103 RESID 327 (A): CB 17.593 17.593 18.745 -1.152 RESID 327 (A): H 8.012 8.012 8.490 -0.478 RESID 328 (L): N 119.188 119.188 119.344 -0.156 RESID 328 (L): HA 4.194 4.194 4.240 -0.046 RESID 328 (L): C 179.537 179.537 178.858 0.679 RESID 328 (L): CA 57.927 57.927 57.927 0.000 RESID 328 (L): CB 41.590 41.590 41.922 -0.332 RESID 328 (L): H 8.547 8.547 8.322 0.225 RESID 329 (R): N 120.052 120.052 119.343 0.709 RESID 329 (R): HA 4.197 4.197 4.490 -0.293 RESID 329 (R): C 179.435 179.435 178.992 0.443 RESID 329 (R): CA 59.445 59.445 57.989 1.456 RESID 329 (R): CB 30.075 30.075 29.329 0.746 RESID 329 (R): H 8.255 8.255 8.155 0.100 RESID 330 (K): N 119.711 119.711 121.049 -1.338 RESID 330 (K): HA 4.013 4.013 4.067 -0.054 RESID 330 (K): C 178.976 178.976 178.358 0.618 RESID 330 (K): CA 59.849 59.849 59.587 0.261 RESID 330 (K): CB 32.230 32.230 32.431 -0.201 RESID 330 (K): H 8.070 8.070 8.181 -0.111 RESID 331 (A): N 122.193 122.193 122.117 0.076 RESID 331 (A): HA 4.125 4.125 4.306 -0.181 RESID 331 (A): C 179.282 179.282 180.114 -0.832 RESID 331 (A): CA 54.961 54.961 55.020 -0.059 RESID 331 (A): CB 17.874 17.874 18.243 -0.369 RESID 331 (A): H 8.157 8.157 8.149 0.008 RESID 332 (E): N 117.825 117.825 118.680 -0.855 RESID 332 (E): HA 3.579 3.579 4.436 -0.857 RESID 332 (E): C 178.110 178.110 178.878 -0.768 RESID 332 (E): CA 59.676 59.676 60.044 -0.368 RESID 332 (E): CB 28.755 28.755 29.758 -1.003 RESID 332 (E): H 8.327 8.327 8.644 -0.317 RESID 333 (K): N 117.578 117.578 119.906 -2.328 RESID 333 (K): HA 4.062 4.062 3.995 0.067 RESID 333 (K): C 179.622 179.622 179.059 0.563 RESID 333 (K): CA 58.316 58.316 59.633 -1.317 RESID 333 (K): CB 31.671 31.671 32.656 -0.985 RESID 333 (K): H 7.729 7.729 8.097 -0.368 RESID 334 (E): N 120.301 120.301 118.998 1.303 RESID 334 (E): HA 4.135 4.135 3.998 0.137 RESID 334 (E): C 179.078 179.078 178.774 0.304 RESID 334 (E): CA 58.874 58.874 59.075 -0.201 RESID 334 (E): CB 28.957 28.957 29.297 -0.340 RESID 334 (E): H 7.926 7.926 8.394 -0.468 RESID 335 (L): N 120.877 120.877 122.918 -2.041 RESID 335 (L): HA 3.969 3.969 3.995 -0.026 RESID 335 (L): C 179.061 179.061 178.322 0.739 RESID 335 (L): CA 57.901 57.901 56.998 0.903 RESID 335 (L): CB 41.515 41.515 40.761 0.753 RESID 335 (L): H 8.181 8.181 8.117 0.064 RESID 336 (E): N 117.199 117.199 117.401 -0.202 RESID 336 (E): HA 3.984 3.984 3.738 0.246 RESID 336 (E): C 178.263 178.263 178.686 -0.423 RESID 336 (E): CA 58.625 58.625 58.935 -0.310 RESID 336 (E): CB 29.368 29.368 28.887 0.481 RESID 336 (E): H 8.139 8.139 8.095 0.044 RESID 337 (S): N 112.635 112.635 113.770 -1.135 RESID 337 (S): HA 4.334 4.334 4.285 0.049 RESID 337 (S): C 174.747 174.747 176.989 -2.242 RESID 337 (S): CA 59.888 59.888 60.325 -0.437 RESID 337 (S): CB 63.634 63.634 63.466 0.168 RESID 337 (S): H 7.787 7.787 7.816 -0.029 RESID 338 (H): N 118.553 118.553 121.897 -3.344 RESID 338 (H): HA 4.754 4.754 4.340 0.414 RESID 338 (H): C 174.730 174.730 177.017 -2.287 RESID 338 (H): CA 55.223 55.223 57.587 -2.364 RESID 338 (H): CB 28.533 28.533 29.516 -0.983 RESID 338 (H): H 7.829 7.829 7.940 -0.111 RESID 339 (S): N 115.449 115.449 115.596 -0.147 RESID 339 (S): HA 4.341 4.341 2.633 1.708 RESID 339 (S): C 175.087 175.087 175.701 -0.614 RESID 339 (S): CA 60.223 60.223 61.558 -1.335 RESID 339 (S): CB 63.446 63.446 62.387 1.059 RESID 339 (S): H 7.968 7.968 8.453 -0.485 RESID 340 (S): N 115.492 115.492 115.948 -0.456 RESID 340 (S): HA 4.422 4.422 4.254 0.168 RESID 340 (S): C 174.509 174.509 174.881 -0.372 RESID 340 (S): CA 59.193 59.193 60.178 -0.985 RESID 340 (S): CB 63.502 63.502 62.497 1.005 RESID 340 (S): H 8.130 8.130 7.583 0.547 RESID 341 (W): N 121.143 121.143 120.503 0.640 RESID 341 (W): HA 4.598 4.598 4.515 0.083 RESID 341 (W): C 175.444 175.444 176.132 -0.688 RESID 341 (W): CA 57.187 57.187 58.137 -0.950 RESID 341 (W): CB 29.442 29.442 29.626 -0.184 RESID 341 (W): H 7.940 7.940 7.810 0.130 RESID 342 (Y): N 118.917 118.917 114.936 3.981 RESID 342 (Y): HA 4.574 4.574 4.789 -0.215 RESID 342 (Y): C 174.577 174.577 174.883 -0.306 RESID 342 (Y): CA 57.251 57.251 54.925 2.326 RESID 342 (Y): CB 39.425 39.425 38.571 0.855 RESID 342 (Y): H 7.495 7.495 7.223 0.272 RESID 343 (A): N 125.090 125.090 123.428 1.662 RESID 343 (A): HA 4.552 4.552 4.691 -0.139 RESID 343 (A): CA 51.139 51.139 50.540 0.599 RESID 343 (A): CB 17.985 17.985 18.209 -0.224 RESID 343 (A): H 7.923 7.923 8.630 -0.707 RESID 344 (P): HA 4.296 4.296 4.339 -0.043 RESID 344 (P): C 178.280 178.280 177.796 0.484 RESID 344 (P): CA 65.382 65.382 64.372 1.010 RESID 344 (P): CB 31.493 31.493 31.978 -0.485 RESID 345 (E): N 117.313 117.313 118.931 -1.618 RESID 345 (E): HA 4.111 4.111 4.356 -0.245 RESID 345 (E): C 178.144 178.144 178.450 -0.306 RESID 345 (E): CA 59.592 59.592 59.038 0.554 RESID 345 (E): CB 28.923 28.923 28.608 0.315 RESID 345 (E): H 8.810 8.810 8.840 -0.030 RESID 346 (A): N 121.742 121.742 122.605 -0.863 RESID 346 (A): HA 4.152 4.152 4.191 -0.039 RESID 346 (A): C 179.384 179.384 179.351 0.033 RESID 346 (A): CA 54.977 54.977 55.076 -0.099 RESID 346 (A): CB 18.480 18.480 18.238 0.242 RESID 346 (A): H 7.854 7.854 7.935 -0.081 RESID 347 (L): N 118.053 118.053 120.868 -2.815 RESID 347 (L): HA 3.829 3.829 4.252 -0.423 RESID 347 (L): C 178.654 178.654 178.620 0.034 RESID 347 (L): CA 58.166 58.166 58.296 -0.130 RESID 347 (L): CB 41.714 41.714 41.949 -0.235 RESID 347 (L): H 7.731 7.731 8.185 -0.454 RESID 348 (Q): N 118.359 118.359 119.224 -0.865 RESID 348 (Q): HA 4.026 4.026 3.960 0.066 RESID 348 (Q): C 178.586 178.586 178.412 0.174 RESID 348 (Q): CA 59.631 59.631 59.580 0.051 RESID 348 (Q): CB 28.347 28.347 28.637 -0.290 RESID 348 (Q): H 8.070 8.070 8.580 -0.510 RESID 349 (K): N 118.713 118.713 119.040 -0.327 RESID 349 (K): HA 4.130 4.130 4.056 0.074 RESID 349 (K): C 178.331 178.331 178.665 -0.334 RESID 349 (K): CA 59.113 59.113 58.903 0.210 RESID 349 (K): CB 31.832 31.832 31.940 -0.108 RESID 349 (K): H 7.892 7.892 8.137 -0.245 RESID 350 (W): N 120.914 120.914 122.951 -2.037 RESID 350 (W): HA 4.265 4.265 4.325 -0.060 RESID 350 (W): C 179.095 179.095 178.467 0.628 RESID 350 (W): CA 61.446 61.446 61.110 0.336 RESID 350 (W): CB 29.068 29.068 29.386 -0.318 RESID 350 (W): H 8.231 8.231 8.603 -0.372 RESID 351 (L): N 120.893 120.893 121.093 -0.200 RESID 351 (L): HA 4.191 4.191 3.297 0.894 RESID 351 (L): C 178.484 178.484 179.135 -0.651 RESID 351 (L): CA 57.888 57.888 57.011 0.877 RESID 351 (L): CB 41.629 41.629 40.727 0.902 RESID 351 (L): H 8.763 8.763 8.908 -0.145 RESID 352 (Q): N 116.806 116.806 119.213 -2.407 RESID 352 (Q): HA 4.035 4.035 3.981 0.054 RESID 352 (Q): C 178.603 178.603 178.775 -0.172 RESID 352 (Q): CA 59.397 59.397 59.200 0.197 RESID 352 (Q): CB 28.288 28.288 28.765 -0.477 RESID 352 (Q): H 8.027 8.027 8.031 -0.004 RESID 353 (L): N 120.958 120.958 119.383 1.575 RESID 353 (L): HA 4.118 4.118 4.157 -0.039 RESID 353 (L): C 178.654 178.654 179.078 -0.424 RESID 353 (L): CA 58.294 58.294 57.977 0.317 RESID 353 (L): CB 42.009 42.009 41.326 0.683 RESID 353 (L): H 8.329 8.329 8.610 -0.281 RESID 354 (T): N 111.769 111.769 112.835 -1.066 RESID 354 (T): HA 3.629 3.629 3.812 -0.183 RESID 354 (T): C 176.038 176.038 176.735 -0.697 RESID 354 (T): CA 66.424 66.424 66.754 -0.330 RESID 354 (T): CB 68.479 68.479 68.502 -0.023 RESID 354 (T): H 8.176 8.176 8.594 -0.418 RESID 355 (H): N 118.801 118.801 120.893 -2.092 RESID 355 (H): HA 4.431 4.431 4.380 0.051 RESID 355 (H): C 178.586 178.586 177.155 1.431 RESID 355 (H): CA 59.087 59.087 59.110 -0.023 RESID 355 (H): CB 27.969 27.969 29.878 -1.909 RESID 355 (H): H 8.091 8.091 8.277 -0.186 RESID 356 (E): N 119.019 119.019 120.347 -1.328 RESID 356 (E): HA 3.984 3.984 3.967 0.017 RESID 356 (E): C 179.129 179.129 178.990 0.139 RESID 356 (E): CA 59.448 59.448 59.635 -0.187 RESID 356 (E): CB 28.901 28.901 29.537 -0.636 RESID 356 (E): H 8.050 8.050 8.053 -0.003 RESID 357 (V): N 119.455 119.455 119.569 -0.114 RESID 357 (V): HA 3.591 3.591 3.702 -0.111 RESID 357 (V): C 177.516 177.516 177.800 -0.284 RESID 357 (V): CA 66.685 66.685 66.102 0.583 RESID 357 (V): CB 31.526 31.526 31.041 0.485 RESID 357 (V): H 8.196 8.196 8.177 0.019 RESID 358 (E): N 119.514 119.514 121.413 -1.899 RESID 358 (E): HA 4.106 4.106 4.091 0.015 RESID 358 (E): C 178.263 178.263 178.626 -0.363 RESID 358 (E): CA 59.453 59.453 60.084 -0.631 RESID 358 (E): CB 29.347 29.347 29.501 -0.154 RESID 358 (E): H 8.002 8.002 7.951 0.051 RESID 359 (V): N 118.478 118.478 119.535 -1.057 RESID 359 (V): HA 3.694 3.694 3.404 0.290 RESID 359 (V): C 177.040 177.040 178.321 -1.281 RESID 359 (V): CA 66.626 66.626 66.404 0.221 RESID 359 (V): CB 31.684 31.684 31.135 0.549 RESID 359 (V): H 8.071 8.071 8.057 0.014 RESID 360 (Q): N 119.545 119.545 119.672 -0.127 RESID 360 (Q): HA 4.205 4.205 3.967 0.238 RESID 360 (Q): C 178.331 178.331 178.487 -0.156 RESID 360 (Q): CA 58.545 58.545 58.677 -0.132 RESID 360 (Q): CB 28.031 28.031 28.002 0.029 RESID 360 (Q): H 8.042 8.042 8.023 0.019 RESID 361 (Y): N 120.168 120.168 119.746 0.422 RESID 361 (Y): HA 4.145 4.145 4.124 0.021 RESID 361 (Y): C 177.176 177.176 177.749 -0.573 RESID 361 (Y): CA 61.552 61.552 60.201 1.351 RESID 361 (Y): CB 38.384 38.384 37.044 1.339 RESID 361 (Y): H 8.710 8.710 8.417 0.293 RESID 362 (Y): N 118.639 118.639 121.300 -2.661 RESID 362 (Y): HA 4.028 4.028 3.958 0.070 RESID 362 (Y): C 177.686 177.686 177.520 0.166 RESID 362 (Y): CA 61.787 61.787 61.641 0.146 RESID 362 (Y): CB 37.755 37.755 38.204 -0.449 RESID 362 (Y): H 8.433 8.433 7.509 0.924 RESID 363 (N): N 117.878 117.878 117.255 0.623 RESID 363 (N): HA 4.398 4.398 4.179 0.219 RESID 363 (N): C 177.940 177.940 177.875 0.065 RESID 363 (N): CA 56.601 56.601 55.885 0.716 RESID 363 (N): CB 38.384 38.384 38.122 0.262 RESID 363 (N): H 8.311 8.311 8.307 0.004 RESID 364 (I): N 121.461 121.461 120.850 0.611 RESID 364 (I): HA 3.774 3.774 3.575 0.199 RESID 364 (I): C 178.212 178.212 177.407 0.805 RESID 364 (I): CA 64.769 64.769 65.928 -1.159 RESID 364 (I): CB 37.884 37.884 37.839 0.045 RESID 364 (I): H 8.189 8.189 8.628 -0.439 RESID 365 (K): N 120.817 120.817 119.244 1.573 RESID 365 (K): HA 3.913 3.913 4.025 -0.112 RESID 365 (K): C 179.401 179.401 178.955 0.446 RESID 365 (K): CA 59.156 59.156 59.394 -0.238 RESID 365 (K): CB 31.694 31.694 31.875 -0.181 RESID 365 (K): H 8.100 8.100 8.306 -0.206 RESID 366 (K): N 120.285 120.285 120.971 -0.686 RESID 366 (K): HA 3.956 3.956 3.906 0.050 RESID 366 (K): CA 59.319 59.319 59.454 -0.135 RESID 366 (K): CB 32.315 32.315 31.620 0.695 RESID 366 (K): H 8.317 8.317 8.073 0.244 RESID 367 (Q): HA 4.130 4.130 3.981 0.149 RESID 367 (Q): C 178.586 178.586 178.610 -0.024 RESID 367 (Q): CA 58.629 58.629 58.555 0.074 RESID 367 (Q): CB 28.663 28.663 28.311 0.352 RESID 368 (N): N 117.903 117.903 118.566 -0.663 RESID 368 (N): HA 4.523 4.523 4.398 0.125 RESID 368 (N): C 177.125 177.125 177.355 -0.230 RESID 368 (N): CA 55.845 55.845 56.311 -0.466 RESID 368 (N): CB 38.525 38.525 38.467 0.058 RESID 368 (N): H 8.286 8.286 8.483 -0.197 RESID 369 (A): N 123.422 123.422 122.796 0.626 RESID 369 (A): HA 4.174 4.174 3.999 0.175 RESID 369 (A): C 179.690 179.690 179.962 -0.272 RESID 369 (A): CA 55.001 55.001 55.393 -0.392 RESID 369 (A): CB 18.062 18.062 18.049 0.013 RESID 369 (A): H 8.127 8.127 8.532 -0.405 RESID 370 (E): N 117.752 117.752 118.008 -0.256 RESID 370 (E): HA 4.035 4.035 3.974 0.061 RESID 370 (E): C 178.535 178.535 179.114 -0.579 RESID 370 (E): CA 59.314 59.314 59.211 0.103 RESID 370 (E): CB 29.254 29.254 29.244 0.010 RESID 370 (E): H 8.267 8.267 8.106 0.161 RESID 371 (K): N 118.542 118.542 120.482 -1.940 RESID 371 (K): HA 4.094 4.094 3.896 0.198 RESID 371 (K): C 178.246 178.246 178.930 -0.684 RESID 371 (K): CA 59.319 59.319 59.655 -0.336 RESID 371 (K): CB 32.321 32.321 32.606 -0.285 RESID 371 (K): H 7.961 7.961 8.204 -0.243 RESID 372 (Q): N 116.974 116.974 118.960 -1.986 RESID 372 (Q): HA 4.078 4.078 4.096 -0.018 RESID 372 (Q): C 178.314 178.314 178.406 -0.092 RESID 372 (Q): CA 58.522 58.522 58.483 0.039 RESID 372 (Q): CB 28.409 28.409 27.894 0.515 RESID 372 (Q): H 7.913 7.913 8.521 -0.608 RESID 373 (L): N 120.206 120.206 121.132 -0.926 RESID 373 (L): HA 4.135 4.135 3.941 0.194 RESID 373 (L): C 178.569 178.569 179.419 -0.850 RESID 373 (L): CA 57.501 57.501 57.777 -0.276 RESID 373 (L): CB 41.795 41.795 41.493 0.302 RESID 373 (L): H 7.940 7.940 8.520 -0.580 RESID 374 (L): N 119.726 119.726 120.107 -0.381 RESID 374 (L): HA 4.085 4.085 4.027 0.058 RESID 374 (L): C 179.197 179.197 178.323 0.874 RESID 374 (L): CA 57.659 57.659 58.032 -0.373 RESID 374 (L): CB 41.743 41.743 41.611 0.132 RESID 374 (L): H 7.912 7.912 7.909 0.003 RESID 375 (V): N 118.393 118.393 119.295 -0.902 RESID 375 (V): HA 3.840 3.840 3.707 0.133 RESID 375 (V): C 178.331 178.331 177.306 1.025 RESID 375 (V): CA 65.312 65.312 65.489 -0.177 RESID 375 (V): CB 31.917 31.917 31.514 0.403 RESID 375 (V): H 7.951 7.951 8.115 -0.164 RESID 376 (A): N 123.662 123.662 122.064 1.598 RESID 376 (A): HA 4.227 4.227 4.024 0.203 RESID 376 (A): C 179.605 179.605 179.201 0.404 RESID 376 (A): CA 54.242 54.242 55.419 -1.177 RESID 376 (A): CB 18.281 18.281 18.156 0.125 RESID 376 (A): H 7.987 7.987 8.692 -0.705 RESID 377 (K): N 119.027 119.027 119.637 -0.610 RESID 377 (K): HA 4.144 4.144 3.963 0.181 RESID 377 (K): C 178.314 178.314 178.550 -0.236 RESID 377 (K): CA 58.634 58.634 59.878 -1.244 RESID 377 (K): CB 32.704 32.704 32.514 0.190 RESID 377 (K): H 8.257 8.257 8.202 0.055 RESID 378 (E): N 119.232 119.232 117.627 1.605 RESID 378 (E): HA 4.139 4.139 4.066 0.073 RESID 378 (E): C 178.637 178.637 179.221 -0.584 RESID 378 (E): CA 58.573 58.573 58.944 -0.371 RESID 378 (E): CB 29.501 29.501 29.047 0.454 RESID 378 (E): H 8.303 8.303 8.172 0.131 RESID 379 (G): N 107.435 107.435 107.952 -0.517 RESID 379 (G): C 175.189 175.189 175.784 -0.595 RESID 379 (G): CA 46.390 46.390 46.851 -0.461 RESID 379 (G): H 8.283 8.283 8.569 -0.286 RESID 380 (A): N 123.157 123.157 125.113 -1.956 RESID 380 (A): HA 4.225 4.225 3.988 0.237 RESID 380 (A): C 179.197 179.197 179.299 -0.102 RESID 380 (A): CA 54.058 54.058 54.936 -0.878 RESID 380 (A): CB 18.530 18.530 18.684 -0.154 RESID 380 (A): H 8.035 8.035 8.288 -0.253 RESID 381 (E): N 117.199 117.199 117.595 -0.396 RESID 381 (E): HA 4.176 4.176 4.023 0.153 RESID 381 (E): C 177.821 177.821 179.130 -1.309 RESID 381 (E): CA 58.066 58.066 58.775 -0.709 RESID 381 (E): CB 29.613 29.613 29.301 0.312 RESID 381 (E): H 8.147 8.147 8.339 -0.192 RESID 382 (K): N 118.829 118.829 119.343 -0.514 RESID 382 (K): HA 4.192 4.192 4.143 0.049 RESID 382 (K): C 177.686 177.686 178.215 -0.529 RESID 382 (K): CA 58.066 58.066 58.085 -0.019 RESID 382 (K): CB 32.605 32.605 32.387 0.218 RESID 382 (K): H 7.910 7.910 7.738 0.172 RESID 383 (I): N 117.650 117.650 118.098 -0.448 RESID 383 (I): HA 4.087 4.087 3.943 0.144 RESID 383 (I): C 176.616 176.616 176.248 0.368 RESID 383 (I): CA 62.106 62.106 63.184 -1.078 RESID 383 (I): CB 38.325 38.325 39.148 -0.823 RESID 383 (I): H 7.627 7.627 7.915 -0.288 RESID 384 (K): N 122.040 122.040 117.774 4.266 RESID 384 (K): HA 4.263 4.263 4.305 -0.042 RESID 384 (K): C 176.565 176.565 174.672 1.893 RESID 384 (K): CA 56.919 56.919 56.394 0.525 RESID 384 (K): CB 32.800 32.800 33.285 -0.485 RESID 384 (K): H 7.880 7.880 8.124 -0.244 RESID 385 (K): N 120.437 120.437 123.611 -3.174 RESID 385 (K): HA 4.334 4.334 4.352 -0.018 RESID 385 (K): C 176.106 176.106 176.399 -0.293 RESID 385 (K): CA 56.351 56.351 56.344 0.007 RESID 385 (K): CB 33.068 33.068 31.812 1.256 RESID 385 (K): H 7.927 7.927 8.478 -0.551 RESID 386 (K): N 122.228 122.228 125.300 -3.072 RESID 386 (K): HA 4.327 4.327 4.437 -0.110 RESID 386 (K): C 175.325 175.325 176.187 -0.862 RESID 386 (K): CA 56.646 56.646 55.662 0.984 RESID 386 (K): CB 33.002 33.002 33.333 -0.331 RESID 386 (K): H 8.085 8.085 8.412 -0.328 N HA C CA CB H RESID -3 (H): ----- 0.069 -0.769 -0.097 -0.734 ----- RESID -2 (M): 1.533 0.044 0.247 0.299 0.292 0.492 RESID -1 (A): -4.146 -0.175 1.018 1.811 -1.029 0.149 RESID 313 (R): 0.278 -0.238 -0.975 0.828 -0.916 -0.416 RESID 314 (Q): 0.187 -0.202 -0.794 -0.694 1.074 -0.518 RESID 315 (K): 1.535 0.089 -0.576 -0.374 1.824 -0.289 RESID 316 (Y): 1.277 0.460 -0.114 -0.489 1.863 0.293 RESID 317 (A): 1.462 0.495 -0.223 -0.706 0.722 0.656 RESID 318 (E): 0.962 0.134 -0.476 0.366 0.252 0.032 RESID 319 (E): -1.894 0.079 -0.049 0.014 -0.041 0.613 RESID 320 (E): 0.691 0.019 -0.984 -0.057 -0.132 -0.056 RESID 321 (L): 1.399 0.051 0.382 -0.345 0.941 -0.406 RESID 322 (E): -1.177 0.242 -0.002 -0.397 -0.761 -0.105 RESID 323 (Q): -0.162 0.019 0.349 0.736 -0.262 -0.260 RESID 324 (V): 0.302 -0.038 -0.063 1.242 -0.239 -0.554 RESID 325 (R): -1.739 -0.099 0.730 0.715 0.217 0.081 RESID 326 (E): -0.613 0.023 -0.300 0.089 -0.037 -0.088 RESID 327 (A): 0.303 0.113 1.152 0.103 -1.152 -0.478 RESID 328 (L): -0.156 -0.046 0.679 0.000 -0.332 0.225 RESID 329 (R): 0.709 -0.293 0.443 1.456 0.746 0.100 RESID 330 (K): -1.338 -0.054 0.618 0.261 -0.201 -0.111 RESID 331 (A): 0.076 -0.181 -0.832 -0.059 -0.369 0.008 RESID 332 (E): -0.855 -0.857 -0.768 -0.368 -1.003 -0.317 RESID 333 (K): -2.328 0.067 0.563 -1.317 -0.985 -0.368 RESID 334 (E): 1.303 0.137 0.304 -0.201 -0.340 -0.468 RESID 335 (L): -2.041 -0.026 0.739 0.903 0.753 0.064 RESID 336 (E): -0.202 0.246 -0.423 -0.310 0.481 0.044 RESID 337 (S): -1.135 0.049 -2.242 -0.437 0.168 -0.029 RESID 338 (H): -3.344 0.414 -2.287 -2.364 -0.983 -0.111 RESID 339 (S): -0.147 1.708 -0.614 -1.335 1.059 -0.485 RESID 340 (S): -0.456 0.168 -0.372 -0.985 1.005 0.547 RESID 341 (W): 0.640 0.083 -0.688 -0.950 -0.184 0.130 RESID 342 (Y): 3.981 -0.215 -0.306 2.326 0.855 0.272 RESID 343 (A): 1.662 -0.139 ----- 0.599 -0.224 -0.707 RESID 344 (P): ----- -0.043 0.484 1.010 -0.485 ----- RESID 345 (E): -1.618 -0.245 -0.306 0.554 0.315 -0.030 RESID 346 (A): -0.863 -0.039 0.033 -0.099 0.242 -0.081 RESID 347 (L): -2.815 -0.423 0.034 -0.130 -0.235 -0.454 RESID 348 (Q): -0.865 0.066 0.174 0.051 -0.290 -0.510 RESID 349 (K): -0.327 0.074 -0.334 0.210 -0.108 -0.245 RESID 350 (W): -2.037 -0.060 0.628 0.336 -0.318 -0.372 RESID 351 (L): -0.200 0.894 -0.651 0.877 0.902 -0.145 RESID 352 (Q): -2.407 0.054 -0.172 0.197 -0.477 -0.004 RESID 353 (L): 1.575 -0.039 -0.424 0.317 0.683 -0.281 RESID 354 (T): -1.066 -0.183 -0.697 -0.330 -0.023 -0.418 RESID 355 (H): -2.092 0.051 1.431 -0.023 -1.909 -0.186 RESID 356 (E): -1.328 0.017 0.139 -0.187 -0.636 -0.003 RESID 357 (V): -0.114 -0.111 -0.284 0.583 0.485 0.019 RESID 358 (E): -1.899 0.015 -0.363 -0.631 -0.154 0.051 RESID 359 (V): -1.057 0.290 -1.281 0.221 0.549 0.014 RESID 360 (Q): -0.127 0.238 -0.156 -0.132 0.029 0.019 RESID 361 (Y): 0.422 0.021 -0.573 1.351 1.339 0.293 RESID 362 (Y): -2.661 0.070 0.166 0.146 -0.449 0.924 RESID 363 (N): 0.623 0.219 0.065 0.716 0.262 0.004 RESID 364 (I): 0.611 0.199 0.805 -1.159 0.045 -0.439 RESID 365 (K): 1.573 -0.112 0.446 -0.238 -0.181 -0.206 RESID 366 (K): -0.686 0.050 ----- -0.135 0.695 0.244 RESID 367 (Q): ----- 0.149 -0.024 0.074 0.352 ----- RESID 368 (N): -0.663 0.125 -0.230 -0.466 0.058 -0.197 RESID 369 (A): 0.626 0.175 -0.272 -0.392 0.013 -0.405 RESID 370 (E): -0.256 0.061 -0.579 0.103 0.010 0.161 RESID 371 (K): -1.940 0.198 -0.684 -0.336 -0.285 -0.243 RESID 372 (Q): -1.986 -0.018 -0.092 0.039 0.515 -0.608 RESID 373 (L): -0.926 0.194 -0.850 -0.276 0.302 -0.580 RESID 374 (L): -0.381 0.058 0.874 -0.373 0.132 0.003 RESID 375 (V): -0.902 0.133 1.025 -0.177 0.403 -0.164 RESID 376 (A): 1.598 0.203 0.404 -1.177 0.125 -0.705 RESID 377 (K): -0.610 0.181 -0.236 -1.244 0.190 0.055 RESID 378 (E): 1.605 0.073 -0.584 -0.371 0.454 0.131 RESID 379 (G): -0.517 ----- -0.595 -0.461 ----- -0.286 RESID 380 (A): -1.956 0.237 -0.102 -0.878 -0.154 -0.253 RESID 381 (E): -0.396 0.153 -1.309 -0.709 0.312 -0.192 RESID 382 (K): -0.514 0.049 -0.529 -0.019 0.218 0.172 RESID 383 (I): -0.448 0.144 0.368 -1.078 -0.823 -0.288 RESID 384 (K): 4.266 -0.042 1.893 0.525 -0.485 -0.244 RESID 385 (K): -3.174 -0.018 -0.293 0.007 1.256 -0.551 RESID 386 (K): -3.072 -0.110 -0.862 0.984 -0.331 -0.328 DATA CS_STAT_INFO N RMS: 1.601 ppm Count: 74 Average Difference: 0.411 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 79 Average Difference: -0.072 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.730 ppm Count: 75 Average Difference: 0.135 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 78 Average Difference: 0.035 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 0.676 ppm Count: 77 Average Difference: -0.071 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 74 Average Difference: 0.113 +/- 0.325 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.631 -0.110 RESID -4 (S): CA 58.261 58.261 58.072 0.189 RESID -4 (S): CB 64.002 64.002 63.295 0.707 RESID -3 (H): HA 4.717 4.717 4.482 0.235 RESID -3 (H): C 174.662 174.662 175.435 -0.773 RESID -3 (H): CA 56.091 56.091 57.689 -1.598 RESID -3 (H): CB 29.675 29.675 30.287 -0.612 RESID -2 (M): N 121.235 121.235 119.548 1.687 RESID -2 (M): HA 4.462 4.462 4.657 -0.195 RESID -2 (M): C 175.834 175.834 174.939 0.895 RESID -2 (M): CA 55.717 55.717 53.887 1.830 RESID -2 (M): CB 32.983 32.983 30.788 2.195 RESID -2 (M): H 8.348 8.348 7.531 0.817 RESID -1 (A): N 124.911 124.911 125.522 -0.611 RESID -1 (A): HA 4.361 4.361 4.574 -0.213 RESID -1 (A): C 177.770 177.770 176.717 1.053 RESID -1 (A): CA 52.906 52.906 51.891 1.016 RESID -1 (A): CB 19.137 19.137 20.898 -1.762 RESID -1 (A): H 8.329 8.329 7.972 0.357 RESID 313 (R): N 121.917 121.917 122.260 -0.343 RESID 313 (R): HA 4.314 4.314 4.336 -0.022 RESID 313 (R): C 176.819 176.819 178.142 -1.323 RESID 313 (R): CA 57.182 57.182 57.388 -0.206 RESID 313 (R): CB 30.431 30.431 30.628 -0.197 RESID 313 (R): H 8.258 8.258 8.518 -0.260 RESID 314 (Q): N 119.974 119.974 118.930 1.044 RESID 314 (Q): HA 4.248 4.248 4.235 0.013 RESID 314 (Q): C 176.361 176.361 177.389 -1.028 RESID 314 (Q): CA 57.197 57.197 58.279 -1.081 RESID 314 (Q): CB 29.056 29.056 28.043 1.013 RESID 314 (Q): H 8.187 8.187 8.847 -0.660 RESID 315 (K): N 120.673 120.673 118.860 1.813 RESID 315 (K): HA 4.212 4.212 4.048 0.164 RESID 315 (K): C 177.006 177.006 177.895 -0.889 RESID 315 (K): CA 57.392 57.392 57.951 -0.559 RESID 315 (K): CB 32.865 32.865 31.018 1.847 RESID 315 (K): H 8.038 8.038 8.258 -0.220 RESID 316 (Y): N 119.387 119.387 117.988 1.399 RESID 316 (Y): HA 4.561 4.561 4.097 0.464 RESID 316 (Y): C 176.683 176.683 176.824 -0.141 RESID 316 (Y): CA 58.656 58.656 59.004 -0.348 RESID 316 (Y): CB 38.555 38.555 36.586 1.969 RESID 316 (Y): H 8.015 8.015 7.925 0.090 RESID 317 (A): N 123.397 123.397 122.034 1.363 RESID 317 (A): HA 4.270 4.270 3.804 0.466 RESID 317 (A): C 179.078 179.078 179.298 -0.220 RESID 317 (A): CA 54.082 54.082 54.877 -0.795 RESID 317 (A): CB 18.580 18.580 17.870 0.710 RESID 317 (A): H 8.289 8.289 7.404 0.885 RESID 318 (E): N 118.248 118.248 117.344 0.904 RESID 318 (E): HA 4.045 4.045 3.906 0.139 RESID 318 (E): C 178.246 178.246 178.580 -0.334 RESID 318 (E): CA 59.704 59.704 59.397 0.307 RESID 318 (E): CB 29.362 29.362 29.070 0.291 RESID 318 (E): H 8.518 8.518 8.529 -0.011 RESID 319 (E): N 119.028 119.028 121.076 -2.048 RESID 319 (E): HA 4.146 4.146 4.022 0.124 RESID 319 (E): C 178.908 178.908 178.910 -0.002 RESID 319 (E): CA 59.230 59.230 59.163 0.067 RESID 319 (E): CB 29.337 29.337 29.587 -0.250 RESID 319 (E): H 8.294 8.294 7.679 0.615 RESID 320 (E): N 119.863 119.863 119.216 0.647 RESID 320 (E): HA 4.114 4.114 4.078 0.036 RESID 320 (E): C 178.467 178.467 179.493 -1.026 RESID 320 (E): CA 59.230 59.230 59.260 -0.029 RESID 320 (E): CB 29.334 29.334 29.435 -0.101 RESID 320 (E): H 8.129 8.129 8.210 -0.081 RESID 321 (L): N 119.201 119.201 117.788 1.413 RESID 321 (L): HA 4.180 4.180 4.151 0.029 RESID 321 (L): C 179.401 179.401 178.947 0.454 RESID 321 (L): CA 57.849 57.849 58.444 -0.595 RESID 321 (L): CB 41.682 41.682 41.038 0.643 RESID 321 (L): H 8.046 8.046 8.373 -0.327 RESID 322 (E): N 118.917 118.917 119.676 -0.759 RESID 322 (E): HA 4.127 4.127 3.945 0.182 RESID 322 (E): C 178.942 178.942 179.002 -0.060 RESID 322 (E): CA 59.319 59.319 59.560 -0.241 RESID 322 (E): CB 28.763 28.763 29.567 -0.804 RESID 322 (E): H 8.076 8.076 8.251 -0.175 RESID 323 (Q): N 118.136 118.136 118.451 -0.315 RESID 323 (Q): HA 4.131 4.131 4.100 0.031 RESID 323 (Q): C 179.146 179.146 178.779 0.367 RESID 323 (Q): CA 59.052 59.052 58.576 0.476 RESID 323 (Q): CB 28.290 28.290 28.591 -0.301 RESID 323 (Q): H 7.837 7.837 8.142 -0.305 RESID 324 (V): N 121.469 121.469 121.235 0.234 RESID 324 (V): HA 3.694 3.694 3.732 -0.038 RESID 324 (V): C 177.431 177.431 177.533 -0.102 RESID 324 (V): CA 66.456 66.456 65.450 1.006 RESID 324 (V): CB 31.540 31.540 31.760 -0.220 RESID 324 (V): H 8.019 8.019 8.075 -0.056 RESID 325 (R): N 119.067 119.067 120.779 -1.712 RESID 325 (R): HA 3.869 3.869 3.962 -0.093 RESID 325 (R): C 178.908 178.908 178.132 0.776 RESID 325 (R): CA 60.402 60.402 59.640 0.762 RESID 325 (R): CB 30.135 30.135 29.731 0.404 RESID 325 (R): H 8.382 8.382 8.295 0.087 RESID 326 (E): N 117.907 117.907 118.804 -0.897 RESID 326 (E): HA 4.167 4.167 4.177 -0.010 RESID 326 (E): C 178.620 178.620 178.943 -0.323 RESID 326 (E): CA 59.052 59.052 58.857 0.195 RESID 326 (E): CB 29.176 29.176 29.263 -0.087 RESID 326 (E): H 8.086 8.086 8.162 -0.076 RESID 327 (A): N 123.254 123.254 122.959 0.295 RESID 327 (A): HA 4.164 4.164 4.070 0.094 RESID 327 (A): C 180.845 180.845 179.565 1.280 RESID 327 (A): CA 55.352 55.352 55.213 0.139 RESID 327 (A): CB 17.593 17.593 18.737 -1.144 RESID 327 (A): H 8.012 8.012 8.654 -0.642 RESID 328 (L): N 119.188 119.188 119.653 -0.465 RESID 328 (L): HA 4.194 4.194 4.201 -0.007 RESID 328 (L): C 179.537 179.537 178.864 0.673 RESID 328 (L): CA 57.927 57.927 57.781 0.146 RESID 328 (L): CB 41.590 41.590 41.861 -0.271 RESID 328 (L): H 8.547 8.547 8.267 0.280 RESID 329 (R): N 120.052 120.052 119.443 0.609 RESID 329 (R): HA 4.197 4.197 4.059 0.138 RESID 329 (R): C 179.435 179.435 178.516 0.919 RESID 329 (R): CA 59.445 59.445 59.470 -0.025 RESID 329 (R): CB 30.075 30.075 29.487 0.588 RESID 329 (R): H 8.255 8.255 8.205 0.050 RESID 330 (K): N 119.711 119.711 120.351 -0.640 RESID 330 (K): HA 4.013 4.013 4.017 -0.004 RESID 330 (K): C 178.976 178.976 178.551 0.425 RESID 330 (K): CA 59.849 59.849 59.575 0.274 RESID 330 (K): CB 32.230 32.230 32.442 -0.212 RESID 330 (K): H 8.070 8.070 8.047 0.023 RESID 331 (A): N 122.193 122.193 121.482 0.711 RESID 331 (A): HA 4.125 4.125 3.996 0.129 RESID 331 (A): C 179.282 179.282 179.841 -0.559 RESID 331 (A): CA 54.961 54.961 55.248 -0.287 RESID 331 (A): CB 17.874 17.874 18.067 -0.193 RESID 331 (A): H 8.157 8.157 8.187 -0.030 RESID 332 (E): N 117.825 117.825 118.737 -0.912 RESID 332 (E): HA 3.579 3.579 4.348 -0.769 RESID 332 (E): C 178.110 178.110 179.144 -1.034 RESID 332 (E): CA 59.676 59.676 60.163 -0.487 RESID 332 (E): CB 28.755 28.755 29.965 -1.210 RESID 332 (E): H 8.327 8.327 8.581 -0.254 RESID 333 (K): N 117.578 117.578 118.346 -0.768 RESID 333 (K): HA 4.062 4.062 4.202 -0.140 RESID 333 (K): C 179.622 179.622 178.950 0.672 RESID 333 (K): CA 58.316 58.316 59.469 -1.153 RESID 333 (K): CB 31.671 31.671 32.334 -0.663 RESID 333 (K): H 7.729 7.729 8.219 -0.490 RESID 334 (E): N 120.301 120.301 120.356 -0.055 RESID 334 (E): HA 4.135 4.135 4.095 0.040 RESID 334 (E): C 179.078 179.078 178.818 0.260 RESID 334 (E): CA 58.874 58.874 58.984 -0.110 RESID 334 (E): CB 28.957 28.957 29.378 -0.421 RESID 334 (E): H 7.926 7.926 8.380 -0.454 RESID 335 (L): N 120.877 120.877 123.154 -2.277 RESID 335 (L): HA 3.969 3.969 3.972 -0.003 RESID 335 (L): C 179.061 179.061 178.387 0.674 RESID 335 (L): CA 57.901 57.901 57.086 0.815 RESID 335 (L): CB 41.515 41.515 40.717 0.798 RESID 335 (L): H 8.181 8.181 8.140 0.041 RESID 336 (E): N 117.199 117.199 117.409 -0.210 RESID 336 (E): HA 3.984 3.984 3.805 0.179 RESID 336 (E): C 178.263 178.263 178.861 -0.598 RESID 336 (E): CA 58.625 58.625 58.953 -0.328 RESID 336 (E): CB 29.368 29.368 28.851 0.517 RESID 336 (E): H 8.139 8.139 7.942 0.197 RESID 337 (S): N 112.635 112.635 114.796 -2.161 RESID 337 (S): HA 4.334 4.334 4.242 0.092 RESID 337 (S): C 174.747 174.747 176.248 -1.501 RESID 337 (S): CA 59.888 59.888 61.560 -1.672 RESID 337 (S): CB 63.634 63.634 63.130 0.504 RESID 337 (S): H 7.787 7.787 7.772 0.015 RESID 338 (H): N 118.553 118.553 121.135 -2.582 RESID 338 (H): HA 4.754 4.754 4.294 0.460 RESID 338 (H): C 174.730 174.730 177.622 -2.892 RESID 338 (H): CA 55.223 55.223 59.157 -3.934 RESID 338 (H): CB 28.533 28.533 29.639 -1.106 RESID 338 (H): H 7.829 7.829 8.204 -0.375 RESID 339 (S): N 115.449 115.449 115.069 0.380 RESID 339 (S): HA 4.341 4.341 3.371 0.970 RESID 339 (S): C 175.087 175.087 175.897 -0.810 RESID 339 (S): CA 60.223 60.223 61.190 -0.967 RESID 339 (S): CB 63.446 63.446 62.883 0.563 RESID 339 (S): H 7.968 7.968 8.387 -0.419 RESID 340 (S): N 115.492 115.492 115.709 -0.217 RESID 340 (S): HA 4.422 4.422 4.293 0.129 RESID 340 (S): C 174.509 174.509 174.847 -0.338 RESID 340 (S): CA 59.193 59.193 60.444 -1.250 RESID 340 (S): CB 63.502 63.502 62.877 0.625 RESID 340 (S): H 8.130 8.130 7.609 0.521 RESID 341 (W): N 121.143 121.143 121.573 -0.430 RESID 341 (W): HA 4.598 4.598 4.548 0.050 RESID 341 (W): C 175.444 175.444 176.246 -0.802 RESID 341 (W): CA 57.187 57.187 58.555 -1.368 RESID 341 (W): CB 29.442 29.442 29.799 -0.357 RESID 341 (W): H 7.940 7.940 8.150 -0.210 RESID 342 (Y): N 118.917 118.917 114.496 4.421 RESID 342 (Y): HA 4.574 4.574 4.805 -0.231 RESID 342 (Y): C 174.577 174.577 174.930 -0.353 RESID 342 (Y): CA 57.251 57.251 54.397 2.854 RESID 342 (Y): CB 39.425 39.425 39.408 0.017 RESID 342 (Y): H 7.495 7.495 6.915 0.580 RESID 343 (A): N 125.090 125.090 123.093 1.997 RESID 343 (A): HA 4.552 4.552 4.632 -0.080 RESID 343 (A): CA 51.139 51.139 50.216 0.923 RESID 343 (A): CB 17.985 17.985 18.397 -0.412 RESID 343 (A): H 7.923 7.923 8.398 -0.475 RESID 344 (P): HA 4.296 4.296 4.404 -0.108 RESID 344 (P): C 178.280 178.280 177.933 0.347 RESID 344 (P): CA 65.382 65.382 64.348 1.034 RESID 344 (P): CB 31.493 31.493 31.936 -0.443 RESID 345 (E): N 117.313 117.313 119.762 -2.449 RESID 345 (E): HA 4.111 4.111 4.110 0.001 RESID 345 (E): C 178.144 178.144 178.228 -0.084 RESID 345 (E): CA 59.592 59.592 59.350 0.242 RESID 345 (E): CB 28.923 28.923 28.433 0.490 RESID 345 (E): H 8.810 8.810 8.914 -0.104 RESID 346 (A): N 121.742 121.742 121.959 -0.217 RESID 346 (A): HA 4.152 4.152 4.186 -0.034 RESID 346 (A): C 179.384 179.384 179.443 -0.059 RESID 346 (A): CA 54.977 54.977 54.892 0.085 RESID 346 (A): CB 18.480 18.480 18.180 0.300 RESID 346 (A): H 7.854 7.854 7.793 0.061 RESID 347 (L): N 118.053 118.053 120.595 -2.542 RESID 347 (L): HA 3.829 3.829 4.295 -0.466 RESID 347 (L): C 178.654 178.654 178.827 -0.173 RESID 347 (L): CA 58.166 58.166 58.145 0.021 RESID 347 (L): CB 41.714 41.714 42.160 -0.446 RESID 347 (L): H 7.731 7.731 8.196 -0.465 RESID 348 (Q): N 118.359 118.359 118.792 -0.433 RESID 348 (Q): HA 4.026 4.026 3.970 0.056 RESID 348 (Q): C 178.586 178.586 178.515 0.071 RESID 348 (Q): CA 59.631 59.631 59.459 0.172 RESID 348 (Q): CB 28.347 28.347 28.534 -0.187 RESID 348 (Q): H 8.070 8.070 8.631 -0.561 RESID 349 (K): N 118.713 118.713 121.880 -3.167 RESID 349 (K): HA 4.130 4.130 4.140 -0.010 RESID 349 (K): C 178.331 178.331 178.692 -0.361 RESID 349 (K): CA 59.113 59.113 59.048 0.064 RESID 349 (K): CB 31.832 31.832 32.050 -0.218 RESID 349 (K): H 7.892 7.892 8.193 -0.301 RESID 350 (W): N 120.914 120.914 121.474 -0.560 RESID 350 (W): HA 4.265 4.265 4.364 -0.099 RESID 350 (W): C 179.095 179.095 178.428 0.667 RESID 350 (W): CA 61.446 61.446 61.109 0.336 RESID 350 (W): CB 29.068 29.068 29.441 -0.373 RESID 350 (W): H 8.231 8.231 8.465 -0.234 RESID 351 (L): N 120.893 120.893 121.144 -0.251 RESID 351 (L): HA 4.191 4.191 3.498 0.693 RESID 351 (L): C 178.484 178.484 179.204 -0.720 RESID 351 (L): CA 57.888 57.888 56.902 0.986 RESID 351 (L): CB 41.629 41.629 40.826 0.803 RESID 351 (L): H 8.763 8.763 8.897 -0.134 RESID 352 (Q): N 116.806 116.806 119.610 -2.804 RESID 352 (Q): HA 4.035 4.035 3.970 0.065 RESID 352 (Q): C 178.603 178.603 178.608 -0.005 RESID 352 (Q): CA 59.397 59.397 59.263 0.134 RESID 352 (Q): CB 28.288 28.288 28.751 -0.463 RESID 352 (Q): H 8.027 8.027 8.210 -0.183 RESID 353 (L): N 120.958 120.958 119.537 1.421 RESID 353 (L): HA 4.118 4.118 4.104 0.014 RESID 353 (L): C 178.654 178.654 179.090 -0.436 RESID 353 (L): CA 58.294 58.294 58.003 0.291 RESID 353 (L): CB 42.009 42.009 41.367 0.641 RESID 353 (L): H 8.329 8.329 8.253 0.076 RESID 354 (T): N 111.769 111.769 112.651 -0.882 RESID 354 (T): HA 3.629 3.629 3.814 -0.185 RESID 354 (T): C 176.038 176.038 176.226 -0.188 RESID 354 (T): CA 66.424 66.424 66.731 -0.307 RESID 354 (T): CB 68.479 68.479 68.522 -0.043 RESID 354 (T): H 8.176 8.176 8.470 -0.294 RESID 355 (H): N 118.801 118.801 121.311 -2.510 RESID 355 (H): HA 4.431 4.431 4.261 0.170 RESID 355 (H): C 178.586 178.586 177.043 1.543 RESID 355 (H): CA 59.087 59.087 59.675 -0.588 RESID 355 (H): CB 27.969 27.969 30.350 -2.381 RESID 355 (H): H 8.091 8.091 8.323 -0.232 RESID 356 (E): N 119.019 119.019 120.184 -1.165 RESID 356 (E): HA 3.984 3.984 3.914 0.070 RESID 356 (E): C 179.129 179.129 178.990 0.139 RESID 356 (E): CA 59.448 59.448 59.700 -0.252 RESID 356 (E): CB 28.901 28.901 29.629 -0.728 RESID 356 (E): H 8.050 8.050 8.200 -0.150 RESID 357 (V): N 119.455 119.455 119.610 -0.155 RESID 357 (V): HA 3.591 3.591 3.650 -0.059 RESID 357 (V): C 177.516 177.516 177.783 -0.267 RESID 357 (V): CA 66.685 66.685 66.545 0.140 RESID 357 (V): CB 31.526 31.526 31.775 -0.249 RESID 357 (V): H 8.196 8.196 8.144 0.052 RESID 358 (E): N 119.514 119.514 121.190 -1.676 RESID 358 (E): HA 4.106 4.106 4.255 -0.149 RESID 358 (E): C 178.263 178.263 178.918 -0.655 RESID 358 (E): CA 59.453 59.453 60.290 -0.837 RESID 358 (E): CB 29.347 29.347 29.648 -0.301 RESID 358 (E): H 8.002 8.002 8.202 -0.200 RESID 359 (V): N 118.478 118.478 119.452 -0.974 RESID 359 (V): HA 3.694 3.694 3.447 0.247 RESID 359 (V): C 177.040 177.040 178.245 -1.205 RESID 359 (V): CA 66.626 66.626 66.584 0.042 RESID 359 (V): CB 31.684 31.684 31.418 0.266 RESID 359 (V): H 8.071 8.071 8.059 0.012 RESID 360 (Q): N 119.545 119.545 119.565 -0.020 RESID 360 (Q): HA 4.205 4.205 4.006 0.199 RESID 360 (Q): C 178.331 178.331 178.404 -0.073 RESID 360 (Q): CA 58.545 58.545 58.811 -0.266 RESID 360 (Q): CB 28.031 28.031 28.322 -0.291 RESID 360 (Q): H 8.042 8.042 8.399 -0.357 RESID 361 (Y): N 120.168 120.168 120.864 -0.696 RESID 361 (Y): HA 4.145 4.145 4.102 0.043 RESID 361 (Y): C 177.176 177.176 177.693 -0.517 RESID 361 (Y): CA 61.552 61.552 60.926 0.626 RESID 361 (Y): CB 38.384 38.384 37.572 0.812 RESID 361 (Y): H 8.710 8.710 8.639 0.071 RESID 362 (Y): N 118.639 118.639 120.797 -2.158 RESID 362 (Y): HA 4.028 4.028 3.419 0.609 RESID 362 (Y): C 177.686 177.686 177.325 0.361 RESID 362 (Y): CA 61.787 61.787 61.294 0.493 RESID 362 (Y): CB 37.755 37.755 37.963 -0.208 RESID 362 (Y): H 8.433 8.433 7.827 0.606 RESID 363 (N): N 117.878 117.878 117.101 0.777 RESID 363 (N): HA 4.398 4.398 4.133 0.265 RESID 363 (N): C 177.940 177.940 177.638 0.302 RESID 363 (N): CA 56.601 56.601 55.880 0.721 RESID 363 (N): CB 38.384 38.384 38.130 0.254 RESID 363 (N): H 8.311 8.311 8.279 0.032 RESID 364 (I): N 121.461 121.461 119.914 1.547 RESID 364 (I): HA 3.774 3.774 3.543 0.231 RESID 364 (I): C 178.212 178.212 177.500 0.712 RESID 364 (I): CA 64.769 64.769 65.522 -0.753 RESID 364 (I): CB 37.884 37.884 37.863 0.021 RESID 364 (I): H 8.189 8.189 8.543 -0.354 RESID 365 (K): N 120.817 120.817 119.553 1.264 RESID 365 (K): HA 3.913 3.913 3.995 -0.082 RESID 365 (K): C 179.401 179.401 178.884 0.517 RESID 365 (K): CA 59.156 59.156 59.368 -0.212 RESID 365 (K): CB 31.694 31.694 31.804 -0.110 RESID 365 (K): H 8.100 8.100 8.199 -0.099 RESID 366 (K): N 120.285 120.285 120.939 -0.654 RESID 366 (K): HA 3.956 3.956 3.851 0.105 RESID 366 (K): CA 59.319 59.319 59.130 0.189 RESID 366 (K): CB 32.315 32.315 31.536 0.779 RESID 366 (K): H 8.317 8.317 7.908 0.409 RESID 367 (Q): HA 4.130 4.130 3.943 0.187 RESID 367 (Q): C 178.586 178.586 178.465 0.121 RESID 367 (Q): CA 58.629 58.629 58.695 -0.066 RESID 367 (Q): CB 28.663 28.663 28.098 0.565 RESID 368 (N): N 117.903 117.903 118.414 -0.511 RESID 368 (N): HA 4.523 4.523 4.403 0.120 RESID 368 (N): C 177.125 177.125 177.413 -0.288 RESID 368 (N): CA 55.845 55.845 56.313 -0.468 RESID 368 (N): CB 38.525 38.525 38.486 0.039 RESID 368 (N): H 8.286 8.286 8.401 -0.115 RESID 369 (A): N 123.422 123.422 122.628 0.794 RESID 369 (A): HA 4.174 4.174 4.028 0.146 RESID 369 (A): C 179.690 179.690 179.852 -0.162 RESID 369 (A): CA 55.001 55.001 55.323 -0.322 RESID 369 (A): CB 18.062 18.062 18.219 -0.157 RESID 369 (A): H 8.127 8.127 8.486 -0.359 RESID 370 (E): N 117.752 117.752 118.226 -0.474 RESID 370 (E): HA 4.035 4.035 3.930 0.105 RESID 370 (E): C 178.535 178.535 178.950 -0.415 RESID 370 (E): CA 59.314 59.314 59.476 -0.162 RESID 370 (E): CB 29.254 29.254 29.454 -0.201 RESID 370 (E): H 8.267 8.267 8.480 -0.213 RESID 371 (K): N 118.542 118.542 120.611 -2.069 RESID 371 (K): HA 4.094 4.094 3.907 0.187 RESID 371 (K): C 178.246 178.246 178.887 -0.641 RESID 371 (K): CA 59.319 59.319 59.509 -0.190 RESID 371 (K): CB 32.321 32.321 32.343 -0.022 RESID 371 (K): H 7.961 7.961 8.041 -0.080 RESID 372 (Q): N 116.974 116.974 118.904 -1.930 RESID 372 (Q): HA 4.078 4.078 4.003 0.075 RESID 372 (Q): C 178.314 178.314 178.641 -0.327 RESID 372 (Q): CA 58.522 58.522 58.845 -0.323 RESID 372 (Q): CB 28.409 28.409 28.516 -0.107 RESID 372 (Q): H 7.913 7.913 8.392 -0.479 RESID 373 (L): N 120.206 120.206 119.784 0.422 RESID 373 (L): HA 4.135 4.135 3.932 0.203 RESID 373 (L): C 178.569 178.569 179.455 -0.886 RESID 373 (L): CA 57.501 57.501 57.794 -0.293 RESID 373 (L): CB 41.795 41.795 41.597 0.198 RESID 373 (L): H 7.940 7.940 8.576 -0.636 RESID 374 (L): N 119.726 119.726 119.776 -0.050 RESID 374 (L): HA 4.085 4.085 4.071 0.014 RESID 374 (L): C 179.197 179.197 178.822 0.375 RESID 374 (L): CA 57.659 57.659 58.023 -0.364 RESID 374 (L): CB 41.743 41.743 41.739 0.004 RESID 374 (L): H 7.912 7.912 7.947 -0.035 RESID 375 (V): N 118.393 118.393 119.342 -0.949 RESID 375 (V): HA 3.840 3.840 3.991 -0.151 RESID 375 (V): C 178.331 178.331 177.360 0.971 RESID 375 (V): CA 65.312 65.312 65.129 0.183 RESID 375 (V): CB 31.917 31.917 31.612 0.305 RESID 375 (V): H 7.951 7.951 8.376 -0.425 RESID 376 (A): N 123.662 123.662 122.110 1.552 RESID 376 (A): HA 4.227 4.227 4.094 0.133 RESID 376 (A): C 179.605 179.605 179.031 0.574 RESID 376 (A): CA 54.242 54.242 55.240 -0.998 RESID 376 (A): CB 18.281 18.281 18.314 -0.033 RESID 376 (A): H 7.987 7.987 8.663 -0.676 RESID 377 (K): N 119.027 119.027 119.924 -0.897 RESID 377 (K): HA 4.144 4.144 3.933 0.211 RESID 377 (K): C 178.314 178.314 178.597 -0.283 RESID 377 (K): CA 58.634 58.634 59.918 -1.284 RESID 377 (K): CB 32.704 32.704 32.466 0.238 RESID 377 (K): H 8.257 8.257 8.093 0.164 RESID 378 (E): N 119.232 119.232 117.337 1.895 RESID 378 (E): HA 4.139 4.139 4.066 0.073 RESID 378 (E): C 178.637 178.637 179.136 -0.499 RESID 378 (E): CA 58.573 58.573 59.047 -0.474 RESID 378 (E): CB 29.501 29.501 29.040 0.462 RESID 378 (E): H 8.303 8.303 8.240 0.063 RESID 379 (G): N 107.435 107.435 107.728 -0.293 RESID 379 (G): C 175.189 175.189 175.817 -0.628 RESID 379 (G): CA 46.390 46.390 46.782 -0.392 RESID 379 (G): H 8.283 8.283 8.231 0.052 RESID 380 (A): N 123.157 123.157 124.204 -1.047 RESID 380 (A): HA 4.225 4.225 4.579 -0.354 RESID 380 (A): C 179.197 179.197 178.170 1.027 RESID 380 (A): CA 54.058 54.058 54.124 -0.066 RESID 380 (A): CB 18.530 18.530 18.851 -0.321 RESID 380 (A): H 8.035 8.035 8.156 -0.121 RESID 381 (E): N 117.199 117.199 116.759 0.440 RESID 381 (E): HA 4.176 4.176 4.147 0.029 RESID 381 (E): C 177.821 177.821 178.192 -0.371 RESID 381 (E): CA 58.066 58.066 57.950 0.116 RESID 381 (E): CB 29.613 29.613 29.667 -0.054 RESID 381 (E): H 8.147 8.147 7.991 0.156 RESID 382 (K): N 118.829 118.829 118.954 -0.125 RESID 382 (K): HA 4.192 4.192 4.293 -0.101 RESID 382 (K): C 177.686 177.686 177.447 0.239 RESID 382 (K): CA 58.066 58.066 57.834 0.232 RESID 382 (K): CB 32.605 32.605 33.336 -0.731 RESID 382 (K): H 7.910 7.910 7.853 0.057 RESID 383 (I): N 117.650 117.650 117.858 -0.208 RESID 383 (I): HA 4.087 4.087 4.067 0.020 RESID 383 (I): C 176.616 176.616 176.391 0.225 RESID 383 (I): CA 62.106 62.106 63.039 -0.934 RESID 383 (I): CB 38.325 38.325 39.433 -1.108 RESID 383 (I): H 7.627 7.627 8.388 -0.761 RESID 384 (K): N 122.040 122.040 117.984 4.056 RESID 384 (K): HA 4.263 4.263 4.499 -0.236 RESID 384 (K): C 176.565 176.565 174.314 2.251 RESID 384 (K): CA 56.919 56.919 56.222 0.697 RESID 384 (K): CB 32.800 32.800 35.017 -2.217 RESID 384 (K): H 7.880 7.880 7.864 0.016 RESID 385 (K): N 120.437 120.437 121.177 -0.740 RESID 385 (K): HA 4.334 4.334 4.790 -0.456 RESID 385 (K): C 176.106 176.106 175.061 1.045 RESID 385 (K): CA 56.351 56.351 55.438 0.913 RESID 385 (K): CB 33.068 33.068 35.121 -2.053 RESID 385 (K): H 7.927 7.927 8.128 -0.201 RESID 386 (K): N 122.228 122.228 119.906 2.322 RESID 386 (K): HA 4.327 4.327 4.787 -0.460 RESID 386 (K): C 175.325 175.325 175.942 -0.617 RESID 386 (K): CA 56.646 56.646 55.412 1.234 RESID 386 (K): CB 33.002 33.002 33.885 -0.883 RESID 386 (K): H 8.085 8.085 8.560 -0.475 N HA C CA CB H RESID -3 (H): ----- 0.235 -0.773 -1.598 -0.612 ----- RESID -2 (M): 1.687 -0.195 0.895 1.830 2.195 0.817 RESID -1 (A): -0.611 -0.213 1.053 1.016 -1.762 0.357 RESID 313 (R): -0.343 -0.022 -1.323 -0.206 -0.197 -0.260 RESID 314 (Q): 1.044 0.013 -1.028 -1.081 1.013 -0.660 RESID 315 (K): 1.813 0.164 -0.889 -0.559 1.847 -0.220 RESID 316 (Y): 1.399 0.464 -0.141 -0.348 1.969 0.090 RESID 317 (A): 1.363 0.466 -0.220 -0.795 0.710 0.885 RESID 318 (E): 0.904 0.139 -0.334 0.307 0.291 -0.011 RESID 319 (E): -2.048 0.124 -0.002 0.067 -0.250 0.615 RESID 320 (E): 0.647 0.036 -1.026 -0.029 -0.101 -0.081 RESID 321 (L): 1.413 0.029 0.454 -0.595 0.643 -0.327 RESID 322 (E): -0.759 0.182 -0.060 -0.241 -0.804 -0.175 RESID 323 (Q): -0.315 0.031 0.367 0.476 -0.301 -0.305 RESID 324 (V): 0.234 -0.038 -0.102 1.006 -0.220 -0.056 RESID 325 (R): -1.712 -0.093 0.776 0.762 0.404 0.087 RESID 326 (E): -0.897 -0.010 -0.323 0.195 -0.087 -0.076 RESID 327 (A): 0.295 0.094 1.280 0.139 -1.144 -0.642 RESID 328 (L): -0.465 -0.007 0.673 0.146 -0.271 0.280 RESID 329 (R): 0.609 0.138 0.919 -0.025 0.588 0.050 RESID 330 (K): -0.640 -0.004 0.425 0.274 -0.212 0.023 RESID 331 (A): 0.711 0.129 -0.559 -0.287 -0.193 -0.030 RESID 332 (E): -0.912 -0.769 -1.034 -0.487 -1.210 -0.254 RESID 333 (K): -0.768 -0.140 0.672 -1.153 -0.663 -0.490 RESID 334 (E): -0.055 0.040 0.260 -0.110 -0.421 -0.454 RESID 335 (L): -2.277 -0.003 0.674 0.815 0.798 0.041 RESID 336 (E): -0.210 0.179 -0.598 -0.328 0.517 0.197 RESID 337 (S): -2.161 0.092 -1.501 -1.672 0.504 0.015 RESID 338 (H): -2.582 0.460 -2.892 -3.934 -1.106 -0.375 RESID 339 (S): 0.380 0.970 -0.810 -0.967 0.563 -0.419 RESID 340 (S): -0.217 0.129 -0.338 -1.250 0.625 0.521 RESID 341 (W): -0.430 0.050 -0.802 -1.368 -0.357 -0.210 RESID 342 (Y): 4.421 -0.231 -0.353 2.854 0.017 0.580 RESID 343 (A): 1.997 -0.080 ----- 0.923 -0.412 -0.475 RESID 344 (P): ----- -0.108 0.347 1.034 -0.443 ----- RESID 345 (E): -2.449 0.001 -0.084 0.242 0.490 -0.104 RESID 346 (A): -0.217 -0.034 -0.059 0.085 0.300 0.061 RESID 347 (L): -2.542 -0.466 -0.173 0.021 -0.446 -0.465 RESID 348 (Q): -0.433 0.056 0.071 0.172 -0.187 -0.561 RESID 349 (K): -3.167 -0.010 -0.361 0.064 -0.218 -0.301 RESID 350 (W): -0.560 -0.099 0.667 0.336 -0.373 -0.234 RESID 351 (L): -0.251 0.693 -0.720 0.986 0.803 -0.134 RESID 352 (Q): -2.804 0.065 -0.005 0.134 -0.463 -0.183 RESID 353 (L): 1.421 0.014 -0.436 0.291 0.641 0.076 RESID 354 (T): -0.882 -0.185 -0.188 -0.307 -0.043 -0.294 RESID 355 (H): -2.510 0.170 1.543 -0.588 -2.381 -0.232 RESID 356 (E): -1.165 0.070 0.139 -0.252 -0.728 -0.150 RESID 357 (V): -0.155 -0.059 -0.267 0.140 -0.249 0.052 RESID 358 (E): -1.676 -0.149 -0.655 -0.837 -0.301 -0.200 RESID 359 (V): -0.974 0.247 -1.205 0.042 0.266 0.012 RESID 360 (Q): -0.020 0.199 -0.073 -0.266 -0.291 -0.357 RESID 361 (Y): -0.696 0.043 -0.517 0.626 0.812 0.071 RESID 362 (Y): -2.158 0.609 0.361 0.493 -0.208 0.606 RESID 363 (N): 0.777 0.265 0.302 0.721 0.254 0.032 RESID 364 (I): 1.547 0.231 0.712 -0.753 0.021 -0.354 RESID 365 (K): 1.264 -0.082 0.517 -0.212 -0.110 -0.099 RESID 366 (K): -0.654 0.105 ----- 0.189 0.779 0.409 RESID 367 (Q): ----- 0.187 0.121 -0.066 0.565 ----- RESID 368 (N): -0.511 0.120 -0.288 -0.468 0.039 -0.115 RESID 369 (A): 0.794 0.146 -0.162 -0.322 -0.157 -0.359 RESID 370 (E): -0.474 0.105 -0.415 -0.162 -0.201 -0.213 RESID 371 (K): -2.069 0.187 -0.641 -0.190 -0.022 -0.080 RESID 372 (Q): -1.930 0.075 -0.327 -0.323 -0.107 -0.479 RESID 373 (L): 0.422 0.203 -0.886 -0.293 0.198 -0.636 RESID 374 (L): -0.050 0.014 0.375 -0.364 0.004 -0.035 RESID 375 (V): -0.949 -0.151 0.971 0.183 0.305 -0.425 RESID 376 (A): 1.552 0.133 0.574 -0.998 -0.033 -0.676 RESID 377 (K): -0.897 0.211 -0.283 -1.284 0.238 0.164 RESID 378 (E): 1.895 0.073 -0.499 -0.474 0.462 0.063 RESID 379 (G): -0.293 ----- -0.628 -0.392 ----- 0.052 RESID 380 (A): -1.047 -0.354 1.027 -0.066 -0.321 -0.121 RESID 381 (E): 0.440 0.029 -0.371 0.116 -0.054 0.156 RESID 382 (K): -0.125 -0.101 0.239 0.232 -0.731 0.057 RESID 383 (I): -0.208 0.020 0.225 -0.934 -1.108 -0.761 RESID 384 (K): 4.056 -0.236 2.251 0.697 -2.217 0.016 RESID 385 (K): -0.740 -0.456 1.045 0.913 -2.053 -0.201 RESID 386 (K): 2.322 -0.460 -0.617 1.234 -0.883 -0.475 DATA CS_STAT_INFO N RMS: 1.485 ppm Count: 74 Average Difference: 0.197 +/- 1.482 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 79 Average Difference: -0.052 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 75 Average Difference: 0.067 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 78 Average Difference: 0.085 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 0.799 ppm Count: 77 Average Difference: 0.066 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 74 Average Difference: 0.100 +/- 0.340 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.546 -0.025 RESID -4 (S): CA 58.261 58.261 58.727 -0.466 RESID -4 (S): CB 64.002 64.002 62.335 1.667 RESID -3 (H): HA 4.717 4.717 4.543 0.174 RESID -3 (H): C 174.662 174.662 175.361 -0.699 RESID -3 (H): CA 56.091 56.091 57.432 -1.341 RESID -3 (H): CB 29.675 29.675 30.742 -1.067 RESID -2 (M): N 121.235 121.235 121.308 -0.073 RESID -2 (M): HA 4.462 4.462 4.492 -0.030 RESID -2 (M): C 175.834 175.834 174.708 1.126 RESID -2 (M): CA 55.717 55.717 54.272 1.446 RESID -2 (M): CB 32.983 32.983 32.140 0.843 RESID -2 (M): H 8.348 8.348 8.178 0.170 RESID -1 (A): N 124.911 124.911 127.357 -2.446 RESID -1 (A): HA 4.361 4.361 4.438 -0.077 RESID -1 (A): C 177.770 177.770 177.360 0.410 RESID -1 (A): CA 52.906 52.906 51.868 1.038 RESID -1 (A): CB 19.137 19.137 18.508 0.629 RESID -1 (A): H 8.329 8.329 8.499 -0.170 RESID 313 (R): N 121.917 121.917 122.387 -0.470 RESID 313 (R): HA 4.314 4.314 4.435 -0.121 RESID 313 (R): C 176.819 176.819 176.007 0.812 RESID 313 (R): CA 57.182 57.182 56.388 0.794 RESID 313 (R): CB 30.431 30.431 29.389 1.042 RESID 313 (R): H 8.258 8.258 8.124 0.134 RESID 314 (Q): N 119.974 119.974 116.595 3.379 RESID 314 (Q): HA 4.248 4.248 4.532 -0.284 RESID 314 (Q): C 176.361 176.361 176.103 0.258 RESID 314 (Q): CA 57.197 57.197 55.962 1.235 RESID 314 (Q): CB 29.056 29.056 28.857 0.199 RESID 314 (Q): H 8.187 8.187 7.833 0.354 RESID 315 (K): N 120.673 120.673 121.773 -1.100 RESID 315 (K): HA 4.212 4.212 4.162 0.050 RESID 315 (K): C 177.006 177.006 177.531 -0.525 RESID 315 (K): CA 57.392 57.392 57.905 -0.513 RESID 315 (K): CB 32.865 32.865 32.024 0.841 RESID 315 (K): H 8.038 8.038 8.101 -0.063 RESID 316 (Y): N 119.387 119.387 116.754 2.633 RESID 316 (Y): HA 4.561 4.561 4.467 0.094 RESID 316 (Y): C 176.683 176.683 177.035 -0.352 RESID 316 (Y): CA 58.656 58.656 58.145 0.511 RESID 316 (Y): CB 38.555 38.555 36.335 2.220 RESID 316 (Y): H 8.015 8.015 7.918 0.097 RESID 317 (A): N 123.397 123.397 122.213 1.184 RESID 317 (A): HA 4.270 4.270 3.778 0.492 RESID 317 (A): C 179.078 179.078 179.416 -0.338 RESID 317 (A): CA 54.082 54.082 55.039 -0.958 RESID 317 (A): CB 18.580 18.580 17.881 0.699 RESID 317 (A): H 8.289 8.289 7.747 0.542 RESID 318 (E): N 118.248 118.248 116.999 1.249 RESID 318 (E): HA 4.045 4.045 3.945 0.100 RESID 318 (E): C 178.246 178.246 178.712 -0.466 RESID 318 (E): CA 59.704 59.704 59.597 0.107 RESID 318 (E): CB 29.362 29.362 29.015 0.347 RESID 318 (E): H 8.518 8.518 8.035 0.483 RESID 319 (E): N 119.028 119.028 120.279 -1.251 RESID 319 (E): HA 4.146 4.146 4.065 0.081 RESID 319 (E): C 178.908 178.908 179.034 -0.126 RESID 319 (E): CA 59.230 59.230 59.381 -0.151 RESID 319 (E): CB 29.337 29.337 29.495 -0.158 RESID 319 (E): H 8.294 8.294 7.635 0.659 RESID 320 (E): N 119.863 119.863 119.392 0.471 RESID 320 (E): HA 4.114 4.114 4.136 -0.022 RESID 320 (E): C 178.467 178.467 179.441 -0.974 RESID 320 (E): CA 59.230 59.230 59.234 -0.004 RESID 320 (E): CB 29.334 29.334 29.381 -0.048 RESID 320 (E): H 8.129 8.129 8.705 -0.576 RESID 321 (L): N 119.201 119.201 118.068 1.133 RESID 321 (L): HA 4.180 4.180 4.144 0.036 RESID 321 (L): C 179.401 179.401 178.949 0.452 RESID 321 (L): CA 57.849 57.849 58.017 -0.168 RESID 321 (L): CB 41.682 41.682 40.601 1.081 RESID 321 (L): H 8.046 8.046 8.271 -0.225 RESID 322 (E): N 118.917 118.917 120.131 -1.214 RESID 322 (E): HA 4.127 4.127 3.863 0.264 RESID 322 (E): C 178.942 178.942 178.945 -0.003 RESID 322 (E): CA 59.319 59.319 59.761 -0.442 RESID 322 (E): CB 28.763 28.763 29.509 -0.747 RESID 322 (E): H 8.076 8.076 8.151 -0.075 RESID 323 (Q): N 118.136 118.136 118.129 0.007 RESID 323 (Q): HA 4.131 4.131 4.071 0.060 RESID 323 (Q): C 179.146 179.146 178.926 0.220 RESID 323 (Q): CA 59.052 59.052 58.517 0.535 RESID 323 (Q): CB 28.290 28.290 28.608 -0.318 RESID 323 (Q): H 7.837 7.837 8.096 -0.259 RESID 324 (V): N 121.469 121.469 120.631 0.838 RESID 324 (V): HA 3.694 3.694 3.726 -0.032 RESID 324 (V): C 177.431 177.431 177.498 -0.067 RESID 324 (V): CA 66.456 66.456 65.278 1.178 RESID 324 (V): CB 31.540 31.540 31.814 -0.275 RESID 324 (V): H 8.019 8.019 8.324 -0.305 RESID 325 (R): N 119.067 119.067 121.369 -2.302 RESID 325 (R): HA 3.869 3.869 3.859 0.010 RESID 325 (R): C 178.908 178.908 178.299 0.609 RESID 325 (R): CA 60.402 60.402 60.230 0.172 RESID 325 (R): CB 30.135 30.135 30.159 -0.024 RESID 325 (R): H 8.382 8.382 8.501 -0.119 RESID 326 (E): N 117.907 117.907 118.414 -0.507 RESID 326 (E): HA 4.167 4.167 4.165 0.002 RESID 326 (E): C 178.620 178.620 178.888 -0.268 RESID 326 (E): CA 59.052 59.052 58.881 0.171 RESID 326 (E): CB 29.176 29.176 29.182 -0.006 RESID 326 (E): H 8.086 8.086 8.125 -0.039 RESID 327 (A): N 123.254 123.254 123.238 0.016 RESID 327 (A): HA 4.164 4.164 4.071 0.093 RESID 327 (A): C 180.845 180.845 179.567 1.278 RESID 327 (A): CA 55.352 55.352 55.139 0.213 RESID 327 (A): CB 17.593 17.593 18.738 -1.145 RESID 327 (A): H 8.012 8.012 8.175 -0.163 RESID 328 (L): N 119.188 119.188 119.769 -0.581 RESID 328 (L): HA 4.194 4.194 4.168 0.026 RESID 328 (L): C 179.537 179.537 178.872 0.665 RESID 328 (L): CA 57.927 57.927 58.039 -0.112 RESID 328 (L): CB 41.590 41.590 41.888 -0.298 RESID 328 (L): H 8.547 8.547 8.618 -0.071 RESID 329 (R): N 120.052 120.052 119.071 0.981 RESID 329 (R): HA 4.197 4.197 4.496 -0.299 RESID 329 (R): C 179.435 179.435 178.980 0.455 RESID 329 (R): CA 59.445 59.445 58.277 1.168 RESID 329 (R): CB 30.075 30.075 29.431 0.644 RESID 329 (R): H 8.255 8.255 8.237 0.018 RESID 330 (K): N 119.711 119.711 120.964 -1.253 RESID 330 (K): HA 4.013 4.013 4.056 -0.043 RESID 330 (K): C 178.976 178.976 178.406 0.570 RESID 330 (K): CA 59.849 59.849 59.581 0.268 RESID 330 (K): CB 32.230 32.230 32.413 -0.183 RESID 330 (K): H 8.070 8.070 8.107 -0.037 RESID 331 (A): N 122.193 122.193 121.923 0.270 RESID 331 (A): HA 4.125 4.125 4.228 -0.103 RESID 331 (A): C 179.282 179.282 179.866 -0.584 RESID 331 (A): CA 54.961 54.961 55.002 -0.041 RESID 331 (A): CB 17.874 17.874 18.310 -0.436 RESID 331 (A): H 8.157 8.157 8.101 0.056 RESID 332 (E): N 117.825 117.825 118.858 -1.033 RESID 332 (E): HA 3.579 3.579 4.294 -0.715 RESID 332 (E): C 178.110 178.110 179.113 -1.003 RESID 332 (E): CA 59.676 59.676 60.191 -0.515 RESID 332 (E): CB 28.755 28.755 29.901 -1.146 RESID 332 (E): H 8.327 8.327 8.696 -0.369 RESID 333 (K): N 117.578 117.578 118.349 -0.771 RESID 333 (K): HA 4.062 4.062 4.398 -0.336 RESID 333 (K): C 179.622 179.622 179.234 0.388 RESID 333 (K): CA 58.316 58.316 59.370 -1.054 RESID 333 (K): CB 31.671 31.671 32.213 -0.542 RESID 333 (K): H 7.729 7.729 8.242 -0.513 RESID 334 (E): N 120.301 120.301 120.116 0.185 RESID 334 (E): HA 4.135 4.135 4.064 0.071 RESID 334 (E): C 179.078 179.078 178.658 0.420 RESID 334 (E): CA 58.874 58.874 58.872 0.002 RESID 334 (E): CB 28.957 28.957 29.413 -0.456 RESID 334 (E): H 7.926 7.926 8.212 -0.286 RESID 335 (L): N 120.877 120.877 123.438 -2.561 RESID 335 (L): HA 3.969 3.969 4.083 -0.114 RESID 335 (L): C 179.061 179.061 178.825 0.236 RESID 335 (L): CA 57.901 57.901 56.920 0.980 RESID 335 (L): CB 41.515 41.515 40.741 0.774 RESID 335 (L): H 8.181 8.181 8.195 -0.014 RESID 336 (E): N 117.199 117.199 117.609 -0.410 RESID 336 (E): HA 3.984 3.984 3.727 0.257 RESID 336 (E): C 178.263 178.263 178.069 0.194 RESID 336 (E): CA 58.625 58.625 59.048 -0.423 RESID 336 (E): CB 29.368 29.368 28.904 0.464 RESID 336 (E): H 8.139 8.139 8.187 -0.048 RESID 337 (S): N 112.635 112.635 113.844 -1.209 RESID 337 (S): HA 4.334 4.334 4.264 0.070 RESID 337 (S): C 174.747 174.747 176.669 -1.922 RESID 337 (S): CA 59.888 59.888 60.597 -0.709 RESID 337 (S): CB 63.634 63.634 63.498 0.136 RESID 337 (S): H 7.787 7.787 7.524 0.263 RESID 338 (H): N 118.553 118.553 120.934 -2.381 RESID 338 (H): HA 4.754 4.754 3.658 1.096 RESID 338 (H): C 174.730 174.730 177.477 -2.747 RESID 338 (H): CA 55.223 55.223 59.018 -3.795 RESID 338 (H): CB 28.533 28.533 29.352 -0.819 RESID 338 (H): H 7.829 7.829 8.419 -0.590 RESID 339 (S): N 115.449 115.449 115.076 0.373 RESID 339 (S): HA 4.341 4.341 3.670 0.671 RESID 339 (S): C 175.087 175.087 175.091 -0.004 RESID 339 (S): CA 60.223 60.223 61.001 -0.778 RESID 339 (S): CB 63.446 63.446 62.701 0.745 RESID 339 (S): H 7.968 7.968 8.227 -0.259 RESID 340 (S): N 115.492 115.492 114.955 0.537 RESID 340 (S): HA 4.422 4.422 4.418 0.004 RESID 340 (S): C 174.509 174.509 175.197 -0.688 RESID 340 (S): CA 59.193 59.193 59.850 -0.657 RESID 340 (S): CB 63.502 63.502 63.227 0.275 RESID 340 (S): H 8.130 8.130 7.552 0.578 RESID 341 (W): N 121.143 121.143 120.247 0.896 RESID 341 (W): HA 4.598 4.598 4.526 0.072 RESID 341 (W): C 175.444 175.444 176.660 -1.216 RESID 341 (W): CA 57.187 57.187 58.692 -1.505 RESID 341 (W): CB 29.442 29.442 29.631 -0.189 RESID 341 (W): H 7.940 7.940 8.067 -0.127 RESID 342 (Y): N 118.917 118.917 115.142 3.775 RESID 342 (Y): HA 4.574 4.574 4.906 -0.332 RESID 342 (Y): C 174.577 174.577 174.364 0.213 RESID 342 (Y): CA 57.251 57.251 54.885 2.366 RESID 342 (Y): CB 39.425 39.425 38.158 1.267 RESID 342 (Y): H 7.495 7.495 7.216 0.279 RESID 343 (A): N 125.090 125.090 122.740 2.350 RESID 343 (A): HA 4.552 4.552 4.771 -0.219 RESID 343 (A): CA 51.139 51.139 49.945 1.194 RESID 343 (A): CB 17.985 17.985 18.675 -0.690 RESID 343 (A): H 7.923 7.923 8.536 -0.613 RESID 344 (P): HA 4.296 4.296 4.444 -0.148 RESID 344 (P): C 178.280 178.280 177.811 0.469 RESID 344 (P): CA 65.382 65.382 64.391 0.991 RESID 344 (P): CB 31.493 31.493 31.983 -0.490 RESID 345 (E): N 117.313 117.313 119.413 -2.100 RESID 345 (E): HA 4.111 4.111 4.161 -0.050 RESID 345 (E): C 178.144 178.144 178.120 0.024 RESID 345 (E): CA 59.592 59.592 59.096 0.496 RESID 345 (E): CB 28.923 28.923 28.419 0.504 RESID 345 (E): H 8.810 8.810 8.926 -0.116 RESID 346 (A): N 121.742 121.742 122.470 -0.728 RESID 346 (A): HA 4.152 4.152 4.168 -0.016 RESID 346 (A): C 179.384 179.384 179.309 0.075 RESID 346 (A): CA 54.977 54.977 55.074 -0.097 RESID 346 (A): CB 18.480 18.480 18.206 0.274 RESID 346 (A): H 7.854 7.854 7.861 -0.007 RESID 347 (L): N 118.053 118.053 120.404 -2.351 RESID 347 (L): HA 3.829 3.829 4.267 -0.438 RESID 347 (L): C 178.654 178.654 178.980 -0.326 RESID 347 (L): CA 58.166 58.166 58.164 0.002 RESID 347 (L): CB 41.714 41.714 42.091 -0.377 RESID 347 (L): H 7.731 7.731 8.155 -0.424 RESID 348 (Q): N 118.359 118.359 118.786 -0.427 RESID 348 (Q): HA 4.026 4.026 3.972 0.054 RESID 348 (Q): C 178.586 178.586 178.680 -0.094 RESID 348 (Q): CA 59.631 59.631 59.697 -0.066 RESID 348 (Q): CB 28.347 28.347 28.591 -0.244 RESID 348 (Q): H 8.070 8.070 8.579 -0.509 RESID 349 (K): N 118.713 118.713 120.512 -1.799 RESID 349 (K): HA 4.130 4.130 4.063 0.067 RESID 349 (K): C 178.331 178.331 178.851 -0.520 RESID 349 (K): CA 59.113 59.113 59.645 -0.532 RESID 349 (K): CB 31.832 31.832 32.394 -0.562 RESID 349 (K): H 7.892 7.892 8.152 -0.260 RESID 350 (W): N 120.914 120.914 122.474 -1.560 RESID 350 (W): HA 4.265 4.265 4.287 -0.022 RESID 350 (W): C 179.095 179.095 178.290 0.805 RESID 350 (W): CA 61.446 61.446 61.123 0.322 RESID 350 (W): CB 29.068 29.068 29.462 -0.394 RESID 350 (W): H 8.231 8.231 8.607 -0.376 RESID 351 (L): N 120.893 120.893 121.006 -0.113 RESID 351 (L): HA 4.191 4.191 3.426 0.765 RESID 351 (L): C 178.484 178.484 179.124 -0.640 RESID 351 (L): CA 57.888 57.888 57.001 0.887 RESID 351 (L): CB 41.629 41.629 40.829 0.800 RESID 351 (L): H 8.763 8.763 8.925 -0.162 RESID 352 (Q): N 116.806 116.806 119.502 -2.696 RESID 352 (Q): HA 4.035 4.035 3.943 0.092 RESID 352 (Q): C 178.603 178.603 178.677 -0.074 RESID 352 (Q): CA 59.397 59.397 59.167 0.230 RESID 352 (Q): CB 28.288 28.288 28.724 -0.437 RESID 352 (Q): H 8.027 8.027 8.163 -0.136 RESID 353 (L): N 120.958 120.958 119.677 1.281 RESID 353 (L): HA 4.118 4.118 4.128 -0.010 RESID 353 (L): C 178.654 178.654 179.208 -0.554 RESID 353 (L): CA 58.294 58.294 58.144 0.150 RESID 353 (L): CB 42.009 42.009 41.128 0.881 RESID 353 (L): H 8.329 8.329 8.761 -0.432 RESID 354 (T): N 111.769 111.769 113.658 -1.889 RESID 354 (T): HA 3.629 3.629 3.848 -0.219 RESID 354 (T): C 176.038 176.038 176.437 -0.399 RESID 354 (T): CA 66.424 66.424 67.133 -0.709 RESID 354 (T): CB 68.479 68.479 68.145 0.334 RESID 354 (T): H 8.176 8.176 8.534 -0.358 RESID 355 (H): N 118.801 118.801 121.656 -2.855 RESID 355 (H): HA 4.431 4.431 4.166 0.265 RESID 355 (H): C 178.586 178.586 177.080 1.506 RESID 355 (H): CA 59.087 59.087 60.334 -1.247 RESID 355 (H): CB 27.969 27.969 30.197 -2.228 RESID 355 (H): H 8.091 8.091 8.312 -0.221 RESID 356 (E): N 119.019 119.019 120.111 -1.092 RESID 356 (E): HA 3.984 3.984 3.990 -0.006 RESID 356 (E): C 179.129 179.129 179.101 0.028 RESID 356 (E): CA 59.448 59.448 59.179 0.269 RESID 356 (E): CB 28.901 28.901 29.084 -0.183 RESID 356 (E): H 8.050 8.050 8.296 -0.246 RESID 357 (V): N 119.455 119.455 119.541 -0.086 RESID 357 (V): HA 3.591 3.591 3.626 -0.035 RESID 357 (V): C 177.516 177.516 177.663 -0.147 RESID 357 (V): CA 66.685 66.685 66.528 0.157 RESID 357 (V): CB 31.526 31.526 31.678 -0.152 RESID 357 (V): H 8.196 8.196 8.096 0.100 RESID 358 (E): N 119.514 119.514 121.198 -1.684 RESID 358 (E): HA 4.106 4.106 3.972 0.134 RESID 358 (E): C 178.263 178.263 178.541 -0.278 RESID 358 (E): CA 59.453 59.453 60.033 -0.580 RESID 358 (E): CB 29.347 29.347 29.502 -0.155 RESID 358 (E): H 8.002 8.002 8.015 -0.013 RESID 359 (V): N 118.478 118.478 119.394 -0.916 RESID 359 (V): HA 3.694 3.694 3.367 0.327 RESID 359 (V): C 177.040 177.040 178.312 -1.272 RESID 359 (V): CA 66.626 66.626 66.106 0.520 RESID 359 (V): CB 31.684 31.684 31.277 0.407 RESID 359 (V): H 8.071 8.071 8.150 -0.079 RESID 360 (Q): N 119.545 119.545 119.384 0.161 RESID 360 (Q): HA 4.205 4.205 3.987 0.218 RESID 360 (Q): C 178.331 178.331 178.583 -0.252 RESID 360 (Q): CA 58.545 58.545 58.602 -0.057 RESID 360 (Q): CB 28.031 28.031 28.238 -0.206 RESID 360 (Q): H 8.042 8.042 8.071 -0.029 RESID 361 (Y): N 120.168 120.168 119.886 0.282 RESID 361 (Y): HA 4.145 4.145 4.136 0.009 RESID 361 (Y): C 177.176 177.176 177.795 -0.619 RESID 361 (Y): CA 61.552 61.552 60.183 1.369 RESID 361 (Y): CB 38.384 38.384 37.076 1.308 RESID 361 (Y): H 8.710 8.710 8.505 0.205 RESID 362 (Y): N 118.639 118.639 121.380 -2.741 RESID 362 (Y): HA 4.028 4.028 3.924 0.104 RESID 362 (Y): C 177.686 177.686 177.368 0.318 RESID 362 (Y): CA 61.787 61.787 61.529 0.258 RESID 362 (Y): CB 37.755 37.755 38.107 -0.352 RESID 362 (Y): H 8.433 8.433 7.566 0.867 RESID 363 (N): N 117.878 117.878 117.391 0.487 RESID 363 (N): HA 4.398 4.398 4.125 0.273 RESID 363 (N): C 177.940 177.940 177.496 0.444 RESID 363 (N): CA 56.601 56.601 55.887 0.714 RESID 363 (N): CB 38.384 38.384 38.201 0.183 RESID 363 (N): H 8.311 8.311 8.328 -0.017 RESID 364 (I): N 121.461 121.461 120.406 1.055 RESID 364 (I): HA 3.774 3.774 3.588 0.186 RESID 364 (I): C 178.212 178.212 177.635 0.577 RESID 364 (I): CA 64.769 64.769 65.964 -1.195 RESID 364 (I): CB 37.884 37.884 37.924 -0.040 RESID 364 (I): H 8.189 8.189 8.578 -0.389 RESID 365 (K): N 120.817 120.817 119.266 1.551 RESID 365 (K): HA 3.913 3.913 4.012 -0.099 RESID 365 (K): C 179.401 179.401 178.949 0.452 RESID 365 (K): CA 59.156 59.156 59.385 -0.229 RESID 365 (K): CB 31.694 31.694 31.845 -0.151 RESID 365 (K): H 8.100 8.100 8.182 -0.082 RESID 366 (K): N 120.285 120.285 120.838 -0.553 RESID 366 (K): HA 3.956 3.956 3.879 0.077 RESID 366 (K): CA 59.319 59.319 59.180 0.139 RESID 366 (K): CB 32.315 32.315 31.605 0.710 RESID 366 (K): H 8.317 8.317 8.070 0.247 RESID 367 (Q): HA 4.130 4.130 3.991 0.139 RESID 367 (Q): C 178.586 178.586 178.795 -0.209 RESID 367 (Q): CA 58.629 58.629 58.404 0.225 RESID 367 (Q): CB 28.663 28.663 28.140 0.523 RESID 368 (N): N 117.903 117.903 119.270 -1.367 RESID 368 (N): HA 4.523 4.523 4.381 0.142 RESID 368 (N): C 177.125 177.125 177.612 -0.487 RESID 368 (N): CA 55.845 55.845 56.202 -0.357 RESID 368 (N): CB 38.525 38.525 37.869 0.656 RESID 368 (N): H 8.286 8.286 8.531 -0.245 RESID 369 (A): N 123.422 123.422 122.856 0.566 RESID 369 (A): HA 4.174 4.174 4.188 -0.014 RESID 369 (A): C 179.690 179.690 179.874 -0.184 RESID 369 (A): CA 55.001 55.001 55.403 -0.402 RESID 369 (A): CB 18.062 18.062 18.259 -0.197 RESID 369 (A): H 8.127 8.127 8.564 -0.437 RESID 370 (E): N 117.752 117.752 117.882 -0.130 RESID 370 (E): HA 4.035 4.035 3.988 0.047 RESID 370 (E): C 178.535 178.535 178.972 -0.437 RESID 370 (E): CA 59.314 59.314 59.246 0.068 RESID 370 (E): CB 29.254 29.254 29.500 -0.246 RESID 370 (E): H 8.267 8.267 8.130 0.137 RESID 371 (K): N 118.542 118.542 120.984 -2.442 RESID 371 (K): HA 4.094 4.094 3.937 0.157 RESID 371 (K): C 178.246 178.246 178.811 -0.565 RESID 371 (K): CA 59.319 59.319 59.719 -0.400 RESID 371 (K): CB 32.321 32.321 32.541 -0.220 RESID 371 (K): H 7.961 7.961 8.108 -0.147 RESID 372 (Q): N 116.974 116.974 118.641 -1.667 RESID 372 (Q): HA 4.078 4.078 4.080 -0.002 RESID 372 (Q): C 178.314 178.314 178.549 -0.235 RESID 372 (Q): CA 58.522 58.522 58.657 -0.135 RESID 372 (Q): CB 28.409 28.409 28.376 0.033 RESID 372 (Q): H 7.913 7.913 8.398 -0.485 RESID 373 (L): N 120.206 120.206 121.449 -1.243 RESID 373 (L): HA 4.135 4.135 3.932 0.203 RESID 373 (L): C 178.569 178.569 179.377 -0.808 RESID 373 (L): CA 57.501 57.501 57.643 -0.142 RESID 373 (L): CB 41.795 41.795 41.602 0.193 RESID 373 (L): H 7.940 7.940 8.453 -0.513 RESID 374 (L): N 119.726 119.726 119.673 0.053 RESID 374 (L): HA 4.085 4.085 4.073 0.012 RESID 374 (L): C 179.197 179.197 178.861 0.336 RESID 374 (L): CA 57.659 57.659 58.026 -0.367 RESID 374 (L): CB 41.743 41.743 41.695 0.048 RESID 374 (L): H 7.912 7.912 7.934 -0.022 RESID 375 (V): N 118.393 118.393 119.157 -0.764 RESID 375 (V): HA 3.840 3.840 3.802 0.038 RESID 375 (V): C 178.331 178.331 177.194 1.137 RESID 375 (V): CA 65.312 65.312 65.074 0.238 RESID 375 (V): CB 31.917 31.917 31.663 0.254 RESID 375 (V): H 7.951 7.951 8.358 -0.407 RESID 376 (A): N 123.662 123.662 121.842 1.820 RESID 376 (A): HA 4.227 4.227 4.113 0.114 RESID 376 (A): C 179.605 179.605 179.142 0.463 RESID 376 (A): CA 54.242 54.242 55.126 -0.884 RESID 376 (A): CB 18.281 18.281 18.314 -0.033 RESID 376 (A): H 7.987 7.987 8.398 -0.411 RESID 377 (K): N 119.027 119.027 119.862 -0.835 RESID 377 (K): HA 4.144 4.144 3.971 0.173 RESID 377 (K): C 178.314 178.314 178.527 -0.213 RESID 377 (K): CA 58.634 58.634 59.880 -1.246 RESID 377 (K): CB 32.704 32.704 32.528 0.176 RESID 377 (K): H 8.257 8.257 8.165 0.092 RESID 378 (E): N 119.232 119.232 117.849 1.383 RESID 378 (E): HA 4.139 4.139 4.216 -0.077 RESID 378 (E): C 178.637 178.637 179.079 -0.442 RESID 378 (E): CA 58.573 58.573 59.137 -0.564 RESID 378 (E): CB 29.501 29.501 28.988 0.513 RESID 378 (E): H 8.303 8.303 8.224 0.079 RESID 379 (G): N 107.435 107.435 107.960 -0.525 RESID 379 (G): C 175.189 175.189 175.795 -0.606 RESID 379 (G): CA 46.390 46.390 46.854 -0.464 RESID 379 (G): H 8.283 8.283 8.177 0.106 RESID 380 (A): N 123.157 123.157 125.079 -1.922 RESID 380 (A): HA 4.225 4.225 4.420 -0.195 RESID 380 (A): C 179.197 179.197 179.469 -0.272 RESID 380 (A): CA 54.058 54.058 54.507 -0.449 RESID 380 (A): CB 18.530 18.530 18.686 -0.155 RESID 380 (A): H 8.035 8.035 8.268 -0.233 RESID 381 (E): N 117.199 117.199 117.480 -0.281 RESID 381 (E): HA 4.176 4.176 4.123 0.053 RESID 381 (E): C 177.821 177.821 178.514 -0.693 RESID 381 (E): CA 58.066 58.066 58.237 -0.171 RESID 381 (E): CB 29.613 29.613 29.467 0.146 RESID 381 (E): H 8.147 8.147 7.908 0.239 RESID 382 (K): N 118.829 118.829 119.220 -0.391 RESID 382 (K): HA 4.192 4.192 4.161 0.031 RESID 382 (K): C 177.686 177.686 177.963 -0.277 RESID 382 (K): CA 58.066 58.066 58.389 -0.323 RESID 382 (K): CB 32.605 32.605 32.861 -0.256 RESID 382 (K): H 7.910 7.910 7.895 0.015 RESID 383 (I): N 117.650 117.650 117.154 0.496 RESID 383 (I): HA 4.087 4.087 3.995 0.092 RESID 383 (I): C 176.616 176.616 176.537 0.079 RESID 383 (I): CA 62.106 62.106 63.110 -1.004 RESID 383 (I): CB 38.325 38.325 38.945 -0.620 RESID 383 (I): H 7.627 7.627 8.371 -0.744 RESID 384 (K): N 122.040 122.040 114.687 7.353 RESID 384 (K): HA 4.263 4.263 4.414 -0.151 RESID 384 (K): C 176.565 176.565 174.471 2.094 RESID 384 (K): CA 56.919 56.919 55.903 1.016 RESID 384 (K): CB 32.800 32.800 34.423 -1.623 RESID 384 (K): H 7.880 7.880 7.737 0.143 RESID 385 (K): N 120.437 120.437 119.575 0.862 RESID 385 (K): HA 4.334 4.334 4.773 -0.439 RESID 385 (K): C 176.106 176.106 175.476 0.630 RESID 385 (K): CA 56.351 56.351 55.294 1.057 RESID 385 (K): CB 33.068 33.068 34.822 -1.754 RESID 385 (K): H 7.927 7.927 8.108 -0.181 RESID 386 (K): N 122.228 122.228 120.342 1.886 RESID 386 (K): HA 4.327 4.327 4.692 -0.365 RESID 386 (K): C 175.325 175.325 176.449 -1.124 RESID 386 (K): CA 56.646 56.646 55.514 1.132 RESID 386 (K): CB 33.002 33.002 33.171 -0.169 RESID 386 (K): H 8.085 8.085 8.577 -0.492 N HA C CA CB H RESID -3 (H): ----- 0.174 -0.699 -1.341 -1.067 ----- RESID -2 (M): -0.073 -0.030 1.126 1.446 0.843 0.170 RESID -1 (A): -2.446 -0.077 0.410 1.038 0.629 -0.170 RESID 313 (R): -0.470 -0.121 0.812 0.794 1.042 0.134 RESID 314 (Q): 3.379 -0.284 0.258 1.235 0.199 0.354 RESID 315 (K): -1.100 0.050 -0.525 -0.513 0.841 -0.063 RESID 316 (Y): 2.633 0.094 -0.352 0.511 2.220 0.097 RESID 317 (A): 1.184 0.492 -0.338 -0.958 0.699 0.542 RESID 318 (E): 1.249 0.100 -0.466 0.107 0.347 0.483 RESID 319 (E): -1.251 0.081 -0.126 -0.151 -0.158 0.659 RESID 320 (E): 0.471 -0.022 -0.974 -0.004 -0.048 -0.576 RESID 321 (L): 1.133 0.036 0.452 -0.168 1.081 -0.225 RESID 322 (E): -1.214 0.264 -0.003 -0.442 -0.747 -0.075 RESID 323 (Q): 0.007 0.060 0.220 0.535 -0.318 -0.259 RESID 324 (V): 0.838 -0.032 -0.067 1.178 -0.275 -0.305 RESID 325 (R): -2.302 0.010 0.609 0.172 -0.024 -0.119 RESID 326 (E): -0.507 0.002 -0.268 0.171 -0.006 -0.039 RESID 327 (A): 0.016 0.093 1.278 0.213 -1.145 -0.163 RESID 328 (L): -0.581 0.026 0.665 -0.112 -0.298 -0.071 RESID 329 (R): 0.981 -0.299 0.455 1.168 0.644 0.018 RESID 330 (K): -1.253 -0.043 0.570 0.268 -0.183 -0.037 RESID 331 (A): 0.270 -0.103 -0.584 -0.041 -0.436 0.056 RESID 332 (E): -1.033 -0.715 -1.003 -0.515 -1.146 -0.369 RESID 333 (K): -0.771 -0.336 0.388 -1.054 -0.542 -0.513 RESID 334 (E): 0.185 0.071 0.420 0.002 -0.456 -0.286 RESID 335 (L): -2.561 -0.114 0.236 0.980 0.774 -0.014 RESID 336 (E): -0.410 0.257 0.194 -0.423 0.464 -0.048 RESID 337 (S): -1.209 0.070 -1.922 -0.709 0.136 0.263 RESID 338 (H): -2.381 1.096 -2.747 -3.795 -0.819 -0.590 RESID 339 (S): 0.373 0.671 -0.004 -0.778 0.745 -0.259 RESID 340 (S): 0.537 0.004 -0.688 -0.657 0.275 0.578 RESID 341 (W): 0.896 0.072 -1.216 -1.505 -0.189 -0.127 RESID 342 (Y): 3.775 -0.332 0.213 2.366 1.267 0.279 RESID 343 (A): 2.350 -0.219 ----- 1.194 -0.690 -0.613 RESID 344 (P): ----- -0.148 0.469 0.991 -0.490 ----- RESID 345 (E): -2.100 -0.050 0.024 0.496 0.504 -0.116 RESID 346 (A): -0.728 -0.016 0.075 -0.097 0.274 -0.007 RESID 347 (L): -2.351 -0.438 -0.326 0.002 -0.377 -0.424 RESID 348 (Q): -0.427 0.054 -0.094 -0.066 -0.244 -0.509 RESID 349 (K): -1.799 0.067 -0.520 -0.532 -0.562 -0.260 RESID 350 (W): -1.560 -0.022 0.805 0.322 -0.394 -0.376 RESID 351 (L): -0.113 0.765 -0.640 0.887 0.800 -0.162 RESID 352 (Q): -2.696 0.092 -0.074 0.230 -0.437 -0.136 RESID 353 (L): 1.281 -0.010 -0.554 0.150 0.881 -0.432 RESID 354 (T): -1.889 -0.219 -0.399 -0.709 0.334 -0.358 RESID 355 (H): -2.855 0.265 1.506 -1.247 -2.228 -0.221 RESID 356 (E): -1.092 -0.006 0.028 0.269 -0.183 -0.246 RESID 357 (V): -0.086 -0.035 -0.147 0.157 -0.152 0.100 RESID 358 (E): -1.684 0.134 -0.278 -0.580 -0.155 -0.013 RESID 359 (V): -0.916 0.327 -1.272 0.520 0.407 -0.079 RESID 360 (Q): 0.161 0.218 -0.252 -0.057 -0.206 -0.029 RESID 361 (Y): 0.282 0.009 -0.619 1.369 1.308 0.205 RESID 362 (Y): -2.741 0.104 0.318 0.258 -0.352 0.867 RESID 363 (N): 0.487 0.273 0.444 0.714 0.183 -0.017 RESID 364 (I): 1.055 0.186 0.577 -1.195 -0.040 -0.389 RESID 365 (K): 1.551 -0.099 0.452 -0.229 -0.151 -0.082 RESID 366 (K): -0.553 0.077 ----- 0.139 0.710 0.247 RESID 367 (Q): ----- 0.139 -0.209 0.225 0.523 ----- RESID 368 (N): -1.367 0.142 -0.487 -0.357 0.656 -0.245 RESID 369 (A): 0.566 -0.014 -0.184 -0.402 -0.197 -0.437 RESID 370 (E): -0.130 0.047 -0.437 0.068 -0.246 0.137 RESID 371 (K): -2.442 0.157 -0.565 -0.400 -0.220 -0.147 RESID 372 (Q): -1.667 -0.002 -0.235 -0.135 0.033 -0.485 RESID 373 (L): -1.243 0.203 -0.808 -0.142 0.193 -0.513 RESID 374 (L): 0.053 0.012 0.336 -0.367 0.048 -0.022 RESID 375 (V): -0.764 0.038 1.137 0.238 0.254 -0.407 RESID 376 (A): 1.820 0.114 0.463 -0.884 -0.033 -0.411 RESID 377 (K): -0.835 0.173 -0.213 -1.246 0.176 0.092 RESID 378 (E): 1.383 -0.077 -0.442 -0.564 0.513 0.079 RESID 379 (G): -0.525 ----- -0.606 -0.464 ----- 0.106 RESID 380 (A): -1.922 -0.195 -0.272 -0.449 -0.155 -0.233 RESID 381 (E): -0.281 0.053 -0.693 -0.171 0.146 0.239 RESID 382 (K): -0.391 0.031 -0.277 -0.323 -0.256 0.015 RESID 383 (I): 0.496 0.092 0.079 -1.004 -0.620 -0.744 RESID 384 (K): 7.353 -0.151 2.094 1.016 -1.623 0.143 RESID 385 (K): 0.862 -0.439 0.630 1.057 -1.754 -0.181 RESID 386 (K): 1.886 -0.365 -1.124 1.132 -0.169 -0.492 DATA CS_STAT_INFO N RMS: 1.702 ppm Count: 74 Average Difference: 0.205 +/- 1.701 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 79 Average Difference: -0.039 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.735 ppm Count: 75 Average Difference: 0.080 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 78 Average Difference: 0.021 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 77 Average Difference: -0.026 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 74 Average Difference: 0.098 +/- 0.312 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.708 -0.187 RESID -4 (S): CA 58.261 58.261 58.472 -0.211 RESID -4 (S): CB 64.002 64.002 63.011 0.990 RESID -3 (H): HA 4.717 4.717 4.603 0.114 RESID -3 (H): C 174.662 174.662 175.633 -0.971 RESID -3 (H): CA 56.091 56.091 57.819 -1.728 RESID -3 (H): CB 29.675 29.675 31.229 -1.554 RESID -2 (M): N 121.235 121.235 118.712 2.523 RESID -2 (M): HA 4.462 4.462 4.715 -0.253 RESID -2 (M): C 175.834 175.834 174.766 1.068 RESID -2 (M): CA 55.717 55.717 54.684 1.033 RESID -2 (M): CB 32.983 32.983 31.285 1.698 RESID -2 (M): H 8.348 8.348 8.445 -0.097 RESID -1 (A): N 124.911 124.911 124.740 0.171 RESID -1 (A): HA 4.361 4.361 4.568 -0.207 RESID -1 (A): C 177.770 177.770 176.516 1.254 RESID -1 (A): CA 52.906 52.906 52.387 0.519 RESID -1 (A): CB 19.137 19.137 19.643 -0.506 RESID -1 (A): H 8.329 8.329 8.341 -0.012 RESID 313 (R): N 121.917 121.917 121.544 0.373 RESID 313 (R): HA 4.314 4.314 4.294 0.020 RESID 313 (R): C 176.819 176.819 177.467 -0.648 RESID 313 (R): CA 57.182 57.182 57.305 -0.123 RESID 313 (R): CB 30.431 30.431 30.711 -0.280 RESID 313 (R): H 8.258 8.258 8.077 0.181 RESID 314 (Q): N 119.974 119.974 118.076 1.898 RESID 314 (Q): HA 4.248 4.248 3.015 1.233 RESID 314 (Q): C 176.361 176.361 175.791 0.570 RESID 314 (Q): CA 57.197 57.197 55.465 1.732 RESID 314 (Q): CB 29.056 29.056 26.689 2.367 RESID 314 (Q): H 8.187 8.187 8.655 -0.468 RESID 315 (K): N 120.673 120.673 120.744 -0.071 RESID 315 (K): HA 4.212 4.212 3.976 0.236 RESID 315 (K): C 177.006 177.006 178.202 -1.196 RESID 315 (K): CA 57.392 57.392 58.318 -0.926 RESID 315 (K): CB 32.865 32.865 31.302 1.563 RESID 315 (K): H 8.038 8.038 7.747 0.291 RESID 316 (Y): N 119.387 119.387 117.641 1.746 RESID 316 (Y): HA 4.561 4.561 4.243 0.318 RESID 316 (Y): C 176.683 176.683 176.841 -0.158 RESID 316 (Y): CA 58.656 58.656 57.672 0.984 RESID 316 (Y): CB 38.555 38.555 36.524 2.031 RESID 316 (Y): H 8.015 8.015 7.196 0.819 RESID 317 (A): N 123.397 123.397 122.755 0.642 RESID 317 (A): HA 4.270 4.270 3.962 0.308 RESID 317 (A): C 179.078 179.078 179.302 -0.224 RESID 317 (A): CA 54.082 54.082 55.093 -1.011 RESID 317 (A): CB 18.580 18.580 18.000 0.581 RESID 317 (A): H 8.289 8.289 7.585 0.704 RESID 318 (E): N 118.248 118.248 117.974 0.274 RESID 318 (E): HA 4.045 4.045 3.898 0.147 RESID 318 (E): C 178.246 178.246 179.177 -0.931 RESID 318 (E): CA 59.704 59.704 59.834 -0.130 RESID 318 (E): CB 29.362 29.362 29.127 0.235 RESID 318 (E): H 8.518 8.518 7.880 0.638 RESID 319 (E): N 119.028 119.028 118.788 0.240 RESID 319 (E): HA 4.146 4.146 4.060 0.086 RESID 319 (E): C 178.908 178.908 179.170 -0.262 RESID 319 (E): CA 59.230 59.230 59.289 -0.059 RESID 319 (E): CB 29.337 29.337 29.060 0.277 RESID 319 (E): H 8.294 8.294 7.679 0.615 RESID 320 (E): N 119.863 119.863 119.291 0.572 RESID 320 (E): HA 4.114 4.114 4.089 0.025 RESID 320 (E): C 178.467 178.467 179.437 -0.970 RESID 320 (E): CA 59.230 59.230 59.326 -0.096 RESID 320 (E): CB 29.334 29.334 29.812 -0.478 RESID 320 (E): H 8.129 8.129 8.074 0.055 RESID 321 (L): N 119.201 119.201 118.251 0.950 RESID 321 (L): HA 4.180 4.180 4.037 0.143 RESID 321 (L): C 179.401 179.401 178.701 0.700 RESID 321 (L): CA 57.849 57.849 58.635 -0.785 RESID 321 (L): CB 41.682 41.682 40.919 0.763 RESID 321 (L): H 8.046 8.046 8.657 -0.611 RESID 322 (E): N 118.917 118.917 119.809 -0.892 RESID 322 (E): HA 4.127 4.127 3.898 0.229 RESID 322 (E): C 178.942 178.942 178.962 -0.020 RESID 322 (E): CA 59.319 59.319 59.649 -0.330 RESID 322 (E): CB 28.763 28.763 29.519 -0.756 RESID 322 (E): H 8.076 8.076 8.149 -0.073 RESID 323 (Q): N 118.136 118.136 118.743 -0.607 RESID 323 (Q): HA 4.131 4.131 4.069 0.062 RESID 323 (Q): C 179.146 179.146 178.873 0.273 RESID 323 (Q): CA 59.052 59.052 58.763 0.289 RESID 323 (Q): CB 28.290 28.290 28.953 -0.663 RESID 323 (Q): H 7.837 7.837 8.137 -0.300 RESID 324 (V): N 121.469 121.469 120.824 0.645 RESID 324 (V): HA 3.694 3.694 3.737 -0.043 RESID 324 (V): C 177.431 177.431 177.140 0.291 RESID 324 (V): CA 66.456 66.456 65.445 1.010 RESID 324 (V): CB 31.540 31.540 31.686 -0.145 RESID 324 (V): H 8.019 8.019 8.411 -0.392 RESID 325 (R): N 119.067 119.067 120.774 -1.707 RESID 325 (R): HA 3.869 3.869 3.933 -0.064 RESID 325 (R): C 178.908 178.908 178.175 0.733 RESID 325 (R): CA 60.402 60.402 59.688 0.714 RESID 325 (R): CB 30.135 30.135 29.748 0.387 RESID 325 (R): H 8.382 8.382 8.295 0.087 RESID 326 (E): N 117.907 117.907 118.570 -0.663 RESID 326 (E): HA 4.167 4.167 4.190 -0.023 RESID 326 (E): C 178.620 178.620 178.898 -0.278 RESID 326 (E): CA 59.052 59.052 58.821 0.231 RESID 326 (E): CB 29.176 29.176 29.236 -0.060 RESID 326 (E): H 8.086 8.086 8.183 -0.097 RESID 327 (A): N 123.254 123.254 123.190 0.064 RESID 327 (A): HA 4.164 4.164 4.049 0.115 RESID 327 (A): C 180.845 180.845 179.619 1.226 RESID 327 (A): CA 55.352 55.352 55.258 0.094 RESID 327 (A): CB 17.593 17.593 18.669 -1.076 RESID 327 (A): H 8.012 8.012 8.456 -0.444 RESID 328 (L): N 119.188 119.188 119.745 -0.557 RESID 328 (L): HA 4.194 4.194 4.184 0.010 RESID 328 (L): C 179.537 179.537 178.879 0.658 RESID 328 (L): CA 57.927 57.927 57.982 -0.055 RESID 328 (L): CB 41.590 41.590 41.827 -0.237 RESID 328 (L): H 8.547 8.547 8.472 0.075 RESID 329 (R): N 120.052 120.052 119.256 0.796 RESID 329 (R): HA 4.197 4.197 4.479 -0.282 RESID 329 (R): C 179.435 179.435 179.225 0.210 RESID 329 (R): CA 59.445 59.445 58.414 1.031 RESID 329 (R): CB 30.075 30.075 29.451 0.624 RESID 329 (R): H 8.255 8.255 8.106 0.149 RESID 330 (K): N 119.711 119.711 120.877 -1.166 RESID 330 (K): HA 4.013 4.013 4.085 -0.072 RESID 330 (K): C 178.976 178.976 178.671 0.305 RESID 330 (K): CA 59.849 59.849 59.610 0.239 RESID 330 (K): CB 32.230 32.230 32.363 -0.133 RESID 330 (K): H 8.070 8.070 8.232 -0.162 RESID 331 (A): N 122.193 122.193 122.329 -0.136 RESID 331 (A): HA 4.125 4.125 4.018 0.107 RESID 331 (A): C 179.282 179.282 179.882 -0.600 RESID 331 (A): CA 54.961 54.961 55.260 -0.299 RESID 331 (A): CB 17.874 17.874 18.034 -0.160 RESID 331 (A): H 8.157 8.157 8.252 -0.095 RESID 332 (E): N 117.825 117.825 118.654 -0.829 RESID 332 (E): HA 3.579 3.579 4.396 -0.817 RESID 332 (E): C 178.110 178.110 179.141 -1.031 RESID 332 (E): CA 59.676 59.676 60.181 -0.505 RESID 332 (E): CB 28.755 28.755 29.925 -1.170 RESID 332 (E): H 8.327 8.327 8.646 -0.319 RESID 333 (K): N 117.578 117.578 118.406 -0.828 RESID 333 (K): HA 4.062 4.062 4.467 -0.405 RESID 333 (K): C 179.622 179.622 179.377 0.245 RESID 333 (K): CA 58.316 58.316 58.997 -0.681 RESID 333 (K): CB 31.671 31.671 32.468 -0.797 RESID 333 (K): H 7.729 7.729 8.164 -0.435 RESID 334 (E): N 120.301 120.301 120.481 -0.180 RESID 334 (E): HA 4.135 4.135 4.128 0.007 RESID 334 (E): C 179.078 179.078 178.845 0.233 RESID 334 (E): CA 58.874 58.874 58.821 0.053 RESID 334 (E): CB 28.957 28.957 29.586 -0.629 RESID 334 (E): H 7.926 7.926 8.447 -0.521 RESID 335 (L): N 120.877 120.877 123.560 -2.683 RESID 335 (L): HA 3.969 3.969 3.886 0.083 RESID 335 (L): C 179.061 179.061 178.243 0.818 RESID 335 (L): CA 57.901 57.901 57.093 0.808 RESID 335 (L): CB 41.515 41.515 40.718 0.797 RESID 335 (L): H 8.181 8.181 8.227 -0.046 RESID 336 (E): N 117.199 117.199 117.247 -0.048 RESID 336 (E): HA 3.984 3.984 3.829 0.155 RESID 336 (E): C 178.263 178.263 178.808 -0.545 RESID 336 (E): CA 58.625 58.625 58.846 -0.221 RESID 336 (E): CB 29.368 29.368 28.858 0.510 RESID 336 (E): H 8.139 8.139 8.308 -0.169 RESID 337 (S): N 112.635 112.635 115.276 -2.641 RESID 337 (S): HA 4.334 4.334 4.311 0.023 RESID 337 (S): C 174.747 174.747 177.028 -2.281 RESID 337 (S): CA 59.888 59.888 60.464 -0.576 RESID 337 (S): CB 63.634 63.634 63.416 0.218 RESID 337 (S): H 7.787 7.787 7.710 0.077 RESID 338 (H): N 118.553 118.553 120.906 -2.353 RESID 338 (H): HA 4.754 4.754 4.133 0.621 RESID 338 (H): C 174.730 174.730 177.674 -2.944 RESID 338 (H): CA 55.223 55.223 59.251 -4.028 RESID 338 (H): CB 28.533 28.533 29.519 -0.986 RESID 338 (H): H 7.829 7.829 8.502 -0.673 RESID 339 (S): N 115.449 115.449 114.494 0.955 RESID 339 (S): HA 4.341 4.341 3.751 0.590 RESID 339 (S): C 175.087 175.087 175.568 -0.481 RESID 339 (S): CA 60.223 60.223 60.919 -0.696 RESID 339 (S): CB 63.446 63.446 62.783 0.663 RESID 339 (S): H 7.968 7.968 8.307 -0.339 RESID 340 (S): N 115.492 115.492 115.122 0.370 RESID 340 (S): HA 4.422 4.422 4.368 0.054 RESID 340 (S): C 174.509 174.509 174.810 -0.301 RESID 340 (S): CA 59.193 59.193 60.046 -0.853 RESID 340 (S): CB 63.502 63.502 63.050 0.452 RESID 340 (S): H 8.130 8.130 7.588 0.542 RESID 341 (W): N 121.143 121.143 120.996 0.147 RESID 341 (W): HA 4.598 4.598 4.554 0.044 RESID 341 (W): C 175.444 175.444 176.844 -1.400 RESID 341 (W): CA 57.187 57.187 58.855 -1.668 RESID 341 (W): CB 29.442 29.442 30.167 -0.725 RESID 341 (W): H 7.940 7.940 7.665 0.275 RESID 342 (Y): N 118.917 118.917 116.031 2.886 RESID 342 (Y): HA 4.574 4.574 4.721 -0.147 RESID 342 (Y): C 174.577 174.577 175.286 -0.709 RESID 342 (Y): CA 57.251 57.251 55.659 1.592 RESID 342 (Y): CB 39.425 39.425 38.167 1.258 RESID 342 (Y): H 7.495 7.495 7.292 0.203 RESID 343 (A): N 125.090 125.090 123.329 1.761 RESID 343 (A): HA 4.552 4.552 4.541 0.011 RESID 343 (A): CA 51.139 51.139 51.085 0.054 RESID 343 (A): CB 17.985 17.985 18.113 -0.128 RESID 343 (A): H 7.923 7.923 8.528 -0.606 RESID 344 (P): HA 4.296 4.296 4.373 -0.077 RESID 344 (P): C 178.280 178.280 178.005 0.275 RESID 344 (P): CA 65.382 65.382 64.599 0.783 RESID 344 (P): CB 31.493 31.493 32.081 -0.588 RESID 345 (E): N 117.313 117.313 119.131 -1.818 RESID 345 (E): HA 4.111 4.111 4.172 -0.061 RESID 345 (E): C 178.144 178.144 178.224 -0.080 RESID 345 (E): CA 59.592 59.592 59.134 0.458 RESID 345 (E): CB 28.923 28.923 28.474 0.449 RESID 345 (E): H 8.810 8.810 8.995 -0.185 RESID 346 (A): N 121.742 121.742 122.464 -0.722 RESID 346 (A): HA 4.152 4.152 4.205 -0.053 RESID 346 (A): C 179.384 179.384 179.524 -0.140 RESID 346 (A): CA 54.977 54.977 54.934 0.043 RESID 346 (A): CB 18.480 18.480 18.282 0.198 RESID 346 (A): H 7.854 7.854 7.827 0.027 RESID 347 (L): N 118.053 118.053 121.088 -3.035 RESID 347 (L): HA 3.829 3.829 4.239 -0.410 RESID 347 (L): C 178.654 178.654 178.401 0.253 RESID 347 (L): CA 58.166 58.166 58.447 -0.281 RESID 347 (L): CB 41.714 41.714 42.038 -0.323 RESID 347 (L): H 7.731 7.731 8.020 -0.289 RESID 348 (Q): N 118.359 118.359 118.984 -0.625 RESID 348 (Q): HA 4.026 4.026 3.978 0.048 RESID 348 (Q): C 178.586 178.586 178.332 0.254 RESID 348 (Q): CA 59.631 59.631 59.666 -0.035 RESID 348 (Q): CB 28.347 28.347 28.639 -0.292 RESID 348 (Q): H 8.070 8.070 8.719 -0.649 RESID 349 (K): N 118.713 118.713 120.249 -1.536 RESID 349 (K): HA 4.130 4.130 4.030 0.100 RESID 349 (K): C 178.331 178.331 178.508 -0.177 RESID 349 (K): CA 59.113 59.113 59.608 -0.495 RESID 349 (K): CB 31.832 31.832 32.318 -0.485 RESID 349 (K): H 7.892 7.892 8.075 -0.183 RESID 350 (W): N 120.914 120.914 122.197 -1.283 RESID 350 (W): HA 4.265 4.265 4.300 -0.035 RESID 350 (W): C 179.095 179.095 178.361 0.734 RESID 350 (W): CA 61.446 61.446 60.967 0.479 RESID 350 (W): CB 29.068 29.068 29.379 -0.311 RESID 350 (W): H 8.231 8.231 8.357 -0.126 RESID 351 (L): N 120.893 120.893 120.985 -0.092 RESID 351 (L): HA 4.191 4.191 3.320 0.871 RESID 351 (L): C 178.484 178.484 179.086 -0.602 RESID 351 (L): CA 57.888 57.888 56.869 1.019 RESID 351 (L): CB 41.629 41.629 40.730 0.899 RESID 351 (L): H 8.763 8.763 8.907 -0.144 RESID 352 (Q): N 116.806 116.806 119.245 -2.439 RESID 352 (Q): HA 4.035 4.035 3.991 0.044 RESID 352 (Q): C 178.603 178.603 178.770 -0.167 RESID 352 (Q): CA 59.397 59.397 59.180 0.217 RESID 352 (Q): CB 28.288 28.288 28.696 -0.408 RESID 352 (Q): H 8.027 8.027 8.024 0.003 RESID 353 (L): N 120.958 120.958 119.528 1.430 RESID 353 (L): HA 4.118 4.118 4.129 -0.011 RESID 353 (L): C 178.654 178.654 179.200 -0.546 RESID 353 (L): CA 58.294 58.294 58.035 0.259 RESID 353 (L): CB 42.009 42.009 41.181 0.828 RESID 353 (L): H 8.329 8.329 8.511 -0.182 RESID 354 (T): N 111.769 111.769 113.775 -2.006 RESID 354 (T): HA 3.629 3.629 3.870 -0.241 RESID 354 (T): C 176.038 176.038 176.893 -0.855 RESID 354 (T): CA 66.424 66.424 67.131 -0.707 RESID 354 (T): CB 68.479 68.479 68.260 0.219 RESID 354 (T): H 8.176 8.176 8.449 -0.273 RESID 355 (H): N 118.801 118.801 121.209 -2.408 RESID 355 (H): HA 4.431 4.431 4.376 0.055 RESID 355 (H): C 178.586 178.586 177.190 1.396 RESID 355 (H): CA 59.087 59.087 59.399 -0.312 RESID 355 (H): CB 27.969 27.969 29.944 -1.975 RESID 355 (H): H 8.091 8.091 8.259 -0.168 RESID 356 (E): N 119.019 119.019 120.498 -1.479 RESID 356 (E): HA 3.984 3.984 3.960 0.024 RESID 356 (E): C 179.129 179.129 178.940 0.189 RESID 356 (E): CA 59.448 59.448 59.446 0.002 RESID 356 (E): CB 28.901 28.901 28.987 -0.086 RESID 356 (E): H 8.050 8.050 8.071 -0.021 RESID 357 (V): N 119.455 119.455 119.586 -0.131 RESID 357 (V): HA 3.591 3.591 3.650 -0.059 RESID 357 (V): C 177.516 177.516 177.700 -0.184 RESID 357 (V): CA 66.685 66.685 66.634 0.051 RESID 357 (V): CB 31.526 31.526 31.697 -0.171 RESID 357 (V): H 8.196 8.196 8.097 0.099 RESID 358 (E): N 119.514 119.514 121.442 -1.928 RESID 358 (E): HA 4.106 4.106 4.258 -0.152 RESID 358 (E): C 178.263 178.263 178.853 -0.590 RESID 358 (E): CA 59.453 59.453 60.251 -0.798 RESID 358 (E): CB 29.347 29.347 29.644 -0.297 RESID 358 (E): H 8.002 8.002 7.979 0.023 RESID 359 (V): N 118.478 118.478 120.048 -1.570 RESID 359 (V): HA 3.694 3.694 3.484 0.210 RESID 359 (V): C 177.040 177.040 178.455 -1.415 RESID 359 (V): CA 66.626 66.626 66.516 0.110 RESID 359 (V): CB 31.684 31.684 31.203 0.481 RESID 359 (V): H 8.071 8.071 8.107 -0.036 RESID 360 (Q): N 119.545 119.545 119.672 -0.127 RESID 360 (Q): HA 4.205 4.205 3.974 0.231 RESID 360 (Q): C 178.331 178.331 178.566 -0.235 RESID 360 (Q): CA 58.545 58.545 58.803 -0.258 RESID 360 (Q): CB 28.031 28.031 28.257 -0.226 RESID 360 (Q): H 8.042 8.042 8.451 -0.409 RESID 361 (Y): N 120.168 120.168 120.708 -0.540 RESID 361 (Y): HA 4.145 4.145 4.107 0.038 RESID 361 (Y): C 177.176 177.176 177.585 -0.409 RESID 361 (Y): CA 61.552 61.552 60.635 0.917 RESID 361 (Y): CB 38.384 38.384 37.410 0.974 RESID 361 (Y): H 8.710 8.710 8.607 0.103 RESID 362 (Y): N 118.639 118.639 121.049 -2.410 RESID 362 (Y): HA 4.028 4.028 3.514 0.514 RESID 362 (Y): C 177.686 177.686 177.471 0.215 RESID 362 (Y): CA 61.787 61.787 61.219 0.568 RESID 362 (Y): CB 37.755 37.755 38.007 -0.252 RESID 362 (Y): H 8.433 8.433 7.828 0.605 RESID 363 (N): N 117.878 117.878 117.361 0.517 RESID 363 (N): HA 4.398 4.398 4.095 0.303 RESID 363 (N): C 177.940 177.940 177.464 0.476 RESID 363 (N): CA 56.601 56.601 56.586 0.015 RESID 363 (N): CB 38.384 38.384 38.701 -0.317 RESID 363 (N): H 8.311 8.311 8.235 0.076 RESID 364 (I): N 121.461 121.461 120.472 0.989 RESID 364 (I): HA 3.774 3.774 3.662 0.112 RESID 364 (I): C 178.212 178.212 177.551 0.661 RESID 364 (I): CA 64.769 64.769 65.577 -0.808 RESID 364 (I): CB 37.884 37.884 37.954 -0.070 RESID 364 (I): H 8.189 8.189 8.299 -0.110 RESID 365 (K): N 120.817 120.817 119.705 1.112 RESID 365 (K): HA 3.913 3.913 3.990 -0.077 RESID 365 (K): C 179.401 179.401 178.878 0.523 RESID 365 (K): CA 59.156 59.156 59.541 -0.385 RESID 365 (K): CB 31.694 31.694 31.827 -0.133 RESID 365 (K): H 8.100 8.100 8.492 -0.392 RESID 366 (K): N 120.285 120.285 120.373 -0.088 RESID 366 (K): HA 3.956 3.956 3.810 0.146 RESID 366 (K): CA 59.319 59.319 59.157 0.162 RESID 366 (K): CB 32.315 32.315 31.576 0.739 RESID 366 (K): H 8.317 8.317 7.951 0.366 RESID 367 (Q): HA 4.130 4.130 3.907 0.223 RESID 367 (Q): C 178.586 178.586 178.353 0.233 RESID 367 (Q): CA 58.629 58.629 59.217 -0.587 RESID 367 (Q): CB 28.663 28.663 28.586 0.077 RESID 368 (N): N 117.903 117.903 118.794 -0.891 RESID 368 (N): HA 4.523 4.523 4.353 0.170 RESID 368 (N): C 177.125 177.125 177.707 -0.582 RESID 368 (N): CA 55.845 55.845 56.211 -0.366 RESID 368 (N): CB 38.525 38.525 37.859 0.666 RESID 368 (N): H 8.286 8.286 8.504 -0.218 RESID 369 (A): N 123.422 123.422 122.708 0.714 RESID 369 (A): HA 4.174 4.174 4.094 0.080 RESID 369 (A): C 179.690 179.690 179.882 -0.192 RESID 369 (A): CA 55.001 55.001 55.310 -0.309 RESID 369 (A): CB 18.062 18.062 18.325 -0.263 RESID 369 (A): H 8.127 8.127 8.473 -0.346 RESID 370 (E): N 117.752 117.752 118.403 -0.651 RESID 370 (E): HA 4.035 4.035 3.955 0.080 RESID 370 (E): C 178.535 178.535 178.966 -0.431 RESID 370 (E): CA 59.314 59.314 59.443 -0.129 RESID 370 (E): CB 29.254 29.254 29.542 -0.288 RESID 370 (E): H 8.267 8.267 8.232 0.035 RESID 371 (K): N 118.542 118.542 120.635 -2.093 RESID 371 (K): HA 4.094 4.094 3.947 0.147 RESID 371 (K): C 178.246 178.246 178.833 -0.587 RESID 371 (K): CA 59.319 59.319 59.680 -0.361 RESID 371 (K): CB 32.321 32.321 32.586 -0.265 RESID 371 (K): H 7.961 7.961 8.335 -0.374 RESID 372 (Q): N 116.974 116.974 118.932 -1.958 RESID 372 (Q): HA 4.078 4.078 4.038 0.040 RESID 372 (Q): C 178.314 178.314 178.491 -0.177 RESID 372 (Q): CA 58.522 58.522 58.662 -0.140 RESID 372 (Q): CB 28.409 28.409 28.274 0.135 RESID 372 (Q): H 7.913 7.913 8.282 -0.369 RESID 373 (L): N 120.206 120.206 121.106 -0.900 RESID 373 (L): HA 4.135 4.135 3.925 0.210 RESID 373 (L): C 178.569 178.569 179.425 -0.856 RESID 373 (L): CA 57.501 57.501 57.605 -0.104 RESID 373 (L): CB 41.795 41.795 41.631 0.164 RESID 373 (L): H 7.940 7.940 8.302 -0.362 RESID 374 (L): N 119.726 119.726 119.769 -0.043 RESID 374 (L): HA 4.085 4.085 4.057 0.028 RESID 374 (L): C 179.197 179.197 178.431 0.766 RESID 374 (L): CA 57.659 57.659 57.889 -0.230 RESID 374 (L): CB 41.743 41.743 41.630 0.113 RESID 374 (L): H 7.912 7.912 7.921 -0.009 RESID 375 (V): N 118.393 118.393 119.556 -1.163 RESID 375 (V): HA 3.840 3.840 3.649 0.191 RESID 375 (V): C 178.331 178.331 177.212 1.119 RESID 375 (V): CA 65.312 65.312 66.056 -0.744 RESID 375 (V): CB 31.917 31.917 31.585 0.332 RESID 375 (V): H 7.951 7.951 8.375 -0.424 RESID 376 (A): N 123.662 123.662 121.167 2.495 RESID 376 (A): HA 4.227 4.227 4.096 0.131 RESID 376 (A): C 179.605 179.605 179.311 0.294 RESID 376 (A): CA 54.242 54.242 55.027 -0.785 RESID 376 (A): CB 18.281 18.281 18.241 0.040 RESID 376 (A): H 7.987 7.987 8.341 -0.354 RESID 377 (K): N 119.027 119.027 119.827 -0.800 RESID 377 (K): HA 4.144 4.144 3.972 0.172 RESID 377 (K): C 178.314 178.314 178.717 -0.403 RESID 377 (K): CA 58.634 58.634 59.712 -1.078 RESID 377 (K): CB 32.704 32.704 32.371 0.333 RESID 377 (K): H 8.257 8.257 8.075 0.182 RESID 378 (E): N 119.232 119.232 118.347 0.885 RESID 378 (E): HA 4.139 4.139 4.018 0.121 RESID 378 (E): C 178.637 178.637 179.234 -0.597 RESID 378 (E): CA 58.573 58.573 59.289 -0.716 RESID 378 (E): CB 29.501 29.501 29.276 0.225 RESID 378 (E): H 8.303 8.303 8.153 0.150 RESID 379 (G): N 107.435 107.435 106.831 0.604 RESID 379 (G): C 175.189 175.189 175.831 -0.642 RESID 379 (G): CA 46.390 46.390 46.977 -0.587 RESID 379 (G): H 8.283 8.283 8.554 -0.271 RESID 380 (A): N 123.157 123.157 124.263 -1.106 RESID 380 (A): HA 4.225 4.225 4.646 -0.421 RESID 380 (A): C 179.197 179.197 178.304 0.893 RESID 380 (A): CA 54.058 54.058 54.118 -0.060 RESID 380 (A): CB 18.530 18.530 18.812 -0.282 RESID 380 (A): H 8.035 8.035 7.866 0.169 RESID 381 (E): N 117.199 117.199 117.035 0.164 RESID 381 (E): HA 4.176 4.176 4.129 0.047 RESID 381 (E): C 177.821 177.821 178.438 -0.617 RESID 381 (E): CA 58.066 58.066 58.096 -0.030 RESID 381 (E): CB 29.613 29.613 29.620 -0.007 RESID 381 (E): H 8.147 8.147 8.063 0.084 RESID 382 (K): N 118.829 118.829 118.858 -0.029 RESID 382 (K): HA 4.192 4.192 4.231 -0.039 RESID 382 (K): C 177.686 177.686 178.028 -0.342 RESID 382 (K): CA 58.066 58.066 57.996 0.070 RESID 382 (K): CB 32.605 32.605 33.094 -0.489 RESID 382 (K): H 7.910 7.910 7.848 0.062 RESID 383 (I): N 117.650 117.650 117.894 -0.244 RESID 383 (I): HA 4.087 4.087 4.013 0.074 RESID 383 (I): C 176.616 176.616 176.322 0.294 RESID 383 (I): CA 62.106 62.106 62.977 -0.871 RESID 383 (I): CB 38.325 38.325 39.088 -0.763 RESID 383 (I): H 7.627 7.627 8.332 -0.705 RESID 384 (K): N 122.040 122.040 117.038 5.002 RESID 384 (K): HA 4.263 4.263 4.549 -0.286 RESID 384 (K): C 176.565 176.565 174.150 2.415 RESID 384 (K): CA 56.919 56.919 55.911 1.008 RESID 384 (K): CB 32.800 32.800 34.624 -1.824 RESID 384 (K): H 7.880 7.880 7.729 0.151 RESID 385 (K): N 120.437 120.437 119.669 0.768 RESID 385 (K): HA 4.334 4.334 4.820 -0.486 RESID 385 (K): C 176.106 176.106 175.170 0.936 RESID 385 (K): CA 56.351 56.351 55.433 0.918 RESID 385 (K): CB 33.068 33.068 35.429 -2.361 RESID 385 (K): H 7.927 7.927 8.340 -0.413 RESID 386 (K): N 122.228 122.228 119.546 2.682 RESID 386 (K): HA 4.327 4.327 4.822 -0.495 RESID 386 (K): C 175.325 175.325 175.899 -0.574 RESID 386 (K): CA 56.646 56.646 55.130 1.516 RESID 386 (K): CB 33.002 33.002 34.352 -1.350 RESID 386 (K): H 8.085 8.085 8.911 -0.826 N HA C CA CB H RESID -3 (H): ----- 0.114 -0.971 -1.728 -1.554 ----- RESID -2 (M): 2.523 -0.253 1.068 1.033 1.698 -0.097 RESID -1 (A): 0.171 -0.207 1.254 0.519 -0.506 -0.012 RESID 313 (R): 0.373 0.020 -0.648 -0.123 -0.280 0.181 RESID 314 (Q): 1.898 1.233 0.570 1.732 2.367 -0.468 RESID 315 (K): -0.071 0.236 -1.196 -0.926 1.563 0.291 RESID 316 (Y): 1.746 0.318 -0.158 0.984 2.031 0.819 RESID 317 (A): 0.642 0.308 -0.224 -1.011 0.581 0.704 RESID 318 (E): 0.274 0.147 -0.931 -0.130 0.235 0.638 RESID 319 (E): 0.240 0.086 -0.262 -0.059 0.277 0.615 RESID 320 (E): 0.572 0.025 -0.970 -0.096 -0.478 0.055 RESID 321 (L): 0.950 0.143 0.700 -0.785 0.763 -0.611 RESID 322 (E): -0.892 0.229 -0.020 -0.330 -0.756 -0.073 RESID 323 (Q): -0.607 0.062 0.273 0.289 -0.663 -0.300 RESID 324 (V): 0.645 -0.043 0.291 1.010 -0.145 -0.392 RESID 325 (R): -1.707 -0.064 0.733 0.714 0.387 0.087 RESID 326 (E): -0.663 -0.023 -0.278 0.231 -0.060 -0.097 RESID 327 (A): 0.064 0.115 1.226 0.094 -1.076 -0.444 RESID 328 (L): -0.557 0.010 0.658 -0.055 -0.237 0.075 RESID 329 (R): 0.796 -0.282 0.210 1.031 0.624 0.149 RESID 330 (K): -1.166 -0.072 0.305 0.239 -0.133 -0.162 RESID 331 (A): -0.136 0.107 -0.600 -0.299 -0.160 -0.095 RESID 332 (E): -0.829 -0.817 -1.031 -0.505 -1.170 -0.319 RESID 333 (K): -0.828 -0.405 0.245 -0.681 -0.797 -0.435 RESID 334 (E): -0.180 0.007 0.233 0.053 -0.629 -0.521 RESID 335 (L): -2.683 0.083 0.818 0.808 0.797 -0.046 RESID 336 (E): -0.048 0.155 -0.545 -0.221 0.510 -0.169 RESID 337 (S): -2.641 0.023 -2.281 -0.576 0.218 0.077 RESID 338 (H): -2.353 0.621 -2.944 -4.028 -0.986 -0.673 RESID 339 (S): 0.955 0.590 -0.481 -0.696 0.663 -0.339 RESID 340 (S): 0.370 0.054 -0.301 -0.853 0.452 0.542 RESID 341 (W): 0.147 0.044 -1.400 -1.668 -0.725 0.275 RESID 342 (Y): 2.886 -0.147 -0.709 1.592 1.258 0.203 RESID 343 (A): 1.761 0.011 ----- 0.054 -0.128 -0.606 RESID 344 (P): ----- -0.077 0.275 0.783 -0.588 ----- RESID 345 (E): -1.818 -0.061 -0.080 0.458 0.449 -0.185 RESID 346 (A): -0.722 -0.053 -0.140 0.043 0.198 0.027 RESID 347 (L): -3.035 -0.410 0.253 -0.281 -0.323 -0.289 RESID 348 (Q): -0.625 0.048 0.254 -0.035 -0.292 -0.649 RESID 349 (K): -1.536 0.100 -0.177 -0.495 -0.485 -0.183 RESID 350 (W): -1.283 -0.035 0.734 0.479 -0.311 -0.126 RESID 351 (L): -0.092 0.871 -0.602 1.019 0.899 -0.144 RESID 352 (Q): -2.439 0.044 -0.167 0.217 -0.408 0.003 RESID 353 (L): 1.430 -0.011 -0.546 0.259 0.828 -0.182 RESID 354 (T): -2.006 -0.241 -0.855 -0.707 0.219 -0.273 RESID 355 (H): -2.408 0.055 1.396 -0.312 -1.975 -0.168 RESID 356 (E): -1.479 0.024 0.189 0.002 -0.086 -0.021 RESID 357 (V): -0.131 -0.059 -0.184 0.051 -0.171 0.099 RESID 358 (E): -1.928 -0.152 -0.590 -0.798 -0.297 0.023 RESID 359 (V): -1.570 0.210 -1.415 0.110 0.481 -0.036 RESID 360 (Q): -0.127 0.231 -0.235 -0.258 -0.226 -0.409 RESID 361 (Y): -0.540 0.038 -0.409 0.917 0.974 0.103 RESID 362 (Y): -2.410 0.514 0.215 0.568 -0.252 0.605 RESID 363 (N): 0.517 0.303 0.476 0.015 -0.317 0.076 RESID 364 (I): 0.989 0.112 0.661 -0.808 -0.070 -0.110 RESID 365 (K): 1.112 -0.077 0.523 -0.385 -0.133 -0.392 RESID 366 (K): -0.088 0.146 ----- 0.162 0.739 0.366 RESID 367 (Q): ----- 0.223 0.233 -0.587 0.077 ----- RESID 368 (N): -0.891 0.170 -0.582 -0.366 0.666 -0.218 RESID 369 (A): 0.714 0.080 -0.192 -0.309 -0.263 -0.346 RESID 370 (E): -0.651 0.080 -0.431 -0.129 -0.288 0.035 RESID 371 (K): -2.093 0.147 -0.587 -0.361 -0.265 -0.374 RESID 372 (Q): -1.958 0.040 -0.177 -0.140 0.135 -0.369 RESID 373 (L): -0.900 0.210 -0.856 -0.104 0.164 -0.362 RESID 374 (L): -0.043 0.028 0.766 -0.230 0.113 -0.009 RESID 375 (V): -1.163 0.191 1.119 -0.744 0.332 -0.424 RESID 376 (A): 2.495 0.131 0.294 -0.785 0.040 -0.354 RESID 377 (K): -0.800 0.172 -0.403 -1.078 0.333 0.182 RESID 378 (E): 0.885 0.121 -0.597 -0.716 0.225 0.150 RESID 379 (G): 0.604 ----- -0.642 -0.587 ----- -0.271 RESID 380 (A): -1.106 -0.421 0.893 -0.060 -0.282 0.169 RESID 381 (E): 0.164 0.047 -0.617 -0.030 -0.007 0.084 RESID 382 (K): -0.029 -0.039 -0.342 0.070 -0.489 0.062 RESID 383 (I): -0.244 0.074 0.294 -0.871 -0.763 -0.705 RESID 384 (K): 5.002 -0.286 2.415 1.008 -1.824 0.151 RESID 385 (K): 0.768 -0.486 0.936 0.918 -2.361 -0.413 RESID 386 (K): 2.682 -0.495 -0.574 1.516 -1.350 -0.826 DATA CS_STAT_INFO N RMS: 1.481 ppm Count: 74 Average Difference: 0.204 +/- 1.477 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 79 Average Difference: -0.054 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 75 Average Difference: 0.091 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.825 ppm Count: 78 Average Difference: 0.092 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 77 Average Difference: 0.026 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 74 Average Difference: 0.093 +/- 0.342 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.907 -0.386 RESID -4 (S): CA 58.261 58.261 57.451 0.810 RESID -4 (S): CB 64.002 64.002 65.267 -1.265 RESID -3 (H): HA 4.717 4.717 4.733 -0.016 RESID -3 (H): C 174.662 174.662 174.569 0.093 RESID -3 (H): CA 56.091 56.091 56.544 -0.452 RESID -3 (H): CB 29.675 29.675 30.462 -0.787 RESID -2 (M): N 121.235 121.235 119.173 2.062 RESID -2 (M): HA 4.462 4.462 5.033 -0.571 RESID -2 (M): C 175.834 175.834 174.097 1.737 RESID -2 (M): CA 55.717 55.717 54.525 1.192 RESID -2 (M): CB 32.983 32.983 35.941 -2.958 RESID -2 (M): H 8.348 8.348 7.785 0.563 RESID -1 (A): N 124.911 124.911 125.333 -0.422 RESID -1 (A): HA 4.361 4.361 4.788 -0.427 RESID -1 (A): C 177.770 177.770 176.472 1.298 RESID -1 (A): CA 52.906 52.906 51.237 1.669 RESID -1 (A): CB 19.137 19.137 20.163 -1.026 RESID -1 (A): H 8.329 8.329 8.424 -0.095 RESID 313 (R): N 121.917 121.917 122.736 -0.819 RESID 313 (R): HA 4.314 4.314 4.176 0.138 RESID 313 (R): C 176.819 176.819 177.385 -0.566 RESID 313 (R): CA 57.182 57.182 57.929 -0.747 RESID 313 (R): CB 30.431 30.431 29.425 1.006 RESID 313 (R): H 8.258 8.258 8.034 0.224 RESID 314 (Q): N 119.974 119.974 118.509 1.465 RESID 314 (Q): HA 4.248 4.248 4.433 -0.185 RESID 314 (Q): C 176.361 176.361 176.580 -0.219 RESID 314 (Q): CA 57.197 57.197 56.184 1.013 RESID 314 (Q): CB 29.056 29.056 27.660 1.396 RESID 314 (Q): H 8.187 8.187 8.204 -0.017 RESID 315 (K): N 120.673 120.673 120.862 -0.189 RESID 315 (K): HA 4.212 4.212 4.102 0.110 RESID 315 (K): C 177.006 177.006 177.473 -0.467 RESID 315 (K): CA 57.392 57.392 58.109 -0.717 RESID 315 (K): CB 32.865 32.865 31.404 1.461 RESID 315 (K): H 8.038 8.038 7.840 0.198 RESID 316 (Y): N 119.387 119.387 117.442 1.945 RESID 316 (Y): HA 4.561 4.561 4.128 0.433 RESID 316 (Y): C 176.683 176.683 176.739 -0.056 RESID 316 (Y): CA 58.656 58.656 58.854 -0.198 RESID 316 (Y): CB 38.555 38.555 36.626 1.929 RESID 316 (Y): H 8.015 8.015 7.491 0.524 RESID 317 (A): N 123.397 123.397 122.351 1.046 RESID 317 (A): HA 4.270 4.270 3.761 0.509 RESID 317 (A): C 179.078 179.078 179.261 -0.183 RESID 317 (A): CA 54.082 54.082 55.222 -1.140 RESID 317 (A): CB 18.580 18.580 17.766 0.814 RESID 317 (A): H 8.289 8.289 7.310 0.979 RESID 318 (E): N 118.248 118.248 116.882 1.366 RESID 318 (E): HA 4.045 4.045 3.935 0.110 RESID 318 (E): C 178.246 178.246 178.619 -0.373 RESID 318 (E): CA 59.704 59.704 59.399 0.305 RESID 318 (E): CB 29.362 29.362 29.027 0.334 RESID 318 (E): H 8.518 8.518 8.005 0.513 RESID 319 (E): N 119.028 119.028 121.117 -2.089 RESID 319 (E): HA 4.146 4.146 4.060 0.086 RESID 319 (E): C 178.908 178.908 178.842 0.066 RESID 319 (E): CA 59.230 59.230 59.277 -0.047 RESID 319 (E): CB 29.337 29.337 29.607 -0.270 RESID 319 (E): H 8.294 8.294 7.577 0.717 RESID 320 (E): N 119.863 119.863 119.178 0.685 RESID 320 (E): HA 4.114 4.114 4.118 -0.004 RESID 320 (E): C 178.467 178.467 179.508 -1.041 RESID 320 (E): CA 59.230 59.230 59.355 -0.125 RESID 320 (E): CB 29.334 29.334 29.527 -0.193 RESID 320 (E): H 8.129 8.129 8.689 -0.560 RESID 321 (L): N 119.201 119.201 117.967 1.234 RESID 321 (L): HA 4.180 4.180 4.155 0.025 RESID 321 (L): C 179.401 179.401 178.885 0.516 RESID 321 (L): CA 57.849 57.849 58.213 -0.364 RESID 321 (L): CB 41.682 41.682 40.748 0.934 RESID 321 (L): H 8.046 8.046 8.267 -0.221 RESID 322 (E): N 118.917 118.917 120.183 -1.266 RESID 322 (E): HA 4.127 4.127 3.882 0.245 RESID 322 (E): C 178.942 178.942 178.958 -0.016 RESID 322 (E): CA 59.319 59.319 59.721 -0.402 RESID 322 (E): CB 28.763 28.763 29.524 -0.761 RESID 322 (E): H 8.076 8.076 8.124 -0.048 RESID 323 (Q): N 118.136 118.136 118.080 0.056 RESID 323 (Q): HA 4.131 4.131 4.115 0.016 RESID 323 (Q): C 179.146 179.146 178.848 0.298 RESID 323 (Q): CA 59.052 59.052 58.353 0.698 RESID 323 (Q): CB 28.290 28.290 28.573 -0.283 RESID 323 (Q): H 7.837 7.837 8.301 -0.464 RESID 324 (V): N 121.469 121.469 121.439 0.030 RESID 324 (V): HA 3.694 3.694 3.743 -0.049 RESID 324 (V): C 177.431 177.431 177.531 -0.100 RESID 324 (V): CA 66.456 66.456 65.424 1.032 RESID 324 (V): CB 31.540 31.540 31.798 -0.258 RESID 324 (V): H 8.019 8.019 8.318 -0.299 RESID 325 (R): N 119.067 119.067 121.373 -2.306 RESID 325 (R): HA 3.869 3.869 3.910 -0.041 RESID 325 (R): C 178.908 178.908 178.259 0.649 RESID 325 (R): CA 60.402 60.402 59.636 0.766 RESID 325 (R): CB 30.135 30.135 29.942 0.193 RESID 325 (R): H 8.382 8.382 8.460 -0.078 RESID 326 (E): N 117.907 117.907 118.751 -0.844 RESID 326 (E): HA 4.167 4.167 4.175 -0.008 RESID 326 (E): C 178.620 178.620 178.948 -0.328 RESID 326 (E): CA 59.052 59.052 58.883 0.169 RESID 326 (E): CB 29.176 29.176 29.244 -0.067 RESID 326 (E): H 8.086 8.086 8.150 -0.064 RESID 327 (A): N 123.254 123.254 122.613 0.641 RESID 327 (A): HA 4.164 4.164 4.153 0.011 RESID 327 (A): C 180.845 180.845 179.722 1.123 RESID 327 (A): CA 55.352 55.352 54.977 0.375 RESID 327 (A): CB 17.593 17.593 18.535 -0.942 RESID 327 (A): H 8.012 8.012 8.583 -0.571 RESID 328 (L): N 119.188 119.188 119.497 -0.309 RESID 328 (L): HA 4.194 4.194 4.238 -0.044 RESID 328 (L): C 179.537 179.537 178.868 0.669 RESID 328 (L): CA 57.927 57.927 57.806 0.121 RESID 328 (L): CB 41.590 41.590 41.891 -0.301 RESID 328 (L): H 8.547 8.547 8.286 0.261 RESID 329 (R): N 120.052 120.052 119.396 0.656 RESID 329 (R): HA 4.197 4.197 4.462 -0.265 RESID 329 (R): C 179.435 179.435 178.902 0.533 RESID 329 (R): CA 59.445 59.445 58.399 1.046 RESID 329 (R): CB 30.075 30.075 29.285 0.790 RESID 329 (R): H 8.255 8.255 8.170 0.085 RESID 330 (K): N 119.711 119.711 120.747 -1.036 RESID 330 (K): HA 4.013 4.013 4.118 -0.105 RESID 330 (K): C 178.976 178.976 178.423 0.553 RESID 330 (K): CA 59.849 59.849 58.966 0.883 RESID 330 (K): CB 32.230 32.230 31.896 0.334 RESID 330 (K): H 8.070 8.070 8.028 0.042 RESID 331 (A): N 122.193 122.193 121.650 0.543 RESID 331 (A): HA 4.125 4.125 4.075 0.050 RESID 331 (A): C 179.282 179.282 179.978 -0.696 RESID 331 (A): CA 54.961 54.961 55.302 -0.341 RESID 331 (A): CB 17.874 17.874 18.132 -0.258 RESID 331 (A): H 8.157 8.157 8.172 -0.015 RESID 332 (E): N 117.825 117.825 118.986 -1.161 RESID 332 (E): HA 3.579 3.579 4.419 -0.840 RESID 332 (E): C 178.110 178.110 178.994 -0.884 RESID 332 (E): CA 59.676 59.676 59.891 -0.214 RESID 332 (E): CB 28.755 28.755 29.827 -1.072 RESID 332 (E): H 8.327 8.327 8.627 -0.300 RESID 333 (K): N 117.578 117.578 119.689 -2.111 RESID 333 (K): HA 4.062 4.062 4.188 -0.126 RESID 333 (K): C 179.622 179.622 179.042 0.580 RESID 333 (K): CA 58.316 58.316 58.979 -0.663 RESID 333 (K): CB 31.671 31.671 32.339 -0.668 RESID 333 (K): H 7.729 7.729 8.055 -0.326 RESID 334 (E): N 120.301 120.301 119.752 0.549 RESID 334 (E): HA 4.135 4.135 3.947 0.188 RESID 334 (E): C 179.078 179.078 178.887 0.191 RESID 334 (E): CA 58.874 58.874 58.890 -0.016 RESID 334 (E): CB 28.957 28.957 29.467 -0.510 RESID 334 (E): H 7.926 7.926 8.213 -0.287 RESID 335 (L): N 120.877 120.877 123.713 -2.836 RESID 335 (L): HA 3.969 3.969 4.107 -0.138 RESID 335 (L): C 179.061 179.061 178.222 0.839 RESID 335 (L): CA 57.901 57.901 57.196 0.705 RESID 335 (L): CB 41.515 41.515 40.874 0.641 RESID 335 (L): H 8.181 8.181 8.340 -0.159 RESID 336 (E): N 117.199 117.199 117.273 -0.074 RESID 336 (E): HA 3.984 3.984 3.822 0.162 RESID 336 (E): C 178.263 178.263 179.200 -0.937 RESID 336 (E): CA 58.625 58.625 58.447 0.178 RESID 336 (E): CB 29.368 29.368 28.786 0.582 RESID 336 (E): H 8.139 8.139 8.072 0.067 RESID 337 (S): N 112.635 112.635 116.361 -3.726 RESID 337 (S): HA 4.334 4.334 4.190 0.144 RESID 337 (S): C 174.747 174.747 176.774 -2.027 RESID 337 (S): CA 59.888 59.888 61.032 -1.144 RESID 337 (S): CB 63.634 63.634 63.142 0.492 RESID 337 (S): H 7.787 7.787 7.786 0.001 RESID 338 (H): N 118.553 118.553 121.344 -2.791 RESID 338 (H): HA 4.754 4.754 4.417 0.337 RESID 338 (H): C 174.730 174.730 177.771 -3.041 RESID 338 (H): CA 55.223 55.223 59.331 -4.108 RESID 338 (H): CB 28.533 28.533 29.937 -1.404 RESID 338 (H): H 7.829 7.829 8.492 -0.663 RESID 339 (S): N 115.449 115.449 115.889 -0.440 RESID 339 (S): HA 4.341 4.341 3.102 1.239 RESID 339 (S): C 175.087 175.087 176.093 -1.006 RESID 339 (S): CA 60.223 60.223 61.033 -0.810 RESID 339 (S): CB 63.446 63.446 62.431 1.014 RESID 339 (S): H 7.968 7.968 8.633 -0.665 RESID 340 (S): N 115.492 115.492 116.375 -0.883 RESID 340 (S): HA 4.422 4.422 4.264 0.158 RESID 340 (S): C 174.509 174.509 174.611 -0.102 RESID 340 (S): CA 59.193 59.193 59.676 -0.483 RESID 340 (S): CB 63.502 63.502 62.456 1.046 RESID 340 (S): H 8.130 8.130 7.499 0.631 RESID 341 (W): N 121.143 121.143 120.114 1.029 RESID 341 (W): HA 4.598 4.598 4.643 -0.045 RESID 341 (W): C 175.444 175.444 176.044 -0.600 RESID 341 (W): CA 57.187 57.187 58.300 -1.113 RESID 341 (W): CB 29.442 29.442 30.248 -0.806 RESID 341 (W): H 7.940 7.940 7.884 0.056 RESID 342 (Y): N 118.917 118.917 115.534 3.383 RESID 342 (Y): HA 4.574 4.574 4.866 -0.292 RESID 342 (Y): C 174.577 174.577 175.066 -0.489 RESID 342 (Y): CA 57.251 57.251 54.856 2.394 RESID 342 (Y): CB 39.425 39.425 38.556 0.869 RESID 342 (Y): H 7.495 7.495 7.140 0.355 RESID 343 (A): N 125.090 125.090 123.407 1.683 RESID 343 (A): HA 4.552 4.552 4.683 -0.131 RESID 343 (A): CA 51.139 51.139 50.636 0.503 RESID 343 (A): CB 17.985 17.985 18.241 -0.255 RESID 343 (A): H 7.923 7.923 8.656 -0.733 RESID 344 (P): HA 4.296 4.296 4.344 -0.048 RESID 344 (P): C 178.280 178.280 177.936 0.344 RESID 344 (P): CA 65.382 65.382 64.417 0.965 RESID 344 (P): CB 31.493 31.493 31.978 -0.485 RESID 345 (E): N 117.313 117.313 119.404 -2.091 RESID 345 (E): HA 4.111 4.111 4.143 -0.032 RESID 345 (E): C 178.144 178.144 178.258 -0.114 RESID 345 (E): CA 59.592 59.592 59.166 0.426 RESID 345 (E): CB 28.923 28.923 28.406 0.517 RESID 345 (E): H 8.810 8.810 8.970 -0.160 RESID 346 (A): N 121.742 121.742 122.344 -0.602 RESID 346 (A): HA 4.152 4.152 4.227 -0.075 RESID 346 (A): C 179.384 179.384 179.456 -0.072 RESID 346 (A): CA 54.977 54.977 55.040 -0.063 RESID 346 (A): CB 18.480 18.480 18.350 0.130 RESID 346 (A): H 7.854 7.854 7.988 -0.134 RESID 347 (L): N 118.053 118.053 120.541 -2.488 RESID 347 (L): HA 3.829 3.829 4.278 -0.449 RESID 347 (L): C 178.654 178.654 178.567 0.087 RESID 347 (L): CA 58.166 58.166 58.135 0.032 RESID 347 (L): CB 41.714 41.714 42.222 -0.508 RESID 347 (L): H 7.731 7.731 8.086 -0.355 RESID 348 (Q): N 118.359 118.359 118.665 -0.306 RESID 348 (Q): HA 4.026 4.026 3.995 0.031 RESID 348 (Q): C 178.586 178.586 178.702 -0.116 RESID 348 (Q): CA 59.631 59.631 58.952 0.679 RESID 348 (Q): CB 28.347 28.347 28.022 0.325 RESID 348 (Q): H 8.070 8.070 8.668 -0.598 RESID 349 (K): N 118.713 118.713 120.568 -1.855 RESID 349 (K): HA 4.130 4.130 4.041 0.089 RESID 349 (K): C 178.331 178.331 178.571 -0.240 RESID 349 (K): CA 59.113 59.113 59.566 -0.453 RESID 349 (K): CB 31.832 31.832 32.526 -0.694 RESID 349 (K): H 7.892 7.892 8.088 -0.196 RESID 350 (W): N 120.914 120.914 122.116 -1.202 RESID 350 (W): HA 4.265 4.265 4.309 -0.044 RESID 350 (W): C 179.095 179.095 178.505 0.590 RESID 350 (W): CA 61.446 61.446 61.120 0.326 RESID 350 (W): CB 29.068 29.068 29.388 -0.320 RESID 350 (W): H 8.231 8.231 8.430 -0.199 RESID 351 (L): N 120.893 120.893 120.503 0.390 RESID 351 (L): HA 4.191 4.191 3.378 0.813 RESID 351 (L): C 178.484 178.484 179.254 -0.770 RESID 351 (L): CA 57.888 57.888 57.091 0.797 RESID 351 (L): CB 41.629 41.629 40.642 0.987 RESID 351 (L): H 8.763 8.763 8.936 -0.173 RESID 352 (Q): N 116.806 116.806 119.214 -2.408 RESID 352 (Q): HA 4.035 4.035 4.123 -0.088 RESID 352 (Q): C 178.603 178.603 178.766 -0.163 RESID 352 (Q): CA 59.397 59.397 58.339 1.058 RESID 352 (Q): CB 28.288 28.288 28.318 -0.030 RESID 352 (Q): H 8.027 8.027 8.156 -0.129 RESID 353 (L): N 120.958 120.958 120.153 0.805 RESID 353 (L): HA 4.118 4.118 4.141 -0.023 RESID 353 (L): C 178.654 178.654 178.911 -0.257 RESID 353 (L): CA 58.294 58.294 58.033 0.261 RESID 353 (L): CB 42.009 42.009 41.342 0.667 RESID 353 (L): H 8.329 8.329 8.709 -0.380 RESID 354 (T): N 111.769 111.769 113.013 -1.244 RESID 354 (T): HA 3.629 3.629 3.809 -0.180 RESID 354 (T): C 176.038 176.038 176.249 -0.211 RESID 354 (T): CA 66.424 66.424 66.751 -0.327 RESID 354 (T): CB 68.479 68.479 68.532 -0.053 RESID 354 (T): H 8.176 8.176 8.457 -0.281 RESID 355 (H): N 118.801 118.801 121.395 -2.594 RESID 355 (H): HA 4.431 4.431 4.179 0.252 RESID 355 (H): C 178.586 178.586 177.126 1.460 RESID 355 (H): CA 59.087 59.087 59.900 -0.813 RESID 355 (H): CB 27.969 27.969 30.160 -2.191 RESID 355 (H): H 8.091 8.091 8.199 -0.108 RESID 356 (E): N 119.019 119.019 120.541 -1.522 RESID 356 (E): HA 3.984 3.984 3.911 0.073 RESID 356 (E): C 179.129 179.129 179.115 0.014 RESID 356 (E): CA 59.448 59.448 59.376 0.073 RESID 356 (E): CB 28.901 28.901 29.084 -0.183 RESID 356 (E): H 8.050 8.050 8.465 -0.415 RESID 357 (V): N 119.455 119.455 119.397 0.058 RESID 357 (V): HA 3.591 3.591 3.663 -0.072 RESID 357 (V): C 177.516 177.516 177.836 -0.320 RESID 357 (V): CA 66.685 66.685 66.559 0.126 RESID 357 (V): CB 31.526 31.526 31.720 -0.194 RESID 357 (V): H 8.196 8.196 8.090 0.106 RESID 358 (E): N 119.514 119.514 121.160 -1.646 RESID 358 (E): HA 4.106 4.106 4.307 -0.201 RESID 358 (E): C 178.263 178.263 179.031 -0.768 RESID 358 (E): CA 59.453 59.453 60.210 -0.757 RESID 358 (E): CB 29.347 29.347 29.738 -0.391 RESID 358 (E): H 8.002 8.002 8.002 -0.000 RESID 359 (V): N 118.478 118.478 118.607 -0.129 RESID 359 (V): HA 3.694 3.694 3.512 0.182 RESID 359 (V): C 177.040 177.040 178.158 -1.118 RESID 359 (V): CA 66.626 66.626 66.068 0.558 RESID 359 (V): CB 31.684 31.684 30.560 1.124 RESID 359 (V): H 8.071 8.071 8.309 -0.238 RESID 360 (Q): N 119.545 119.545 119.998 -0.453 RESID 360 (Q): HA 4.205 4.205 4.001 0.204 RESID 360 (Q): C 178.331 178.331 178.621 -0.290 RESID 360 (Q): CA 58.545 58.545 58.672 -0.127 RESID 360 (Q): CB 28.031 28.031 28.263 -0.232 RESID 360 (Q): H 8.042 8.042 8.276 -0.234 RESID 361 (Y): N 120.168 120.168 120.784 -0.616 RESID 361 (Y): HA 4.145 4.145 4.091 0.054 RESID 361 (Y): C 177.176 177.176 177.620 -0.444 RESID 361 (Y): CA 61.552 61.552 60.838 0.714 RESID 361 (Y): CB 38.384 38.384 37.365 1.019 RESID 361 (Y): H 8.710 8.710 8.669 0.041 RESID 362 (Y): N 118.639 118.639 120.621 -1.982 RESID 362 (Y): HA 4.028 4.028 3.437 0.591 RESID 362 (Y): C 177.686 177.686 177.359 0.327 RESID 362 (Y): CA 61.787 61.787 61.367 0.420 RESID 362 (Y): CB 37.755 37.755 37.916 -0.161 RESID 362 (Y): H 8.433 8.433 7.565 0.868 RESID 363 (N): N 117.878 117.878 117.682 0.196 RESID 363 (N): HA 4.398 4.398 4.165 0.233 RESID 363 (N): C 177.940 177.940 177.705 0.235 RESID 363 (N): CA 56.601 56.601 55.874 0.727 RESID 363 (N): CB 38.384 38.384 38.087 0.297 RESID 363 (N): H 8.311 8.311 8.208 0.103 RESID 364 (I): N 121.461 121.461 120.329 1.132 RESID 364 (I): HA 3.774 3.774 3.627 0.147 RESID 364 (I): C 178.212 178.212 177.944 0.268 RESID 364 (I): CA 64.769 64.769 65.602 -0.833 RESID 364 (I): CB 37.884 37.884 37.987 -0.103 RESID 364 (I): H 8.189 8.189 8.452 -0.263 RESID 365 (K): N 120.817 120.817 119.324 1.493 RESID 365 (K): HA 3.913 3.913 4.016 -0.103 RESID 365 (K): C 179.401 179.401 178.938 0.463 RESID 365 (K): CA 59.156 59.156 59.372 -0.216 RESID 365 (K): CB 31.694 31.694 31.885 -0.191 RESID 365 (K): H 8.100 8.100 8.272 -0.172 RESID 366 (K): N 120.285 120.285 120.748 -0.463 RESID 366 (K): HA 3.956 3.956 3.865 0.091 RESID 366 (K): CA 59.319 59.319 59.456 -0.137 RESID 366 (K): CB 32.315 32.315 31.500 0.815 RESID 366 (K): H 8.317 8.317 8.154 0.163 RESID 367 (Q): HA 4.130 4.130 3.849 0.281 RESID 367 (Q): C 178.586 178.586 177.931 0.655 RESID 367 (Q): CA 58.629 58.629 59.657 -1.028 RESID 367 (Q): CB 28.663 28.663 28.682 -0.019 RESID 368 (N): N 117.903 117.903 118.421 -0.518 RESID 368 (N): HA 4.523 4.523 4.385 0.138 RESID 368 (N): C 177.125 177.125 177.200 -0.075 RESID 368 (N): CA 55.845 55.845 56.004 -0.159 RESID 368 (N): CB 38.525 38.525 38.164 0.361 RESID 368 (N): H 8.286 8.286 8.307 -0.021 RESID 369 (A): N 123.422 123.422 122.689 0.733 RESID 369 (A): HA 4.174 4.174 4.004 0.170 RESID 369 (A): C 179.690 179.690 180.041 -0.351 RESID 369 (A): CA 55.001 55.001 55.382 -0.381 RESID 369 (A): CB 18.062 18.062 18.117 -0.055 RESID 369 (A): H 8.127 8.127 8.527 -0.400 RESID 370 (E): N 117.752 117.752 118.199 -0.447 RESID 370 (E): HA 4.035 4.035 3.979 0.056 RESID 370 (E): C 178.535 178.535 179.410 -0.875 RESID 370 (E): CA 59.314 59.314 59.210 0.104 RESID 370 (E): CB 29.254 29.254 29.202 0.052 RESID 370 (E): H 8.267 8.267 8.277 -0.010 RESID 371 (K): N 118.542 118.542 120.018 -1.476 RESID 371 (K): HA 4.094 4.094 3.932 0.162 RESID 371 (K): C 178.246 178.246 179.107 -0.861 RESID 371 (K): CA 59.319 59.319 59.776 -0.457 RESID 371 (K): CB 32.321 32.321 32.422 -0.102 RESID 371 (K): H 7.961 7.961 8.195 -0.234 RESID 372 (Q): N 116.974 116.974 118.974 -2.000 RESID 372 (Q): HA 4.078 4.078 4.110 -0.032 RESID 372 (Q): C 178.314 178.314 178.618 -0.304 RESID 372 (Q): CA 58.522 58.522 58.621 -0.099 RESID 372 (Q): CB 28.409 28.409 28.335 0.074 RESID 372 (Q): H 7.913 7.913 8.532 -0.619 RESID 373 (L): N 120.206 120.206 121.671 -1.465 RESID 373 (L): HA 4.135 4.135 3.972 0.163 RESID 373 (L): C 178.569 178.569 179.333 -0.764 RESID 373 (L): CA 57.501 57.501 57.677 -0.176 RESID 373 (L): CB 41.795 41.795 41.720 0.075 RESID 373 (L): H 7.940 7.940 8.449 -0.509 RESID 374 (L): N 119.726 119.726 120.546 -0.820 RESID 374 (L): HA 4.085 4.085 4.091 -0.006 RESID 374 (L): C 179.197 179.197 178.195 1.002 RESID 374 (L): CA 57.659 57.659 57.874 -0.215 RESID 374 (L): CB 41.743 41.743 41.851 -0.108 RESID 374 (L): H 7.912 7.912 7.931 -0.019 RESID 375 (V): N 118.393 118.393 118.824 -0.431 RESID 375 (V): HA 3.840 3.840 3.612 0.228 RESID 375 (V): C 178.331 178.331 177.214 1.117 RESID 375 (V): CA 65.312 65.312 66.343 -1.031 RESID 375 (V): CB 31.917 31.917 31.651 0.266 RESID 375 (V): H 7.951 7.951 8.573 -0.622 RESID 376 (A): N 123.662 123.662 121.744 1.918 RESID 376 (A): HA 4.227 4.227 4.075 0.152 RESID 376 (A): C 179.605 179.605 178.995 0.610 RESID 376 (A): CA 54.242 54.242 55.122 -0.880 RESID 376 (A): CB 18.281 18.281 18.193 0.088 RESID 376 (A): H 7.987 7.987 8.178 -0.191 RESID 377 (K): N 119.027 119.027 119.761 -0.734 RESID 377 (K): HA 4.144 4.144 3.957 0.187 RESID 377 (K): C 178.314 178.314 178.745 -0.431 RESID 377 (K): CA 58.634 58.634 59.788 -1.154 RESID 377 (K): CB 32.704 32.704 32.375 0.329 RESID 377 (K): H 8.257 8.257 7.942 0.315 RESID 378 (E): N 119.232 119.232 118.069 1.163 RESID 378 (E): HA 4.139 4.139 4.044 0.095 RESID 378 (E): C 178.637 178.637 179.253 -0.616 RESID 378 (E): CA 58.573 58.573 59.156 -0.583 RESID 378 (E): CB 29.501 29.501 29.190 0.311 RESID 378 (E): H 8.303 8.303 8.249 0.054 RESID 379 (G): N 107.435 107.435 107.392 0.043 RESID 379 (G): C 175.189 175.189 175.943 -0.754 RESID 379 (G): CA 46.390 46.390 46.986 -0.596 RESID 379 (G): H 8.283 8.283 8.338 -0.055 RESID 380 (A): N 123.157 123.157 124.804 -1.647 RESID 380 (A): HA 4.225 4.225 4.041 0.184 RESID 380 (A): C 179.197 179.197 179.246 -0.049 RESID 380 (A): CA 54.058 54.058 54.737 -0.679 RESID 380 (A): CB 18.530 18.530 18.815 -0.285 RESID 380 (A): H 8.035 8.035 8.226 -0.191 RESID 381 (E): N 117.199 117.199 117.301 -0.102 RESID 381 (E): HA 4.176 4.176 4.091 0.085 RESID 381 (E): C 177.821 177.821 178.876 -1.055 RESID 381 (E): CA 58.066 58.066 58.571 -0.505 RESID 381 (E): CB 29.613 29.613 29.368 0.245 RESID 381 (E): H 8.147 8.147 8.284 -0.137 RESID 382 (K): N 118.829 118.829 119.079 -0.250 RESID 382 (K): HA 4.192 4.192 4.212 -0.020 RESID 382 (K): C 177.686 177.686 177.829 -0.143 RESID 382 (K): CA 58.066 58.066 57.799 0.267 RESID 382 (K): CB 32.605 32.605 32.621 -0.016 RESID 382 (K): H 7.910 7.910 7.859 0.051 RESID 383 (I): N 117.650 117.650 119.091 -1.441 RESID 383 (I): HA 4.087 4.087 4.030 0.057 RESID 383 (I): C 176.616 176.616 176.298 0.318 RESID 383 (I): CA 62.106 62.106 63.122 -1.016 RESID 383 (I): CB 38.325 38.325 39.134 -0.809 RESID 383 (I): H 7.627 7.627 8.035 -0.408 RESID 384 (K): N 122.040 122.040 118.440 3.600 RESID 384 (K): HA 4.263 4.263 4.443 -0.180 RESID 384 (K): C 176.565 176.565 174.514 2.051 RESID 384 (K): CA 56.919 56.919 55.895 1.024 RESID 384 (K): CB 32.800 32.800 32.862 -0.062 RESID 384 (K): H 7.880 7.880 8.008 -0.128 RESID 385 (K): N 120.437 120.437 122.465 -2.028 RESID 385 (K): HA 4.334 4.334 4.600 -0.266 RESID 385 (K): C 176.106 176.106 176.094 0.012 RESID 385 (K): CA 56.351 56.351 55.899 0.452 RESID 385 (K): CB 33.068 33.068 32.905 0.163 RESID 385 (K): H 7.927 7.927 8.290 -0.363 RESID 386 (K): N 122.228 122.228 124.222 -1.994 RESID 386 (K): HA 4.327 4.327 4.661 -0.334 RESID 386 (K): C 175.325 175.325 176.551 -1.226 RESID 386 (K): CA 56.646 56.646 55.480 1.166 RESID 386 (K): CB 33.002 33.002 33.672 -0.670 RESID 386 (K): H 8.085 8.085 8.818 -0.733 N HA C CA CB H RESID -3 (H): ----- -0.016 0.093 -0.452 -0.787 ----- RESID -2 (M): 2.062 -0.571 1.737 1.192 -2.958 0.563 RESID -1 (A): -0.422 -0.427 1.298 1.669 -1.026 -0.095 RESID 313 (R): -0.819 0.138 -0.566 -0.747 1.006 0.224 RESID 314 (Q): 1.465 -0.185 -0.219 1.013 1.396 -0.017 RESID 315 (K): -0.189 0.110 -0.467 -0.717 1.461 0.198 RESID 316 (Y): 1.945 0.433 -0.056 -0.198 1.929 0.524 RESID 317 (A): 1.046 0.509 -0.183 -1.140 0.814 0.979 RESID 318 (E): 1.366 0.110 -0.373 0.305 0.334 0.513 RESID 319 (E): -2.089 0.086 0.066 -0.047 -0.270 0.717 RESID 320 (E): 0.685 -0.004 -1.041 -0.125 -0.193 -0.560 RESID 321 (L): 1.234 0.025 0.516 -0.364 0.934 -0.221 RESID 322 (E): -1.266 0.245 -0.016 -0.402 -0.761 -0.048 RESID 323 (Q): 0.056 0.016 0.298 0.698 -0.283 -0.464 RESID 324 (V): 0.030 -0.049 -0.100 1.032 -0.258 -0.299 RESID 325 (R): -2.306 -0.041 0.649 0.766 0.193 -0.078 RESID 326 (E): -0.844 -0.008 -0.328 0.169 -0.067 -0.064 RESID 327 (A): 0.641 0.011 1.123 0.375 -0.942 -0.571 RESID 328 (L): -0.309 -0.044 0.669 0.121 -0.301 0.261 RESID 329 (R): 0.656 -0.265 0.533 1.046 0.790 0.085 RESID 330 (K): -1.036 -0.105 0.553 0.883 0.334 0.042 RESID 331 (A): 0.543 0.050 -0.696 -0.341 -0.258 -0.015 RESID 332 (E): -1.161 -0.840 -0.884 -0.214 -1.072 -0.300 RESID 333 (K): -2.111 -0.126 0.580 -0.663 -0.668 -0.326 RESID 334 (E): 0.549 0.188 0.191 -0.016 -0.510 -0.287 RESID 335 (L): -2.836 -0.138 0.839 0.705 0.641 -0.159 RESID 336 (E): -0.074 0.162 -0.937 0.178 0.582 0.067 RESID 337 (S): -3.726 0.144 -2.027 -1.144 0.492 0.001 RESID 338 (H): -2.791 0.337 -3.041 -4.108 -1.404 -0.663 RESID 339 (S): -0.440 1.239 -1.006 -0.810 1.014 -0.665 RESID 340 (S): -0.883 0.158 -0.102 -0.483 1.046 0.631 RESID 341 (W): 1.029 -0.045 -0.600 -1.113 -0.806 0.056 RESID 342 (Y): 3.383 -0.292 -0.489 2.394 0.869 0.355 RESID 343 (A): 1.683 -0.131 ----- 0.503 -0.255 -0.733 RESID 344 (P): ----- -0.048 0.344 0.965 -0.485 ----- RESID 345 (E): -2.091 -0.032 -0.114 0.426 0.517 -0.160 RESID 346 (A): -0.602 -0.075 -0.072 -0.063 0.130 -0.134 RESID 347 (L): -2.488 -0.449 0.087 0.032 -0.508 -0.355 RESID 348 (Q): -0.306 0.031 -0.116 0.679 0.325 -0.598 RESID 349 (K): -1.855 0.089 -0.240 -0.453 -0.694 -0.196 RESID 350 (W): -1.202 -0.044 0.590 0.326 -0.320 -0.199 RESID 351 (L): 0.390 0.813 -0.770 0.797 0.987 -0.173 RESID 352 (Q): -2.408 -0.088 -0.163 1.058 -0.030 -0.129 RESID 353 (L): 0.805 -0.023 -0.257 0.261 0.667 -0.380 RESID 354 (T): -1.244 -0.180 -0.211 -0.327 -0.053 -0.281 RESID 355 (H): -2.594 0.252 1.460 -0.813 -2.191 -0.108 RESID 356 (E): -1.522 0.073 0.014 0.073 -0.183 -0.415 RESID 357 (V): 0.058 -0.072 -0.320 0.126 -0.194 0.106 RESID 358 (E): -1.646 -0.201 -0.768 -0.757 -0.391 -0.000 RESID 359 (V): -0.129 0.182 -1.118 0.558 1.124 -0.238 RESID 360 (Q): -0.453 0.204 -0.290 -0.127 -0.232 -0.234 RESID 361 (Y): -0.616 0.054 -0.444 0.714 1.019 0.041 RESID 362 (Y): -1.982 0.591 0.327 0.420 -0.161 0.868 RESID 363 (N): 0.196 0.233 0.235 0.727 0.297 0.103 RESID 364 (I): 1.132 0.147 0.268 -0.833 -0.103 -0.263 RESID 365 (K): 1.493 -0.103 0.463 -0.216 -0.191 -0.172 RESID 366 (K): -0.463 0.091 ----- -0.137 0.815 0.163 RESID 367 (Q): ----- 0.281 0.655 -1.028 -0.019 ----- RESID 368 (N): -0.518 0.138 -0.075 -0.159 0.361 -0.021 RESID 369 (A): 0.733 0.170 -0.351 -0.381 -0.055 -0.400 RESID 370 (E): -0.447 0.056 -0.875 0.104 0.052 -0.010 RESID 371 (K): -1.476 0.162 -0.861 -0.457 -0.102 -0.234 RESID 372 (Q): -2.000 -0.032 -0.304 -0.099 0.074 -0.619 RESID 373 (L): -1.465 0.163 -0.764 -0.176 0.075 -0.509 RESID 374 (L): -0.820 -0.006 1.002 -0.215 -0.108 -0.019 RESID 375 (V): -0.431 0.228 1.117 -1.031 0.266 -0.622 RESID 376 (A): 1.918 0.152 0.610 -0.880 0.088 -0.191 RESID 377 (K): -0.734 0.187 -0.431 -1.154 0.329 0.315 RESID 378 (E): 1.163 0.095 -0.616 -0.583 0.311 0.054 RESID 379 (G): 0.043 ----- -0.754 -0.596 ----- -0.055 RESID 380 (A): -1.647 0.184 -0.049 -0.679 -0.285 -0.191 RESID 381 (E): -0.102 0.085 -1.055 -0.505 0.245 -0.137 RESID 382 (K): -0.250 -0.020 -0.143 0.267 -0.016 0.051 RESID 383 (I): -1.441 0.057 0.318 -1.016 -0.809 -0.408 RESID 384 (K): 3.600 -0.180 2.051 1.024 -0.062 -0.128 RESID 385 (K): -2.028 -0.266 0.012 0.452 0.163 -0.363 RESID 386 (K): -1.994 -0.334 -1.226 1.166 -0.670 -0.733 DATA CS_STAT_INFO N RMS: 1.508 ppm Count: 74 Average Difference: 0.410 +/- 1.461 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 79 Average Difference: -0.043 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 75 Average Difference: 0.091 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 78 Average Difference: 0.022 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 77 Average Difference: 0.003 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 74 Average Difference: 0.099 +/- 0.359 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.568 -0.047 RESID -4 (S): CA 58.261 58.261 58.065 0.196 RESID -4 (S): CB 64.002 64.002 63.235 0.767 RESID -3 (H): HA 4.717 4.717 4.569 0.148 RESID -3 (H): C 174.662 174.662 174.786 -0.124 RESID -3 (H): CA 56.091 56.091 56.116 -0.025 RESID -3 (H): CB 29.675 29.675 30.389 -0.714 RESID -2 (M): N 121.235 121.235 117.891 3.344 RESID -2 (M): HA 4.462 4.462 4.228 0.234 RESID -2 (M): C 175.834 175.834 175.273 0.561 RESID -2 (M): CA 55.717 55.717 55.603 0.114 RESID -2 (M): CB 32.983 32.983 30.884 2.099 RESID -2 (M): H 8.348 8.348 8.372 -0.024 RESID -1 (A): N 124.911 124.911 124.669 0.242 RESID -1 (A): HA 4.361 4.361 4.402 -0.041 RESID -1 (A): C 177.770 177.770 177.294 0.476 RESID -1 (A): CA 52.906 52.906 51.866 1.040 RESID -1 (A): CB 19.137 19.137 19.141 -0.004 RESID -1 (A): H 8.329 8.329 8.122 0.207 RESID 313 (R): N 121.917 121.917 123.077 -1.160 RESID 313 (R): HA 4.314 4.314 4.503 -0.189 RESID 313 (R): C 176.819 176.819 177.315 -0.496 RESID 313 (R): CA 57.182 57.182 57.186 -0.004 RESID 313 (R): CB 30.431 30.431 30.873 -0.442 RESID 313 (R): H 8.258 8.258 8.609 -0.351 RESID 314 (Q): N 119.974 119.974 118.915 1.059 RESID 314 (Q): HA 4.248 4.248 4.256 -0.008 RESID 314 (Q): C 176.361 176.361 176.318 0.043 RESID 314 (Q): CA 57.197 57.197 57.061 0.136 RESID 314 (Q): CB 29.056 29.056 27.649 1.407 RESID 314 (Q): H 8.187 8.187 8.631 -0.444 RESID 315 (K): N 120.673 120.673 120.417 0.256 RESID 315 (K): HA 4.212 4.212 4.123 0.089 RESID 315 (K): C 177.006 177.006 177.558 -0.552 RESID 315 (K): CA 57.392 57.392 56.951 0.441 RESID 315 (K): CB 32.865 32.865 30.535 2.330 RESID 315 (K): H 8.038 8.038 8.180 -0.142 RESID 316 (Y): N 119.387 119.387 117.856 1.531 RESID 316 (Y): HA 4.561 4.561 4.138 0.423 RESID 316 (Y): C 176.683 176.683 176.918 -0.235 RESID 316 (Y): CA 58.656 58.656 59.105 -0.449 RESID 316 (Y): CB 38.555 38.555 36.552 2.003 RESID 316 (Y): H 8.015 8.015 7.433 0.582 RESID 317 (A): N 123.397 123.397 122.251 1.146 RESID 317 (A): HA 4.270 4.270 3.738 0.532 RESID 317 (A): C 179.078 179.078 179.213 -0.135 RESID 317 (A): CA 54.082 54.082 55.106 -1.024 RESID 317 (A): CB 18.580 18.580 17.826 0.754 RESID 317 (A): H 8.289 8.289 7.369 0.920 RESID 318 (E): N 118.248 118.248 117.724 0.524 RESID 318 (E): HA 4.045 4.045 3.882 0.163 RESID 318 (E): C 178.246 178.246 178.721 -0.475 RESID 318 (E): CA 59.704 59.704 59.389 0.314 RESID 318 (E): CB 29.362 29.362 28.930 0.432 RESID 318 (E): H 8.518 8.518 7.980 0.538 RESID 319 (E): N 119.028 119.028 121.177 -2.149 RESID 319 (E): HA 4.146 4.146 4.037 0.109 RESID 319 (E): C 178.908 178.908 178.823 0.085 RESID 319 (E): CA 59.230 59.230 59.037 0.193 RESID 319 (E): CB 29.337 29.337 29.691 -0.354 RESID 319 (E): H 8.294 8.294 7.846 0.448 RESID 320 (E): N 119.863 119.863 120.401 -0.538 RESID 320 (E): HA 4.114 4.114 4.098 0.016 RESID 320 (E): C 178.467 178.467 179.195 -0.728 RESID 320 (E): CA 59.230 59.230 59.392 -0.161 RESID 320 (E): CB 29.334 29.334 29.531 -0.197 RESID 320 (E): H 8.129 8.129 8.084 0.045 RESID 321 (L): N 119.201 119.201 118.106 1.095 RESID 321 (L): HA 4.180 4.180 4.058 0.122 RESID 321 (L): C 179.401 179.401 178.900 0.501 RESID 321 (L): CA 57.849 57.849 58.730 -0.881 RESID 321 (L): CB 41.682 41.682 41.000 0.682 RESID 321 (L): H 8.046 8.046 8.521 -0.475 RESID 322 (E): N 118.917 118.917 119.548 -0.631 RESID 322 (E): HA 4.127 4.127 3.915 0.212 RESID 322 (E): C 178.942 178.942 178.995 -0.053 RESID 322 (E): CA 59.319 59.319 59.596 -0.278 RESID 322 (E): CB 28.763 28.763 29.566 -0.803 RESID 322 (E): H 8.076 8.076 8.029 0.047 RESID 323 (Q): N 118.136 118.136 118.348 -0.212 RESID 323 (Q): HA 4.131 4.131 4.109 0.022 RESID 323 (Q): C 179.146 179.146 178.858 0.288 RESID 323 (Q): CA 59.052 59.052 58.502 0.550 RESID 323 (Q): CB 28.290 28.290 28.644 -0.354 RESID 323 (Q): H 7.837 7.837 8.075 -0.238 RESID 324 (V): N 121.469 121.469 121.244 0.225 RESID 324 (V): HA 3.694 3.694 3.758 -0.064 RESID 324 (V): C 177.431 177.431 177.536 -0.105 RESID 324 (V): CA 66.456 66.456 65.104 1.352 RESID 324 (V): CB 31.540 31.540 31.736 -0.196 RESID 324 (V): H 8.019 8.019 8.356 -0.337 RESID 325 (R): N 119.067 119.067 120.863 -1.796 RESID 325 (R): HA 3.869 3.869 3.947 -0.078 RESID 325 (R): C 178.908 178.908 178.147 0.761 RESID 325 (R): CA 60.402 60.402 59.654 0.749 RESID 325 (R): CB 30.135 30.135 29.706 0.429 RESID 325 (R): H 8.382 8.382 8.336 0.046 RESID 326 (E): N 117.907 117.907 118.684 -0.777 RESID 326 (E): HA 4.167 4.167 4.178 -0.011 RESID 326 (E): C 178.620 178.620 178.938 -0.318 RESID 326 (E): CA 59.052 59.052 58.841 0.211 RESID 326 (E): CB 29.176 29.176 29.275 -0.099 RESID 326 (E): H 8.086 8.086 8.098 -0.012 RESID 327 (A): N 123.254 123.254 123.049 0.205 RESID 327 (A): HA 4.164 4.164 4.072 0.092 RESID 327 (A): C 180.845 180.845 179.607 1.238 RESID 327 (A): CA 55.352 55.352 55.260 0.092 RESID 327 (A): CB 17.593 17.593 18.780 -1.187 RESID 327 (A): H 8.012 8.012 8.542 -0.530 RESID 328 (L): N 119.188 119.188 119.422 -0.234 RESID 328 (L): HA 4.194 4.194 4.228 -0.034 RESID 328 (L): C 179.537 179.537 178.893 0.644 RESID 328 (L): CA 57.927 57.927 57.949 -0.022 RESID 328 (L): CB 41.590 41.590 41.868 -0.278 RESID 328 (L): H 8.547 8.547 8.388 0.159 RESID 329 (R): N 120.052 120.052 119.291 0.761 RESID 329 (R): HA 4.197 4.197 4.532 -0.335 RESID 329 (R): C 179.435 179.435 178.923 0.512 RESID 329 (R): CA 59.445 59.445 57.956 1.489 RESID 329 (R): CB 30.075 30.075 29.311 0.764 RESID 329 (R): H 8.255 8.255 8.060 0.195 RESID 330 (K): N 119.711 119.711 120.984 -1.273 RESID 330 (K): HA 4.013 4.013 4.069 -0.056 RESID 330 (K): C 178.976 178.976 178.489 0.487 RESID 330 (K): CA 59.849 59.849 59.552 0.297 RESID 330 (K): CB 32.230 32.230 32.430 -0.200 RESID 330 (K): H 8.070 8.070 8.141 -0.071 RESID 331 (A): N 122.193 122.193 121.784 0.409 RESID 331 (A): HA 4.125 4.125 4.328 -0.203 RESID 331 (A): C 179.282 179.282 180.093 -0.811 RESID 331 (A): CA 54.961 54.961 54.976 -0.015 RESID 331 (A): CB 17.874 17.874 18.268 -0.394 RESID 331 (A): H 8.157 8.157 8.255 -0.098 RESID 332 (E): N 117.825 117.825 118.825 -1.000 RESID 332 (E): HA 3.579 3.579 4.413 -0.834 RESID 332 (E): C 178.110 178.110 178.856 -0.746 RESID 332 (E): CA 59.676 59.676 60.026 -0.350 RESID 332 (E): CB 28.755 28.755 29.774 -1.019 RESID 332 (E): H 8.327 8.327 8.346 -0.019 RESID 333 (K): N 117.578 117.578 119.589 -2.011 RESID 333 (K): HA 4.062 4.062 4.174 -0.112 RESID 333 (K): C 179.622 179.622 179.123 0.499 RESID 333 (K): CA 58.316 58.316 59.466 -1.150 RESID 333 (K): CB 31.671 31.671 32.715 -1.044 RESID 333 (K): H 7.729 7.729 8.058 -0.329 RESID 334 (E): N 120.301 120.301 119.859 0.442 RESID 334 (E): HA 4.135 4.135 3.997 0.138 RESID 334 (E): C 179.078 179.078 178.691 0.387 RESID 334 (E): CA 58.874 58.874 59.004 -0.130 RESID 334 (E): CB 28.957 28.957 29.456 -0.499 RESID 334 (E): H 7.926 7.926 8.402 -0.476 RESID 335 (L): N 120.877 120.877 123.349 -2.472 RESID 335 (L): HA 3.969 3.969 4.024 -0.055 RESID 335 (L): C 179.061 179.061 178.850 0.211 RESID 335 (L): CA 57.901 57.901 57.230 0.671 RESID 335 (L): CB 41.515 41.515 40.694 0.821 RESID 335 (L): H 8.181 8.181 8.116 0.065 RESID 336 (E): N 117.199 117.199 117.830 -0.631 RESID 336 (E): HA 3.984 3.984 3.742 0.242 RESID 336 (E): C 178.263 178.263 178.515 -0.252 RESID 336 (E): CA 58.625 58.625 58.754 -0.129 RESID 336 (E): CB 29.368 29.368 28.665 0.703 RESID 336 (E): H 8.139 8.139 7.805 0.334 RESID 337 (S): N 112.635 112.635 115.157 -2.522 RESID 337 (S): HA 4.334 4.334 4.214 0.120 RESID 337 (S): C 174.747 174.747 176.989 -2.242 RESID 337 (S): CA 59.888 59.888 60.895 -1.006 RESID 337 (S): CB 63.634 63.634 63.279 0.355 RESID 337 (S): H 7.787 7.787 7.685 0.102 RESID 338 (H): N 118.553 118.553 121.417 -2.864 RESID 338 (H): HA 4.754 4.754 3.972 0.782 RESID 338 (H): C 174.730 174.730 177.381 -2.651 RESID 338 (H): CA 55.223 55.223 59.140 -3.917 RESID 338 (H): CB 28.533 28.533 29.433 -0.900 RESID 338 (H): H 7.829 7.829 8.316 -0.487 RESID 339 (S): N 115.449 115.449 115.321 0.128 RESID 339 (S): HA 4.341 4.341 3.079 1.262 RESID 339 (S): C 175.087 175.087 175.723 -0.636 RESID 339 (S): CA 60.223 60.223 61.489 -1.266 RESID 339 (S): CB 63.446 63.446 62.403 1.043 RESID 339 (S): H 7.968 7.968 8.498 -0.530 RESID 340 (S): N 115.492 115.492 115.655 -0.163 RESID 340 (S): HA 4.422 4.422 4.362 0.060 RESID 340 (S): C 174.509 174.509 174.741 -0.232 RESID 340 (S): CA 59.193 59.193 59.658 -0.465 RESID 340 (S): CB 63.502 63.502 62.212 1.290 RESID 340 (S): H 8.130 8.130 7.436 0.694 RESID 341 (W): N 121.143 121.143 121.221 -0.078 RESID 341 (W): HA 4.598 4.598 4.605 -0.007 RESID 341 (W): C 175.444 175.444 176.340 -0.896 RESID 341 (W): CA 57.187 57.187 58.501 -1.314 RESID 341 (W): CB 29.442 29.442 29.715 -0.273 RESID 341 (W): H 7.940 7.940 8.029 -0.089 RESID 342 (Y): N 118.917 118.917 114.991 3.926 RESID 342 (Y): HA 4.574 4.574 4.889 -0.315 RESID 342 (Y): C 174.577 174.577 174.752 -0.175 RESID 342 (Y): CA 57.251 57.251 54.696 2.555 RESID 342 (Y): CB 39.425 39.425 38.300 1.125 RESID 342 (Y): H 7.495 7.495 7.098 0.397 RESID 343 (A): N 125.090 125.090 122.479 2.611 RESID 343 (A): HA 4.552 4.552 4.717 -0.165 RESID 343 (A): CA 51.139 51.139 50.329 0.810 RESID 343 (A): CB 17.985 17.985 18.332 -0.347 RESID 343 (A): H 7.923 7.923 8.636 -0.713 RESID 344 (P): HA 4.296 4.296 4.303 -0.007 RESID 344 (P): C 178.280 178.280 178.030 0.250 RESID 344 (P): CA 65.382 65.382 64.666 0.716 RESID 344 (P): CB 31.493 31.493 31.928 -0.435 RESID 345 (E): N 117.313 117.313 118.973 -1.660 RESID 345 (E): HA 4.111 4.111 4.160 -0.049 RESID 345 (E): C 178.144 178.144 178.230 -0.086 RESID 345 (E): CA 59.592 59.592 59.081 0.511 RESID 345 (E): CB 28.923 28.923 28.445 0.478 RESID 345 (E): H 8.810 8.810 8.941 -0.131 RESID 346 (A): N 121.742 121.742 122.286 -0.544 RESID 346 (A): HA 4.152 4.152 4.208 -0.056 RESID 346 (A): C 179.384 179.384 179.424 -0.040 RESID 346 (A): CA 54.977 54.977 54.943 0.034 RESID 346 (A): CB 18.480 18.480 18.274 0.206 RESID 346 (A): H 7.854 7.854 8.094 -0.240 RESID 347 (L): N 118.053 118.053 120.468 -2.415 RESID 347 (L): HA 3.829 3.829 4.343 -0.514 RESID 347 (L): C 178.654 178.654 178.913 -0.259 RESID 347 (L): CA 58.166 58.166 57.945 0.221 RESID 347 (L): CB 41.714 41.714 42.185 -0.471 RESID 347 (L): H 7.731 7.731 7.989 -0.258 RESID 348 (Q): N 118.359 118.359 119.206 -0.847 RESID 348 (Q): HA 4.026 4.026 4.051 -0.025 RESID 348 (Q): C 178.586 178.586 178.870 -0.284 RESID 348 (Q): CA 59.631 59.631 58.829 0.802 RESID 348 (Q): CB 28.347 28.347 28.032 0.315 RESID 348 (Q): H 8.070 8.070 8.496 -0.426 RESID 349 (K): N 118.713 118.713 120.780 -2.067 RESID 349 (K): HA 4.130 4.130 4.204 -0.074 RESID 349 (K): C 178.331 178.331 179.141 -0.810 RESID 349 (K): CA 59.113 59.113 58.862 0.251 RESID 349 (K): CB 31.832 31.832 32.169 -0.337 RESID 349 (K): H 7.892 7.892 8.318 -0.426 RESID 350 (W): N 120.914 120.914 122.729 -1.815 RESID 350 (W): HA 4.265 4.265 4.342 -0.077 RESID 350 (W): C 179.095 179.095 178.383 0.712 RESID 350 (W): CA 61.446 61.446 61.047 0.398 RESID 350 (W): CB 29.068 29.068 29.368 -0.300 RESID 350 (W): H 8.231 8.231 8.566 -0.335 RESID 351 (L): N 120.893 120.893 121.264 -0.371 RESID 351 (L): HA 4.191 4.191 3.349 0.842 RESID 351 (L): C 178.484 178.484 179.163 -0.679 RESID 351 (L): CA 57.888 57.888 56.793 1.095 RESID 351 (L): CB 41.629 41.629 40.691 0.938 RESID 351 (L): H 8.763 8.763 8.746 0.017 RESID 352 (Q): N 116.806 116.806 119.645 -2.839 RESID 352 (Q): HA 4.035 4.035 3.955 0.080 RESID 352 (Q): C 178.603 178.603 178.600 0.003 RESID 352 (Q): CA 59.397 59.397 59.242 0.154 RESID 352 (Q): CB 28.288 28.288 28.738 -0.450 RESID 352 (Q): H 8.027 8.027 8.406 -0.379 RESID 353 (L): N 120.958 120.958 119.611 1.347 RESID 353 (L): HA 4.118 4.118 4.085 0.033 RESID 353 (L): C 178.654 178.654 179.265 -0.611 RESID 353 (L): CA 58.294 58.294 58.210 0.084 RESID 353 (L): CB 42.009 42.009 41.131 0.878 RESID 353 (L): H 8.329 8.329 8.521 -0.192 RESID 354 (T): N 111.769 111.769 113.268 -1.499 RESID 354 (T): HA 3.629 3.629 3.848 -0.219 RESID 354 (T): C 176.038 176.038 176.748 -0.710 RESID 354 (T): CA 66.424 66.424 67.036 -0.612 RESID 354 (T): CB 68.479 68.479 68.181 0.298 RESID 354 (T): H 8.176 8.176 8.532 -0.356 RESID 355 (H): N 118.801 118.801 121.920 -3.119 RESID 355 (H): HA 4.431 4.431 4.110 0.321 RESID 355 (H): C 178.586 178.586 177.161 1.425 RESID 355 (H): CA 59.087 59.087 60.203 -1.116 RESID 355 (H): CB 27.969 27.969 30.232 -2.263 RESID 355 (H): H 8.091 8.091 8.407 -0.316 RESID 356 (E): N 119.019 119.019 119.934 -0.915 RESID 356 (E): HA 3.984 3.984 3.873 0.111 RESID 356 (E): C 179.129 179.129 179.027 0.102 RESID 356 (E): CA 59.448 59.448 59.733 -0.285 RESID 356 (E): CB 28.901 28.901 29.551 -0.650 RESID 356 (E): H 8.050 8.050 8.350 -0.300 RESID 357 (V): N 119.455 119.455 119.626 -0.171 RESID 357 (V): HA 3.591 3.591 3.708 -0.117 RESID 357 (V): C 177.516 177.516 178.140 -0.624 RESID 357 (V): CA 66.685 66.685 66.573 0.112 RESID 357 (V): CB 31.526 31.526 31.673 -0.147 RESID 357 (V): H 8.196 8.196 8.016 0.180 RESID 358 (E): N 119.514 119.514 121.070 -1.556 RESID 358 (E): HA 4.106 4.106 4.257 -0.151 RESID 358 (E): C 178.263 178.263 179.095 -0.832 RESID 358 (E): CA 59.453 59.453 60.009 -0.556 RESID 358 (E): CB 29.347 29.347 29.425 -0.078 RESID 358 (E): H 8.002 8.002 8.127 -0.125 RESID 359 (V): N 118.478 118.478 118.998 -0.520 RESID 359 (V): HA 3.694 3.694 3.398 0.296 RESID 359 (V): C 177.040 177.040 177.966 -0.926 RESID 359 (V): CA 66.626 66.626 66.621 0.005 RESID 359 (V): CB 31.684 31.684 31.285 0.399 RESID 359 (V): H 8.071 8.071 8.163 -0.092 RESID 360 (Q): N 119.545 119.545 119.766 -0.221 RESID 360 (Q): HA 4.205 4.205 3.977 0.228 RESID 360 (Q): C 178.331 178.331 178.457 -0.126 RESID 360 (Q): CA 58.545 58.545 59.025 -0.480 RESID 360 (Q): CB 28.031 28.031 28.305 -0.274 RESID 360 (Q): H 8.042 8.042 8.300 -0.258 RESID 361 (Y): N 120.168 120.168 120.321 -0.153 RESID 361 (Y): HA 4.145 4.145 4.130 0.015 RESID 361 (Y): C 177.176 177.176 177.635 -0.459 RESID 361 (Y): CA 61.552 61.552 60.682 0.870 RESID 361 (Y): CB 38.384 38.384 37.507 0.877 RESID 361 (Y): H 8.710 8.710 8.616 0.094 RESID 362 (Y): N 118.639 118.639 121.118 -2.479 RESID 362 (Y): HA 4.028 4.028 3.482 0.546 RESID 362 (Y): C 177.686 177.686 177.494 0.192 RESID 362 (Y): CA 61.787 61.787 61.493 0.294 RESID 362 (Y): CB 37.755 37.755 38.041 -0.286 RESID 362 (Y): H 8.433 8.433 7.783 0.650 RESID 363 (N): N 117.878 117.878 117.600 0.278 RESID 363 (N): HA 4.398 4.398 4.156 0.242 RESID 363 (N): C 177.940 177.940 177.923 0.017 RESID 363 (N): CA 56.601 56.601 55.981 0.620 RESID 363 (N): CB 38.384 38.384 38.100 0.284 RESID 363 (N): H 8.311 8.311 8.314 -0.003 RESID 364 (I): N 121.461 121.461 121.104 0.357 RESID 364 (I): HA 3.774 3.774 3.685 0.089 RESID 364 (I): C 178.212 178.212 177.849 0.363 RESID 364 (I): CA 64.769 64.769 65.792 -1.023 RESID 364 (I): CB 37.884 37.884 38.024 -0.140 RESID 364 (I): H 8.189 8.189 8.491 -0.302 RESID 365 (K): N 120.817 120.817 119.169 1.648 RESID 365 (K): HA 3.913 3.913 4.037 -0.124 RESID 365 (K): C 179.401 179.401 178.805 0.596 RESID 365 (K): CA 59.156 59.156 59.366 -0.210 RESID 365 (K): CB 31.694 31.694 31.920 -0.226 RESID 365 (K): H 8.100 8.100 8.298 -0.198 RESID 366 (K): N 120.285 120.285 121.481 -1.196 RESID 366 (K): HA 3.956 3.956 3.841 0.115 RESID 366 (K): CA 59.319 59.319 59.542 -0.223 RESID 366 (K): CB 32.315 32.315 31.617 0.698 RESID 366 (K): H 8.317 8.317 8.112 0.205 RESID 367 (Q): HA 4.130 4.130 3.892 0.238 RESID 367 (Q): C 178.586 178.586 178.321 0.265 RESID 367 (Q): CA 58.629 58.629 59.268 -0.639 RESID 367 (Q): CB 28.663 28.663 28.551 0.112 RESID 368 (N): N 117.903 117.903 117.970 -0.067 RESID 368 (N): HA 4.523 4.523 4.405 0.118 RESID 368 (N): C 177.125 177.125 177.479 -0.354 RESID 368 (N): CA 55.845 55.845 56.634 -0.789 RESID 368 (N): CB 38.525 38.525 38.492 0.033 RESID 368 (N): H 8.286 8.286 8.193 0.093 RESID 369 (A): N 123.422 123.422 123.155 0.267 RESID 369 (A): HA 4.174 4.174 4.053 0.121 RESID 369 (A): C 179.690 179.690 179.894 -0.204 RESID 369 (A): CA 55.001 55.001 55.442 -0.441 RESID 369 (A): CB 18.062 18.062 18.260 -0.198 RESID 369 (A): H 8.127 8.127 8.622 -0.495 RESID 370 (E): N 117.752 117.752 118.433 -0.681 RESID 370 (E): HA 4.035 4.035 4.004 0.031 RESID 370 (E): C 178.535 178.535 179.354 -0.819 RESID 370 (E): CA 59.314 59.314 59.115 0.199 RESID 370 (E): CB 29.254 29.254 29.114 0.140 RESID 370 (E): H 8.267 8.267 8.304 -0.037 RESID 371 (K): N 118.542 118.542 120.583 -2.041 RESID 371 (K): HA 4.094 4.094 3.935 0.159 RESID 371 (K): C 178.246 178.246 179.314 -1.068 RESID 371 (K): CA 59.319 59.319 59.678 -0.359 RESID 371 (K): CB 32.321 32.321 32.292 0.029 RESID 371 (K): H 7.961 7.961 8.131 -0.170 RESID 372 (Q): N 116.974 116.974 118.719 -1.745 RESID 372 (Q): HA 4.078 4.078 4.032 0.046 RESID 372 (Q): C 178.314 178.314 178.639 -0.325 RESID 372 (Q): CA 58.522 58.522 58.529 -0.007 RESID 372 (Q): CB 28.409 28.409 28.320 0.089 RESID 372 (Q): H 7.913 7.913 8.450 -0.537 RESID 373 (L): N 120.206 120.206 120.394 -0.188 RESID 373 (L): HA 4.135 4.135 3.939 0.196 RESID 373 (L): C 178.569 178.569 179.263 -0.694 RESID 373 (L): CA 57.501 57.501 57.879 -0.378 RESID 373 (L): CB 41.795 41.795 41.668 0.127 RESID 373 (L): H 7.940 7.940 8.486 -0.546 RESID 374 (L): N 119.726 119.726 119.876 -0.150 RESID 374 (L): HA 4.085 4.085 3.973 0.112 RESID 374 (L): C 179.197 179.197 178.698 0.499 RESID 374 (L): CA 57.659 57.659 57.970 -0.311 RESID 374 (L): CB 41.743 41.743 42.077 -0.334 RESID 374 (L): H 7.912 7.912 8.080 -0.168 RESID 375 (V): N 118.393 118.393 119.227 -0.834 RESID 375 (V): HA 3.840 3.840 3.727 0.113 RESID 375 (V): C 178.331 178.331 177.156 1.175 RESID 375 (V): CA 65.312 65.312 65.261 0.051 RESID 375 (V): CB 31.917 31.917 31.691 0.226 RESID 375 (V): H 7.951 7.951 8.479 -0.528 RESID 376 (A): N 123.662 123.662 122.338 1.324 RESID 376 (A): HA 4.227 4.227 4.068 0.159 RESID 376 (A): C 179.605 179.605 179.262 0.343 RESID 376 (A): CA 54.242 54.242 55.284 -1.042 RESID 376 (A): CB 18.281 18.281 18.181 0.100 RESID 376 (A): H 7.987 7.987 8.594 -0.607 RESID 377 (K): N 119.027 119.027 119.561 -0.534 RESID 377 (K): HA 4.144 4.144 3.972 0.172 RESID 377 (K): C 178.314 178.314 178.777 -0.463 RESID 377 (K): CA 58.634 58.634 59.686 -1.052 RESID 377 (K): CB 32.704 32.704 32.399 0.305 RESID 377 (K): H 8.257 8.257 8.058 0.199 RESID 378 (E): N 119.232 119.232 118.854 0.378 RESID 378 (E): HA 4.139 4.139 4.030 0.109 RESID 378 (E): C 178.637 178.637 179.275 -0.638 RESID 378 (E): CA 58.573 58.573 59.302 -0.729 RESID 378 (E): CB 29.501 29.501 29.240 0.261 RESID 378 (E): H 8.303 8.303 8.217 0.086 RESID 379 (G): N 107.435 107.435 107.023 0.412 RESID 379 (G): C 175.189 175.189 175.913 -0.724 RESID 379 (G): CA 46.390 46.390 47.043 -0.653 RESID 379 (G): H 8.283 8.283 8.620 -0.337 RESID 380 (A): N 123.157 123.157 124.448 -1.291 RESID 380 (A): HA 4.225 4.225 4.048 0.177 RESID 380 (A): C 179.197 179.197 178.772 0.425 RESID 380 (A): CA 54.058 54.058 54.666 -0.608 RESID 380 (A): CB 18.530 18.530 18.774 -0.244 RESID 380 (A): H 8.035 8.035 8.173 -0.138 RESID 381 (E): N 117.199 117.199 117.248 -0.049 RESID 381 (E): HA 4.176 4.176 4.116 0.060 RESID 381 (E): C 177.821 177.821 178.736 -0.915 RESID 381 (E): CA 58.066 58.066 58.459 -0.393 RESID 381 (E): CB 29.613 29.613 29.088 0.525 RESID 381 (E): H 8.147 8.147 7.902 0.245 RESID 382 (K): N 118.829 118.829 119.337 -0.508 RESID 382 (K): HA 4.192 4.192 4.125 0.068 RESID 382 (K): C 177.686 177.686 178.271 -0.585 RESID 382 (K): CA 58.066 58.066 58.453 -0.387 RESID 382 (K): CB 32.605 32.605 32.808 -0.203 RESID 382 (K): H 7.910 7.910 7.823 0.087 RESID 383 (I): N 117.650 117.650 118.546 -0.896 RESID 383 (I): HA 4.087 4.087 3.950 0.137 RESID 383 (I): C 176.616 176.616 176.496 0.120 RESID 383 (I): CA 62.106 62.106 63.474 -1.368 RESID 383 (I): CB 38.325 38.325 38.817 -0.492 RESID 383 (I): H 7.627 7.627 8.349 -0.722 RESID 384 (K): N 122.040 122.040 118.134 3.906 RESID 384 (K): HA 4.263 4.263 4.327 -0.064 RESID 384 (K): C 176.565 176.565 175.088 1.477 RESID 384 (K): CA 56.919 56.919 56.158 0.761 RESID 384 (K): CB 32.800 32.800 33.534 -0.734 RESID 384 (K): H 7.880 7.880 7.569 0.311 RESID 385 (K): N 120.437 120.437 124.234 -3.797 RESID 385 (K): HA 4.334 4.334 4.460 -0.126 RESID 385 (K): C 176.106 176.106 175.649 0.457 RESID 385 (K): CA 56.351 56.351 56.349 0.002 RESID 385 (K): CB 33.068 33.068 32.899 0.169 RESID 385 (K): H 7.927 7.927 8.298 -0.371 RESID 386 (K): N 122.228 122.228 122.522 -0.294 RESID 386 (K): HA 4.327 4.327 4.756 -0.429 RESID 386 (K): C 175.325 175.325 175.676 -0.351 RESID 386 (K): CA 56.646 56.646 55.173 1.473 RESID 386 (K): CB 33.002 33.002 34.668 -1.666 RESID 386 (K): H 8.085 8.085 8.529 -0.444 N HA C CA CB H RESID -3 (H): ----- 0.148 -0.124 -0.025 -0.714 ----- RESID -2 (M): 3.344 0.234 0.561 0.114 2.099 -0.024 RESID -1 (A): 0.242 -0.041 0.476 1.040 -0.004 0.207 RESID 313 (R): -1.160 -0.189 -0.496 -0.004 -0.442 -0.351 RESID 314 (Q): 1.059 -0.008 0.043 0.136 1.407 -0.444 RESID 315 (K): 0.256 0.089 -0.552 0.441 2.330 -0.142 RESID 316 (Y): 1.531 0.423 -0.235 -0.449 2.003 0.582 RESID 317 (A): 1.146 0.532 -0.135 -1.024 0.754 0.920 RESID 318 (E): 0.524 0.163 -0.475 0.314 0.432 0.538 RESID 319 (E): -2.149 0.109 0.085 0.193 -0.354 0.448 RESID 320 (E): -0.538 0.016 -0.728 -0.161 -0.197 0.045 RESID 321 (L): 1.095 0.122 0.501 -0.881 0.682 -0.475 RESID 322 (E): -0.631 0.212 -0.053 -0.278 -0.803 0.047 RESID 323 (Q): -0.212 0.022 0.288 0.550 -0.354 -0.238 RESID 324 (V): 0.225 -0.064 -0.105 1.352 -0.196 -0.337 RESID 325 (R): -1.796 -0.078 0.761 0.749 0.429 0.046 RESID 326 (E): -0.777 -0.011 -0.318 0.211 -0.099 -0.012 RESID 327 (A): 0.205 0.092 1.238 0.092 -1.187 -0.530 RESID 328 (L): -0.234 -0.034 0.644 -0.022 -0.278 0.159 RESID 329 (R): 0.761 -0.335 0.512 1.489 0.764 0.195 RESID 330 (K): -1.273 -0.056 0.487 0.297 -0.200 -0.071 RESID 331 (A): 0.409 -0.203 -0.811 -0.015 -0.394 -0.098 RESID 332 (E): -1.000 -0.834 -0.746 -0.350 -1.019 -0.019 RESID 333 (K): -2.011 -0.112 0.499 -1.150 -1.044 -0.329 RESID 334 (E): 0.442 0.138 0.387 -0.130 -0.499 -0.476 RESID 335 (L): -2.472 -0.055 0.211 0.671 0.821 0.065 RESID 336 (E): -0.631 0.242 -0.252 -0.129 0.703 0.334 RESID 337 (S): -2.522 0.120 -2.242 -1.006 0.355 0.102 RESID 338 (H): -2.864 0.782 -2.651 -3.917 -0.900 -0.487 RESID 339 (S): 0.128 1.262 -0.636 -1.266 1.043 -0.530 RESID 340 (S): -0.163 0.060 -0.232 -0.465 1.290 0.694 RESID 341 (W): -0.078 -0.007 -0.896 -1.314 -0.273 -0.089 RESID 342 (Y): 3.926 -0.315 -0.175 2.555 1.125 0.397 RESID 343 (A): 2.611 -0.165 ----- 0.810 -0.347 -0.713 RESID 344 (P): ----- -0.007 0.250 0.716 -0.435 ----- RESID 345 (E): -1.660 -0.049 -0.086 0.511 0.478 -0.131 RESID 346 (A): -0.544 -0.056 -0.040 0.034 0.206 -0.240 RESID 347 (L): -2.415 -0.514 -0.259 0.221 -0.471 -0.258 RESID 348 (Q): -0.847 -0.025 -0.284 0.802 0.315 -0.426 RESID 349 (K): -2.067 -0.074 -0.810 0.251 -0.337 -0.426 RESID 350 (W): -1.815 -0.077 0.712 0.398 -0.300 -0.335 RESID 351 (L): -0.371 0.842 -0.679 1.095 0.938 0.017 RESID 352 (Q): -2.839 0.080 0.003 0.154 -0.450 -0.379 RESID 353 (L): 1.347 0.033 -0.611 0.084 0.878 -0.192 RESID 354 (T): -1.499 -0.219 -0.710 -0.612 0.298 -0.356 RESID 355 (H): -3.119 0.321 1.425 -1.116 -2.263 -0.316 RESID 356 (E): -0.915 0.111 0.102 -0.285 -0.650 -0.300 RESID 357 (V): -0.171 -0.117 -0.624 0.112 -0.147 0.180 RESID 358 (E): -1.556 -0.151 -0.832 -0.556 -0.078 -0.125 RESID 359 (V): -0.520 0.296 -0.926 0.005 0.399 -0.092 RESID 360 (Q): -0.221 0.228 -0.126 -0.480 -0.274 -0.258 RESID 361 (Y): -0.153 0.015 -0.459 0.870 0.877 0.094 RESID 362 (Y): -2.479 0.546 0.192 0.294 -0.286 0.650 RESID 363 (N): 0.278 0.242 0.017 0.620 0.284 -0.003 RESID 364 (I): 0.357 0.089 0.363 -1.023 -0.140 -0.302 RESID 365 (K): 1.648 -0.124 0.596 -0.210 -0.226 -0.198 RESID 366 (K): -1.196 0.115 ----- -0.223 0.698 0.205 RESID 367 (Q): ----- 0.238 0.265 -0.639 0.112 ----- RESID 368 (N): -0.067 0.118 -0.354 -0.789 0.033 0.093 RESID 369 (A): 0.267 0.121 -0.204 -0.441 -0.198 -0.495 RESID 370 (E): -0.681 0.031 -0.819 0.199 0.140 -0.037 RESID 371 (K): -2.041 0.159 -1.068 -0.359 0.029 -0.170 RESID 372 (Q): -1.745 0.046 -0.325 -0.007 0.089 -0.537 RESID 373 (L): -0.188 0.196 -0.694 -0.378 0.127 -0.546 RESID 374 (L): -0.150 0.112 0.499 -0.311 -0.334 -0.168 RESID 375 (V): -0.834 0.113 1.175 0.051 0.226 -0.528 RESID 376 (A): 1.324 0.159 0.343 -1.042 0.100 -0.607 RESID 377 (K): -0.534 0.172 -0.463 -1.052 0.305 0.199 RESID 378 (E): 0.378 0.109 -0.638 -0.729 0.261 0.086 RESID 379 (G): 0.412 ----- -0.724 -0.653 ----- -0.337 RESID 380 (A): -1.291 0.177 0.425 -0.608 -0.244 -0.138 RESID 381 (E): -0.049 0.060 -0.915 -0.393 0.525 0.245 RESID 382 (K): -0.508 0.068 -0.585 -0.387 -0.203 0.087 RESID 383 (I): -0.896 0.137 0.120 -1.368 -0.492 -0.722 RESID 384 (K): 3.906 -0.064 1.477 0.761 -0.734 0.311 RESID 385 (K): -3.797 -0.126 0.457 0.002 0.169 -0.371 RESID 386 (K): -0.294 -0.429 -0.351 1.473 -1.666 -0.444 DATA CS_STAT_INFO N RMS: 1.541 ppm Count: 74 Average Difference: 0.407 +/- 1.497 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 79 Average Difference: -0.072 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.706 ppm Count: 75 Average Difference: 0.138 +/- 0.697 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 78 Average Difference: 0.082 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 77 Average Difference: -0.068 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 74 Average Difference: 0.106 +/- 0.345 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.729 -0.208 RESID -4 (S): CA 58.261 58.261 58.156 0.105 RESID -4 (S): CB 64.002 64.002 63.637 0.365 RESID -3 (H): HA 4.717 4.717 4.373 0.344 RESID -3 (H): C 174.662 174.662 175.230 -0.568 RESID -3 (H): CA 56.091 56.091 57.200 -1.109 RESID -3 (H): CB 29.675 29.675 30.224 -0.550 RESID -2 (M): N 121.235 121.235 115.029 6.206 RESID -2 (M): HA 4.462 4.462 4.224 0.238 RESID -2 (M): C 175.834 175.834 174.948 0.886 RESID -2 (M): CA 55.717 55.717 55.455 0.262 RESID -2 (M): CB 32.983 32.983 31.312 1.671 RESID -2 (M): H 8.348 8.348 8.110 0.238 RESID -1 (A): N 124.911 124.911 124.069 0.842 RESID -1 (A): HA 4.361 4.361 4.246 0.115 RESID -1 (A): C 177.770 177.770 177.078 0.692 RESID -1 (A): CA 52.906 52.906 52.915 -0.009 RESID -1 (A): CB 19.137 19.137 18.205 0.932 RESID -1 (A): H 8.329 8.329 8.195 0.134 RESID 313 (R): N 121.917 121.917 124.364 -2.447 RESID 313 (R): HA 4.314 4.314 4.218 0.096 RESID 313 (R): C 176.819 176.819 177.138 -0.319 RESID 313 (R): CA 57.182 57.182 57.986 -0.804 RESID 313 (R): CB 30.431 30.431 30.105 0.326 RESID 313 (R): H 8.258 8.258 8.425 -0.167 RESID 314 (Q): N 119.974 119.974 119.036 0.938 RESID 314 (Q): HA 4.248 4.248 4.157 0.091 RESID 314 (Q): C 176.361 176.361 176.967 -0.606 RESID 314 (Q): CA 57.197 57.197 57.893 -0.696 RESID 314 (Q): CB 29.056 29.056 27.832 1.224 RESID 314 (Q): H 8.187 8.187 8.503 -0.316 RESID 315 (K): N 120.673 120.673 120.845 -0.172 RESID 315 (K): HA 4.212 4.212 3.972 0.240 RESID 315 (K): C 177.006 177.006 178.204 -1.198 RESID 315 (K): CA 57.392 57.392 58.198 -0.806 RESID 315 (K): CB 32.865 32.865 31.411 1.454 RESID 315 (K): H 8.038 8.038 7.568 0.470 RESID 316 (Y): N 119.387 119.387 117.960 1.427 RESID 316 (Y): HA 4.561 4.561 4.092 0.469 RESID 316 (Y): C 176.683 176.683 176.942 -0.259 RESID 316 (Y): CA 58.656 58.656 59.078 -0.422 RESID 316 (Y): CB 38.555 38.555 36.467 2.088 RESID 316 (Y): H 8.015 8.015 7.621 0.394 RESID 317 (A): N 123.397 123.397 122.282 1.115 RESID 317 (A): HA 4.270 4.270 3.765 0.505 RESID 317 (A): C 179.078 179.078 179.216 -0.138 RESID 317 (A): CA 54.082 54.082 55.091 -1.009 RESID 317 (A): CB 18.580 18.580 17.805 0.775 RESID 317 (A): H 8.289 8.289 7.278 1.011 RESID 318 (E): N 118.248 118.248 117.146 1.102 RESID 318 (E): HA 4.045 4.045 3.931 0.114 RESID 318 (E): C 178.246 178.246 178.892 -0.646 RESID 318 (E): CA 59.704 59.704 59.537 0.167 RESID 318 (E): CB 29.362 29.362 28.986 0.376 RESID 318 (E): H 8.518 8.518 8.192 0.326 RESID 319 (E): N 119.028 119.028 119.912 -0.884 RESID 319 (E): HA 4.146 4.146 4.062 0.084 RESID 319 (E): C 178.908 178.908 179.100 -0.192 RESID 319 (E): CA 59.230 59.230 59.035 0.195 RESID 319 (E): CB 29.337 29.337 29.223 0.114 RESID 319 (E): H 8.294 8.294 7.588 0.706 RESID 320 (E): N 119.863 119.863 119.157 0.706 RESID 320 (E): HA 4.114 4.114 4.106 0.008 RESID 320 (E): C 178.467 178.467 179.468 -1.001 RESID 320 (E): CA 59.230 59.230 59.342 -0.112 RESID 320 (E): CB 29.334 29.334 29.616 -0.282 RESID 320 (E): H 8.129 8.129 8.291 -0.162 RESID 321 (L): N 119.201 119.201 117.739 1.462 RESID 321 (L): HA 4.180 4.180 4.094 0.086 RESID 321 (L): C 179.401 179.401 179.040 0.361 RESID 321 (L): CA 57.849 57.849 58.611 -0.762 RESID 321 (L): CB 41.682 41.682 41.039 0.643 RESID 321 (L): H 8.046 8.046 8.587 -0.541 RESID 322 (E): N 118.917 118.917 119.526 -0.609 RESID 322 (E): HA 4.127 4.127 3.981 0.146 RESID 322 (E): C 178.942 178.942 179.018 -0.076 RESID 322 (E): CA 59.319 59.319 59.372 -0.053 RESID 322 (E): CB 28.763 28.763 29.570 -0.807 RESID 322 (E): H 8.076 8.076 8.129 -0.053 RESID 323 (Q): N 118.136 118.136 119.190 -1.054 RESID 323 (Q): HA 4.131 4.131 4.097 0.034 RESID 323 (Q): C 179.146 179.146 178.752 0.394 RESID 323 (Q): CA 59.052 59.052 58.734 0.318 RESID 323 (Q): CB 28.290 28.290 28.999 -0.709 RESID 323 (Q): H 7.837 7.837 8.100 -0.263 RESID 324 (V): N 121.469 121.469 120.618 0.851 RESID 324 (V): HA 3.694 3.694 3.797 -0.103 RESID 324 (V): C 177.431 177.431 177.255 0.176 RESID 324 (V): CA 66.456 66.456 64.970 1.486 RESID 324 (V): CB 31.540 31.540 31.481 0.059 RESID 324 (V): H 8.019 8.019 8.417 -0.398 RESID 325 (R): N 119.067 119.067 120.828 -1.761 RESID 325 (R): HA 3.869 3.869 3.908 -0.039 RESID 325 (R): C 178.908 178.908 178.076 0.832 RESID 325 (R): CA 60.402 60.402 60.280 0.122 RESID 325 (R): CB 30.135 30.135 30.105 0.030 RESID 325 (R): H 8.382 8.382 8.220 0.162 RESID 326 (E): N 117.907 117.907 118.375 -0.468 RESID 326 (E): HA 4.167 4.167 4.154 0.013 RESID 326 (E): C 178.620 178.620 178.916 -0.296 RESID 326 (E): CA 59.052 59.052 58.885 0.167 RESID 326 (E): CB 29.176 29.176 29.216 -0.040 RESID 326 (E): H 8.086 8.086 8.125 -0.039 RESID 327 (A): N 123.254 123.254 123.012 0.242 RESID 327 (A): HA 4.164 4.164 4.057 0.107 RESID 327 (A): C 180.845 180.845 179.645 1.200 RESID 327 (A): CA 55.352 55.352 55.230 0.122 RESID 327 (A): CB 17.593 17.593 18.725 -1.132 RESID 327 (A): H 8.012 8.012 8.284 -0.272 RESID 328 (L): N 119.188 119.188 119.526 -0.338 RESID 328 (L): HA 4.194 4.194 4.215 -0.021 RESID 328 (L): C 179.537 179.537 178.869 0.668 RESID 328 (L): CA 57.927 57.927 57.879 0.048 RESID 328 (L): CB 41.590 41.590 41.846 -0.256 RESID 328 (L): H 8.547 8.547 8.450 0.097 RESID 329 (R): N 120.052 120.052 119.583 0.469 RESID 329 (R): HA 4.197 4.197 4.463 -0.266 RESID 329 (R): C 179.435 179.435 178.908 0.527 RESID 329 (R): CA 59.445 59.445 58.493 0.952 RESID 329 (R): CB 30.075 30.075 29.375 0.700 RESID 329 (R): H 8.255 8.255 8.112 0.143 RESID 330 (K): N 119.711 119.711 120.612 -0.901 RESID 330 (K): HA 4.013 4.013 4.029 -0.016 RESID 330 (K): C 178.976 178.976 178.516 0.460 RESID 330 (K): CA 59.849 59.849 59.614 0.235 RESID 330 (K): CB 32.230 32.230 32.419 -0.189 RESID 330 (K): H 8.070 8.070 8.132 -0.062 RESID 331 (A): N 122.193 122.193 121.509 0.684 RESID 331 (A): HA 4.125 4.125 4.040 0.085 RESID 331 (A): C 179.282 179.282 179.838 -0.556 RESID 331 (A): CA 54.961 54.961 55.243 -0.282 RESID 331 (A): CB 17.874 17.874 18.119 -0.244 RESID 331 (A): H 8.157 8.157 8.057 0.100 RESID 332 (E): N 117.825 117.825 119.129 -1.304 RESID 332 (E): HA 3.579 3.579 4.331 -0.752 RESID 332 (E): C 178.110 178.110 179.206 -1.096 RESID 332 (E): CA 59.676 59.676 60.085 -0.409 RESID 332 (E): CB 28.755 28.755 29.771 -1.016 RESID 332 (E): H 8.327 8.327 8.606 -0.279 RESID 333 (K): N 117.578 117.578 118.794 -1.216 RESID 333 (K): HA 4.062 4.062 4.156 -0.094 RESID 333 (K): C 179.622 179.622 179.282 0.340 RESID 333 (K): CA 58.316 58.316 59.770 -1.454 RESID 333 (K): CB 31.671 31.671 32.544 -0.872 RESID 333 (K): H 7.729 7.729 8.269 -0.540 RESID 334 (E): N 120.301 120.301 118.739 1.562 RESID 334 (E): HA 4.135 4.135 3.995 0.140 RESID 334 (E): C 179.078 179.078 178.761 0.317 RESID 334 (E): CA 58.874 58.874 59.082 -0.208 RESID 334 (E): CB 28.957 28.957 29.288 -0.331 RESID 334 (E): H 7.926 7.926 8.097 -0.171 RESID 335 (L): N 120.877 120.877 123.002 -2.125 RESID 335 (L): HA 3.969 3.969 4.084 -0.115 RESID 335 (L): C 179.061 179.061 178.904 0.157 RESID 335 (L): CA 57.901 57.901 57.032 0.869 RESID 335 (L): CB 41.515 41.515 40.764 0.751 RESID 335 (L): H 8.181 8.181 8.173 0.008 RESID 336 (E): N 117.199 117.199 118.123 -0.924 RESID 336 (E): HA 3.984 3.984 3.740 0.244 RESID 336 (E): C 178.263 178.263 178.503 -0.240 RESID 336 (E): CA 58.625 58.625 59.105 -0.480 RESID 336 (E): CB 29.368 29.368 28.902 0.466 RESID 336 (E): H 8.139 8.139 8.244 -0.105 RESID 337 (S): N 112.635 112.635 113.708 -1.073 RESID 337 (S): HA 4.334 4.334 4.288 0.046 RESID 337 (S): C 174.747 174.747 176.705 -1.958 RESID 337 (S): CA 59.888 59.888 60.517 -0.628 RESID 337 (S): CB 63.634 63.634 63.481 0.153 RESID 337 (S): H 7.787 7.787 7.736 0.051 RESID 338 (H): N 118.553 118.553 121.556 -3.003 RESID 338 (H): HA 4.754 4.754 4.357 0.397 RESID 338 (H): C 174.730 174.730 177.079 -2.349 RESID 338 (H): CA 55.223 55.223 58.427 -3.204 RESID 338 (H): CB 28.533 28.533 30.003 -1.470 RESID 338 (H): H 7.829 7.829 8.050 -0.221 RESID 339 (S): N 115.449 115.449 115.638 -0.189 RESID 339 (S): HA 4.341 4.341 2.567 1.774 RESID 339 (S): C 175.087 175.087 175.626 -0.539 RESID 339 (S): CA 60.223 60.223 61.596 -1.373 RESID 339 (S): CB 63.446 63.446 62.488 0.958 RESID 339 (S): H 7.968 7.968 8.407 -0.439 RESID 340 (S): N 115.492 115.492 115.598 -0.106 RESID 340 (S): HA 4.422 4.422 4.214 0.208 RESID 340 (S): C 174.509 174.509 175.002 -0.493 RESID 340 (S): CA 59.193 59.193 59.689 -0.496 RESID 340 (S): CB 63.502 63.502 62.685 0.817 RESID 340 (S): H 8.130 8.130 7.694 0.436 RESID 341 (W): N 121.143 121.143 119.840 1.303 RESID 341 (W): HA 4.598 4.598 4.577 0.021 RESID 341 (W): C 175.444 175.444 176.062 -0.618 RESID 341 (W): CA 57.187 57.187 57.955 -0.768 RESID 341 (W): CB 29.442 29.442 29.754 -0.312 RESID 341 (W): H 7.940 7.940 7.874 0.066 RESID 342 (Y): N 118.917 118.917 115.282 3.635 RESID 342 (Y): HA 4.574 4.574 4.807 -0.233 RESID 342 (Y): C 174.577 174.577 174.578 -0.001 RESID 342 (Y): CA 57.251 57.251 54.949 2.302 RESID 342 (Y): CB 39.425 39.425 38.153 1.272 RESID 342 (Y): H 7.495 7.495 7.218 0.277 RESID 343 (A): N 125.090 125.090 122.542 2.548 RESID 343 (A): HA 4.552 4.552 4.772 -0.220 RESID 343 (A): CA 51.139 51.139 50.008 1.131 RESID 343 (A): CB 17.985 17.985 18.379 -0.394 RESID 343 (A): H 7.923 7.923 8.590 -0.667 RESID 344 (P): HA 4.296 4.296 4.259 0.037 RESID 344 (P): C 178.280 178.280 178.157 0.123 RESID 344 (P): CA 65.382 65.382 64.737 0.645 RESID 344 (P): CB 31.493 31.493 31.919 -0.426 RESID 345 (E): N 117.313 117.313 118.770 -1.457 RESID 345 (E): HA 4.111 4.111 4.110 0.001 RESID 345 (E): C 178.144 178.144 178.681 -0.537 RESID 345 (E): CA 59.592 59.592 59.297 0.295 RESID 345 (E): CB 28.923 28.923 28.545 0.378 RESID 345 (E): H 8.810 8.810 8.919 -0.109 RESID 346 (A): N 121.742 121.742 122.355 -0.613 RESID 346 (A): HA 4.152 4.152 4.199 -0.047 RESID 346 (A): C 179.384 179.384 179.504 -0.120 RESID 346 (A): CA 54.977 54.977 54.949 0.028 RESID 346 (A): CB 18.480 18.480 18.322 0.158 RESID 346 (A): H 7.854 7.854 7.760 0.094 RESID 347 (L): N 118.053 118.053 121.051 -2.998 RESID 347 (L): HA 3.829 3.829 4.266 -0.437 RESID 347 (L): C 178.654 178.654 178.802 -0.148 RESID 347 (L): CA 58.166 58.166 58.109 0.057 RESID 347 (L): CB 41.714 41.714 41.903 -0.189 RESID 347 (L): H 7.731 7.731 8.220 -0.489 RESID 348 (Q): N 118.359 118.359 119.051 -0.692 RESID 348 (Q): HA 4.026 4.026 4.002 0.024 RESID 348 (Q): C 178.586 178.586 178.625 -0.039 RESID 348 (Q): CA 59.631 59.631 59.732 -0.101 RESID 348 (Q): CB 28.347 28.347 28.716 -0.369 RESID 348 (Q): H 8.070 8.070 8.729 -0.659 RESID 349 (K): N 118.713 118.713 119.500 -0.787 RESID 349 (K): HA 4.130 4.130 4.076 0.054 RESID 349 (K): C 178.331 178.331 178.750 -0.419 RESID 349 (K): CA 59.113 59.113 59.246 -0.133 RESID 349 (K): CB 31.832 31.832 32.390 -0.558 RESID 349 (K): H 7.892 7.892 8.033 -0.141 RESID 350 (W): N 120.914 120.914 123.371 -2.457 RESID 350 (W): HA 4.265 4.265 4.315 -0.050 RESID 350 (W): C 179.095 179.095 178.036 1.059 RESID 350 (W): CA 61.446 61.446 61.251 0.195 RESID 350 (W): CB 29.068 29.068 29.448 -0.380 RESID 350 (W): H 8.231 8.231 8.670 -0.439 RESID 351 (L): N 120.893 120.893 121.138 -0.245 RESID 351 (L): HA 4.191 4.191 3.409 0.782 RESID 351 (L): C 178.484 178.484 179.105 -0.621 RESID 351 (L): CA 57.888 57.888 56.711 1.177 RESID 351 (L): CB 41.629 41.629 40.713 0.916 RESID 351 (L): H 8.763 8.763 8.847 -0.084 RESID 352 (Q): N 116.806 116.806 119.665 -2.859 RESID 352 (Q): HA 4.035 4.035 3.926 0.109 RESID 352 (Q): C 178.603 178.603 178.681 -0.078 RESID 352 (Q): CA 59.397 59.397 59.405 -0.008 RESID 352 (Q): CB 28.288 28.288 28.724 -0.436 RESID 352 (Q): H 8.027 8.027 8.088 -0.061 RESID 353 (L): N 120.958 120.958 119.092 1.866 RESID 353 (L): HA 4.118 4.118 4.125 -0.007 RESID 353 (L): C 178.654 178.654 179.138 -0.484 RESID 353 (L): CA 58.294 58.294 58.268 0.026 RESID 353 (L): CB 42.009 42.009 41.690 0.319 RESID 353 (L): H 8.329 8.329 8.493 -0.164 RESID 354 (T): N 111.769 111.769 114.373 -2.604 RESID 354 (T): HA 3.629 3.629 3.849 -0.220 RESID 354 (T): C 176.038 176.038 176.349 -0.311 RESID 354 (T): CA 66.424 66.424 67.408 -0.984 RESID 354 (T): CB 68.479 68.479 68.081 0.398 RESID 354 (T): H 8.176 8.176 8.461 -0.285 RESID 355 (H): N 118.801 118.801 121.602 -2.801 RESID 355 (H): HA 4.431 4.431 4.110 0.321 RESID 355 (H): C 178.586 178.586 177.200 1.386 RESID 355 (H): CA 59.087 59.087 60.171 -1.084 RESID 355 (H): CB 27.969 27.969 30.236 -2.267 RESID 355 (H): H 8.091 8.091 8.471 -0.380 RESID 356 (E): N 119.019 119.019 120.240 -1.221 RESID 356 (E): HA 3.984 3.984 3.946 0.038 RESID 356 (E): C 179.129 179.129 178.974 0.155 RESID 356 (E): CA 59.448 59.448 59.738 -0.290 RESID 356 (E): CB 28.901 28.901 29.584 -0.683 RESID 356 (E): H 8.050 8.050 8.184 -0.134 RESID 357 (V): N 119.455 119.455 119.751 -0.296 RESID 357 (V): HA 3.591 3.591 3.643 -0.052 RESID 357 (V): C 177.516 177.516 177.926 -0.410 RESID 357 (V): CA 66.685 66.685 66.587 0.098 RESID 357 (V): CB 31.526 31.526 31.766 -0.240 RESID 357 (V): H 8.196 8.196 8.292 -0.096 RESID 358 (E): N 119.514 119.514 121.045 -1.531 RESID 358 (E): HA 4.106 4.106 4.305 -0.199 RESID 358 (E): C 178.263 178.263 179.005 -0.742 RESID 358 (E): CA 59.453 59.453 60.205 -0.752 RESID 358 (E): CB 29.347 29.347 29.681 -0.334 RESID 358 (E): H 8.002 8.002 8.066 -0.064 RESID 359 (V): N 118.478 118.478 119.846 -1.368 RESID 359 (V): HA 3.694 3.694 3.425 0.269 RESID 359 (V): C 177.040 177.040 178.318 -1.278 RESID 359 (V): CA 66.626 66.626 66.241 0.385 RESID 359 (V): CB 31.684 31.684 31.347 0.337 RESID 359 (V): H 8.071 8.071 8.156 -0.085 RESID 360 (Q): N 119.545 119.545 119.866 -0.321 RESID 360 (Q): HA 4.205 4.205 4.001 0.204 RESID 360 (Q): C 178.331 178.331 178.420 -0.089 RESID 360 (Q): CA 58.545 58.545 58.655 -0.110 RESID 360 (Q): CB 28.031 28.031 28.085 -0.054 RESID 360 (Q): H 8.042 8.042 8.491 -0.449 RESID 361 (Y): N 120.168 120.168 120.892 -0.724 RESID 361 (Y): HA 4.145 4.145 4.087 0.058 RESID 361 (Y): C 177.176 177.176 177.562 -0.386 RESID 361 (Y): CA 61.552 61.552 60.721 0.831 RESID 361 (Y): CB 38.384 38.384 37.272 1.112 RESID 361 (Y): H 8.710 8.710 8.655 0.055 RESID 362 (Y): N 118.639 118.639 120.708 -2.069 RESID 362 (Y): HA 4.028 4.028 3.493 0.535 RESID 362 (Y): C 177.686 177.686 177.350 0.336 RESID 362 (Y): CA 61.787 61.787 61.478 0.309 RESID 362 (Y): CB 37.755 37.755 37.885 -0.130 RESID 362 (Y): H 8.433 8.433 7.628 0.805 RESID 363 (N): N 117.878 117.878 116.978 0.900 RESID 363 (N): HA 4.398 4.398 4.141 0.257 RESID 363 (N): C 177.940 177.940 177.605 0.335 RESID 363 (N): CA 56.601 56.601 55.782 0.819 RESID 363 (N): CB 38.384 38.384 38.149 0.235 RESID 363 (N): H 8.311 8.311 8.186 0.125 RESID 364 (I): N 121.461 121.461 120.350 1.111 RESID 364 (I): HA 3.774 3.774 3.541 0.233 RESID 364 (I): C 178.212 178.212 177.535 0.677 RESID 364 (I): CA 64.769 64.769 65.722 -0.953 RESID 364 (I): CB 37.884 37.884 37.938 -0.054 RESID 364 (I): H 8.189 8.189 8.507 -0.318 RESID 365 (K): N 120.817 120.817 119.232 1.585 RESID 365 (K): HA 3.913 3.913 4.014 -0.101 RESID 365 (K): C 179.401 179.401 178.949 0.452 RESID 365 (K): CA 59.156 59.156 59.377 -0.221 RESID 365 (K): CB 31.694 31.694 31.892 -0.198 RESID 365 (K): H 8.100 8.100 8.324 -0.224 RESID 366 (K): N 120.285 120.285 121.229 -0.944 RESID 366 (K): HA 3.956 3.956 3.884 0.072 RESID 366 (K): CA 59.319 59.319 59.303 0.016 RESID 366 (K): CB 32.315 32.315 31.519 0.796 RESID 366 (K): H 8.317 8.317 8.129 0.188 RESID 367 (Q): HA 4.130 4.130 3.922 0.208 RESID 367 (Q): C 178.586 178.586 178.453 0.133 RESID 367 (Q): CA 58.629 58.629 58.871 -0.242 RESID 367 (Q): CB 28.663 28.663 28.162 0.501 RESID 368 (N): N 117.903 117.903 118.209 -0.306 RESID 368 (N): HA 4.523 4.523 4.394 0.130 RESID 368 (N): C 177.125 177.125 177.439 -0.314 RESID 368 (N): CA 55.845 55.845 56.259 -0.414 RESID 368 (N): CB 38.525 38.525 38.452 0.073 RESID 368 (N): H 8.286 8.286 8.359 -0.073 RESID 369 (A): N 123.422 123.422 122.697 0.725 RESID 369 (A): HA 4.174 4.174 4.025 0.149 RESID 369 (A): C 179.690 179.690 179.983 -0.293 RESID 369 (A): CA 55.001 55.001 55.312 -0.311 RESID 369 (A): CB 18.062 18.062 18.095 -0.033 RESID 369 (A): H 8.127 8.127 8.506 -0.379 RESID 370 (E): N 117.752 117.752 118.109 -0.357 RESID 370 (E): HA 4.035 4.035 3.983 0.052 RESID 370 (E): C 178.535 178.535 179.107 -0.572 RESID 370 (E): CA 59.314 59.314 59.199 0.115 RESID 370 (E): CB 29.254 29.254 29.178 0.076 RESID 370 (E): H 8.267 8.267 8.345 -0.078 RESID 371 (K): N 118.542 118.542 120.617 -2.075 RESID 371 (K): HA 4.094 4.094 3.926 0.168 RESID 371 (K): C 178.246 178.246 178.989 -0.743 RESID 371 (K): CA 59.319 59.319 59.408 -0.089 RESID 371 (K): CB 32.321 32.321 32.409 -0.088 RESID 371 (K): H 7.961 7.961 7.985 -0.024 RESID 372 (Q): N 116.974 116.974 119.124 -2.150 RESID 372 (Q): HA 4.078 4.078 4.008 0.070 RESID 372 (Q): C 178.314 178.314 178.573 -0.259 RESID 372 (Q): CA 58.522 58.522 58.846 -0.324 RESID 372 (Q): CB 28.409 28.409 28.542 -0.133 RESID 372 (Q): H 7.913 7.913 8.464 -0.551 RESID 373 (L): N 120.206 120.206 119.847 0.359 RESID 373 (L): HA 4.135 4.135 3.930 0.205 RESID 373 (L): C 178.569 178.569 179.534 -0.965 RESID 373 (L): CA 57.501 57.501 57.818 -0.317 RESID 373 (L): CB 41.795 41.795 41.629 0.166 RESID 373 (L): H 7.940 7.940 8.573 -0.633 RESID 374 (L): N 119.726 119.726 119.749 -0.023 RESID 374 (L): HA 4.085 4.085 4.076 0.009 RESID 374 (L): C 179.197 179.197 178.811 0.386 RESID 374 (L): CA 57.659 57.659 57.992 -0.333 RESID 374 (L): CB 41.743 41.743 41.698 0.045 RESID 374 (L): H 7.912 7.912 7.891 0.021 RESID 375 (V): N 118.393 118.393 119.433 -1.040 RESID 375 (V): HA 3.840 3.840 3.862 -0.022 RESID 375 (V): C 178.331 178.331 177.386 0.945 RESID 375 (V): CA 65.312 65.312 65.635 -0.323 RESID 375 (V): CB 31.917 31.917 31.565 0.352 RESID 375 (V): H 7.951 7.951 8.377 -0.426 RESID 376 (A): N 123.662 123.662 121.973 1.689 RESID 376 (A): HA 4.227 4.227 4.105 0.122 RESID 376 (A): C 179.605 179.605 179.053 0.552 RESID 376 (A): CA 54.242 54.242 55.221 -0.979 RESID 376 (A): CB 18.281 18.281 18.267 0.014 RESID 376 (A): H 7.987 7.987 8.800 -0.813 RESID 377 (K): N 119.027 119.027 119.920 -0.893 RESID 377 (K): HA 4.144 4.144 3.953 0.191 RESID 377 (K): C 178.314 178.314 178.574 -0.260 RESID 377 (K): CA 58.634 58.634 59.898 -1.264 RESID 377 (K): CB 32.704 32.704 32.495 0.209 RESID 377 (K): H 8.257 8.257 8.098 0.159 RESID 378 (E): N 119.232 119.232 117.461 1.771 RESID 378 (E): HA 4.139 4.139 4.041 0.098 RESID 378 (E): C 178.637 178.637 179.117 -0.480 RESID 378 (E): CA 58.573 58.573 59.049 -0.476 RESID 378 (E): CB 29.501 29.501 29.008 0.493 RESID 378 (E): H 8.303 8.303 8.214 0.089 RESID 379 (G): N 107.435 107.435 107.966 -0.531 RESID 379 (G): C 175.189 175.189 175.834 -0.645 RESID 379 (G): CA 46.390 46.390 46.917 -0.527 RESID 379 (G): H 8.283 8.283 8.318 -0.035 RESID 380 (A): N 123.157 123.157 124.313 -1.156 RESID 380 (A): HA 4.225 4.225 4.433 -0.208 RESID 380 (A): C 179.197 179.197 178.792 0.405 RESID 380 (A): CA 54.058 54.058 54.234 -0.177 RESID 380 (A): CB 18.530 18.530 18.712 -0.182 RESID 380 (A): H 8.035 8.035 8.034 0.001 RESID 381 (E): N 117.199 117.199 117.203 -0.004 RESID 381 (E): HA 4.176 4.176 4.165 0.011 RESID 381 (E): C 177.821 177.821 178.033 -0.212 RESID 381 (E): CA 58.066 58.066 58.112 -0.046 RESID 381 (E): CB 29.613 29.613 29.592 0.021 RESID 381 (E): H 8.147 8.147 8.083 0.064 RESID 382 (K): N 118.829 118.829 118.989 -0.160 RESID 382 (K): HA 4.192 4.192 4.236 -0.044 RESID 382 (K): C 177.686 177.686 177.532 0.154 RESID 382 (K): CA 58.066 58.066 58.208 -0.142 RESID 382 (K): CB 32.605 32.605 33.171 -0.566 RESID 382 (K): H 7.910 7.910 7.849 0.061 RESID 383 (I): N 117.650 117.650 118.106 -0.456 RESID 383 (I): HA 4.087 4.087 4.035 0.052 RESID 383 (I): C 176.616 176.616 175.886 0.730 RESID 383 (I): CA 62.106 62.106 62.842 -0.736 RESID 383 (I): CB 38.325 38.325 39.355 -1.030 RESID 383 (I): H 7.627 7.627 8.447 -0.820 RESID 384 (K): N 122.040 122.040 116.625 5.415 RESID 384 (K): HA 4.263 4.263 4.509 -0.246 RESID 384 (K): C 176.565 176.565 174.050 2.515 RESID 384 (K): CA 56.919 56.919 55.678 1.241 RESID 384 (K): CB 32.800 32.800 34.257 -1.457 RESID 384 (K): H 7.880 7.880 7.924 -0.044 RESID 385 (K): N 120.437 120.437 122.558 -2.121 RESID 385 (K): HA 4.334 4.334 4.569 -0.235 RESID 385 (K): C 176.106 176.106 175.764 0.342 RESID 385 (K): CA 56.351 56.351 55.677 0.674 RESID 385 (K): CB 33.068 33.068 34.588 -1.520 RESID 385 (K): H 7.927 7.927 8.540 -0.613 RESID 386 (K): N 122.228 122.228 123.817 -1.589 RESID 386 (K): HA 4.327 4.327 4.625 -0.298 RESID 386 (K): C 175.325 175.325 176.978 -1.653 RESID 386 (K): CA 56.646 56.646 55.884 0.762 RESID 386 (K): CB 33.002 33.002 33.631 -0.629 RESID 386 (K): H 8.085 8.085 8.604 -0.519 N HA C CA CB H RESID -3 (H): ----- 0.344 -0.568 -1.109 -0.550 ----- RESID -2 (M): 6.206 0.238 0.886 0.262 1.671 0.238 RESID -1 (A): 0.842 0.115 0.692 -0.009 0.932 0.134 RESID 313 (R): -2.447 0.096 -0.319 -0.804 0.326 -0.167 RESID 314 (Q): 0.938 0.091 -0.606 -0.696 1.224 -0.316 RESID 315 (K): -0.172 0.240 -1.198 -0.806 1.454 0.470 RESID 316 (Y): 1.427 0.469 -0.259 -0.422 2.088 0.394 RESID 317 (A): 1.115 0.505 -0.138 -1.009 0.775 1.011 RESID 318 (E): 1.102 0.114 -0.646 0.167 0.376 0.326 RESID 319 (E): -0.884 0.084 -0.192 0.195 0.114 0.706 RESID 320 (E): 0.706 0.008 -1.001 -0.112 -0.282 -0.162 RESID 321 (L): 1.462 0.086 0.361 -0.762 0.643 -0.541 RESID 322 (E): -0.609 0.146 -0.076 -0.053 -0.807 -0.053 RESID 323 (Q): -1.054 0.034 0.394 0.318 -0.709 -0.263 RESID 324 (V): 0.851 -0.103 0.176 1.486 0.059 -0.398 RESID 325 (R): -1.761 -0.039 0.832 0.122 0.030 0.162 RESID 326 (E): -0.468 0.013 -0.296 0.167 -0.040 -0.039 RESID 327 (A): 0.242 0.107 1.200 0.122 -1.132 -0.272 RESID 328 (L): -0.338 -0.021 0.668 0.048 -0.256 0.097 RESID 329 (R): 0.469 -0.266 0.527 0.952 0.700 0.143 RESID 330 (K): -0.901 -0.016 0.460 0.235 -0.189 -0.062 RESID 331 (A): 0.684 0.085 -0.556 -0.282 -0.244 0.100 RESID 332 (E): -1.304 -0.752 -1.096 -0.409 -1.016 -0.279 RESID 333 (K): -1.216 -0.094 0.340 -1.454 -0.872 -0.540 RESID 334 (E): 1.562 0.140 0.317 -0.208 -0.331 -0.171 RESID 335 (L): -2.125 -0.115 0.157 0.869 0.751 0.008 RESID 336 (E): -0.924 0.244 -0.240 -0.480 0.466 -0.105 RESID 337 (S): -1.073 0.046 -1.958 -0.628 0.153 0.051 RESID 338 (H): -3.003 0.397 -2.349 -3.204 -1.470 -0.221 RESID 339 (S): -0.189 1.774 -0.539 -1.373 0.958 -0.439 RESID 340 (S): -0.106 0.208 -0.493 -0.496 0.817 0.436 RESID 341 (W): 1.303 0.021 -0.618 -0.768 -0.312 0.066 RESID 342 (Y): 3.635 -0.233 -0.001 2.302 1.272 0.277 RESID 343 (A): 2.548 -0.220 ----- 1.131 -0.394 -0.667 RESID 344 (P): ----- 0.037 0.123 0.645 -0.426 ----- RESID 345 (E): -1.457 0.001 -0.537 0.295 0.378 -0.109 RESID 346 (A): -0.613 -0.047 -0.120 0.028 0.158 0.094 RESID 347 (L): -2.998 -0.437 -0.148 0.057 -0.189 -0.489 RESID 348 (Q): -0.692 0.024 -0.039 -0.101 -0.369 -0.659 RESID 349 (K): -0.787 0.054 -0.419 -0.133 -0.558 -0.141 RESID 350 (W): -2.457 -0.050 1.059 0.195 -0.380 -0.439 RESID 351 (L): -0.245 0.782 -0.621 1.177 0.916 -0.084 RESID 352 (Q): -2.859 0.109 -0.078 -0.008 -0.436 -0.061 RESID 353 (L): 1.866 -0.007 -0.484 0.026 0.319 -0.164 RESID 354 (T): -2.604 -0.220 -0.311 -0.984 0.398 -0.285 RESID 355 (H): -2.801 0.321 1.386 -1.084 -2.267 -0.380 RESID 356 (E): -1.221 0.038 0.155 -0.290 -0.683 -0.134 RESID 357 (V): -0.296 -0.052 -0.410 0.098 -0.240 -0.096 RESID 358 (E): -1.531 -0.199 -0.742 -0.752 -0.334 -0.064 RESID 359 (V): -1.368 0.269 -1.278 0.385 0.337 -0.085 RESID 360 (Q): -0.321 0.204 -0.089 -0.110 -0.054 -0.449 RESID 361 (Y): -0.724 0.058 -0.386 0.831 1.112 0.055 RESID 362 (Y): -2.069 0.535 0.336 0.309 -0.130 0.805 RESID 363 (N): 0.900 0.257 0.335 0.819 0.235 0.125 RESID 364 (I): 1.111 0.233 0.677 -0.953 -0.054 -0.318 RESID 365 (K): 1.585 -0.101 0.452 -0.221 -0.198 -0.224 RESID 366 (K): -0.944 0.072 ----- 0.016 0.796 0.188 RESID 367 (Q): ----- 0.208 0.133 -0.242 0.501 ----- RESID 368 (N): -0.306 0.130 -0.314 -0.414 0.073 -0.073 RESID 369 (A): 0.725 0.149 -0.293 -0.311 -0.033 -0.379 RESID 370 (E): -0.357 0.052 -0.572 0.115 0.076 -0.078 RESID 371 (K): -2.075 0.168 -0.743 -0.089 -0.088 -0.024 RESID 372 (Q): -2.150 0.070 -0.259 -0.324 -0.133 -0.551 RESID 373 (L): 0.359 0.205 -0.965 -0.317 0.166 -0.633 RESID 374 (L): -0.023 0.009 0.386 -0.333 0.045 0.021 RESID 375 (V): -1.040 -0.022 0.945 -0.323 0.352 -0.426 RESID 376 (A): 1.689 0.122 0.552 -0.979 0.014 -0.813 RESID 377 (K): -0.893 0.191 -0.260 -1.264 0.209 0.159 RESID 378 (E): 1.771 0.098 -0.480 -0.476 0.493 0.089 RESID 379 (G): -0.531 ----- -0.645 -0.527 ----- -0.035 RESID 380 (A): -1.156 -0.208 0.405 -0.177 -0.182 0.001 RESID 381 (E): -0.004 0.011 -0.212 -0.046 0.021 0.064 RESID 382 (K): -0.160 -0.044 0.154 -0.142 -0.566 0.061 RESID 383 (I): -0.456 0.052 0.730 -0.736 -1.030 -0.820 RESID 384 (K): 5.415 -0.246 2.515 1.241 -1.457 -0.044 RESID 385 (K): -2.121 -0.235 0.342 0.674 -1.520 -0.613 RESID 386 (K): -1.589 -0.298 -1.653 0.762 -0.629 -0.519 DATA CS_STAT_INFO N RMS: 1.727 ppm Count: 74 Average Difference: 0.229 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.083 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 75 Average Difference: 0.100 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 78 Average Difference: 0.132 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 77 Average Difference: -0.016 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 74 Average Difference: 0.103 +/- 0.348 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.464 0.057 RESID -4 (S): CA 58.261 58.261 57.852 0.409 RESID -4 (S): CB 64.002 64.002 64.069 -0.067 RESID -3 (H): HA 4.717 4.717 4.643 0.074 RESID -3 (H): C 174.662 174.662 174.823 -0.161 RESID -3 (H): CA 56.091 56.091 56.845 -0.754 RESID -3 (H): CB 29.675 29.675 29.801 -0.126 RESID -2 (M): N 121.235 121.235 115.856 5.379 RESID -2 (M): HA 4.462 4.462 4.889 -0.427 RESID -2 (M): C 175.834 175.834 173.791 2.043 RESID -2 (M): CA 55.717 55.717 54.776 0.941 RESID -2 (M): CB 32.983 32.983 35.010 -2.027 RESID -2 (M): H 8.348 8.348 7.514 0.834 RESID -1 (A): N 124.911 124.911 125.728 -0.817 RESID -1 (A): HA 4.361 4.361 4.764 -0.403 RESID -1 (A): C 177.770 177.770 176.700 1.070 RESID -1 (A): CA 52.906 52.906 51.934 0.972 RESID -1 (A): CB 19.137 19.137 21.375 -2.238 RESID -1 (A): H 8.329 8.329 8.346 -0.017 RESID 313 (R): N 121.917 121.917 121.388 0.529 RESID 313 (R): HA 4.314 4.314 4.556 -0.242 RESID 313 (R): C 176.819 176.819 178.050 -1.231 RESID 313 (R): CA 57.182 57.182 56.681 0.501 RESID 313 (R): CB 30.431 30.431 31.442 -1.011 RESID 313 (R): H 8.258 8.258 8.441 -0.183 RESID 314 (Q): N 119.974 119.974 120.147 -0.173 RESID 314 (Q): HA 4.248 4.248 4.336 -0.088 RESID 314 (Q): C 176.361 176.361 176.580 -0.219 RESID 314 (Q): CA 57.197 57.197 57.917 -0.721 RESID 314 (Q): CB 29.056 29.056 28.028 1.028 RESID 314 (Q): H 8.187 8.187 8.691 -0.504 RESID 315 (K): N 120.673 120.673 120.079 0.594 RESID 315 (K): HA 4.212 4.212 4.100 0.112 RESID 315 (K): C 177.006 177.006 177.749 -0.743 RESID 315 (K): CA 57.392 57.392 57.631 -0.239 RESID 315 (K): CB 32.865 32.865 31.051 1.814 RESID 315 (K): H 8.038 8.038 8.198 -0.160 RESID 316 (Y): N 119.387 119.387 118.000 1.387 RESID 316 (Y): HA 4.561 4.561 4.129 0.432 RESID 316 (Y): C 176.683 176.683 176.841 -0.158 RESID 316 (Y): CA 58.656 58.656 58.880 -0.224 RESID 316 (Y): CB 38.555 38.555 36.668 1.887 RESID 316 (Y): H 8.015 8.015 7.575 0.440 RESID 317 (A): N 123.397 123.397 122.003 1.394 RESID 317 (A): HA 4.270 4.270 3.764 0.506 RESID 317 (A): C 179.078 179.078 179.265 -0.187 RESID 317 (A): CA 54.082 54.082 54.903 -0.821 RESID 317 (A): CB 18.580 18.580 17.838 0.742 RESID 317 (A): H 8.289 8.289 7.373 0.916 RESID 318 (E): N 118.248 118.248 117.219 1.029 RESID 318 (E): HA 4.045 4.045 3.924 0.121 RESID 318 (E): C 178.246 178.246 178.889 -0.643 RESID 318 (E): CA 59.704 59.704 59.494 0.210 RESID 318 (E): CB 29.362 29.362 29.055 0.307 RESID 318 (E): H 8.518 8.518 8.351 0.167 RESID 319 (E): N 119.028 119.028 120.036 -1.008 RESID 319 (E): HA 4.146 4.146 4.132 0.014 RESID 319 (E): C 178.908 178.908 179.225 -0.317 RESID 319 (E): CA 59.230 59.230 58.919 0.311 RESID 319 (E): CB 29.337 29.337 29.161 0.176 RESID 319 (E): H 8.294 8.294 7.770 0.524 RESID 320 (E): N 119.863 119.863 119.367 0.496 RESID 320 (E): HA 4.114 4.114 4.107 0.007 RESID 320 (E): C 178.467 178.467 179.347 -0.880 RESID 320 (E): CA 59.230 59.230 59.204 0.026 RESID 320 (E): CB 29.334 29.334 29.468 -0.134 RESID 320 (E): H 8.129 8.129 8.232 -0.103 RESID 321 (L): N 119.201 119.201 117.768 1.433 RESID 321 (L): HA 4.180 4.180 4.158 0.022 RESID 321 (L): C 179.401 179.401 179.220 0.181 RESID 321 (L): CA 57.849 57.849 58.249 -0.400 RESID 321 (L): CB 41.682 41.682 40.673 1.009 RESID 321 (L): H 8.046 8.046 8.542 -0.496 RESID 322 (E): N 118.917 118.917 119.444 -0.527 RESID 322 (E): HA 4.127 4.127 3.878 0.249 RESID 322 (E): C 178.942 178.942 179.272 -0.330 RESID 322 (E): CA 59.319 59.319 59.802 -0.483 RESID 322 (E): CB 28.763 28.763 29.037 -0.274 RESID 322 (E): H 8.076 8.076 8.082 -0.006 RESID 323 (Q): N 118.136 118.136 118.695 -0.559 RESID 323 (Q): HA 4.131 4.131 4.099 0.032 RESID 323 (Q): C 179.146 179.146 178.721 0.425 RESID 323 (Q): CA 59.052 59.052 58.535 0.517 RESID 323 (Q): CB 28.290 28.290 28.516 -0.226 RESID 323 (Q): H 7.837 7.837 8.128 -0.291 RESID 324 (V): N 121.469 121.469 120.853 0.616 RESID 324 (V): HA 3.694 3.694 3.790 -0.096 RESID 324 (V): C 177.431 177.431 178.102 -0.671 RESID 324 (V): CA 66.456 66.456 65.162 1.294 RESID 324 (V): CB 31.540 31.540 31.471 0.069 RESID 324 (V): H 8.019 8.019 8.483 -0.464 RESID 325 (R): N 119.067 119.067 120.815 -1.748 RESID 325 (R): HA 3.869 3.869 3.997 -0.128 RESID 325 (R): C 178.908 178.908 178.231 0.677 RESID 325 (R): CA 60.402 60.402 59.772 0.630 RESID 325 (R): CB 30.135 30.135 30.018 0.117 RESID 325 (R): H 8.382 8.382 8.419 -0.037 RESID 326 (E): N 117.907 117.907 118.615 -0.708 RESID 326 (E): HA 4.167 4.167 4.169 -0.002 RESID 326 (E): C 178.620 178.620 178.972 -0.352 RESID 326 (E): CA 59.052 59.052 58.908 0.144 RESID 326 (E): CB 29.176 29.176 29.311 -0.135 RESID 326 (E): H 8.086 8.086 8.088 -0.002 RESID 327 (A): N 123.254 123.254 122.966 0.288 RESID 327 (A): HA 4.164 4.164 4.071 0.093 RESID 327 (A): C 180.845 180.845 179.623 1.222 RESID 327 (A): CA 55.352 55.352 55.273 0.079 RESID 327 (A): CB 17.593 17.593 18.768 -1.175 RESID 327 (A): H 8.012 8.012 8.751 -0.739 RESID 328 (L): N 119.188 119.188 119.138 0.050 RESID 328 (L): HA 4.194 4.194 4.259 -0.065 RESID 328 (L): C 179.537 179.537 178.892 0.645 RESID 328 (L): CA 57.927 57.927 57.885 0.042 RESID 328 (L): CB 41.590 41.590 41.977 -0.387 RESID 328 (L): H 8.547 8.547 8.095 0.452 RESID 329 (R): N 120.052 120.052 119.285 0.767 RESID 329 (R): HA 4.197 4.197 4.553 -0.356 RESID 329 (R): C 179.435 179.435 178.952 0.483 RESID 329 (R): CA 59.445 59.445 58.125 1.320 RESID 329 (R): CB 30.075 30.075 29.454 0.621 RESID 329 (R): H 8.255 8.255 8.128 0.127 RESID 330 (K): N 119.711 119.711 121.211 -1.500 RESID 330 (K): HA 4.013 4.013 4.095 -0.082 RESID 330 (K): C 178.976 178.976 178.352 0.624 RESID 330 (K): CA 59.849 59.849 59.529 0.320 RESID 330 (K): CB 32.230 32.230 32.441 -0.211 RESID 330 (K): H 8.070 8.070 8.171 -0.101 RESID 331 (A): N 122.193 122.193 122.018 0.175 RESID 331 (A): HA 4.125 4.125 4.306 -0.181 RESID 331 (A): C 179.282 179.282 180.062 -0.780 RESID 331 (A): CA 54.961 54.961 55.034 -0.073 RESID 331 (A): CB 17.874 17.874 18.230 -0.356 RESID 331 (A): H 8.157 8.157 8.185 -0.028 RESID 332 (E): N 117.825 117.825 118.696 -0.871 RESID 332 (E): HA 3.579 3.579 4.395 -0.816 RESID 332 (E): C 178.110 178.110 179.134 -1.024 RESID 332 (E): CA 59.676 59.676 60.156 -0.480 RESID 332 (E): CB 28.755 28.755 29.890 -1.135 RESID 332 (E): H 8.327 8.327 8.469 -0.142 RESID 333 (K): N 117.578 117.578 118.396 -0.818 RESID 333 (K): HA 4.062 4.062 4.212 -0.150 RESID 333 (K): C 179.622 179.622 179.013 0.609 RESID 333 (K): CA 58.316 58.316 59.309 -0.993 RESID 333 (K): CB 31.671 31.671 32.255 -0.584 RESID 333 (K): H 7.729 7.729 8.134 -0.405 RESID 334 (E): N 120.301 120.301 119.834 0.467 RESID 334 (E): HA 4.135 4.135 4.077 0.058 RESID 334 (E): C 179.078 179.078 178.884 0.194 RESID 334 (E): CA 58.874 58.874 58.819 0.055 RESID 334 (E): CB 28.957 28.957 29.585 -0.628 RESID 334 (E): H 7.926 7.926 8.515 -0.589 RESID 335 (L): N 120.877 120.877 123.539 -2.662 RESID 335 (L): HA 3.969 3.969 3.965 0.004 RESID 335 (L): C 179.061 179.061 178.200 0.861 RESID 335 (L): CA 57.901 57.901 57.085 0.816 RESID 335 (L): CB 41.515 41.515 40.829 0.686 RESID 335 (L): H 8.181 8.181 8.234 -0.053 RESID 336 (E): N 117.199 117.199 116.781 0.418 RESID 336 (E): HA 3.984 3.984 3.800 0.184 RESID 336 (E): C 178.263 178.263 178.476 -0.213 RESID 336 (E): CA 58.625 58.625 58.484 0.141 RESID 336 (E): CB 29.368 29.368 28.871 0.497 RESID 336 (E): H 8.139 8.139 8.042 0.097 RESID 337 (S): N 112.635 112.635 115.687 -3.052 RESID 337 (S): HA 4.334 4.334 4.249 0.085 RESID 337 (S): C 174.747 174.747 176.258 -1.511 RESID 337 (S): CA 59.888 59.888 61.202 -1.314 RESID 337 (S): CB 63.634 63.634 63.209 0.425 RESID 337 (S): H 7.787 7.787 7.674 0.113 RESID 338 (H): N 118.553 118.553 121.554 -3.001 RESID 338 (H): HA 4.754 4.754 3.617 1.137 RESID 338 (H): C 174.730 174.730 177.436 -2.706 RESID 338 (H): CA 55.223 55.223 59.119 -3.896 RESID 338 (H): CB 28.533 28.533 29.341 -0.808 RESID 338 (H): H 7.829 7.829 8.119 -0.290 RESID 339 (S): N 115.449 115.449 115.217 0.232 RESID 339 (S): HA 4.341 4.341 3.635 0.706 RESID 339 (S): C 175.087 175.087 175.552 -0.465 RESID 339 (S): CA 60.223 60.223 60.769 -0.546 RESID 339 (S): CB 63.446 63.446 62.746 0.700 RESID 339 (S): H 7.968 7.968 8.223 -0.255 RESID 340 (S): N 115.492 115.492 115.511 -0.019 RESID 340 (S): HA 4.422 4.422 4.403 0.019 RESID 340 (S): C 174.509 174.509 175.570 -1.061 RESID 340 (S): CA 59.193 59.193 60.478 -1.285 RESID 340 (S): CB 63.502 63.502 63.281 0.221 RESID 340 (S): H 8.130 8.130 7.545 0.585 RESID 341 (W): N 121.143 121.143 119.836 1.307 RESID 341 (W): HA 4.598 4.598 4.620 -0.022 RESID 341 (W): C 175.444 175.444 177.038 -1.594 RESID 341 (W): CA 57.187 57.187 58.925 -1.738 RESID 341 (W): CB 29.442 29.442 29.802 -0.360 RESID 341 (W): H 7.940 7.940 7.705 0.235 RESID 342 (Y): N 118.917 118.917 115.328 3.589 RESID 342 (Y): HA 4.574 4.574 4.728 -0.154 RESID 342 (Y): C 174.577 174.577 175.188 -0.611 RESID 342 (Y): CA 57.251 57.251 55.697 1.554 RESID 342 (Y): CB 39.425 39.425 38.213 1.212 RESID 342 (Y): H 7.495 7.495 7.083 0.412 RESID 343 (A): N 125.090 125.090 123.376 1.714 RESID 343 (A): HA 4.552 4.552 4.533 0.019 RESID 343 (A): CA 51.139 51.139 51.067 0.072 RESID 343 (A): CB 17.985 17.985 18.117 -0.132 RESID 343 (A): H 7.923 7.923 8.538 -0.615 RESID 344 (P): HA 4.296 4.296 4.364 -0.068 RESID 344 (P): C 178.280 178.280 177.666 0.614 RESID 344 (P): CA 65.382 65.382 64.520 0.862 RESID 344 (P): CB 31.493 31.493 32.082 -0.589 RESID 345 (E): N 117.313 117.313 119.086 -1.773 RESID 345 (E): HA 4.111 4.111 4.259 -0.148 RESID 345 (E): C 178.144 178.144 178.263 -0.119 RESID 345 (E): CA 59.592 59.592 59.033 0.559 RESID 345 (E): CB 28.923 28.923 28.295 0.628 RESID 345 (E): H 8.810 8.810 8.894 -0.084 RESID 346 (A): N 121.742 121.742 122.541 -0.799 RESID 346 (A): HA 4.152 4.152 4.252 -0.100 RESID 346 (A): C 179.384 179.384 179.351 0.033 RESID 346 (A): CA 54.977 54.977 54.942 0.035 RESID 346 (A): CB 18.480 18.480 18.396 0.084 RESID 346 (A): H 7.854 7.854 7.948 -0.094 RESID 347 (L): N 118.053 118.053 121.024 -2.971 RESID 347 (L): HA 3.829 3.829 4.226 -0.397 RESID 347 (L): C 178.654 178.654 178.335 0.319 RESID 347 (L): CA 58.166 58.166 58.376 -0.210 RESID 347 (L): CB 41.714 41.714 41.994 -0.280 RESID 347 (L): H 7.731 7.731 7.974 -0.243 RESID 348 (Q): N 118.359 118.359 118.899 -0.540 RESID 348 (Q): HA 4.026 4.026 3.941 0.085 RESID 348 (Q): C 178.586 178.586 178.357 0.229 RESID 348 (Q): CA 59.631 59.631 59.620 0.011 RESID 348 (Q): CB 28.347 28.347 28.768 -0.421 RESID 348 (Q): H 8.070 8.070 8.405 -0.335 RESID 349 (K): N 118.713 118.713 119.660 -0.947 RESID 349 (K): HA 4.130 4.130 3.984 0.146 RESID 349 (K): C 178.331 178.331 178.638 -0.307 RESID 349 (K): CA 59.113 59.113 59.463 -0.350 RESID 349 (K): CB 31.832 31.832 32.254 -0.422 RESID 349 (K): H 7.892 7.892 8.101 -0.209 RESID 350 (W): N 120.914 120.914 122.476 -1.562 RESID 350 (W): HA 4.265 4.265 4.286 -0.021 RESID 350 (W): C 179.095 179.095 178.295 0.800 RESID 350 (W): CA 61.446 61.446 61.046 0.400 RESID 350 (W): CB 29.068 29.068 29.413 -0.345 RESID 350 (W): H 8.231 8.231 8.531 -0.300 RESID 351 (L): N 120.893 120.893 120.457 0.436 RESID 351 (L): HA 4.191 4.191 3.419 0.772 RESID 351 (L): C 178.484 178.484 179.251 -0.767 RESID 351 (L): CA 57.888 57.888 56.901 0.987 RESID 351 (L): CB 41.629 41.629 40.585 1.044 RESID 351 (L): H 8.763 8.763 8.929 -0.166 RESID 352 (Q): N 116.806 116.806 119.301 -2.495 RESID 352 (Q): HA 4.035 4.035 4.051 -0.016 RESID 352 (Q): C 178.603 178.603 178.807 -0.204 RESID 352 (Q): CA 59.397 59.397 58.620 0.777 RESID 352 (Q): CB 28.288 28.288 28.357 -0.069 RESID 352 (Q): H 8.027 8.027 8.102 -0.075 RESID 353 (L): N 120.958 120.958 120.020 0.938 RESID 353 (L): HA 4.118 4.118 4.101 0.017 RESID 353 (L): C 178.654 178.654 178.897 -0.243 RESID 353 (L): CA 58.294 58.294 58.057 0.237 RESID 353 (L): CB 42.009 42.009 41.295 0.714 RESID 353 (L): H 8.329 8.329 8.611 -0.282 RESID 354 (T): N 111.769 111.769 112.778 -1.009 RESID 354 (T): HA 3.629 3.629 3.802 -0.173 RESID 354 (T): C 176.038 176.038 176.284 -0.246 RESID 354 (T): CA 66.424 66.424 66.765 -0.341 RESID 354 (T): CB 68.479 68.479 68.515 -0.036 RESID 354 (T): H 8.176 8.176 8.446 -0.270 RESID 355 (H): N 118.801 118.801 120.745 -1.944 RESID 355 (H): HA 4.431 4.431 4.130 0.301 RESID 355 (H): C 178.586 178.586 177.160 1.426 RESID 355 (H): CA 59.087 59.087 59.798 -0.711 RESID 355 (H): CB 27.969 27.969 30.244 -2.276 RESID 355 (H): H 8.091 8.091 8.356 -0.265 RESID 356 (E): N 119.019 119.019 120.390 -1.371 RESID 356 (E): HA 3.984 3.984 3.944 0.040 RESID 356 (E): C 179.129 179.129 178.941 0.188 RESID 356 (E): CA 59.448 59.448 59.186 0.262 RESID 356 (E): CB 28.901 28.901 29.120 -0.219 RESID 356 (E): H 8.050 8.050 8.071 -0.021 RESID 357 (V): N 119.455 119.455 119.617 -0.162 RESID 357 (V): HA 3.591 3.591 3.639 -0.048 RESID 357 (V): C 177.516 177.516 177.761 -0.245 RESID 357 (V): CA 66.685 66.685 66.650 0.035 RESID 357 (V): CB 31.526 31.526 31.702 -0.176 RESID 357 (V): H 8.196 8.196 8.100 0.096 RESID 358 (E): N 119.514 119.514 121.212 -1.698 RESID 358 (E): HA 4.106 4.106 4.253 -0.147 RESID 358 (E): C 178.263 178.263 178.897 -0.634 RESID 358 (E): CA 59.453 59.453 60.226 -0.773 RESID 358 (E): CB 29.347 29.347 29.656 -0.309 RESID 358 (E): H 8.002 8.002 8.049 -0.047 RESID 359 (V): N 118.478 118.478 118.827 -0.349 RESID 359 (V): HA 3.694 3.694 3.331 0.363 RESID 359 (V): C 177.040 177.040 177.975 -0.935 RESID 359 (V): CA 66.626 66.626 66.498 0.128 RESID 359 (V): CB 31.684 31.684 31.351 0.333 RESID 359 (V): H 8.071 8.071 8.043 0.028 RESID 360 (Q): N 119.545 119.545 119.963 -0.418 RESID 360 (Q): HA 4.205 4.205 3.916 0.289 RESID 360 (Q): C 178.331 178.331 178.413 -0.082 RESID 360 (Q): CA 58.545 58.545 59.387 -0.842 RESID 360 (Q): CB 28.031 28.031 28.628 -0.598 RESID 360 (Q): H 8.042 8.042 8.173 -0.131 RESID 361 (Y): N 120.168 120.168 119.640 0.528 RESID 361 (Y): HA 4.145 4.145 4.086 0.059 RESID 361 (Y): C 177.176 177.176 177.436 -0.260 RESID 361 (Y): CA 61.552 61.552 60.321 1.231 RESID 361 (Y): CB 38.384 38.384 37.450 0.934 RESID 361 (Y): H 8.710 8.710 8.559 0.151 RESID 362 (Y): N 118.639 118.639 121.129 -2.490 RESID 362 (Y): HA 4.028 4.028 3.569 0.459 RESID 362 (Y): C 177.686 177.686 177.442 0.244 RESID 362 (Y): CA 61.787 61.787 61.531 0.256 RESID 362 (Y): CB 37.755 37.755 38.002 -0.247 RESID 362 (Y): H 8.433 8.433 7.679 0.754 RESID 363 (N): N 117.878 117.878 117.434 0.444 RESID 363 (N): HA 4.398 4.398 4.154 0.244 RESID 363 (N): C 177.940 177.940 177.654 0.286 RESID 363 (N): CA 56.601 56.601 55.925 0.676 RESID 363 (N): CB 38.384 38.384 38.342 0.042 RESID 363 (N): H 8.311 8.311 8.294 0.017 RESID 364 (I): N 121.461 121.461 120.401 1.060 RESID 364 (I): HA 3.774 3.774 3.651 0.123 RESID 364 (I): C 178.212 178.212 177.898 0.314 RESID 364 (I): CA 64.769 64.769 65.548 -0.779 RESID 364 (I): CB 37.884 37.884 37.988 -0.104 RESID 364 (I): H 8.189 8.189 8.440 -0.251 RESID 365 (K): N 120.817 120.817 119.487 1.330 RESID 365 (K): HA 3.913 3.913 4.005 -0.092 RESID 365 (K): C 179.401 179.401 178.988 0.413 RESID 365 (K): CA 59.156 59.156 59.482 -0.326 RESID 365 (K): CB 31.694 31.694 31.865 -0.171 RESID 365 (K): H 8.100 8.100 8.519 -0.419 RESID 366 (K): N 120.285 120.285 120.439 -0.154 RESID 366 (K): HA 3.956 3.956 3.834 0.122 RESID 366 (K): CA 59.319 59.319 59.171 0.148 RESID 366 (K): CB 32.315 32.315 31.551 0.764 RESID 366 (K): H 8.317 8.317 8.115 0.202 RESID 367 (Q): HA 4.130 4.130 3.913 0.217 RESID 367 (Q): C 178.586 178.586 178.296 0.290 RESID 367 (Q): CA 58.629 58.629 59.218 -0.589 RESID 367 (Q): CB 28.663 28.663 28.602 0.060 RESID 368 (N): N 117.903 117.903 118.876 -0.973 RESID 368 (N): HA 4.523 4.523 4.349 0.174 RESID 368 (N): C 177.125 177.125 177.728 -0.603 RESID 368 (N): CA 55.845 55.845 56.200 -0.355 RESID 368 (N): CB 38.525 38.525 37.818 0.707 RESID 368 (N): H 8.286 8.286 8.607 -0.321 RESID 369 (A): N 123.422 123.422 122.766 0.656 RESID 369 (A): HA 4.174 4.174 4.070 0.104 RESID 369 (A): C 179.690 179.690 179.830 -0.140 RESID 369 (A): CA 55.001 55.001 55.325 -0.325 RESID 369 (A): CB 18.062 18.062 18.311 -0.249 RESID 369 (A): H 8.127 8.127 8.458 -0.331 RESID 370 (E): N 117.752 117.752 118.340 -0.588 RESID 370 (E): HA 4.035 4.035 3.914 0.121 RESID 370 (E): C 178.535 178.535 178.958 -0.423 RESID 370 (E): CA 59.314 59.314 59.315 -0.001 RESID 370 (E): CB 29.254 29.254 29.420 -0.166 RESID 370 (E): H 8.267 8.267 8.183 0.084 RESID 371 (K): N 118.542 118.542 120.506 -1.964 RESID 371 (K): HA 4.094 4.094 3.909 0.185 RESID 371 (K): C 178.246 178.246 179.023 -0.777 RESID 371 (K): CA 59.319 59.319 59.680 -0.361 RESID 371 (K): CB 32.321 32.321 32.616 -0.295 RESID 371 (K): H 7.961 7.961 8.377 -0.416 RESID 372 (Q): N 116.974 116.974 118.866 -1.892 RESID 372 (Q): HA 4.078 4.078 4.141 -0.063 RESID 372 (Q): C 178.314 178.314 178.352 -0.038 RESID 372 (Q): CA 58.522 58.522 58.346 0.176 RESID 372 (Q): CB 28.409 28.409 27.904 0.505 RESID 372 (Q): H 7.913 7.913 8.212 -0.299 RESID 373 (L): N 120.206 120.206 121.431 -1.225 RESID 373 (L): HA 4.135 4.135 3.919 0.216 RESID 373 (L): C 178.569 178.569 179.369 -0.800 RESID 373 (L): CA 57.501 57.501 57.887 -0.386 RESID 373 (L): CB 41.795 41.795 41.509 0.286 RESID 373 (L): H 7.940 7.940 8.618 -0.678 RESID 374 (L): N 119.726 119.726 120.011 -0.285 RESID 374 (L): HA 4.085 4.085 4.042 0.043 RESID 374 (L): C 179.197 179.197 178.254 0.943 RESID 374 (L): CA 57.659 57.659 58.004 -0.345 RESID 374 (L): CB 41.743 41.743 41.727 0.016 RESID 374 (L): H 7.912 7.912 7.999 -0.087 RESID 375 (V): N 118.393 118.393 118.790 -0.397 RESID 375 (V): HA 3.840 3.840 3.595 0.245 RESID 375 (V): C 178.331 178.331 177.441 0.890 RESID 375 (V): CA 65.312 65.312 66.091 -0.780 RESID 375 (V): CB 31.917 31.917 31.558 0.359 RESID 375 (V): H 7.951 7.951 8.086 -0.135 RESID 376 (A): N 123.662 123.662 121.897 1.765 RESID 376 (A): HA 4.227 4.227 4.094 0.133 RESID 376 (A): C 179.605 179.605 178.906 0.699 RESID 376 (A): CA 54.242 54.242 55.173 -0.931 RESID 376 (A): CB 18.281 18.281 18.293 -0.012 RESID 376 (A): H 7.987 7.987 8.677 -0.690 RESID 377 (K): N 119.027 119.027 119.814 -0.787 RESID 377 (K): HA 4.144 4.144 3.965 0.179 RESID 377 (K): C 178.314 178.314 178.771 -0.457 RESID 377 (K): CA 58.634 58.634 59.798 -1.164 RESID 377 (K): CB 32.704 32.704 32.397 0.307 RESID 377 (K): H 8.257 8.257 8.115 0.142 RESID 378 (E): N 119.232 119.232 118.089 1.143 RESID 378 (E): HA 4.139 4.139 4.051 0.088 RESID 378 (E): C 178.637 178.637 179.252 -0.615 RESID 378 (E): CA 58.573 58.573 59.074 -0.501 RESID 378 (E): CB 29.501 29.501 29.163 0.338 RESID 378 (E): H 8.303 8.303 8.152 0.151 RESID 379 (G): N 107.435 107.435 107.551 -0.116 RESID 379 (G): C 175.189 175.189 175.944 -0.755 RESID 379 (G): CA 46.390 46.390 46.974 -0.584 RESID 379 (G): H 8.283 8.283 8.297 -0.014 RESID 380 (A): N 123.157 123.157 124.836 -1.679 RESID 380 (A): HA 4.225 4.225 3.987 0.238 RESID 380 (A): C 179.197 179.197 179.292 -0.095 RESID 380 (A): CA 54.058 54.058 54.840 -0.782 RESID 380 (A): CB 18.530 18.530 18.695 -0.165 RESID 380 (A): H 8.035 8.035 8.262 -0.227 RESID 381 (E): N 117.199 117.199 117.159 0.040 RESID 381 (E): HA 4.176 4.176 4.104 0.072 RESID 381 (E): C 177.821 177.821 178.480 -0.659 RESID 381 (E): CA 58.066 58.066 58.318 -0.251 RESID 381 (E): CB 29.613 29.613 29.356 0.257 RESID 381 (E): H 8.147 8.147 8.092 0.055 RESID 382 (K): N 118.829 118.829 120.389 -1.560 RESID 382 (K): HA 4.192 4.192 4.116 0.076 RESID 382 (K): C 177.686 177.686 177.628 0.058 RESID 382 (K): CA 58.066 58.066 58.721 -0.655 RESID 382 (K): CB 32.605 32.605 32.991 -0.386 RESID 382 (K): H 7.910 7.910 7.771 0.139 RESID 383 (I): N 117.650 117.650 117.132 0.518 RESID 383 (I): HA 4.087 4.087 4.046 0.041 RESID 383 (I): C 176.616 176.616 176.213 0.403 RESID 383 (I): CA 62.106 62.106 62.853 -0.747 RESID 383 (I): CB 38.325 38.325 39.290 -0.965 RESID 383 (I): H 7.627 7.627 7.836 -0.209 RESID 384 (K): N 122.040 122.040 117.977 4.063 RESID 384 (K): HA 4.263 4.263 4.355 -0.092 RESID 384 (K): C 176.565 176.565 174.417 2.148 RESID 384 (K): CA 56.919 56.919 56.245 0.674 RESID 384 (K): CB 32.800 32.800 33.411 -0.611 RESID 384 (K): H 7.880 7.880 8.006 -0.126 RESID 385 (K): N 120.437 120.437 124.114 -3.677 RESID 385 (K): HA 4.334 4.334 4.265 0.069 RESID 385 (K): C 176.106 176.106 175.847 0.259 RESID 385 (K): CA 56.351 56.351 56.649 -0.298 RESID 385 (K): CB 33.068 33.068 32.883 0.186 RESID 385 (K): H 7.927 7.927 8.423 -0.496 RESID 386 (K): N 122.228 122.228 121.182 1.046 RESID 386 (K): HA 4.327 4.327 4.800 -0.473 RESID 386 (K): C 175.325 175.325 175.308 0.017 RESID 386 (K): CA 56.646 56.646 55.066 1.579 RESID 386 (K): CB 33.002 33.002 35.055 -2.053 RESID 386 (K): H 8.085 8.085 8.716 -0.631 N HA C CA CB H RESID -3 (H): ----- 0.074 -0.161 -0.754 -0.126 ----- RESID -2 (M): 5.379 -0.427 2.043 0.941 -2.027 0.834 RESID -1 (A): -0.817 -0.403 1.070 0.972 -2.238 -0.017 RESID 313 (R): 0.529 -0.242 -1.231 0.501 -1.011 -0.183 RESID 314 (Q): -0.173 -0.088 -0.219 -0.721 1.028 -0.504 RESID 315 (K): 0.594 0.112 -0.743 -0.239 1.814 -0.160 RESID 316 (Y): 1.387 0.432 -0.158 -0.224 1.887 0.440 RESID 317 (A): 1.394 0.506 -0.187 -0.821 0.742 0.916 RESID 318 (E): 1.029 0.121 -0.643 0.210 0.307 0.167 RESID 319 (E): -1.008 0.014 -0.317 0.311 0.176 0.524 RESID 320 (E): 0.496 0.007 -0.880 0.026 -0.134 -0.103 RESID 321 (L): 1.433 0.022 0.181 -0.400 1.009 -0.496 RESID 322 (E): -0.527 0.249 -0.330 -0.483 -0.274 -0.006 RESID 323 (Q): -0.559 0.032 0.425 0.517 -0.226 -0.291 RESID 324 (V): 0.616 -0.096 -0.671 1.294 0.069 -0.464 RESID 325 (R): -1.748 -0.128 0.677 0.630 0.117 -0.037 RESID 326 (E): -0.708 -0.002 -0.352 0.144 -0.135 -0.002 RESID 327 (A): 0.288 0.093 1.222 0.079 -1.175 -0.739 RESID 328 (L): 0.050 -0.065 0.645 0.042 -0.387 0.452 RESID 329 (R): 0.767 -0.356 0.483 1.320 0.621 0.127 RESID 330 (K): -1.500 -0.082 0.624 0.320 -0.211 -0.101 RESID 331 (A): 0.175 -0.181 -0.780 -0.073 -0.356 -0.028 RESID 332 (E): -0.871 -0.816 -1.024 -0.480 -1.135 -0.142 RESID 333 (K): -0.818 -0.150 0.609 -0.993 -0.584 -0.405 RESID 334 (E): 0.467 0.058 0.194 0.055 -0.628 -0.589 RESID 335 (L): -2.662 0.004 0.861 0.816 0.686 -0.053 RESID 336 (E): 0.418 0.184 -0.213 0.141 0.497 0.097 RESID 337 (S): -3.052 0.085 -1.511 -1.314 0.425 0.113 RESID 338 (H): -3.001 1.137 -2.706 -3.896 -0.808 -0.290 RESID 339 (S): 0.232 0.706 -0.465 -0.546 0.700 -0.255 RESID 340 (S): -0.019 0.019 -1.061 -1.285 0.221 0.585 RESID 341 (W): 1.307 -0.022 -1.594 -1.738 -0.360 0.235 RESID 342 (Y): 3.589 -0.154 -0.611 1.554 1.212 0.412 RESID 343 (A): 1.714 0.019 ----- 0.072 -0.132 -0.615 RESID 344 (P): ----- -0.068 0.614 0.862 -0.589 ----- RESID 345 (E): -1.773 -0.148 -0.119 0.559 0.628 -0.084 RESID 346 (A): -0.799 -0.100 0.033 0.035 0.084 -0.094 RESID 347 (L): -2.971 -0.397 0.319 -0.210 -0.280 -0.243 RESID 348 (Q): -0.540 0.085 0.229 0.011 -0.421 -0.335 RESID 349 (K): -0.947 0.146 -0.307 -0.350 -0.422 -0.209 RESID 350 (W): -1.562 -0.021 0.800 0.400 -0.345 -0.300 RESID 351 (L): 0.436 0.772 -0.767 0.987 1.044 -0.166 RESID 352 (Q): -2.495 -0.016 -0.204 0.777 -0.069 -0.075 RESID 353 (L): 0.938 0.017 -0.243 0.237 0.714 -0.282 RESID 354 (T): -1.009 -0.173 -0.246 -0.341 -0.036 -0.270 RESID 355 (H): -1.944 0.301 1.426 -0.711 -2.276 -0.265 RESID 356 (E): -1.371 0.040 0.188 0.262 -0.219 -0.021 RESID 357 (V): -0.162 -0.048 -0.245 0.035 -0.176 0.096 RESID 358 (E): -1.698 -0.147 -0.634 -0.773 -0.309 -0.047 RESID 359 (V): -0.349 0.363 -0.935 0.128 0.333 0.028 RESID 360 (Q): -0.418 0.289 -0.082 -0.842 -0.598 -0.131 RESID 361 (Y): 0.528 0.059 -0.260 1.231 0.934 0.151 RESID 362 (Y): -2.490 0.459 0.244 0.256 -0.247 0.754 RESID 363 (N): 0.444 0.244 0.286 0.676 0.042 0.017 RESID 364 (I): 1.060 0.123 0.314 -0.779 -0.104 -0.251 RESID 365 (K): 1.330 -0.092 0.413 -0.326 -0.171 -0.419 RESID 366 (K): -0.154 0.122 ----- 0.148 0.764 0.202 RESID 367 (Q): ----- 0.217 0.290 -0.589 0.060 ----- RESID 368 (N): -0.973 0.174 -0.603 -0.355 0.707 -0.321 RESID 369 (A): 0.656 0.104 -0.140 -0.325 -0.249 -0.331 RESID 370 (E): -0.588 0.121 -0.423 -0.001 -0.166 0.084 RESID 371 (K): -1.964 0.185 -0.777 -0.361 -0.295 -0.416 RESID 372 (Q): -1.892 -0.063 -0.038 0.176 0.505 -0.299 RESID 373 (L): -1.225 0.216 -0.800 -0.386 0.286 -0.678 RESID 374 (L): -0.285 0.043 0.943 -0.345 0.016 -0.087 RESID 375 (V): -0.397 0.245 0.890 -0.780 0.359 -0.135 RESID 376 (A): 1.765 0.133 0.699 -0.931 -0.012 -0.690 RESID 377 (K): -0.787 0.179 -0.457 -1.164 0.307 0.142 RESID 378 (E): 1.143 0.088 -0.615 -0.501 0.338 0.151 RESID 379 (G): -0.116 ----- -0.755 -0.584 ----- -0.014 RESID 380 (A): -1.679 0.238 -0.095 -0.782 -0.165 -0.227 RESID 381 (E): 0.040 0.072 -0.659 -0.251 0.257 0.055 RESID 382 (K): -1.560 0.076 0.058 -0.655 -0.386 0.139 RESID 383 (I): 0.518 0.041 0.403 -0.747 -0.965 -0.209 RESID 384 (K): 4.063 -0.092 2.148 0.674 -0.611 -0.126 RESID 385 (K): -3.677 0.069 0.259 -0.298 0.186 -0.496 RESID 386 (K): 1.046 -0.473 0.017 1.579 -2.053 -0.631 DATA CS_STAT_INFO N RMS: 1.587 ppm Count: 74 Average Difference: 0.236 +/- 1.580 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 79 Average Difference: -0.059 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 75 Average Difference: 0.075 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 78 Average Difference: 0.102 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 77 Average Difference: 0.053 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 74 Average Difference: 0.089 +/- 0.341 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.777 -0.256 RESID -4 (S): CA 58.261 58.261 58.052 0.209 RESID -4 (S): CB 64.002 64.002 64.237 -0.235 RESID -3 (H): HA 4.717 4.717 4.676 0.041 RESID -3 (H): C 174.662 174.662 175.732 -1.070 RESID -3 (H): CA 56.091 56.091 56.269 -0.178 RESID -3 (H): CB 29.675 29.675 30.356 -0.681 RESID -2 (M): N 121.235 121.235 120.307 0.928 RESID -2 (M): HA 4.462 4.462 4.432 0.030 RESID -2 (M): C 175.834 175.834 175.706 0.128 RESID -2 (M): CA 55.717 55.717 54.328 1.389 RESID -2 (M): CB 32.983 32.983 32.824 0.159 RESID -2 (M): H 8.348 8.348 7.410 0.938 RESID -1 (A): N 124.911 124.911 127.145 -2.234 RESID -1 (A): HA 4.361 4.361 4.469 -0.108 RESID -1 (A): C 177.770 177.770 177.383 0.387 RESID -1 (A): CA 52.906 52.906 51.574 1.332 RESID -1 (A): CB 19.137 19.137 20.119 -0.982 RESID -1 (A): H 8.329 8.329 8.333 -0.004 RESID 313 (R): N 121.917 121.917 121.526 0.391 RESID 313 (R): HA 4.314 4.314 4.506 -0.192 RESID 313 (R): C 176.819 176.819 178.207 -1.388 RESID 313 (R): CA 57.182 57.182 56.965 0.217 RESID 313 (R): CB 30.431 30.431 31.227 -0.796 RESID 313 (R): H 8.258 8.258 8.342 -0.084 RESID 314 (Q): N 119.974 119.974 120.227 -0.253 RESID 314 (Q): HA 4.248 4.248 4.229 0.019 RESID 314 (Q): C 176.361 176.361 176.861 -0.500 RESID 314 (Q): CA 57.197 57.197 58.184 -0.987 RESID 314 (Q): CB 29.056 29.056 27.947 1.109 RESID 314 (Q): H 8.187 8.187 8.674 -0.487 RESID 315 (K): N 120.673 120.673 119.470 1.203 RESID 315 (K): HA 4.212 4.212 4.082 0.130 RESID 315 (K): C 177.006 177.006 177.927 -0.921 RESID 315 (K): CA 57.392 57.392 57.717 -0.325 RESID 315 (K): CB 32.865 32.865 30.884 1.981 RESID 315 (K): H 8.038 8.038 8.184 -0.146 RESID 316 (Y): N 119.387 119.387 117.914 1.473 RESID 316 (Y): HA 4.561 4.561 4.178 0.383 RESID 316 (Y): C 176.683 176.683 176.773 -0.090 RESID 316 (Y): CA 58.656 58.656 58.679 -0.023 RESID 316 (Y): CB 38.555 38.555 36.730 1.825 RESID 316 (Y): H 8.015 8.015 7.761 0.254 RESID 317 (A): N 123.397 123.397 121.950 1.447 RESID 317 (A): HA 4.270 4.270 3.795 0.475 RESID 317 (A): C 179.078 179.078 179.266 -0.188 RESID 317 (A): CA 54.082 54.082 54.933 -0.851 RESID 317 (A): CB 18.580 18.580 17.826 0.754 RESID 317 (A): H 8.289 8.289 7.224 1.065 RESID 318 (E): N 118.248 118.248 117.306 0.942 RESID 318 (E): HA 4.045 4.045 3.922 0.123 RESID 318 (E): C 178.246 178.246 178.621 -0.375 RESID 318 (E): CA 59.704 59.704 59.395 0.309 RESID 318 (E): CB 29.362 29.362 29.087 0.275 RESID 318 (E): H 8.518 8.518 8.400 0.118 RESID 319 (E): N 119.028 119.028 120.982 -1.954 RESID 319 (E): HA 4.146 4.146 4.061 0.085 RESID 319 (E): C 178.908 178.908 178.931 -0.023 RESID 319 (E): CA 59.230 59.230 59.068 0.162 RESID 319 (E): CB 29.337 29.337 29.669 -0.332 RESID 319 (E): H 8.294 8.294 7.657 0.637 RESID 320 (E): N 119.863 119.863 119.433 0.430 RESID 320 (E): HA 4.114 4.114 4.085 0.029 RESID 320 (E): C 178.467 178.467 179.423 -0.956 RESID 320 (E): CA 59.230 59.230 59.277 -0.047 RESID 320 (E): CB 29.334 29.334 29.418 -0.084 RESID 320 (E): H 8.129 8.129 8.437 -0.308 RESID 321 (L): N 119.201 119.201 117.998 1.203 RESID 321 (L): HA 4.180 4.180 4.092 0.088 RESID 321 (L): C 179.401 179.401 178.976 0.425 RESID 321 (L): CA 57.849 57.849 58.508 -0.659 RESID 321 (L): CB 41.682 41.682 40.924 0.758 RESID 321 (L): H 8.046 8.046 8.412 -0.367 RESID 322 (E): N 118.917 118.917 119.757 -0.840 RESID 322 (E): HA 4.127 4.127 3.878 0.249 RESID 322 (E): C 178.942 178.942 178.963 -0.021 RESID 322 (E): CA 59.319 59.319 59.667 -0.348 RESID 322 (E): CB 28.763 28.763 29.465 -0.702 RESID 322 (E): H 8.076 8.076 8.152 -0.076 RESID 323 (Q): N 118.136 118.136 118.784 -0.648 RESID 323 (Q): HA 4.131 4.131 4.068 0.063 RESID 323 (Q): C 179.146 179.146 178.786 0.360 RESID 323 (Q): CA 59.052 59.052 58.749 0.303 RESID 323 (Q): CB 28.290 28.290 28.966 -0.676 RESID 323 (Q): H 7.837 7.837 8.065 -0.228 RESID 324 (V): N 121.469 121.469 120.785 0.684 RESID 324 (V): HA 3.694 3.694 3.727 -0.033 RESID 324 (V): C 177.431 177.431 177.353 0.078 RESID 324 (V): CA 66.456 66.456 65.476 0.980 RESID 324 (V): CB 31.540 31.540 31.640 -0.100 RESID 324 (V): H 8.019 8.019 8.383 -0.364 RESID 325 (R): N 119.067 119.067 120.627 -1.560 RESID 325 (R): HA 3.869 3.869 3.950 -0.081 RESID 325 (R): C 178.908 178.908 178.203 0.705 RESID 325 (R): CA 60.402 60.402 59.748 0.654 RESID 325 (R): CB 30.135 30.135 29.983 0.152 RESID 325 (R): H 8.382 8.382 8.173 0.209 RESID 326 (E): N 117.907 117.907 118.627 -0.720 RESID 326 (E): HA 4.167 4.167 4.159 0.008 RESID 326 (E): C 178.620 178.620 178.927 -0.307 RESID 326 (E): CA 59.052 59.052 59.003 0.049 RESID 326 (E): CB 29.176 29.176 29.249 -0.073 RESID 326 (E): H 8.086 8.086 8.143 -0.057 RESID 327 (A): N 123.254 123.254 122.890 0.364 RESID 327 (A): HA 4.164 4.164 4.045 0.119 RESID 327 (A): C 180.845 180.845 179.713 1.132 RESID 327 (A): CA 55.352 55.352 55.290 0.062 RESID 327 (A): CB 17.593 17.593 18.726 -1.133 RESID 327 (A): H 8.012 8.012 8.731 -0.719 RESID 328 (L): N 119.188 119.188 119.211 -0.023 RESID 328 (L): HA 4.194 4.194 4.227 -0.033 RESID 328 (L): C 179.537 179.537 178.917 0.620 RESID 328 (L): CA 57.927 57.927 57.883 0.044 RESID 328 (L): CB 41.590 41.590 41.926 -0.336 RESID 328 (L): H 8.547 8.547 8.197 0.350 RESID 329 (R): N 120.052 120.052 119.553 0.499 RESID 329 (R): HA 4.197 4.197 4.525 -0.328 RESID 329 (R): C 179.435 179.435 179.134 0.301 RESID 329 (R): CA 59.445 59.445 57.972 1.473 RESID 329 (R): CB 30.075 30.075 29.472 0.603 RESID 329 (R): H 8.255 8.255 8.142 0.113 RESID 330 (K): N 119.711 119.711 120.829 -1.118 RESID 330 (K): HA 4.013 4.013 4.170 -0.157 RESID 330 (K): C 178.976 178.976 178.684 0.292 RESID 330 (K): CA 59.849 59.849 59.334 0.515 RESID 330 (K): CB 32.230 32.230 32.336 -0.106 RESID 330 (K): H 8.070 8.070 8.276 -0.206 RESID 331 (A): N 122.193 122.193 123.281 -1.088 RESID 331 (A): HA 4.125 4.125 4.207 -0.082 RESID 331 (A): C 179.282 179.282 179.515 -0.233 RESID 331 (A): CA 54.961 54.961 55.153 -0.192 RESID 331 (A): CB 17.874 17.874 18.177 -0.303 RESID 331 (A): H 8.157 8.157 8.251 -0.094 RESID 332 (E): N 117.825 117.825 118.924 -1.099 RESID 332 (E): HA 3.579 3.579 4.339 -0.760 RESID 332 (E): C 178.110 178.110 179.093 -0.983 RESID 332 (E): CA 59.676 59.676 60.223 -0.547 RESID 332 (E): CB 28.755 28.755 29.874 -1.119 RESID 332 (E): H 8.327 8.327 8.599 -0.272 RESID 333 (K): N 117.578 117.578 118.517 -0.939 RESID 333 (K): HA 4.062 4.062 4.236 -0.174 RESID 333 (K): C 179.622 179.622 178.897 0.725 RESID 333 (K): CA 58.316 58.316 59.507 -1.191 RESID 333 (K): CB 31.671 31.671 32.245 -0.574 RESID 333 (K): H 7.729 7.729 8.240 -0.511 RESID 334 (E): N 120.301 120.301 120.074 0.227 RESID 334 (E): HA 4.135 4.135 4.079 0.056 RESID 334 (E): C 179.078 179.078 178.864 0.214 RESID 334 (E): CA 58.874 58.874 58.909 -0.035 RESID 334 (E): CB 28.957 28.957 29.343 -0.386 RESID 334 (E): H 7.926 7.926 8.197 -0.271 RESID 335 (L): N 120.877 120.877 123.424 -2.547 RESID 335 (L): HA 3.969 3.969 3.948 0.021 RESID 335 (L): C 179.061 179.061 178.320 0.741 RESID 335 (L): CA 57.901 57.901 57.132 0.769 RESID 335 (L): CB 41.515 41.515 40.778 0.737 RESID 335 (L): H 8.181 8.181 8.304 -0.123 RESID 336 (E): N 117.199 117.199 117.047 0.152 RESID 336 (E): HA 3.984 3.984 3.810 0.174 RESID 336 (E): C 178.263 178.263 178.509 -0.246 RESID 336 (E): CA 58.625 58.625 58.754 -0.129 RESID 336 (E): CB 29.368 29.368 29.024 0.344 RESID 336 (E): H 8.139 8.139 8.183 -0.044 RESID 337 (S): N 112.635 112.635 114.710 -2.075 RESID 337 (S): HA 4.334 4.334 4.284 0.050 RESID 337 (S): C 174.747 174.747 176.291 -1.544 RESID 337 (S): CA 59.888 59.888 61.379 -1.491 RESID 337 (S): CB 63.634 63.634 63.424 0.210 RESID 337 (S): H 7.787 7.787 7.609 0.178 RESID 338 (H): N 118.553 118.553 121.506 -2.953 RESID 338 (H): HA 4.754 4.754 3.943 0.811 RESID 338 (H): C 174.730 174.730 177.390 -2.660 RESID 338 (H): CA 55.223 55.223 58.690 -3.467 RESID 338 (H): CB 28.533 28.533 29.583 -1.050 RESID 338 (H): H 7.829 7.829 8.314 -0.485 RESID 339 (S): N 115.449 115.449 115.680 -0.231 RESID 339 (S): HA 4.341 4.341 3.775 0.566 RESID 339 (S): C 175.087 175.087 175.762 -0.675 RESID 339 (S): CA 60.223 60.223 60.803 -0.581 RESID 339 (S): CB 63.446 63.446 62.539 0.907 RESID 339 (S): H 7.968 7.968 8.471 -0.503 RESID 340 (S): N 115.492 115.492 115.263 0.229 RESID 340 (S): HA 4.422 4.422 4.427 -0.005 RESID 340 (S): C 174.509 174.509 175.160 -0.651 RESID 340 (S): CA 59.193 59.193 59.855 -0.661 RESID 340 (S): CB 63.502 63.502 62.937 0.565 RESID 340 (S): H 8.130 8.130 7.673 0.457 RESID 341 (W): N 121.143 121.143 121.203 -0.060 RESID 341 (W): HA 4.598 4.598 4.492 0.106 RESID 341 (W): C 175.444 175.444 176.553 -1.109 RESID 341 (W): CA 57.187 57.187 58.693 -1.506 RESID 341 (W): CB 29.442 29.442 29.326 0.116 RESID 341 (W): H 7.940 7.940 8.058 -0.118 RESID 342 (Y): N 118.917 118.917 115.631 3.286 RESID 342 (Y): HA 4.574 4.574 4.886 -0.312 RESID 342 (Y): C 174.577 174.577 175.137 -0.560 RESID 342 (Y): CA 57.251 57.251 54.638 2.613 RESID 342 (Y): CB 39.425 39.425 38.401 1.024 RESID 342 (Y): H 7.495 7.495 6.881 0.614 RESID 343 (A): N 125.090 125.090 123.098 1.992 RESID 343 (A): HA 4.552 4.552 4.747 -0.195 RESID 343 (A): CA 51.139 51.139 50.548 0.591 RESID 343 (A): CB 17.985 17.985 18.287 -0.302 RESID 343 (A): H 7.923 7.923 8.641 -0.718 RESID 344 (P): HA 4.296 4.296 4.359 -0.063 RESID 344 (P): C 178.280 178.280 178.005 0.275 RESID 344 (P): CA 65.382 65.382 64.563 0.819 RESID 344 (P): CB 31.493 31.493 31.972 -0.479 RESID 345 (E): N 117.313 117.313 119.300 -1.987 RESID 345 (E): HA 4.111 4.111 4.143 -0.032 RESID 345 (E): C 178.144 178.144 178.265 -0.121 RESID 345 (E): CA 59.592 59.592 59.156 0.436 RESID 345 (E): CB 28.923 28.923 28.451 0.472 RESID 345 (E): H 8.810 8.810 8.970 -0.160 RESID 346 (A): N 121.742 121.742 122.659 -0.917 RESID 346 (A): HA 4.152 4.152 4.082 0.070 RESID 346 (A): C 179.384 179.384 179.275 0.109 RESID 346 (A): CA 54.977 54.977 55.201 -0.224 RESID 346 (A): CB 18.480 18.480 18.494 -0.014 RESID 346 (A): H 7.854 7.854 7.759 0.095 RESID 347 (L): N 118.053 118.053 120.892 -2.839 RESID 347 (L): HA 3.829 3.829 4.288 -0.459 RESID 347 (L): C 178.654 178.654 178.500 0.154 RESID 347 (L): CA 58.166 58.166 58.354 -0.188 RESID 347 (L): CB 41.714 41.714 42.106 -0.392 RESID 347 (L): H 7.731 7.731 8.113 -0.382 RESID 348 (Q): N 118.359 118.359 119.122 -0.763 RESID 348 (Q): HA 4.026 4.026 4.004 0.022 RESID 348 (Q): C 178.586 178.586 178.434 0.152 RESID 348 (Q): CA 59.631 59.631 59.257 0.374 RESID 348 (Q): CB 28.347 28.347 28.361 -0.014 RESID 348 (Q): H 8.070 8.070 8.642 -0.572 RESID 349 (K): N 118.713 118.713 120.244 -1.531 RESID 349 (K): HA 4.130 4.130 4.030 0.100 RESID 349 (K): C 178.331 178.331 178.491 -0.160 RESID 349 (K): CA 59.113 59.113 59.622 -0.509 RESID 349 (K): CB 31.832 31.832 32.306 -0.474 RESID 349 (K): H 7.892 7.892 8.027 -0.135 RESID 350 (W): N 120.914 120.914 122.173 -1.259 RESID 350 (W): HA 4.265 4.265 4.288 -0.023 RESID 350 (W): C 179.095 179.095 178.457 0.638 RESID 350 (W): CA 61.446 61.446 61.041 0.405 RESID 350 (W): CB 29.068 29.068 29.344 -0.276 RESID 350 (W): H 8.231 8.231 8.552 -0.321 RESID 351 (L): N 120.893 120.893 120.710 0.183 RESID 351 (L): HA 4.191 4.191 3.476 0.715 RESID 351 (L): C 178.484 178.484 179.190 -0.706 RESID 351 (L): CA 57.888 57.888 56.424 1.464 RESID 351 (L): CB 41.629 41.629 40.694 0.935 RESID 351 (L): H 8.763 8.763 8.817 -0.054 RESID 352 (Q): N 116.806 116.806 119.744 -2.938 RESID 352 (Q): HA 4.035 4.035 3.996 0.039 RESID 352 (Q): C 178.603 178.603 178.729 -0.126 RESID 352 (Q): CA 59.397 59.397 59.114 0.283 RESID 352 (Q): CB 28.288 28.288 28.733 -0.445 RESID 352 (Q): H 8.027 8.027 8.096 -0.069 RESID 353 (L): N 120.958 120.958 119.762 1.196 RESID 353 (L): HA 4.118 4.118 4.135 -0.017 RESID 353 (L): C 178.654 178.654 179.196 -0.542 RESID 353 (L): CA 58.294 58.294 58.087 0.207 RESID 353 (L): CB 42.009 42.009 41.157 0.852 RESID 353 (L): H 8.329 8.329 8.566 -0.237 RESID 354 (T): N 111.769 111.769 113.832 -2.063 RESID 354 (T): HA 3.629 3.629 3.867 -0.238 RESID 354 (T): C 176.038 176.038 176.475 -0.437 RESID 354 (T): CA 66.424 66.424 67.294 -0.870 RESID 354 (T): CB 68.479 68.479 68.248 0.231 RESID 354 (T): H 8.176 8.176 8.462 -0.286 RESID 355 (H): N 118.801 118.801 121.228 -2.427 RESID 355 (H): HA 4.431 4.431 4.225 0.206 RESID 355 (H): C 178.586 178.586 177.136 1.450 RESID 355 (H): CA 59.087 59.087 60.027 -0.940 RESID 355 (H): CB 27.969 27.969 30.246 -2.277 RESID 355 (H): H 8.091 8.091 8.285 -0.194 RESID 356 (E): N 119.019 119.019 120.577 -1.558 RESID 356 (E): HA 3.984 3.984 3.988 -0.004 RESID 356 (E): C 179.129 179.129 178.766 0.363 RESID 356 (E): CA 59.448 59.448 59.227 0.221 RESID 356 (E): CB 28.901 28.901 28.988 -0.087 RESID 356 (E): H 8.050 8.050 8.052 -0.002 RESID 357 (V): N 119.455 119.455 119.763 -0.308 RESID 357 (V): HA 3.591 3.591 3.704 -0.113 RESID 357 (V): C 177.516 177.516 178.210 -0.694 RESID 357 (V): CA 66.685 66.685 66.925 -0.240 RESID 357 (V): CB 31.526 31.526 31.366 0.161 RESID 357 (V): H 8.196 8.196 8.204 -0.008 RESID 358 (E): N 119.514 119.514 120.924 -1.410 RESID 358 (E): HA 4.106 4.106 4.335 -0.229 RESID 358 (E): C 178.263 178.263 179.136 -0.873 RESID 358 (E): CA 59.453 59.453 60.264 -0.812 RESID 358 (E): CB 29.347 29.347 29.652 -0.305 RESID 358 (E): H 8.002 8.002 8.158 -0.156 RESID 359 (V): N 118.478 118.478 119.107 -0.629 RESID 359 (V): HA 3.694 3.694 3.359 0.335 RESID 359 (V): C 177.040 177.040 178.070 -1.030 RESID 359 (V): CA 66.626 66.626 66.468 0.158 RESID 359 (V): CB 31.684 31.684 31.347 0.337 RESID 359 (V): H 8.071 8.071 8.061 0.010 RESID 360 (Q): N 119.545 119.545 119.675 -0.130 RESID 360 (Q): HA 4.205 4.205 3.994 0.211 RESID 360 (Q): C 178.331 178.331 178.439 -0.108 RESID 360 (Q): CA 58.545 58.545 58.737 -0.192 RESID 360 (Q): CB 28.031 28.031 28.195 -0.164 RESID 360 (Q): H 8.042 8.042 8.454 -0.412 RESID 361 (Y): N 120.168 120.168 120.751 -0.583 RESID 361 (Y): HA 4.145 4.145 4.083 0.062 RESID 361 (Y): C 177.176 177.176 177.551 -0.375 RESID 361 (Y): CA 61.552 61.552 60.772 0.780 RESID 361 (Y): CB 38.384 38.384 37.302 1.082 RESID 361 (Y): H 8.710 8.710 8.556 0.154 RESID 362 (Y): N 118.639 118.639 120.705 -2.066 RESID 362 (Y): HA 4.028 4.028 3.418 0.610 RESID 362 (Y): C 177.686 177.686 177.427 0.259 RESID 362 (Y): CA 61.787 61.787 61.344 0.442 RESID 362 (Y): CB 37.755 37.755 37.980 -0.225 RESID 362 (Y): H 8.433 8.433 7.695 0.738 RESID 363 (N): N 117.878 117.878 117.321 0.557 RESID 363 (N): HA 4.398 4.398 4.128 0.270 RESID 363 (N): C 177.940 177.940 177.560 0.380 RESID 363 (N): CA 56.601 56.601 56.541 0.060 RESID 363 (N): CB 38.384 38.384 38.667 -0.283 RESID 363 (N): H 8.311 8.311 8.206 0.105 RESID 364 (I): N 121.461 121.461 120.748 0.713 RESID 364 (I): HA 3.774 3.774 3.618 0.156 RESID 364 (I): C 178.212 178.212 177.585 0.627 RESID 364 (I): CA 64.769 64.769 65.728 -0.959 RESID 364 (I): CB 37.884 37.884 37.989 -0.105 RESID 364 (I): H 8.189 8.189 8.347 -0.158 RESID 365 (K): N 120.817 120.817 119.361 1.456 RESID 365 (K): HA 3.913 3.913 4.017 -0.104 RESID 365 (K): C 179.401 179.401 178.900 0.501 RESID 365 (K): CA 59.156 59.156 59.406 -0.250 RESID 365 (K): CB 31.694 31.694 31.884 -0.190 RESID 365 (K): H 8.100 8.100 8.481 -0.381 RESID 366 (K): N 120.285 120.285 121.038 -0.753 RESID 366 (K): HA 3.956 3.956 3.885 0.071 RESID 366 (K): CA 59.319 59.319 59.142 0.177 RESID 366 (K): CB 32.315 32.315 31.497 0.818 RESID 366 (K): H 8.317 8.317 8.184 0.133 RESID 367 (Q): HA 4.130 4.130 3.999 0.131 RESID 367 (Q): C 178.586 178.586 178.830 -0.244 RESID 367 (Q): CA 58.629 58.629 58.325 0.304 RESID 367 (Q): CB 28.663 28.663 28.108 0.555 RESID 368 (N): N 117.903 117.903 119.245 -1.342 RESID 368 (N): HA 4.523 4.523 4.405 0.118 RESID 368 (N): C 177.125 177.125 177.701 -0.576 RESID 368 (N): CA 55.845 55.845 56.226 -0.381 RESID 368 (N): CB 38.525 38.525 37.965 0.560 RESID 368 (N): H 8.286 8.286 8.511 -0.225 RESID 369 (A): N 123.422 123.422 122.551 0.871 RESID 369 (A): HA 4.174 4.174 4.148 0.026 RESID 369 (A): C 179.690 179.690 179.813 -0.123 RESID 369 (A): CA 55.001 55.001 55.285 -0.284 RESID 369 (A): CB 18.062 18.062 18.461 -0.399 RESID 369 (A): H 8.127 8.127 8.566 -0.439 RESID 370 (E): N 117.752 117.752 118.222 -0.470 RESID 370 (E): HA 4.035 4.035 4.017 0.018 RESID 370 (E): C 178.535 178.535 178.859 -0.324 RESID 370 (E): CA 59.314 59.314 59.197 0.117 RESID 370 (E): CB 29.254 29.254 29.498 -0.245 RESID 370 (E): H 8.267 8.267 8.153 0.114 RESID 371 (K): N 118.542 118.542 121.095 -2.553 RESID 371 (K): HA 4.094 4.094 3.922 0.172 RESID 371 (K): C 178.246 178.246 178.781 -0.535 RESID 371 (K): CA 59.319 59.319 59.606 -0.287 RESID 371 (K): CB 32.321 32.321 32.340 -0.019 RESID 371 (K): H 7.961 7.961 8.108 -0.147 RESID 372 (Q): N 116.974 116.974 118.641 -1.667 RESID 372 (Q): HA 4.078 4.078 4.022 0.056 RESID 372 (Q): C 178.314 178.314 178.801 -0.487 RESID 372 (Q): CA 58.522 58.522 58.758 -0.236 RESID 372 (Q): CB 28.409 28.409 28.488 -0.079 RESID 372 (Q): H 7.913 7.913 8.091 -0.178 RESID 373 (L): N 120.206 120.206 120.140 0.066 RESID 373 (L): HA 4.135 4.135 3.932 0.203 RESID 373 (L): C 178.569 178.569 179.385 -0.816 RESID 373 (L): CA 57.501 57.501 57.786 -0.285 RESID 373 (L): CB 41.795 41.795 41.588 0.207 RESID 373 (L): H 7.940 7.940 8.482 -0.542 RESID 374 (L): N 119.726 119.726 119.487 0.239 RESID 374 (L): HA 4.085 4.085 4.071 0.014 RESID 374 (L): C 179.197 179.197 178.683 0.514 RESID 374 (L): CA 57.659 57.659 58.029 -0.369 RESID 374 (L): CB 41.743 41.743 41.829 -0.086 RESID 374 (L): H 7.912 7.912 7.889 0.023 RESID 375 (V): N 118.393 118.393 118.709 -0.316 RESID 375 (V): HA 3.840 3.840 3.934 -0.094 RESID 375 (V): C 178.331 178.331 177.496 0.835 RESID 375 (V): CA 65.312 65.312 65.426 -0.114 RESID 375 (V): CB 31.917 31.917 31.762 0.155 RESID 375 (V): H 7.951 7.951 8.459 -0.508 RESID 376 (A): N 123.662 123.662 121.565 2.097 RESID 376 (A): HA 4.227 4.227 4.119 0.108 RESID 376 (A): C 179.605 179.605 179.003 0.602 RESID 376 (A): CA 54.242 54.242 55.011 -0.769 RESID 376 (A): CB 18.281 18.281 18.310 -0.029 RESID 376 (A): H 7.987 7.987 8.566 -0.579 RESID 377 (K): N 119.027 119.027 120.092 -1.065 RESID 377 (K): HA 4.144 4.144 3.991 0.153 RESID 377 (K): C 178.314 178.314 178.401 -0.087 RESID 377 (K): CA 58.634 58.634 59.881 -1.247 RESID 377 (K): CB 32.704 32.704 32.516 0.188 RESID 377 (K): H 8.257 8.257 8.106 0.151 RESID 378 (E): N 119.232 119.232 117.807 1.425 RESID 378 (E): HA 4.139 4.139 4.045 0.094 RESID 378 (E): C 178.637 178.637 179.180 -0.543 RESID 378 (E): CA 58.573 58.573 59.074 -0.501 RESID 378 (E): CB 29.501 29.501 28.975 0.526 RESID 378 (E): H 8.303 8.303 8.219 0.084 RESID 379 (G): N 107.435 107.435 107.886 -0.451 RESID 379 (G): C 175.189 175.189 175.755 -0.566 RESID 379 (G): CA 46.390 46.390 46.719 -0.329 RESID 379 (G): H 8.283 8.283 8.206 0.077 RESID 380 (A): N 123.157 123.157 124.893 -1.736 RESID 380 (A): HA 4.225 4.225 4.014 0.211 RESID 380 (A): C 179.197 179.197 179.466 -0.269 RESID 380 (A): CA 54.058 54.058 55.133 -1.075 RESID 380 (A): CB 18.530 18.530 18.490 0.040 RESID 380 (A): H 8.035 8.035 8.286 -0.251 RESID 381 (E): N 117.199 117.199 116.479 0.720 RESID 381 (E): HA 4.176 4.176 4.022 0.154 RESID 381 (E): C 177.821 177.821 178.420 -0.599 RESID 381 (E): CA 58.066 58.066 58.373 -0.307 RESID 381 (E): CB 29.613 29.613 29.367 0.246 RESID 381 (E): H 8.147 8.147 8.164 -0.017 RESID 382 (K): N 118.829 118.829 120.330 -1.501 RESID 382 (K): HA 4.192 4.192 4.147 0.045 RESID 382 (K): C 177.686 177.686 179.275 -1.589 RESID 382 (K): CA 58.066 58.066 59.273 -1.207 RESID 382 (K): CB 32.605 32.605 32.963 -0.358 RESID 382 (K): H 7.910 7.910 7.773 0.137 RESID 383 (I): N 117.650 117.650 112.963 4.687 RESID 383 (I): HA 4.087 4.087 4.198 -0.111 RESID 383 (I): C 176.616 176.616 175.914 0.702 RESID 383 (I): CA 62.106 62.106 61.221 0.885 RESID 383 (I): CB 38.325 38.325 38.819 -0.494 RESID 383 (I): H 7.627 7.627 8.248 -0.621 RESID 384 (K): N 122.040 122.040 119.439 2.601 RESID 384 (K): HA 4.263 4.263 4.174 0.089 RESID 384 (K): C 176.565 176.565 175.719 0.846 RESID 384 (K): CA 56.919 56.919 56.778 0.141 RESID 384 (K): CB 32.800 32.800 30.134 2.666 RESID 384 (K): H 7.880 7.880 8.028 -0.148 RESID 385 (K): N 120.437 120.437 124.043 -3.606 RESID 385 (K): HA 4.334 4.334 4.406 -0.072 RESID 385 (K): C 176.106 176.106 176.775 -0.669 RESID 385 (K): CA 56.351 56.351 56.984 -0.633 RESID 385 (K): CB 33.068 33.068 33.137 -0.069 RESID 385 (K): H 7.927 7.927 8.543 -0.616 RESID 386 (K): N 122.228 122.228 118.975 3.253 RESID 386 (K): HA 4.327 4.327 4.588 -0.261 RESID 386 (K): C 175.325 175.325 176.071 -0.746 RESID 386 (K): CA 56.646 56.646 55.675 0.971 RESID 386 (K): CB 33.002 33.002 33.829 -0.827 RESID 386 (K): H 8.085 8.085 7.760 0.325 N HA C CA CB H RESID -3 (H): ----- 0.041 -1.070 -0.178 -0.681 ----- RESID -2 (M): 0.928 0.030 0.128 1.389 0.159 0.938 RESID -1 (A): -2.234 -0.108 0.387 1.332 -0.982 -0.004 RESID 313 (R): 0.391 -0.192 -1.388 0.217 -0.796 -0.084 RESID 314 (Q): -0.253 0.019 -0.500 -0.987 1.109 -0.487 RESID 315 (K): 1.203 0.130 -0.921 -0.325 1.981 -0.146 RESID 316 (Y): 1.473 0.383 -0.090 -0.023 1.825 0.254 RESID 317 (A): 1.447 0.475 -0.188 -0.851 0.754 1.065 RESID 318 (E): 0.942 0.123 -0.375 0.309 0.275 0.118 RESID 319 (E): -1.954 0.085 -0.023 0.162 -0.332 0.637 RESID 320 (E): 0.430 0.029 -0.956 -0.047 -0.084 -0.308 RESID 321 (L): 1.203 0.088 0.425 -0.659 0.758 -0.367 RESID 322 (E): -0.840 0.249 -0.021 -0.348 -0.702 -0.076 RESID 323 (Q): -0.648 0.063 0.360 0.303 -0.676 -0.228 RESID 324 (V): 0.684 -0.033 0.078 0.980 -0.100 -0.364 RESID 325 (R): -1.560 -0.081 0.705 0.654 0.152 0.209 RESID 326 (E): -0.720 0.008 -0.307 0.049 -0.073 -0.057 RESID 327 (A): 0.364 0.119 1.132 0.062 -1.133 -0.719 RESID 328 (L): -0.023 -0.033 0.620 0.044 -0.336 0.350 RESID 329 (R): 0.499 -0.328 0.301 1.473 0.603 0.113 RESID 330 (K): -1.118 -0.157 0.292 0.515 -0.106 -0.206 RESID 331 (A): -1.088 -0.082 -0.233 -0.192 -0.303 -0.094 RESID 332 (E): -1.099 -0.760 -0.983 -0.547 -1.119 -0.272 RESID 333 (K): -0.939 -0.174 0.725 -1.191 -0.574 -0.511 RESID 334 (E): 0.227 0.056 0.214 -0.035 -0.386 -0.271 RESID 335 (L): -2.547 0.021 0.741 0.769 0.737 -0.123 RESID 336 (E): 0.152 0.174 -0.246 -0.129 0.344 -0.044 RESID 337 (S): -2.075 0.050 -1.544 -1.491 0.210 0.178 RESID 338 (H): -2.953 0.811 -2.660 -3.467 -1.050 -0.485 RESID 339 (S): -0.231 0.566 -0.675 -0.581 0.907 -0.503 RESID 340 (S): 0.229 -0.005 -0.651 -0.661 0.565 0.457 RESID 341 (W): -0.060 0.106 -1.109 -1.506 0.116 -0.118 RESID 342 (Y): 3.286 -0.312 -0.560 2.613 1.024 0.614 RESID 343 (A): 1.992 -0.195 ----- 0.591 -0.302 -0.718 RESID 344 (P): ----- -0.063 0.275 0.819 -0.479 ----- RESID 345 (E): -1.987 -0.032 -0.121 0.436 0.472 -0.160 RESID 346 (A): -0.917 0.070 0.109 -0.224 -0.014 0.095 RESID 347 (L): -2.839 -0.459 0.154 -0.188 -0.392 -0.382 RESID 348 (Q): -0.763 0.022 0.152 0.374 -0.014 -0.572 RESID 349 (K): -1.531 0.100 -0.160 -0.509 -0.474 -0.135 RESID 350 (W): -1.259 -0.023 0.638 0.405 -0.276 -0.321 RESID 351 (L): 0.183 0.715 -0.706 1.464 0.935 -0.054 RESID 352 (Q): -2.938 0.039 -0.126 0.283 -0.445 -0.069 RESID 353 (L): 1.196 -0.017 -0.542 0.207 0.852 -0.237 RESID 354 (T): -2.063 -0.238 -0.437 -0.870 0.231 -0.286 RESID 355 (H): -2.427 0.206 1.450 -0.940 -2.277 -0.194 RESID 356 (E): -1.558 -0.004 0.363 0.221 -0.087 -0.002 RESID 357 (V): -0.308 -0.113 -0.694 -0.240 0.161 -0.008 RESID 358 (E): -1.410 -0.229 -0.873 -0.812 -0.305 -0.156 RESID 359 (V): -0.629 0.335 -1.030 0.158 0.337 0.010 RESID 360 (Q): -0.130 0.211 -0.108 -0.192 -0.164 -0.412 RESID 361 (Y): -0.583 0.062 -0.375 0.780 1.082 0.154 RESID 362 (Y): -2.066 0.610 0.259 0.442 -0.225 0.738 RESID 363 (N): 0.557 0.270 0.380 0.060 -0.283 0.105 RESID 364 (I): 0.713 0.156 0.627 -0.959 -0.105 -0.158 RESID 365 (K): 1.456 -0.104 0.501 -0.250 -0.190 -0.381 RESID 366 (K): -0.753 0.071 ----- 0.177 0.818 0.133 RESID 367 (Q): ----- 0.131 -0.244 0.304 0.555 ----- RESID 368 (N): -1.342 0.118 -0.576 -0.381 0.560 -0.225 RESID 369 (A): 0.871 0.026 -0.123 -0.284 -0.399 -0.439 RESID 370 (E): -0.470 0.018 -0.324 0.117 -0.245 0.114 RESID 371 (K): -2.553 0.172 -0.535 -0.287 -0.019 -0.147 RESID 372 (Q): -1.667 0.056 -0.487 -0.236 -0.079 -0.178 RESID 373 (L): 0.066 0.203 -0.816 -0.285 0.207 -0.542 RESID 374 (L): 0.239 0.014 0.514 -0.369 -0.086 0.023 RESID 375 (V): -0.316 -0.094 0.835 -0.114 0.155 -0.508 RESID 376 (A): 2.097 0.108 0.602 -0.769 -0.029 -0.579 RESID 377 (K): -1.065 0.153 -0.087 -1.247 0.188 0.151 RESID 378 (E): 1.425 0.094 -0.543 -0.501 0.526 0.084 RESID 379 (G): -0.451 ----- -0.566 -0.329 ----- 0.077 RESID 380 (A): -1.736 0.211 -0.269 -1.075 0.040 -0.251 RESID 381 (E): 0.720 0.154 -0.599 -0.307 0.246 -0.017 RESID 382 (K): -1.501 0.045 -1.589 -1.207 -0.358 0.137 RESID 383 (I): 4.687 -0.111 0.702 0.885 -0.494 -0.621 RESID 384 (K): 2.601 0.089 0.846 0.141 2.666 -0.148 RESID 385 (K): -3.606 -0.072 -0.669 -0.633 -0.069 -0.616 RESID 386 (K): 3.253 -0.261 -0.746 0.971 -0.827 0.325 DATA CS_STAT_INFO N RMS: 1.606 ppm Count: 74 Average Difference: 0.320 +/- 1.584 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 79 Average Difference: -0.052 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.714 ppm Count: 75 Average Difference: 0.178 +/- 0.696 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 78 Average Difference: 0.083 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 77 Average Difference: -0.042 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 74 Average Difference: 0.093 +/- 0.358 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.691 -0.170 RESID -4 (S): CA 58.261 58.261 58.201 0.060 RESID -4 (S): CB 64.002 64.002 62.191 1.811 RESID -3 (H): HA 4.717 4.717 4.535 0.182 RESID -3 (H): C 174.662 174.662 174.649 0.013 RESID -3 (H): CA 56.091 56.091 57.041 -0.951 RESID -3 (H): CB 29.675 29.675 30.673 -0.998 RESID -2 (M): N 121.235 121.235 120.830 0.405 RESID -2 (M): HA 4.462 4.462 4.624 -0.162 RESID -2 (M): C 175.834 175.834 174.293 1.541 RESID -2 (M): CA 55.717 55.717 54.712 1.005 RESID -2 (M): CB 32.983 32.983 32.231 0.752 RESID -2 (M): H 8.348 8.348 8.210 0.138 RESID -1 (A): N 124.911 124.911 128.230 -3.319 RESID -1 (A): HA 4.361 4.361 4.750 -0.389 RESID -1 (A): C 177.770 177.770 177.415 0.355 RESID -1 (A): CA 52.906 52.906 51.009 1.897 RESID -1 (A): CB 19.137 19.137 20.305 -1.168 RESID -1 (A): H 8.329 8.329 8.495 -0.166 RESID 313 (R): N 121.917 121.917 123.021 -1.104 RESID 313 (R): HA 4.314 4.314 4.364 -0.050 RESID 313 (R): C 176.819 176.819 177.844 -1.025 RESID 313 (R): CA 57.182 57.182 56.534 0.648 RESID 313 (R): CB 30.431 30.431 30.587 -0.156 RESID 313 (R): H 8.258 8.258 8.423 -0.165 RESID 314 (Q): N 119.974 119.974 119.866 0.108 RESID 314 (Q): HA 4.248 4.248 3.966 0.282 RESID 314 (Q): C 176.361 176.361 177.006 -0.645 RESID 314 (Q): CA 57.197 57.197 58.555 -1.358 RESID 314 (Q): CB 29.056 29.056 28.214 0.842 RESID 314 (Q): H 8.187 8.187 8.629 -0.442 RESID 315 (K): N 120.673 120.673 119.511 1.162 RESID 315 (K): HA 4.212 4.212 4.032 0.180 RESID 315 (K): C 177.006 177.006 177.690 -0.684 RESID 315 (K): CA 57.392 57.392 57.791 -0.399 RESID 315 (K): CB 32.865 32.865 30.486 2.379 RESID 315 (K): H 8.038 8.038 8.355 -0.317 RESID 316 (Y): N 119.387 119.387 117.863 1.524 RESID 316 (Y): HA 4.561 4.561 4.567 -0.006 RESID 316 (Y): C 176.683 176.683 177.196 -0.513 RESID 316 (Y): CA 58.656 58.656 58.507 0.149 RESID 316 (Y): CB 38.555 38.555 36.536 2.019 RESID 316 (Y): H 8.015 8.015 7.847 0.168 RESID 317 (A): N 123.397 123.397 122.315 1.082 RESID 317 (A): HA 4.270 4.270 3.787 0.483 RESID 317 (A): C 179.078 179.078 179.285 -0.207 RESID 317 (A): CA 54.082 54.082 55.108 -1.026 RESID 317 (A): CB 18.580 18.580 17.849 0.731 RESID 317 (A): H 8.289 8.289 7.283 1.006 RESID 318 (E): N 118.248 118.248 117.147 1.101 RESID 318 (E): HA 4.045 4.045 3.921 0.124 RESID 318 (E): C 178.246 178.246 178.809 -0.563 RESID 318 (E): CA 59.704 59.704 59.636 0.067 RESID 318 (E): CB 29.362 29.362 28.995 0.367 RESID 318 (E): H 8.518 8.518 8.178 0.340 RESID 319 (E): N 119.028 119.028 120.325 -1.297 RESID 319 (E): HA 4.146 4.146 4.067 0.079 RESID 319 (E): C 178.908 178.908 179.301 -0.393 RESID 319 (E): CA 59.230 59.230 59.230 0.000 RESID 319 (E): CB 29.337 29.337 29.398 -0.062 RESID 319 (E): H 8.294 8.294 7.499 0.795 RESID 320 (E): N 119.863 119.863 119.315 0.548 RESID 320 (E): HA 4.114 4.114 4.149 -0.035 RESID 320 (E): C 178.467 178.467 179.414 -0.947 RESID 320 (E): CA 59.230 59.230 59.106 0.124 RESID 320 (E): CB 29.334 29.334 29.415 -0.081 RESID 320 (E): H 8.129 8.129 8.433 -0.304 RESID 321 (L): N 119.201 119.201 118.277 0.924 RESID 321 (L): HA 4.180 4.180 4.114 0.066 RESID 321 (L): C 179.401 179.401 178.961 0.440 RESID 321 (L): CA 57.849 57.849 58.567 -0.718 RESID 321 (L): CB 41.682 41.682 40.936 0.746 RESID 321 (L): H 8.046 8.046 8.559 -0.513 RESID 322 (E): N 118.917 118.917 119.805 -0.888 RESID 322 (E): HA 4.127 4.127 3.913 0.214 RESID 322 (E): C 178.942 178.942 178.928 0.014 RESID 322 (E): CA 59.319 59.319 59.613 -0.294 RESID 322 (E): CB 28.763 28.763 29.541 -0.778 RESID 322 (E): H 8.076 8.076 8.147 -0.071 RESID 323 (Q): N 118.136 118.136 118.664 -0.528 RESID 323 (Q): HA 4.131 4.131 4.095 0.036 RESID 323 (Q): C 179.146 179.146 178.827 0.319 RESID 323 (Q): CA 59.052 59.052 58.541 0.511 RESID 323 (Q): CB 28.290 28.290 28.575 -0.284 RESID 323 (Q): H 7.837 7.837 8.075 -0.238 RESID 324 (V): N 121.469 121.469 121.228 0.241 RESID 324 (V): HA 3.694 3.694 3.744 -0.050 RESID 324 (V): C 177.431 177.431 177.659 -0.228 RESID 324 (V): CA 66.456 66.456 65.338 1.118 RESID 324 (V): CB 31.540 31.540 31.770 -0.230 RESID 324 (V): H 8.019 8.019 8.457 -0.438 RESID 325 (R): N 119.067 119.067 120.453 -1.386 RESID 325 (R): HA 3.869 3.869 3.958 -0.089 RESID 325 (R): C 178.908 178.908 178.245 0.663 RESID 325 (R): CA 60.402 60.402 59.642 0.760 RESID 325 (R): CB 30.135 30.135 29.941 0.194 RESID 325 (R): H 8.382 8.382 8.236 0.146 RESID 326 (E): N 117.907 117.907 118.613 -0.706 RESID 326 (E): HA 4.167 4.167 4.147 0.020 RESID 326 (E): C 178.620 178.620 178.904 -0.284 RESID 326 (E): CA 59.052 59.052 58.972 0.080 RESID 326 (E): CB 29.176 29.176 29.259 -0.083 RESID 326 (E): H 8.086 8.086 8.148 -0.062 RESID 327 (A): N 123.254 123.254 122.958 0.296 RESID 327 (A): HA 4.164 4.164 4.031 0.133 RESID 327 (A): C 180.845 180.845 179.633 1.212 RESID 327 (A): CA 55.352 55.352 55.346 0.006 RESID 327 (A): CB 17.593 17.593 18.700 -1.107 RESID 327 (A): H 8.012 8.012 8.704 -0.692 RESID 328 (L): N 119.188 119.188 119.449 -0.261 RESID 328 (L): HA 4.194 4.194 4.211 -0.017 RESID 328 (L): C 179.537 179.537 178.904 0.633 RESID 328 (L): CA 57.927 57.927 57.867 0.060 RESID 328 (L): CB 41.590 41.590 41.857 -0.267 RESID 328 (L): H 8.547 8.547 8.214 0.333 RESID 329 (R): N 120.052 120.052 119.628 0.424 RESID 329 (R): HA 4.197 4.197 4.468 -0.271 RESID 329 (R): C 179.435 179.435 179.102 0.333 RESID 329 (R): CA 59.445 59.445 58.594 0.850 RESID 329 (R): CB 30.075 30.075 29.474 0.601 RESID 329 (R): H 8.255 8.255 8.097 0.158 RESID 330 (K): N 119.711 119.711 120.755 -1.044 RESID 330 (K): HA 4.013 4.013 4.062 -0.049 RESID 330 (K): C 178.976 178.976 178.797 0.179 RESID 330 (K): CA 59.849 59.849 59.610 0.239 RESID 330 (K): CB 32.230 32.230 32.323 -0.093 RESID 330 (K): H 8.070 8.070 8.220 -0.150 RESID 331 (A): N 122.193 122.193 122.610 -0.417 RESID 331 (A): HA 4.125 4.125 4.275 -0.150 RESID 331 (A): C 179.282 179.282 179.871 -0.589 RESID 331 (A): CA 54.961 54.961 54.975 -0.014 RESID 331 (A): CB 17.874 17.874 18.304 -0.430 RESID 331 (A): H 8.157 8.157 8.370 -0.213 RESID 332 (E): N 117.825 117.825 118.845 -1.020 RESID 332 (E): HA 3.579 3.579 4.300 -0.721 RESID 332 (E): C 178.110 178.110 178.802 -0.692 RESID 332 (E): CA 59.676 59.676 60.002 -0.326 RESID 332 (E): CB 28.755 28.755 29.767 -1.012 RESID 332 (E): H 8.327 8.327 8.536 -0.209 RESID 333 (K): N 117.578 117.578 119.752 -2.174 RESID 333 (K): HA 4.062 4.062 4.339 -0.277 RESID 333 (K): C 179.622 179.622 179.113 0.509 RESID 333 (K): CA 58.316 58.316 59.627 -1.311 RESID 333 (K): CB 31.671 31.671 32.649 -0.978 RESID 333 (K): H 7.729 7.729 8.109 -0.380 RESID 334 (E): N 120.301 120.301 119.517 0.784 RESID 334 (E): HA 4.135 4.135 4.124 0.011 RESID 334 (E): C 179.078 179.078 178.905 0.173 RESID 334 (E): CA 58.874 58.874 59.024 -0.150 RESID 334 (E): CB 28.957 28.957 29.481 -0.524 RESID 334 (E): H 7.926 7.926 8.168 -0.242 RESID 335 (L): N 120.877 120.877 123.364 -2.487 RESID 335 (L): HA 3.969 3.969 4.110 -0.141 RESID 335 (L): C 179.061 179.061 178.899 0.162 RESID 335 (L): CA 57.901 57.901 56.990 0.911 RESID 335 (L): CB 41.515 41.515 40.733 0.782 RESID 335 (L): H 8.181 8.181 8.186 -0.005 RESID 336 (E): N 117.199 117.199 117.952 -0.753 RESID 336 (E): HA 3.984 3.984 3.710 0.274 RESID 336 (E): C 178.263 178.263 178.173 0.090 RESID 336 (E): CA 58.625 58.625 59.055 -0.430 RESID 336 (E): CB 29.368 29.368 28.878 0.490 RESID 336 (E): H 8.139 8.139 8.055 0.084 RESID 337 (S): N 112.635 112.635 114.219 -1.584 RESID 337 (S): HA 4.334 4.334 4.266 0.068 RESID 337 (S): C 174.747 174.747 176.945 -2.198 RESID 337 (S): CA 59.888 59.888 60.864 -0.976 RESID 337 (S): CB 63.634 63.634 63.324 0.310 RESID 337 (S): H 7.787 7.787 7.624 0.163 RESID 338 (H): N 118.553 118.553 121.437 -2.884 RESID 338 (H): HA 4.754 4.754 4.207 0.547 RESID 338 (H): C 174.730 174.730 177.550 -2.820 RESID 338 (H): CA 55.223 55.223 59.273 -4.050 RESID 338 (H): CB 28.533 28.533 29.490 -0.957 RESID 338 (H): H 7.829 7.829 8.441 -0.612 RESID 339 (S): N 115.449 115.449 115.767 -0.318 RESID 339 (S): HA 4.341 4.341 3.268 1.073 RESID 339 (S): C 175.087 175.087 175.526 -0.439 RESID 339 (S): CA 60.223 60.223 61.165 -0.942 RESID 339 (S): CB 63.446 63.446 62.593 0.853 RESID 339 (S): H 7.968 7.968 8.300 -0.332 RESID 340 (S): N 115.492 115.492 115.645 -0.153 RESID 340 (S): HA 4.422 4.422 4.381 0.041 RESID 340 (S): C 174.509 174.509 174.965 -0.456 RESID 340 (S): CA 59.193 59.193 60.401 -1.208 RESID 340 (S): CB 63.502 63.502 62.776 0.725 RESID 340 (S): H 8.130 8.130 7.536 0.594 RESID 341 (W): N 121.143 121.143 120.586 0.557 RESID 341 (W): HA 4.598 4.598 4.552 0.046 RESID 341 (W): C 175.444 175.444 176.396 -0.952 RESID 341 (W): CA 57.187 57.187 58.654 -1.467 RESID 341 (W): CB 29.442 29.442 29.663 -0.221 RESID 341 (W): H 7.940 7.940 8.193 -0.253 RESID 342 (Y): N 118.917 118.917 114.778 4.139 RESID 342 (Y): HA 4.574 4.574 4.889 -0.315 RESID 342 (Y): C 174.577 174.577 174.485 0.092 RESID 342 (Y): CA 57.251 57.251 54.579 2.672 RESID 342 (Y): CB 39.425 39.425 38.484 0.941 RESID 342 (Y): H 7.495 7.495 6.862 0.633 RESID 343 (A): N 125.090 125.090 123.171 1.919 RESID 343 (A): HA 4.552 4.552 4.760 -0.208 RESID 343 (A): CA 51.139 51.139 50.004 1.135 RESID 343 (A): CB 17.985 17.985 18.660 -0.675 RESID 343 (A): H 7.923 7.923 8.547 -0.624 RESID 344 (P): HA 4.296 4.296 4.410 -0.114 RESID 344 (P): C 178.280 178.280 177.906 0.374 RESID 344 (P): CA 65.382 65.382 63.984 1.398 RESID 344 (P): CB 31.493 31.493 32.111 -0.618 RESID 345 (E): N 117.313 117.313 119.877 -2.564 RESID 345 (E): HA 4.111 4.111 4.112 -0.001 RESID 345 (E): C 178.144 178.144 178.180 -0.036 RESID 345 (E): CA 59.592 59.592 59.355 0.236 RESID 345 (E): CB 28.923 28.923 28.431 0.492 RESID 345 (E): H 8.810 8.810 8.955 -0.145 RESID 346 (A): N 121.742 121.742 122.198 -0.456 RESID 346 (A): HA 4.152 4.152 4.192 -0.040 RESID 346 (A): C 179.384 179.384 179.522 -0.138 RESID 346 (A): CA 54.977 54.977 55.037 -0.060 RESID 346 (A): CB 18.480 18.480 18.209 0.271 RESID 346 (A): H 7.854 7.854 7.813 0.041 RESID 347 (L): N 118.053 118.053 120.202 -2.149 RESID 347 (L): HA 3.829 3.829 4.296 -0.467 RESID 347 (L): C 178.654 178.654 178.949 -0.295 RESID 347 (L): CA 58.166 58.166 58.034 0.132 RESID 347 (L): CB 41.714 41.714 42.156 -0.442 RESID 347 (L): H 7.731 7.731 8.088 -0.357 RESID 348 (Q): N 118.359 118.359 118.714 -0.355 RESID 348 (Q): HA 4.026 4.026 4.006 0.020 RESID 348 (Q): C 178.586 178.586 178.555 0.031 RESID 348 (Q): CA 59.631 59.631 59.016 0.615 RESID 348 (Q): CB 28.347 28.347 28.099 0.248 RESID 348 (Q): H 8.070 8.070 8.739 -0.669 RESID 349 (K): N 118.713 118.713 121.233 -2.520 RESID 349 (K): HA 4.130 4.130 4.061 0.069 RESID 349 (K): C 178.331 178.331 178.979 -0.648 RESID 349 (K): CA 59.113 59.113 59.788 -0.676 RESID 349 (K): CB 31.832 31.832 32.388 -0.556 RESID 349 (K): H 7.892 7.892 8.232 -0.340 RESID 350 (W): N 120.914 120.914 121.708 -0.794 RESID 350 (W): HA 4.265 4.265 4.341 -0.076 RESID 350 (W): C 179.095 179.095 178.446 0.649 RESID 350 (W): CA 61.446 61.446 61.026 0.420 RESID 350 (W): CB 29.068 29.068 29.509 -0.441 RESID 350 (W): H 8.231 8.231 8.468 -0.237 RESID 351 (L): N 120.893 120.893 121.216 -0.323 RESID 351 (L): HA 4.191 4.191 3.411 0.780 RESID 351 (L): C 178.484 178.484 179.116 -0.632 RESID 351 (L): CA 57.888 57.888 56.980 0.908 RESID 351 (L): CB 41.629 41.629 40.885 0.744 RESID 351 (L): H 8.763 8.763 8.925 -0.162 RESID 352 (Q): N 116.806 116.806 119.211 -2.405 RESID 352 (Q): HA 4.035 4.035 3.990 0.045 RESID 352 (Q): C 178.603 178.603 178.741 -0.138 RESID 352 (Q): CA 59.397 59.397 59.334 0.063 RESID 352 (Q): CB 28.288 28.288 28.683 -0.395 RESID 352 (Q): H 8.027 8.027 8.189 -0.162 RESID 353 (L): N 120.958 120.958 119.333 1.625 RESID 353 (L): HA 4.118 4.118 4.151 -0.033 RESID 353 (L): C 178.654 178.654 178.890 -0.236 RESID 353 (L): CA 58.294 58.294 58.200 0.094 RESID 353 (L): CB 42.009 42.009 41.693 0.316 RESID 353 (L): H 8.329 8.329 8.242 0.087 RESID 354 (T): N 111.769 111.769 114.060 -2.291 RESID 354 (T): HA 3.629 3.629 3.863 -0.234 RESID 354 (T): C 176.038 176.038 176.762 -0.724 RESID 354 (T): CA 66.424 66.424 66.669 -0.245 RESID 354 (T): CB 68.479 68.479 68.164 0.315 RESID 354 (T): H 8.176 8.176 8.503 -0.327 RESID 355 (H): N 118.801 118.801 121.262 -2.461 RESID 355 (H): HA 4.431 4.431 4.414 0.017 RESID 355 (H): C 178.586 178.586 177.146 1.440 RESID 355 (H): CA 59.087 59.087 58.900 0.187 RESID 355 (H): CB 27.969 27.969 29.943 -1.974 RESID 355 (H): H 8.091 8.091 8.154 -0.063 RESID 356 (E): N 119.019 119.019 120.492 -1.473 RESID 356 (E): HA 3.984 3.984 3.940 0.044 RESID 356 (E): C 179.129 179.129 179.009 0.120 RESID 356 (E): CA 59.448 59.448 59.753 -0.305 RESID 356 (E): CB 28.901 28.901 29.555 -0.655 RESID 356 (E): H 8.050 8.050 8.119 -0.069 RESID 357 (V): N 119.455 119.455 119.644 -0.189 RESID 357 (V): HA 3.591 3.591 3.621 -0.030 RESID 357 (V): C 177.516 177.516 177.502 0.014 RESID 357 (V): CA 66.685 66.685 66.358 0.327 RESID 357 (V): CB 31.526 31.526 31.689 -0.163 RESID 357 (V): H 8.196 8.196 8.274 -0.078 RESID 358 (E): N 119.514 119.514 121.289 -1.775 RESID 358 (E): HA 4.106 4.106 4.181 -0.075 RESID 358 (E): C 178.263 178.263 178.590 -0.327 RESID 358 (E): CA 59.453 59.453 60.084 -0.631 RESID 358 (E): CB 29.347 29.347 29.578 -0.231 RESID 358 (E): H 8.002 8.002 7.918 0.084 RESID 359 (V): N 118.478 118.478 119.227 -0.749 RESID 359 (V): HA 3.694 3.694 3.333 0.361 RESID 359 (V): C 177.040 177.040 178.029 -0.989 RESID 359 (V): CA 66.626 66.626 66.094 0.532 RESID 359 (V): CB 31.684 31.684 31.326 0.358 RESID 359 (V): H 8.071 8.071 8.057 0.014 RESID 360 (Q): N 119.545 119.545 119.640 -0.095 RESID 360 (Q): HA 4.205 4.205 3.897 0.308 RESID 360 (Q): C 178.331 178.331 178.426 -0.095 RESID 360 (Q): CA 58.545 58.545 59.305 -0.760 RESID 360 (Q): CB 28.031 28.031 28.595 -0.564 RESID 360 (Q): H 8.042 8.042 8.063 -0.021 RESID 361 (Y): N 120.168 120.168 118.891 1.277 RESID 361 (Y): HA 4.145 4.145 4.121 0.024 RESID 361 (Y): C 177.176 177.176 177.539 -0.363 RESID 361 (Y): CA 61.552 61.552 59.898 1.654 RESID 361 (Y): CB 38.384 38.384 37.324 1.060 RESID 361 (Y): H 8.710 8.710 8.443 0.267 RESID 362 (Y): N 118.639 118.639 121.063 -2.424 RESID 362 (Y): HA 4.028 4.028 3.854 0.174 RESID 362 (Y): C 177.686 177.686 177.361 0.325 RESID 362 (Y): CA 61.787 61.787 61.519 0.268 RESID 362 (Y): CB 37.755 37.755 38.014 -0.259 RESID 362 (Y): H 8.433 8.433 7.480 0.953 RESID 363 (N): N 117.878 117.878 117.703 0.175 RESID 363 (N): HA 4.398 4.398 4.128 0.270 RESID 363 (N): C 177.940 177.940 177.665 0.275 RESID 363 (N): CA 56.601 56.601 56.523 0.078 RESID 363 (N): CB 38.384 38.384 38.433 -0.049 RESID 363 (N): H 8.311 8.311 8.274 0.037 RESID 364 (I): N 121.461 121.461 120.321 1.140 RESID 364 (I): HA 3.774 3.774 3.542 0.232 RESID 364 (I): C 178.212 178.212 177.456 0.756 RESID 364 (I): CA 64.769 64.769 65.626 -0.857 RESID 364 (I): CB 37.884 37.884 37.984 -0.100 RESID 364 (I): H 8.189 8.189 8.368 -0.179 RESID 365 (K): N 120.817 120.817 119.445 1.372 RESID 365 (K): HA 3.913 3.913 4.011 -0.098 RESID 365 (K): C 179.401 179.401 178.923 0.478 RESID 365 (K): CA 59.156 59.156 59.433 -0.277 RESID 365 (K): CB 31.694 31.694 31.870 -0.176 RESID 365 (K): H 8.100 8.100 8.446 -0.346 RESID 366 (K): N 120.285 120.285 121.091 -0.806 RESID 366 (K): HA 3.956 3.956 4.008 -0.052 RESID 366 (K): CA 59.319 59.319 59.192 0.127 RESID 366 (K): CB 32.315 32.315 31.624 0.691 RESID 366 (K): H 8.317 8.317 8.120 0.197 RESID 367 (Q): HA 4.130 4.130 3.956 0.174 RESID 367 (Q): C 178.586 178.586 178.550 0.036 RESID 367 (Q): CA 58.629 58.629 58.825 -0.196 RESID 367 (Q): CB 28.663 28.663 28.314 0.349 RESID 368 (N): N 117.903 117.903 117.846 0.057 RESID 368 (N): HA 4.523 4.523 4.428 0.095 RESID 368 (N): C 177.125 177.125 177.167 -0.042 RESID 368 (N): CA 55.845 55.845 56.137 -0.292 RESID 368 (N): CB 38.525 38.525 38.380 0.145 RESID 368 (N): H 8.286 8.286 8.425 -0.139 RESID 369 (A): N 123.422 123.422 122.246 1.176 RESID 369 (A): HA 4.174 4.174 4.121 0.053 RESID 369 (A): C 179.690 179.690 180.036 -0.346 RESID 369 (A): CA 55.001 55.001 55.266 -0.265 RESID 369 (A): CB 18.062 18.062 18.437 -0.375 RESID 369 (A): H 8.127 8.127 8.450 -0.323 RESID 370 (E): N 117.752 117.752 118.343 -0.591 RESID 370 (E): HA 4.035 4.035 4.029 0.006 RESID 370 (E): C 178.535 178.535 178.810 -0.275 RESID 370 (E): CA 59.314 59.314 59.331 -0.018 RESID 370 (E): CB 29.254 29.254 29.557 -0.303 RESID 370 (E): H 8.267 8.267 8.258 0.009 RESID 371 (K): N 118.542 118.542 121.014 -2.472 RESID 371 (K): HA 4.094 4.094 3.954 0.140 RESID 371 (K): C 178.246 178.246 178.948 -0.702 RESID 371 (K): CA 59.319 59.319 59.449 -0.130 RESID 371 (K): CB 32.321 32.321 32.374 -0.053 RESID 371 (K): H 7.961 7.961 7.950 0.011 RESID 372 (Q): N 116.974 116.974 118.817 -1.843 RESID 372 (Q): HA 4.078 4.078 4.035 0.043 RESID 372 (Q): C 178.314 178.314 178.536 -0.222 RESID 372 (Q): CA 58.522 58.522 58.525 -0.003 RESID 372 (Q): CB 28.409 28.409 28.367 0.042 RESID 372 (Q): H 7.913 7.913 8.653 -0.740 RESID 373 (L): N 120.206 120.206 120.187 0.019 RESID 373 (L): HA 4.135 4.135 3.923 0.212 RESID 373 (L): C 178.569 178.569 179.268 -0.699 RESID 373 (L): CA 57.501 57.501 57.813 -0.312 RESID 373 (L): CB 41.795 41.795 41.558 0.237 RESID 373 (L): H 7.940 7.940 8.387 -0.447 RESID 374 (L): N 119.726 119.726 119.546 0.180 RESID 374 (L): HA 4.085 4.085 4.058 0.027 RESID 374 (L): C 179.197 179.197 178.855 0.342 RESID 374 (L): CA 57.659 57.659 58.039 -0.380 RESID 374 (L): CB 41.743 41.743 41.700 0.043 RESID 374 (L): H 7.912 7.912 7.803 0.109 RESID 375 (V): N 118.393 118.393 119.248 -0.855 RESID 375 (V): HA 3.840 3.840 3.675 0.165 RESID 375 (V): C 178.331 178.331 177.229 1.102 RESID 375 (V): CA 65.312 65.312 65.615 -0.303 RESID 375 (V): CB 31.917 31.917 31.495 0.422 RESID 375 (V): H 7.951 7.951 8.384 -0.433 RESID 376 (A): N 123.662 123.662 122.448 1.214 RESID 376 (A): HA 4.227 4.227 4.005 0.222 RESID 376 (A): C 179.605 179.605 179.118 0.487 RESID 376 (A): CA 54.242 54.242 55.526 -1.284 RESID 376 (A): CB 18.281 18.281 18.149 0.132 RESID 376 (A): H 7.987 7.987 8.592 -0.605 RESID 377 (K): N 119.027 119.027 119.279 -0.252 RESID 377 (K): HA 4.144 4.144 3.942 0.202 RESID 377 (K): C 178.314 178.314 178.835 -0.521 RESID 377 (K): CA 58.634 58.634 59.715 -1.081 RESID 377 (K): CB 32.704 32.704 32.370 0.334 RESID 377 (K): H 8.257 8.257 8.023 0.234 RESID 378 (E): N 119.232 119.232 118.399 0.833 RESID 378 (E): HA 4.139 4.139 4.010 0.129 RESID 378 (E): C 178.637 178.637 179.107 -0.470 RESID 378 (E): CA 58.573 58.573 59.458 -0.885 RESID 378 (E): CB 29.501 29.501 29.325 0.176 RESID 378 (E): H 8.303 8.303 8.156 0.147 RESID 379 (G): N 107.435 107.435 107.091 0.344 RESID 379 (G): C 175.189 175.189 175.964 -0.775 RESID 379 (G): CA 46.390 46.390 46.966 -0.576 RESID 379 (G): H 8.283 8.283 8.493 -0.210 RESID 380 (A): N 123.157 123.157 124.999 -1.842 RESID 380 (A): HA 4.225 4.225 4.364 -0.139 RESID 380 (A): C 179.197 179.197 179.283 -0.086 RESID 380 (A): CA 54.058 54.058 54.312 -0.254 RESID 380 (A): CB 18.530 18.530 18.713 -0.183 RESID 380 (A): H 8.035 8.035 8.317 -0.282 RESID 381 (E): N 117.199 117.199 117.858 -0.659 RESID 381 (E): HA 4.176 4.176 4.116 0.060 RESID 381 (E): C 177.821 177.821 178.817 -0.996 RESID 381 (E): CA 58.066 58.066 58.144 -0.078 RESID 381 (E): CB 29.613 29.613 29.646 -0.033 RESID 381 (E): H 8.147 8.147 8.028 0.119 RESID 382 (K): N 118.829 118.829 119.292 -0.463 RESID 382 (K): HA 4.192 4.192 4.155 0.037 RESID 382 (K): C 177.686 177.686 178.190 -0.504 RESID 382 (K): CA 58.066 58.066 58.428 -0.361 RESID 382 (K): CB 32.605 32.605 33.011 -0.406 RESID 382 (K): H 7.910 7.910 7.794 0.116 RESID 383 (I): N 117.650 117.650 117.394 0.256 RESID 383 (I): HA 4.087 4.087 4.000 0.087 RESID 383 (I): C 176.616 176.616 176.251 0.365 RESID 383 (I): CA 62.106 62.106 63.070 -0.964 RESID 383 (I): CB 38.325 38.325 39.163 -0.839 RESID 383 (I): H 7.627 7.627 8.307 -0.680 RESID 384 (K): N 122.040 122.040 117.843 4.197 RESID 384 (K): HA 4.263 4.263 4.409 -0.146 RESID 384 (K): C 176.565 176.565 174.363 2.202 RESID 384 (K): CA 56.919 56.919 56.196 0.723 RESID 384 (K): CB 32.800 32.800 34.380 -1.580 RESID 384 (K): H 7.880 7.880 7.731 0.149 RESID 385 (K): N 120.437 120.437 123.526 -3.089 RESID 385 (K): HA 4.334 4.334 4.754 -0.420 RESID 385 (K): C 176.106 176.106 175.718 0.388 RESID 385 (K): CA 56.351 56.351 55.424 0.927 RESID 385 (K): CB 33.068 33.068 33.993 -0.925 RESID 385 (K): H 7.927 7.927 8.201 -0.274 RESID 386 (K): N 122.228 122.228 122.317 -0.089 RESID 386 (K): HA 4.327 4.327 4.623 -0.296 RESID 386 (K): C 175.325 175.325 176.532 -1.207 RESID 386 (K): CA 56.646 56.646 55.505 1.141 RESID 386 (K): CB 33.002 33.002 33.176 -0.174 RESID 386 (K): H 8.085 8.085 8.558 -0.473 N HA C CA CB H RESID -3 (H): ----- 0.182 0.013 -0.951 -0.998 ----- RESID -2 (M): 0.405 -0.162 1.541 1.005 0.752 0.138 RESID -1 (A): -3.319 -0.389 0.355 1.897 -1.168 -0.166 RESID 313 (R): -1.104 -0.050 -1.025 0.648 -0.156 -0.165 RESID 314 (Q): 0.108 0.282 -0.645 -1.358 0.842 -0.442 RESID 315 (K): 1.162 0.180 -0.684 -0.399 2.379 -0.317 RESID 316 (Y): 1.524 -0.006 -0.513 0.149 2.019 0.168 RESID 317 (A): 1.082 0.483 -0.207 -1.026 0.731 1.006 RESID 318 (E): 1.101 0.124 -0.563 0.067 0.367 0.340 RESID 319 (E): -1.297 0.079 -0.393 0.000 -0.062 0.795 RESID 320 (E): 0.548 -0.035 -0.947 0.124 -0.081 -0.304 RESID 321 (L): 0.924 0.066 0.440 -0.718 0.746 -0.513 RESID 322 (E): -0.888 0.214 0.014 -0.294 -0.778 -0.071 RESID 323 (Q): -0.528 0.036 0.319 0.511 -0.284 -0.238 RESID 324 (V): 0.241 -0.050 -0.228 1.118 -0.230 -0.438 RESID 325 (R): -1.386 -0.089 0.663 0.760 0.194 0.146 RESID 326 (E): -0.706 0.020 -0.284 0.080 -0.083 -0.062 RESID 327 (A): 0.296 0.133 1.212 0.006 -1.107 -0.692 RESID 328 (L): -0.261 -0.017 0.633 0.060 -0.267 0.333 RESID 329 (R): 0.424 -0.271 0.333 0.850 0.601 0.158 RESID 330 (K): -1.044 -0.049 0.179 0.239 -0.093 -0.150 RESID 331 (A): -0.417 -0.150 -0.589 -0.014 -0.430 -0.213 RESID 332 (E): -1.020 -0.721 -0.692 -0.326 -1.012 -0.209 RESID 333 (K): -2.174 -0.277 0.509 -1.311 -0.978 -0.380 RESID 334 (E): 0.784 0.011 0.173 -0.150 -0.524 -0.242 RESID 335 (L): -2.487 -0.141 0.162 0.911 0.782 -0.005 RESID 336 (E): -0.753 0.274 0.090 -0.430 0.490 0.084 RESID 337 (S): -1.584 0.068 -2.198 -0.976 0.310 0.163 RESID 338 (H): -2.884 0.547 -2.820 -4.050 -0.957 -0.612 RESID 339 (S): -0.318 1.073 -0.439 -0.942 0.853 -0.332 RESID 340 (S): -0.153 0.041 -0.456 -1.208 0.725 0.594 RESID 341 (W): 0.557 0.046 -0.952 -1.467 -0.221 -0.253 RESID 342 (Y): 4.139 -0.315 0.092 2.672 0.941 0.633 RESID 343 (A): 1.919 -0.208 ----- 1.135 -0.675 -0.624 RESID 344 (P): ----- -0.114 0.374 1.398 -0.618 ----- RESID 345 (E): -2.564 -0.001 -0.036 0.236 0.492 -0.145 RESID 346 (A): -0.456 -0.040 -0.138 -0.060 0.271 0.041 RESID 347 (L): -2.149 -0.467 -0.295 0.132 -0.442 -0.357 RESID 348 (Q): -0.355 0.020 0.031 0.615 0.248 -0.669 RESID 349 (K): -2.520 0.069 -0.648 -0.676 -0.556 -0.340 RESID 350 (W): -0.794 -0.076 0.649 0.420 -0.441 -0.237 RESID 351 (L): -0.323 0.780 -0.632 0.908 0.744 -0.162 RESID 352 (Q): -2.405 0.045 -0.138 0.063 -0.395 -0.162 RESID 353 (L): 1.625 -0.033 -0.236 0.094 0.316 0.087 RESID 354 (T): -2.291 -0.234 -0.724 -0.245 0.315 -0.327 RESID 355 (H): -2.461 0.017 1.440 0.187 -1.974 -0.063 RESID 356 (E): -1.473 0.044 0.120 -0.305 -0.655 -0.069 RESID 357 (V): -0.189 -0.030 0.014 0.327 -0.163 -0.078 RESID 358 (E): -1.775 -0.075 -0.327 -0.631 -0.231 0.084 RESID 359 (V): -0.749 0.361 -0.989 0.532 0.358 0.014 RESID 360 (Q): -0.095 0.308 -0.095 -0.760 -0.564 -0.021 RESID 361 (Y): 1.277 0.024 -0.363 1.654 1.060 0.267 RESID 362 (Y): -2.424 0.174 0.325 0.268 -0.259 0.953 RESID 363 (N): 0.175 0.270 0.275 0.078 -0.049 0.037 RESID 364 (I): 1.140 0.232 0.756 -0.857 -0.100 -0.179 RESID 365 (K): 1.372 -0.098 0.478 -0.277 -0.176 -0.346 RESID 366 (K): -0.806 -0.052 ----- 0.127 0.691 0.197 RESID 367 (Q): ----- 0.174 0.036 -0.196 0.349 ----- RESID 368 (N): 0.057 0.095 -0.042 -0.292 0.145 -0.139 RESID 369 (A): 1.176 0.053 -0.346 -0.265 -0.375 -0.323 RESID 370 (E): -0.591 0.006 -0.275 -0.018 -0.303 0.009 RESID 371 (K): -2.472 0.140 -0.702 -0.130 -0.053 0.011 RESID 372 (Q): -1.843 0.043 -0.222 -0.003 0.042 -0.740 RESID 373 (L): 0.019 0.212 -0.699 -0.312 0.237 -0.447 RESID 374 (L): 0.180 0.027 0.342 -0.380 0.043 0.109 RESID 375 (V): -0.855 0.165 1.102 -0.303 0.422 -0.433 RESID 376 (A): 1.214 0.222 0.487 -1.284 0.132 -0.605 RESID 377 (K): -0.252 0.202 -0.521 -1.081 0.334 0.234 RESID 378 (E): 0.833 0.129 -0.470 -0.885 0.176 0.147 RESID 379 (G): 0.344 ----- -0.775 -0.576 ----- -0.210 RESID 380 (A): -1.842 -0.139 -0.086 -0.254 -0.183 -0.282 RESID 381 (E): -0.659 0.060 -0.996 -0.078 -0.033 0.119 RESID 382 (K): -0.463 0.037 -0.504 -0.361 -0.406 0.116 RESID 383 (I): 0.256 0.087 0.365 -0.964 -0.839 -0.680 RESID 384 (K): 4.197 -0.146 2.202 0.723 -1.580 0.149 RESID 385 (K): -3.089 -0.420 0.388 0.927 -0.925 -0.274 RESID 386 (K): -0.089 -0.296 -1.207 1.141 -0.174 -0.473 DATA CS_STAT_INFO N RMS: 1.529 ppm Count: 74 Average Difference: 0.395 +/- 1.487 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 79 Average Difference: -0.039 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.751 ppm Count: 75 Average Difference: 0.120 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 78 Average Difference: 0.060 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 77 Average Difference: 0.009 +/- 0.737 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 74 Average Difference: 0.095 +/- 0.358 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.645 -0.124 RESID -4 (S): CA 58.261 58.261 57.812 0.449 RESID -4 (S): CB 64.002 64.002 64.023 -0.021 RESID -3 (H): HA 4.717 4.717 4.759 -0.042 RESID -3 (H): C 174.662 174.662 175.195 -0.533 RESID -3 (H): CA 56.091 56.091 55.746 0.345 RESID -3 (H): CB 29.675 29.675 30.114 -0.440 RESID -2 (M): N 121.235 121.235 121.452 -0.217 RESID -2 (M): HA 4.462 4.462 4.347 0.115 RESID -2 (M): C 175.834 175.834 175.483 0.351 RESID -2 (M): CA 55.717 55.717 56.027 -0.310 RESID -2 (M): CB 32.983 32.983 31.469 1.514 RESID -2 (M): H 8.348 8.348 7.508 0.840 RESID -1 (A): N 124.911 124.911 127.505 -2.594 RESID -1 (A): HA 4.361 4.361 4.688 -0.327 RESID -1 (A): C 177.770 177.770 176.517 1.253 RESID -1 (A): CA 52.906 52.906 51.196 1.710 RESID -1 (A): CB 19.137 19.137 20.412 -1.275 RESID -1 (A): H 8.329 8.329 8.212 0.117 RESID 313 (R): N 121.917 121.917 121.937 -0.020 RESID 313 (R): HA 4.314 4.314 4.383 -0.069 RESID 313 (R): C 176.819 176.819 177.159 -0.340 RESID 313 (R): CA 57.182 57.182 57.533 -0.351 RESID 313 (R): CB 30.431 30.431 30.737 -0.306 RESID 313 (R): H 8.258 8.258 8.658 -0.400 RESID 314 (Q): N 119.974 119.974 117.885 2.089 RESID 314 (Q): HA 4.248 4.248 4.101 0.147 RESID 314 (Q): C 176.361 176.361 175.994 0.367 RESID 314 (Q): CA 57.197 57.197 55.916 1.281 RESID 314 (Q): CB 29.056 29.056 26.764 2.292 RESID 314 (Q): H 8.187 8.187 8.805 -0.618 RESID 315 (K): N 120.673 120.673 119.182 1.491 RESID 315 (K): HA 4.212 4.212 4.273 -0.061 RESID 315 (K): C 177.006 177.006 177.031 -0.025 RESID 315 (K): CA 57.392 57.392 57.806 -0.414 RESID 315 (K): CB 32.865 32.865 31.513 1.352 RESID 315 (K): H 8.038 8.038 7.731 0.307 RESID 316 (Y): N 119.387 119.387 116.714 2.673 RESID 316 (Y): HA 4.561 4.561 4.326 0.235 RESID 316 (Y): C 176.683 176.683 176.588 0.095 RESID 316 (Y): CA 58.656 58.656 58.324 0.332 RESID 316 (Y): CB 38.555 38.555 37.122 1.433 RESID 316 (Y): H 8.015 8.015 7.411 0.604 RESID 317 (A): N 123.397 123.397 122.804 0.593 RESID 317 (A): HA 4.270 4.270 3.733 0.537 RESID 317 (A): C 179.078 179.078 179.278 -0.200 RESID 317 (A): CA 54.082 54.082 55.504 -1.422 RESID 317 (A): CB 18.580 18.580 17.680 0.900 RESID 317 (A): H 8.289 8.289 7.189 1.100 RESID 318 (E): N 118.248 118.248 117.045 1.203 RESID 318 (E): HA 4.045 4.045 3.928 0.117 RESID 318 (E): C 178.246 178.246 178.668 -0.422 RESID 318 (E): CA 59.704 59.704 59.404 0.300 RESID 318 (E): CB 29.362 29.362 28.553 0.809 RESID 318 (E): H 8.518 8.518 8.734 -0.216 RESID 319 (E): N 119.028 119.028 121.474 -2.446 RESID 319 (E): HA 4.146 4.146 4.054 0.092 RESID 319 (E): C 178.908 178.908 178.846 0.062 RESID 319 (E): CA 59.230 59.230 59.544 -0.314 RESID 319 (E): CB 29.337 29.337 29.411 -0.074 RESID 319 (E): H 8.294 8.294 7.585 0.709 RESID 320 (E): N 119.863 119.863 119.275 0.588 RESID 320 (E): HA 4.114 4.114 4.109 0.005 RESID 320 (E): C 178.467 178.467 179.412 -0.945 RESID 320 (E): CA 59.230 59.230 59.338 -0.108 RESID 320 (E): CB 29.334 29.334 29.839 -0.505 RESID 320 (E): H 8.129 8.129 8.576 -0.447 RESID 321 (L): N 119.201 119.201 118.612 0.589 RESID 321 (L): HA 4.180 4.180 4.042 0.138 RESID 321 (L): C 179.401 179.401 178.750 0.651 RESID 321 (L): CA 57.849 57.849 58.695 -0.846 RESID 321 (L): CB 41.682 41.682 40.975 0.707 RESID 321 (L): H 8.046 8.046 8.577 -0.531 RESID 322 (E): N 118.917 118.917 119.589 -0.672 RESID 322 (E): HA 4.127 4.127 3.957 0.170 RESID 322 (E): C 178.942 178.942 178.988 -0.046 RESID 322 (E): CA 59.319 59.319 59.489 -0.170 RESID 322 (E): CB 28.763 28.763 29.594 -0.831 RESID 322 (E): H 8.076 8.076 8.130 -0.054 RESID 323 (Q): N 118.136 118.136 118.829 -0.693 RESID 323 (Q): HA 4.131 4.131 4.087 0.044 RESID 323 (Q): C 179.146 179.146 178.866 0.280 RESID 323 (Q): CA 59.052 59.052 58.640 0.412 RESID 323 (Q): CB 28.290 28.290 28.636 -0.346 RESID 323 (Q): H 7.837 7.837 8.267 -0.430 RESID 324 (V): N 121.469 121.469 120.658 0.811 RESID 324 (V): HA 3.694 3.694 3.751 -0.057 RESID 324 (V): C 177.431 177.431 177.421 0.010 RESID 324 (V): CA 66.456 66.456 65.031 1.425 RESID 324 (V): CB 31.540 31.540 31.793 -0.253 RESID 324 (V): H 8.019 8.019 8.477 -0.458 RESID 325 (R): N 119.067 119.067 120.713 -1.646 RESID 325 (R): HA 3.869 3.869 3.893 -0.024 RESID 325 (R): C 178.908 178.908 178.071 0.837 RESID 325 (R): CA 60.402 60.402 60.059 0.343 RESID 325 (R): CB 30.135 30.135 29.991 0.144 RESID 325 (R): H 8.382 8.382 8.244 0.138 RESID 326 (E): N 117.907 117.907 118.496 -0.589 RESID 326 (E): HA 4.167 4.167 4.162 0.005 RESID 326 (E): C 178.620 178.620 178.963 -0.343 RESID 326 (E): CA 59.052 59.052 58.857 0.195 RESID 326 (E): CB 29.176 29.176 29.257 -0.081 RESID 326 (E): H 8.086 8.086 8.131 -0.045 RESID 327 (A): N 123.254 123.254 122.726 0.528 RESID 327 (A): HA 4.164 4.164 4.163 0.001 RESID 327 (A): C 180.845 180.845 179.644 1.201 RESID 327 (A): CA 55.352 55.352 54.946 0.406 RESID 327 (A): CB 17.593 17.593 18.524 -0.931 RESID 327 (A): H 8.012 8.012 8.422 -0.410 RESID 328 (L): N 119.188 119.188 119.850 -0.662 RESID 328 (L): HA 4.194 4.194 4.177 0.017 RESID 328 (L): C 179.537 179.537 178.934 0.603 RESID 328 (L): CA 57.927 57.927 58.080 -0.153 RESID 328 (L): CB 41.590 41.590 41.839 -0.249 RESID 328 (L): H 8.547 8.547 8.462 0.085 RESID 329 (R): N 120.052 120.052 118.775 1.277 RESID 329 (R): HA 4.197 4.197 4.452 -0.255 RESID 329 (R): C 179.435 179.435 178.874 0.561 RESID 329 (R): CA 59.445 59.445 58.182 1.263 RESID 329 (R): CB 30.075 30.075 29.291 0.784 RESID 329 (R): H 8.255 8.255 8.147 0.108 RESID 330 (K): N 119.711 119.711 120.975 -1.264 RESID 330 (K): HA 4.013 4.013 4.095 -0.082 RESID 330 (K): C 178.976 178.976 178.512 0.464 RESID 330 (K): CA 59.849 59.849 59.002 0.847 RESID 330 (K): CB 32.230 32.230 31.875 0.355 RESID 330 (K): H 8.070 8.070 8.102 -0.032 RESID 331 (A): N 122.193 122.193 121.367 0.826 RESID 331 (A): HA 4.125 4.125 4.056 0.069 RESID 331 (A): C 179.282 179.282 180.050 -0.768 RESID 331 (A): CA 54.961 54.961 55.192 -0.231 RESID 331 (A): CB 17.874 17.874 18.062 -0.188 RESID 331 (A): H 8.157 8.157 8.427 -0.270 RESID 332 (E): N 117.825 117.825 118.910 -1.085 RESID 332 (E): HA 3.579 3.579 4.421 -0.842 RESID 332 (E): C 178.110 178.110 179.115 -1.005 RESID 332 (E): CA 59.676 59.676 60.181 -0.505 RESID 332 (E): CB 28.755 28.755 29.931 -1.176 RESID 332 (E): H 8.327 8.327 8.509 -0.182 RESID 333 (K): N 117.578 117.578 118.395 -0.817 RESID 333 (K): HA 4.062 4.062 4.045 0.017 RESID 333 (K): C 179.622 179.622 179.126 0.496 RESID 333 (K): CA 58.316 58.316 59.274 -0.958 RESID 333 (K): CB 31.671 31.671 32.175 -0.504 RESID 333 (K): H 7.729 7.729 8.056 -0.327 RESID 334 (E): N 120.301 120.301 122.403 -2.102 RESID 334 (E): HA 4.135 4.135 3.980 0.155 RESID 334 (E): C 179.078 179.078 178.553 0.525 RESID 334 (E): CA 58.874 58.874 58.982 -0.108 RESID 334 (E): CB 28.957 28.957 29.261 -0.304 RESID 334 (E): H 7.926 7.926 8.533 -0.607 RESID 335 (L): N 120.877 120.877 121.557 -0.680 RESID 335 (L): HA 3.969 3.969 4.089 -0.120 RESID 335 (L): C 179.061 179.061 178.432 0.629 RESID 335 (L): CA 57.901 57.901 57.066 0.835 RESID 335 (L): CB 41.515 41.515 40.709 0.806 RESID 335 (L): H 8.181 8.181 8.064 0.117 RESID 336 (E): N 117.199 117.199 116.982 0.217 RESID 336 (E): HA 3.984 3.984 3.822 0.162 RESID 336 (E): C 178.263 178.263 178.557 -0.294 RESID 336 (E): CA 58.625 58.625 58.602 0.023 RESID 336 (E): CB 29.368 29.368 29.223 0.145 RESID 336 (E): H 8.139 8.139 8.160 -0.021 RESID 337 (S): N 112.635 112.635 115.235 -2.600 RESID 337 (S): HA 4.334 4.334 4.223 0.111 RESID 337 (S): C 174.747 174.747 176.408 -1.661 RESID 337 (S): CA 59.888 59.888 60.981 -1.093 RESID 337 (S): CB 63.634 63.634 63.398 0.236 RESID 337 (S): H 7.787 7.787 7.833 -0.046 RESID 338 (H): N 118.553 118.553 122.888 -4.335 RESID 338 (H): HA 4.754 4.754 4.282 0.472 RESID 338 (H): C 174.730 174.730 177.605 -2.875 RESID 338 (H): CA 55.223 55.223 58.473 -3.250 RESID 338 (H): CB 28.533 28.533 29.924 -1.391 RESID 338 (H): H 7.829 7.829 7.908 -0.079 RESID 339 (S): N 115.449 115.449 115.956 -0.507 RESID 339 (S): HA 4.341 4.341 3.124 1.217 RESID 339 (S): C 175.087 175.087 175.939 -0.852 RESID 339 (S): CA 60.223 60.223 61.209 -0.986 RESID 339 (S): CB 63.446 63.446 62.361 1.085 RESID 339 (S): H 7.968 7.968 8.641 -0.673 RESID 340 (S): N 115.492 115.492 116.930 -1.438 RESID 340 (S): HA 4.422 4.422 4.239 0.183 RESID 340 (S): C 174.509 174.509 175.382 -0.873 RESID 340 (S): CA 59.193 59.193 59.654 -0.461 RESID 340 (S): CB 63.502 63.502 62.898 0.604 RESID 340 (S): H 8.130 8.130 7.792 0.338 RESID 341 (W): N 121.143 121.143 120.214 0.929 RESID 341 (W): HA 4.598 4.598 4.542 0.056 RESID 341 (W): C 175.444 175.444 176.068 -0.624 RESID 341 (W): CA 57.187 57.187 58.731 -1.544 RESID 341 (W): CB 29.442 29.442 29.828 -0.386 RESID 341 (W): H 7.940 7.940 8.045 -0.105 RESID 342 (Y): N 118.917 118.917 114.936 3.981 RESID 342 (Y): HA 4.574 4.574 4.861 -0.287 RESID 342 (Y): C 174.577 174.577 174.486 0.091 RESID 342 (Y): CA 57.251 57.251 54.894 2.357 RESID 342 (Y): CB 39.425 39.425 38.242 1.183 RESID 342 (Y): H 7.495 7.495 7.133 0.362 RESID 343 (A): N 125.090 125.090 122.915 2.175 RESID 343 (A): HA 4.552 4.552 4.722 -0.170 RESID 343 (A): CA 51.139 51.139 49.895 1.244 RESID 343 (A): CB 17.985 17.985 18.204 -0.219 RESID 343 (A): H 7.923 7.923 8.468 -0.545 RESID 344 (P): HA 4.296 4.296 4.164 0.132 RESID 344 (P): C 178.280 178.280 178.387 -0.107 RESID 344 (P): CA 65.382 65.382 65.230 0.152 RESID 344 (P): CB 31.493 31.493 31.759 -0.267 RESID 345 (E): N 117.313 117.313 118.118 -0.805 RESID 345 (E): HA 4.111 4.111 4.105 0.006 RESID 345 (E): C 178.144 178.144 178.800 -0.656 RESID 345 (E): CA 59.592 59.592 59.274 0.318 RESID 345 (E): CB 28.923 28.923 28.588 0.335 RESID 345 (E): H 8.810 8.810 8.943 -0.133 RESID 346 (A): N 121.742 121.742 122.385 -0.643 RESID 346 (A): HA 4.152 4.152 4.196 -0.044 RESID 346 (A): C 179.384 179.384 179.638 -0.254 RESID 346 (A): CA 54.977 54.977 54.996 -0.019 RESID 346 (A): CB 18.480 18.480 18.372 0.108 RESID 346 (A): H 7.854 7.854 7.984 -0.130 RESID 347 (L): N 118.053 118.053 120.899 -2.846 RESID 347 (L): HA 3.829 3.829 4.220 -0.391 RESID 347 (L): C 178.654 178.654 178.512 0.142 RESID 347 (L): CA 58.166 58.166 58.472 -0.306 RESID 347 (L): CB 41.714 41.714 42.066 -0.352 RESID 347 (L): H 7.731 7.731 8.004 -0.273 RESID 348 (Q): N 118.359 118.359 119.093 -0.734 RESID 348 (Q): HA 4.026 4.026 4.021 0.005 RESID 348 (Q): C 178.586 178.586 178.488 0.098 RESID 348 (Q): CA 59.631 59.631 59.572 0.059 RESID 348 (Q): CB 28.347 28.347 28.735 -0.388 RESID 348 (Q): H 8.070 8.070 8.710 -0.640 RESID 349 (K): N 118.713 118.713 121.174 -2.461 RESID 349 (K): HA 4.130 4.130 4.198 -0.068 RESID 349 (K): C 178.331 178.331 178.678 -0.347 RESID 349 (K): CA 59.113 59.113 58.617 0.496 RESID 349 (K): CB 31.832 31.832 32.048 -0.216 RESID 349 (K): H 7.892 7.892 8.238 -0.346 RESID 350 (W): N 120.914 120.914 122.377 -1.463 RESID 350 (W): HA 4.265 4.265 4.363 -0.098 RESID 350 (W): C 179.095 179.095 178.218 0.877 RESID 350 (W): CA 61.446 61.446 61.165 0.281 RESID 350 (W): CB 29.068 29.068 29.431 -0.363 RESID 350 (W): H 8.231 8.231 8.420 -0.189 RESID 351 (L): N 120.893 120.893 121.109 -0.216 RESID 351 (L): HA 4.191 4.191 3.463 0.728 RESID 351 (L): C 178.484 178.484 179.176 -0.692 RESID 351 (L): CA 57.888 57.888 56.659 1.229 RESID 351 (L): CB 41.629 41.629 40.733 0.896 RESID 351 (L): H 8.763 8.763 8.923 -0.160 RESID 352 (Q): N 116.806 116.806 119.674 -2.868 RESID 352 (Q): HA 4.035 4.035 3.957 0.078 RESID 352 (Q): C 178.603 178.603 178.547 0.056 RESID 352 (Q): CA 59.397 59.397 59.222 0.175 RESID 352 (Q): CB 28.288 28.288 28.715 -0.427 RESID 352 (Q): H 8.027 8.027 8.162 -0.135 RESID 353 (L): N 120.958 120.958 119.634 1.324 RESID 353 (L): HA 4.118 4.118 4.168 -0.050 RESID 353 (L): C 178.654 178.654 179.071 -0.417 RESID 353 (L): CA 58.294 58.294 58.001 0.293 RESID 353 (L): CB 42.009 42.009 41.319 0.690 RESID 353 (L): H 8.329 8.329 8.346 -0.017 RESID 354 (T): N 111.769 111.769 112.584 -0.815 RESID 354 (T): HA 3.629 3.629 3.813 -0.184 RESID 354 (T): C 176.038 176.038 176.259 -0.221 RESID 354 (T): CA 66.424 66.424 66.715 -0.291 RESID 354 (T): CB 68.479 68.479 68.573 -0.094 RESID 354 (T): H 8.176 8.176 8.455 -0.279 RESID 355 (H): N 118.801 118.801 121.505 -2.704 RESID 355 (H): HA 4.431 4.431 4.236 0.195 RESID 355 (H): C 178.586 178.586 176.974 1.612 RESID 355 (H): CA 59.087 59.087 60.093 -1.006 RESID 355 (H): CB 27.969 27.969 30.229 -2.260 RESID 355 (H): H 8.091 8.091 8.308 -0.217 RESID 356 (E): N 119.019 119.019 120.033 -1.014 RESID 356 (E): HA 3.984 3.984 3.973 0.011 RESID 356 (E): C 179.129 179.129 179.134 -0.005 RESID 356 (E): CA 59.448 59.448 59.663 -0.215 RESID 356 (E): CB 28.901 28.901 29.619 -0.718 RESID 356 (E): H 8.050 8.050 8.362 -0.312 RESID 357 (V): N 119.455 119.455 119.660 -0.205 RESID 357 (V): HA 3.591 3.591 3.660 -0.069 RESID 357 (V): C 177.516 177.516 177.608 -0.092 RESID 357 (V): CA 66.685 66.685 66.446 0.239 RESID 357 (V): CB 31.526 31.526 31.774 -0.248 RESID 357 (V): H 8.196 8.196 8.149 0.047 RESID 358 (E): N 119.514 119.514 121.228 -1.714 RESID 358 (E): HA 4.106 4.106 3.961 0.145 RESID 358 (E): C 178.263 178.263 178.622 -0.359 RESID 358 (E): CA 59.453 59.453 60.033 -0.580 RESID 358 (E): CB 29.347 29.347 29.567 -0.220 RESID 358 (E): H 8.002 8.002 7.990 0.012 RESID 359 (V): N 118.478 118.478 119.502 -1.024 RESID 359 (V): HA 3.694 3.694 3.377 0.317 RESID 359 (V): C 177.040 177.040 178.388 -1.348 RESID 359 (V): CA 66.626 66.626 66.171 0.455 RESID 359 (V): CB 31.684 31.684 31.320 0.364 RESID 359 (V): H 8.071 8.071 8.202 -0.131 RESID 360 (Q): N 119.545 119.545 119.431 0.114 RESID 360 (Q): HA 4.205 4.205 4.002 0.203 RESID 360 (Q): C 178.331 178.331 178.499 -0.168 RESID 360 (Q): CA 58.545 58.545 58.728 -0.183 RESID 360 (Q): CB 28.031 28.031 28.316 -0.285 RESID 360 (Q): H 8.042 8.042 8.047 -0.005 RESID 361 (Y): N 120.168 120.168 119.769 0.399 RESID 361 (Y): HA 4.145 4.145 4.139 0.006 RESID 361 (Y): C 177.176 177.176 177.778 -0.602 RESID 361 (Y): CA 61.552 61.552 60.274 1.278 RESID 361 (Y): CB 38.384 38.384 37.134 1.250 RESID 361 (Y): H 8.710 8.710 8.520 0.190 RESID 362 (Y): N 118.639 118.639 121.385 -2.746 RESID 362 (Y): HA 4.028 4.028 3.866 0.162 RESID 362 (Y): C 177.686 177.686 177.300 0.386 RESID 362 (Y): CA 61.787 61.787 61.574 0.213 RESID 362 (Y): CB 37.755 37.755 38.056 -0.301 RESID 362 (Y): H 8.433 8.433 7.606 0.827 RESID 363 (N): N 117.878 117.878 117.847 0.031 RESID 363 (N): HA 4.398 4.398 4.156 0.242 RESID 363 (N): C 177.940 177.940 177.671 0.269 RESID 363 (N): CA 56.601 56.601 55.774 0.827 RESID 363 (N): CB 38.384 38.384 38.068 0.316 RESID 363 (N): H 8.311 8.311 8.072 0.239 RESID 364 (I): N 121.461 121.461 120.369 1.092 RESID 364 (I): HA 3.774 3.774 3.543 0.231 RESID 364 (I): C 178.212 178.212 177.543 0.669 RESID 364 (I): CA 64.769 64.769 65.690 -0.921 RESID 364 (I): CB 37.884 37.884 37.915 -0.031 RESID 364 (I): H 8.189 8.189 8.578 -0.389 RESID 365 (K): N 120.817 120.817 119.250 1.567 RESID 365 (K): HA 3.913 3.913 4.019 -0.106 RESID 365 (K): C 179.401 179.401 178.953 0.448 RESID 365 (K): CA 59.156 59.156 59.365 -0.209 RESID 365 (K): CB 31.694 31.694 31.888 -0.194 RESID 365 (K): H 8.100 8.100 8.147 -0.047 RESID 366 (K): N 120.285 120.285 120.683 -0.398 RESID 366 (K): HA 3.956 3.956 3.870 0.086 RESID 366 (K): CA 59.319 59.319 59.562 -0.243 RESID 366 (K): CB 32.315 32.315 31.535 0.780 RESID 366 (K): H 8.317 8.317 8.120 0.197 RESID 367 (Q): HA 4.130 4.130 3.873 0.257 RESID 367 (Q): C 178.586 178.586 178.002 0.584 RESID 367 (Q): CA 58.629 58.629 59.627 -0.998 RESID 367 (Q): CB 28.663 28.663 28.705 -0.042 RESID 368 (N): N 117.903 117.903 118.369 -0.466 RESID 368 (N): HA 4.523 4.523 4.383 0.140 RESID 368 (N): C 177.125 177.125 177.423 -0.298 RESID 368 (N): CA 55.845 55.845 56.369 -0.524 RESID 368 (N): CB 38.525 38.525 38.407 0.118 RESID 368 (N): H 8.286 8.286 8.419 -0.133 RESID 369 (A): N 123.422 123.422 122.735 0.687 RESID 369 (A): HA 4.174 4.174 4.010 0.164 RESID 369 (A): C 179.690 179.690 179.987 -0.297 RESID 369 (A): CA 55.001 55.001 55.351 -0.350 RESID 369 (A): CB 18.062 18.062 18.048 0.014 RESID 369 (A): H 8.127 8.127 8.533 -0.406 RESID 370 (E): N 117.752 117.752 118.154 -0.402 RESID 370 (E): HA 4.035 4.035 3.962 0.073 RESID 370 (E): C 178.535 178.535 179.034 -0.499 RESID 370 (E): CA 59.314 59.314 59.445 -0.131 RESID 370 (E): CB 29.254 29.254 29.307 -0.053 RESID 370 (E): H 8.267 8.267 8.153 0.114 RESID 371 (K): N 118.542 118.542 120.442 -1.900 RESID 371 (K): HA 4.094 4.094 3.906 0.188 RESID 371 (K): C 178.246 178.246 179.016 -0.770 RESID 371 (K): CA 59.319 59.319 59.483 -0.163 RESID 371 (K): CB 32.321 32.321 32.371 -0.050 RESID 371 (K): H 7.961 7.961 8.078 -0.117 RESID 372 (Q): N 116.974 116.974 118.874 -1.900 RESID 372 (Q): HA 4.078 4.078 4.006 0.072 RESID 372 (Q): C 178.314 178.314 178.673 -0.359 RESID 372 (Q): CA 58.522 58.522 58.810 -0.288 RESID 372 (Q): CB 28.409 28.409 28.509 -0.100 RESID 372 (Q): H 7.913 7.913 8.492 -0.579 RESID 373 (L): N 120.206 120.206 120.166 0.040 RESID 373 (L): HA 4.135 4.135 3.920 0.215 RESID 373 (L): C 178.569 178.569 179.343 -0.774 RESID 373 (L): CA 57.501 57.501 57.879 -0.378 RESID 373 (L): CB 41.795 41.795 41.636 0.159 RESID 373 (L): H 7.940 7.940 8.537 -0.597 RESID 374 (L): N 119.726 119.726 119.605 0.121 RESID 374 (L): HA 4.085 4.085 4.051 0.034 RESID 374 (L): C 179.197 179.197 178.906 0.291 RESID 374 (L): CA 57.659 57.659 58.053 -0.394 RESID 374 (L): CB 41.743 41.743 41.717 0.026 RESID 374 (L): H 7.912 7.912 7.954 -0.042 RESID 375 (V): N 118.393 118.393 119.291 -0.898 RESID 375 (V): HA 3.840 3.840 3.688 0.152 RESID 375 (V): C 178.331 178.331 177.277 1.054 RESID 375 (V): CA 65.312 65.312 65.669 -0.357 RESID 375 (V): CB 31.917 31.917 31.574 0.343 RESID 375 (V): H 7.951 7.951 8.397 -0.446 RESID 376 (A): N 123.662 123.662 122.264 1.398 RESID 376 (A): HA 4.227 4.227 4.070 0.157 RESID 376 (A): C 179.605 179.605 179.513 0.092 RESID 376 (A): CA 54.242 54.242 55.376 -1.133 RESID 376 (A): CB 18.281 18.281 18.375 -0.094 RESID 376 (A): H 7.987 7.987 8.637 -0.650 RESID 377 (K): N 119.027 119.027 119.293 -0.266 RESID 377 (K): HA 4.144 4.144 3.913 0.231 RESID 377 (K): C 178.314 178.314 178.991 -0.677 RESID 377 (K): CA 58.634 58.634 60.068 -1.434 RESID 377 (K): CB 32.704 32.704 32.502 0.202 RESID 377 (K): H 8.257 8.257 8.144 0.113 RESID 378 (E): N 119.232 119.232 118.727 0.505 RESID 378 (E): HA 4.139 4.139 4.410 -0.271 RESID 378 (E): C 178.637 178.637 179.357 -0.720 RESID 378 (E): CA 58.573 58.573 58.704 -0.131 RESID 378 (E): CB 29.501 29.501 29.136 0.365 RESID 378 (E): H 8.303 8.303 8.148 0.155 RESID 379 (G): N 107.435 107.435 107.670 -0.235 RESID 379 (G): C 175.189 175.189 175.741 -0.552 RESID 379 (G): CA 46.390 46.390 46.893 -0.503 RESID 379 (G): H 8.283 8.283 8.509 -0.226 RESID 380 (A): N 123.157 123.157 124.162 -1.005 RESID 380 (A): HA 4.225 4.225 4.645 -0.420 RESID 380 (A): C 179.197 179.197 178.256 0.941 RESID 380 (A): CA 54.058 54.058 54.085 -0.027 RESID 380 (A): CB 18.530 18.530 18.791 -0.261 RESID 380 (A): H 8.035 8.035 8.078 -0.043 RESID 381 (E): N 117.199 117.199 117.177 0.022 RESID 381 (E): HA 4.176 4.176 4.130 0.046 RESID 381 (E): C 177.821 177.821 178.468 -0.647 RESID 381 (E): CA 58.066 58.066 58.279 -0.213 RESID 381 (E): CB 29.613 29.613 29.589 0.024 RESID 381 (E): H 8.147 8.147 7.962 0.185 RESID 382 (K): N 118.829 118.829 119.092 -0.263 RESID 382 (K): HA 4.192 4.192 4.234 -0.042 RESID 382 (K): C 177.686 177.686 178.275 -0.589 RESID 382 (K): CA 58.066 58.066 58.002 0.064 RESID 382 (K): CB 32.605 32.605 33.050 -0.445 RESID 382 (K): H 7.910 7.910 7.838 0.072 RESID 383 (I): N 117.650 117.650 117.864 -0.214 RESID 383 (I): HA 4.087 4.087 3.952 0.135 RESID 383 (I): C 176.616 176.616 176.424 0.192 RESID 383 (I): CA 62.106 62.106 63.247 -1.141 RESID 383 (I): CB 38.325 38.325 38.886 -0.562 RESID 383 (I): H 7.627 7.627 8.303 -0.676 RESID 384 (K): N 122.040 122.040 114.628 7.412 RESID 384 (K): HA 4.263 4.263 4.498 -0.235 RESID 384 (K): C 176.565 176.565 174.135 2.430 RESID 384 (K): CA 56.919 56.919 55.837 1.081 RESID 384 (K): CB 32.800 32.800 34.206 -1.406 RESID 384 (K): H 7.880 7.880 7.699 0.181 RESID 385 (K): N 120.437 120.437 119.200 1.237 RESID 385 (K): HA 4.334 4.334 4.773 -0.439 RESID 385 (K): C 176.106 176.106 174.879 1.227 RESID 385 (K): CA 56.351 56.351 55.245 1.106 RESID 385 (K): CB 33.068 33.068 35.297 -2.229 RESID 385 (K): H 7.927 7.927 8.222 -0.295 RESID 386 (K): N 122.228 122.228 120.204 2.024 RESID 386 (K): HA 4.327 4.327 4.899 -0.572 RESID 386 (K): C 175.325 175.325 175.855 -0.530 RESID 386 (K): CA 56.646 56.646 55.157 1.489 RESID 386 (K): CB 33.002 33.002 34.800 -1.798 RESID 386 (K): H 8.085 8.085 8.699 -0.614 N HA C CA CB H RESID -3 (H): ----- -0.042 -0.533 0.345 -0.440 ----- RESID -2 (M): -0.217 0.115 0.351 -0.310 1.514 0.840 RESID -1 (A): -2.594 -0.327 1.253 1.710 -1.275 0.117 RESID 313 (R): -0.020 -0.069 -0.340 -0.351 -0.306 -0.400 RESID 314 (Q): 2.089 0.147 0.367 1.281 2.292 -0.618 RESID 315 (K): 1.491 -0.061 -0.025 -0.414 1.352 0.307 RESID 316 (Y): 2.673 0.235 0.095 0.332 1.433 0.604 RESID 317 (A): 0.593 0.537 -0.200 -1.422 0.900 1.100 RESID 318 (E): 1.203 0.117 -0.422 0.300 0.809 -0.216 RESID 319 (E): -2.446 0.092 0.062 -0.314 -0.074 0.709 RESID 320 (E): 0.588 0.005 -0.945 -0.108 -0.505 -0.447 RESID 321 (L): 0.589 0.138 0.651 -0.846 0.707 -0.531 RESID 322 (E): -0.672 0.170 -0.046 -0.170 -0.831 -0.054 RESID 323 (Q): -0.693 0.044 0.280 0.412 -0.346 -0.430 RESID 324 (V): 0.811 -0.057 0.010 1.425 -0.253 -0.458 RESID 325 (R): -1.646 -0.024 0.837 0.343 0.144 0.138 RESID 326 (E): -0.589 0.005 -0.343 0.195 -0.081 -0.045 RESID 327 (A): 0.528 0.001 1.201 0.406 -0.931 -0.410 RESID 328 (L): -0.662 0.017 0.603 -0.153 -0.249 0.085 RESID 329 (R): 1.277 -0.255 0.561 1.263 0.784 0.108 RESID 330 (K): -1.264 -0.082 0.464 0.847 0.355 -0.032 RESID 331 (A): 0.826 0.069 -0.768 -0.231 -0.188 -0.270 RESID 332 (E): -1.085 -0.842 -1.005 -0.505 -1.176 -0.182 RESID 333 (K): -0.817 0.017 0.496 -0.958 -0.504 -0.327 RESID 334 (E): -2.102 0.155 0.525 -0.108 -0.304 -0.607 RESID 335 (L): -0.680 -0.120 0.629 0.835 0.806 0.117 RESID 336 (E): 0.217 0.162 -0.294 0.023 0.145 -0.021 RESID 337 (S): -2.600 0.111 -1.661 -1.093 0.236 -0.046 RESID 338 (H): -4.335 0.472 -2.875 -3.250 -1.391 -0.079 RESID 339 (S): -0.507 1.217 -0.852 -0.986 1.085 -0.673 RESID 340 (S): -1.438 0.183 -0.873 -0.461 0.604 0.338 RESID 341 (W): 0.929 0.056 -0.624 -1.544 -0.386 -0.105 RESID 342 (Y): 3.981 -0.287 0.091 2.357 1.183 0.362 RESID 343 (A): 2.175 -0.170 ----- 1.244 -0.219 -0.545 RESID 344 (P): ----- 0.132 -0.107 0.152 -0.267 ----- RESID 345 (E): -0.805 0.006 -0.656 0.318 0.335 -0.133 RESID 346 (A): -0.643 -0.044 -0.254 -0.019 0.108 -0.130 RESID 347 (L): -2.846 -0.391 0.142 -0.306 -0.352 -0.273 RESID 348 (Q): -0.734 0.005 0.098 0.059 -0.388 -0.640 RESID 349 (K): -2.461 -0.068 -0.347 0.496 -0.216 -0.346 RESID 350 (W): -1.463 -0.098 0.877 0.281 -0.363 -0.189 RESID 351 (L): -0.216 0.728 -0.692 1.229 0.896 -0.160 RESID 352 (Q): -2.868 0.078 0.056 0.175 -0.427 -0.135 RESID 353 (L): 1.324 -0.050 -0.417 0.293 0.690 -0.017 RESID 354 (T): -0.815 -0.184 -0.221 -0.291 -0.094 -0.279 RESID 355 (H): -2.704 0.195 1.612 -1.006 -2.260 -0.217 RESID 356 (E): -1.014 0.011 -0.005 -0.215 -0.718 -0.312 RESID 357 (V): -0.205 -0.069 -0.092 0.239 -0.248 0.047 RESID 358 (E): -1.714 0.145 -0.359 -0.580 -0.220 0.012 RESID 359 (V): -1.024 0.317 -1.348 0.455 0.364 -0.131 RESID 360 (Q): 0.114 0.203 -0.168 -0.183 -0.285 -0.005 RESID 361 (Y): 0.399 0.006 -0.602 1.278 1.250 0.190 RESID 362 (Y): -2.746 0.162 0.386 0.213 -0.301 0.827 RESID 363 (N): 0.031 0.242 0.269 0.827 0.316 0.239 RESID 364 (I): 1.092 0.231 0.669 -0.921 -0.031 -0.389 RESID 365 (K): 1.567 -0.106 0.448 -0.209 -0.194 -0.047 RESID 366 (K): -0.398 0.086 ----- -0.243 0.780 0.197 RESID 367 (Q): ----- 0.257 0.584 -0.998 -0.042 ----- RESID 368 (N): -0.466 0.140 -0.298 -0.524 0.118 -0.133 RESID 369 (A): 0.687 0.164 -0.297 -0.350 0.014 -0.406 RESID 370 (E): -0.402 0.073 -0.499 -0.131 -0.053 0.114 RESID 371 (K): -1.900 0.188 -0.770 -0.163 -0.050 -0.117 RESID 372 (Q): -1.900 0.072 -0.359 -0.288 -0.100 -0.579 RESID 373 (L): 0.040 0.215 -0.774 -0.378 0.159 -0.597 RESID 374 (L): 0.121 0.034 0.291 -0.394 0.026 -0.042 RESID 375 (V): -0.898 0.152 1.054 -0.357 0.343 -0.446 RESID 376 (A): 1.398 0.157 0.092 -1.133 -0.094 -0.650 RESID 377 (K): -0.266 0.231 -0.677 -1.434 0.202 0.113 RESID 378 (E): 0.505 -0.271 -0.720 -0.131 0.365 0.155 RESID 379 (G): -0.235 ----- -0.552 -0.503 ----- -0.226 RESID 380 (A): -1.005 -0.420 0.941 -0.027 -0.261 -0.043 RESID 381 (E): 0.022 0.046 -0.647 -0.213 0.024 0.185 RESID 382 (K): -0.263 -0.042 -0.589 0.064 -0.445 0.072 RESID 383 (I): -0.214 0.135 0.192 -1.141 -0.562 -0.676 RESID 384 (K): 7.412 -0.235 2.430 1.081 -1.406 0.181 RESID 385 (K): 1.237 -0.439 1.227 1.106 -2.229 -0.295 RESID 386 (K): 2.024 -0.572 -0.530 1.489 -1.798 -0.614 DATA CS_STAT_INFO N RMS: 1.723 ppm Count: 74 Average Difference: 0.225 +/- 1.720 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 79 Average Difference: -0.046 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 75 Average Difference: 0.053 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 78 Average Difference: 0.024 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 77 Average Difference: 0.033 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 74 Average Difference: 0.102 +/- 0.369 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.675 -0.154 RESID -4 (S): CA 58.261 58.261 58.199 0.062 RESID -4 (S): CB 64.002 64.002 62.283 1.719 RESID -3 (H): HA 4.717 4.717 4.503 0.214 RESID -3 (H): C 174.662 174.662 175.225 -0.563 RESID -3 (H): CA 56.091 56.091 56.876 -0.784 RESID -3 (H): CB 29.675 29.675 30.488 -0.814 RESID -2 (M): N 121.235 121.235 119.429 1.806 RESID -2 (M): HA 4.462 4.462 4.581 -0.119 RESID -2 (M): C 175.834 175.834 174.580 1.254 RESID -2 (M): CA 55.717 55.717 55.274 0.443 RESID -2 (M): CB 32.983 32.983 33.337 -0.354 RESID -2 (M): H 8.348 8.348 8.053 0.295 RESID -1 (A): N 124.911 124.911 125.184 -0.273 RESID -1 (A): HA 4.361 4.361 4.746 -0.385 RESID -1 (A): C 177.770 177.770 176.895 0.875 RESID -1 (A): CA 52.906 52.906 51.562 1.344 RESID -1 (A): CB 19.137 19.137 21.036 -1.899 RESID -1 (A): H 8.329 8.329 8.617 -0.288 RESID 313 (R): N 121.917 121.917 120.810 1.107 RESID 313 (R): HA 4.314 4.314 4.556 -0.242 RESID 313 (R): C 176.819 176.819 177.690 -0.871 RESID 313 (R): CA 57.182 57.182 56.492 0.690 RESID 313 (R): CB 30.431 30.431 31.095 -0.664 RESID 313 (R): H 8.258 8.258 8.604 -0.346 RESID 314 (Q): N 119.974 119.974 119.577 0.397 RESID 314 (Q): HA 4.248 4.248 4.221 0.027 RESID 314 (Q): C 176.361 176.361 176.156 0.205 RESID 314 (Q): CA 57.197 57.197 57.166 0.031 RESID 314 (Q): CB 29.056 29.056 27.756 1.300 RESID 314 (Q): H 8.187 8.187 8.531 -0.344 RESID 315 (K): N 120.673 120.673 119.708 0.965 RESID 315 (K): HA 4.212 4.212 4.081 0.131 RESID 315 (K): C 177.006 177.006 177.587 -0.581 RESID 315 (K): CA 57.392 57.392 58.010 -0.618 RESID 315 (K): CB 32.865 32.865 30.932 1.933 RESID 315 (K): H 8.038 8.038 8.344 -0.306 RESID 316 (Y): N 119.387 119.387 117.652 1.735 RESID 316 (Y): HA 4.561 4.561 4.191 0.370 RESID 316 (Y): C 176.683 176.683 176.773 -0.090 RESID 316 (Y): CA 58.656 58.656 58.563 0.093 RESID 316 (Y): CB 38.555 38.555 36.642 1.913 RESID 316 (Y): H 8.015 8.015 7.478 0.537 RESID 317 (A): N 123.397 123.397 122.313 1.084 RESID 317 (A): HA 4.270 4.270 3.765 0.505 RESID 317 (A): C 179.078 179.078 179.152 -0.074 RESID 317 (A): CA 54.082 54.082 55.220 -1.138 RESID 317 (A): CB 18.580 18.580 17.770 0.810 RESID 317 (A): H 8.289 8.289 7.418 0.871 RESID 318 (E): N 118.248 118.248 116.906 1.342 RESID 318 (E): HA 4.045 4.045 3.913 0.132 RESID 318 (E): C 178.246 178.246 178.426 -0.180 RESID 318 (E): CA 59.704 59.704 59.120 0.584 RESID 318 (E): CB 29.362 29.362 28.960 0.402 RESID 318 (E): H 8.518 8.518 7.921 0.597 RESID 319 (E): N 119.028 119.028 120.787 -1.759 RESID 319 (E): HA 4.146 4.146 4.109 0.037 RESID 319 (E): C 178.908 178.908 179.040 -0.132 RESID 319 (E): CA 59.230 59.230 58.926 0.304 RESID 319 (E): CB 29.337 29.337 29.368 -0.031 RESID 319 (E): H 8.294 8.294 7.704 0.590 RESID 320 (E): N 119.863 119.863 119.797 0.066 RESID 320 (E): HA 4.114 4.114 4.115 -0.001 RESID 320 (E): C 178.467 178.467 179.369 -0.902 RESID 320 (E): CA 59.230 59.230 59.484 -0.254 RESID 320 (E): CB 29.334 29.334 29.373 -0.039 RESID 320 (E): H 8.129 8.129 8.272 -0.143 RESID 321 (L): N 119.201 119.201 118.215 0.986 RESID 321 (L): HA 4.180 4.180 4.123 0.057 RESID 321 (L): C 179.401 179.401 179.122 0.279 RESID 321 (L): CA 57.849 57.849 58.533 -0.684 RESID 321 (L): CB 41.682 41.682 40.939 0.743 RESID 321 (L): H 8.046 8.046 8.453 -0.407 RESID 322 (E): N 118.917 118.917 119.643 -0.726 RESID 322 (E): HA 4.127 4.127 3.904 0.223 RESID 322 (E): C 178.942 178.942 179.259 -0.317 RESID 322 (E): CA 59.319 59.319 59.808 -0.489 RESID 322 (E): CB 28.763 28.763 29.012 -0.249 RESID 322 (E): H 8.076 8.076 8.137 -0.061 RESID 323 (Q): N 118.136 118.136 119.081 -0.945 RESID 323 (Q): HA 4.131 4.131 4.051 0.080 RESID 323 (Q): C 179.146 179.146 178.766 0.380 RESID 323 (Q): CA 59.052 59.052 58.836 0.216 RESID 323 (Q): CB 28.290 28.290 28.825 -0.535 RESID 323 (Q): H 7.837 7.837 8.093 -0.256 RESID 324 (V): N 121.469 121.469 119.661 1.808 RESID 324 (V): HA 3.694 3.694 3.725 -0.031 RESID 324 (V): C 177.431 177.431 177.316 0.115 RESID 324 (V): CA 66.456 66.456 65.361 1.095 RESID 324 (V): CB 31.540 31.540 31.685 -0.145 RESID 324 (V): H 8.019 8.019 8.309 -0.290 RESID 325 (R): N 119.067 119.067 120.677 -1.610 RESID 325 (R): HA 3.869 3.869 3.913 -0.044 RESID 325 (R): C 178.908 178.908 178.105 0.803 RESID 325 (R): CA 60.402 60.402 60.041 0.361 RESID 325 (R): CB 30.135 30.135 30.047 0.088 RESID 325 (R): H 8.382 8.382 8.261 0.121 RESID 326 (E): N 117.907 117.907 118.508 -0.601 RESID 326 (E): HA 4.167 4.167 4.165 0.002 RESID 326 (E): C 178.620 178.620 178.900 -0.280 RESID 326 (E): CA 59.052 59.052 58.916 0.136 RESID 326 (E): CB 29.176 29.176 29.218 -0.042 RESID 326 (E): H 8.086 8.086 8.113 -0.027 RESID 327 (A): N 123.254 123.254 122.783 0.471 RESID 327 (A): HA 4.164 4.164 4.168 -0.004 RESID 327 (A): C 180.845 180.845 179.667 1.178 RESID 327 (A): CA 55.352 55.352 54.971 0.381 RESID 327 (A): CB 17.593 17.593 18.513 -0.920 RESID 327 (A): H 8.012 8.012 8.414 -0.402 RESID 328 (L): N 119.188 119.188 119.396 -0.208 RESID 328 (L): HA 4.194 4.194 4.240 -0.046 RESID 328 (L): C 179.537 179.537 178.935 0.602 RESID 328 (L): CA 57.927 57.927 57.867 0.060 RESID 328 (L): CB 41.590 41.590 41.893 -0.303 RESID 328 (L): H 8.547 8.547 8.312 0.235 RESID 329 (R): N 120.052 120.052 119.423 0.629 RESID 329 (R): HA 4.197 4.197 4.479 -0.282 RESID 329 (R): C 179.435 179.435 178.837 0.598 RESID 329 (R): CA 59.445 59.445 57.994 1.451 RESID 329 (R): CB 30.075 30.075 29.309 0.766 RESID 329 (R): H 8.255 8.255 8.181 0.074 RESID 330 (K): N 119.711 119.711 120.981 -1.270 RESID 330 (K): HA 4.013 4.013 4.056 -0.043 RESID 330 (K): C 178.976 178.976 178.498 0.478 RESID 330 (K): CA 59.849 59.849 59.625 0.224 RESID 330 (K): CB 32.230 32.230 32.407 -0.177 RESID 330 (K): H 8.070 8.070 8.120 -0.050 RESID 331 (A): N 122.193 122.193 121.379 0.814 RESID 331 (A): HA 4.125 4.125 4.029 0.096 RESID 331 (A): C 179.282 179.282 179.954 -0.672 RESID 331 (A): CA 54.961 54.961 55.142 -0.181 RESID 331 (A): CB 17.874 17.874 17.995 -0.121 RESID 331 (A): H 8.157 8.157 8.245 -0.088 RESID 332 (E): N 117.825 117.825 119.018 -1.193 RESID 332 (E): HA 3.579 3.579 4.399 -0.820 RESID 332 (E): C 178.110 178.110 179.145 -1.035 RESID 332 (E): CA 59.676 59.676 60.204 -0.528 RESID 332 (E): CB 28.755 28.755 29.915 -1.160 RESID 332 (E): H 8.327 8.327 8.514 -0.187 RESID 333 (K): N 117.578 117.578 117.765 -0.187 RESID 333 (K): HA 4.062 4.062 4.336 -0.274 RESID 333 (K): C 179.622 179.622 179.277 0.345 RESID 333 (K): CA 58.316 58.316 58.908 -0.592 RESID 333 (K): CB 31.671 31.671 32.206 -0.535 RESID 333 (K): H 7.729 7.729 8.003 -0.274 RESID 334 (E): N 120.301 120.301 121.226 -0.925 RESID 334 (E): HA 4.135 4.135 4.011 0.124 RESID 334 (E): C 179.078 179.078 178.648 0.430 RESID 334 (E): CA 58.874 58.874 59.017 -0.143 RESID 334 (E): CB 28.957 28.957 29.372 -0.414 RESID 334 (E): H 7.926 7.926 8.385 -0.459 RESID 335 (L): N 120.877 120.877 121.211 -0.334 RESID 335 (L): HA 3.969 3.969 3.943 0.026 RESID 335 (L): C 179.061 179.061 178.469 0.592 RESID 335 (L): CA 57.901 57.901 57.188 0.713 RESID 335 (L): CB 41.515 41.515 40.552 0.963 RESID 335 (L): H 8.181 8.181 8.082 0.099 RESID 336 (E): N 117.199 117.199 117.347 -0.148 RESID 336 (E): HA 3.984 3.984 3.708 0.276 RESID 336 (E): C 178.263 178.263 178.466 -0.203 RESID 336 (E): CA 58.625 58.625 58.940 -0.314 RESID 336 (E): CB 29.368 29.368 28.828 0.540 RESID 336 (E): H 8.139 8.139 8.090 0.049 RESID 337 (S): N 112.635 112.635 113.087 -0.452 RESID 337 (S): HA 4.334 4.334 4.244 0.090 RESID 337 (S): C 174.747 174.747 176.536 -1.789 RESID 337 (S): CA 59.888 59.888 60.236 -0.348 RESID 337 (S): CB 63.634 63.634 63.404 0.230 RESID 337 (S): H 7.787 7.787 7.633 0.154 RESID 338 (H): N 118.553 118.553 122.045 -3.492 RESID 338 (H): HA 4.754 4.754 4.182 0.572 RESID 338 (H): C 174.730 174.730 177.193 -2.463 RESID 338 (H): CA 55.223 55.223 58.325 -3.102 RESID 338 (H): CB 28.533 28.533 29.630 -1.097 RESID 338 (H): H 7.829 7.829 7.988 -0.159 RESID 339 (S): N 115.449 115.449 115.682 -0.233 RESID 339 (S): HA 4.341 4.341 2.715 1.626 RESID 339 (S): C 175.087 175.087 176.021 -0.934 RESID 339 (S): CA 60.223 60.223 61.149 -0.926 RESID 339 (S): CB 63.446 63.446 62.659 0.787 RESID 339 (S): H 7.968 7.968 8.441 -0.473 RESID 340 (S): N 115.492 115.492 116.936 -1.444 RESID 340 (S): HA 4.422 4.422 4.347 0.075 RESID 340 (S): C 174.509 174.509 175.058 -0.549 RESID 340 (S): CA 59.193 59.193 60.602 -1.409 RESID 340 (S): CB 63.502 63.502 62.574 0.928 RESID 340 (S): H 8.130 8.130 7.621 0.509 RESID 341 (W): N 121.143 121.143 119.919 1.224 RESID 341 (W): HA 4.598 4.598 4.617 -0.019 RESID 341 (W): C 175.444 175.444 176.400 -0.956 RESID 341 (W): CA 57.187 57.187 58.258 -1.071 RESID 341 (W): CB 29.442 29.442 29.732 -0.290 RESID 341 (W): H 7.940 7.940 8.048 -0.108 RESID 342 (Y): N 118.917 118.917 115.118 3.799 RESID 342 (Y): HA 4.574 4.574 4.866 -0.292 RESID 342 (Y): C 174.577 174.577 174.874 -0.297 RESID 342 (Y): CA 57.251 57.251 54.980 2.271 RESID 342 (Y): CB 39.425 39.425 38.722 0.703 RESID 342 (Y): H 7.495 7.495 7.302 0.193 RESID 343 (A): N 125.090 125.090 123.125 1.965 RESID 343 (A): HA 4.552 4.552 4.782 -0.230 RESID 343 (A): CA 51.139 51.139 50.269 0.870 RESID 343 (A): CB 17.985 17.985 18.272 -0.287 RESID 343 (A): H 7.923 7.923 8.675 -0.752 RESID 344 (P): HA 4.296 4.296 4.278 0.018 RESID 344 (P): C 178.280 178.280 178.180 0.100 RESID 344 (P): CA 65.382 65.382 64.795 0.587 RESID 344 (P): CB 31.493 31.493 31.842 -0.349 RESID 345 (E): N 117.313 117.313 119.158 -1.845 RESID 345 (E): HA 4.111 4.111 4.116 -0.005 RESID 345 (E): C 178.144 178.144 178.375 -0.231 RESID 345 (E): CA 59.592 59.592 59.300 0.292 RESID 345 (E): CB 28.923 28.923 28.476 0.447 RESID 345 (E): H 8.810 8.810 8.972 -0.162 RESID 346 (A): N 121.742 121.742 122.119 -0.377 RESID 346 (A): HA 4.152 4.152 4.203 -0.051 RESID 346 (A): C 179.384 179.384 179.541 -0.157 RESID 346 (A): CA 54.977 54.977 54.898 0.079 RESID 346 (A): CB 18.480 18.480 18.255 0.225 RESID 346 (A): H 7.854 7.854 8.003 -0.149 RESID 347 (L): N 118.053 118.053 120.643 -2.590 RESID 347 (L): HA 3.829 3.829 4.276 -0.447 RESID 347 (L): C 178.654 178.654 178.899 -0.245 RESID 347 (L): CA 58.166 58.166 58.040 0.126 RESID 347 (L): CB 41.714 41.714 42.197 -0.482 RESID 347 (L): H 7.731 7.731 7.928 -0.197 RESID 348 (Q): N 118.359 118.359 118.520 -0.161 RESID 348 (Q): HA 4.026 4.026 4.046 -0.020 RESID 348 (Q): C 178.586 178.586 178.699 -0.113 RESID 348 (Q): CA 59.631 59.631 58.896 0.735 RESID 348 (Q): CB 28.347 28.347 28.127 0.220 RESID 348 (Q): H 8.070 8.070 8.754 -0.684 RESID 349 (K): N 118.713 118.713 121.682 -2.969 RESID 349 (K): HA 4.130 4.130 4.105 0.025 RESID 349 (K): C 178.331 178.331 178.793 -0.462 RESID 349 (K): CA 59.113 59.113 59.558 -0.445 RESID 349 (K): CB 31.832 31.832 32.483 -0.651 RESID 349 (K): H 7.892 7.892 8.247 -0.355 RESID 350 (W): N 120.914 120.914 122.169 -1.255 RESID 350 (W): HA 4.265 4.265 4.303 -0.038 RESID 350 (W): C 179.095 179.095 178.413 0.682 RESID 350 (W): CA 61.446 61.446 61.093 0.353 RESID 350 (W): CB 29.068 29.068 29.367 -0.299 RESID 350 (W): H 8.231 8.231 8.465 -0.234 RESID 351 (L): N 120.893 120.893 121.055 -0.162 RESID 351 (L): HA 4.191 4.191 3.461 0.730 RESID 351 (L): C 178.484 178.484 179.192 -0.708 RESID 351 (L): CA 57.888 57.888 56.678 1.210 RESID 351 (L): CB 41.629 41.629 40.756 0.873 RESID 351 (L): H 8.763 8.763 8.863 -0.100 RESID 352 (Q): N 116.806 116.806 119.777 -2.971 RESID 352 (Q): HA 4.035 4.035 3.968 0.067 RESID 352 (Q): C 178.603 178.603 178.733 -0.130 RESID 352 (Q): CA 59.397 59.397 59.377 0.020 RESID 352 (Q): CB 28.288 28.288 28.742 -0.454 RESID 352 (Q): H 8.027 8.027 8.364 -0.337 RESID 353 (L): N 120.958 120.958 119.441 1.517 RESID 353 (L): HA 4.118 4.118 4.113 0.005 RESID 353 (L): C 178.654 178.654 179.141 -0.487 RESID 353 (L): CA 58.294 58.294 58.291 0.003 RESID 353 (L): CB 42.009 42.009 41.574 0.435 RESID 353 (L): H 8.329 8.329 8.579 -0.250 RESID 354 (T): N 111.769 111.769 114.432 -2.663 RESID 354 (T): HA 3.629 3.629 3.837 -0.208 RESID 354 (T): C 176.038 176.038 176.366 -0.328 RESID 354 (T): CA 66.424 66.424 67.457 -1.033 RESID 354 (T): CB 68.479 68.479 68.060 0.419 RESID 354 (T): H 8.176 8.176 8.497 -0.321 RESID 355 (H): N 118.801 118.801 121.745 -2.944 RESID 355 (H): HA 4.431 4.431 4.109 0.322 RESID 355 (H): C 178.586 178.586 177.095 1.491 RESID 355 (H): CA 59.087 59.087 60.302 -1.215 RESID 355 (H): CB 27.969 27.969 30.122 -2.153 RESID 355 (H): H 8.091 8.091 8.365 -0.274 RESID 356 (E): N 119.019 119.019 120.217 -1.198 RESID 356 (E): HA 3.984 3.984 3.912 0.072 RESID 356 (E): C 179.129 179.129 178.964 0.165 RESID 356 (E): CA 59.448 59.448 59.627 -0.179 RESID 356 (E): CB 28.901 28.901 29.592 -0.691 RESID 356 (E): H 8.050 8.050 8.266 -0.216 RESID 357 (V): N 119.455 119.455 119.777 -0.322 RESID 357 (V): HA 3.591 3.591 3.629 -0.038 RESID 357 (V): C 177.516 177.516 177.891 -0.375 RESID 357 (V): CA 66.685 66.685 66.605 0.080 RESID 357 (V): CB 31.526 31.526 31.712 -0.186 RESID 357 (V): H 8.196 8.196 8.404 -0.208 RESID 358 (E): N 119.514 119.514 121.228 -1.714 RESID 358 (E): HA 4.106 4.106 4.305 -0.199 RESID 358 (E): C 178.263 178.263 178.944 -0.681 RESID 358 (E): CA 59.453 59.453 60.255 -0.802 RESID 358 (E): CB 29.347 29.347 29.672 -0.325 RESID 358 (E): H 8.002 8.002 7.982 0.020 RESID 359 (V): N 118.478 118.478 119.739 -1.261 RESID 359 (V): HA 3.694 3.694 3.399 0.295 RESID 359 (V): C 177.040 177.040 178.342 -1.302 RESID 359 (V): CA 66.626 66.626 66.256 0.370 RESID 359 (V): CB 31.684 31.684 31.313 0.371 RESID 359 (V): H 8.071 8.071 8.203 -0.132 RESID 360 (Q): N 119.545 119.545 119.746 -0.201 RESID 360 (Q): HA 4.205 4.205 3.985 0.220 RESID 360 (Q): C 178.331 178.331 178.398 -0.067 RESID 360 (Q): CA 58.545 58.545 58.922 -0.377 RESID 360 (Q): CB 28.031 28.031 28.275 -0.244 RESID 360 (Q): H 8.042 8.042 8.507 -0.465 RESID 361 (Y): N 120.168 120.168 120.620 -0.452 RESID 361 (Y): HA 4.145 4.145 4.076 0.069 RESID 361 (Y): C 177.176 177.176 177.588 -0.412 RESID 361 (Y): CA 61.552 61.552 60.875 0.677 RESID 361 (Y): CB 38.384 38.384 37.285 1.099 RESID 361 (Y): H 8.710 8.710 8.620 0.090 RESID 362 (Y): N 118.639 118.639 120.525 -1.886 RESID 362 (Y): HA 4.028 4.028 3.398 0.630 RESID 362 (Y): C 177.686 177.686 177.418 0.268 RESID 362 (Y): CA 61.787 61.787 61.333 0.454 RESID 362 (Y): CB 37.755 37.755 37.990 -0.235 RESID 362 (Y): H 8.433 8.433 7.594 0.839 RESID 363 (N): N 117.878 117.878 117.857 0.021 RESID 363 (N): HA 4.398 4.398 4.160 0.238 RESID 363 (N): C 177.940 177.940 177.843 0.097 RESID 363 (N): CA 56.601 56.601 56.447 0.154 RESID 363 (N): CB 38.384 38.384 38.624 -0.240 RESID 363 (N): H 8.311 8.311 8.207 0.104 RESID 364 (I): N 121.461 121.461 120.761 0.700 RESID 364 (I): HA 3.774 3.774 3.577 0.197 RESID 364 (I): C 178.212 178.212 177.567 0.645 RESID 364 (I): CA 64.769 64.769 65.545 -0.776 RESID 364 (I): CB 37.884 37.884 37.961 -0.077 RESID 364 (I): H 8.189 8.189 8.531 -0.342 RESID 365 (K): N 120.817 120.817 119.352 1.465 RESID 365 (K): HA 3.913 3.913 4.043 -0.130 RESID 365 (K): C 179.401 179.401 179.027 0.374 RESID 365 (K): CA 59.156 59.156 59.353 -0.197 RESID 365 (K): CB 31.694 31.694 31.955 -0.261 RESID 365 (K): H 8.100 8.100 8.422 -0.322 RESID 366 (K): N 120.285 120.285 120.860 -0.575 RESID 366 (K): HA 3.956 3.956 3.828 0.128 RESID 366 (K): CA 59.319 59.319 59.239 0.080 RESID 366 (K): CB 32.315 32.315 31.537 0.778 RESID 366 (K): H 8.317 8.317 8.200 0.117 RESID 367 (Q): HA 4.130 4.130 3.900 0.230 RESID 367 (Q): C 178.586 178.586 178.345 0.241 RESID 367 (Q): CA 58.629 58.629 59.207 -0.578 RESID 367 (Q): CB 28.663 28.663 28.597 0.066 RESID 368 (N): N 117.903 117.903 118.401 -0.498 RESID 368 (N): HA 4.523 4.523 4.364 0.159 RESID 368 (N): C 177.125 177.125 177.422 -0.297 RESID 368 (N): CA 55.845 55.845 56.450 -0.605 RESID 368 (N): CB 38.525 38.525 38.397 0.129 RESID 368 (N): H 8.286 8.286 8.441 -0.155 RESID 369 (A): N 123.422 123.422 122.398 1.024 RESID 369 (A): HA 4.174 4.174 4.015 0.159 RESID 369 (A): C 179.690 179.690 179.877 -0.187 RESID 369 (A): CA 55.001 55.001 55.246 -0.245 RESID 369 (A): CB 18.062 18.062 18.190 -0.128 RESID 369 (A): H 8.127 8.127 8.371 -0.244 RESID 370 (E): N 117.752 117.752 118.530 -0.778 RESID 370 (E): HA 4.035 4.035 3.891 0.144 RESID 370 (E): C 178.535 178.535 178.920 -0.385 RESID 370 (E): CA 59.314 59.314 59.580 -0.266 RESID 370 (E): CB 29.254 29.254 29.452 -0.198 RESID 370 (E): H 8.267 8.267 8.400 -0.133 RESID 371 (K): N 118.542 118.542 120.278 -1.736 RESID 371 (K): HA 4.094 4.094 3.898 0.196 RESID 371 (K): C 178.246 178.246 178.922 -0.676 RESID 371 (K): CA 59.319 59.319 59.467 -0.148 RESID 371 (K): CB 32.321 32.321 32.353 -0.032 RESID 371 (K): H 7.961 7.961 8.091 -0.130 RESID 372 (Q): N 116.974 116.974 118.936 -1.962 RESID 372 (Q): HA 4.078 4.078 3.996 0.082 RESID 372 (Q): C 178.314 178.314 178.598 -0.284 RESID 372 (Q): CA 58.522 58.522 58.983 -0.461 RESID 372 (Q): CB 28.409 28.409 28.555 -0.146 RESID 372 (Q): H 7.913 7.913 8.447 -0.534 RESID 373 (L): N 120.206 120.206 119.831 0.375 RESID 373 (L): HA 4.135 4.135 3.926 0.209 RESID 373 (L): C 178.569 178.569 179.468 -0.899 RESID 373 (L): CA 57.501 57.501 57.773 -0.272 RESID 373 (L): CB 41.795 41.795 41.624 0.171 RESID 373 (L): H 7.940 7.940 8.429 -0.489 RESID 374 (L): N 119.726 119.726 120.001 -0.275 RESID 374 (L): HA 4.085 4.085 4.033 0.052 RESID 374 (L): C 179.197 179.197 178.292 0.905 RESID 374 (L): CA 57.659 57.659 57.935 -0.276 RESID 374 (L): CB 41.743 41.743 41.600 0.143 RESID 374 (L): H 7.912 7.912 7.820 0.092 RESID 375 (V): N 118.393 118.393 119.916 -1.523 RESID 375 (V): HA 3.840 3.840 3.532 0.308 RESID 375 (V): C 178.331 178.331 177.772 0.559 RESID 375 (V): CA 65.312 65.312 67.385 -2.073 RESID 375 (V): CB 31.917 31.917 31.082 0.835 RESID 375 (V): H 7.951 7.951 8.522 -0.571 RESID 376 (A): N 123.662 123.662 120.920 2.742 RESID 376 (A): HA 4.227 4.227 4.034 0.193 RESID 376 (A): C 179.605 179.605 179.412 0.193 RESID 376 (A): CA 54.242 54.242 55.263 -1.021 RESID 376 (A): CB 18.281 18.281 18.104 0.177 RESID 376 (A): H 7.987 7.987 8.535 -0.548 RESID 377 (K): N 119.027 119.027 119.575 -0.548 RESID 377 (K): HA 4.144 4.144 3.943 0.201 RESID 377 (K): C 178.314 178.314 178.743 -0.429 RESID 377 (K): CA 58.634 58.634 59.709 -1.075 RESID 377 (K): CB 32.704 32.704 32.340 0.364 RESID 377 (K): H 8.257 8.257 7.935 0.322 RESID 378 (E): N 119.232 119.232 118.348 0.884 RESID 378 (E): HA 4.139 4.139 4.014 0.125 RESID 378 (E): C 178.637 178.637 179.156 -0.519 RESID 378 (E): CA 58.573 58.573 59.290 -0.717 RESID 378 (E): CB 29.501 29.501 29.313 0.188 RESID 378 (E): H 8.303 8.303 8.207 0.096 RESID 379 (G): N 107.435 107.435 107.107 0.328 RESID 379 (G): C 175.189 175.189 175.944 -0.755 RESID 379 (G): CA 46.390 46.390 47.149 -0.759 RESID 379 (G): H 8.283 8.283 8.611 -0.328 RESID 380 (A): N 123.157 123.157 124.597 -1.440 RESID 380 (A): HA 4.225 4.225 4.427 -0.202 RESID 380 (A): C 179.197 179.197 178.689 0.508 RESID 380 (A): CA 54.058 54.058 54.328 -0.270 RESID 380 (A): CB 18.530 18.530 18.917 -0.387 RESID 380 (A): H 8.035 8.035 8.035 -0.000 RESID 381 (E): N 117.199 117.199 117.046 0.153 RESID 381 (E): HA 4.176 4.176 4.132 0.044 RESID 381 (E): C 177.821 177.821 178.411 -0.590 RESID 381 (E): CA 58.066 58.066 58.231 -0.165 RESID 381 (E): CB 29.613 29.613 29.561 0.052 RESID 381 (E): H 8.147 8.147 8.054 0.093 RESID 382 (K): N 118.829 118.829 118.906 -0.077 RESID 382 (K): HA 4.192 4.192 4.269 -0.077 RESID 382 (K): C 177.686 177.686 178.049 -0.363 RESID 382 (K): CA 58.066 58.066 57.801 0.265 RESID 382 (K): CB 32.605 32.605 33.148 -0.543 RESID 382 (K): H 7.910 7.910 7.854 0.056 RESID 383 (I): N 117.650 117.650 118.090 -0.440 RESID 383 (I): HA 4.087 4.087 3.944 0.143 RESID 383 (I): C 176.616 176.616 176.586 0.030 RESID 383 (I): CA 62.106 62.106 63.215 -1.109 RESID 383 (I): CB 38.325 38.325 38.795 -0.470 RESID 383 (I): H 7.627 7.627 8.314 -0.687 RESID 384 (K): N 122.040 122.040 116.906 5.134 RESID 384 (K): HA 4.263 4.263 4.375 -0.112 RESID 384 (K): C 176.565 176.565 174.978 1.587 RESID 384 (K): CA 56.919 56.919 56.117 0.802 RESID 384 (K): CB 32.800 32.800 34.157 -1.357 RESID 384 (K): H 7.880 7.880 7.554 0.326 RESID 385 (K): N 120.437 120.437 121.957 -1.520 RESID 385 (K): HA 4.334 4.334 4.570 -0.236 RESID 385 (K): C 176.106 176.106 176.269 -0.163 RESID 385 (K): CA 56.351 56.351 55.437 0.915 RESID 385 (K): CB 33.068 33.068 33.243 -0.175 RESID 385 (K): H 7.927 7.927 8.209 -0.282 RESID 386 (K): N 122.228 122.228 119.825 2.403 RESID 386 (K): HA 4.327 4.327 4.176 0.151 RESID 386 (K): C 175.325 175.325 176.036 -0.711 RESID 386 (K): CA 56.646 56.646 56.301 0.345 RESID 386 (K): CB 33.002 33.002 32.980 0.021 RESID 386 (K): H 8.085 8.085 8.302 -0.217 N HA C CA CB H RESID -3 (H): ----- 0.214 -0.563 -0.784 -0.814 ----- RESID -2 (M): 1.806 -0.119 1.254 0.443 -0.354 0.295 RESID -1 (A): -0.273 -0.385 0.875 1.344 -1.899 -0.288 RESID 313 (R): 1.107 -0.242 -0.871 0.690 -0.664 -0.346 RESID 314 (Q): 0.397 0.027 0.205 0.031 1.300 -0.344 RESID 315 (K): 0.965 0.131 -0.581 -0.618 1.933 -0.306 RESID 316 (Y): 1.735 0.370 -0.090 0.093 1.913 0.537 RESID 317 (A): 1.084 0.505 -0.074 -1.138 0.810 0.871 RESID 318 (E): 1.342 0.132 -0.180 0.584 0.402 0.597 RESID 319 (E): -1.759 0.037 -0.132 0.304 -0.031 0.590 RESID 320 (E): 0.066 -0.001 -0.902 -0.254 -0.039 -0.143 RESID 321 (L): 0.986 0.057 0.279 -0.684 0.743 -0.407 RESID 322 (E): -0.726 0.223 -0.317 -0.489 -0.249 -0.061 RESID 323 (Q): -0.945 0.080 0.380 0.216 -0.535 -0.256 RESID 324 (V): 1.808 -0.031 0.115 1.095 -0.145 -0.290 RESID 325 (R): -1.610 -0.044 0.803 0.361 0.088 0.121 RESID 326 (E): -0.601 0.002 -0.280 0.136 -0.042 -0.027 RESID 327 (A): 0.471 -0.004 1.178 0.381 -0.920 -0.402 RESID 328 (L): -0.208 -0.046 0.602 0.060 -0.303 0.235 RESID 329 (R): 0.629 -0.282 0.598 1.451 0.766 0.074 RESID 330 (K): -1.270 -0.043 0.478 0.224 -0.177 -0.050 RESID 331 (A): 0.814 0.096 -0.672 -0.181 -0.121 -0.088 RESID 332 (E): -1.193 -0.820 -1.035 -0.528 -1.160 -0.187 RESID 333 (K): -0.187 -0.274 0.345 -0.592 -0.535 -0.274 RESID 334 (E): -0.925 0.124 0.430 -0.143 -0.414 -0.459 RESID 335 (L): -0.334 0.026 0.592 0.713 0.963 0.099 RESID 336 (E): -0.148 0.276 -0.203 -0.314 0.540 0.049 RESID 337 (S): -0.452 0.090 -1.789 -0.348 0.230 0.154 RESID 338 (H): -3.492 0.572 -2.463 -3.102 -1.097 -0.159 RESID 339 (S): -0.233 1.626 -0.934 -0.926 0.787 -0.473 RESID 340 (S): -1.444 0.075 -0.549 -1.409 0.928 0.509 RESID 341 (W): 1.224 -0.019 -0.956 -1.071 -0.290 -0.108 RESID 342 (Y): 3.799 -0.292 -0.297 2.271 0.703 0.193 RESID 343 (A): 1.965 -0.230 ----- 0.870 -0.287 -0.752 RESID 344 (P): ----- 0.018 0.100 0.587 -0.349 ----- RESID 345 (E): -1.845 -0.005 -0.231 0.292 0.447 -0.162 RESID 346 (A): -0.377 -0.051 -0.157 0.079 0.225 -0.149 RESID 347 (L): -2.590 -0.447 -0.245 0.126 -0.482 -0.197 RESID 348 (Q): -0.161 -0.020 -0.113 0.735 0.220 -0.684 RESID 349 (K): -2.969 0.025 -0.462 -0.445 -0.651 -0.355 RESID 350 (W): -1.255 -0.038 0.682 0.353 -0.299 -0.234 RESID 351 (L): -0.162 0.730 -0.708 1.210 0.873 -0.100 RESID 352 (Q): -2.971 0.067 -0.130 0.020 -0.454 -0.337 RESID 353 (L): 1.517 0.005 -0.487 0.003 0.435 -0.250 RESID 354 (T): -2.663 -0.208 -0.328 -1.033 0.419 -0.321 RESID 355 (H): -2.944 0.322 1.491 -1.215 -2.153 -0.274 RESID 356 (E): -1.198 0.072 0.165 -0.179 -0.691 -0.216 RESID 357 (V): -0.322 -0.038 -0.375 0.080 -0.186 -0.208 RESID 358 (E): -1.714 -0.199 -0.681 -0.802 -0.325 0.020 RESID 359 (V): -1.261 0.295 -1.302 0.370 0.371 -0.132 RESID 360 (Q): -0.201 0.220 -0.067 -0.377 -0.244 -0.465 RESID 361 (Y): -0.452 0.069 -0.412 0.677 1.099 0.090 RESID 362 (Y): -1.886 0.630 0.268 0.454 -0.235 0.839 RESID 363 (N): 0.021 0.238 0.097 0.154 -0.240 0.104 RESID 364 (I): 0.700 0.197 0.645 -0.776 -0.077 -0.342 RESID 365 (K): 1.465 -0.130 0.374 -0.197 -0.261 -0.322 RESID 366 (K): -0.575 0.128 ----- 0.080 0.778 0.117 RESID 367 (Q): ----- 0.230 0.241 -0.578 0.066 ----- RESID 368 (N): -0.498 0.159 -0.297 -0.605 0.129 -0.155 RESID 369 (A): 1.024 0.159 -0.187 -0.245 -0.128 -0.244 RESID 370 (E): -0.778 0.144 -0.385 -0.266 -0.198 -0.133 RESID 371 (K): -1.736 0.196 -0.676 -0.148 -0.032 -0.130 RESID 372 (Q): -1.962 0.082 -0.284 -0.461 -0.146 -0.534 RESID 373 (L): 0.375 0.209 -0.899 -0.272 0.171 -0.489 RESID 374 (L): -0.275 0.052 0.905 -0.276 0.143 0.092 RESID 375 (V): -1.523 0.308 0.559 -2.073 0.835 -0.571 RESID 376 (A): 2.742 0.193 0.193 -1.021 0.177 -0.548 RESID 377 (K): -0.548 0.201 -0.429 -1.075 0.364 0.322 RESID 378 (E): 0.884 0.125 -0.519 -0.717 0.188 0.096 RESID 379 (G): 0.328 ----- -0.755 -0.759 ----- -0.328 RESID 380 (A): -1.440 -0.202 0.508 -0.270 -0.387 -0.000 RESID 381 (E): 0.153 0.044 -0.590 -0.165 0.052 0.093 RESID 382 (K): -0.077 -0.077 -0.363 0.265 -0.543 0.056 RESID 383 (I): -0.440 0.143 0.030 -1.109 -0.470 -0.687 RESID 384 (K): 5.134 -0.112 1.587 0.802 -1.357 0.326 RESID 385 (K): -1.520 -0.236 -0.163 0.915 -0.175 -0.282 RESID 386 (K): 2.403 0.151 -0.711 0.345 0.021 -0.217 DATA CS_STAT_INFO N RMS: 1.561 ppm Count: 74 Average Difference: 0.205 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 79 Average Difference: -0.075 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.697 ppm Count: 75 Average Difference: 0.118 +/- 0.692 ppm DATA CS_STAT_INFO CA RMS: 0.801 ppm Count: 78 Average Difference: 0.112 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 77 Average Difference: -0.009 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 74 Average Difference: 0.108 +/- 0.332 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.819 -0.298 RESID -4 (S): CA 58.261 58.261 58.081 0.180 RESID -4 (S): CB 64.002 64.002 64.873 -0.871 RESID -3 (H): HA 4.717 4.717 4.852 -0.135 RESID -3 (H): C 174.662 174.662 175.201 -0.539 RESID -3 (H): CA 56.091 56.091 56.098 -0.007 RESID -3 (H): CB 29.675 29.675 30.445 -0.770 RESID -2 (M): N 121.235 121.235 117.308 3.927 RESID -2 (M): HA 4.462 4.462 4.511 -0.049 RESID -2 (M): C 175.834 175.834 175.363 0.471 RESID -2 (M): CA 55.717 55.717 55.516 0.201 RESID -2 (M): CB 32.983 32.983 32.408 0.575 RESID -2 (M): H 8.348 8.348 7.658 0.690 RESID -1 (A): N 124.911 124.911 124.091 0.820 RESID -1 (A): HA 4.361 4.361 4.264 0.097 RESID -1 (A): C 177.770 177.770 177.560 0.210 RESID -1 (A): CA 52.906 52.906 52.498 0.408 RESID -1 (A): CB 19.137 19.137 19.119 0.018 RESID -1 (A): H 8.329 8.329 7.904 0.425 RESID 313 (R): N 121.917 121.917 122.374 -0.457 RESID 313 (R): HA 4.314 4.314 4.357 -0.043 RESID 313 (R): C 176.819 176.819 176.761 0.058 RESID 313 (R): CA 57.182 57.182 57.452 -0.270 RESID 313 (R): CB 30.431 30.431 30.373 0.058 RESID 313 (R): H 8.258 8.258 8.921 -0.663 RESID 314 (Q): N 119.974 119.974 117.742 2.232 RESID 314 (Q): HA 4.248 4.248 4.720 -0.472 RESID 314 (Q): C 176.361 176.361 175.905 0.456 RESID 314 (Q): CA 57.197 57.197 56.003 1.194 RESID 314 (Q): CB 29.056 29.056 27.841 1.215 RESID 314 (Q): H 8.187 8.187 8.397 -0.210 RESID 315 (K): N 120.673 120.673 121.263 -0.590 RESID 315 (K): HA 4.212 4.212 4.037 0.175 RESID 315 (K): C 177.006 177.006 177.537 -0.531 RESID 315 (K): CA 57.392 57.392 57.377 0.015 RESID 315 (K): CB 32.865 32.865 30.999 1.866 RESID 315 (K): H 8.038 8.038 7.580 0.458 RESID 316 (Y): N 119.387 119.387 116.909 2.478 RESID 316 (Y): HA 4.561 4.561 4.513 0.048 RESID 316 (Y): C 176.683 176.683 177.246 -0.563 RESID 316 (Y): CA 58.656 58.656 58.706 -0.050 RESID 316 (Y): CB 38.555 38.555 36.502 2.053 RESID 316 (Y): H 8.015 8.015 7.804 0.211 RESID 317 (A): N 123.397 123.397 122.214 1.183 RESID 317 (A): HA 4.270 4.270 3.755 0.515 RESID 317 (A): C 179.078 179.078 179.325 -0.247 RESID 317 (A): CA 54.082 54.082 54.938 -0.856 RESID 317 (A): CB 18.580 18.580 17.865 0.715 RESID 317 (A): H 8.289 8.289 7.546 0.743 RESID 318 (E): N 118.248 118.248 117.169 1.079 RESID 318 (E): HA 4.045 4.045 3.905 0.140 RESID 318 (E): C 178.246 178.246 178.746 -0.500 RESID 318 (E): CA 59.704 59.704 59.711 -0.007 RESID 318 (E): CB 29.362 29.362 28.990 0.372 RESID 318 (E): H 8.518 8.518 8.344 0.174 RESID 319 (E): N 119.028 119.028 120.205 -1.177 RESID 319 (E): HA 4.146 4.146 4.074 0.072 RESID 319 (E): C 178.908 178.908 179.074 -0.166 RESID 319 (E): CA 59.230 59.230 59.267 -0.037 RESID 319 (E): CB 29.337 29.337 29.546 -0.209 RESID 319 (E): H 8.294 8.294 7.595 0.699 RESID 320 (E): N 119.863 119.863 119.459 0.404 RESID 320 (E): HA 4.114 4.114 4.153 -0.039 RESID 320 (E): C 178.467 178.467 179.493 -1.026 RESID 320 (E): CA 59.230 59.230 59.192 0.038 RESID 320 (E): CB 29.334 29.334 29.469 -0.135 RESID 320 (E): H 8.129 8.129 8.514 -0.385 RESID 321 (L): N 119.201 119.201 117.953 1.248 RESID 321 (L): HA 4.180 4.180 4.165 0.015 RESID 321 (L): C 179.401 179.401 178.940 0.461 RESID 321 (L): CA 57.849 57.849 58.142 -0.293 RESID 321 (L): CB 41.682 41.682 40.749 0.933 RESID 321 (L): H 8.046 8.046 8.563 -0.517 RESID 322 (E): N 118.917 118.917 120.129 -1.212 RESID 322 (E): HA 4.127 4.127 3.926 0.201 RESID 322 (E): C 178.942 178.942 179.026 -0.084 RESID 322 (E): CA 59.319 59.319 59.622 -0.303 RESID 322 (E): CB 28.763 28.763 29.534 -0.771 RESID 322 (E): H 8.076 8.076 8.150 -0.074 RESID 323 (Q): N 118.136 118.136 118.215 -0.079 RESID 323 (Q): HA 4.131 4.131 4.116 0.015 RESID 323 (Q): C 179.146 179.146 178.823 0.323 RESID 323 (Q): CA 59.052 59.052 58.393 0.659 RESID 323 (Q): CB 28.290 28.290 28.594 -0.304 RESID 323 (Q): H 7.837 7.837 8.358 -0.521 RESID 324 (V): N 121.469 121.469 121.460 0.009 RESID 324 (V): HA 3.694 3.694 3.734 -0.040 RESID 324 (V): C 177.431 177.431 177.292 0.139 RESID 324 (V): CA 66.456 66.456 65.467 0.989 RESID 324 (V): CB 31.540 31.540 31.709 -0.168 RESID 324 (V): H 8.019 8.019 8.278 -0.259 RESID 325 (R): N 119.067 119.067 120.767 -1.700 RESID 325 (R): HA 3.869 3.869 3.958 -0.089 RESID 325 (R): C 178.908 178.908 178.180 0.728 RESID 325 (R): CA 60.402 60.402 59.697 0.705 RESID 325 (R): CB 30.135 30.135 29.806 0.329 RESID 325 (R): H 8.382 8.382 8.270 0.112 RESID 326 (E): N 117.907 117.907 118.891 -0.984 RESID 326 (E): HA 4.167 4.167 4.145 0.022 RESID 326 (E): C 178.620 178.620 178.889 -0.269 RESID 326 (E): CA 59.052 59.052 59.064 -0.012 RESID 326 (E): CB 29.176 29.176 28.826 0.350 RESID 326 (E): H 8.086 8.086 8.123 -0.037 RESID 327 (A): N 123.254 123.254 122.557 0.697 RESID 327 (A): HA 4.164 4.164 4.073 0.091 RESID 327 (A): C 180.845 180.845 179.566 1.279 RESID 327 (A): CA 55.352 55.352 55.275 0.077 RESID 327 (A): CB 17.593 17.593 18.777 -1.184 RESID 327 (A): H 8.012 8.012 8.418 -0.406 RESID 328 (L): N 119.188 119.188 119.388 -0.200 RESID 328 (L): HA 4.194 4.194 4.241 -0.047 RESID 328 (L): C 179.537 179.537 178.889 0.648 RESID 328 (L): CA 57.927 57.927 57.812 0.115 RESID 328 (L): CB 41.590 41.590 41.914 -0.324 RESID 328 (L): H 8.547 8.547 8.397 0.150 RESID 329 (R): N 120.052 120.052 119.218 0.834 RESID 329 (R): HA 4.197 4.197 4.144 0.053 RESID 329 (R): C 179.435 179.435 178.619 0.816 RESID 329 (R): CA 59.445 59.445 58.527 0.918 RESID 329 (R): CB 30.075 30.075 29.363 0.712 RESID 329 (R): H 8.255 8.255 8.208 0.047 RESID 330 (K): N 119.711 119.711 121.025 -1.314 RESID 330 (K): HA 4.013 4.013 4.057 -0.044 RESID 330 (K): C 178.976 178.976 178.505 0.471 RESID 330 (K): CA 59.849 59.849 59.560 0.289 RESID 330 (K): CB 32.230 32.230 32.464 -0.234 RESID 330 (K): H 8.070 8.070 8.016 0.054 RESID 331 (A): N 122.193 122.193 121.908 0.285 RESID 331 (A): HA 4.125 4.125 4.291 -0.166 RESID 331 (A): C 179.282 179.282 179.912 -0.630 RESID 331 (A): CA 54.961 54.961 54.999 -0.038 RESID 331 (A): CB 17.874 17.874 18.352 -0.478 RESID 331 (A): H 8.157 8.157 8.295 -0.138 RESID 332 (E): N 117.825 117.825 118.733 -0.908 RESID 332 (E): HA 3.579 3.579 4.334 -0.755 RESID 332 (E): C 178.110 178.110 178.862 -0.752 RESID 332 (E): CA 59.676 59.676 60.050 -0.374 RESID 332 (E): CB 28.755 28.755 29.801 -1.046 RESID 332 (E): H 8.327 8.327 8.565 -0.238 RESID 333 (K): N 117.578 117.578 120.306 -2.728 RESID 333 (K): HA 4.062 4.062 4.404 -0.342 RESID 333 (K): C 179.622 179.622 179.182 0.440 RESID 333 (K): CA 58.316 58.316 59.351 -1.035 RESID 333 (K): CB 31.671 31.671 32.679 -1.008 RESID 333 (K): H 7.729 7.729 8.070 -0.341 RESID 334 (E): N 120.301 120.301 119.586 0.715 RESID 334 (E): HA 4.135 4.135 3.832 0.303 RESID 334 (E): C 179.078 179.078 178.733 0.345 RESID 334 (E): CA 58.874 58.874 58.869 0.005 RESID 334 (E): CB 28.957 28.957 29.413 -0.456 RESID 334 (E): H 7.926 7.926 8.106 -0.180 RESID 335 (L): N 120.877 120.877 123.306 -2.429 RESID 335 (L): HA 3.969 3.969 4.069 -0.100 RESID 335 (L): C 179.061 179.061 178.851 0.210 RESID 335 (L): CA 57.901 57.901 57.113 0.788 RESID 335 (L): CB 41.515 41.515 40.720 0.795 RESID 335 (L): H 8.181 8.181 8.345 -0.164 RESID 336 (E): N 117.199 117.199 117.991 -0.792 RESID 336 (E): HA 3.984 3.984 3.702 0.282 RESID 336 (E): C 178.263 178.263 178.288 -0.025 RESID 336 (E): CA 58.625 58.625 59.001 -0.376 RESID 336 (E): CB 29.368 29.368 28.865 0.503 RESID 336 (E): H 8.139 8.139 8.007 0.132 RESID 337 (S): N 112.635 112.635 115.082 -2.447 RESID 337 (S): HA 4.334 4.334 4.198 0.136 RESID 337 (S): C 174.747 174.747 176.431 -1.684 RESID 337 (S): CA 59.888 59.888 60.559 -0.670 RESID 337 (S): CB 63.634 63.634 63.382 0.252 RESID 337 (S): H 7.787 7.787 7.570 0.217 RESID 338 (H): N 118.553 118.553 120.946 -2.393 RESID 338 (H): HA 4.754 4.754 3.972 0.782 RESID 338 (H): C 174.730 174.730 177.764 -3.034 RESID 338 (H): CA 55.223 55.223 58.752 -3.530 RESID 338 (H): CB 28.533 28.533 29.301 -0.768 RESID 338 (H): H 7.829 7.829 8.350 -0.521 RESID 339 (S): N 115.449 115.449 115.007 0.442 RESID 339 (S): HA 4.341 4.341 3.162 1.179 RESID 339 (S): C 175.087 175.087 175.484 -0.397 RESID 339 (S): CA 60.223 60.223 61.108 -0.885 RESID 339 (S): CB 63.446 63.446 62.806 0.640 RESID 339 (S): H 7.968 7.968 8.224 -0.256 RESID 340 (S): N 115.492 115.492 114.360 1.132 RESID 340 (S): HA 4.422 4.422 4.384 0.038 RESID 340 (S): C 174.509 174.509 174.820 -0.311 RESID 340 (S): CA 59.193 59.193 60.363 -1.170 RESID 340 (S): CB 63.502 63.502 63.033 0.468 RESID 340 (S): H 8.130 8.130 7.607 0.523 RESID 341 (W): N 121.143 121.143 122.135 -0.992 RESID 341 (W): HA 4.598 4.598 4.621 -0.023 RESID 341 (W): C 175.444 175.444 176.586 -1.142 RESID 341 (W): CA 57.187 57.187 58.672 -1.485 RESID 341 (W): CB 29.442 29.442 29.614 -0.173 RESID 341 (W): H 7.940 7.940 8.243 -0.303 RESID 342 (Y): N 118.917 118.917 115.479 3.438 RESID 342 (Y): HA 4.574 4.574 4.889 -0.315 RESID 342 (Y): C 174.577 174.577 174.698 -0.121 RESID 342 (Y): CA 57.251 57.251 54.682 2.569 RESID 342 (Y): CB 39.425 39.425 38.331 1.094 RESID 342 (Y): H 7.495 7.495 6.841 0.654 RESID 343 (A): N 125.090 125.090 122.318 2.772 RESID 343 (A): HA 4.552 4.552 4.751 -0.199 RESID 343 (A): CA 51.139 51.139 50.311 0.828 RESID 343 (A): CB 17.985 17.985 18.411 -0.426 RESID 343 (A): H 7.923 7.923 8.630 -0.707 RESID 344 (P): HA 4.296 4.296 4.320 -0.024 RESID 344 (P): C 178.280 178.280 178.005 0.275 RESID 344 (P): CA 65.382 65.382 64.699 0.683 RESID 344 (P): CB 31.493 31.493 31.971 -0.478 RESID 345 (E): N 117.313 117.313 118.548 -1.235 RESID 345 (E): HA 4.111 4.111 4.206 -0.095 RESID 345 (E): C 178.144 178.144 178.558 -0.414 RESID 345 (E): CA 59.592 59.592 59.071 0.521 RESID 345 (E): CB 28.923 28.923 28.586 0.337 RESID 345 (E): H 8.810 8.810 8.926 -0.116 RESID 346 (A): N 121.742 121.742 122.879 -1.137 RESID 346 (A): HA 4.152 4.152 4.185 -0.033 RESID 346 (A): C 179.384 179.384 179.372 0.012 RESID 346 (A): CA 54.977 54.977 55.020 -0.043 RESID 346 (A): CB 18.480 18.480 18.257 0.223 RESID 346 (A): H 7.854 7.854 7.954 -0.100 RESID 347 (L): N 118.053 118.053 120.943 -2.890 RESID 347 (L): HA 3.829 3.829 4.237 -0.408 RESID 347 (L): C 178.654 178.654 178.739 -0.085 RESID 347 (L): CA 58.166 58.166 58.272 -0.106 RESID 347 (L): CB 41.714 41.714 41.960 -0.246 RESID 347 (L): H 7.731 7.731 8.117 -0.386 RESID 348 (Q): N 118.359 118.359 118.880 -0.521 RESID 348 (Q): HA 4.026 4.026 3.970 0.056 RESID 348 (Q): C 178.586 178.586 178.262 0.324 RESID 348 (Q): CA 59.631 59.631 59.623 0.008 RESID 348 (Q): CB 28.347 28.347 28.559 -0.212 RESID 348 (Q): H 8.070 8.070 8.594 -0.524 RESID 349 (K): N 118.713 118.713 120.968 -2.255 RESID 349 (K): HA 4.130 4.130 4.076 0.054 RESID 349 (K): C 178.331 178.331 178.699 -0.368 RESID 349 (K): CA 59.113 59.113 59.553 -0.440 RESID 349 (K): CB 31.832 31.832 32.353 -0.521 RESID 349 (K): H 7.892 7.892 8.151 -0.259 RESID 350 (W): N 120.914 120.914 122.176 -1.262 RESID 350 (W): HA 4.265 4.265 4.300 -0.035 RESID 350 (W): C 179.095 179.095 178.489 0.606 RESID 350 (W): CA 61.446 61.446 61.104 0.342 RESID 350 (W): CB 29.068 29.068 29.390 -0.322 RESID 350 (W): H 8.231 8.231 8.576 -0.345 RESID 351 (L): N 120.893 120.893 121.036 -0.143 RESID 351 (L): HA 4.191 4.191 3.399 0.792 RESID 351 (L): C 178.484 178.484 179.179 -0.695 RESID 351 (L): CA 57.888 57.888 56.844 1.044 RESID 351 (L): CB 41.629 41.629 40.737 0.892 RESID 351 (L): H 8.763 8.763 8.927 -0.164 RESID 352 (Q): N 116.806 116.806 119.346 -2.540 RESID 352 (Q): HA 4.035 4.035 3.995 0.040 RESID 352 (Q): C 178.603 178.603 178.803 -0.200 RESID 352 (Q): CA 59.397 59.397 59.228 0.168 RESID 352 (Q): CB 28.288 28.288 28.759 -0.471 RESID 352 (Q): H 8.027 8.027 8.054 -0.027 RESID 353 (L): N 120.958 120.958 119.340 1.618 RESID 353 (L): HA 4.118 4.118 4.144 -0.026 RESID 353 (L): C 178.654 178.654 179.076 -0.422 RESID 353 (L): CA 58.294 58.294 57.800 0.494 RESID 353 (L): CB 42.009 42.009 41.400 0.609 RESID 353 (L): H 8.329 8.329 8.550 -0.221 RESID 354 (T): N 111.769 111.769 113.021 -1.252 RESID 354 (T): HA 3.629 3.629 3.816 -0.187 RESID 354 (T): C 176.038 176.038 176.679 -0.641 RESID 354 (T): CA 66.424 66.424 66.798 -0.374 RESID 354 (T): CB 68.479 68.479 68.506 -0.027 RESID 354 (T): H 8.176 8.176 8.595 -0.419 RESID 355 (H): N 118.801 118.801 120.905 -2.104 RESID 355 (H): HA 4.431 4.431 4.396 0.035 RESID 355 (H): C 178.586 178.586 177.310 1.276 RESID 355 (H): CA 59.087 59.087 59.103 -0.016 RESID 355 (H): CB 27.969 27.969 29.894 -1.925 RESID 355 (H): H 8.091 8.091 8.163 -0.072 RESID 356 (E): N 119.019 119.019 120.451 -1.432 RESID 356 (E): HA 3.984 3.984 3.994 -0.010 RESID 356 (E): C 179.129 179.129 179.062 0.067 RESID 356 (E): CA 59.448 59.448 59.374 0.074 RESID 356 (E): CB 28.901 28.901 28.938 -0.037 RESID 356 (E): H 8.050 8.050 8.201 -0.151 RESID 357 (V): N 119.455 119.455 119.195 0.260 RESID 357 (V): HA 3.591 3.591 3.783 -0.192 RESID 357 (V): C 177.516 177.516 178.016 -0.500 RESID 357 (V): CA 66.685 66.685 66.165 0.520 RESID 357 (V): CB 31.526 31.526 31.172 0.354 RESID 357 (V): H 8.196 8.196 8.008 0.188 RESID 358 (E): N 119.514 119.514 121.549 -2.035 RESID 358 (E): HA 4.106 4.106 4.278 -0.172 RESID 358 (E): C 178.263 178.263 179.076 -0.813 RESID 358 (E): CA 59.453 59.453 60.322 -0.869 RESID 358 (E): CB 29.347 29.347 29.626 -0.279 RESID 358 (E): H 8.002 8.002 8.109 -0.107 RESID 359 (V): N 118.478 118.478 119.330 -0.852 RESID 359 (V): HA 3.694 3.694 3.428 0.266 RESID 359 (V): C 177.040 177.040 178.165 -1.125 RESID 359 (V): CA 66.626 66.626 66.163 0.463 RESID 359 (V): CB 31.684 31.684 31.366 0.318 RESID 359 (V): H 8.071 8.071 8.150 -0.079 RESID 360 (Q): N 119.545 119.545 119.582 -0.037 RESID 360 (Q): HA 4.205 4.205 3.897 0.308 RESID 360 (Q): C 178.331 178.331 178.457 -0.126 RESID 360 (Q): CA 58.545 58.545 59.524 -0.979 RESID 360 (Q): CB 28.031 28.031 28.805 -0.774 RESID 360 (Q): H 8.042 8.042 8.103 -0.061 RESID 361 (Y): N 120.168 120.168 119.777 0.391 RESID 361 (Y): HA 4.145 4.145 4.094 0.051 RESID 361 (Y): C 177.176 177.176 177.520 -0.344 RESID 361 (Y): CA 61.552 61.552 60.556 0.996 RESID 361 (Y): CB 38.384 38.384 37.649 0.735 RESID 361 (Y): H 8.710 8.710 8.680 0.030 RESID 362 (Y): N 118.639 118.639 120.652 -2.013 RESID 362 (Y): HA 4.028 4.028 3.442 0.586 RESID 362 (Y): C 177.686 177.686 177.241 0.445 RESID 362 (Y): CA 61.787 61.787 61.281 0.506 RESID 362 (Y): CB 37.755 37.755 37.889 -0.134 RESID 362 (Y): H 8.433 8.433 7.643 0.790 RESID 363 (N): N 117.878 117.878 117.652 0.226 RESID 363 (N): HA 4.398 4.398 4.079 0.319 RESID 363 (N): C 177.940 177.940 177.578 0.362 RESID 363 (N): CA 56.601 56.601 56.427 0.174 RESID 363 (N): CB 38.384 38.384 38.368 0.016 RESID 363 (N): H 8.311 8.311 8.153 0.158 RESID 364 (I): N 121.461 121.461 120.291 1.170 RESID 364 (I): HA 3.774 3.774 3.518 0.256 RESID 364 (I): C 178.212 178.212 177.497 0.715 RESID 364 (I): CA 64.769 64.769 65.620 -0.851 RESID 364 (I): CB 37.884 37.884 37.958 -0.074 RESID 364 (I): H 8.189 8.189 8.492 -0.303 RESID 365 (K): N 120.817 120.817 119.279 1.538 RESID 365 (K): HA 3.913 3.913 3.995 -0.082 RESID 365 (K): C 179.401 179.401 178.958 0.443 RESID 365 (K): CA 59.156 59.156 59.387 -0.231 RESID 365 (K): CB 31.694 31.694 31.848 -0.154 RESID 365 (K): H 8.100 8.100 8.258 -0.158 RESID 366 (K): N 120.285 120.285 120.687 -0.402 RESID 366 (K): HA 3.956 3.956 3.836 0.120 RESID 366 (K): CA 59.319 59.319 59.043 0.276 RESID 366 (K): CB 32.315 32.315 31.604 0.711 RESID 366 (K): H 8.317 8.317 7.963 0.354 RESID 367 (Q): HA 4.130 4.130 3.969 0.161 RESID 367 (Q): C 178.586 178.586 178.389 0.197 RESID 367 (Q): CA 58.629 58.629 58.679 -0.050 RESID 367 (Q): CB 28.663 28.663 28.224 0.439 RESID 368 (N): N 117.903 117.903 118.155 -0.252 RESID 368 (N): HA 4.523 4.523 4.392 0.131 RESID 368 (N): C 177.125 177.125 177.086 0.039 RESID 368 (N): CA 55.845 55.845 56.092 -0.247 RESID 368 (N): CB 38.525 38.525 38.274 0.251 RESID 368 (N): H 8.286 8.286 8.419 -0.133 RESID 369 (A): N 123.422 123.422 122.615 0.807 RESID 369 (A): HA 4.174 4.174 3.984 0.190 RESID 369 (A): C 179.690 179.690 179.866 -0.176 RESID 369 (A): CA 55.001 55.001 55.360 -0.359 RESID 369 (A): CB 18.062 18.062 18.167 -0.105 RESID 369 (A): H 8.127 8.127 8.473 -0.346 RESID 370 (E): N 117.752 117.752 118.450 -0.698 RESID 370 (E): HA 4.035 4.035 3.883 0.152 RESID 370 (E): C 178.535 178.535 179.285 -0.750 RESID 370 (E): CA 59.314 59.314 59.647 -0.333 RESID 370 (E): CB 29.254 29.254 29.430 -0.176 RESID 370 (E): H 8.267 8.267 8.277 -0.010 RESID 371 (K): N 118.542 118.542 120.041 -1.499 RESID 371 (K): HA 4.094 4.094 3.929 0.165 RESID 371 (K): C 178.246 178.246 179.382 -1.136 RESID 371 (K): CA 59.319 59.319 59.633 -0.314 RESID 371 (K): CB 32.321 32.321 32.309 0.012 RESID 371 (K): H 7.961 7.961 7.957 0.004 RESID 372 (Q): N 116.974 116.974 118.424 -1.450 RESID 372 (Q): HA 4.078 4.078 4.038 0.040 RESID 372 (Q): C 178.314 178.314 178.539 -0.225 RESID 372 (Q): CA 58.522 58.522 58.406 0.117 RESID 372 (Q): CB 28.409 28.409 28.357 0.052 RESID 372 (Q): H 7.913 7.913 8.568 -0.655 RESID 373 (L): N 120.206 120.206 120.075 0.131 RESID 373 (L): HA 4.135 4.135 3.943 0.192 RESID 373 (L): C 178.569 178.569 179.405 -0.836 RESID 373 (L): CA 57.501 57.501 57.793 -0.292 RESID 373 (L): CB 41.795 41.795 41.543 0.252 RESID 373 (L): H 7.940 7.940 8.625 -0.685 RESID 374 (L): N 119.726 119.726 120.186 -0.460 RESID 374 (L): HA 4.085 4.085 4.050 0.035 RESID 374 (L): C 179.197 179.197 178.268 0.929 RESID 374 (L): CA 57.659 57.659 57.981 -0.322 RESID 374 (L): CB 41.743 41.743 41.667 0.076 RESID 374 (L): H 7.912 7.912 7.896 0.016 RESID 375 (V): N 118.393 118.393 119.435 -1.042 RESID 375 (V): HA 3.840 3.840 3.679 0.161 RESID 375 (V): C 178.331 178.331 177.198 1.133 RESID 375 (V): CA 65.312 65.312 65.719 -0.407 RESID 375 (V): CB 31.917 31.917 31.527 0.390 RESID 375 (V): H 7.951 7.951 8.317 -0.366 RESID 376 (A): N 123.662 123.662 122.077 1.585 RESID 376 (A): HA 4.227 4.227 4.024 0.203 RESID 376 (A): C 179.605 179.605 179.150 0.455 RESID 376 (A): CA 54.242 54.242 55.394 -1.152 RESID 376 (A): CB 18.281 18.281 18.130 0.151 RESID 376 (A): H 7.987 7.987 8.589 -0.602 RESID 377 (K): N 119.027 119.027 119.530 -0.503 RESID 377 (K): HA 4.144 4.144 3.946 0.198 RESID 377 (K): C 178.314 178.314 178.719 -0.405 RESID 377 (K): CA 58.634 58.634 59.710 -1.076 RESID 377 (K): CB 32.704 32.704 32.326 0.378 RESID 377 (K): H 8.257 8.257 8.021 0.236 RESID 378 (E): N 119.232 119.232 118.370 0.862 RESID 378 (E): HA 4.139 4.139 4.016 0.123 RESID 378 (E): C 178.637 178.637 179.207 -0.570 RESID 378 (E): CA 58.573 58.573 59.371 -0.798 RESID 378 (E): CB 29.501 29.501 29.331 0.170 RESID 378 (E): H 8.303 8.303 8.137 0.166 RESID 379 (G): N 107.435 107.435 106.904 0.531 RESID 379 (G): C 175.189 175.189 175.885 -0.696 RESID 379 (G): CA 46.390 46.390 46.959 -0.569 RESID 379 (G): H 8.283 8.283 8.546 -0.263 RESID 380 (A): N 123.157 123.157 124.795 -1.638 RESID 380 (A): HA 4.225 4.225 4.527 -0.302 RESID 380 (A): C 179.197 179.197 179.313 -0.116 RESID 380 (A): CA 54.058 54.058 54.114 -0.056 RESID 380 (A): CB 18.530 18.530 18.771 -0.241 RESID 380 (A): H 8.035 8.035 8.160 -0.125 RESID 381 (E): N 117.199 117.199 117.821 -0.622 RESID 381 (E): HA 4.176 4.176 4.129 0.047 RESID 381 (E): C 177.821 177.821 178.352 -0.531 RESID 381 (E): CA 58.066 58.066 57.730 0.336 RESID 381 (E): CB 29.613 29.613 29.747 -0.134 RESID 381 (E): H 8.147 8.147 8.045 0.102 RESID 382 (K): N 118.829 118.829 118.955 -0.126 RESID 382 (K): HA 4.192 4.192 4.231 -0.039 RESID 382 (K): C 177.686 177.686 177.497 0.189 RESID 382 (K): CA 58.066 58.066 57.976 0.090 RESID 382 (K): CB 32.605 32.605 33.111 -0.506 RESID 382 (K): H 7.910 7.910 7.937 -0.027 RESID 383 (I): N 117.650 117.650 116.751 0.899 RESID 383 (I): HA 4.087 4.087 4.139 -0.052 RESID 383 (I): C 176.616 176.616 176.258 0.358 RESID 383 (I): CA 62.106 62.106 62.754 -0.648 RESID 383 (I): CB 38.325 38.325 39.680 -1.355 RESID 383 (I): H 7.627 7.627 8.372 -0.745 RESID 384 (K): N 122.040 122.040 117.659 4.381 RESID 384 (K): HA 4.263 4.263 4.582 -0.319 RESID 384 (K): C 176.565 176.565 174.291 2.274 RESID 384 (K): CA 56.919 56.919 56.005 0.913 RESID 384 (K): CB 32.800 32.800 34.677 -1.877 RESID 384 (K): H 7.880 7.880 7.970 -0.090 RESID 385 (K): N 120.437 120.437 122.134 -1.697 RESID 385 (K): HA 4.334 4.334 4.877 -0.543 RESID 385 (K): C 176.106 176.106 174.967 1.139 RESID 385 (K): CA 56.351 56.351 55.397 0.954 RESID 385 (K): CB 33.068 33.068 35.155 -2.087 RESID 385 (K): H 7.927 7.927 8.170 -0.243 RESID 386 (K): N 122.228 122.228 119.043 3.185 RESID 386 (K): HA 4.327 4.327 4.762 -0.435 RESID 386 (K): C 175.325 175.325 175.266 0.059 RESID 386 (K): CA 56.646 56.646 55.193 1.453 RESID 386 (K): CB 33.002 33.002 34.722 -1.720 RESID 386 (K): H 8.085 8.085 8.856 -0.771 N HA C CA CB H RESID -3 (H): ----- -0.135 -0.539 -0.007 -0.770 ----- RESID -2 (M): 3.927 -0.049 0.471 0.201 0.575 0.690 RESID -1 (A): 0.820 0.097 0.210 0.408 0.018 0.425 RESID 313 (R): -0.457 -0.043 0.058 -0.270 0.058 -0.663 RESID 314 (Q): 2.232 -0.472 0.456 1.194 1.215 -0.210 RESID 315 (K): -0.590 0.175 -0.531 0.015 1.866 0.458 RESID 316 (Y): 2.478 0.048 -0.563 -0.050 2.053 0.211 RESID 317 (A): 1.183 0.515 -0.247 -0.856 0.715 0.743 RESID 318 (E): 1.079 0.140 -0.500 -0.007 0.372 0.174 RESID 319 (E): -1.177 0.072 -0.166 -0.037 -0.209 0.699 RESID 320 (E): 0.404 -0.039 -1.026 0.038 -0.135 -0.385 RESID 321 (L): 1.248 0.015 0.461 -0.293 0.933 -0.517 RESID 322 (E): -1.212 0.201 -0.084 -0.303 -0.771 -0.074 RESID 323 (Q): -0.079 0.015 0.323 0.659 -0.304 -0.521 RESID 324 (V): 0.009 -0.040 0.139 0.989 -0.168 -0.259 RESID 325 (R): -1.700 -0.089 0.728 0.705 0.329 0.112 RESID 326 (E): -0.984 0.022 -0.269 -0.012 0.350 -0.037 RESID 327 (A): 0.697 0.091 1.279 0.077 -1.184 -0.406 RESID 328 (L): -0.200 -0.047 0.648 0.115 -0.324 0.150 RESID 329 (R): 0.834 0.053 0.816 0.918 0.712 0.047 RESID 330 (K): -1.314 -0.044 0.471 0.289 -0.234 0.054 RESID 331 (A): 0.285 -0.166 -0.630 -0.038 -0.478 -0.138 RESID 332 (E): -0.908 -0.755 -0.752 -0.374 -1.046 -0.238 RESID 333 (K): -2.728 -0.342 0.440 -1.035 -1.008 -0.341 RESID 334 (E): 0.715 0.303 0.345 0.005 -0.456 -0.180 RESID 335 (L): -2.429 -0.100 0.210 0.788 0.795 -0.164 RESID 336 (E): -0.792 0.282 -0.025 -0.376 0.503 0.132 RESID 337 (S): -2.447 0.136 -1.684 -0.670 0.252 0.217 RESID 338 (H): -2.393 0.782 -3.034 -3.530 -0.768 -0.521 RESID 339 (S): 0.442 1.179 -0.397 -0.885 0.640 -0.256 RESID 340 (S): 1.132 0.038 -0.311 -1.170 0.468 0.523 RESID 341 (W): -0.992 -0.023 -1.142 -1.485 -0.173 -0.303 RESID 342 (Y): 3.438 -0.315 -0.121 2.569 1.094 0.654 RESID 343 (A): 2.772 -0.199 ----- 0.828 -0.426 -0.707 RESID 344 (P): ----- -0.024 0.275 0.683 -0.478 ----- RESID 345 (E): -1.235 -0.095 -0.414 0.521 0.337 -0.116 RESID 346 (A): -1.137 -0.033 0.012 -0.043 0.223 -0.100 RESID 347 (L): -2.890 -0.408 -0.085 -0.106 -0.246 -0.386 RESID 348 (Q): -0.521 0.056 0.324 0.008 -0.212 -0.524 RESID 349 (K): -2.255 0.054 -0.368 -0.440 -0.521 -0.259 RESID 350 (W): -1.262 -0.035 0.606 0.342 -0.322 -0.345 RESID 351 (L): -0.143 0.792 -0.695 1.044 0.892 -0.164 RESID 352 (Q): -2.540 0.040 -0.200 0.168 -0.471 -0.027 RESID 353 (L): 1.618 -0.026 -0.422 0.494 0.609 -0.221 RESID 354 (T): -1.252 -0.187 -0.641 -0.374 -0.027 -0.419 RESID 355 (H): -2.104 0.035 1.276 -0.016 -1.925 -0.072 RESID 356 (E): -1.432 -0.010 0.067 0.074 -0.037 -0.151 RESID 357 (V): 0.260 -0.192 -0.500 0.520 0.354 0.188 RESID 358 (E): -2.035 -0.172 -0.813 -0.869 -0.279 -0.107 RESID 359 (V): -0.852 0.266 -1.125 0.463 0.318 -0.079 RESID 360 (Q): -0.037 0.308 -0.126 -0.979 -0.774 -0.061 RESID 361 (Y): 0.391 0.051 -0.344 0.996 0.735 0.030 RESID 362 (Y): -2.013 0.586 0.445 0.506 -0.134 0.790 RESID 363 (N): 0.226 0.319 0.362 0.174 0.016 0.158 RESID 364 (I): 1.170 0.256 0.715 -0.851 -0.074 -0.303 RESID 365 (K): 1.538 -0.082 0.443 -0.231 -0.154 -0.158 RESID 366 (K): -0.402 0.120 ----- 0.276 0.711 0.354 RESID 367 (Q): ----- 0.161 0.197 -0.050 0.439 ----- RESID 368 (N): -0.252 0.131 0.039 -0.247 0.251 -0.133 RESID 369 (A): 0.807 0.190 -0.176 -0.359 -0.105 -0.346 RESID 370 (E): -0.698 0.152 -0.750 -0.333 -0.176 -0.010 RESID 371 (K): -1.499 0.165 -1.136 -0.314 0.012 0.004 RESID 372 (Q): -1.450 0.040 -0.225 0.117 0.052 -0.655 RESID 373 (L): 0.131 0.192 -0.836 -0.292 0.252 -0.685 RESID 374 (L): -0.460 0.035 0.929 -0.322 0.076 0.016 RESID 375 (V): -1.042 0.161 1.133 -0.407 0.390 -0.366 RESID 376 (A): 1.585 0.203 0.455 -1.152 0.151 -0.602 RESID 377 (K): -0.503 0.198 -0.405 -1.076 0.378 0.236 RESID 378 (E): 0.862 0.123 -0.570 -0.798 0.170 0.166 RESID 379 (G): 0.531 ----- -0.696 -0.569 ----- -0.263 RESID 380 (A): -1.638 -0.302 -0.116 -0.056 -0.241 -0.125 RESID 381 (E): -0.622 0.047 -0.531 0.336 -0.134 0.102 RESID 382 (K): -0.126 -0.039 0.189 0.090 -0.506 -0.027 RESID 383 (I): 0.899 -0.052 0.358 -0.648 -1.355 -0.745 RESID 384 (K): 4.381 -0.319 2.274 0.913 -1.877 -0.090 RESID 385 (K): -1.697 -0.543 1.139 0.954 -2.087 -0.243 RESID 386 (K): 3.185 -0.435 0.059 1.453 -1.720 -0.771 DATA CS_STAT_INFO N RMS: 1.585 ppm Count: 74 Average Difference: 0.152 +/- 1.588 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 79 Average Difference: -0.041 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 75 Average Difference: 0.065 +/- 0.746 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 78 Average Difference: 0.023 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 77 Average Difference: 0.050 +/- 0.753 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 74 Average Difference: 0.097 +/- 0.360 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.598 -0.077 RESID -4 (S): CA 58.261 58.261 58.568 -0.307 RESID -4 (S): CB 64.002 64.002 63.461 0.541 RESID -3 (H): HA 4.717 4.717 4.509 0.208 RESID -3 (H): C 174.662 174.662 175.117 -0.455 RESID -3 (H): CA 56.091 56.091 56.156 -0.065 RESID -3 (H): CB 29.675 29.675 30.157 -0.482 RESID -2 (M): N 121.235 121.235 117.599 3.636 RESID -2 (M): HA 4.462 4.462 4.110 0.352 RESID -2 (M): C 175.834 175.834 175.287 0.547 RESID -2 (M): CA 55.717 55.717 55.361 0.356 RESID -2 (M): CB 32.983 32.983 30.552 2.431 RESID -2 (M): H 8.348 8.348 8.072 0.276 RESID -1 (A): N 124.911 124.911 124.520 0.391 RESID -1 (A): HA 4.361 4.361 4.348 0.013 RESID -1 (A): C 177.770 177.770 176.416 1.354 RESID -1 (A): CA 52.906 52.906 52.431 0.475 RESID -1 (A): CB 19.137 19.137 18.278 0.859 RESID -1 (A): H 8.329 8.329 8.781 -0.452 RESID 313 (R): N 121.917 121.917 122.979 -1.062 RESID 313 (R): HA 4.314 4.314 4.316 -0.002 RESID 313 (R): C 176.819 176.819 177.111 -0.292 RESID 313 (R): CA 57.182 57.182 57.541 -0.359 RESID 313 (R): CB 30.431 30.431 30.426 0.005 RESID 313 (R): H 8.258 8.258 8.829 -0.571 RESID 314 (Q): N 119.974 119.974 116.959 3.015 RESID 314 (Q): HA 4.248 4.248 4.278 -0.030 RESID 314 (Q): C 176.361 176.361 176.419 -0.058 RESID 314 (Q): CA 57.197 57.197 56.317 0.880 RESID 314 (Q): CB 29.056 29.056 28.291 0.765 RESID 314 (Q): H 8.187 8.187 8.474 -0.287 RESID 315 (K): N 120.673 120.673 120.371 0.302 RESID 315 (K): HA 4.212 4.212 4.044 0.168 RESID 315 (K): C 177.006 177.006 177.854 -0.848 RESID 315 (K): CA 57.392 57.392 58.376 -0.984 RESID 315 (K): CB 32.865 32.865 31.484 1.381 RESID 315 (K): H 8.038 8.038 7.429 0.609 RESID 316 (Y): N 119.387 119.387 116.717 2.670 RESID 316 (Y): HA 4.561 4.561 4.691 -0.130 RESID 316 (Y): C 176.683 176.683 176.972 -0.289 RESID 316 (Y): CA 58.656 58.656 57.380 1.276 RESID 316 (Y): CB 38.555 38.555 36.799 1.756 RESID 316 (Y): H 8.015 8.015 7.595 0.420 RESID 317 (A): N 123.397 123.397 122.265 1.132 RESID 317 (A): HA 4.270 4.270 3.813 0.457 RESID 317 (A): C 179.078 179.078 179.114 -0.036 RESID 317 (A): CA 54.082 54.082 55.282 -1.200 RESID 317 (A): CB 18.580 18.580 17.776 0.804 RESID 317 (A): H 8.289 8.289 7.476 0.813 RESID 318 (E): N 118.248 118.248 117.323 0.925 RESID 318 (E): HA 4.045 4.045 3.941 0.104 RESID 318 (E): C 178.246 178.246 178.765 -0.519 RESID 318 (E): CA 59.704 59.704 59.457 0.247 RESID 318 (E): CB 29.362 29.362 28.958 0.404 RESID 318 (E): H 8.518 8.518 8.067 0.451 RESID 319 (E): N 119.028 119.028 120.526 -1.498 RESID 319 (E): HA 4.146 4.146 4.041 0.105 RESID 319 (E): C 178.908 178.908 179.262 -0.354 RESID 319 (E): CA 59.230 59.230 59.231 -0.001 RESID 319 (E): CB 29.337 29.337 29.420 -0.083 RESID 319 (E): H 8.294 8.294 7.564 0.730 RESID 320 (E): N 119.863 119.863 119.063 0.800 RESID 320 (E): HA 4.114 4.114 4.130 -0.016 RESID 320 (E): C 178.467 178.467 179.395 -0.928 RESID 320 (E): CA 59.230 59.230 59.076 0.154 RESID 320 (E): CB 29.334 29.334 29.336 -0.002 RESID 320 (E): H 8.129 8.129 8.272 -0.143 RESID 321 (L): N 119.201 119.201 118.328 0.873 RESID 321 (L): HA 4.180 4.180 4.083 0.097 RESID 321 (L): C 179.401 179.401 179.084 0.317 RESID 321 (L): CA 57.849 57.849 58.353 -0.504 RESID 321 (L): CB 41.682 41.682 40.843 0.839 RESID 321 (L): H 8.046 8.046 8.230 -0.184 RESID 322 (E): N 118.917 118.917 119.709 -0.792 RESID 322 (E): HA 4.127 4.127 3.953 0.174 RESID 322 (E): C 178.942 178.942 178.931 0.011 RESID 322 (E): CA 59.319 59.319 59.349 -0.030 RESID 322 (E): CB 28.763 28.763 29.191 -0.428 RESID 322 (E): H 8.076 8.076 8.194 -0.118 RESID 323 (Q): N 118.136 118.136 118.263 -0.127 RESID 323 (Q): HA 4.131 4.131 4.084 0.047 RESID 323 (Q): C 179.146 179.146 178.942 0.204 RESID 323 (Q): CA 59.052 59.052 58.590 0.462 RESID 323 (Q): CB 28.290 28.290 28.571 -0.281 RESID 323 (Q): H 7.837 7.837 8.082 -0.245 RESID 324 (V): N 121.469 121.469 120.796 0.673 RESID 324 (V): HA 3.694 3.694 3.749 -0.055 RESID 324 (V): C 177.431 177.431 177.462 -0.031 RESID 324 (V): CA 66.456 66.456 64.966 1.490 RESID 324 (V): CB 31.540 31.540 31.790 -0.250 RESID 324 (V): H 8.019 8.019 8.383 -0.364 RESID 325 (R): N 119.067 119.067 120.714 -1.647 RESID 325 (R): HA 3.869 3.869 3.900 -0.031 RESID 325 (R): C 178.908 178.908 178.144 0.764 RESID 325 (R): CA 60.402 60.402 60.115 0.286 RESID 325 (R): CB 30.135 30.135 30.088 0.047 RESID 325 (R): H 8.382 8.382 8.273 0.109 RESID 326 (E): N 117.907 117.907 118.415 -0.508 RESID 326 (E): HA 4.167 4.167 4.146 0.021 RESID 326 (E): C 178.620 178.620 178.944 -0.324 RESID 326 (E): CA 59.052 59.052 58.907 0.145 RESID 326 (E): CB 29.176 29.176 29.218 -0.042 RESID 326 (E): H 8.086 8.086 8.115 -0.029 RESID 327 (A): N 123.254 123.254 122.924 0.330 RESID 327 (A): HA 4.164 4.164 4.056 0.108 RESID 327 (A): C 180.845 180.845 179.652 1.193 RESID 327 (A): CA 55.352 55.352 55.255 0.097 RESID 327 (A): CB 17.593 17.593 18.724 -1.131 RESID 327 (A): H 8.012 8.012 8.409 -0.397 RESID 328 (L): N 119.188 119.188 119.262 -0.074 RESID 328 (L): HA 4.194 4.194 4.245 -0.051 RESID 328 (L): C 179.537 179.537 178.917 0.620 RESID 328 (L): CA 57.927 57.927 57.872 0.055 RESID 328 (L): CB 41.590 41.590 41.925 -0.334 RESID 328 (L): H 8.547 8.547 8.338 0.209 RESID 329 (R): N 120.052 120.052 119.377 0.675 RESID 329 (R): HA 4.197 4.197 4.503 -0.306 RESID 329 (R): C 179.435 179.435 178.898 0.537 RESID 329 (R): CA 59.445 59.445 57.921 1.524 RESID 329 (R): CB 30.075 30.075 29.373 0.702 RESID 329 (R): H 8.255 8.255 8.219 0.036 RESID 330 (K): N 119.711 119.711 121.046 -1.335 RESID 330 (K): HA 4.013 4.013 4.122 -0.109 RESID 330 (K): C 178.976 178.976 178.411 0.565 RESID 330 (K): CA 59.849 59.849 59.530 0.319 RESID 330 (K): CB 32.230 32.230 32.402 -0.172 RESID 330 (K): H 8.070 8.070 8.123 -0.053 RESID 331 (A): N 122.193 122.193 122.015 0.178 RESID 331 (A): HA 4.125 4.125 4.026 0.099 RESID 331 (A): C 179.282 179.282 179.827 -0.545 RESID 331 (A): CA 54.961 54.961 55.232 -0.271 RESID 331 (A): CB 17.874 17.874 18.039 -0.165 RESID 331 (A): H 8.157 8.157 8.117 0.040 RESID 332 (E): N 117.825 117.825 118.812 -0.987 RESID 332 (E): HA 3.579 3.579 4.375 -0.796 RESID 332 (E): C 178.110 178.110 179.154 -1.044 RESID 332 (E): CA 59.676 59.676 60.178 -0.502 RESID 332 (E): CB 28.755 28.755 29.912 -1.157 RESID 332 (E): H 8.327 8.327 8.536 -0.209 RESID 333 (K): N 117.578 117.578 118.271 -0.693 RESID 333 (K): HA 4.062 4.062 4.205 -0.143 RESID 333 (K): C 179.622 179.622 179.259 0.363 RESID 333 (K): CA 58.316 58.316 59.373 -1.057 RESID 333 (K): CB 31.671 31.671 32.252 -0.581 RESID 333 (K): H 7.729 7.729 8.195 -0.466 RESID 334 (E): N 120.301 120.301 120.070 0.231 RESID 334 (E): HA 4.135 4.135 4.109 0.026 RESID 334 (E): C 179.078 179.078 178.703 0.375 RESID 334 (E): CA 58.874 58.874 58.971 -0.097 RESID 334 (E): CB 28.957 28.957 29.436 -0.479 RESID 334 (E): H 7.926 7.926 8.298 -0.372 RESID 335 (L): N 120.877 120.877 123.622 -2.745 RESID 335 (L): HA 3.969 3.969 4.051 -0.082 RESID 335 (L): C 179.061 179.061 178.326 0.735 RESID 335 (L): CA 57.901 57.901 57.125 0.776 RESID 335 (L): CB 41.515 41.515 40.743 0.772 RESID 335 (L): H 8.181 8.181 8.218 -0.037 RESID 336 (E): N 117.199 117.199 117.249 -0.050 RESID 336 (E): HA 3.984 3.984 3.696 0.288 RESID 336 (E): C 178.263 178.263 178.790 -0.527 RESID 336 (E): CA 58.625 58.625 59.103 -0.478 RESID 336 (E): CB 29.368 29.368 28.878 0.490 RESID 336 (E): H 8.139 8.139 7.956 0.183 RESID 337 (S): N 112.635 112.635 115.073 -2.438 RESID 337 (S): HA 4.334 4.334 4.213 0.121 RESID 337 (S): C 174.747 174.747 176.386 -1.639 RESID 337 (S): CA 59.888 59.888 60.895 -1.007 RESID 337 (S): CB 63.634 63.634 63.523 0.112 RESID 337 (S): H 7.787 7.787 7.686 0.101 RESID 338 (H): N 118.553 118.553 121.296 -2.743 RESID 338 (H): HA 4.754 4.754 4.167 0.587 RESID 338 (H): C 174.730 174.730 177.652 -2.922 RESID 338 (H): CA 55.223 55.223 59.295 -4.072 RESID 338 (H): CB 28.533 28.533 29.299 -0.766 RESID 338 (H): H 7.829 7.829 8.756 -0.927 RESID 339 (S): N 115.449 115.449 114.051 1.398 RESID 339 (S): HA 4.341 4.341 3.418 0.923 RESID 339 (S): C 175.087 175.087 175.433 -0.346 RESID 339 (S): CA 60.223 60.223 60.823 -0.600 RESID 339 (S): CB 63.446 63.446 62.547 0.899 RESID 339 (S): H 7.968 7.968 8.349 -0.381 RESID 340 (S): N 115.492 115.492 115.019 0.473 RESID 340 (S): HA 4.422 4.422 4.399 0.023 RESID 340 (S): C 174.509 174.509 175.051 -0.542 RESID 340 (S): CA 59.193 59.193 60.433 -1.240 RESID 340 (S): CB 63.502 63.502 62.915 0.587 RESID 340 (S): H 8.130 8.130 7.650 0.480 RESID 341 (W): N 121.143 121.143 121.977 -0.834 RESID 341 (W): HA 4.598 4.598 4.570 0.028 RESID 341 (W): C 175.444 175.444 176.653 -1.209 RESID 341 (W): CA 57.187 57.187 59.043 -1.856 RESID 341 (W): CB 29.442 29.442 30.192 -0.750 RESID 341 (W): H 7.940 7.940 7.945 -0.005 RESID 342 (Y): N 118.917 118.917 115.400 3.517 RESID 342 (Y): HA 4.574 4.574 4.764 -0.190 RESID 342 (Y): C 174.577 174.577 175.246 -0.669 RESID 342 (Y): CA 57.251 57.251 55.545 1.706 RESID 342 (Y): CB 39.425 39.425 38.078 1.347 RESID 342 (Y): H 7.495 7.495 7.079 0.416 RESID 343 (A): N 125.090 125.090 122.847 2.243 RESID 343 (A): HA 4.552 4.552 4.622 -0.070 RESID 343 (A): CA 51.139 51.139 50.452 0.687 RESID 343 (A): CB 17.985 17.985 18.080 -0.095 RESID 343 (A): H 7.923 7.923 8.513 -0.590 RESID 344 (P): HA 4.296 4.296 4.521 -0.225 RESID 344 (P): C 178.280 178.280 177.936 0.344 RESID 344 (P): CA 65.382 65.382 64.427 0.955 RESID 344 (P): CB 31.493 31.493 32.105 -0.612 RESID 345 (E): N 117.313 117.313 118.992 -1.679 RESID 345 (E): HA 4.111 4.111 4.158 -0.047 RESID 345 (E): C 178.144 178.144 178.599 -0.455 RESID 345 (E): CA 59.592 59.592 59.209 0.383 RESID 345 (E): CB 28.923 28.923 28.565 0.358 RESID 345 (E): H 8.810 8.810 8.916 -0.106 RESID 346 (A): N 121.742 121.742 122.399 -0.657 RESID 346 (A): HA 4.152 4.152 4.184 -0.032 RESID 346 (A): C 179.384 179.384 179.342 0.042 RESID 346 (A): CA 54.977 54.977 54.982 -0.005 RESID 346 (A): CB 18.480 18.480 18.273 0.207 RESID 346 (A): H 7.854 7.854 7.915 -0.061 RESID 347 (L): N 118.053 118.053 120.930 -2.877 RESID 347 (L): HA 3.829 3.829 4.268 -0.439 RESID 347 (L): C 178.654 178.654 178.527 0.127 RESID 347 (L): CA 58.166 58.166 58.428 -0.262 RESID 347 (L): CB 41.714 41.714 42.037 -0.323 RESID 347 (L): H 7.731 7.731 8.200 -0.469 RESID 348 (Q): N 118.359 118.359 118.929 -0.570 RESID 348 (Q): HA 4.026 4.026 3.961 0.065 RESID 348 (Q): C 178.586 178.586 178.254 0.332 RESID 348 (Q): CA 59.631 59.631 59.677 -0.046 RESID 348 (Q): CB 28.347 28.347 28.593 -0.246 RESID 348 (Q): H 8.070 8.070 8.694 -0.624 RESID 349 (K): N 118.713 118.713 120.227 -1.514 RESID 349 (K): HA 4.130 4.130 4.016 0.114 RESID 349 (K): C 178.331 178.331 178.491 -0.160 RESID 349 (K): CA 59.113 59.113 59.599 -0.486 RESID 349 (K): CB 31.832 31.832 32.344 -0.513 RESID 349 (K): H 7.892 7.892 7.947 -0.055 RESID 350 (W): N 120.914 120.914 122.028 -1.114 RESID 350 (W): HA 4.265 4.265 4.298 -0.033 RESID 350 (W): C 179.095 179.095 178.424 0.671 RESID 350 (W): CA 61.446 61.446 61.120 0.326 RESID 350 (W): CB 29.068 29.068 29.403 -0.335 RESID 350 (W): H 8.231 8.231 8.645 -0.414 RESID 351 (L): N 120.893 120.893 121.025 -0.132 RESID 351 (L): HA 4.191 4.191 3.369 0.822 RESID 351 (L): C 178.484 178.484 179.144 -0.660 RESID 351 (L): CA 57.888 57.888 56.954 0.934 RESID 351 (L): CB 41.629 41.629 40.799 0.830 RESID 351 (L): H 8.763 8.763 8.875 -0.112 RESID 352 (Q): N 116.806 116.806 119.259 -2.453 RESID 352 (Q): HA 4.035 4.035 4.003 0.032 RESID 352 (Q): C 178.603 178.603 178.768 -0.165 RESID 352 (Q): CA 59.397 59.397 59.166 0.231 RESID 352 (Q): CB 28.288 28.288 28.759 -0.471 RESID 352 (Q): H 8.027 8.027 7.990 0.037 RESID 353 (L): N 120.958 120.958 119.981 0.977 RESID 353 (L): HA 4.118 4.118 4.168 -0.050 RESID 353 (L): C 178.654 178.654 179.080 -0.426 RESID 353 (L): CA 58.294 58.294 58.057 0.237 RESID 353 (L): CB 42.009 42.009 41.198 0.811 RESID 353 (L): H 8.329 8.329 8.566 -0.237 RESID 354 (T): N 111.769 111.769 113.567 -1.798 RESID 354 (T): HA 3.629 3.629 3.910 -0.281 RESID 354 (T): C 176.038 176.038 176.572 -0.534 RESID 354 (T): CA 66.424 66.424 67.167 -0.743 RESID 354 (T): CB 68.479 68.479 68.280 0.199 RESID 354 (T): H 8.176 8.176 8.548 -0.372 RESID 355 (H): N 118.801 118.801 121.211 -2.410 RESID 355 (H): HA 4.431 4.431 4.387 0.044 RESID 355 (H): C 178.586 178.586 177.055 1.531 RESID 355 (H): CA 59.087 59.087 59.107 -0.020 RESID 355 (H): CB 27.969 27.969 29.814 -1.845 RESID 355 (H): H 8.091 8.091 8.235 -0.144 RESID 356 (E): N 119.019 119.019 120.513 -1.494 RESID 356 (E): HA 3.984 3.984 3.930 0.054 RESID 356 (E): C 179.129 179.129 178.956 0.173 RESID 356 (E): CA 59.448 59.448 59.830 -0.382 RESID 356 (E): CB 28.901 28.901 29.566 -0.665 RESID 356 (E): H 8.050 8.050 8.143 -0.093 RESID 357 (V): N 119.455 119.455 119.442 0.013 RESID 357 (V): HA 3.591 3.591 3.748 -0.157 RESID 357 (V): C 177.516 177.516 178.047 -0.531 RESID 357 (V): CA 66.685 66.685 66.255 0.430 RESID 357 (V): CB 31.526 31.526 31.120 0.406 RESID 357 (V): H 8.196 8.196 8.130 0.066 RESID 358 (E): N 119.514 119.514 121.382 -1.868 RESID 358 (E): HA 4.106 4.106 4.287 -0.181 RESID 358 (E): C 178.263 178.263 179.096 -0.833 RESID 358 (E): CA 59.453 59.453 60.276 -0.824 RESID 358 (E): CB 29.347 29.347 29.596 -0.249 RESID 358 (E): H 8.002 8.002 7.982 0.020 RESID 359 (V): N 118.478 118.478 119.636 -1.158 RESID 359 (V): HA 3.694 3.694 3.393 0.301 RESID 359 (V): C 177.040 177.040 178.351 -1.311 RESID 359 (V): CA 66.626 66.626 66.153 0.472 RESID 359 (V): CB 31.684 31.684 31.345 0.339 RESID 359 (V): H 8.071 8.071 8.236 -0.165 RESID 360 (Q): N 119.545 119.545 119.748 -0.203 RESID 360 (Q): HA 4.205 4.205 3.998 0.207 RESID 360 (Q): C 178.331 178.331 178.438 -0.107 RESID 360 (Q): CA 58.545 58.545 58.642 -0.097 RESID 360 (Q): CB 28.031 28.031 28.086 -0.055 RESID 360 (Q): H 8.042 8.042 8.418 -0.376 RESID 361 (Y): N 120.168 120.168 120.750 -0.582 RESID 361 (Y): HA 4.145 4.145 4.086 0.059 RESID 361 (Y): C 177.176 177.176 177.592 -0.416 RESID 361 (Y): CA 61.552 61.552 60.825 0.727 RESID 361 (Y): CB 38.384 38.384 37.345 1.039 RESID 361 (Y): H 8.710 8.710 8.649 0.061 RESID 362 (Y): N 118.639 118.639 120.807 -2.168 RESID 362 (Y): HA 4.028 4.028 3.420 0.608 RESID 362 (Y): C 177.686 177.686 177.382 0.304 RESID 362 (Y): CA 61.787 61.787 61.613 0.174 RESID 362 (Y): CB 37.755 37.755 38.018 -0.263 RESID 362 (Y): H 8.433 8.433 7.639 0.794 RESID 363 (N): N 117.878 117.878 117.606 0.272 RESID 363 (N): HA 4.398 4.398 4.144 0.254 RESID 363 (N): C 177.940 177.940 177.856 0.084 RESID 363 (N): CA 56.601 56.601 56.062 0.539 RESID 363 (N): CB 38.384 38.384 38.056 0.328 RESID 363 (N): H 8.311 8.311 8.281 0.030 RESID 364 (I): N 121.461 121.461 120.797 0.664 RESID 364 (I): HA 3.774 3.774 3.574 0.200 RESID 364 (I): C 178.212 178.212 177.508 0.704 RESID 364 (I): CA 64.769 64.769 65.881 -1.112 RESID 364 (I): CB 37.884 37.884 37.869 0.015 RESID 364 (I): H 8.189 8.189 8.610 -0.421 RESID 365 (K): N 120.817 120.817 119.174 1.643 RESID 365 (K): HA 3.913 3.913 4.038 -0.125 RESID 365 (K): C 179.401 179.401 178.949 0.452 RESID 365 (K): CA 59.156 59.156 59.328 -0.172 RESID 365 (K): CB 31.694 31.694 31.940 -0.246 RESID 365 (K): H 8.100 8.100 8.354 -0.254 RESID 366 (K): N 120.285 120.285 120.897 -0.612 RESID 366 (K): HA 3.956 3.956 3.813 0.143 RESID 366 (K): CA 59.319 59.319 59.251 0.068 RESID 366 (K): CB 32.315 32.315 31.564 0.751 RESID 366 (K): H 8.317 8.317 8.116 0.201 RESID 367 (Q): HA 4.130 4.130 3.894 0.236 RESID 367 (Q): C 178.586 178.586 178.182 0.404 RESID 367 (Q): CA 58.629 58.629 59.310 -0.681 RESID 367 (Q): CB 28.663 28.663 28.605 0.058 RESID 368 (N): N 117.903 117.903 118.429 -0.526 RESID 368 (N): HA 4.523 4.523 4.388 0.135 RESID 368 (N): C 177.125 177.125 177.395 -0.270 RESID 368 (N): CA 55.845 55.845 56.416 -0.571 RESID 368 (N): CB 38.525 38.525 38.418 0.107 RESID 368 (N): H 8.286 8.286 8.274 0.012 RESID 369 (A): N 123.422 123.422 122.514 0.908 RESID 369 (A): HA 4.174 4.174 4.020 0.154 RESID 369 (A): C 179.690 179.690 179.865 -0.175 RESID 369 (A): CA 55.001 55.001 55.314 -0.313 RESID 369 (A): CB 18.062 18.062 18.203 -0.141 RESID 369 (A): H 8.127 8.127 8.494 -0.367 RESID 370 (E): N 117.752 117.752 118.299 -0.547 RESID 370 (E): HA 4.035 4.035 3.917 0.118 RESID 370 (E): C 178.535 178.535 178.949 -0.414 RESID 370 (E): CA 59.314 59.314 59.531 -0.217 RESID 370 (E): CB 29.254 29.254 29.468 -0.214 RESID 370 (E): H 8.267 8.267 8.342 -0.075 RESID 371 (K): N 118.542 118.542 120.556 -2.014 RESID 371 (K): HA 4.094 4.094 3.910 0.184 RESID 371 (K): C 178.246 178.246 178.927 -0.681 RESID 371 (K): CA 59.319 59.319 59.499 -0.180 RESID 371 (K): CB 32.321 32.321 32.362 -0.042 RESID 371 (K): H 7.961 7.961 8.044 -0.083 RESID 372 (Q): N 116.974 116.974 118.816 -1.842 RESID 372 (Q): HA 4.078 4.078 4.000 0.078 RESID 372 (Q): C 178.314 178.314 178.743 -0.429 RESID 372 (Q): CA 58.522 58.522 58.793 -0.271 RESID 372 (Q): CB 28.409 28.409 28.474 -0.065 RESID 372 (Q): H 7.913 7.913 8.464 -0.551 RESID 373 (L): N 120.206 120.206 119.925 0.281 RESID 373 (L): HA 4.135 4.135 3.926 0.209 RESID 373 (L): C 178.569 178.569 179.391 -0.822 RESID 373 (L): CA 57.501 57.501 57.798 -0.297 RESID 373 (L): CB 41.795 41.795 41.624 0.171 RESID 373 (L): H 7.940 7.940 8.560 -0.620 RESID 374 (L): N 119.726 119.726 119.789 -0.063 RESID 374 (L): HA 4.085 4.085 4.004 0.081 RESID 374 (L): C 179.197 179.197 178.340 0.857 RESID 374 (L): CA 57.659 57.659 58.004 -0.345 RESID 374 (L): CB 41.743 41.743 41.702 0.041 RESID 374 (L): H 7.912 7.912 8.014 -0.102 RESID 375 (V): N 118.393 118.393 119.955 -1.562 RESID 375 (V): HA 3.840 3.840 4.089 -0.249 RESID 375 (V): C 178.331 178.331 177.745 0.586 RESID 375 (V): CA 65.312 65.312 65.130 0.182 RESID 375 (V): CB 31.917 31.917 31.115 0.802 RESID 375 (V): H 7.951 7.951 8.637 -0.686 RESID 376 (A): N 123.662 123.662 121.925 1.737 RESID 376 (A): HA 4.227 4.227 4.047 0.180 RESID 376 (A): C 179.605 179.605 179.258 0.347 RESID 376 (A): CA 54.242 54.242 55.241 -0.999 RESID 376 (A): CB 18.281 18.281 18.286 -0.005 RESID 376 (A): H 7.987 7.987 8.381 -0.394 RESID 377 (K): N 119.027 119.027 119.797 -0.770 RESID 377 (K): HA 4.144 4.144 3.937 0.207 RESID 377 (K): C 178.314 178.314 178.655 -0.341 RESID 377 (K): CA 58.634 58.634 59.826 -1.192 RESID 377 (K): CB 32.704 32.704 32.386 0.318 RESID 377 (K): H 8.257 8.257 8.068 0.189 RESID 378 (E): N 119.232 119.232 118.441 0.791 RESID 378 (E): HA 4.139 4.139 3.947 0.192 RESID 378 (E): C 178.637 178.637 179.181 -0.544 RESID 378 (E): CA 58.573 58.573 59.209 -0.636 RESID 378 (E): CB 29.501 29.501 29.431 0.070 RESID 378 (E): H 8.303 8.303 8.250 0.053 RESID 379 (G): N 107.435 107.435 106.977 0.458 RESID 379 (G): C 175.189 175.189 175.770 -0.581 RESID 379 (G): CA 46.390 46.390 47.107 -0.717 RESID 379 (G): H 8.283 8.283 8.358 -0.075 RESID 380 (A): N 123.157 123.157 124.216 -1.059 RESID 380 (A): HA 4.225 4.225 4.379 -0.154 RESID 380 (A): C 179.197 179.197 178.242 0.955 RESID 380 (A): CA 54.058 54.058 54.346 -0.288 RESID 380 (A): CB 18.530 18.530 18.774 -0.244 RESID 380 (A): H 8.035 8.035 7.975 0.060 RESID 381 (E): N 117.199 117.199 116.593 0.606 RESID 381 (E): HA 4.176 4.176 4.139 0.037 RESID 381 (E): C 177.821 177.821 178.261 -0.440 RESID 381 (E): CA 58.066 58.066 57.972 0.094 RESID 381 (E): CB 29.613 29.613 29.610 0.003 RESID 381 (E): H 8.147 8.147 8.094 0.053 RESID 382 (K): N 118.829 118.829 119.353 -0.524 RESID 382 (K): HA 4.192 4.192 4.259 -0.067 RESID 382 (K): C 177.686 177.686 177.936 -0.250 RESID 382 (K): CA 58.066 58.066 58.232 -0.166 RESID 382 (K): CB 32.605 32.605 33.425 -0.820 RESID 382 (K): H 7.910 7.910 7.853 0.057 RESID 383 (I): N 117.650 117.650 114.234 3.416 RESID 383 (I): HA 4.087 4.087 4.217 -0.130 RESID 383 (I): C 176.616 176.616 176.369 0.247 RESID 383 (I): CA 62.106 62.106 62.466 -0.360 RESID 383 (I): CB 38.325 38.325 39.286 -0.961 RESID 383 (I): H 7.627 7.627 8.354 -0.727 RESID 384 (K): N 122.040 122.040 118.133 3.907 RESID 384 (K): HA 4.263 4.263 4.549 -0.286 RESID 384 (K): C 176.565 176.565 174.349 2.216 RESID 384 (K): CA 56.919 56.919 55.783 1.136 RESID 384 (K): CB 32.800 32.800 36.936 -4.136 RESID 384 (K): H 7.880 7.880 8.050 -0.170 RESID 385 (K): N 120.437 120.437 122.295 -1.858 RESID 385 (K): HA 4.334 4.334 4.522 -0.188 RESID 385 (K): C 176.106 176.106 175.815 0.291 RESID 385 (K): CA 56.351 56.351 55.512 0.839 RESID 385 (K): CB 33.068 33.068 33.614 -0.546 RESID 385 (K): H 7.927 7.927 8.500 -0.573 RESID 386 (K): N 122.228 122.228 122.544 -0.316 RESID 386 (K): HA 4.327 4.327 4.739 -0.412 RESID 386 (K): C 175.325 175.325 175.910 -0.585 RESID 386 (K): CA 56.646 56.646 55.664 0.982 RESID 386 (K): CB 33.002 33.002 33.600 -0.598 RESID 386 (K): H 8.085 8.085 8.588 -0.503 N HA C CA CB H RESID -3 (H): ----- 0.208 -0.455 -0.065 -0.482 ----- RESID -2 (M): 3.636 0.352 0.547 0.356 2.431 0.276 RESID -1 (A): 0.391 0.013 1.354 0.475 0.859 -0.452 RESID 313 (R): -1.062 -0.002 -0.292 -0.359 0.005 -0.571 RESID 314 (Q): 3.015 -0.030 -0.058 0.880 0.765 -0.287 RESID 315 (K): 0.302 0.168 -0.848 -0.984 1.381 0.609 RESID 316 (Y): 2.670 -0.130 -0.289 1.276 1.756 0.420 RESID 317 (A): 1.132 0.457 -0.036 -1.200 0.804 0.813 RESID 318 (E): 0.925 0.104 -0.519 0.247 0.404 0.451 RESID 319 (E): -1.498 0.105 -0.354 -0.001 -0.083 0.730 RESID 320 (E): 0.800 -0.016 -0.928 0.154 -0.002 -0.143 RESID 321 (L): 0.873 0.097 0.317 -0.504 0.839 -0.184 RESID 322 (E): -0.792 0.174 0.011 -0.030 -0.428 -0.118 RESID 323 (Q): -0.127 0.047 0.204 0.462 -0.281 -0.245 RESID 324 (V): 0.673 -0.055 -0.031 1.490 -0.250 -0.364 RESID 325 (R): -1.647 -0.031 0.764 0.286 0.047 0.109 RESID 326 (E): -0.508 0.021 -0.324 0.145 -0.042 -0.029 RESID 327 (A): 0.330 0.108 1.193 0.097 -1.131 -0.397 RESID 328 (L): -0.074 -0.051 0.620 0.055 -0.334 0.209 RESID 329 (R): 0.675 -0.306 0.537 1.524 0.702 0.036 RESID 330 (K): -1.335 -0.109 0.565 0.319 -0.172 -0.053 RESID 331 (A): 0.178 0.099 -0.545 -0.271 -0.165 0.040 RESID 332 (E): -0.987 -0.796 -1.044 -0.502 -1.157 -0.209 RESID 333 (K): -0.693 -0.143 0.363 -1.057 -0.581 -0.466 RESID 334 (E): 0.231 0.026 0.375 -0.097 -0.479 -0.372 RESID 335 (L): -2.745 -0.082 0.735 0.776 0.772 -0.037 RESID 336 (E): -0.050 0.288 -0.527 -0.478 0.490 0.183 RESID 337 (S): -2.438 0.121 -1.639 -1.007 0.112 0.101 RESID 338 (H): -2.743 0.587 -2.922 -4.072 -0.766 -0.927 RESID 339 (S): 1.398 0.923 -0.346 -0.600 0.899 -0.381 RESID 340 (S): 0.473 0.023 -0.542 -1.240 0.587 0.480 RESID 341 (W): -0.834 0.028 -1.209 -1.856 -0.750 -0.005 RESID 342 (Y): 3.517 -0.190 -0.669 1.706 1.347 0.416 RESID 343 (A): 2.243 -0.070 ----- 0.687 -0.095 -0.590 RESID 344 (P): ----- -0.225 0.344 0.955 -0.612 ----- RESID 345 (E): -1.679 -0.047 -0.455 0.383 0.358 -0.106 RESID 346 (A): -0.657 -0.032 0.042 -0.005 0.207 -0.061 RESID 347 (L): -2.877 -0.439 0.127 -0.262 -0.323 -0.469 RESID 348 (Q): -0.570 0.065 0.332 -0.046 -0.246 -0.624 RESID 349 (K): -1.514 0.114 -0.160 -0.486 -0.513 -0.055 RESID 350 (W): -1.114 -0.033 0.671 0.326 -0.335 -0.414 RESID 351 (L): -0.132 0.822 -0.660 0.934 0.830 -0.112 RESID 352 (Q): -2.453 0.032 -0.165 0.231 -0.471 0.037 RESID 353 (L): 0.977 -0.050 -0.426 0.237 0.811 -0.237 RESID 354 (T): -1.798 -0.281 -0.534 -0.743 0.199 -0.372 RESID 355 (H): -2.410 0.044 1.531 -0.020 -1.845 -0.144 RESID 356 (E): -1.494 0.054 0.173 -0.382 -0.665 -0.093 RESID 357 (V): 0.013 -0.157 -0.531 0.430 0.406 0.066 RESID 358 (E): -1.868 -0.181 -0.833 -0.824 -0.249 0.020 RESID 359 (V): -1.158 0.301 -1.311 0.472 0.339 -0.165 RESID 360 (Q): -0.203 0.207 -0.107 -0.097 -0.055 -0.376 RESID 361 (Y): -0.582 0.059 -0.416 0.727 1.039 0.061 RESID 362 (Y): -2.168 0.608 0.304 0.174 -0.263 0.794 RESID 363 (N): 0.272 0.254 0.084 0.539 0.328 0.030 RESID 364 (I): 0.664 0.200 0.704 -1.112 0.015 -0.421 RESID 365 (K): 1.643 -0.125 0.452 -0.172 -0.246 -0.254 RESID 366 (K): -0.612 0.143 ----- 0.068 0.751 0.201 RESID 367 (Q): ----- 0.236 0.404 -0.681 0.058 ----- RESID 368 (N): -0.526 0.135 -0.270 -0.571 0.107 0.012 RESID 369 (A): 0.908 0.154 -0.175 -0.313 -0.141 -0.367 RESID 370 (E): -0.547 0.118 -0.414 -0.217 -0.214 -0.075 RESID 371 (K): -2.014 0.184 -0.681 -0.180 -0.042 -0.083 RESID 372 (Q): -1.842 0.078 -0.429 -0.271 -0.065 -0.551 RESID 373 (L): 0.281 0.209 -0.822 -0.297 0.171 -0.620 RESID 374 (L): -0.063 0.081 0.857 -0.345 0.041 -0.102 RESID 375 (V): -1.562 -0.249 0.586 0.182 0.802 -0.686 RESID 376 (A): 1.737 0.180 0.347 -0.999 -0.005 -0.394 RESID 377 (K): -0.770 0.207 -0.341 -1.192 0.318 0.189 RESID 378 (E): 0.791 0.192 -0.544 -0.636 0.070 0.053 RESID 379 (G): 0.458 ----- -0.581 -0.717 ----- -0.075 RESID 380 (A): -1.059 -0.154 0.955 -0.288 -0.244 0.060 RESID 381 (E): 0.606 0.037 -0.440 0.094 0.003 0.053 RESID 382 (K): -0.524 -0.067 -0.250 -0.166 -0.820 0.057 RESID 383 (I): 3.416 -0.130 0.247 -0.360 -0.961 -0.727 RESID 384 (K): 3.907 -0.286 2.216 1.136 -4.136 -0.170 RESID 385 (K): -1.858 -0.188 0.291 0.839 -0.546 -0.573 RESID 386 (K): -0.316 -0.412 -0.585 0.982 -0.598 -0.503 DATA CS_STAT_INFO N RMS: 1.564 ppm Count: 74 Average Difference: 0.173 +/- 1.565 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 79 Average Difference: -0.053 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.748 ppm Count: 75 Average Difference: 0.086 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 78 Average Difference: 0.082 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 77 Average Difference: -0.010 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 74 Average Difference: 0.110 +/- 0.355 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.397 0.124 RESID -4 (S): CA 58.261 58.261 58.737 -0.476 RESID -4 (S): CB 64.002 64.002 62.872 1.130 RESID -3 (H): HA 4.717 4.717 4.469 0.248 RESID -3 (H): C 174.662 174.662 175.347 -0.685 RESID -3 (H): CA 56.091 56.091 56.692 -0.601 RESID -3 (H): CB 29.675 29.675 30.207 -0.532 RESID -2 (M): N 121.235 121.235 117.257 3.978 RESID -2 (M): HA 4.462 4.462 4.196 0.266 RESID -2 (M): C 175.834 175.834 174.744 1.090 RESID -2 (M): CA 55.717 55.717 55.591 0.126 RESID -2 (M): CB 32.983 32.983 31.369 1.614 RESID -2 (M): H 8.348 8.348 8.275 0.073 RESID -1 (A): N 124.911 124.911 123.360 1.551 RESID -1 (A): HA 4.361 4.361 4.417 -0.056 RESID -1 (A): C 177.770 177.770 176.545 1.225 RESID -1 (A): CA 52.906 52.906 52.029 0.877 RESID -1 (A): CB 19.137 19.137 18.399 0.737 RESID -1 (A): H 8.329 8.329 8.251 0.078 RESID 313 (R): N 121.917 121.917 122.084 -0.167 RESID 313 (R): HA 4.314 4.314 4.442 -0.128 RESID 313 (R): C 176.819 176.819 176.926 -0.107 RESID 313 (R): CA 57.182 57.182 57.396 -0.214 RESID 313 (R): CB 30.431 30.431 30.787 -0.356 RESID 313 (R): H 8.258 8.258 8.731 -0.473 RESID 314 (Q): N 119.974 119.974 118.757 1.217 RESID 314 (Q): HA 4.248 4.248 3.888 0.360 RESID 314 (Q): C 176.361 176.361 176.163 0.198 RESID 314 (Q): CA 57.197 57.197 57.005 0.192 RESID 314 (Q): CB 29.056 29.056 26.377 2.679 RESID 314 (Q): H 8.187 8.187 8.581 -0.394 RESID 315 (K): N 120.673 120.673 119.657 1.016 RESID 315 (K): HA 4.212 4.212 4.017 0.195 RESID 315 (K): C 177.006 177.006 177.920 -0.914 RESID 315 (K): CA 57.392 57.392 57.477 -0.085 RESID 315 (K): CB 32.865 32.865 31.296 1.569 RESID 315 (K): H 8.038 8.038 7.671 0.367 RESID 316 (Y): N 119.387 119.387 117.720 1.667 RESID 316 (Y): HA 4.561 4.561 4.463 0.098 RESID 316 (Y): C 176.683 176.683 177.026 -0.343 RESID 316 (Y): CA 58.656 58.656 57.883 0.773 RESID 316 (Y): CB 38.555 38.555 36.443 2.112 RESID 316 (Y): H 8.015 8.015 7.524 0.491 RESID 317 (A): N 123.397 123.397 122.475 0.922 RESID 317 (A): HA 4.270 4.270 3.908 0.362 RESID 317 (A): C 179.078 179.078 179.657 -0.579 RESID 317 (A): CA 54.082 54.082 55.140 -1.058 RESID 317 (A): CB 18.580 18.580 17.877 0.703 RESID 317 (A): H 8.289 8.289 7.521 0.768 RESID 318 (E): N 118.248 118.248 117.833 0.415 RESID 318 (E): HA 4.045 4.045 3.875 0.170 RESID 318 (E): C 178.246 178.246 179.034 -0.788 RESID 318 (E): CA 59.704 59.704 60.111 -0.407 RESID 318 (E): CB 29.362 29.362 29.267 0.095 RESID 318 (E): H 8.518 8.518 8.031 0.487 RESID 319 (E): N 119.028 119.028 119.132 -0.104 RESID 319 (E): HA 4.146 4.146 4.068 0.078 RESID 319 (E): C 178.908 178.908 179.411 -0.503 RESID 319 (E): CA 59.230 59.230 59.326 -0.096 RESID 319 (E): CB 29.337 29.337 29.344 -0.007 RESID 319 (E): H 8.294 8.294 7.873 0.421 RESID 320 (E): N 119.863 119.863 119.821 0.042 RESID 320 (E): HA 4.114 4.114 4.150 -0.036 RESID 320 (E): C 178.467 178.467 179.391 -0.924 RESID 320 (E): CA 59.230 59.230 59.425 -0.195 RESID 320 (E): CB 29.334 29.334 29.366 -0.032 RESID 320 (E): H 8.129 8.129 8.463 -0.334 RESID 321 (L): N 119.201 119.201 118.791 0.410 RESID 321 (L): HA 4.180 4.180 4.132 0.048 RESID 321 (L): C 179.401 179.401 179.129 0.272 RESID 321 (L): CA 57.849 57.849 58.711 -0.862 RESID 321 (L): CB 41.682 41.682 40.970 0.712 RESID 321 (L): H 8.046 8.046 8.553 -0.507 RESID 322 (E): N 118.917 118.917 119.629 -0.712 RESID 322 (E): HA 4.127 4.127 4.015 0.112 RESID 322 (E): C 178.942 178.942 179.281 -0.339 RESID 322 (E): CA 59.319 59.319 59.668 -0.349 RESID 322 (E): CB 28.763 28.763 29.266 -0.503 RESID 322 (E): H 8.076 8.076 8.124 -0.048 RESID 323 (Q): N 118.136 118.136 118.623 -0.487 RESID 323 (Q): HA 4.131 4.131 4.147 -0.016 RESID 323 (Q): C 179.146 179.146 178.826 0.320 RESID 323 (Q): CA 59.052 59.052 58.248 0.804 RESID 323 (Q): CB 28.290 28.290 28.613 -0.323 RESID 323 (Q): H 7.837 7.837 8.113 -0.276 RESID 324 (V): N 121.469 121.469 121.396 0.073 RESID 324 (V): HA 3.694 3.694 3.733 -0.039 RESID 324 (V): C 177.431 177.431 177.115 0.316 RESID 324 (V): CA 66.456 66.456 65.219 1.237 RESID 324 (V): CB 31.540 31.540 31.672 -0.133 RESID 324 (V): H 8.019 8.019 8.528 -0.509 RESID 325 (R): N 119.067 119.067 120.653 -1.586 RESID 325 (R): HA 3.869 3.869 3.890 -0.021 RESID 325 (R): C 178.908 178.908 178.011 0.897 RESID 325 (R): CA 60.402 60.402 60.263 0.140 RESID 325 (R): CB 30.135 30.135 30.096 0.039 RESID 325 (R): H 8.382 8.382 8.283 0.099 RESID 326 (E): N 117.907 117.907 118.884 -0.977 RESID 326 (E): HA 4.167 4.167 4.128 0.039 RESID 326 (E): C 178.620 178.620 178.844 -0.224 RESID 326 (E): CA 59.052 59.052 59.013 0.039 RESID 326 (E): CB 29.176 29.176 28.772 0.404 RESID 326 (E): H 8.086 8.086 8.038 0.048 RESID 327 (A): N 123.254 123.254 122.175 1.079 RESID 327 (A): HA 4.164 4.164 4.141 0.023 RESID 327 (A): C 180.845 180.845 179.651 1.194 RESID 327 (A): CA 55.352 55.352 54.960 0.392 RESID 327 (A): CB 17.593 17.593 18.469 -0.876 RESID 327 (A): H 8.012 8.012 8.441 -0.429 RESID 328 (L): N 119.188 119.188 119.614 -0.426 RESID 328 (L): HA 4.194 4.194 4.202 -0.008 RESID 328 (L): C 179.537 179.537 178.929 0.608 RESID 328 (L): CA 57.927 57.927 57.965 -0.038 RESID 328 (L): CB 41.590 41.590 41.852 -0.262 RESID 328 (L): H 8.547 8.547 8.339 0.208 RESID 329 (R): N 120.052 120.052 119.174 0.878 RESID 329 (R): HA 4.197 4.197 4.508 -0.311 RESID 329 (R): C 179.435 179.435 178.998 0.437 RESID 329 (R): CA 59.445 59.445 58.397 1.048 RESID 329 (R): CB 30.075 30.075 29.424 0.651 RESID 329 (R): H 8.255 8.255 8.131 0.124 RESID 330 (K): N 119.711 119.711 120.893 -1.182 RESID 330 (K): HA 4.013 4.013 4.066 -0.053 RESID 330 (K): C 178.976 178.976 178.543 0.433 RESID 330 (K): CA 59.849 59.849 59.621 0.228 RESID 330 (K): CB 32.230 32.230 32.415 -0.185 RESID 330 (K): H 8.070 8.070 8.098 -0.028 RESID 331 (A): N 122.193 122.193 121.327 0.866 RESID 331 (A): HA 4.125 4.125 4.037 0.088 RESID 331 (A): C 179.282 179.282 179.925 -0.643 RESID 331 (A): CA 54.961 54.961 55.104 -0.143 RESID 331 (A): CB 17.874 17.874 18.021 -0.147 RESID 331 (A): H 8.157 8.157 8.270 -0.113 RESID 332 (E): N 117.825 117.825 119.107 -1.282 RESID 332 (E): HA 3.579 3.579 4.262 -0.683 RESID 332 (E): C 178.110 178.110 178.688 -0.578 RESID 332 (E): CA 59.676 59.676 59.978 -0.302 RESID 332 (E): CB 28.755 28.755 29.765 -1.010 RESID 332 (E): H 8.327 8.327 8.591 -0.264 RESID 333 (K): N 117.578 117.578 119.742 -2.164 RESID 333 (K): HA 4.062 4.062 4.122 -0.060 RESID 333 (K): C 179.622 179.622 178.993 0.629 RESID 333 (K): CA 58.316 58.316 59.637 -1.321 RESID 333 (K): CB 31.671 31.671 32.552 -0.881 RESID 333 (K): H 7.729 7.729 8.008 -0.279 RESID 334 (E): N 120.301 120.301 120.044 0.257 RESID 334 (E): HA 4.135 4.135 3.990 0.145 RESID 334 (E): C 179.078 179.078 178.687 0.391 RESID 334 (E): CA 58.874 58.874 59.115 -0.241 RESID 334 (E): CB 28.957 28.957 29.186 -0.229 RESID 334 (E): H 7.926 7.926 8.261 -0.335 RESID 335 (L): N 120.877 120.877 121.093 -0.216 RESID 335 (L): HA 3.969 3.969 4.032 -0.063 RESID 335 (L): C 179.061 179.061 179.006 0.055 RESID 335 (L): CA 57.901 57.901 57.103 0.798 RESID 335 (L): CB 41.515 41.515 40.506 1.009 RESID 335 (L): H 8.181 8.181 8.060 0.121 RESID 336 (E): N 117.199 117.199 118.086 -0.887 RESID 336 (E): HA 3.984 3.984 3.706 0.278 RESID 336 (E): C 178.263 178.263 178.444 -0.181 RESID 336 (E): CA 58.625 58.625 59.139 -0.514 RESID 336 (E): CB 29.368 29.368 28.863 0.505 RESID 336 (E): H 8.139 8.139 8.144 -0.005 RESID 337 (S): N 112.635 112.635 114.015 -1.380 RESID 337 (S): HA 4.334 4.334 4.221 0.113 RESID 337 (S): C 174.747 174.747 176.682 -1.935 RESID 337 (S): CA 59.888 59.888 