For BMRB entry 25740: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.479 0.067 RESID 287 (M): C 176.456 176.456 175.283 1.173 RESID 287 (M): CA 55.062 55.062 55.448 -0.386 RESID 287 (M): CB 33.474 33.474 33.193 0.281 RESID 288 (G): N 109.239 109.239 112.091 -2.852 RESID 288 (G): H 8.314 8.314 8.706 -0.392 RESID 289 (P): HA 4.436 4.436 4.460 -0.024 RESID 289 (P): C 177.731 177.731 177.571 0.160 RESID 289 (P): CA 64.156 64.156 62.977 1.179 RESID 289 (P): CB 31.993 31.993 32.099 -0.106 RESID 290 (G): N 108.144 108.144 107.932 0.212 RESID 290 (G): C 174.892 174.892 174.957 -0.065 RESID 290 (G): CA 45.065 45.065 45.520 -0.455 RESID 290 (G): H 8.583 8.583 8.602 -0.019 RESID 291 (G): N 107.784 107.784 108.117 -0.333 RESID 291 (G): C 173.451 173.451 173.815 -0.364 RESID 291 (G): CA 45.477 45.477 44.339 1.138 RESID 291 (G): H 8.090 8.090 8.091 -0.001 RESID 292 (L): N 119.139 119.139 122.537 -3.398 RESID 292 (L): HA 4.518 4.518 4.681 -0.163 RESID 292 (L): C 175.298 175.298 176.291 -0.993 RESID 292 (L): CA 53.589 53.589 54.075 -0.486 RESID 292 (L): CB 44.648 44.648 44.009 0.639 RESID 292 (L): H 7.330 7.330 8.047 -0.717 RESID 293 (D): N 124.712 124.712 123.763 0.949 RESID 293 (D): HA 5.052 5.052 5.002 0.050 RESID 293 (D): CA 51.068 51.068 52.449 -1.381 RESID 293 (D): CB 42.859 42.859 43.221 -0.362 RESID 293 (D): H 8.783 8.783 8.745 0.038 RESID 294 (P): HA 4.224 4.224 4.423 -0.199 RESID 294 (P): C 178.508 178.508 178.430 0.078 RESID 294 (P): CA 65.058 65.058 65.293 -0.235 RESID 294 (P): CB 31.792 31.792 32.238 -0.446 RESID 295 (V): N 121.762 121.762 118.952 2.810 RESID 295 (V): HA 3.711 3.711 3.740 -0.029 RESID 295 (V): C 177.860 177.860 178.223 -0.363 RESID 295 (V): CA 66.648 66.648 66.945 -0.297 RESID 295 (V): CB 31.221 31.221 31.247 -0.026 RESID 295 (V): H 8.215 8.215 8.111 0.104 RESID 296 (E): N 120.347 120.347 119.270 1.077 RESID 296 (E): HA 4.063 4.063 4.116 -0.053 RESID 296 (E): C 180.463 180.463 179.180 1.283 RESID 296 (E): CA 58.987 58.987 59.762 -0.775 RESID 296 (E): CB 29.507 29.507 29.176 0.331 RESID 296 (E): H 7.195 7.195 8.561 -1.366 RESID 297 (V): N 118.204 118.204 119.321 -1.117 RESID 297 (V): HA 3.531 3.531 3.820 -0.289 RESID 297 (V): C 179.235 179.235 178.046 1.189 RESID 297 (V): CA 66.709 66.709 65.810 0.899 RESID 297 (V): CB 31.356 31.356 31.585 -0.229 RESID 297 (V): H 8.286 8.286 7.637 0.649 RESID 298 (Y): N 122.586 122.586 120.484 2.102 RESID 298 (Y): HA 3.762 3.762 4.156 -0.394 RESID 298 (Y): C 177.844 177.844 178.116 -0.272 RESID 298 (Y): CA 62.198 62.198 62.196 0.002 RESID 298 (Y): CB 38.322 38.322 38.819 -0.497 RESID 298 (Y): H 8.623 8.623 8.193 0.430 RESID 299 (E): N 116.485 116.485 115.928 0.557 RESID 299 (E): HA 3.785 3.785 4.284 -0.499 RESID 299 (E): C 176.636 176.636 177.143 -0.507 RESID 299 (E): CA 58.718 58.718 58.428 0.290 RESID 299 (E): CB 29.580 29.580 29.849 -0.269 RESID 299 (E): H 8.292 8.292 8.310 -0.018 RESID 300 (S): N 113.046 113.046 113.885 -0.839 RESID 300 (S): HA 4.549 4.549 4.606 -0.057 RESID 300 (S): C 173.963 173.963 173.561 0.402 RESID 300 (S): CA 58.502 58.502 58.584 -0.082 RESID 300 (S): CB 64.845 64.845 63.527 1.318 RESID 300 (S): H 7.728 7.728 7.784 -0.056 RESID 301 (L): N 124.535 124.535 122.321 2.214 RESID 301 (L): HA 4.138 4.138 4.651 -0.513 RESID 301 (L): CA 53.047 53.047 51.368 1.679 RESID 301 (L): CB 41.865 41.865 43.812 -1.947 RESID 301 (L): H 7.326 7.326 7.228 0.098 RESID 302 (P): HA 4.415 4.415 4.590 -0.175 RESID 302 (P): C 178.093 178.093 177.363 0.730 RESID 302 (P): CA 62.171 62.171 62.142 0.028 RESID 302 (P): CB 32.242 32.242 32.679 -0.437 RESID 303 (E): N 126.240 126.240 122.287 3.953 RESID 303 (E): HA 3.871 3.871 3.839 0.032 RESID 303 (E): C 177.628 177.628 178.803 -1.175 RESID 303 (E): CA 60.070 60.070 60.472 -0.402 RESID 303 (E): CB 29.615 29.615 29.327 0.288 RESID 303 (E): H 9.001 9.001 8.931 0.070 RESID 304 (E): N 116.356 116.356 119.190 -2.834 RESID 304 (E): HA 3.942 3.942 4.001 -0.059 RESID 304 (E): C 178.946 178.946 178.600 0.346 RESID 304 (E): CA 59.812 59.812 59.135 0.677 RESID 304 (E): CB 29.161 29.161 29.029 0.132 RESID 304 (E): H 9.375 9.375 8.600 0.775 RESID 305 (L): N 115.292 115.292 120.278 -4.986 RESID 305 (L): HA 4.272 4.272 3.646 0.626 RESID 305 (L): C 178.593 178.593 178.699 -0.106 RESID 305 (L): CA 57.030 57.030 57.660 -0.630 RESID 305 (L): CB 42.471 42.471 41.009 1.462 RESID 305 (L): H 7.164 7.164 7.650 -0.486 RESID 306 (Q): N 119.809 119.809 117.362 2.447 RESID 306 (Q): HA 3.668 3.668 3.644 0.024 RESID 306 (Q): C 178.274 178.274 178.457 -0.183 RESID 306 (Q): CA 60.371 60.371 59.361 1.010 RESID 306 (Q): CB 28.158 28.158 28.615 -0.457 RESID 306 (Q): H 7.994 7.994 8.072 -0.078 RESID 307 (K): N 114.630 114.630 119.340 -4.710 RESID 307 (K): HA 4.195 4.195 4.085 0.110 RESID 307 (K): C 178.946 178.946 178.484 0.462 RESID 307 (K): CA 58.932 58.932 59.498 -0.566 RESID 307 (K): CB 32.208 32.208 32.058 0.150 RESID 307 (K): H 7.858 7.858 8.063 -0.205 RESID 308 (C): N 115.186 115.186 119.725 -4.539 RESID 308 (C): HA 4.211 4.211 4.104 0.107 RESID 308 (C): C 177.040 177.040 176.300 0.740 RESID 308 (C): CA 62.139 62.139 61.811 0.328 RESID 308 (C): CB 27.478 27.478 25.894 1.584 RESID 308 (C): H 7.178 7.178 7.694 -0.516 RESID 309 (F): N 118.312 118.312 117.899 0.413 RESID 309 (F): HA 4.138 4.138 3.729 0.409 RESID 309 (F): C 178.096 178.096 178.793 -0.697 RESID 309 (F): CA 61.808 61.808 60.416 1.392 RESID 309 (F): CB 38.406 38.406 38.004 0.402 RESID 309 (F): H 7.712 7.712 7.802 -0.090 RESID 310 (D): N 121.804 121.804 120.540 1.264 RESID 310 (D): HA 4.430 4.430 4.567 -0.137 RESID 310 (D): C 177.822 177.822 177.922 -0.100 RESID 310 (D): CA 57.319 57.319 57.576 -0.257 RESID 310 (D): CB 40.507 40.507 41.271 -0.764 RESID 310 (D): H 8.468 8.468 7.807 0.661 RESID 311 (V): N 110.647 110.647 113.600 -2.953 RESID 311 (V): HA 4.323 4.323 4.300 0.023 RESID 311 (V): C 175.273 175.273 175.070 0.203 RESID 311 (V): CA 61.382 61.382 61.696 -0.313 RESID 311 (V): CB 32.135 32.135 31.336 0.799 RESID 311 (V): H 7.298 7.298 7.537 -0.239 RESID 312 (K): N 119.155 119.155 115.218 3.937 RESID 312 (K): HA 3.718 3.718 4.423 -0.705 RESID 312 (K): C 174.686 174.686 176.113 -1.427 RESID 312 (K): CA 57.173 57.173 57.798 -0.625 RESID 312 (K): CB 29.674 29.674 29.867 -0.193 RESID 312 (K): H 7.774 7.774 7.717 0.057 RESID 313 (D): N 118.801 118.801 120.405 -1.604 RESID 313 (D): HA 4.965 4.965 4.940 0.025 RESID 313 (D): C 176.401 176.401 176.520 -0.119 RESID 313 (D): CA 53.037 53.037 52.372 0.665 RESID 313 (D): CB 43.255 43.255 40.277 2.978 RESID 313 (D): H 7.352 7.352 7.697 -0.345 RESID 314 (V): N 124.253 124.253 124.903 -0.650 RESID 314 (V): HA 3.762 3.762 3.708 0.054 RESID 314 (V): C 177.537 177.537 177.589 -0.052 RESID 314 (V): CA 65.129 65.129 66.394 -1.265 RESID 314 (V): CB 31.749 31.749 32.154 -0.405 RESID 314 (V): H 8.594 8.594 7.804 0.790 RESID 315 (Q): N 122.826 122.826 117.536 5.290 RESID 315 (Q): HA 4.071 4.071 4.000 0.071 RESID 315 (Q): C 178.413 178.413 178.530 -0.117 RESID 315 (Q): CA 58.831 58.831 58.666 0.165 RESID 315 (Q): CB 28.023 28.023 28.289 -0.266 RESID 315 (Q): H 8.210 8.210 8.231 -0.021 RESID 316 (M): N 120.940 120.940 118.971 1.969 RESID 316 (M): HA 4.038 4.038 4.204 -0.166 RESID 316 (M): C 179.022 179.022 178.234 0.788 RESID 316 (M): CA 58.718 58.718 58.077 0.641 RESID 316 (M): CB 33.348 33.348 32.552 0.796 RESID 316 (M): H 8.177 8.177 7.665 0.512 RESID 317 (L): N 120.571 120.571 121.404 -0.833 RESID 317 (L): HA 4.275 4.275 3.861 0.414 RESID 317 (L): C 177.453 177.453 178.806 -1.353 RESID 