60.699 -0.811 RESID 337 (S): CB 63.634 63.634 63.381 0.253 RESID 337 (S): H 7.787 7.787 7.694 0.093 RESID 338 (H): N 118.553 118.553 121.742 -3.189 RESID 338 (H): HA 4.754 4.754 3.832 0.922 RESID 338 (H): C 174.730 174.730 177.287 -2.557 RESID 338 (H): CA 55.223 55.223 58.983 -3.760 RESID 338 (H): CB 28.533 28.533 29.606 -1.073 RESID 338 (H): H 7.829 7.829 8.217 -0.388 RESID 339 (S): N 115.449 115.449 114.190 1.259 RESID 339 (S): HA 4.341 4.341 3.492 0.849 RESID 339 (S): C 175.087 175.087 175.011 0.076 RESID 339 (S): CA 60.223 60.223 60.876 -0.653 RESID 339 (S): CB 63.446 63.446 62.820 0.626 RESID 339 (S): H 7.968 7.968 8.139 -0.171 RESID 340 (S): N 115.492 115.492 115.018 0.474 RESID 340 (S): HA 4.422 4.422 4.477 -0.055 RESID 340 (S): C 174.509 174.509 175.054 -0.545 RESID 340 (S): CA 59.193 59.193 60.287 -1.094 RESID 340 (S): CB 63.502 63.502 62.991 0.511 RESID 340 (S): H 8.130 8.130 7.579 0.551 RESID 341 (W): N 121.143 121.143 121.253 -0.110 RESID 341 (W): HA 4.598 4.598 4.552 0.046 RESID 341 (W): C 175.444 175.444 177.213 -1.769 RESID 341 (W): CA 57.187 57.187 58.875 -1.688 RESID 341 (W): CB 29.442 29.442 29.433 0.009 RESID 341 (W): H 7.940 7.940 8.081 -0.141 RESID 342 (Y): N 118.917 118.917 115.926 2.991 RESID 342 (Y): HA 4.574 4.574 4.867 -0.293 RESID 342 (Y): C 174.577 174.577 174.865 -0.288 RESID 342 (Y): CA 57.251 57.251 54.986 2.264 RESID 342 (Y): CB 39.425 39.425 38.056 1.369 RESID 342 (Y): H 7.495 7.495 7.289 0.206 RESID 343 (A): N 125.090 125.090 122.895 2.195 RESID 343 (A): HA 4.552 4.552 4.726 -0.174 RESID 343 (A): CA 51.139 51.139 50.175 0.964 RESID 343 (A): CB 17.985 17.985 18.657 -0.672 RESID 343 (A): H 7.923 7.923 8.533 -0.610 RESID 344 (P): HA 4.296 4.296 4.418 -0.122 RESID 344 (P): C 178.280 178.280 177.988 0.292 RESID 344 (P): CA 65.382 65.382 64.492 0.890 RESID 344 (P): CB 31.493 31.493 31.974 -0.481 RESID 345 (E): N 117.313 117.313 119.365 -2.052 RESID 345 (E): HA 4.111 4.111 4.160 -0.049 RESID 345 (E): C 178.144 178.144 178.644 -0.500 RESID 345 (E): CA 59.592 59.592 59.296 0.296 RESID 345 (E): CB 28.923 28.923 28.531 0.392 RESID 345 (E): H 8.810 8.810 8.893 -0.083 RESID 346 (A): N 121.742 121.742 121.921 -0.179 RESID 346 (A): HA 4.152 4.152 4.198 -0.046 RESID 346 (A): C 179.384 179.384 179.414 -0.030 RESID 346 (A): CA 54.977 54.977 54.786 0.191 RESID 346 (A): CB 18.480 18.480 18.218 0.262 RESID 346 (A): H 7.854 7.854 7.832 0.022 RESID 347 (L): N 118.053 118.053 121.033 -2.980 RESID 347 (L): HA 3.829 3.829 4.271 -0.442 RESID 347 (L): C 178.654 178.654 178.593 0.061 RESID 347 (L): CA 58.166 58.166 58.250 -0.084 RESID 347 (L): CB 41.714 41.714 42.057 -0.343 RESID 347 (L): H 7.731 7.731 8.110 -0.379 RESID 348 (Q): N 118.359 118.359 119.264 -0.905 RESID 348 (Q): HA 4.026 4.026 3.962 0.064 RESID 348 (Q): C 178.586 178.586 178.313 0.273 RESID 348 (Q): CA 59.631 59.631 59.654 -0.022 RESID 348 (Q): CB 28.347 28.347 28.669 -0.322 RESID 348 (Q): H 8.070 8.070 8.780 -0.710 RESID 349 (K): N 118.713 118.713 121.017 -2.304 RESID 349 (K): HA 4.130 4.130 4.086 0.044 RESID 349 (K): C 178.331 178.331 178.640 -0.309 RESID 349 (K): CA 59.113 59.113 59.369 -0.256 RESID 349 (K): CB 31.832 31.832 31.973 -0.141 RESID 349 (K): H 7.892 7.892 8.207 -0.315 RESID 350 (W): N 120.914 120.914 121.408 -0.494 RESID 350 (W): HA 4.265 4.265 4.341 -0.076 RESID 350 (W): C 179.095 179.095 178.444 0.651 RESID 350 (W): CA 61.446 61.446 61.070 0.376 RESID 350 (W): CB 29.068 29.068 29.412 -0.344 RESID 350 (W): H 8.231 8.231 8.348 -0.117 RESID 351 (L): N 120.893 120.893 121.027 -0.134 RESID 351 (L): HA 4.191 4.191 3.543 0.648 RESID 351 (L): C 178.484 178.484 179.251 -0.767 RESID 351 (L): CA 57.888 57.888 56.836 1.052 RESID 351 (L): CB 41.629 41.629 40.848 0.781 RESID 351 (L): H 8.763 8.763 8.976 -0.213 RESID 352 (Q): N 116.806 116.806 119.535 -2.729 RESID 352 (Q): HA 4.035 4.035 4.003 0.032 RESID 352 (Q): C 178.603 178.603 178.780 -0.177 RESID 352 (Q): CA 59.397 59.397 59.291 0.106 RESID 352 (Q): CB 28.288 28.288 28.870 -0.583 RESID 352 (Q): H 8.027 8.027 8.231 -0.204 RESID 353 (L): N 120.958 120.958 119.095 1.863 RESID 353 (L): HA 4.118 4.118 4.146 -0.028 RESID 353 (L): C 178.654 178.654 179.039 -0.385 RESID 353 (L): CA 58.294 58.294 57.625 0.669 RESID 353 (L): CB 42.009 42.009 41.750 0.259 RESID 353 (L): H 8.329 8.329 8.375 -0.046 RESID 354 (T): N 111.769 111.769 113.524 -1.755 RESID 354 (T): HA 3.629 3.629 3.848 -0.219 RESID 354 (T): C 176.038 176.038 176.237 -0.199 RESID 354 (T): CA 66.424 66.424 67.158 -0.734 RESID 354 (T): CB 68.479 68.479 68.093 0.386 RESID 354 (T): H 8.176 8.176 8.509 -0.333 RESID 355 (H): N 118.801 118.801 121.542 -2.741 RESID 355 (H): HA 4.431 4.431 4.260 0.171 RESID 355 (H): C 178.586 178.586 177.066 1.520 RESID 355 (H): CA 59.087 59.087 59.951 -0.864 RESID 355 (H): CB 27.969 27.969 30.234 -2.265 RESID 355 (H): H 8.091 8.091 8.179 -0.088 RESID 356 (E): N 119.019 119.019 120.250 -1.231 RESID 356 (E): HA 3.984 3.984 3.938 0.046 RESID 356 (E): C 179.129 179.129 179.018 0.111 RESID 356 (E): CA 59.448 59.448 59.690 -0.242 RESID 356 (E): CB 28.901 28.901 29.577 -0.676 RESID 356 (E): H 8.050 8.050 8.080 -0.030 RESID 357 (V): N 119.455 119.455 119.543 -0.088 RESID 357 (V): HA 3.591 3.591 3.656 -0.065 RESID 357 (V): C 177.516 177.516 177.705 -0.189 RESID 357 (V): CA 66.685 66.685 66.335 0.350 RESID 357 (V): CB 31.526 31.526 31.796 -0.270 RESID 357 (V): H 8.196 8.196 8.095 0.101 RESID 358 (E): N 119.514 119.514 121.216 -1.702 RESID 358 (E): HA 4.106 4.106 4.068 0.038 RESID 358 (E): C 178.263 178.263 178.607 -0.344 RESID 358 (E): CA 59.453 59.453 60.115 -0.662 RESID 358 (E): CB 29.347 29.347 29.625 -0.278 RESID 358 (E): H 8.002 8.002 8.195 -0.193 RESID 359 (V): N 118.478 118.478 119.528 -1.050 RESID 359 (V): HA 3.694 3.694 3.386 0.308 RESID 359 (V): C 177.040 177.040 178.339 -1.299 RESID 359 (V): CA 66.626 66.626 66.049 0.577 RESID 359 (V): CB 31.684 31.684 31.262 0.422 RESID 359 (V): H 8.071 8.071 8.118 -0.047 RESID 360 (Q): N 119.545 119.545 119.732 -0.187 RESID 360 (Q): HA 4.205 4.205 3.998 0.207 RESID 360 (Q): C 178.331 178.331 178.457 -0.126 RESID 360 (Q): CA 58.545 58.545 58.735 -0.190 RESID 360 (Q): CB 28.031 28.031 28.271 -0.240 RESID 360 (Q): H 8.042 8.042 8.069 -0.026 RESID 361 (Y): N 120.168 120.168 120.017 0.151 RESID 361 (Y): HA 4.145 4.145 4.122 0.023 RESID 361 (Y): C 177.176 177.176 177.773 -0.597 RESID 361 (Y): CA 61.552 61.552 60.333 1.219 RESID 361 (Y): CB 38.384 38.384 37.062 1.322 RESID 361 (Y): H 8.710 8.710 8.568 0.142 RESID 362 (Y): N 118.639 118.639 121.173 -2.534 RESID 362 (Y): HA 4.028 4.028 3.877 0.151 RESID 362 (Y): C 177.686 177.686 177.377 0.309 RESID 362 (Y): CA 61.787 61.787 61.531 0.256 RESID 362 (Y): CB 37.755 37.755 38.061 -0.306 RESID 362 (Y): H 8.433 8.433 7.525 0.908 RESID 363 (N): N 117.878 117.878 117.835 0.043 RESID 363 (N): HA 4.398 4.398 4.152 0.246 RESID 363 (N): C 177.940 177.940 177.637 0.303 RESID 363 (N): CA 56.601 56.601 55.895 0.706 RESID 363 (N): CB 38.384 38.384 38.068 0.316 RESID 363 (N): H 8.311 8.311 8.271 0.040 RESID 364 (I): N 121.461 121.461 120.323 1.138 RESID 364 (I): HA 3.774 3.774 3.632 0.142 RESID 364 (I): C 178.212 178.212 178.010 0.202 RESID 364 (I): CA 64.769 64.769 65.576 -0.807 RESID 364 (I): CB 37.884 37.884 37.980 -0.097 RESID 364 (I): H 8.189 8.189 8.620 -0.431 RESID 365 (K): N 120.817 120.817 119.260 1.557 RESID 365 (K): HA 3.913 3.913 4.025 -0.112 RESID 365 (K): C 179.401 179.401 179.026 0.375 RESID 365 (K): CA 59.156 59.156 59.360 -0.204 RESID 365 (K): CB 31.694 31.694 31.879 -0.185 RESID 365 (K): H 8.100 8.100 8.231 -0.131 RESID 366 (K): N 120.285 120.285 120.863 -0.578 RESID 366 (K): HA 3.956 3.956 3.849 0.107 RESID 366 (K): CA 59.319 59.319 59.201 0.118 RESID 366 (K): CB 32.315 32.315 31.594 0.721 RESID 366 (K): H 8.317 8.317 8.100 0.217 RESID 367 (Q): HA 4.130 4.130 4.064 0.066 RESID 367 (Q): C 178.586 178.586 178.338 0.248 RESID 367 (Q): CA 58.629 58.629 59.044 -0.415 RESID 367 (Q): CB 28.663 28.663 28.604 0.059 RESID 368 (N): N 117.903 117.903 118.506 -0.603 RESID 368 (N): HA 4.523 4.523 4.436 0.087 RESID 368 (N): C 177.125 177.125 177.299 -0.174 RESID 368 (N): CA 55.845 55.845 55.849 -0.004 RESID 368 (N): CB 38.525 38.525 38.190 0.335 RESID 368 (N): H 8.286 8.286 8.462 -0.176 RESID 369 (A): N 123.422 123.422 122.775 0.647 RESID 369 (A): HA 4.174 4.174 3.978 0.196 RESID 369 (A): C 179.690 179.690 179.845 -0.155 RESID 369 (A): CA 55.001 55.001 55.383 -0.383 RESID 369 (A): CB 18.062 18.062 18.163 -0.101 RESID 369 (A): H 8.127 8.127 8.509 -0.382 RESID 370 (E): N 117.752 117.752 118.314 -0.562 RESID 370 (E): HA 4.035 4.035 3.879 0.156 RESID 370 (E): C 178.535 178.535 178.887 -0.352 RESID 370 (E): CA 59.314 59.314 59.568 -0.254 RESID 370 (E): CB 29.254 29.254 29.389 -0.135 RESID 370 (E): H 8.267 8.267 8.249 0.018 RESID 371 (K): N 118.542 118.542 120.230 -1.688 RESID 371 (K): HA 4.094 4.094 3.868 0.226 RESID 371 (K): C 178.246 178.246 178.977 -0.731 RESID 371 (K): CA 59.319 59.319 59.508 -0.189 RESID 371 (K): CB 32.321 32.321 32.354 -0.033 RESID 371 (K): H 7.961 7.961 7.902 0.059 RESID 372 (Q): N 116.974 116.974 118.712 -1.738 RESID 372 (Q): HA 4.078 4.078 3.999 0.079 RESID 372 (Q): C 178.314 178.314 178.595 -0.281 RESID 372 (Q): CA 58.522 58.522 59.101 -0.579 RESID 372 (Q): CB 28.409 28.409 28.612 -0.203 RESID 372 (Q): H 7.913 7.913 8.605 -0.692 RESID 373 (L): N 120.206 120.206 119.762 0.444 RESID 373 (L): HA 4.135 4.135 3.935 0.200 RESID 373 (L): C 178.569 178.569 179.568 -0.999 RESID 373 (L): CA 57.501 57.501 57.775 -0.274 RESID 373 (L): CB 41.795 41.795 41.646 0.149 RESID 373 (L): H 7.940 7.940 8.496 -0.556 RESID 374 (L): N 119.726 119.726 119.996 -0.270 RESID 374 (L): HA 4.085 4.085 4.079 0.006 RESID 374 (L): C 179.197 179.197 178.300 0.897 RESID 374 (L): CA 57.659 57.659 57.901 -0.242 RESID 374 (L): CB 41.743 41.743 41.730 0.013 RESID 374 (L): H 7.912 7.912 8.061 -0.149 RESID 375 (V): N 118.393 118.393 119.575 -1.182 RESID 375 (V): HA 3.840 3.840 3.667 0.173 RESID 375 (V): C 178.331 178.331 177.315 1.016 RESID 375 (V): CA 65.312 65.312 65.733 -0.421 RESID 375 (V): CB 31.917 31.917 31.500 0.417 RESID 375 (V): H 7.951 7.951 8.477 -0.526 RESID 376 (A): N 123.662 123.662 122.172 1.490 RESID 376 (A): HA 4.227 4.227 4.082 0.145 RESID 376 (A): C 179.605 179.605 179.191 0.414 RESID 376 (A): CA 54.242 54.242 55.416 -1.175 RESID 376 (A): CB 18.281 18.281 18.178 0.103 RESID 376 (A): H 7.987 7.987 8.708 -0.721 RESID 377 (K): N 119.027 119.027 119.454 -0.427 RESID 377 (K): HA 4.144 4.144 4.017 0.127 RESID 377 (K): C 178.314 178.314 178.875 -0.561 RESID 377 (K): CA 58.634 58.634 59.091 -0.457 RESID 377 (K): CB 32.704 32.704 32.121 0.583 RESID 377 (K): H 8.257 8.257 7.919 0.338 RESID 378 (E): N 119.232 119.232 118.875 0.357 RESID 378 (E): HA 4.139 4.139 4.014 0.125 RESID 378 (E): C 178.637 178.637 179.275 -0.638 RESID 378 (E): CA 58.573 58.573 59.617 -1.044 RESID 378 (E): CB 29.501 29.501 29.372 0.129 RESID 378 (E): H 8.303 8.303 8.377 -0.074 RESID 379 (G): N 107.435 107.435 107.053 0.382 RESID 379 (G): C 175.189 175.189 175.966 -0.777 RESID 379 (G): CA 46.390 46.390 46.911 -0.521 RESID 379 (G): H 8.283 8.283 8.438 -0.155 RESID 380 (A): N 123.157 123.157 124.895 -1.738 RESID 380 (A): HA 4.225 4.225 4.366 -0.141 RESID 380 (A): C 179.197 179.197 178.692 0.505 RESID 380 (A): CA 54.058 54.058 54.513 -0.455 RESID 380 (A): CB 18.530 18.530 18.831 -0.301 RESID 380 (A): H 8.035 8.035 8.329 -0.294 RESID 381 (E): N 117.199 117.199 117.297 -0.098 RESID 381 (E): HA 4.176 4.176 4.119 0.057 RESID 381 (E): C 177.821 177.821 178.723 -0.902 RESID 381 (E): CA 58.066 58.066 58.371 -0.305 RESID 381 (E): CB 29.613 29.613 29.510 0.103 RESID 381 (E): H 8.147 8.147 8.066 0.081 RESID 382 (K): N 118.829 118.829 119.443 -0.614 RESID 382 (K): HA 4.192 4.192 4.208 -0.016 RESID 382 (K): C 177.686 177.686 178.194 -0.508 RESID 382 (K): CA 58.066 58.066 58.175 -0.108 RESID 382 (K): CB 32.605 32.605 32.927 -0.322 RESID 382 (K): H 7.910 7.910 7.927 -0.017 RESID 383 (I): N 117.650 117.650 118.344 -0.694 RESID 383 (I): HA 4.087 4.087 3.973 0.114 RESID 383 (I): C 176.616 176.616 176.240 0.376 RESID 383 (I): CA 62.106 62.106 63.181 -1.075 RESID 383 (I): CB 38.325 38.325 39.053 -0.728 RESID 383 (I): H 7.627 7.627 8.491 -0.864 RESID 384 (K): N 122.040 122.040 118.075 3.965 RESID 384 (K): HA 4.263 4.263 4.461 -0.198 RESID 384 (K): C 176.565 176.565 174.373 2.192 RESID 384 (K): CA 56.919 56.919 55.668 1.251 RESID 384 (K): CB 32.800 32.800 33.576 -0.776 RESID 384 (K): H 7.880 7.880 7.587 0.293 RESID 385 (K): N 120.437 120.437 122.390 -1.953 RESID 385 (K): HA 4.334 4.334 4.503 -0.169 RESID 385 (K): C 176.106 176.106 175.869 0.237 RESID 385 (K): CA 56.351 56.351 55.566 0.785 RESID 385 (K): CB 33.068 33.068 33.663 -0.595 RESID 385 (K): H 7.927 7.927 8.284 -0.357 RESID 386 (K): N 122.228 122.228 121.772 0.456 RESID 386 (K): HA 4.327 4.327 4.743 -0.416 RESID 386 (K): C 175.325 175.325 176.286 -0.961 RESID 386 (K): CA 56.646 56.646 55.791 0.855 RESID 386 (K): CB 33.002 33.002 33.337 -0.336 RESID 386 (K): H 8.085 8.085 8.523 -0.438 N HA C CA CB H RESID -3 (H): ----- 0.248 -0.685 -0.601 -0.532 ----- RESID -2 (M): 3.978 0.266 1.090 0.126 1.614 0.073 RESID -1 (A): 1.551 -0.056 1.225 0.877 0.737 0.078 RESID 313 (R): -0.167 -0.128 -0.107 -0.214 -0.356 -0.473 RESID 314 (Q): 1.217 0.360 0.198 0.192 2.679 -0.394 RESID 315 (K): 1.016 0.195 -0.914 -0.085 1.569 0.367 RESID 316 (Y): 1.667 0.098 -0.343 0.773 2.112 0.491 RESID 317 (A): 0.922 0.362 -0.579 -1.058 0.703 0.768 RESID 318 (E): 0.415 0.170 -0.788 -0.407 0.095 0.487 RESID 319 (E): -0.104 0.078 -0.503 -0.096 -0.007 0.421 RESID 320 (E): 0.042 -0.036 -0.924 -0.195 -0.032 -0.334 RESID 321 (L): 0.410 0.048 0.272 -0.862 0.712 -0.507 RESID 322 (E): -0.712 0.112 -0.339 -0.349 -0.503 -0.048 RESID 323 (Q): -0.487 -0.016 0.320 0.804 -0.323 -0.276 RESID 324 (V): 0.073 -0.039 0.316 1.237 -0.133 -0.509 RESID 325 (R): -1.586 -0.021 0.897 0.140 0.039 0.099 RESID 326 (E): -0.977 0.039 -0.224 0.039 0.404 0.048 RESID 327 (A): 1.079 0.023 1.194 0.392 -0.876 -0.429 RESID 328 (L): -0.426 -0.008 0.608 -0.038 -0.262 0.208 RESID 329 (R): 0.878 -0.311 0.437 1.048 0.651 0.124 RESID 330 (K): -1.182 -0.053 0.433 0.228 -0.185 -0.028 RESID 331 (A): 0.866 0.088 -0.643 -0.143 -0.147 -0.113 RESID 332 (E): -1.282 -0.683 -0.578 -0.302 -1.010 -0.264 RESID 333 (K): -2.164 -0.060 0.629 -1.321 -0.881 -0.279 RESID 334 (E): 0.257 0.145 0.391 -0.241 -0.229 -0.335 RESID 335 (L): -0.216 -0.063 0.055 0.798 1.009 0.121 RESID 336 (E): -0.887 0.278 -0.181 -0.514 0.505 -0.005 RESID 337 (S): -1.380 0.113 -1.935 -0.811 0.253 0.093 RESID 338 (H): -3.189 0.922 -2.557 -3.760 -1.073 -0.388 RESID 339 (S): 1.259 0.849 0.076 -0.653 0.626 -0.171 RESID 340 (S): 0.474 -0.055 -0.545 -1.094 0.511 0.551 RESID 341 (W): -0.110 0.046 -1.769 -1.688 0.009 -0.141 RESID 342 (Y): 2.991 -0.293 -0.288 2.264 1.369 0.206 RESID 343 (A): 2.195 -0.174 ----- 0.964 -0.672 -0.610 RESID 344 (P): ----- -0.122 0.292 0.890 -0.481 ----- RESID 345 (E): -2.052 -0.049 -0.500 0.296 0.392 -0.083 RESID 346 (A): -0.179 -0.046 -0.030 0.191 0.262 0.022 RESID 347 (L): -2.980 -0.442 0.061 -0.084 -0.343 -0.379 RESID 348 (Q): -0.905 0.064 0.273 -0.022 -0.322 -0.710 RESID 349 (K): -2.304 0.044 -0.309 -0.256 -0.141 -0.315 RESID 350 (W): -0.494 -0.076 0.651 0.376 -0.344 -0.117 RESID 351 (L): -0.134 0.648 -0.767 1.052 0.781 -0.213 RESID 352 (Q): -2.729 0.032 -0.177 0.106 -0.583 -0.204 RESID 353 (L): 1.863 -0.028 -0.385 0.669 0.259 -0.046 RESID 354 (T): -1.755 -0.219 -0.199 -0.734 0.386 -0.333 RESID 355 (H): -2.741 0.171 1.520 -0.864 -2.265 -0.088 RESID 356 (E): -1.231 0.046 0.111 -0.242 -0.676 -0.030 RESID 357 (V): -0.088 -0.065 -0.189 0.350 -0.270 0.101 RESID 358 (E): -1.702 0.038 -0.344 -0.662 -0.278 -0.193 RESID 359 (V): -1.050 0.308 -1.299 0.577 0.422 -0.047 RESID 360 (Q): -0.187 0.207 -0.126 -0.190 -0.240 -0.026 RESID 361 (Y): 0.151 0.023 -0.597 1.219 1.322 0.142 RESID 362 (Y): -2.534 0.151 0.309 0.256 -0.306 0.908 RESID 363 (N): 0.043 0.246 0.303 0.706 0.316 0.040 RESID 364 (I): 1.138 0.142 0.202 -0.807 -0.097 -0.431 RESID 365 (K): 1.557 -0.112 0.375 -0.204 -0.185 -0.131 RESID 366 (K): -0.578 0.107 ----- 0.118 0.721 0.217 RESID 367 (Q): ----- 0.066 0.248 -0.415 0.059 ----- RESID 368 (N): -0.603 0.087 -0.174 -0.004 0.335 -0.176 RESID 369 (A): 0.647 0.196 -0.155 -0.383 -0.101 -0.382 RESID 370 (E): -0.562 0.156 -0.352 -0.254 -0.135 0.018 RESID 371 (K): -1.688 0.226 -0.731 -0.189 -0.033 0.059 RESID 372 (Q): -1.738 0.079 -0.281 -0.579 -0.203 -0.692 RESID 373 (L): 0.444 0.200 -0.999 -0.274 0.149 -0.556 RESID 374 (L): -0.270 0.006 0.897 -0.242 0.013 -0.149 RESID 375 (V): -1.182 0.173 1.016 -0.421 0.417 -0.526 RESID 376 (A): 1.490 0.145 0.414 -1.175 0.103 -0.721 RESID 377 (K): -0.427 0.127 -0.561 -0.457 0.583 0.338 RESID 378 (E): 0.357 0.125 -0.638 -1.044 0.129 -0.074 RESID 379 (G): 0.382 ----- -0.777 -0.521 ----- -0.155 RESID 380 (A): -1.738 -0.141 0.505 -0.455 -0.301 -0.294 RESID 381 (E): -0.098 0.057 -0.902 -0.305 0.103 0.081 RESID 382 (K): -0.614 -0.016 -0.508 -0.108 -0.322 -0.017 RESID 383 (I): -0.694 0.114 0.376 -1.075 -0.728 -0.864 RESID 384 (K): 3.965 -0.198 2.192 1.251 -0.776 0.293 RESID 385 (K): -1.953 -0.169 0.237 0.785 -0.595 -0.357 RESID 386 (K): 0.456 -0.416 -0.961 0.855 -0.336 -0.438 DATA CS_STAT_INFO N RMS: 1.471 ppm Count: 74 Average Difference: 0.220 +/- 1.464 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 79 Average Difference: -0.063 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 75 Average Difference: 0.103 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 78 Average Difference: 0.093 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 77 Average Difference: -0.081 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 74 Average Difference: 0.104 +/- 0.340 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.620 -0.099 RESID -4 (S): CA 58.261 58.261 58.226 0.035 RESID -4 (S): CB 64.002 64.002 63.794 0.208 RESID -3 (H): HA 4.717 4.717 4.305 0.412 RESID -3 (H): C 174.662 174.662 175.880 -1.218 RESID -3 (H): CA 56.091 56.091 58.210 -2.119 RESID -3 (H): CB 29.675 29.675 30.057 -0.382 RESID -2 (M): N 121.235 121.235 119.332 1.903 RESID -2 (M): HA 4.462 4.462 4.641 -0.179 RESID -2 (M): C 175.834 175.834 175.001 0.833 RESID -2 (M): CA 55.717 55.717 54.791 0.926 RESID -2 (M): CB 32.983 32.983 32.053 0.930 RESID -2 (M): H 8.348 8.348 7.975 0.373 RESID -1 (A): N 124.911 124.911 127.804 -2.893 RESID -1 (A): HA 4.361 4.361 4.440 -0.079 RESID -1 (A): C 177.770 177.770 176.537 1.233 RESID -1 (A): CA 52.906 52.906 52.059 0.847 RESID -1 (A): CB 19.137 19.137 17.931 1.206 RESID -1 (A): H 8.329 8.329 8.694 -0.365 RESID 313 (R): N 121.917 121.917 121.757 0.160 RESID 313 (R): HA 4.314 4.314 4.392 -0.078 RESID 313 (R): C 176.819 176.819 177.744 -0.925 RESID 313 (R): CA 57.182 57.182 57.057 0.125 RESID 313 (R): CB 30.431 30.431 31.035 -0.604 RESID 313 (R): H 8.258 8.258 8.387 -0.129 RESID 314 (Q): N 119.974 119.974 118.652 1.322 RESID 314 (Q): HA 4.248 4.248 4.382 -0.134 RESID 314 (Q): C 176.361 176.361 176.267 0.094 RESID 314 (Q): CA 57.197 57.197 56.700 0.497 RESID 314 (Q): CB 29.056 29.056 27.578 1.478 RESID 314 (Q): H 8.187 8.187 8.601 -0.414 RESID 315 (K): N 120.673 120.673 120.438 0.235 RESID 315 (K): HA 4.212 4.212 4.113 0.099 RESID 315 (K): C 177.006 177.006 177.511 -0.505 RESID 315 (K): CA 57.392 57.392 56.877 0.515 RESID 315 (K): CB 32.865 32.865 30.396 2.469 RESID 315 (K): H 8.038 8.038 8.288 -0.250 RESID 316 (Y): N 119.387 119.387 117.922 1.465 RESID 316 (Y): HA 4.561 4.561 4.730 -0.169 RESID 316 (Y): C 176.683 176.683 177.062 -0.379 RESID 316 (Y): CA 58.656 58.656 58.334 0.322 RESID 316 (Y): CB 38.555 38.555 36.626 1.929 RESID 316 (Y): H 8.015 8.015 7.405 0.610 RESID 317 (A): N 123.397 123.397 122.226 1.171 RESID 317 (A): HA 4.270 4.270 3.738 0.532 RESID 317 (A): C 179.078 179.078 179.210 -0.132 RESID 317 (A): CA 54.082 54.082 55.106 -1.024 RESID 317 (A): CB 18.580 18.580 17.814 0.766 RESID 317 (A): H 8.289 8.289 7.287 1.002 RESID 318 (E): N 118.248 118.248 117.125 1.123 RESID 318 (E): HA 4.045 4.045 3.955 0.090 RESID 318 (E): C 178.246 178.246 178.863 -0.617 RESID 318 (E): CA 59.704 59.704 59.370 0.334 RESID 318 (E): CB 29.362 29.362 29.059 0.303 RESID 318 (E): H 8.518 8.518 8.025 0.493 RESID 319 (E): N 119.028 119.028 120.643 -1.615 RESID 319 (E): HA 4.146 4.146 4.082 0.064 RESID 319 (E): C 178.908 178.908 179.214 -0.306 RESID 319 (E): CA 59.230 59.230 59.165 0.065 RESID 319 (E): CB 29.337 29.337 29.521 -0.184 RESID 319 (E): H 8.294 8.294 7.746 0.548 RESID 320 (E): N 119.863 119.863 119.350 0.513 RESID 320 (E): HA 4.114 4.114 4.122 -0.008 RESID 320 (E): C 178.467 178.467 179.428 -0.961 RESID 320 (E): CA 59.230 59.230 59.173 0.057 RESID 320 (E): CB 29.334 29.334 29.404 -0.070 RESID 320 (E): H 8.129 8.129 8.254 -0.125 RESID 321 (L): N 119.201 119.201 118.192 1.009 RESID 321 (L): HA 4.180 4.180 4.077 0.103 RESID 321 (L): C 179.401 179.401 179.107 0.294 RESID 321 (L): CA 57.849 57.849 58.423 -0.575 RESID 321 (L): CB 41.682 41.682 40.863 0.819 RESID 321 (L): H 8.046 8.046 8.461 -0.415 RESID 322 (E): N 118.917 118.917 119.548 -0.631 RESID 322 (E): HA 4.127 4.127 3.972 0.155 RESID 322 (E): C 178.942 178.942 178.997 -0.055 RESID 322 (E): CA 59.319 59.319 59.380 -0.061 RESID 322 (E): CB 28.763 28.763 29.282 -0.519 RESID 322 (E): H 8.076 8.076 8.123 -0.047 RESID 323 (Q): N 118.136 118.136 118.510 -0.374 RESID 323 (Q): HA 4.131 4.131 4.110 0.021 RESID 323 (Q): C 179.146 179.146 178.850 0.296 RESID 323 (Q): CA 59.052 59.052 58.493 0.559 RESID 323 (Q): CB 28.290 28.290 28.523 -0.233 RESID 323 (Q): H 7.837 7.837 8.086 -0.249 RESID 324 (V): N 121.469 121.469 121.184 0.285 RESID 324 (V): HA 3.694 3.694 3.817 -0.123 RESID 324 (V): C 177.431 177.431 177.795 -0.364 RESID 324 (V): CA 66.456 66.456 64.940 1.516 RESID 324 (V): CB 31.540 31.540 31.504 0.036 RESID 324 (V): H 8.019 8.019 8.432 -0.413 RESID 325 (R): N 119.067 119.067 121.497 -2.430 RESID 325 (R): HA 3.869 3.869 3.935 -0.066 RESID 325 (R): C 178.908 178.908 178.481 0.427 RESID 325 (R): CA 60.402 60.402 59.740 0.662 RESID 325 (R): CB 30.135 30.135 30.042 0.093 RESID 325 (R): H 8.382 8.382 8.249 0.133 RESID 326 (E): N 117.907 117.907 118.456 -0.549 RESID 326 (E): HA 4.167 4.167 4.166 0.001 RESID 326 (E): C 178.620 178.620 178.923 -0.303 RESID 326 (E): CA 59.052 59.052 58.958 0.094 RESID 326 (E): CB 29.176 29.176 29.252 -0.076 RESID 326 (E): H 8.086 8.086 8.113 -0.027 RESID 327 (A): N 123.254 123.254 123.018 0.236 RESID 327 (A): HA 4.164 4.164 4.060 0.104 RESID 327 (A): C 180.845 180.845 179.654 1.191 RESID 327 (A): CA 55.352 55.352 55.247 0.105 RESID 327 (A): CB 17.593 17.593 18.744 -1.151 RESID 327 (A): H 8.012 8.012 8.453 -0.441 RESID 328 (L): N 119.188 119.188 119.554 -0.366 RESID 328 (L): HA 4.194 4.194 4.205 -0.011 RESID 328 (L): C 179.537 179.537 178.897 0.640 RESID 328 (L): CA 57.927 57.927 57.991 -0.064 RESID 328 (L): CB 41.590 41.590 41.889 -0.299 RESID 328 (L): H 8.547 8.547 8.371 0.176 RESID 329 (R): N 120.052 120.052 119.238 0.814 RESID 329 (R): HA 4.197 4.197 4.506 -0.309 RESID 329 (R): C 179.435 179.435 178.945 0.490 RESID 329 (R): CA 59.445 59.445 58.278 1.167 RESID 329 (R): CB 30.075 30.075 29.436 0.639 RESID 329 (R): H 8.255 8.255 8.099 0.156 RESID 330 (K): N 119.711 119.711 120.844 -1.133 RESID 330 (K): HA 4.013 4.013 4.050 -0.037 RESID 330 (K): C 178.976 178.976 178.511 0.465 RESID 330 (K): CA 59.849 59.849 59.590 0.259 RESID 330 (K): CB 32.230 32.230 32.456 -0.227 RESID 330 (K): H 8.070 8.070 8.112 -0.042 RESID 331 (A): N 122.193 122.193 121.831 0.362 RESID 331 (A): HA 4.125 4.125 4.253 -0.128 RESID 331 (A): C 179.282 179.282 179.830 -0.548 RESID 331 (A): CA 54.961 54.961 55.108 -0.147 RESID 331 (A): CB 17.874 17.874 18.330 -0.456 RESID 331 (A): H 8.157 8.157 8.162 -0.005 RESID 332 (E): N 117.825 117.825 118.839 -1.014 RESID 332 (E): HA 3.579 3.579 4.333 -0.754 RESID 332 (E): C 178.110 178.110 179.211 -1.101 RESID 332 (E): CA 59.676 59.676 60.229 -0.553 RESID 332 (E): CB 28.755 28.755 29.902 -1.147 RESID 332 (E): H 8.327 8.327 8.685 -0.358 RESID 333 (K): N 117.578 117.578 117.878 -0.300 RESID 333 (K): HA 4.062 4.062 4.364 -0.302 RESID 333 (K): C 179.622 179.622 179.191 0.431 RESID 333 (K): CA 58.316 58.316 58.926 -0.610 RESID 333 (K): CB 31.671 31.671 32.443 -0.772 RESID 333 (K): H 7.729 7.729 8.098 -0.369 RESID 334 (E): N 120.301 120.301 120.760 -0.459 RESID 334 (E): HA 4.135 4.135 3.931 0.204 RESID 334 (E): C 179.078 179.078 178.735 0.343 RESID 334 (E): CA 58.874 58.874 58.741 0.133 RESID 334 (E): CB 28.957 28.957 29.576 -0.619 RESID 334 (E): H 7.926 7.926 8.192 -0.266 RESID 335 (L): N 120.877 120.877 123.364 -2.487 RESID 335 (L): HA 3.969 3.969 4.081 -0.112 RESID 335 (L): C 179.061 179.061 178.297 0.764 RESID 335 (L): CA 57.901 57.901 57.030 0.871 RESID 335 (L): CB 41.515 41.515 40.740 0.775 RESID 335 (L): H 8.181 8.181 8.391 -0.210 RESID 336 (E): N 117.199 117.199 117.706 -0.507 RESID 336 (E): HA 3.984 3.984 3.737 0.247 RESID 336 (E): C 178.263 178.263 178.840 -0.577 RESID 336 (E): CA 58.625 58.625 59.046 -0.421 RESID 336 (E): CB 29.368 29.368 28.791 0.577 RESID 336 (E): H 8.139 8.139 7.963 0.176 RESID 337 (S): N 112.635 112.635 114.817 -2.182 RESID 337 (S): HA 4.334 4.334 4.176 0.158 RESID 337 (S): C 174.747 174.747 176.832 -2.085 RESID 337 (S): CA 59.888 59.888 60.842 -0.954 RESID 337 (S): CB 63.634 63.634 63.203 0.431 RESID 337 (S): H 7.787 7.787 7.523 0.264 RESID 338 (H): N 118.553 118.553 121.217 -2.664 RESID 338 (H): HA 4.754 4.754 4.055 0.699 RESID 338 (H): C 174.730 174.730 177.593 -2.863 RESID 338 (H): CA 55.223 55.223 59.133 -3.910 RESID 338 (H): CB 28.533 28.533 29.636 -1.103 RESID 338 (H): H 7.829 7.829 8.313 -0.484 RESID 339 (S): N 115.449 115.449 115.933 -0.484 RESID 339 (S): HA 4.341 4.341 3.378 0.963 RESID 339 (S): C 175.087 175.087 175.712 -0.625 RESID 339 (S): CA 60.223 60.223 61.360 -1.137 RESID 339 (S): CB 63.446 63.446 62.727 0.719 RESID 339 (S): H 7.968 7.968 8.380 -0.411 RESID 340 (S): N 115.492 115.492 115.799 -0.307 RESID 340 (S): HA 4.422 4.422 4.362 0.060 RESID 340 (S): C 174.509 174.509 175.069 -0.560 RESID 340 (S): CA 59.193 59.193 60.498 -1.305 RESID 340 (S): CB 63.502 63.502 62.755 0.747 RESID 340 (S): H 8.130 8.130 7.585 0.545 RESID 341 (W): N 121.143 121.143 120.594 0.549 RESID 341 (W): HA 4.598 4.598 4.532 0.066 RESID 341 (W): C 175.444 175.444 176.552 -1.108 RESID 341 (W): CA 57.187 57.187 58.856 -1.669 RESID 341 (W): CB 29.442 29.442 29.593 -0.151 RESID 341 (W): H 7.940 7.940 8.068 -0.128 RESID 342 (Y): N 118.917 118.917 115.132 3.785 RESID 342 (Y): HA 4.574 4.574 4.858 -0.284 RESID 342 (Y): C 174.577 174.577 174.777 -0.200 RESID 342 (Y): CA 57.251 57.251 54.619 2.632 RESID 342 (Y): CB 39.425 39.425 38.255 1.170 RESID 342 (Y): H 7.495 7.495 6.886 0.609 RESID 343 (A): N 125.090 125.090 122.408 2.682 RESID 343 (A): HA 4.552 4.552 4.785 -0.233 RESID 343 (A): CA 51.139 51.139 50.093 1.046 RESID 343 (A): CB 17.985 17.985 18.474 -0.489 RESID 343 (A): H 7.923 7.923 8.617 -0.694 RESID 344 (P): HA 4.296 4.296 4.384 -0.088 RESID 344 (P): C 178.280 178.280 177.929 0.351 RESID 344 (P): CA 65.382 65.382 64.961 0.421 RESID 344 (P): CB 31.493 31.493 31.562 -0.069 RESID 345 (E): N 117.313 117.313 119.101 -1.788 RESID 345 (E): HA 4.111 4.111 4.160 -0.049 RESID 345 (E): C 178.144 178.144 178.554 -0.410 RESID 345 (E): CA 59.592 59.592 59.204 0.388 RESID 345 (E): CB 28.923 28.923 28.573 0.350 RESID 345 (E): H 8.810 8.810 8.855 -0.045 RESID 346 (A): N 121.742 121.742 122.266 -0.524 RESID 346 (A): HA 4.152 4.152 4.199 -0.047 RESID 346 (A): C 179.384 179.384 179.433 -0.049 RESID 346 (A): CA 54.977 54.977 54.971 0.006 RESID 346 (A): CB 18.480 18.480 18.236 0.243 RESID 346 (A): H 7.854 7.854 8.059 -0.205 RESID 347 (L): N 118.053 118.053 121.049 -2.996 RESID 347 (L): HA 3.829 3.829 4.324 -0.495 RESID 347 (L): C 178.654 178.654 178.663 -0.009 RESID 347 (L): CA 58.166 58.166 58.164 0.002 RESID 347 (L): CB 41.714 41.714 42.006 -0.292 RESID 347 (L): H 7.731 7.731 8.163 -0.432 RESID 348 (Q): N 118.359 118.359 119.077 -0.718 RESID 348 (Q): HA 4.026 4.026 3.975 0.051 RESID 348 (Q): C 178.586 178.586 178.246 0.340 RESID 348 (Q): CA 59.631 59.631 59.622 0.009 RESID 348 (Q): CB 28.347 28.347 28.602 -0.255 RESID 348 (Q): H 8.070 8.070 8.533 -0.463 RESID 349 (K): N 118.713 118.713 120.512 -1.799 RESID 349 (K): HA 4.130 4.130 4.009 0.121 RESID 349 (K): C 178.331 178.331 178.446 -0.115 RESID 349 (K): CA 59.113 59.113 59.688 -0.575 RESID 349 (K): CB 31.832 31.832 32.296 -0.464 RESID 349 (K): H 7.892 7.892 8.094 -0.202 RESID 350 (W): N 120.914 120.914 122.133 -1.219 RESID 350 (W): HA 4.265 4.265 4.314 -0.049 RESID 350 (W): C 179.095 179.095 178.459 0.636 RESID 350 (W): CA 61.446 61.446 61.049 0.397 RESID 350 (W): CB 29.068 29.068 29.378 -0.310 RESID 350 (W): H 8.231 8.231 8.591 -0.360 RESID 351 (L): N 120.893 120.893 120.749 0.144 RESID 351 (L): HA 4.191 4.191 3.475 0.716 RESID 351 (L): C 178.484 178.484 179.287 -0.803 RESID 351 (L): CA 57.888 57.888 56.833 1.055 RESID 351 (L): CB 41.629 41.629 40.553 1.076 RESID 351 (L): H 8.763 8.763 8.967 -0.204 RESID 352 (Q): N 116.806 116.806 119.527 -2.721 RESID 352 (Q): HA 4.035 4.035 4.172 -0.137 RESID 352 (Q): C 178.603 178.603 178.674 -0.071 RESID 352 (Q): CA 59.397 59.397 58.366 1.031 RESID 352 (Q): CB 28.288 28.288 28.293 -0.005 RESID 352 (Q): H 8.027 8.027 8.217 -0.190 RESID 353 (L): N 120.958 120.958 120.023 0.935 RESID 353 (L): HA 4.118 4.118 4.107 0.011 RESID 353 (L): C 178.654 178.654 179.087 -0.433 RESID 353 (L): CA 58.294 58.294 58.331 -0.038 RESID 353 (L): CB 42.009 42.009 41.005 1.004 RESID 353 (L): H 8.329 8.329 8.680 -0.351 RESID 354 (T): N 111.769 111.769 113.521 -1.752 RESID 354 (T): HA 3.629 3.629 3.869 -0.240 RESID 354 (T): C 176.038 176.038 176.413 -0.375 RESID 354 (T): CA 66.424 66.424 67.149 -0.725 RESID 354 (T): CB 68.479 68.479 68.249 0.230 RESID 354 (T): H 8.176 8.176 8.450 -0.274 RESID 355 (H): N 118.801 118.801 121.984 -3.183 RESID 355 (H): HA 4.431 4.431 4.153 0.278 RESID 355 (H): C 178.586 178.586 176.982 1.604 RESID 355 (H): CA 59.087 59.087 60.195 -1.108 RESID 355 (H): CB 27.969 27.969 30.122 -2.153 RESID 355 (H): H 8.091 8.091 8.451 -0.360 RESID 356 (E): N 119.019 119.019 119.729 -0.710 RESID 356 (E): HA 3.984 3.984 3.752 0.232 RESID 356 (E): C 179.129 179.129 178.995 0.134 RESID 356 (E): CA 59.448 59.448 59.459 -0.011 RESID 356 (E): CB 28.901 28.901 29.569 -0.668 RESID 356 (E): H 8.050 8.050 8.423 -0.373 RESID 357 (V): N 119.455 119.455 119.390 0.065 RESID 357 (V): HA 3.591 3.591 3.737 -0.146 RESID 357 (V): C 177.516 177.516 177.952 -0.436 RESID 357 (V): CA 66.685 66.685 66.015 0.670 RESID 357 (V): CB 31.526 31.526 31.108 0.418 RESID 357 (V): H 8.196 8.196 8.111 0.085 RESID 358 (E): N 119.514 119.514 121.430 -1.916 RESID 358 (E): HA 4.106 4.106 4.138 -0.032 RESID 358 (E): C 178.263 178.263 178.880 -0.617 RESID 358 (E): CA 59.453 59.453 60.130 -0.677 RESID 358 (E): CB 29.347 29.347 29.627 -0.280 RESID 358 (E): H 8.002 8.002 8.169 -0.167 RESID 359 (V): N 118.478 118.478 119.483 -1.005 RESID 359 (V): HA 3.694 3.694 3.417 0.277 RESID 359 (V): C 177.040 177.040 178.404 -1.364 RESID 359 (V): CA 66.626 66.626 66.067 0.559 RESID 359 (V): CB 31.684 31.684 31.283 0.401 RESID 359 (V): H 8.071 8.071 8.256 -0.185 RESID 360 (Q): N 119.545 119.545 119.534 0.011 RESID 360 (Q): HA 4.205 4.205 4.018 0.187 RESID 360 (Q): C 178.331 178.331 178.429 -0.098 RESID 360 (Q): CA 58.545 58.545 58.477 0.068 RESID 360 (Q): CB 28.031 28.031 28.138 -0.107 RESID 360 (Q): H 8.042 8.042 8.134 -0.092 RESID 361 (Y): N 120.168 120.168 120.285 -0.117 RESID 361 (Y): HA 4.145 4.145 4.107 0.038 RESID 361 (Y): C 177.176 177.176 177.734 -0.558 RESID 361 (Y): CA 61.552 61.552 60.350 1.202 RESID 361 (Y): CB 38.384 38.384 37.027 1.357 RESID 361 (Y): H 8.710 8.710 8.522 0.188 RESID 362 (Y): N 118.639 118.639 121.101 -2.462 RESID 362 (Y): HA 4.028 4.028 3.898 0.130 RESID 362 (Y): C 177.686 177.686 177.544 0.142 RESID 362 (Y): CA 61.787 61.787 61.716 0.071 RESID 362 (Y): CB 37.755 37.755 38.223 -0.468 RESID 362 (Y): H 8.433 8.433 7.577 0.856 RESID 363 (N): N 117.878 117.878 117.793 0.085 RESID 363 (N): HA 4.398 4.398 4.154 0.244 RESID 363 (N): C 177.940 177.940 177.828 0.112 RESID 363 (N): CA 56.601 56.601 56.602 -0.001 RESID 363 (N): CB 38.384 38.384 38.612 -0.228 RESID 363 (N): H 8.311 8.311 8.081 0.230 RESID 364 (I): N 121.461 121.461 121.080 0.381 RESID 364 (I): HA 3.774 3.774 3.696 0.078 RESID 364 (I): C 178.212 178.212 177.756 0.456 RESID 364 (I): CA 64.769 64.769 65.838 -1.069 RESID 364 (I): CB 37.884 37.884 37.965 -0.081 RESID 364 (I): H 8.189 8.189 8.738 -0.549 RESID 365 (K): N 120.817 120.817 119.425 1.392 RESID 365 (K): HA 3.913 3.913 4.013 -0.100 RESID 365 (K): C 179.401 179.401 178.942 0.459 RESID 365 (K): CA 59.156 59.156 59.455 -0.299 RESID 365 (K): CB 31.694 31.694 31.833 -0.139 RESID 365 (K): H 8.100 8.100 8.432 -0.332 RESID 366 (K): N 120.285 120.285 120.598 -0.313 RESID 366 (K): HA 3.956 3.956 3.836 0.120 RESID 366 (K): CA 59.319 59.319 59.208 0.111 RESID 366 (K): CB 32.315 32.315 31.560 0.755 RESID 366 (K): H 8.317 8.317 8.053 0.264 RESID 367 (Q): HA 4.130 4.130 3.905 0.225 RESID 367 (Q): C 178.586 178.586 178.119 0.467 RESID 367 (Q): CA 58.629 58.629 59.330 -0.701 RESID 367 (Q): CB 28.663 28.663 28.644 0.019 RESID 368 (N): N 117.903 117.903 118.891 -0.988 RESID 368 (N): HA 4.523 4.523 4.376 0.147 RESID 368 (N): C 177.125 177.125 177.671 -0.546 RESID 368 (N): CA 55.845 55.845 56.155 -0.310 RESID 368 (N): CB 38.525 38.525 37.849 0.676 RESID 368 (N): H 8.286 8.286 8.521 -0.235 RESID 369 (A): N 123.422 123.422 123.657 -0.235 RESID 369 (A): HA 4.174 4.174 4.400 -0.226 RESID 369 (A): C 179.690 179.690 179.990 -0.300 RESID 369 (A): CA 55.001 55.001 55.003 -0.002 RESID 369 (A): CB 18.062 18.062 18.398 -0.336 RESID 369 (A): H 8.127 8.127 8.625 -0.498 RESID 370 (E): N 117.752 117.752 118.183 -0.431 RESID 370 (E): HA 4.035 4.035 3.958 0.077 RESID 370 (E): C 178.535 178.535 178.900 -0.365 RESID 370 (E): CA 59.314 59.314 59.381 -0.067 RESID 370 (E): CB 29.254 29.254 29.492 -0.238 RESID 370 (E): H 8.267 8.267 8.177 0.090 RESID 371 (K): N 118.542 118.542 120.993 -2.451 RESID 371 (K): HA 4.094 4.094 3.917 0.177 RESID 371 (K): C 178.246 178.246 178.767 -0.521 RESID 371 (K): CA 59.319 59.319 59.597 -0.278 RESID 371 (K): CB 32.321 32.321 32.370 -0.049 RESID 371 (K): H 7.961 7.961 8.107 -0.146 RESID 372 (Q): N 116.974 116.974 118.984 -2.010 RESID 372 (Q): HA 4.078 4.078 3.962 0.116 RESID 372 (Q): C 178.314 178.314 178.690 -0.376 RESID 372 (Q): CA 58.522 58.522 58.994 -0.472 RESID 372 (Q): CB 28.409 28.409 28.719 -0.310 RESID 372 (Q): H 7.913 7.913 8.497 -0.584 RESID 373 (L): N 120.206 120.206 119.775 0.431 RESID 373 (L): HA 4.135 4.135 3.919 0.216 RESID 373 (L): C 178.569 178.569 179.308 -0.739 RESID 373 (L): CA 57.501 57.501 57.762 -0.261 RESID 373 (L): CB 41.795 41.795 41.594 0.201 RESID 373 (L): H 7.940 7.940 8.475 -0.535 RESID 374 (L): N 119.726 119.726 119.747 -0.021 RESID 374 (L): HA 4.085 4.085 4.067 0.018 RESID 374 (L): C 179.197 179.197 178.489 0.708 RESID 374 (L): CA 57.659 57.659 57.875 -0.216 RESID 374 (L): CB 41.743 41.743 41.722 0.021 RESID 374 (L): H 7.912 7.912 8.012 -0.100 RESID 375 (V): N 118.393 118.393 119.520 -1.127 RESID 375 (V): HA 3.840 3.840 3.656 0.184 RESID 375 (V): C 178.331 178.331 177.309 1.022 RESID 375 (V): CA 65.312 65.312 66.040 -0.728 RESID 375 (V): CB 31.917 31.917 31.605 0.312 RESID 375 (V): H 7.951 7.951 8.516 -0.565 RESID 376 (A): N 123.662 123.662 121.457 2.205 RESID 376 (A): HA 4.227 4.227 4.096 0.131 RESID 376 (A): C 179.605 179.605 179.109 0.496 RESID 376 (A): CA 54.242 54.242 55.170 -0.928 RESID 376 (A): CB 18.281 18.281 18.248 0.033 RESID 376 (A): H 7.987 7.987 8.444 -0.457 RESID 377 (K): N 119.027 119.027 119.808 -0.781 RESID 377 (K): HA 4.144 4.144 3.946 0.198 RESID 377 (K): C 178.314 178.314 178.718 -0.404 RESID 377 (K): CA 58.634 58.634 59.817 -1.183 RESID 377 (K): CB 32.704 32.704 32.340 0.363 RESID 377 (K): H 8.257 8.257 8.022 0.235 RESID 378 (E): N 119.232 119.232 118.225 1.007 RESID 378 (E): HA 4.139 4.139 4.009 0.130 RESID 378 (E): C 178.637 178.637 179.202 -0.565 RESID 378 (E): CA 58.573 58.573 59.325 -0.752 RESID 378 (E): CB 29.501 29.501 29.239 0.262 RESID 378 (E): H 8.303 8.303 8.128 0.175 RESID 379 (G): N 107.435 107.435 107.223 0.212 RESID 379 (G): C 175.189 175.189 175.936 -0.747 RESID 379 (G): CA 46.390 46.390 46.917 -0.527 RESID 379 (G): H 8.283 8.283 8.337 -0.054 RESID 380 (A): N 123.157 123.157 125.354 -2.197 RESID 380 (A): HA 4.225 4.225 4.521 -0.296 RESID 380 (A): C 179.197 179.197 179.443 -0.246 RESID 380 (A): CA 54.058 54.058 54.581 -0.523 RESID 380 (A): CB 18.530 18.530 18.712 -0.182 RESID 380 (A): H 8.035 8.035 8.334 -0.299 RESID 381 (E): N 117.199 117.199 117.011 0.188 RESID 381 (E): HA 4.176 4.176 4.134 0.042 RESID 381 (E): C 177.821 177.821 178.311 -0.490 RESID 381 (E): CA 58.066 58.066 58.265 -0.199 RESID 381 (E): CB 29.613 29.613 29.414 0.199 RESID 381 (E): H 8.147 8.147 8.027 0.120 RESID 382 (K): N 118.829 118.829 120.195 -1.366 RESID 382 (K): HA 4.192 4.192 4.132 0.060 RESID 382 (K): C 177.686 177.686 177.636 0.050 RESID 382 (K): CA 58.066 58.066 58.682 -0.616 RESID 382 (K): CB 32.605 32.605 33.229 -0.624 RESID 382 (K): H 7.910 7.910 7.848 0.062 RESID 383 (I): N 117.650 117.650 116.485 1.165 RESID 383 (I): HA 4.087 4.087 4.061 0.026 RESID 383 (I): C 176.616 176.616 176.127 0.489 RESID 383 (I): CA 62.106 62.106 62.725 -0.619 RESID 383 (I): CB 38.325 38.325 39.456 -1.131 RESID 383 (I): H 7.627 7.627 8.419 -0.792 RESID 384 (K): N 122.040 122.040 115.661 6.379 RESID 384 (K): HA 4.263 4.263 4.536 -0.273 RESID 384 (K): C 176.565 176.565 174.520 2.045 RESID 384 (K): CA 56.919 56.919 55.509 1.410 RESID 384 (K): CB 32.800 32.800 34.049 -1.249 RESID 384 (K): H 7.880 7.880 7.771 0.109 RESID 385 (K): N 120.437 120.437 120.431 0.006 RESID 385 (K): HA 4.334 4.334 4.471 -0.137 RESID 385 (K): C 176.106 176.106 176.526 -0.420 RESID 385 (K): CA 56.351 56.351 55.253 1.098 RESID 385 (K): CB 33.068 33.068 33.439 -0.371 RESID 385 (K): H 7.927 7.927 8.385 -0.458 RESID 386 (K): N 122.228 122.228 120.223 2.005 RESID 386 (K): HA 4.327 4.327 4.670 -0.343 RESID 386 (K): C 175.325 175.325 175.476 -0.151 RESID 386 (K): CA 56.646 56.646 55.344 1.302 RESID 386 (K): CB 33.002 33.002 34.558 -1.556 RESID 386 (K): H 8.085 8.085 8.516 -0.431 N HA C CA CB H RESID -3 (H): ----- 0.412 -1.218 -2.119 -0.382 ----- RESID -2 (M): 1.903 -0.179 0.833 0.926 0.930 0.373 RESID -1 (A): -2.893 -0.079 1.233 0.847 1.206 -0.365 RESID 313 (R): 0.160 -0.078 -0.925 0.125 -0.604 -0.129 RESID 314 (Q): 1.322 -0.134 0.094 0.497 1.478 -0.414 RESID 315 (K): 0.235 0.099 -0.505 0.515 2.469 -0.250 RESID 316 (Y): 1.465 -0.169 -0.379 0.322 1.929 0.610 RESID 317 (A): 1.171 0.532 -0.132 -1.024 0.766 1.002 RESID 318 (E): 1.123 0.090 -0.617 0.334 0.303 0.493 RESID 319 (E): -1.615 0.064 -0.306 0.065 -0.184 0.548 RESID 320 (E): 0.513 -0.008 -0.961 0.057 -0.070 -0.125 RESID 321 (L): 1.009 0.103 0.294 -0.575 0.819 -0.415 RESID 322 (E): -0.631 0.155 -0.055 -0.061 -0.519 -0.047 RESID 323 (Q): -0.374 0.021 0.296 0.559 -0.233 -0.249 RESID 324 (V): 0.285 -0.123 -0.364 1.516 0.036 -0.413 RESID 325 (R): -2.430 -0.066 0.427 0.662 0.093 0.133 RESID 326 (E): -0.549 0.001 -0.303 0.094 -0.076 -0.027 RESID 327 (A): 0.236 0.104 1.191 0.105 -1.151 -0.441 RESID 328 (L): -0.366 -0.011 0.640 -0.064 -0.299 0.176 RESID 329 (R): 0.814 -0.309 0.490 1.167 0.639 0.156 RESID 330 (K): -1.133 -0.037 0.465 0.259 -0.227 -0.042 RESID 331 (A): 0.362 -0.128 -0.548 -0.147 -0.456 -0.005 RESID 332 (E): -1.014 -0.754 -1.101 -0.553 -1.147 -0.358 RESID 333 (K): -0.300 -0.302 0.431 -0.610 -0.772 -0.369 RESID 334 (E): -0.459 0.204 0.343 0.133 -0.619 -0.266 RESID 335 (L): -2.487 -0.112 0.764 0.871 0.775 -0.210 RESID 336 (E): -0.507 0.247 -0.577 -0.421 0.577 0.176 RESID 337 (S): -2.182 0.158 -2.085 -0.954 0.431 0.264 RESID 338 (H): -2.664 0.699 -2.863 -3.910 -1.103 -0.484 RESID 339 (S): -0.484 0.963 -0.625 -1.137 0.719 -0.411 RESID 340 (S): -0.307 0.060 -0.560 -1.305 0.747 0.545 RESID 341 (W): 0.549 0.066 -1.108 -1.669 -0.151 -0.128 RESID 342 (Y): 3.785 -0.284 -0.200 2.632 1.170 0.609 RESID 343 (A): 2.682 -0.233 ----- 1.046 -0.489 -0.694 RESID 344 (P): ----- -0.088 0.351 0.421 -0.069 ----- RESID 345 (E): -1.788 -0.049 -0.410 0.388 0.350 -0.045 RESID 346 (A): -0.524 -0.047 -0.049 0.006 0.243 -0.205 RESID 347 (L): -2.996 -0.495 -0.009 0.002 -0.292 -0.432 RESID 348 (Q): -0.718 0.051 0.340 0.009 -0.255 -0.463 RESID 349 (K): -1.799 0.121 -0.115 -0.575 -0.464 -0.202 RESID 350 (W): -1.219 -0.049 0.636 0.397 -0.310 -0.360 RESID 351 (L): 0.144 0.716 -0.803 1.055 1.076 -0.204 RESID 352 (Q): -2.721 -0.137 -0.071 1.031 -0.005 -0.190 RESID 353 (L): 0.935 0.011 -0.433 -0.038 1.004 -0.351 RESID 354 (T): -1.752 -0.240 -0.375 -0.725 0.230 -0.274 RESID 355 (H): -3.183 0.278 1.604 -1.108 -2.153 -0.360 RESID 356 (E): -0.710 0.232 0.134 -0.011 -0.668 -0.373 RESID 357 (V): 0.065 -0.146 -0.436 0.670 0.418 0.085 RESID 358 (E): -1.916 -0.032 -0.617 -0.677 -0.280 -0.167 RESID 359 (V): -1.005 0.277 -1.364 0.559 0.401 -0.185 RESID 360 (Q): 0.011 0.187 -0.098 0.068 -0.107 -0.092 RESID 361 (Y): -0.117 0.038 -0.558 1.202 1.357 0.188 RESID 362 (Y): -2.462 0.130 0.142 0.071 -0.468 0.856 RESID 363 (N): 0.085 0.244 0.112 -0.001 -0.228 0.230 RESID 364 (I): 0.381 0.078 0.456 -1.069 -0.081 -0.549 RESID 365 (K): 1.392 -0.100 0.459 -0.299 -0.139 -0.332 RESID 366 (K): -0.313 0.120 ----- 0.111 0.755 0.264 RESID 367 (Q): ----- 0.225 0.467 -0.701 0.019 ----- RESID 368 (N): -0.988 0.147 -0.546 -0.310 0.676 -0.235 RESID 369 (A): -0.235 -0.226 -0.300 -0.002 -0.336 -0.498 RESID 370 (E): -0.431 0.077 -0.365 -0.067 -0.238 0.090 RESID 371 (K): -2.451 0.177 -0.521 -0.278 -0.049 -0.146 RESID 372 (Q): -2.010 0.116 -0.376 -0.472 -0.310 -0.584 RESID 373 (L): 0.431 0.216 -0.739 -0.261 0.201 -0.535 RESID 374 (L): -0.021 0.018 0.708 -0.216 0.021 -0.100 RESID 375 (V): -1.127 0.184 1.022 -0.728 0.312 -0.565 RESID 376 (A): 2.205 0.131 0.496 -0.928 0.033 -0.457 RESID 377 (K): -0.781 0.198 -0.404 -1.183 0.363 0.235 RESID 378 (E): 1.007 0.130 -0.565 -0.752 0.262 0.175 RESID 379 (G): 0.212 ----- -0.747 -0.527 ----- -0.054 RESID 380 (A): -2.197 -0.296 -0.246 -0.523 -0.182 -0.299 RESID 381 (E): 0.188 0.042 -0.490 -0.199 0.199 0.120 RESID 382 (K): -1.366 0.060 0.050 -0.616 -0.624 0.062 RESID 383 (I): 1.165 0.026 0.489 -0.619 -1.131 -0.792 RESID 384 (K): 6.379 -0.273 2.045 1.410 -1.249 0.109 RESID 385 (K): 0.006 -0.137 -0.420 1.098 -0.371 -0.458 RESID 386 (K): 2.005 -0.343 -0.151 1.302 -1.556 -0.431 DATA CS_STAT_INFO N RMS: 1.636 ppm Count: 74 Average Difference: 0.284 +/- 1.622 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 79 Average Difference: -0.038 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 75 Average Difference: 0.128 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 78 Average Difference: 0.062 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.756 ppm Count: 77 Average Difference: -0.041 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 74 Average Difference: 0.112 +/- 0.361 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.654 -0.133 RESID -4 (S): CA 58.261 58.261 57.663 0.598 RESID -4 (S): CB 64.002 64.002 63.278 0.724 RESID -3 (H): HA 4.717 4.717 4.558 0.159 RESID -3 (H): C 174.662 174.662 174.964 -0.302 RESID -3 (H): CA 56.091 56.091 55.869 0.222 RESID -3 (H): CB 29.675 29.675 30.232 -0.557 RESID -2 (M): N 121.235 121.235 119.382 1.853 RESID -2 (M): HA 4.462 4.462 4.513 -0.051 RESID -2 (M): C 175.834 175.834 174.979 0.855 RESID -2 (M): CA 55.717 55.717 55.641 0.076 RESID -2 (M): CB 32.983 32.983 31.012 1.971 RESID -2 (M): H 8.348 8.348 7.790 0.558 RESID -1 (A): N 124.911 124.911 130.312 -5.401 RESID -1 (A): HA 4.361 4.361 4.745 -0.384 RESID -1 (A): C 177.770 177.770 176.260 1.510 RESID -1 (A): CA 52.906 52.906 51.915 0.991 RESID -1 (A): CB 19.137 19.137 19.871 -0.734 RESID -1 (A): H 8.329 8.329 8.214 0.115 RESID 313 (R): N 121.917 121.917 121.257 0.660 RESID 313 (R): HA 4.314 4.314 4.491 -0.177 RESID 313 (R): C 176.819 176.819 177.399 -0.580 RESID 313 (R): CA 57.182 57.182 56.536 0.646 RESID 313 (R): CB 30.431 30.431 31.172 -0.741 RESID 313 (R): H 8.258 8.258 8.236 0.022 RESID 314 (Q): N 119.974 119.974 119.570 0.404 RESID 314 (Q): HA 4.248 4.248 3.869 0.379 RESID 314 (Q): C 176.361 176.361 175.826 0.535 RESID 314 (Q): CA 57.197 57.197 55.971 1.226 RESID 314 (Q): CB 29.056 29.056 27.404 1.652 RESID 314 (Q): H 8.187 8.187 8.537 -0.350 RESID 315 (K): N 120.673 120.673 118.945 1.728 RESID 315 (K): HA 4.212 4.212 4.191 0.021 RESID 315 (K): C 177.006 177.006 176.857 0.149 RESID 315 (K): CA 57.392 57.392 58.136 -0.744 RESID 315 (K): CB 32.865 32.865 30.989 1.875 RESID 315 (K): H 8.038 8.038 8.149 -0.111 RESID 316 (Y): N 119.387 119.387 116.661 2.726 RESID 316 (Y): HA 4.561 4.561 4.611 -0.050 RESID 316 (Y): C 176.683 176.683 176.899 -0.216 RESID 316 (Y): CA 58.656 58.656 57.356 1.300 RESID 316 (Y): CB 38.555 38.555 36.920 1.635 RESID 316 (Y): H 8.015 8.015 7.227 0.788 RESID 317 (A): N 123.397 123.397 123.424 -0.027 RESID 317 (A): HA 4.270 4.270 3.882 0.388 RESID 317 (A): C 179.078 179.078 179.240 -0.162 RESID 317 (A): CA 54.082 54.082 55.647 -1.565 RESID 317 (A): CB 18.580 18.580 18.020 0.559 RESID 317 (A): H 8.289 8.289 7.519 0.770 RESID 318 (E): N 118.248 118.248 117.540 0.708 RESID 318 (E): HA 4.045 4.045 3.935 0.110 RESID 318 (E): C 178.246 178.246 178.862 -0.616 RESID 318 (E): CA 59.704 59.704 59.532 0.172 RESID 318 (E): CB 29.362 29.362 28.391 0.971 RESID 318 (E): H 8.518 8.518 8.898 -0.380 RESID 319 (E): N 119.028 119.028 120.747 -1.719 RESID 319 (E): HA 4.146 4.146 4.059 0.087 RESID 319 (E): C 178.908 178.908 179.154 -0.246 RESID 319 (E): CA 59.230 59.230 59.514 -0.284 RESID 319 (E): CB 29.337 29.337 29.445 -0.108 RESID 319 (E): H 8.294 8.294 7.572 0.722 RESID 320 (E): N 119.863 119.863 119.308 0.555 RESID 320 (E): HA 4.114 4.114 4.130 -0.016 RESID 320 (E): C 178.467 178.467 179.430 -0.963 RESID 320 (E): CA 59.230 59.230 59.374 -0.144 RESID 320 (E): CB 29.334 29.334 29.814 -0.480 RESID 320 (E): H 8.129 8.129 8.562 -0.433 RESID 321 (L): N 119.201 119.201 118.895 0.306 RESID 321 (L): HA 4.180 4.180 4.054 0.126 RESID 321 (L): C 179.401 179.401 178.697 0.704 RESID 321 (L): CA 57.849 57.849 58.724 -0.875 RESID 321 (L): CB 41.682 41.682 40.977 0.705 RESID 321 (L): H 8.046 8.046 8.574 -0.528 RESID 322 (E): N 118.917 118.917 119.628 -0.711 RESID 322 (E): HA 4.127 4.127 3.950 0.177 RESID 322 (E): C 178.942 178.942 179.023 -0.081 RESID 322 (E): CA 59.319 59.319 59.450 -0.131 RESID 322 (E): CB 28.763 28.763 29.554 -0.791 RESID 322 (E): H 8.076 8.076 8.150 -0.074 RESID 323 (Q): N 118.136 118.136 119.313 -1.177 RESID 323 (Q): HA 4.131 4.131 4.080 0.051 RESID 323 (Q): C 179.146 179.146 178.726 0.420 RESID 323 (Q): CA 59.052 59.052 58.803 0.249 RESID 323 (Q): CB 28.290 28.290 28.977 -0.687 RESID 323 (Q): H 7.837 7.837 8.255 -0.418 RESID 324 (V): N 121.469 121.469 120.417 1.052 RESID 324 (V): HA 3.694 3.694 3.787 -0.093 RESID 324 (V): C 177.431 177.431 177.331 0.100 RESID 324 (V): CA 66.456 66.456 65.037 1.419 RESID 324 (V): CB 31.540 31.540 31.467 0.073 RESID 324 (V): H 8.019 8.019 8.440 -0.421 RESID 325 (R): N 119.067 119.067 120.790 -1.723 RESID 325 (R): HA 3.869 3.869 3.910 -0.041 RESID 325 (R): C 178.908 178.908 178.066 0.842 RESID 325 (R): CA 60.402 60.402 60.271 0.131 RESID 325 (R): CB 30.135 30.135 30.103 0.032 RESID 325 (R): H 8.382 8.382 8.273 0.109 RESID 326 (E): N 117.907 117.907 118.579 -0.672 RESID 326 (E): HA 4.167 4.167 4.156 0.011 RESID 326 (E): C 178.620 178.620 178.934 -0.314 RESID 326 (E): CA 59.052 59.052 58.908 0.144 RESID 326 (E): CB 29.176 29.176 29.223 -0.047 RESID 326 (E): H 8.086 8.086 8.123 -0.037 RESID 327 (A): N 123.254 123.254 123.014 0.240 RESID 327 (A): HA 4.164 4.164 4.051 0.113 RESID 327 (A): C 180.845 180.845 179.636 1.209 RESID 327 (A): CA 55.352 55.352 55.288 0.064 RESID 327 (A): CB 17.593 17.593 18.733 -1.140 RESID 327 (A): H 8.012 8.012 8.455 -0.443 RESID 328 (L): N 119.188 119.188 119.265 -0.077 RESID 328 (L): HA 4.194 4.194 4.239 -0.045 RESID 328 (L): C 179.537 179.537 178.945 0.592 RESID 328 (L): CA 57.927 57.927 57.855 0.071 RESID 328 (L): CB 41.590 41.590 41.935 -0.345 RESID 328 (L): H 8.547 8.547 8.410 0.137 RESID 329 (R): N 120.052 120.052 119.344 0.708 RESID 329 (R): HA 4.197 4.197 4.434 -0.237 RESID 329 (R): C 179.435 179.435 178.875 0.560 RESID 329 (R): CA 59.445 59.445 57.977 1.468 RESID 329 (R): CB 30.075 30.075 29.390 0.685 RESID 329 (R): H 8.255 8.255 8.163 0.092 RESID 330 (K): N 119.711 119.711 121.222 -1.511 RESID 330 (K): HA 4.013 4.013 4.044 -0.031 RESID 330 (K): C 178.976 178.976 178.459 0.517 RESID 330 (K): CA 59.849 59.849 59.702 0.147 RESID 330 (K): CB 32.230 32.230 32.421 -0.191 RESID 330 (K): H 8.070 8.070 8.121 -0.051 RESID 331 (A): N 122.193 122.193 121.565 0.628 RESID 331 (A): HA 4.125 4.125 4.201 -0.076 RESID 331 (A): C 179.282 179.282 179.764 -0.482 RESID 331 (A): CA 54.961 54.961 55.153 -0.192 RESID 331 (A): CB 17.874 17.874 18.294 -0.420 RESID 331 (A): H 8.157 8.157 8.210 -0.053 RESID 332 (E): N 117.825 117.825 118.877 -1.052 RESID 332 (E): HA 3.579 3.579 4.347 -0.768 RESID 332 (E): C 178.110 178.110 178.871 -0.761 RESID 332 (E): CA 59.676 59.676 60.043 -0.367 RESID 332 (E): CB 28.755 28.755 29.773 -1.018 RESID 332 (E): H 8.327 8.327 8.428 -0.101 RESID 333 (K): N 117.578 117.578 119.915 -2.337 RESID 333 (K): HA 4.062 4.062 4.166 -0.104 RESID 333 (K): C 179.622 179.622 178.851 0.771 RESID 333 (K): CA 58.316 58.316 59.960 -1.644 RESID 333 (K): CB 31.671 31.671 32.635 -0.964 RESID 333 (K): H 7.729 7.729 8.249 -0.520 RESID 334 (E): N 120.301 120.301 119.595 0.706 RESID 334 (E): HA 4.135 4.135 4.017 0.118 RESID 334 (E): C 179.078 179.078 178.959 0.119 RESID 334 (E): CA 58.874 58.874 59.014 -0.140 RESID 334 (E): CB 28.957 28.957 29.370 -0.413 RESID 334 (E): H 7.926 7.926 8.231 -0.305 RESID 335 (L): N 120.877 120.877 123.031 -2.154 RESID 335 (L): HA 3.969 3.969 3.961 0.008 RESID 335 (L): C 179.061 179.061 178.361 0.700 RESID 335 (L): CA 57.901 57.901 57.107 0.794 RESID 335 (L): CB 41.515 41.515 40.810 0.705 RESID 335 (L): H 8.181 8.181 8.109 0.072 RESID 336 (E): N 117.199 117.199 117.465 -0.266 RESID 336 (E): HA 3.984 3.984 3.765 0.219 RESID 336 (E): C 178.263 178.263 178.685 -0.422 RESID 336 (E): CA 58.625 58.625 58.994 -0.369 RESID 336 (E): CB 29.368 29.368 29.111 0.257 RESID 336 (E): H 8.139 8.139 8.230 -0.091 RESID 337 (S): N 112.635 112.635 113.573 -0.938 RESID 337 (S): HA 4.334 4.334 4.252 0.082 RESID 337 (S): C 174.747 174.747 175.469 -0.722 RESID 337 (S): CA 59.888 59.888 61.423 -1.535 RESID 337 (S): CB 63.634 63.634 63.389 0.245 RESID 337 (S): H 7.787 7.787 7.705 0.082 RESID 338 (H): N 118.553 118.553 121.976 -3.423 RESID 338 (H): HA 4.754 4.754 4.191 0.563 RESID 338 (H): C 174.730 174.730 177.270 -2.540 RESID 338 (H): CA 55.223 55.223 58.148 -2.925 RESID 338 (H): CB 28.533 28.533 29.880 -1.347 RESID 338 (H): H 7.829 7.829 7.985 -0.156 RESID 339 (S): N 115.449 115.449 114.890 0.559 RESID 339 (S): HA 4.341 4.341 3.334 1.007 RESID 339 (S): C 175.087 175.087 176.121 -1.034 RESID 339 (S): CA 60.223 60.223 61.102 -0.879 RESID 339 (S): CB 63.446 63.446 62.594 0.852 RESID 339 (S): H 7.968 7.968 8.332 -0.364 RESID 340 (S): N 115.492 115.492 116.383 -0.891 RESID 340 (S): HA 4.422 4.422 4.321 0.101 RESID 340 (S): C 174.509 174.509 175.233 -0.724 RESID 340 (S): CA 59.193 59.193 60.303 -1.110 RESID 340 (S): CB 63.502 63.502 62.824 0.678 RESID 340 (S): H 8.130 8.130 7.919 0.211 RESID 341 (W): N 121.143 121.143 121.423 -0.280 RESID 341 (W): HA 4.598 4.598 4.583 0.015 RESID 341 (W): C 175.444 175.444 176.331 -0.887 RESID 341 (W): CA 57.187 57.187 58.392 -1.205 RESID 341 (W): CB 29.442 29.442 29.922 -0.481 RESID 341 (W): H 7.940 7.940 8.041 -0.101 RESID 342 (Y): N 118.917 118.917 114.953 3.964 RESID 342 (Y): HA 4.574 4.574 4.870 -0.296 RESID 342 (Y): C 174.577 174.577 174.921 -0.344 RESID 342 (Y): CA 57.251 57.251 54.858 2.393 RESID 342 (Y): CB 39.425 39.425 38.550 0.875 RESID 342 (Y): H 7.495 7.495 7.344 0.151 RESID 343 (A): N 125.090 125.090 123.343 1.747 RESID 343 (A): HA 4.552 4.552 4.715 -0.163 RESID 343 (A): CA 51.139 51.139 50.632 0.507 RESID 343 (A): CB 17.985 17.985 18.174 -0.189 RESID 343 (A): H 7.923 7.923 8.665 -0.742 RESID 344 (P): HA 4.296 4.296 4.337 -0.041 RESID 344 (P): C 178.280 178.280 178.059 0.221 RESID 344 (P): CA 65.382 65.382 64.642 0.740 RESID 344 (P): CB 31.493 31.493 31.961 -0.468 RESID 345 (E): N 117.313 117.313 119.129 -1.816 RESID 345 (E): HA 4.111 4.111 4.270 -0.159 RESID 345 (E): C 178.144 178.144 178.568 -0.424 RESID 345 (E): CA 59.592 59.592 59.365 0.227 RESID 345 (E): CB 28.923 28.923 28.509 0.415 RESID 345 (E): H 8.810 8.810 8.916 -0.106 RESID 346 (A): N 121.742 121.742 122.728 -0.986 RESID 346 (A): HA 4.152 4.152 4.139 0.013 RESID 346 (A): C 179.384 179.384 179.773 -0.389 RESID 346 (A): CA 54.977 54.977 55.088 -0.111 RESID 346 (A): CB 18.480 18.480 17.965 0.515 RESID 346 (A): H 7.854 7.854 7.933 -0.079 RESID 347 (L): N 118.053 118.053 120.531 -2.478 RESID 347 (L): HA 3.829 3.829 4.243 -0.414 RESID 347 (L): C 178.654 178.654 178.627 0.027 RESID 347 (L): CA 58.166 58.166 57.993 0.173 RESID 347 (L): CB 41.714 41.714 42.096 -0.382 RESID 347 (L): H 7.731 7.731 7.632 0.099 RESID 348 (Q): N 118.359 118.359 118.520 -0.161 RESID 348 (Q): HA 4.026 4.026 4.013 0.013 RESID 348 (Q): C 178.586 178.586 178.560 0.026 RESID 348 (Q): CA 59.631 59.631 59.483 0.148 RESID 348 (Q): CB 28.347 28.347 28.535 -0.188 RESID 348 (Q): H 8.070 8.070 8.723 -0.653 RESID 349 (K): N 118.713 118.713 121.636 -2.923 RESID 349 (K): HA 4.130 4.130 4.039 0.091 RESID 349 (K): C 178.331 178.331 178.436 -0.105 RESID 349 (K): CA 59.113 59.113 59.796 -0.683 RESID 349 (K): CB 31.832 31.832 32.498 -0.666 RESID 349 (K): H 7.892 7.892 8.326 -0.434 RESID 350 (W): N 120.914 120.914 121.960 -1.046 RESID 350 (W): HA 4.265 4.265 4.299 -0.034 RESID 350 (W): C 179.095 179.095 178.481 0.614 RESID 350 (W): CA 61.446 61.446 61.038 0.408 RESID 350 (W): CB 29.068 29.068 29.397 -0.329 RESID 350 (W): H 8.231 8.231 8.407 -0.176 RESID 351 (L): N 120.893 120.893 120.884 0.009 RESID 351 (L): HA 4.191 4.191 3.466 0.725 RESID 351 (L): C 178.484 178.484 179.128 -0.644 RESID 351 (L): CA 57.888 57.888 56.796 1.092 RESID 351 (L): CB 41.629 41.629 40.831 0.798 RESID 351 (L): H 8.763 8.763 8.953 -0.190 RESID 352 (Q): N 116.806 116.806 119.483 -2.677 RESID 352 (Q): HA 4.035 4.035 3.990 0.045 RESID 352 (Q): C 178.603 178.603 178.765 -0.162 RESID 352 (Q): CA 59.397 59.397 59.235 0.162 RESID 352 (Q): CB 28.288 28.288 28.701 -0.413 RESID 352 (Q): H 8.027 8.027 8.110 -0.083 RESID 353 (L): N 120.958 120.958 119.508 1.450 RESID 353 (L): HA 4.118 4.118 4.102 0.016 RESID 353 (L): C 178.654 178.654 179.099 -0.445 RESID 353 (L): CA 58.294 58.294 58.238 0.056 RESID 353 (L): CB 42.009 42.009 41.554 0.455 RESID 353 (L): H 8.329 8.329 8.443 -0.114 RESID 354 (T): N 111.769 111.769 114.283 -2.514 RESID 354 (T): HA 3.629 3.629 3.810 -0.181 RESID 354 (T): C 176.038 176.038 176.698 -0.660 RESID 354 (T): CA 66.424 66.424 67.213 -0.789 RESID 354 (T): CB 68.479 68.479 68.064 0.415 RESID 354 (T): H 8.176 8.176 8.571 -0.395 RESID 355 (H): N 118.801 118.801 121.357 -2.556 RESID 355 (H): HA 4.431 4.431 4.212 0.219 RESID 355 (H): C 178.586 178.586 177.093 1.493 RESID 355 (H): CA 59.087 59.087 60.055 -0.968 RESID 355 (H): CB 27.969 27.969 30.275 -2.306 RESID 355 (H): H 8.091 8.091 8.443 -0.352 RESID 356 (E): N 119.019 119.019 120.146 -1.127 RESID 356 (E): HA 3.984 3.984 3.939 0.045 RESID 356 (E): C 179.129 179.129 179.022 0.107 RESID 356 (E): CA 59.448 59.448 59.181 0.267 RESID 356 (E): CB 28.901 28.901 29.020 -0.119 RESID 356 (E): H 8.050 8.050 8.078 -0.028 RESID 357 (V): N 119.455 119.455 119.555 -0.100 RESID 357 (V): HA 3.591 3.591 3.714 -0.123 RESID 357 (V): C 177.516 177.516 178.143 -0.627 RESID 357 (V): CA 66.685 66.685 66.558 0.127 RESID 357 (V): CB 31.526 31.526 31.212 0.314 RESID 357 (V): H 8.196 8.196 8.052 0.144 RESID 358 (E): N 119.514 119.514 121.139 -1.625 RESID 358 (E): HA 4.106 4.106 4.320 -0.214 RESID 358 (E): C 178.263 178.263 179.177 -0.914 RESID 358 (E): CA 59.453 59.453 60.297 -0.844 RESID 358 (E): CB 29.347 29.347 29.649 -0.302 RESID 358 (E): H 8.002 8.002 8.215 -0.213 RESID 359 (V): N 118.478 118.478 118.836 -0.358 RESID 359 (V): HA 3.694 3.694 3.357 0.337 RESID 359 (V): C 177.040 177.040 178.117 -1.077 RESID 359 (V): CA 66.626 66.626 66.205 0.421 RESID 359 (V): CB 31.684 31.684 31.311 0.373 RESID 359 (V): H 8.071 8.071 8.034 0.037 RESID 360 (Q): N 119.545 119.545 119.683 -0.138 RESID 360 (Q): HA 4.205 4.205 3.998 0.207 RESID 360 (Q): C 178.331 178.331 178.522 -0.191 RESID 360 (Q): CA 58.545 58.545 58.745 -0.200 RESID 360 (Q): CB 28.031 28.031 28.391 -0.360 RESID 360 (Q): H 8.042 8.042 8.364 -0.322 RESID 361 (Y): N 120.168 120.168 120.484 -0.316 RESID 361 (Y): HA 4.145 4.145 4.092 0.053 RESID 361 (Y): C 177.176 177.176 177.565 -0.389 RESID 361 (Y): CA 61.552 61.552 60.800 0.752 RESID 361 (Y): CB 38.384 38.384 37.318 1.066 RESID 361 (Y): H 8.710 8.710 8.617 0.093 RESID 362 (Y): N 118.639 118.639 120.341 -1.702 RESID 362 (Y): HA 4.028 4.028 3.359 0.669 RESID 362 (Y): C 177.686 177.686 177.255 0.431 RESID 362 (Y): CA 61.787 61.787 61.665 0.122 RESID 362 (Y): CB 37.755 37.755 37.872 -0.117 RESID 362 (Y): H 8.433 8.433 7.512 0.921 RESID 363 (N): N 117.878 117.878 117.423 0.455 RESID 363 (N): HA 4.398 4.398 4.196 0.202 RESID 363 (N): C 177.940 177.940 177.708 0.232 RESID 363 (N): CA 56.601 56.601 56.459 0.142 RESID 363 (N): CB 38.384 38.384 38.444 -0.061 RESID 363 (N): H 8.311 8.311 8.088 0.223 RESID 364 (I): N 121.461 121.461 120.638 0.823 RESID 364 (I): HA 3.774 3.774 3.568 0.206 RESID 364 (I): C 178.212 178.212 177.579 0.633 RESID 364 (I): CA 64.769 64.769 65.993 -1.224 RESID 364 (I): CB 37.884 37.884 37.969 -0.085 RESID 364 (I): H 8.189 8.189 8.267 -0.078 RESID 365 (K): N 120.817 120.817 118.616 2.201 RESID 365 (K): HA 3.913 3.913 3.989 -0.076 RESID 365 (K): C 179.401 179.401 178.777 0.624 RESID 365 (K): CA 59.156 59.156 59.442 -0.286 RESID 365 (K): CB 31.694 31.694 31.877 -0.183 RESID 365 (K): H 8.100 8.100 8.412 -0.312 RESID 366 (K): N 120.285 120.285 120.788 -0.503 RESID 366 (K): HA 3.956 3.956 3.851 0.105 RESID 366 (K): CA 59.319 59.319 59.269 0.050 RESID 366 (K): CB 32.315 32.315 31.507 0.808 RESID 366 (K): H 8.317 8.317 8.187 0.130 RESID 367 (Q): HA 4.130 4.130 3.996 0.134 RESID 367 (Q): C 178.586 178.586 178.303 0.283 RESID 367 (Q): CA 58.629 58.629 58.892 -0.263 RESID 367 (Q): CB 28.663 28.663 28.355 0.308 RESID 368 (N): N 117.903 117.903 118.602 -0.699 RESID 368 (N): HA 4.523 4.523 4.374 0.149 RESID 368 (N): C 177.125 177.125 177.488 -0.363 RESID 368 (N): CA 55.845 55.845 56.252 -0.406 RESID 368 (N): CB 38.525 38.525 37.857 0.668 RESID 368 (N): H 8.286 8.286 8.493 -0.207 RESID 369 (A): N 123.422 123.422 122.907 0.515 RESID 369 (A): HA 4.174 4.174 4.025 0.149 RESID 369 (A): C 179.690 179.690 179.856 -0.166 RESID 369 (A): CA 55.001 55.001 55.297 -0.296 RESID 369 (A): CB 18.062 18.062 18.201 -0.140 RESID 369 (A): H 8.127 8.127 8.504 -0.377 RESID 370 (E): N 117.752 117.752 118.328 -0.576 RESID 370 (E): HA 4.035 4.035 3.908 0.127 RESID 370 (E): C 178.535 178.535 178.914 -0.379 RESID 370 (E): CA 59.314 59.314 59.520 -0.206 RESID 370 (E): CB 29.254 29.254 29.454 -0.200 RESID 370 (E): H 8.267 8.267 8.326 -0.059 RESID 371 (K): N 118.542 118.542 120.536 -1.994 RESID 371 (K): HA 4.094 4.094 3.894 0.200 RESID 371 (K): C 