317 (L): CA 58.369 58.369 57.758 0.611 RESID 317 (L): CB 41.908 41.908 41.506 0.402 RESID 317 (L): H 7.605 7.605 7.600 0.005 RESID 318 (Q): N 117.590 117.590 117.665 -0.075 RESID 318 (Q): HA 3.864 3.864 3.916 -0.052 RESID 318 (Q): C 179.153 179.153 178.404 0.749 RESID 318 (Q): CA 59.006 59.006 59.271 -0.265 RESID 318 (Q): CB 28.267 28.267 28.376 -0.109 RESID 318 (Q): H 7.978 7.978 8.223 -0.245 RESID 319 (D): N 120.422 120.422 120.250 0.172 RESID 319 (D): HA 4.332 4.332 4.399 -0.067 RESID 319 (D): C 178.540 178.540 177.861 0.679 RESID 319 (D): CA 57.313 57.313 57.263 0.050 RESID 319 (D): CB 40.661 40.661 40.737 -0.076 RESID 319 (D): H 8.171 8.171 7.593 0.578 RESID 320 (A): N 123.057 123.057 121.769 1.288 RESID 320 (A): HA 4.013 4.013 4.041 -0.028 RESID 320 (A): C 181.582 181.582 179.770 1.812 RESID 320 (A): CA 55.366 55.366 54.879 0.487 RESID 320 (A): CB 18.527 18.527 18.412 0.115 RESID 320 (A): H 8.243 8.243 7.454 0.789 RESID 321 (I): N 118.131 118.131 117.366 0.765 RESID 321 (I): HA 3.819 3.819 3.782 0.037 RESID 321 (I): C 178.972 178.972 177.387 1.585 RESID 321 (I): CA 64.051 64.051 64.553 -0.502 RESID 321 (I): CB 37.500 37.500 37.986 -0.486 RESID 321 (I): H 8.543 8.543 7.358 1.185 RESID 322 (S): N 115.590 115.590 112.919 2.671 RESID 322 (S): HA 4.311 4.311 4.253 0.058 RESID 322 (S): C 174.802 174.802 175.422 -0.620 RESID 322 (S): CA 61.156 61.156 60.587 0.569 RESID 322 (S): CB 63.299 63.299 63.223 0.076 RESID 322 (S): H 7.869 7.869 7.752 0.117 RESID 323 (K): N 119.262 119.262 117.836 1.426 RESID 323 (K): HA 4.402 4.402 4.309 0.093 RESID 323 (K): C 176.687 176.687 177.417 -0.730 RESID 323 (K): CA 56.341 56.341 56.756 -0.415 RESID 323 (K): CB 33.405 33.405 33.032 0.373 RESID 323 (K): H 7.111 7.111 7.238 -0.127 RESID 324 (M): N 118.953 118.953 119.873 -0.920 RESID 324 (M): HA 4.430 4.430 4.451 -0.021 RESID 324 (M): C 175.908 175.908 176.090 -0.182 RESID 324 (M): CA 55.476 55.476 55.725 -0.249 RESID 324 (M): CB 35.709 35.709 32.851 2.858 RESID 324 (M): H 7.363 7.363 7.425 -0.062 RESID 325 (D): N 124.530 124.530 120.497 4.033 RESID 325 (D): CB 42.242 42.242 41.068 1.174 RESID 325 (D): H 8.985 8.985 8.508 0.477 RESID 326 (P): HA 4.382 4.382 4.339 0.043 RESID 326 (P): C 179.207 179.207 178.223 0.984 RESID 326 (P): CA 65.516 65.516 65.540 -0.024 RESID 326 (P): CB 32.456 32.456 31.876 0.580 RESID 327 (T): N 115.440 115.440 114.287 1.153 RESID 327 (T): HA 3.997 3.997 4.131 -0.134 RESID 327 (T): C 176.843 176.843 176.784 0.059 RESID 327 (T): CA 66.473 66.473 65.688 0.785 RESID 327 (T): CB 68.070 68.070 68.135 -0.065 RESID 327 (T): H 8.450 8.450 8.209 0.241 RESID 328 (D): N 124.544 124.544 121.437 3.107 RESID 328 (D): HA 4.526 4.526 4.338 0.188 RESID 328 (D): C 177.647 177.647 177.749 -0.102 RESID 328 (D): CA 57.149 57.149 57.144 0.005 RESID 328 (D): CB 40.920 40.920 40.597 0.323 RESID 328 (D): H 7.756 7.756 8.375 -0.619 RESID 329 (A): N 121.237 121.237 122.769 -1.532 RESID 329 (A): HA 4.095 4.095 4.060 0.035 RESID 329 (A): C 179.243 179.243 178.936 0.307 RESID 329 (A): CA 55.933 55.933 55.249 0.684 RESID 329 (A): CB 19.428 19.428 18.509 0.919 RESID 329 (A): H 8.715 8.715 7.898 0.817 RESID 330 (K): N 116.644 116.644 119.317 -2.673 RESID 330 (K): HA 4.002 4.002 3.997 0.005 RESID 330 (K): C 178.390 178.390 178.521 -0.131 RESID 330 (K): CA 59.634 59.634 59.312 0.322 RESID 330 (K): CB 32.530 32.530 32.479 0.051 RESID 330 (K): H 7.876 7.876 7.756 0.120 RESID 331 (Y): N 119.783 119.783 120.623 -0.840 RESID 331 (Y): HA 4.172 4.172 4.096 0.076 RESID 331 (Y): C 177.952 177.952 177.415 0.537 RESID 331 (Y): CA 61.009 61.009 61.254 -0.245 RESID 331 (Y): CB 38.258 38.258 38.199 0.059 RESID 331 (Y): H 7.557 7.557 7.603 -0.046 RESID 332 (H): N 116.793 116.793 117.403 -0.610 RESID 332 (H): HA 4.228 4.228 3.922 0.306 RESID 332 (H): C 179.155 179.155 177.892 1.263 RESID 332 (H): CA 59.991 59.991 58.685 1.306 RESID 332 (H): CB 31.214 31.214 29.423 1.791 RESID 332 (H): H 8.215 8.215 7.642 0.573 RESID 333 (M): N 118.382 118.382 117.681 0.701 RESID 333 (M): HA 4.415 4.415 4.244 0.171 RESID 333 (M): C 178.846 178.846 178.472 0.374 RESID 333 (M): CA 58.202 58.202 57.351 0.851 RESID 333 (M): CB 31.228 31.228 31.124 0.104 RESID 333 (M): H 8.967 8.967 8.415 0.552 RESID 334 (Q): N 118.773 118.773 118.077 0.696 RESID 334 (Q): HA 3.923 3.923 4.016 -0.093 RESID 334 (Q): C 178.366 178.366 178.794 -0.428 RESID 334 (Q): CA 58.777 58.777 59.525 -0.748 RESID 334 (Q): CB 27.854 27.854 28.260 -0.406 RESID 334 (Q): H 8.243 8.243 8.096 0.147 RESID 335 (R): N 118.007 118.007 119.398 -1.391 RESID 335 (R): HA 3.993 3.993 4.114 -0.121 RESID 335 (R): C 180.309 180.309 178.716 1.593 RESID 335 (R): CA 59.572 59.572 58.212 1.360 RESID 335 (R): CB 30.014 30.014 29.411 0.603 RESID 335 (R): H 7.171 7.171 7.725 -0.554 RESID 336 (C): N 120.801 120.801 118.564 2.237 RESID 336 (C): HA 3.986 3.986 4.320 -0.334 RESID 336 (C): C 176.477 176.477 177.500 -1.023 RESID 336 (C): CA 65.132 65.132 62.541 2.591 RESID 336 (C): CB 26.911 26.911 26.589 0.322 RESID 336 (C): H 