178.246 178.246 179.047 -0.801 RESID 371 (K): CA 59.319 59.319 59.575 -0.256 RESID 371 (K): CB 32.321 32.321 32.374 -0.053 RESID 371 (K): H 7.961 7.961 7.974 -0.013 RESID 372 (Q): N 116.974 116.974 118.350 -1.376 RESID 372 (Q): HA 4.078 4.078 4.030 0.048 RESID 372 (Q): C 178.314 178.314 178.765 -0.451 RESID 372 (Q): CA 58.522 58.522 58.444 0.078 RESID 372 (Q): CB 28.409 28.409 28.409 0.000 RESID 372 (Q): H 7.913 7.913 8.339 -0.426 RESID 373 (L): N 120.206 120.206 120.397 -0.191 RESID 373 (L): HA 4.135 4.135 3.918 0.217 RESID 373 (L): C 178.569 178.569 179.346 -0.777 RESID 373 (L): CA 57.501 57.501 57.852 -0.351 RESID 373 (L): CB 41.795 41.795 41.554 0.241 RESID 373 (L): H 7.940 7.940 8.532 -0.592 RESID 374 (L): N 119.726 119.726 119.483 0.243 RESID 374 (L): HA 4.085 4.085 4.047 0.038 RESID 374 (L): C 179.197 179.197 178.748 0.449 RESID 374 (L): CA 57.659 57.659 58.100 -0.441 RESID 374 (L): CB 41.743 41.743 41.810 -0.067 RESID 374 (L): H 7.912 7.912 8.006 -0.094 RESID 375 (V): N 118.393 118.393 118.815 -0.422 RESID 375 (V): HA 3.840 3.840 3.619 0.221 RESID 375 (V): C 178.331 178.331 177.226 1.105 RESID 375 (V): CA 65.312 65.312 66.127 -0.815 RESID 375 (V): CB 31.917 31.917 31.651 0.266 RESID 375 (V): H 7.951 7.951 8.402 -0.451 RESID 376 (A): N 123.662 123.662 121.771 1.891 RESID 376 (A): HA 4.227 4.227 4.098 0.129 RESID 376 (A): C 179.605 179.605 179.064 0.541 RESID 376 (A): CA 54.242 54.242 55.063 -0.821 RESID 376 (A): CB 18.281 18.281 18.242 0.039 RESID 376 (A): H 7.987 7.987 8.595 -0.608 RESID 377 (K): N 119.027 119.027 120.000 -0.973 RESID 377 (K): HA 4.144 4.144 3.973 0.171 RESID 377 (K): C 178.314 178.314 178.539 -0.225 RESID 377 (K): CA 58.634 58.634 59.858 -1.224 RESID 377 (K): CB 32.704 32.704 32.515 0.189 RESID 377 (K): H 8.257 8.257 8.195 0.062 RESID 378 (E): N 119.232 119.232 117.755 1.477 RESID 378 (E): HA 4.139 4.139 4.047 0.092 RESID 378 (E): C 178.637 178.637 179.094 -0.457 RESID 378 (E): CA 58.573 58.573 59.030 -0.457 RESID 378 (E): CB 29.501 29.501 29.054 0.447 RESID 378 (E): H 8.303 8.303 8.137 0.166 RESID 379 (G): N 107.435 107.435 107.841 -0.406 RESID 379 (G): C 175.189 175.189 175.802 -0.613 RESID 379 (G): CA 46.390 46.390 47.027 -0.637 RESID 379 (G): H 8.283 8.283 8.531 -0.248 RESID 380 (A): N 123.157 123.157 123.979 -0.822 RESID 380 (A): HA 4.225 4.225 4.328 -0.103 RESID 380 (A): C 179.197 179.197 178.042 1.155 RESID 380 (A): CA 54.058 54.058 54.460 -0.402 RESID 380 (A): CB 18.530 18.530 18.697 -0.167 RESID 380 (A): H 8.035 8.035 7.898 0.137 RESID 381 (E): N 117.199 117.199 116.311 0.888 RESID 381 (E): HA 4.176 4.176 4.122 0.054 RESID 381 (E): C 177.821 177.821 178.749 -0.928 RESID 381 (E): CA 58.066 58.066 58.063 0.003 RESID 381 (E): CB 29.613 29.613 29.575 0.038 RESID 381 (E): H 8.147 8.147 7.738 0.409 RESID 382 (K): N 118.829 118.829 119.675 -0.846 RESID 382 (K): HA 4.192 4.192 4.126 0.066 RESID 382 (K): C 177.686 177.686 178.077 -0.391 RESID 382 (K): CA 58.066 58.066 58.581 -0.515 RESID 382 (K): CB 32.605 32.605 32.963 -0.358 RESID 382 (K): H 7.910 7.910 7.879 0.031 RESID 383 (I): N 117.650 117.650 117.110 0.540 RESID 383 (I): HA 4.087 4.087 4.012 0.075 RESID 383 (I): C 176.616 176.616 175.977 0.639 RESID 383 (I): CA 62.106 62.106 62.947 -0.841 RESID 383 (I): CB 38.325 38.325 39.283 -0.958 RESID 383 (I): H 7.627 7.627 8.427 -0.800 RESID 384 (K): N 122.040 122.040 117.780 4.260 RESID 384 (K): HA 4.263 4.263 4.513 -0.250 RESID 384 (K): C 176.565 176.565 174.414 2.151 RESID 384 (K): CA 56.919 56.919 56.046 0.873 RESID 384 (K): CB 32.800 32.800 33.845 -1.045 RESID 384 (K): H 7.880 7.880 7.855 0.025 RESID 385 (K): N 120.437 120.437 122.409 -1.972 RESID 385 (K): HA 4.334 4.334 4.610 -0.276 RESID 385 (K): C 176.106 176.106 175.657 0.449 RESID 385 (K): CA 56.351 56.351 55.822 0.529 RESID 385 (K): CB 33.068 33.068 33.744 -0.676 RESID 385 (K): H 7.927 7.927 8.333 -0.406 RESID 386 (K): N 122.228 122.228 122.730 -0.502 RESID 386 (K): HA 4.327 4.327 4.717 -0.390 RESID 386 (K): C 175.325 175.325 176.034 -0.709 RESID 386 (K): CA 56.646 56.646 55.550 1.095 RESID 386 (K): CB 33.002 33.002 33.139 -0.138 RESID 386 (K): H 8.085 8.085 8.626 -0.541 N HA C CA CB H RESID -3 (H): ----- 0.159 -0.302 0.222 -0.557 ----- RESID -2 (M): 1.853 -0.051 0.855 0.076 1.971 0.558 RESID -1 (A): -5.401 -0.384 1.510 0.991 -0.734 0.115 RESID 313 (R): 0.660 -0.177 -0.580 0.646 -0.741 0.022 RESID 314 (Q): 0.404 0.379 0.535 1.226 1.652 -0.350 RESID 315 (K): 1.728 0.021 0.149 -0.744 1.875 -0.111 RESID 316 (Y): 2.726 -0.050 -0.216 1.300 1.635 0.788 RESID 317 (A): -0.027 0.388 -0.162 -1.565 0.559 0.770 RESID 318 (E): 0.708 0.110 -0.616 0.172 0.971 -0.380 RESID 319 (E): -1.719 0.087 -0.246 -0.284 -0.108 0.722 RESID 320 (E): 0.555 -0.016 -0.963 -0.144 -0.480 -0.433 RESID 321 (L): 0.306 0.126 0.704 -0.875 0.705 -0.528 RESID 322 (E): -0.711 0.177 -0.081 -0.131 -0.791 -0.074 RESID 323 (Q): -1.177 0.051 0.420 0.249 -0.687 -0.418 RESID 324 (V): 1.052 -0.093 0.100 1.419 0.073 -0.421 RESID 325 (R): -1.723 -0.041 0.842 0.131 0.032 0.109 RESID 326 (E): -0.672 0.011 -0.314 0.144 -0.047 -0.037 RESID 327 (A): 0.240 0.113 1.209 0.064 -1.140 -0.443 RESID 328 (L): -0.077 -0.045 0.592 0.071 -0.345 0.137 RESID 329 (R): 0.708 -0.237 0.560 1.468 0.685 0.092 RESID 330 (K): -1.511 -0.031 0.517 0.147 -0.191 -0.051 RESID 331 (A): 0.628 -0.076 -0.482 -0.192 -0.420 -0.053 RESID 332 (E): -1.052 -0.768 -0.761 -0.367 -1.018 -0.101 RESID 333 (K): -2.337 -0.104 0.771 -1.644 -0.964 -0.520 RESID 334 (E): 0.706 0.118 0.119 -0.140 -0.413 -0.305 RESID 335 (L): -2.154 0.008 0.700 0.794 0.705 0.072 RESID 336 (E): -0.266 0.219 -0.422 -0.369 0.257 -0.091 RESID 337 (S): -0.938 0.082 -0.722 -1.535 0.245 0.082 RESID 338 (H): -3.423 0.563 -2.540 -2.925 -1.347 -0.156 RESID 339 (S): 0.559 1.007 -1.034 -0.879 0.852 -0.364 RESID 340 (S): -0.891 0.101 -0.724 -1.110 0.678 0.211 RESID 341 (W): -0.280 0.015 -0.887 -1.205 -0.481 -0.101 RESID 342 (Y): 3.964 -0.296 -0.344 2.393 0.875 0.151 RESID 343 (A): 1.747 -0.163 ----- 0.507 -0.189 -0.742 RESID 344 (P): ----- -0.041 0.221 0.740 -0.468 ----- RESID 345 (E): -1.816 -0.159 -0.424 0.227 0.415 -0.106 RESID 346 (A): -0.986 0.013 -0.389 -0.111 0.515 -0.079 RESID 347 (L): -2.478 -0.414 0.027 0.173 -0.382 0.099 RESID 348 (Q): -0.161 0.013 0.026 0.148 -0.188 -0.653 RESID 349 (K): -2.923 0.091 -0.105 -0.683 -0.666 -0.434 RESID 350 (W): -1.046 -0.034 0.614 0.408 -0.329 -0.176 RESID 351 (L): 0.009 0.725 -0.644 1.092 0.798 -0.190 RESID 352 (Q): -2.677 0.045 -0.162 0.162 -0.413 -0.083 RESID 353 (L): 1.450 0.016 -0.445 0.056 0.455 -0.114 RESID 354 (T): -2.514 -0.181 -0.660 -0.789 0.415 -0.395 RESID 355 (H): -2.556 0.219 1.493 -0.968 -2.306 -0.352 RESID 356 (E): -1.127 0.045 0.107 0.267 -0.119 -0.028 RESID 357 (V): -0.100 -0.123 -0.627 0.127 0.314 0.144 RESID 358 (E): -1.625 -0.214 -0.914 -0.844 -0.302 -0.213 RESID 359 (V): -0.358 0.337 -1.077 0.421 0.373 0.037 RESID 360 (Q): -0.138 0.207 -0.191 -0.200 -0.360 -0.322 RESID 361 (Y): -0.316 0.053 -0.389 0.752 1.066 0.093 RESID 362 (Y): -1.702 0.669 0.431 0.122 -0.117 0.921 RESID 363 (N): 0.455 0.202 0.232 0.142 -0.061 0.223 RESID 364 (I): 0.823 0.206 0.633 -1.224 -0.085 -0.078 RESID 365 (K): 2.201 -0.076 0.624 -0.286 -0.183 -0.312 RESID 366 (K): -0.503 0.105 ----- 0.050 0.808 0.130 RESID 367 (Q): ----- 0.134 0.283 -0.263 0.308 ----- RESID 368 (N): -0.699 0.149 -0.363 -0.406 0.668 -0.207 RESID 369 (A): 0.515 0.149 -0.166 -0.296 -0.140 -0.377 RESID 370 (E): -0.576 0.127 -0.379 -0.206 -0.200 -0.059 RESID 371 (K): -1.994 0.200 -0.801 -0.256 -0.053 -0.013 RESID 372 (Q): -1.376 0.048 -0.451 0.078 0.000 -0.426 RESID 373 (L): -0.191 0.217 -0.777 -0.351 0.241 -0.592 RESID 374 (L): 0.243 0.038 0.449 -0.441 -0.067 -0.094 RESID 375 (V): -0.422 0.221 1.105 -0.815 0.266 -0.451 RESID 376 (A): 1.891 0.129 0.541 -0.821 0.039 -0.608 RESID 377 (K): -0.973 0.171 -0.225 -1.224 0.189 0.062 RESID 378 (E): 1.477 0.092 -0.457 -0.457 0.447 0.166 RESID 379 (G): -0.406 ----- -0.613 -0.637 ----- -0.248 RESID 380 (A): -0.822 -0.103 1.155 -0.402 -0.167 0.137 RESID 381 (E): 0.888 0.054 -0.928 0.003 0.038 0.409 RESID 382 (K): -0.846 0.066 -0.391 -0.515 -0.358 0.031 RESID 383 (I): 0.540 0.075 0.639 -0.841 -0.958 -0.800 RESID 384 (K): 4.260 -0.250 2.151 0.873 -1.045 0.025 RESID 385 (K): -1.972 -0.276 0.449 0.529 -0.676 -0.406 RESID 386 (K): -0.502 -0.390 -0.709 1.095 -0.138 -0.541 DATA CS_STAT_INFO N RMS: 1.626 ppm Count: 74 Average Difference: 0.336 +/- 1.601 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 79 Average Difference: -0.055 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.736 ppm Count: 75 Average Difference: 0.039 +/- 0.740 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 78 Average Difference: 0.091 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.726 ppm Count: 77 Average Difference: -0.018 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 74 Average Difference: 0.104 +/- 0.344 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.548 -0.027 RESID -4 (S): CA 58.261 58.261 58.025 0.236 RESID -4 (S): CB 64.002 64.002 63.961 0.041 RESID -3 (H): HA 4.717 4.717 4.435 0.282 RESID -3 (H): C 174.662 174.662 176.663 -2.001 RESID -3 (H): CA 56.091 56.091 56.631 -0.540 RESID -3 (H): CB 29.675 29.675 30.003 -0.328 RESID -2 (M): N 121.235 121.235 118.184 3.051 RESID -2 (M): HA 4.462 4.462 4.010 0.452 RESID -2 (M): C 175.834 175.834 174.670 1.164 RESID -2 (M): CA 55.717 55.717 55.892 -0.175 RESID -2 (M): CB 32.983 32.983 31.148 1.835 RESID -2 (M): H 8.348 8.348 8.079 0.269 RESID -1 (A): N 124.911 124.911 124.004 0.907 RESID -1 (A): HA 4.361 4.361 4.303 0.058 RESID -1 (A): C 177.770 177.770 177.062 0.708 RESID -1 (A): CA 52.906 52.906 53.100 -0.194 RESID -1 (A): CB 19.137 19.137 19.389 -0.252 RESID -1 (A): H 8.329 8.329 7.690 0.639 RESID 313 (R): N 121.917 121.917 121.275 0.642 RESID 313 (R): HA 4.314 4.314 4.501 -0.187 RESID 313 (R): C 176.819 176.819 178.117 -1.298 RESID 313 (R): CA 57.182 57.182 56.885 0.297 RESID 313 (R): CB 30.431 30.431 31.168 -0.737 RESID 313 (R): H 8.258 8.258 8.274 -0.016 RESID 314 (Q): N 119.974 119.974 119.634 0.340 RESID 314 (Q): HA 4.248 4.248 4.233 0.015 RESID 314 (Q): C 176.361 176.361 176.426 -0.065 RESID 314 (Q): CA 57.197 57.197 57.293 -0.096 RESID 314 (Q): CB 29.056 29.056 27.731 1.325 RESID 314 (Q): H 8.187 8.187 8.755 -0.568 RESID 315 (K): N 120.673 120.673 119.846 0.827 RESID 315 (K): HA 4.212 4.212 4.094 0.118 RESID 315 (K): C 177.006 177.006 177.762 -0.756 RESID 315 (K): CA 57.392 57.392 57.549 -0.157 RESID 315 (K): CB 32.865 32.865 31.066 1.799 RESID 315 (K): H 8.038 8.038 8.155 -0.117 RESID 316 (Y): N 119.387 119.387 118.051 1.336 RESID 316 (Y): HA 4.561 4.561 4.541 0.020 RESID 316 (Y): C 176.683 176.683 177.054 -0.371 RESID 316 (Y): CA 58.656 58.656 58.378 0.278 RESID 316 (Y): CB 38.555 38.555 36.563 1.992 RESID 316 (Y): H 8.015 8.015 7.463 0.552 RESID 317 (A): N 123.397 123.397 122.355 1.042 RESID 317 (A): HA 4.270 4.270 3.766 0.504 RESID 317 (A): C 179.078 179.078 179.537 -0.459 RESID 317 (A): CA 54.082 54.082 55.018 -0.936 RESID 317 (A): CB 18.580 18.580 17.763 0.817 RESID 317 (A): H 8.289 8.289 7.256 1.033 RESID 318 (E): N 118.248 118.248 117.733 0.515 RESID 318 (E): HA 4.045 4.045 3.854 0.191 RESID 318 (E): C 178.246 178.246 179.147 -0.901 RESID 318 (E): CA 59.704 59.704 59.842 -0.138 RESID 318 (E): CB 29.362 29.362 29.273 0.089 RESID 318 (E): H 8.518 8.518 8.021 0.497 RESID 319 (E): N 119.028 119.028 119.405 -0.377 RESID 319 (E): HA 4.146 4.146 4.043 0.103 RESID 319 (E): C 178.908 178.908 179.331 -0.423 RESID 319 (E): CA 59.230 59.230 59.287 -0.057 RESID 319 (E): CB 29.337 29.337 29.456 -0.119 RESID 319 (E): H 8.294 8.294 7.738 0.556 RESID 320 (E): N 119.863 119.863 119.129 0.734 RESID 320 (E): HA 4.114 4.114 4.123 -0.009 RESID 320 (E): C 178.467 178.467 179.417 -0.950 RESID 320 (E): CA 59.230 59.230 59.144 0.086 RESID 320 (E): CB 29.334 29.334 29.403 -0.069 RESID 320 (E): H 8.129 8.129 8.194 -0.065 RESID 321 (L): N 119.201 119.201 118.314 0.887 RESID 321 (L): HA 4.180 4.180 4.106 0.074 RESID 321 (L): C 179.401 179.401 179.253 0.148 RESID 321 (L): CA 57.849 57.849 58.491 -0.642 RESID 321 (L): CB 41.682 41.682 40.883 0.799 RESID 321 (L): H 8.046 8.046 8.522 -0.476 RESID 322 (E): N 118.917 118.917 119.530 -0.613 RESID 322 (E): HA 4.127 4.127 3.989 0.138 RESID 322 (E): C 178.942 178.942 179.389 -0.447 RESID 322 (E): CA 59.319 59.319 59.608 -0.289 RESID 322 (E): CB 28.763 28.763 29.033 -0.270 RESID 322 (E): H 8.076 8.076 8.185 -0.109 RESID 323 (Q): N 118.136 118.136 118.687 -0.551 RESID 323 (Q): HA 4.131 4.131 4.136 -0.005 RESID 323 (Q): C 179.146 179.146 178.858 0.288 RESID 323 (Q): CA 59.052 59.052 58.388 0.664 RESID 323 (Q): CB 28.290 28.290 28.571 -0.281 RESID 323 (Q): H 7.837 7.837 8.173 -0.336 RESID 324 (V): N 121.469 121.469 120.906 0.563 RESID 324 (V): HA 3.694 3.694 3.764 -0.070 RESID 324 (V): C 177.431 177.431 177.457 -0.026 RESID 324 (V): CA 66.456 66.456 64.887 1.569 RESID 324 (V): CB 31.540 31.540 31.798 -0.258 RESID 324 (V): H 8.019 8.019 8.387 -0.368 RESID 325 (R): N 119.067 119.067 120.727 -1.660 RESID 325 (R): HA 3.869 3.869 3.899 -0.030 RESID 325 (R): C 178.908 178.908 178.126 0.782 RESID 325 (R): CA 60.402 60.402 60.151 0.251 RESID 325 (R): CB 30.135 30.135 30.093 0.042 RESID 325 (R): H 8.382 8.382 8.350 0.032 RESID 326 (E): N 117.907 117.907 118.487 -0.580 RESID 326 (E): HA 4.167 4.167 4.144 0.023 RESID 326 (E): C 178.620 178.620 178.938 -0.318 RESID 326 (E): CA 59.052 59.052 58.930 0.122 RESID 326 (E): CB 29.176 29.176 29.209 -0.032 RESID 326 (E): H 8.086 8.086 8.090 -0.004 RESID 327 (A): N 123.254 123.254 122.955 0.299 RESID 327 (A): HA 4.164 4.164 4.063 0.101 RESID 327 (A): C 180.845 180.845 179.728 1.117 RESID 327 (A): CA 55.352 55.352 55.256 0.096 RESID 327 (A): CB 17.593 17.593 18.751 -1.158 RESID 327 (A): H 8.012 8.012 8.365 -0.353 RESID 328 (L): N 119.188 119.188 119.062 0.126 RESID 328 (L): HA 4.194 4.194 4.265 -0.071 RESID 328 (L): C 179.537 179.537 178.929 0.608 RESID 328 (L): CA 57.927 57.927 57.894 0.033 RESID 328 (L): CB 41.590 41.590 41.984 -0.394 RESID 328 (L): H 8.547 8.547 8.393 0.154 RESID 329 (R): N 120.052 120.052 119.340 0.712 RESID 329 (R): HA 4.197 4.197 4.550 -0.353 RESID 329 (R): C 179.435 179.435 178.862 0.573 RESID 329 (R): CA 59.445 59.445 58.032 1.413 RESID 329 (R): CB 30.075 30.075 29.461 0.614 RESID 329 (R): H 8.255 8.255 8.159 0.096 RESID 330 (K): N 119.711 119.711 121.195 -1.484 RESID 330 (K): HA 4.013 4.013 4.093 -0.080 RESID 330 (K): C 178.976 178.976 178.388 0.588 RESID 330 (K): CA 59.849 59.849 59.572 0.277 RESID 330 (K): CB 32.230 32.230 32.434 -0.204 RESID 330 (K): H 8.070 8.070 8.179 -0.109 RESID 331 (A): N 122.193 122.193 121.910 0.283 RESID 331 (A): HA 4.125 4.125 4.057 0.068 RESID 331 (A): C 179.282 179.282 179.841 -0.559 RESID 331 (A): CA 54.961 54.961 55.244 -0.283 RESID 331 (A): CB 17.874 17.874 18.055 -0.181 RESID 331 (A): H 8.157 8.157 8.075 0.082 RESID 332 (E): N 117.825 117.825 118.880 -1.055 RESID 332 (E): HA 3.579 3.579 4.367 -0.788 RESID 332 (E): C 178.110 178.110 179.179 -1.069 RESID 332 (E): CA 59.676 59.676 60.186 -0.510 RESID 332 (E): CB 28.755 28.755 29.886 -1.131 RESID 332 (E): H 8.327 8.327 8.473 -0.146 RESID 333 (K): N 117.578 117.578 118.137 -0.559 RESID 333 (K): HA 4.062 4.062 4.022 0.040 RESID 333 (K): C 179.622 179.622 179.264 0.358 RESID 333 (K): CA 58.316 58.316 59.337 -1.021 RESID 333 (K): CB 31.671 31.671 32.233 -0.562 RESID 333 (K): H 7.729 7.729 8.138 -0.409 RESID 334 (E): N 120.301 120.301 119.705 0.596 RESID 334 (E): HA 4.135 4.135 4.058 0.077 RESID 334 (E): C 179.078 179.078 178.665 0.413 RESID 334 (E): CA 58.874 58.874 58.895 -0.021 RESID 334 (E): CB 28.957 28.957 29.570 -0.613 RESID 334 (E): H 7.926 7.926 8.291 -0.365 RESID 335 (L): N 120.877 120.877 123.377 -2.500 RESID 335 (L): HA 3.969 3.969 4.019 -0.050 RESID 335 (L): C 179.061 179.061 178.334 0.727 RESID 335 (L): CA 57.901 57.901 57.098 0.803 RESID 335 (L): CB 41.515 41.515 40.712 0.803 RESID 335 (L): H 8.181 8.181 8.296 -0.115 RESID 336 (E): N 117.199 117.199 117.667 -0.468 RESID 336 (E): HA 3.984 3.984 3.658 0.326 RESID 336 (E): C 178.263 178.263 178.786 -0.523 RESID 336 (E): CA 58.625 58.625 59.132 -0.507 RESID 336 (E): CB 29.368 29.368 28.751 0.617 RESID 336 (E): H 8.139 8.139 7.887 0.252 RESID 337 (S): N 112.635 112.635 114.600 -1.965 RESID 337 (S): HA 4.334 4.334 4.216 0.118 RESID 337 (S): C 174.747 174.747 177.072 -2.325 RESID 337 (S): CA 59.888 59.888 60.681 -0.793 RESID 337 (S): CB 63.634 63.634 62.993 0.641 RESID 337 (S): H 7.787 7.787 7.609 0.178 RESID 338 (H): N 118.553 118.553 120.957 -2.404 RESID 338 (H): HA 4.754 4.754 4.019 0.735 RESID 338 (H): C 174.730 174.730 177.400 -2.670 RESID 338 (H): CA 55.223 55.223 59.021 -3.798 RESID 338 (H): CB 28.533 28.533 29.626 -1.093 RESID 338 (H): H 7.829 7.829 8.217 -0.388 RESID 339 (S): N 115.449 115.449 114.512 0.937 RESID 339 (S): HA 4.341 4.341 3.655 0.686 RESID 339 (S): C 175.087 175.087 174.943 0.144 RESID 339 (S): CA 60.223 60.223 60.867 -0.644 RESID 339 (S): CB 63.446 63.446 62.880 0.566 RESID 339 (S): H 7.968 7.968 8.283 -0.315 RESID 340 (S): N 115.492 115.492 115.203 0.289 RESID 340 (S): HA 4.422 4.422 4.454 -0.032 RESID 340 (S): C 174.509 174.509 174.645 -0.136 RESID 340 (S): CA 59.193 59.193 60.212 -1.019 RESID 340 (S): CB 63.502 63.502 62.804 0.698 RESID 340 (S): H 8.130 8.130 7.600 0.530 RESID 341 (W): N 121.143 121.143 120.619 0.524 RESID 341 (W): HA 4.598 4.598 4.636 -0.038 RESID 341 (W): C 175.444 175.444 176.834 -1.390 RESID 341 (W): CA 57.187 57.187 58.608 -1.421 RESID 341 (W): CB 29.442 29.442 30.138 -0.696 RESID 341 (W): H 7.940 7.940 7.783 0.157 RESID 342 (Y): N 118.917 118.917 116.434 2.483 RESID 342 (Y): HA 4.574 4.574 4.722 -0.148 RESID 342 (Y): C 174.577 174.577 175.324 -0.747 RESID 342 (Y): CA 57.251 57.251 55.701 1.550 RESID 342 (Y): CB 39.425 39.425 38.026 1.399 RESID 342 (Y): H 7.495 7.495 7.209 0.286 RESID 343 (A): N 125.090 125.090 123.331 1.759 RESID 343 (A): HA 4.552 4.552 4.594 -0.042 RESID 343 (A): CA 51.139 51.139 50.848 0.291 RESID 343 (A): CB 17.985 17.985 18.154 -0.169 RESID 343 (A): H 7.923 7.923 8.502 -0.579 RESID 344 (P): HA 4.296 4.296 4.366 -0.070 RESID 344 (P): C 178.280 178.280 177.975 0.305 RESID 344 (P): CA 65.382 65.382 64.574 0.808 RESID 344 (P): CB 31.493 31.493 32.060 -0.567 RESID 345 (E): N 117.313 117.313 119.227 -1.914 RESID 345 (E): HA 4.111 4.111 4.160 -0.049 RESID 345 (E): C 178.144 178.144 178.177 -0.033 RESID 345 (E): CA 59.592 59.592 59.129 0.463 RESID 345 (E): CB 28.923 28.923 28.476 0.448 RESID 345 (E): H 8.810 8.810 8.961 -0.151 RESID 346 (A): N 121.742 121.742 122.519 -0.777 RESID 346 (A): HA 4.152 4.152 4.167 -0.015 RESID 346 (A): C 179.384 179.384 179.485 -0.101 RESID 346 (A): CA 54.977 54.977 54.974 0.003 RESID 346 (A): CB 18.480 18.480 18.239 0.240 RESID 346 (A): H 7.854 7.854 7.745 0.109 RESID 347 (L): N 118.053 118.053 120.817 -2.764 RESID 347 (L): HA 3.829 3.829 4.309 -0.479 RESID 347 (L): C 178.654 178.654 178.784 -0.130 RESID 347 (L): CA 58.166 58.166 58.126 0.040 RESID 347 (L): CB 41.714 41.714 42.040 -0.326 RESID 347 (L): H 7.731 7.731 8.111 -0.380 RESID 348 (Q): N 118.359 118.359 119.454 -1.095 RESID 348 (Q): HA 4.026 4.026 4.013 0.013 RESID 348 (Q): C 178.586 178.586 178.648 -0.062 RESID 348 (Q): CA 59.631 59.631 59.292 0.339 RESID 348 (Q): CB 28.347 28.347 28.316 0.031 RESID 348 (Q): H 8.070 8.070 8.617 -0.547 RESID 349 (K): N 118.713 118.713 118.959 -0.246 RESID 349 (K): HA 4.130 4.130 4.112 0.018 RESID 349 (K): C 178.331 178.331 178.841 -0.510 RESID 349 (K): CA 59.113 59.113 58.655 0.458 RESID 349 (K): CB 31.832 31.832 32.077 -0.245 RESID 349 (K): H 7.892 7.892 8.134 -0.242 RESID 350 (W): N 120.914 120.914 123.338 -2.424 RESID 350 (W): HA 4.265 4.265 4.344 -0.079 RESID 350 (W): C 179.095 179.095 178.303 0.792 RESID 350 (W): CA 61.446 61.446 61.180 0.266 RESID 350 (W): CB 29.068 29.068 29.385 -0.317 RESID 350 (W): H 8.231 8.231 8.592 -0.361 RESID 351 (L): N 120.893 120.893 121.254 -0.361 RESID 351 (L): HA 4.191 4.191 3.388 0.803 RESID 351 (L): C 178.484 178.484 179.146 -0.662 RESID 351 (L): CA 57.888 57.888 56.866 1.022 RESID 351 (L): CB 41.629 41.629 40.752 0.877 RESID 351 (L): H 8.763 8.763 8.889 -0.126 RESID 352 (Q): N 116.806 116.806 119.457 -2.651 RESID 352 (Q): HA 4.035 4.035 3.965 0.070 RESID 352 (Q): C 178.603 178.603 178.720 -0.117 RESID 352 (Q): CA 59.397 59.397 59.172 0.225 RESID 352 (Q): CB 28.288 28.288 28.741 -0.453 RESID 352 (Q): H 8.027 8.027 8.210 -0.183 RESID 353 (L): N 120.958 120.958 119.795 1.163 RESID 353 (L): HA 4.118 4.118 4.112 0.006 RESID 353 (L): C 178.654 178.654 179.166 -0.512 RESID 353 (L): CA 58.294 58.294 58.208 0.086 RESID 353 (L): CB 42.009 42.009 41.217 0.792 RESID 353 (L): H 8.329 8.329 8.583 -0.254 RESID 354 (T): N 111.769 111.769 113.623 -1.854 RESID 354 (T): HA 3.629 3.629 3.864 -0.235 RESID 354 (T): C 176.038 176.038 176.523 -0.485 RESID 354 (T): CA 66.424 66.424 67.210 -0.786 RESID 354 (T): CB 68.479 68.479 68.202 0.277 RESID 354 (T): H 8.176 8.176 8.428 -0.252 RESID 355 (H): N 118.801 118.801 121.346 -2.545 RESID 355 (H): HA 4.431 4.431 4.088 0.343 RESID 355 (H): C 178.586 178.586 177.228 1.358 RESID 355 (H): CA 59.087 59.087 60.283 -1.196 RESID 355 (H): CB 27.969 27.969 30.217 -2.248 RESID 355 (H): H 8.091 8.091 8.449 -0.358 RESID 356 (E): N 119.019 119.019 119.994 -0.975 RESID 356 (E): HA 3.984 3.984 3.962 0.022 RESID 356 (E): C 179.129 179.129 179.008 0.121 RESID 356 (E): CA 59.448 59.448 59.143 0.305 RESID 356 (E): CB 28.901 28.901 29.047 -0.146 RESID 356 (E): H 8.050 8.050 8.206 -0.156 RESID 357 (V): N 119.455 119.455 119.783 -0.328 RESID 357 (V): HA 3.591 3.591 3.683 -0.092 RESID 357 (V): C 177.516 177.516 177.987 -0.471 RESID 357 (V): CA 66.685 66.685 67.044 -0.359 RESID 357 (V): CB 31.526 31.526 31.703 -0.177 RESID 357 (V): H 8.196 8.196 8.174 0.022 RESID 358 (E): N 119.514 119.514 121.035 -1.521 RESID 358 (E): HA 4.106 4.106 4.308 -0.202 RESID 358 (E): C 178.263 178.263 179.102 -0.839 RESID 358 (E): CA 59.453 59.453 60.227 -0.774 RESID 358 (E): CB 29.347 29.347 29.635 -0.288 RESID 358 (E): H 8.002 8.002 7.977 0.025 RESID 359 (V): N 118.478 118.478 119.815 -1.337 RESID 359 (V): HA 3.694 3.694 3.454 0.240 RESID 359 (V): C 177.040 177.040 178.362 -1.322 RESID 359 (V): CA 66.626 66.626 66.233 0.393 RESID 359 (V): CB 31.684 31.684 31.326 0.357 RESID 359 (V): H 8.071 8.071 8.181 -0.110 RESID 360 (Q): N 119.545 119.545 119.593 -0.048 RESID 360 (Q): HA 4.205 4.205 4.001 0.204 RESID 360 (Q): C 178.331 178.331 178.536 -0.205 RESID 360 (Q): CA 58.545 58.545 58.656 -0.111 RESID 360 (Q): CB 28.031 28.031 28.285 -0.254 RESID 360 (Q): H 8.042 8.042 8.514 -0.471 RESID 361 (Y): N 120.168 120.168 120.866 -0.698 RESID 361 (Y): HA 4.145 4.145 4.091 0.054 RESID 361 (Y): C 177.176 177.176 177.588 -0.412 RESID 361 (Y): CA 61.552 61.552 60.773 0.779 RESID 361 (Y): CB 38.384 38.384 37.272 1.112 RESID 361 (Y): H 8.710 8.710 8.701 0.009 RESID 362 (Y): N 118.639 118.639 120.825 -2.186 RESID 362 (Y): HA 4.028 4.028 3.540 0.488 RESID 362 (Y): C 177.686 177.686 177.406 0.280 RESID 362 (Y): CA 61.787 61.787 61.241 0.546 RESID 362 (Y): CB 37.755 37.755 37.848 -0.093 RESID 362 (Y): H 8.433 8.433 7.663 0.770 RESID 363 (N): N 117.878 117.878 117.865 0.013 RESID 363 (N): HA 4.398 4.398 4.107 0.291 RESID 363 (N): C 177.940 177.940 177.639 0.301 RESID 363 (N): CA 56.601 56.601 55.899 0.702 RESID 363 (N): CB 38.384 38.384 38.096 0.288 RESID 363 (N): H 8.311 8.311 8.190 0.121 RESID 364 (I): N 121.461 121.461 120.325 1.136 RESID 364 (I): HA 3.774 3.774 3.554 0.220 RESID 364 (I): C 178.212 178.212 177.610 0.602 RESID 364 (I): CA 64.769 64.769 65.634 -0.865 RESID 364 (I): CB 37.884 37.884 37.962 -0.078 RESID 364 (I): H 8.189 8.189 8.501 -0.312 RESID 365 (K): N 120.817 120.817 119.354 1.463 RESID 365 (K): HA 3.913 3.913 4.019 -0.106 RESID 365 (K): C 179.401 179.401 178.820 0.581 RESID 365 (K): CA 59.156 59.156 59.448 -0.292 RESID 365 (K): CB 31.694 31.694 31.888 -0.194 RESID 365 (K): H 8.100 8.100 8.547 -0.447 RESID 366 (K): N 120.285 120.285 121.303 -1.018 RESID 366 (K): HA 3.956 3.956 3.875 0.081 RESID 366 (K): CA 59.319 59.319 59.415 -0.096 RESID 366 (K): CB 32.315 32.315 31.592 0.723 RESID 366 (K): H 8.317 8.317 8.081 0.236 RESID 367 (Q): HA 4.130 4.130 3.930 0.200 RESID 367 (Q): C 178.586 178.586 178.392 0.194 RESID 367 (Q): CA 58.629 58.629 58.821 -0.192 RESID 367 (Q): CB 28.663 28.663 28.249 0.414 RESID 368 (N): N 117.903 117.903 118.013 -0.110 RESID 368 (N): HA 4.523 4.523 4.384 0.139 RESID 368 (N): C 177.125 177.125 177.485 -0.360 RESID 368 (N): CA 55.845 55.845 56.307 -0.462 RESID 368 (N): CB 38.525 38.525 38.431 0.094 RESID 368 (N): H 8.286 8.286 8.441 -0.155 RESID 369 (A): N 123.422 123.422 122.595 0.827 RESID 369 (A): HA 4.174 4.174 4.028 0.146 RESID 369 (A): C 179.690 179.690 179.972 -0.282 RESID 369 (A): CA 55.001 55.001 55.358 -0.357 RESID 369 (A): CB 18.062 18.062 18.164 -0.102 RESID 369 (A): H 8.127 8.127 8.580 -0.453 RESID 370 (E): N 117.752 117.752 117.560 0.192 RESID 370 (E): HA 4.035 4.035 3.960 0.075 RESID 370 (E): C 178.535 178.535 179.128 -0.593 RESID 370 (E): CA 59.314 59.314 58.745 0.569 RESID 370 (E): CB 29.254 29.254 28.827 0.427 RESID 370 (E): H 8.267 8.267 8.258 0.009 RESID 371 (K): N 118.542 118.542 120.530 -1.988 RESID 371 (K): HA 4.094 4.094 3.952 0.142 RESID 371 (K): C 178.246 178.246 178.825 -0.579 RESID 371 (K): CA 59.319 59.319 59.364 -0.045 RESID 371 (K): CB 32.321 32.321 32.511 -0.190 RESID 371 (K): H 7.961 7.961 8.065 -0.104 RESID 372 (Q): N 116.974 116.974 118.870 -1.896 RESID 372 (Q): HA 4.078 4.078 4.132 -0.054 RESID 372 (Q): C 178.314 178.314 178.510 -0.196 RESID 372 (Q): CA 58.522 58.522 58.572 -0.050 RESID 372 (Q): CB 28.409 28.409 27.977 0.432 RESID 372 (Q): H 7.913 7.913 8.396 -0.483 RESID 373 (L): N 120.206 120.206 121.191 -0.985 RESID 373 (L): HA 4.135 4.135 3.954 0.181 RESID 373 (L): C 178.569 178.569 179.336 -0.767 RESID 373 (L): CA 57.501 57.501 57.791 -0.290 RESID 373 (L): CB 41.795 41.795 41.595 0.200 RESID 373 (L): H 7.940 7.940 8.468 -0.528 RESID 374 (L): N 119.726 119.726 120.062 -0.336 RESID 374 (L): HA 4.085 4.085 4.025 0.060 RESID 374 (L): C 179.197 179.197 178.233 0.964 RESID 374 (L): CA 57.659 57.659 58.105 -0.446 RESID 374 (L): CB 41.743 41.743 41.558 0.185 RESID 374 (L): H 7.912 7.912 7.983 -0.071 RESID 375 (V): N 118.393 118.393 119.364 -0.971 RESID 375 (V): HA 3.840 3.840 3.670 0.170 RESID 375 (V): C 178.331 178.331 177.613 0.718 RESID 375 (V): CA 65.312 65.312 65.571 -0.259 RESID 375 (V): CB 31.917 31.917 31.068 0.849 RESID 375 (V): H 7.951 7.951 8.329 -0.378 RESID 376 (A): N 123.662 123.662 122.025 1.637 RESID 376 (A): HA 4.227 4.227 4.040 0.187 RESID 376 (A): C 179.605 179.605 179.328 0.277 RESID 376 (A): CA 54.242 54.242 55.284 -1.042 RESID 376 (A): CB 18.281 18.281 18.345 -0.064 RESID 376 (A): H 7.987 7.987 8.392 -0.405 RESID 377 (K): N 119.027 119.027 119.523 -0.496 RESID 377 (K): HA 4.144 4.144 3.979 0.165 RESID 377 (K): C 178.314 178.314 178.796 -0.482 RESID 377 (K): CA 58.634 58.634 59.668 -1.034 RESID 377 (K): CB 32.704 32.704 32.406 0.298 RESID 377 (K): H 8.257 8.257 8.077 0.180 RESID 378 (E): N 119.232 119.232 118.343 0.889 RESID 378 (E): HA 4.139 4.139 4.032 0.107 RESID 378 (E): C 178.637 178.637 179.254 -0.617 RESID 378 (E): CA 58.573 58.573 59.257 -0.684 RESID 378 (E): CB 29.501 29.501 29.258 0.243 RESID 378 (E): H 8.303 8.303 8.278 0.025 RESID 379 (G): N 107.435 107.435 107.070 0.365 RESID 379 (G): C 175.189 175.189 175.828 -0.639 RESID 379 (G): CA 46.390 46.390 46.916 -0.526 RESID 379 (G): H 8.283 8.283 8.552 -0.269 RESID 380 (A): N 123.157 123.157 124.992 -1.835 RESID 380 (A): HA 4.225 4.225 4.667 -0.442 RESID 380 (A): C 179.197 179.197 179.340 -0.143 RESID 380 (A): CA 54.058 54.058 54.111 -0.053 RESID 380 (A): CB 18.530 18.530 18.731 -0.201 RESID 380 (A): H 8.035 8.035 8.076 -0.041 RESID 381 (E): N 117.199 117.199 117.748 -0.549 RESID 381 (E): HA 4.176 4.176 4.123 0.053 RESID 381 (E): C 177.821 177.821 178.320 -0.499 RESID 381 (E): CA 58.066 58.066 57.766 0.300 RESID 381 (E): CB 29.613 29.613 29.762 -0.148 RESID 381 (E): H 8.147 8.147 8.062 0.085 RESID 382 (K): N 118.829 118.829 118.865 -0.036 RESID 382 (K): HA 4.192 4.192 4.241 -0.049 RESID 382 (K): C 177.686 177.686 177.606 0.080 RESID 382 (K): CA 58.066 58.066 57.916 0.150 RESID 382 (K): CB 32.605 32.605 33.151 -0.546 RESID 382 (K): H 7.910 7.910 7.837 0.073 RESID 383 (I): N 117.650 117.650 117.689 -0.039 RESID 383 (I): HA 4.087 4.087 4.063 0.024 RESID 383 (I): C 176.616 176.616 176.279 0.337 RESID 383 (I): CA 62.106 62.106 62.915 -0.809 RESID 383 (I): CB 38.325 38.325 39.423 -1.098 RESID 383 (I): H 7.627 7.627 8.486 -0.859 RESID 384 (K): N 122.040 122.040 115.768 6.272 RESID 384 (K): HA 4.263 4.263 4.618 -0.355 RESID 384 (K): C 176.565 176.565 174.006 2.559 RESID 384 (K): CA 56.919 56.919 55.926 0.993 RESID 384 (K): CB 32.800 32.800 34.736 -1.937 RESID 384 (K): H 7.880 7.880 7.658 0.222 RESID 385 (K): N 120.437 120.437 120.339 0.098 RESID 385 (K): HA 4.334 4.334 4.582 -0.248 RESID 385 (K): C 176.106 176.106 175.193 0.913 RESID 385 (K): CA 56.351 56.351 55.843 0.508 RESID 385 (K): CB 33.068 33.068 33.986 -0.918 RESID 385 (K): H 7.927 7.927 8.423 -0.496 RESID 386 (K): N 122.228 122.228 122.952 -0.724 RESID 386 (K): HA 4.327 4.327 4.638 -0.311 RESID 386 (K): C 175.325 175.325 176.906 -1.581 RESID 386 (K): CA 56.646 56.646 55.627 1.019 RESID 386 (K): CB 33.002 33.002 33.328 -0.326 RESID 386 (K): H 8.085 8.085 8.566 -0.481 N HA C CA CB H RESID -3 (H): ----- 0.282 -2.001 -0.540 -0.328 ----- RESID -2 (M): 3.051 0.452 1.164 -0.175 1.835 0.269 RESID -1 (A): 0.907 0.058 0.708 -0.194 -0.252 0.639 RESID 313 (R): 0.642 -0.187 -1.298 0.297 -0.737 -0.016 RESID 314 (Q): 0.340 0.015 -0.065 -0.096 1.325 -0.568 RESID 315 (K): 0.827 0.118 -0.756 -0.157 1.799 -0.117 RESID 316 (Y): 1.336 0.020 -0.371 0.278 1.992 0.552 RESID 317 (A): 1.042 0.504 -0.459 -0.936 0.817 1.033 RESID 318 (E): 0.515 0.191 -0.901 -0.138 0.089 0.497 RESID 319 (E): -0.377 0.103 -0.423 -0.057 -0.119 0.556 RESID 320 (E): 0.734 -0.009 -0.950 0.086 -0.069 -0.065 RESID 321 (L): 0.887 0.074 0.148 -0.642 0.799 -0.476 RESID 322 (E): -0.613 0.138 -0.447 -0.289 -0.270 -0.109 RESID 323 (Q): -0.551 -0.005 0.288 0.664 -0.281 -0.336 RESID 324 (V): 0.563 -0.070 -0.026 1.569 -0.258 -0.368 RESID 325 (R): -1.660 -0.030 0.782 0.251 0.042 0.032 RESID 326 (E): -0.580 0.023 -0.318 0.122 -0.032 -0.004 RESID 327 (A): 0.299 0.101 1.117 0.096 -1.158 -0.353 RESID 328 (L): 0.126 -0.071 0.608 0.033 -0.394 0.154 RESID 329 (R): 0.712 -0.353 0.573 1.413 0.614 0.096 RESID 330 (K): -1.484 -0.080 0.588 0.277 -0.204 -0.109 RESID 331 (A): 0.283 0.068 -0.559 -0.283 -0.181 0.082 RESID 332 (E): -1.055 -0.788 -1.069 -0.510 -1.131 -0.146 RESID 333 (K): -0.559 0.040 0.358 -1.021 -0.562 -0.409 RESID 334 (E): 0.596 0.077 0.413 -0.021 -0.613 -0.365 RESID 335 (L): -2.500 -0.050 0.727 0.803 0.803 -0.115 RESID 336 (E): -0.468 0.326 -0.523 -0.507 0.617 0.252 RESID 337 (S): -1.965 0.118 -2.325 -0.793 0.641 0.178 RESID 338 (H): -2.404 0.735 -2.670 -3.798 -1.093 -0.388 RESID 339 (S): 0.937 0.686 0.144 -0.644 0.566 -0.315 RESID 340 (S): 0.289 -0.032 -0.136 -1.019 0.698 0.530 RESID 341 (W): 0.524 -0.038 -1.390 -1.421 -0.696 0.157 RESID 342 (Y): 2.483 -0.148 -0.747 1.550 1.399 0.286 RESID 343 (A): 1.759 -0.042 ----- 0.291 -0.169 -0.579 RESID 344 (P): ----- -0.070 0.305 0.808 -0.567 ----- RESID 345 (E): -1.914 -0.049 -0.033 0.463 0.448 -0.151 RESID 346 (A): -0.777 -0.015 -0.101 0.003 0.240 0.109 RESID 347 (L): -2.764 -0.479 -0.130 0.040 -0.326 -0.380 RESID 348 (Q): -1.095 0.013 -0.062 0.339 0.031 -0.547 RESID 349 (K): -0.246 0.018 -0.510 0.458 -0.245 -0.242 RESID 350 (W): -2.424 -0.079 0.792 0.266 -0.317 -0.361 RESID 351 (L): -0.361 0.803 -0.662 1.022 0.877 -0.126 RESID 352 (Q): -2.651 0.070 -0.117 0.225 -0.453 -0.183 RESID 353 (L): 1.163 0.006 -0.512 0.086 0.792 -0.254 RESID 354 (T): -1.854 -0.235 -0.485 -0.786 0.277 -0.252 RESID 355 (H): -2.545 0.343 1.358 -1.196 -2.248 -0.358 RESID 356 (E): -0.975 0.022 0.121 0.305 -0.146 -0.156 RESID 357 (V): -0.328 -0.092 -0.471 -0.359 -0.177 0.022 RESID 358 (E): -1.521 -0.202 -0.839 -0.774 -0.288 0.025 RESID 359 (V): -1.337 0.240 -1.322 0.393 0.357 -0.110 RESID 360 (Q): -0.048 0.204 -0.205 -0.111 -0.254 -0.471 RESID 361 (Y): -0.698 0.054 -0.412 0.779 1.112 0.009 RESID 362 (Y): -2.186 0.488 0.280 0.546 -0.093 0.770 RESID 363 (N): 0.013 0.291 0.301 0.702 0.288 0.121 RESID 364 (I): 1.136 0.220 0.602 -0.865 -0.078 -0.312 RESID 365 (K): 1.463 -0.106 0.581 -0.292 -0.194 -0.447 RESID 366 (K): -1.018 0.081 ----- -0.096 0.723 0.236 RESID 367 (Q): ----- 0.200 0.194 -0.192 0.414 ----- RESID 368 (N): -0.110 0.139 -0.360 -0.462 0.094 -0.155 RESID 369 (A): 0.827 0.146 -0.282 -0.357 -0.102 -0.453 RESID 370 (E): 0.192 0.075 -0.593 0.569 0.427 0.009 RESID 371 (K): -1.988 0.142 -0.579 -0.045 -0.190 -0.104 RESID 372 (Q): -1.896 -0.054 -0.196 -0.050 0.432 -0.483 RESID 373 (L): -0.985 0.181 -0.767 -0.290 0.200 -0.528 RESID 374 (L): -0.336 0.060 0.964 -0.446 0.185 -0.071 RESID 375 (V): -0.971 0.170 0.718 -0.259 0.849 -0.378 RESID 376 (A): 1.637 0.187 0.277 -1.042 -0.064 -0.405 RESID 377 (K): -0.496 0.165 -0.482 -1.034 0.298 0.180 RESID 378 (E): 0.889 0.107 -0.617 -0.684 0.243 0.025 RESID 379 (G): 0.365 ----- -0.639 -0.526 ----- -0.269 RESID 380 (A): -1.835 -0.442 -0.143 -0.053 -0.201 -0.041 RESID 381 (E): -0.549 0.053 -0.499 0.300 -0.148 0.085 RESID 382 (K): -0.036 -0.049 0.080 0.150 -0.546 0.073 RESID 383 (I): -0.039 0.024 0.337 -0.809 -1.098 -0.859 RESID 384 (K): 6.272 -0.355 2.559 0.993 -1.937 0.222 RESID 385 (K): 0.098 -0.248 0.913 0.508 -0.918 -0.496 RESID 386 (K): -0.724 -0.311 -1.581 1.019 -0.326 -0.481 DATA CS_STAT_INFO N RMS: 1.477 ppm Count: 74 Average Difference: 0.216 +/- 1.471 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 79 Average Difference: -0.056 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 75 Average Difference: 0.160 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 78 Average Difference: 0.077 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 77 Average Difference: -0.038 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 74 Average Difference: 0.091 +/- 0.348 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -4 (S): HA 4.521 4.521 4.781 -0.260 RESID -4 (S): CA 58.261 58.261 58.075 0.186 RESID -4 (S): CB 64.002 64.002 63.326 0.676 RESID -3 (H): HA 4.717 4.717 4.438 0.279 RESID -3 (H): C 174.662 174.662 174.955 -0.293 RESID -3 (H): CA 56.091 56.091 56.535 -0.444 RESID -3 (H): CB 29.675 29.675 30.366 -0.691 RESID -2 (M): N 121.235 121.235 114.835 6.400 RESID -2 (M): HA 4.462 4.462 4.195 0.267 RESID -2 (M): C 175.834 175.834 175.008 0.826 RESID -2 (M): CA 55.717 55.717 55.347 0.370 RESID -2 (M): CB 32.983 32.983 29.931 3.052 RESID -2 (M): H 8.348 8.348 8.304 0.044 RESID -1 (A): N 124.911 124.911 123.167 1.744 RESID -1 (A): HA 4.361 4.361 4.133 0.228 RESID -1 (A): C 177.770 177.770 176.401 1.369 RESID -1 (A): CA 52.906 52.906 52.281 0.625 RESID -1 (A): CB 19.137 19.137 17.929 1.208 RESID -1 (A): H 8.329 8.329 8.223 0.106 RESID 313 (R): N 121.917 121.917 122.717 -0.800 RESID 313 (R): HA 4.314 4.314 4.417 -0.103 RESID 313 (R): C 176.819 176.819 176.790 0.029 RESID 313 (R): CA 57.182 57.182 56.881 0.301 RESID 313 (R): CB 30.431 30.431 30.860 -0.429 RESID 313 (R): H 8.258 8.258 8.641 -0.383 RESID 314 (Q): N 119.974 119.974 119.350 0.624 RESID 314 (Q): HA 4.248 4.248 4.125 0.123 RESID 314 (Q): C 176.361 176.361 176.060 0.301 RESID 314 (Q): CA 57.197 57.197 55.919 1.278 RESID 314 (Q): CB 29.056 29.056 27.228 1.828 RESID 314 (Q): H 8.187 8.187 8.518 -0.331 RESID 315 (K): N 120.673 120.673 121.056 -0.383 RESID 315 (K): HA 4.212 4.212 3.978 0.234 RESID 315 (K): C 177.006 177.006 177.910 -0.904 RESID 315 (K): CA 57.392 57.392 58.554 -1.162 RESID 315 (K): CB 32.865 32.865 31.164 1.701 RESID 315 (K): H 8.038 8.038 8.388 -0.350 RESID 316 (Y): N 119.387 119.387 117.664 1.723 RESID 316 (Y): HA 4.561 4.561 4.854 -0.293 RESID 316 (Y): C 176.683 176.683 177.170 -0.487 RESID 316 (Y): CA 58.656 58.656 57.943 0.713 RESID 316 (Y): CB 38.555 38.555 36.901 1.654 RESID 316 (Y): H 8.015 8.015 7.555 0.460 RESID 317 (A): N 123.397 123.397 122.365 1.032 RESID 317 (A): HA 4.270 4.270 3.790 0.480 RESID 317 (A): C 179.078 179.078 179.409 -0.331 RESID 317 (A): CA 54.082 54.082 55.082 -1.000 RESID 317 (A): CB 18.580 18.580 17.643 0.937 RESID 317 (A): H 8.289 8.289 7.597 0.692 RESID 318 (E): N 118.248 118.248 117.758 0.490 RESID 318 (E): HA 4.045 4.045 3.880 0.165 RESID 318 (E): C 178.246 178.246 178.905 -0.659 RESID 318 (E): CA 59.704 59.704 59.772 -0.068 RESID 318 (E): CB 29.362 29.362 29.109 0.253 RESID 318 (E): H 8.518 8.518 7.776 0.742 RESID 319 (E): N 119.028 119.028 119.440 -0.412 RESID 319 (E): HA 4.146 4.146 4.065 0.081 RESID 319 (E): C 178.908 178.908 179.219 -0.311 RESID 319 (E): CA 59.230 59.230 59.550 -0.320 RESID 319 (E): CB 29.337 29.337 28.799 0.538 RESID 319 (E): H 8.294 8.294 7.705 0.589 RESID 320 (E): N 119.863 119.863 119.073 0.790 RESID 320 (E): HA 4.114 4.114 4.081 0.033 RESID 320 (E): C 178.467 178.467 179.430 -0.963 RESID 320 (E): CA 59.230 59.230 59.248 -0.018 RESID 320 (E): CB 29.334 29.334 29.318 0.016 RESID 320 (E): H 8.129 8.129 8.349 -0.220 RESID 321 (L): N 119.201 119.201 117.859 1.342 RESID 321 (L): HA 4.180 4.180 4.098 0.082 RESID 321 (L): C 179.401 179.401 179.168 0.233 RESID 321 (L): CA 57.849 57.849 58.348 -0.499 RESID 321 (L): CB 41.682 41.682 40.839 0.843 RESID 321 (L): H 8.046 8.046 8.421 -0.375 RESID 322 (E): N 118.917 118.917 119.688 -0.771 RESID 322 (E): HA 4.127 4.127 3.950 0.177 RESID 322 (E): C 178.942 178.942 179.460 -0.518 RESID 322 (E): CA 59.319 59.319 59.538 -0.219 RESID 322 (E): CB 28.763 28.763 28.986 -0.223 RESID 322 (E): H 8.076 8.076 8.092 -0.016 RESID 323 (Q): N 118.136 118.136 118.493 -0.357 RESID 323 (Q): HA 4.131 4.131 4.114 0.017 RESID 323 (Q): C 179.146 179.146 178.709 0.437 RESID 323 (Q): CA 59.052 59.052 58.334 0.718 RESID 323 (Q): CB 28.290 28.290 28.450 -0.160 RESID 323 (Q): H 7.837 7.837 8.651 -0.814 RESID 324 (V): N 121.469 121.469 120.811 0.658 RESID 324 (V): HA 3.694 3.694 3.759 -0.065 RESID 324 (V): C 177.431 177.431 177.728 -0.297 RESID 324 (V): CA 66.456 66.456 65.120 1.336 RESID 324 (V): CB 31.540 31.540 31.313 0.227 RESID 324 (V): H 8.019 8.019 8.423 -0.404 RESID 325 (R): N 119.067 119.067 120.949 -1.882 RESID 325 (R): HA 3.869 3.869 3.931 -0.062 RESID 325 (R): C 178.908 178.908 178.012 0.896 RESID 325 (R): CA 60.402 60.402 60.423 -0.021 RESID 325 (R): CB 30.135 30.135 30.191 -0.056 RESID 325 (R): H 8.382 8.382 8.136 0.246 RESID 326 (E): N 117.907 117.907 118.905 -0.998 RESID 326 (E): HA 4.167 4.167 4.118 0.049 RESID 326 (E): C 178.620 178.620 178.885 -0.265 RESID 326 (E): CA 59.052 59.052 59.025 0.027 RESID 326 (E): CB 29.176 29.176 28.795 0.381 RESID 326 (E): H 8.086 8.086 8.093 -0.007 RESID 327 (A): N 123.254 123.254 122.095 1.159 RESID 327 (A): HA 4.164 4.164 4.173 -0.009 RESID 327 (A): C 180.845 180.845 179.629 1.216 RESID 327 (A): CA 55.352 55.352 54.895 0.457 RESID 327 (A): CB 17.593 17.593 18.545 -0.952 RESID 327 (A): H 8.012 8.012 8.615 -0.603 RESID 328 (L): N 119.188 119.188 119.422 -0.234 RESID 328 (L): HA 4.194 4.194 4.225 -0.031 RESID 328 (L): C 179.537 179.537 178.865 0.672 RESID 328 (L): CA 57.927 57.927 57.661 0.266 RESID 328 (L): CB 41.590 41.590 41.892 -0.301 RESID 328 (L): H 8.547 8.547 8.102 0.445 RESID 329 (R): N 120.052 120.052 119.473 0.579 RESID 329 (R): HA 4.197 4.197 4.081 0.116 RESID 329 (R): C 179.435 179.435 178.525 0.910 RESID 329 (R): CA 59.445 59.445 59.238 0.207 RESID 329 (R): CB 30.075 30.075 29.454 0.621 RESID 329 (R): H 8.255 8.255 8.282 -0.027 RESID 330 (K): N 119.711 119.711 120.603 -0.892 RESID 330 (K): HA 4.013 4.013 3.980 0.033 RESID 330 (K): C 178.976 178.976 178.464 0.512 RESID 330 (K): CA 59.849 59.849 59.612 0.237 RESID 330 (K): CB 32.230 32.230 32.392 -0.163 RESID 330 (K): H 8.070 8.070 8.002 0.068 RESID 331 (A): N 122.193 122.193 121.345 0.848 RESID 331 (A): HA 4.125 4.125 3.977 0.148 RESID 331 (A): C 179.282 179.282 179.730 -0.448 RESID 331 (A): CA 54.961 54.961 55.213 -0.252 RESID 331 (A): CB 17.874 17.874 18.107 -0.233 RESID 331 (A): H 8.157 8.157 8.060 0.097 RESID 332 (E): N 117.825 117.825 118.724 -0.899 RESID 332 (E): HA 3.579 3.579 4.365 -0.786 RESID 332 (E): C 178.110 178.110 178.869 -0.759 RESID 332 (E): CA 59.676 59.676 60.035 -0.359 RESID 332 (E): CB 28.755 28.755 29.745 -0.990 RESID 332 (E): H 8.327 8.327 8.411 -0.084 RESID 333 (K): N 117.578 117.578 120.190 -2.612 RESID 333 (K): HA 4.062 4.062 4.221 -0.159 RESID 333 (K): C 179.622 179.622 178.947 0.675 RESID 333 (K): CA 58.316 58.316 59.472 -1.156 RESID 333 (K): CB 31.671 31.671 32.721 -1.050 RESID 333 (K): H 7.729 7.729 8.159 -0.430 RESID 334 (E): N 120.301 120.301 119.540 0.761 RESID 334 (E): HA 4.135 4.135 3.876 0.259 RESID 334 (E): C 179.078 179.078 178.643 0.435 RESID 334 (E): CA 58.874 58.874 58.722 0.152 RESID 334 (E): CB 28.957 28.957 28.931 0.026 RESID 334 (E): H 7.926 7.926 8.059 -0.133 RESID 335 (L): N 120.877 120.877 123.120 -2.243 RESID 335 (L): HA 3.969 3.969 3.828 0.141 RESID 335 (L): C 179.061 179.061 178.300 0.761 RESID 335 (L): CA 57.901 57.901 57.121 0.780 RESID 335 (L): CB 41.515 41.515 40.625 0.890 RESID 335 (L): H 8.181 8.181 8.282 -0.101 RESID 336 (E): N 117.199 117.199 117.341 -0.142 RESID 336 (E): HA 3.984 3.984 3.802 0.182 RESID 336 (E): C 178.263 178.263 178.466 -0.203 RESID 336 (E): CA 58.625 58.625 58.867 -0.242 RESID 336 (E): CB 29.368 29.368 29.087 0.281 RESID 336 (E): H 8.139 8.139 8.004 0.135 RESID 337 (S): N 112.635 112.635 114.370 -1.735 RESID 337 (S): HA 4.334 4.334 4.330 0.004 RESID 337 (S): C 174.747 174.747 176.297 -1.550 RESID 337 (S): CA 59.888 59.888 61.468 -1.580 RESID 337 (S): CB 63.634 63.634 63.654 -0.021 RESID 337 (S): H 7.787 7.787 7.471 0.316 RESID 338 (H): N 118.553 118.553 121.130 -2.577 RESID 338 (H): HA 4.754 4.754 4.064 0.690 RESID 338 (H): C 174.730 174.730 177.226 -2.496 RESID 338 (H): CA 55.223 55.223 57.679 -2.456 RESID 338 (H): CB 28.533 28.533 29.921 -1.388 RESID 338 (H): H 7.829 7.829 8.331 -0.502 RESID 339 (S): N 115.449 115.449 115.788 -0.339 RESID 339 (S): HA 4.341 4.341 3.319 1.022 RESID 339 (S): C 175.087 175.087 175.932 -0.845 RESID 339 (S): CA 60.223 60.223 61.005 -0.782 RESID 339 (S): CB 63.446 63.446 62.536 0.910 RESID 339 (S): H 7.968 7.968 8.449 -0.481 RESID 340 (S): N 115.492 115.492 117.034 -1.542 RESID 340 (S): HA 4.422 4.422 4.408 0.014 RESID 340 (S): C 174.509 174.509 175.135 -0.626 RESID 340 (S): CA 59.193 59.193 60.324 -1.131 RESID 340 (S): CB 63.502 63.502 62.527 0.975 RESID 340 (S): H 8.130 8.130 8.063 0.067 RESID 341 (W): N 121.143 121.143 120.084 1.059 RESID 341 (W): HA 4.598 4.598 4.572 0.026 RESID 341 (W): C 175.444 175.444 176.321 -0.877 RESID 341 (W): CA 57.187 57.187 58.156 -0.969 RESID 341 (W): CB 29.442 29.442 29.488 -0.046 RESID 341 (W): H 7.940 7.940 8.047 -0.107 RESID 342 (Y): N 118.917 118.917 114.514 4.403 RESID 342 (Y): HA 4.574 4.574 4.838 -0.264 RESID 342 (Y): C 174.577 174.577 174.288 0.289 RESID 342 (Y): CA 57.251 57.251 55.003 2.248 RESID 342 (Y): CB 39.425 39.425 38.264 1.161 RESID 342 (Y): H 7.495 7.495 7.216 0.279 RESID 343 (A): N 125.090 125.090 122.936 2.154 RESID 343 (A): HA 4.552 4.552 4.785 -0.233 RESID 343 (A): CA 51.139 51.139 50.150 0.989 RESID 343 (A): CB 17.985 17.985 18.448 -0.463 RESID 343 (A): H 7.923 7.923 8.623 -0.700 RESID 344 (P): HA 4.296 4.296 4.389 -0.093 RESID 344 (P): C 178.280 178.280 177.948 0.332 RESID 344 (P): CA 65.382 65.382 64.382 1.000 RESID 344 (P): CB 31.493 31.493 32.096 -0.603 RESID 345 (E): N 117.313 117.313 119.579 -2.266 RESID 345 (E): HA 4.111 4.111 4.134 -0.023 RESID 345 (E): C 178.144 178.144 178.209 -0.065 RESID 345 (E): CA 59.592 59.592 59.249 0.342 RESID 345 (E): CB 28.923 28.923 28.428 0.495 RESID 345 (E): H 8.810 8.810 8.957 -0.147 RESID 346 (A): N 121.742 121.742 122.359 -0.617 RESID 346 (A): HA 4.152 4.152 4.166 -0.014 RESID 346 (A): C 179.384 179.384 179.520 -0.136 RESID 346 (A): CA 54.977 54.977 55.067 -0.090 RESID 346 (A): CB 18.480 18.480 18.185 0.295 RESID 346 (A): H 7.854 7.854 7.899 -0.045 RESID 347 (L): N 118.053 118.053 120.442 -2.389 RESID 347 (L): HA 3.829 3.829 4.245 -0.416 RESID 347 (L): C 178.654 178.654 178.631 0.023 RESID 347 (L): CA 58.166 58.166 58.142 0.024 RESID 347 (L): CB 41.714 41.714 42.077 -0.363 RESID 347 (L): H 7.731 7.731 8.147 -0.416 RESID 348 (Q): N 118.359 118.359 119.116 -0.757 RESID 348 (Q): HA 4.026 4.026 3.971 0.055 RESID 348 (Q): C 178.586 178.586 178.437 0.149 RESID 348 (Q): CA 59.631 59.631 59.732 -0.101 RESID 348 (Q): CB 28.347 28.347 28.538 -0.192 RESID 348 (Q): H 8.070 8.070 8.580 -0.510 RESID 349 (K): N 118.713 118.713 120.795 -2.082 RESID 349 (K): HA 4.130 4.130 4.059 0.071 RESID 349 (K): C 178.331 178.331 178.843 -0.512 RESID 349 (K): CA 59.113 59.113 59.715 -0.602 RESID 349 (K): CB 31.832 31.832 32.524 -0.692 RESID 349 (K): H 7.892 7.892 8.251 -0.359 RESID 350 (W): N 120.914 120.914 122.041 -1.127 RESID 350 (W): HA 4.265 4.265 4.315 -0.050 RESID 350 (W): C 179.095 179.095 178.246 0.849 RESID 350 (W): CA 61.446 61.446 61.092 0.354 RESID 350 (W): CB 29.068 29.068 29.442 -0.374 RESID 350 (W): H 8.231 8.231 8.401 -0.170 RESID 351 (L): N 120.893 120.893 121.211 -0.318 RESID 351 (L): HA 4.191 4.191 3.395 0.796 RESID 351 (L): C 178.484 178.484 179.142 -0.658 RESID 351 (L): CA 57.888 57.888 56.831 1.057 RESID 351 (L): CB 41.629 41.629 40.845 0.784 RESID 351 (L): H 8.763 8.763 8.839 -0.076 RESID 352 (Q): N 116.806 116.806 119.165 -2.359 RESID 352 (Q): HA 4.035 4.035 3.945 0.090 RESID 352 (Q): C 178.603 178.603 178.585 0.018 RESID 352 (Q): CA 59.397 59.397 59.346 0.051 RESID 352 (Q): CB 28.288 28.288 28.759 -0.471 RESID 352 (Q): H 8.027 8.027 8.437 -0.410 RESID 353 (L): N 120.958 120.958 119.631 1.327 RESID 353 (L): HA 4.118 4.118 4.101 0.017 RESID 353 (L): C 178.654 178.654 179.061 -0.407 RESID 353 (L): CA 58.294 58.294 58.186 0.108 RESID 353 (L): CB 42.009 42.009 41.626 0.383 RESID 353 (L): H 8.329 8.329 8.320 0.009 RESID 354 (T): N 111.769 111.769 114.514 -2.745 RESID 354 (T): HA 3.629 3.629 3.831 -0.202 RESID 354 (T): C 176.038 176.038 176.813 -0.775 RESID 354 (T): CA 66.424 66.424 67.273 -0.849 RESID 354 (T): CB 68.479 68.479 68.087 0.392 RESID 354 (T): H 8.176 8.176 8.520 -0.344 RESID 355 (H): N 118.801 118.801 121.197 -2.396 RESID 355 (H): HA 4.431 4.431 4.327 0.104 RESID 355 (H): C 178.586 178.586 177.066 1.520 RESID 355 (H): CA 59.087 59.087 59.440 -0.352 RESID 355 (H): CB 27.969 27.969 29.789 -1.820 RESID 355 (H): H 8.091 8.091 8.199 -0.108 RESID 356 (E): N 119.019 119.019 120.328 -1.309 RESID 356 (E): HA 3.984 3.984 3.974 0.010 RESID 356 (E): C 179.129 179.129 178.970 0.159 RESID 356 (E): CA 59.448 59.448 59.311 0.137 RESID 356 (E): CB 28.901 28.901 28.941 -0.040 RESID 356 (E): H 8.050 8.050 8.182 -0.132 RESID 357 (V): N 119.455 119.455 119.465 -0.010 RESID 357 (V): HA 3.591 3.591 3.710 -0.119 RESID 357 (V): C 177.516 177.516 178.024 -0.508 RESID 357 (V): CA 66.685 66.685 66.608 0.077 RESID 357 (V): CB 31.526 31.526 31.136 0.390 RESID 357 (V): H 8.196 8.196 8.241 -0.045 RESID 358 (E): N 119.514 119.514 121.307 -1.793 RESID 358 (E): HA 4.106 4.106 4.256 -0.150 RESID 358 (E): C 178.263 178.263 179.046 -0.783 RESID 358 (E): CA 59.453 59.453 60.231 -0.778 RESID 358 (E): CB 29.347 29.347 29.623 -0.276 RESID 358 (E): H 8.002 8.002 8.033 -0.031 RESID 359 (V): N 118.478 118.478 119.901 -1.423 RESID 359 (V): HA 3.694 3.694 3.423 0.271 RESID 359 (V): C 177.040 177.040 178.440 -1.400 RESID 359 (V): CA 66.626 66.626 66.168 0.458 RESID 359 (V): CB 31.684 31.684 31.333 0.351 RESID 359 (V): H 8.071 8.071 8.241 -0.170 RESID 360 (Q): N 119.545 119.545 119.400 0.145 RESID 360 (Q): HA 4.205 4.205 3.985 0.220 RESID 360 (Q): C 178.331 178.331 178.578 -0.247 RESID 360 (Q): CA 58.545 58.545 58.889 -0.344 RESID 360 (Q): CB 28.031 28.031 28.399 -0.368 RESID 360 (Q): H 8.042 8.042 8.514 -0.472 RESID 361 (Y): N 120.168 120.168 120.314 -0.146 RESID 361 (Y): HA 4.145 4.145 4.112 0.033 RESID 361 (Y): C 177.176 177.176 177.609 -0.433 RESID 361 (Y): CA 61.552 61.552 60.753 0.799 RESID 361 (Y): CB 38.384 38.384 37.486 0.898 RESID 361 (Y): H 8.710 8.710 8.612 0.098 RESID 362 (Y): N 118.639 118.639 121.131 -2.492 RESID 362 (Y): HA 4.028 4.028 3.436 0.592 RESID 362 (Y): C 177.686 177.686 177.374 0.312 RESID 362 (Y): CA 61.787 61.787 61.584 0.203 RESID 362 (Y): CB 37.755 37.755 38.058 -0.303 RESID 362 (Y): H 8.433 8.433 7.737 0.696 RESID 363 (N): N 117.878 117.878 117.034 0.844 RESID 363 (N): HA 4.398 4.398 4.165 0.233 RESID 363 (N): C 177.940 177.940 177.894 0.046 RESID 363 (N): CA 56.601 56.601 55.854 0.747 RESID 363 (N): CB 38.384 38.384 38.170 0.214 RESID 363 (N): H 8.311 8.311 8.279 0.032 RESID 364 (I): N 121.461 121.461 121.101 0.360 RESID 364 (I): HA 3.774 3.774 3.632 0.142 RESID 364 (I): C 178.212 178.212 177.323 0.889 RESID 364 (I): CA 64.769 64.769 66.120 -1.351 RESID 364 (I): CB 37.884 37.884 37.857 0.027 RESID 364 (I): H 8.189 8.189 8.439 -0.250 RESID 365 (K): N 120.817 120.817 119.544 1.273 RESID 365 (K): HA 3.913 3.913 3.986 -0.073 RESID 365 (K): C 179.401 179.401 178.942 0.459 RESID 365 (K): CA 59.156 59.156 59.465 -0.309 RESID 365 (K): CB 31.694 31.694 31.833 -0.139 RESID 365 (K): H 8.100 8.100 8.463 -0.363 RESID 366 (K): N 120.285 120.285 120.765 -0.480 RESID 366 (K): HA 3.956 3.956 3.867 0.089 RESID 366 (K): CA 59.319 59.319 59.437 -0.118 RESID 366 (K): CB 32.315 32.315 31.562 0.753 RESID 366 (K): H 8.317 8.317 8.168 0.149 RESID 367 (Q): HA 4.130 4.130 3.977 0.153 RESID 367 (Q): C 178.586 178.586 178.832 -0.246 RESID 367 (Q): CA 58.629 58.629 58.452 0.177 RESID 367 (Q): CB 28.663 28.663 28.128 0.535 RESID 368 (N): N 117.903 117.903 119.275 -1.372 RESID 368 (N): HA 4.523 4.523 4.397 0.126 RESID 368 (N): C 177.125 177.125 177.585 -0.460 RESID 368 (N): CA 55.845 55.845 56.223 -0.378 RESID 368 (N): CB 38.525 38.525 37.936 0.589 RESID 368 (N): H 8.286 8.286 8.590 -0.304 RESID 369 (A): N 123.422 123.422 122.901 0.521 RESID 369 (A): HA 4.174 4.174 4.037 0.137 RESID 369 (A): C 179.690 179.690 179.952 -0.262 RESID 369 (A): CA 55.001 55.001 55.228 -0.227 RESID 369 (A): CB 18.062 18.062 18.132 -0.070 RESID 369 (A): H 8.127 8.127 8.527 -0.400 RESID 370 (E): N 117.752 117.752 118.330 -0.578 RESID 370 (E): HA 4.035 4.035 3.976 0.059 RESID 370 (E): C 178.535 178.535 179.348 -0.813 RESID 370 (E): CA 59.314 59.314 59.379 -0.065 RESID 370 (E): CB 29.254 29.254 29.341 -0.087 RESID 370 (E): H 8.267 8.267 8.411 -0.144 RESID 371 (K): N 118.542 118.542 118.947 -0.405 RESID 371 (K): HA 4.094 4.094 3.960 0.134 RESID 371 (K): C 178.246 178.246 178.958 -0.712 RESID 371 (K): CA 59.319 59.319 59.098 0.221 RESID 371 (K): CB 32.321 32.321 32.089 0.232 RESID 371 (K): H 7.961 7.961 8.078 -0.117 RESID 372 (Q): N 116.974 116.974 120.627 -3.653 RESID 372 (Q): HA 4.078 4.078 4.092 -0.014 RESID 372 (Q): C 178.314 178.314 178.228 0.086 RESID 372 (Q): CA 58.522 58.522 58.242 0.279 RESID 372 (Q): CB 28.409 28.409 28.099 0.309 RESID 372 (Q): H 7.913 7.913 8.257 -0.344 RESID 373 (L): N 120.206 120.206 120.176 0.030 RESID 373 (L): HA 4.135 4.135 3.916 0.219 RESID 373 (L): C 178.569 178.569 179.291 -0.722 RESID 373 (L): CA 57.501 57.501 57.892 -0.390 RESID 373 (L): CB 41.795 41.795 41.575 0.220 RESID 373 (L): H 7.940 7.940 8.445 -0.505 RESID 374 (L): N 119.726 119.726 119.779 -0.053 RESID 374 (L): HA 4.085 4.085 4.055 0.030 RESID 374 (L): C 179.197 179.197 178.834 0.363 RESID 374 (L): CA 57.659 57.659 58.084 -0.425 RESID 374 (L): CB 41.743 41.743 41.666 0.077 RESID 374 (L): H 7.912 7.912 7.975 -0.063 RESID 375 (V): N 118.393 118.393 119.369 -0.976 RESID 375 (V): HA 3.840 3.840 3.688 0.152 RESID 375 (V): C 178.331 178.331 177.202 1.129 RESID 375 (V): CA 65.312 65.312 65.791 -0.479 RESID 375 (V): CB 31.917 31.917 31.593 0.324 RESID 375 (V): H 7.951 7.951 8.359 -0.408 RESID 376 (A): N 123.662 123.662 121.989 1.673 RESID 376 (A): HA 4.227 4.227 4.070 0.157 RESID 376 (A): C 179.605 179.605 179.223 0.382 RESID 376 (A): CA 54.242 54.242 55.356 -1.114 RESID 376 (A): CB 18.281 18.281 18.210 0.071 RESID 376 (A): H 7.987 7.987 8.603 -0.616 RESID 377 (K): N 119.027 119.027 119.550 -0.523 RESID 377 (K): HA 4.144 4.144 3.962 0.182 RESID 377 (K): C 178.314 178.314 178.704 -0.390 RESID 377 (K): CA 58.634 58.634 59.724 -1.090 RESID 377 (K): CB 32.704 32.704 32.365 0.339 RESID 377 (K): H 8.257 8.257 8.011 0.246 RESID 378 (E): N 119.232 119.232 118.648 0.584 RESID 378 (E): HA 4.139 4.139 4.012 0.127 RESID 378 (E): C 178.637 178.637 179.093 -0.456 RESID 378 (E): CA 58.573 58.573 59.410 -0.837 RESID 378 (E): CB 29.501 29.501 29.350 0.151 RESID 378 (E): H 8.303 8.303 8.043 0.260 RESID 379 (G): N 107.435 107.435 106.913 0.522 RESID 379 (G): C 175.189 175.189 176.000 -0.811 RESID 379 (G): CA 46.390 46.390 47.080 -0.690 RESID 379 (G): H 8.283 8.283 8.588 -0.305 RESID 380 (A): N 123.157 123.157 125.171 -2.014 RESID 380 (A): HA 4.225 4.225 4.594 -0.369 RESID 380 (A): C 179.197 179.197 179.072 0.125 RESID 380 (A): CA 54.058 54.058 54.535 -0.477 RESID 380 (A): CB 18.530 18.530 18.801 -0.271 RESID 380 (A): H 8.035 8.035 8.166 -0.131 RESID 381 (E): N 117.199 117.199 116.864 0.335 RESID 381 (E): HA 4.176 4.176 4.113 0.063 RESID 381 (E): C 177.821 177.821 178.563 -0.742 RESID 381 (E): CA 58.066 58.066 58.339 -0.273 RESID 381 (E): CB 29.613 29.613 29.524 0.089 RESID 381 (E): H 8.147 8.147 8.033 0.114 RESID 382 (K): N 118.829 118.829 118.946 -0.117 RESID 382 (K): HA 4.192 4.192 4.238 -0.046 RESID 382 (K): C 177.686 177.686 178.357 -0.671 RESID 382 (K): CA 58.066 58.066 58.709 -0.643 RESID 382 (K): CB 32.605 32.605 33.400 -0.795 RESID 382 (K): H 7.910 7.910 7.815 0.095 RESID 383 (I): N 117.650 117.650 117.395 0.255 RESID 383 (I): HA 4.087 4.087 3.964 0.123 RESID 383 (I): C 176.616 176.616 176.669 -0.053 RESID 383 (I): CA 62.106 62.106 63.336 -1.230 RESID 383 (I): CB 38.325 38.325 38.953 -0.628 RESID 383 (I): H 7.627 7.627 8.375 -0.748 RESID 384 (K): N 122.040 122.040 114.321 7.719 RESID 384 (K): HA 4.263 4.263 4.440 -0.177 RESID 384 (K): C 176.565 176.565 174.476 2.089 RESID 384 (K): CA 56.919 56.919 55.683 1.236 RESID 384 (K): CB 32.800 32.800 34.409 -1.609 RESID 384 (K): H 7.880 7.880 7.725 0.155 RESID 385 (K): N 120.437 120.437 119.227 1.210 RESID 385 (K): HA 4.334 4.334 4.602 -0.268 RESID 385 (K): C 176.106 176.106 174.929 1.177 RESID 385 (K): CA 56.351 56.351 55.267 1.084 RESID 385 (K): CB 33.068 33.068 33.114 -0.046 RESID 385 (K): H 7.927 7.927 8.171 -0.244 RESID 386 (K): N 122.228 122.228 120.046 2.182 RESID 386 (K): HA 4.327 4.327 4.480 -0.153 RESID 386 (K): C 175.325 175.325 177.184 -1.859 RESID 386 (K): CA 56.646 56.646 56.010 0.636 RESID 386 (K): CB 33.002 33.002 32.611 0.391 RESID 386 (K): H 8.085 8.085 8.257 -0.172 N HA C CA CB H RESID -3 (H): ----- 0.279 -0.293 -0.444 -0.691 ----- RESID -2 (M): 6.400 0.267 0.826 0.370 3.052 0.044 RESID -1 (A): 1.744 0.228 1.369 0.625 1.208 0.106 RESID 313 (R): -0.800 -0.103 0.029 0.301 -0.429 -0.383 RESID 314 (Q): 0.624 0.123 0.301 1.278 1.828 -0.331 RESID 315 (K): -0.383 0.234 -0.904 -1.162 1.701 -0.350 RESID 316 (Y): 1.723 -0.293 -0.487 0.713 1.654 0.460 RESID 317 (A): 1.032 0.480 -0.331 -1.000 0.937 0.692 RESID 318 (E): 0.490 0.165 -0.659 -0.068 0.253 0.742 RESID 319 (E): -0.412 0.081 -0.311 -0.320 0.538 0.589 RESID 320 (E): 0.790 0.033 -0.963 -0.018 0.016 -0.220 RESID 321 (L): 1.342 0.082 0.233 -0.499 0.843 -0.375 RESID 322 (E): -0.771 0.177 -0.518 -0.219 -0.223 -0.016 RESID 323 (Q): -0.357 0.017 0.437 0.718 -0.160 -0.814 RESID 324 (V): 0.658 -0.065 -0.297 1.336 0.227 -0.404 RESID 325 (R): -1.882 -0.062 0.896 -0.021 -0.056 0.246 RESID 326 (E): -0.998 0.049 -0.265 0.027 0.381 -0.007 RESID 327 (A): 1.159 -0.009 1.216 0.457 -0.952 -0.603 RESID 328 (L): -0.234 -0.031 0.672 0.266 -0.301 0.445 RESID 329 (R): 0.579 0.116 0.910 0.207 0.621 -0.027 RESID 330 (K): -0.892 0.033 0.512 0.237 -0.163 0.068 RESID 331 (A): 0.848 0.148 -0.448 -0.252 -0.233 0.097 RESID 332 (E): -0.899 -0.786 -0.759 -0.359 -0.990 -0.084 RESID 333 (K): -2.612 -0.159 0.675 -1.156 -1.050 -0.430 RESID 334 (E): 0.761 0.259 0.435 0.152 0.026 -0.133 RESID 335 (L): -2.243 0.141 0.761 0.780 0.890 -0.101 RESID 336 (E): -0.142 0.182 -0.203 -0.242 0.281 0.135 RESID 337 (S): -1.735 0.004 -1.550 -1.580 -0.021 0.316 RESID 338 (H): -2.577 0.690 -2.496 -2.456 -1.388 -0.502 RESID 339 (S): -0.339 1.022 -0.845 -0.782 0.910 -0.481 RESID 340 (S): -1.542 0.014 -0.626 -1.131 0.975 0.067 RESID 341 (W): 1.059 0.026 -0.877 -0.969 -0.046 -0.107 RESID 342 (Y): 4.403 -0.264 0.289 2.248 1.161 0.279 RESID 343 (A): 2.154 -0.233 ----- 0.989 -0.463 -0.700 RESID 344 (P): ----- -0.093 0.332 1.000 -0.603 ----- RESID 345 (E): -2.266 -0.023 -0.065 0.342 0.495 -0.147 RESID 346 (A): -0.617 -0.014 -0.136 -0.090 0.295 -0.045 RESID 347 (L): -2.389 -0.416 0.023 0.024 -0.363 -0.416 RESID 348 (Q): -0.757 0.055 0.149 -0.101 -0.192 -0.510 RESID 349 (K): -2.082 0.071 -0.512 -0.602 -0.692 -0.359 RESID 350 (W): -1.127 -0.050 0.849 0.354 -0.374 -0.170 RESID 351 (L): -0.318 0.796 -0.658 1.057 0.784 -0.076 RESID 352 (Q): -2.359 0.090 0.018 0.051 -0.471 -0.410 RESID 353 (L): 1.327 0.017 -0.407 0.108 0.383 0.009 RESID 354 (T): -2.745 -0.202 -0.775 -0.849 0.392 -0.344 RESID 355 (H): -2.396 0.104 1.520 -0.352 -1.820 -0.108 RESID 356 (E): -1.309 0.010 0.159 0.137 -0.040 -0.132 RESID 357 (V): -0.010 -0.119 -0.508 0.077 0.390 -0.045 RESID 358 (E): -1.793 -0.150 -0.783 -0.778 -0.276 -0.031 RESID 359 (V): -1.423 0.271 -1.400 0.458 0.351 -0.170 RESID 360 (Q): 0.145 0.220 -0.247 -0.344 -0.368 -0.472 RESID 361 (Y): -0.146 0.033 -0.433 0.799 0.898 0.098 RESID 362 (Y): -2.492 0.592 0.312 0.203 -0.303 0.696 RESID 363 (N): 0.844 0.233 0.046 0.747 0.214 0.032 RESID 364 (I): 0.360 0.142 0.889 -1.351 0.027 -0.250 RESID 365 (K): 1.273 -0.073 0.459 -0.309 -0.139 -0.363 RESID 366 (K): -0.480 0.089 ----- -0.118 0.753 0.149 RESID 367 (Q): ----- 0.153 -0.246 0.177 0.535 ----- RESID 368 (N): -1.372 0.126 -0.460 -0.378 0.589 -0.304 RESID 369 (A): 0.521 0.137 -0.262 -0.227 -0.070 -0.400 RESID 370 (E): -0.578 0.059 -0.813 -0.065 -0.087 -0.144 RESID 371 (K): -0.405 0.134 -0.712 0.221 0.232 -0.117 RESID 372 (Q): -3.653 -0.014 0.086 0.279 0.309 -0.344 RESID 373 (L): 0.030 0.219 -0.722 -0.390 0.220 -0.505 RESID 374 (L): -0.053 0.030 0.363 -0.425 0.077 -0.063 RESID 375 (V): -0.976 0.152 1.129 -0.479 0.324 -0.408 RESID 376 (A): 1.673 0.157 0.382 -1.114 0.071 -0.616 RESID 377 (K): -0.523 0.182 -0.390 -1.090 0.339 0.246 RESID 378 (E): 0.584 0.127 -0.456 -0.837 0.151 0.260 RESID 379 (G): 0.522 ----- -0.811 -0.690 ----- -0.305 RESID 380 (A): -2.014 -0.369 0.125 -0.477 -0.271 -0.131 RESID 381 (E): 0.335 0.063 -0.742 -0.273 0.089 0.114 RESID 382 (K): -0.117 -0.046 -0.671 -0.643 -0.795 0.095 RESID 383 (I): 0.255 0.123 -0.053 -1.230 -0.628 -0.748 RESID 384 (K): 7.719 -0.177 2.089 1.236 -1.609 0.155 RESID 385 (K): 1.210 -0.268 1.177 1.084 -0.046 -0.244 RESID 386 (K): 2.182 -0.153 -1.859 0.636 0.391 -0.172 DATA CS_STAT_INFO N RMS: 1.861 ppm Count: 74 Average Difference: 0.114 +/- 1.870 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 79 Average Difference: -0.068 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 75 Average Difference: 0.097 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.765 ppm Count: 78 Average Difference: 0.077 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 77 Average Difference: -0.132 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 74 Average Difference: 0.115 +/- 0.333 ppm