8.413 8.413 7.785 0.628 RESID 337 (I): N 122.594 122.594 121.305 1.289 RESID 337 (I): HA 4.245 4.245 3.863 0.382 RESID 337 (I): C 180.573 180.573 178.980 1.593 RESID 337 (I): CA 64.660 64.660 65.262 -0.602 RESID 337 (I): CB 38.682 38.682 37.921 0.761 RESID 337 (I): H 8.384 8.384 8.083 0.301 RESID 338 (D): N 121.683 121.683 119.836 1.847 RESID 338 (D): HA 4.446 4.446 4.473 -0.027 RESID 338 (D): C 178.176 178.176 177.704 0.472 RESID 338 (D): CA 57.438 57.438 57.031 0.407 RESID 338 (D): CB 40.648 40.648 40.453 0.195 RESID 338 (D): H 9.059 9.059 8.419 0.640 RESID 339 (S): N 110.406 110.406 111.056 -0.650 RESID 339 (S): HA 4.584 4.584 4.810 -0.226 RESID 339 (S): C 174.949 174.949 175.292 -0.343 RESID 339 (S): CA 58.648 58.648 58.153 0.495 RESID 339 (S): CB 65.489 65.489 63.822 1.667 RESID 339 (S): H 7.755 7.755 7.866 -0.111 RESID 340 (G): N 110.203 110.203 110.952 -0.749 RESID 340 (G): C 173.630 173.630 175.095 -1.465 RESID 340 (G): CA 45.450 45.450 46.552 -1.102 RESID 340 (G): H 7.728 7.728 7.607 0.121 RESID 341 (L): N 122.062 122.062 118.579 3.483 RESID 341 (L): HA 4.115 4.115 4.323 -0.208 RESID 341 (L): C 176.398 176.398 176.670 -0.272 RESID 341 (L): CA 57.189 57.189 56.969 0.219 RESID 341 (L): CB 43.075 43.075 42.962 0.113 RESID 341 (L): H 8.034 8.034 7.856 0.178 RESID 342 (W): N 116.259 116.259 119.851 -3.592 RESID 342 (W): HA 4.964 4.964 4.742 0.222 RESID 342 (W): C 173.573 173.573 174.479 -0.906 RESID 342 (W): CA 55.522 55.522 56.497 -0.975 RESID 342 (W): CB 32.786 32.786 32.431 0.355 RESID 342 (W): H 7.433 7.433 7.369 0.064 RESID 343 (V): N 126.451 126.451 124.284 2.167 RESID 343 (V): HA 4.218 4.218 4.417 -0.199 RESID 343 (V): H 7.896 7.896 7.950 -0.054 RESID 345 (N): HA 4.646 4.646 4.429 0.217 RESID 345 (N): CA 53.794 53.794 54.205 -0.411 RESID 345 (N): CB 38.725 38.725 37.697 1.028 RESID 348 (A): N 124.716 124.716 121.663 3.053 RESID 348 (A): HA 4.320 4.320 4.395 -0.075 RESID 348 (A): C 178.059 178.059 175.730 2.329 RESID 348 (A): CA 52.867 52.867 51.714 1.153 RESID 348 (A): CB 19.128 19.128 19.560 -0.432 RESID 348 (A): H 8.637 8.637 7.915 0.722 RESID 349 (S): N 114.746 114.746 117.325 -2.579 RESID 349 (S): HA 4.426 4.426 4.574 -0.148 RESID 349 (S): C 174.628 174.628 174.701 -0.073 RESID 349 (S): CA 58.569 58.569 58.113 0.456 RESID 349 (S): CB 63.827 63.827 64.918 -1.091 RESID 349 (S): H 8.229 8.229 7.959 0.270 RESID 350 (E): N 122.713 122.713 122.834 -0.121 RESID 350 (E): HA 4.314 4.314 3.974 0.340 RESID 350 (E): C 176.101 176.101 175.999 0.102 RESID 350 (E): CA 56.415 56.415 57.275 -0.860 RESID 350 (E): CB 30.314 30.314 28.776 1.538 RESID 350 (E): H 8.308 8.308 8.875 -0.567 RESID 351 (A): N 125.143 125.143 123.072 2.071 RESID 351 (A): HA 4.303 4.303 4.146 0.157 RESID 351 (A): C 177.536 177.536 176.877 0.659 RESID 351 (A): CA 52.389 52.389 53.061 -0.672 RESID 351 (A): CB 19.258 19.258 19.367 -0.110 RESID 351 (A): H 8.217 8.217 8.333 -0.116 RESID 352 (K): N 121.415 121.415 123.889 -2.474 RESID 352 (K): HA 4.339 4.339 4.435 -0.096 RESID 352 (K): C 176.588 176.588 176.345 0.243 RESID 352 (K): CA 56.052 56.052 55.793 0.259 RESID 352 (K): CB 33.241 33.241 33.484 -0.243 RESID 352 (K): H 8.322 8.322 8.384 -0.062 RESID 353 (E): N 122.517 122.517 117.638 4.879 RESID 353 (E): HA 4.277 4.277 4.080 0.197 RESID 353 (E): C 177.075 177.075 175.476 1.599 RESID 353 (E): CA 56.934 56.934 57.269 -0.335 RESID 353 (E): CB 30.224 30.224 29.558 0.666 RESID 353 (E): H 8.489 8.489 8.620 -0.131 RESID 354 (G): N 110.658 110.658 107.630 3.028 RESID 354 (G): C 174.220 174.220 173.394 0.826 RESID 354 (G): CA 45.345 45.345 44.535 0.810 RESID 354 (G): H 8.515 8.515 8.135 0.380 RESID 355 (E): N 120.448 120.448 121.987 -1.539 RESID 355 (E): HA 4.324 4.324 4.251 0.073 RESID 355 (E): C 176.604 176.604 176.434 0.170 RESID 355 (E): CA 56.393 56.393 56.886 -0.493 RESID 355 (E): CB 30.469 30.469 29.796 0.673 RESID 355 (E): H 8.181 8.181 8.515 -0.334 RESID 356 (E): N 122.099 122.099 124.825 -2.726 RESID 356 (E): HA 4.274 4.274 4.376 -0.102 RESID 356 (E): C 176.172 176.172 175.401 0.771 RESID 356 (E): CA 56.549 56.549 55.849 0.700 RESID 356 (E): CB 30.260 30.260 30.449 -0.189 RESID 356 (E): H 8.526 8.526 8.453 0.073 RESID 357 (A): N 125.548 125.548 122.480 3.068 RESID 357 (A): HA 4.370 4.370 4.599 -0.229 RESID 357 (A): C 177.938 177.938 176.314 1.624 RESID 357 (A): CA 52.506 52.506 52.610 -0.104 RESID 357 (A): CB 19.585 19.585 19.935 -0.350 RESID 357 (A): H 8.345 8.345 8.534 -0.189 RESID 358 (G): N 108.542 108.542 108.310 0.232 RESID 358 (G): CA 44.729 44.729 44.336 0.393 RESID 358 (G): H 8.262 8.262 7.849 0.413 RESID 359 (P): HA 4.438 4.438 4.348 0.090 RESID 359 (P): C 177.625 177.625 177.642 -0.017 RESID 359 (P): CA 63.793 63.793 63.224 0.569 RESID 359 (P): CB 32.217 32.217 32.572 -0.355 RESID 360 (G): N 109.322 109.322 108.451 0.871 RESID 360 (G): C 173.455 173.455 173.636 -0.181 RESID 360 (G): CA 44.893 44.893 45.104 -0.211 RESID 360 (G): H 8.422 8.422 8.456 -0.034 RESID 361 (D): N 121.888 121.888 121.046 0.842 RESID 361 (D): H 8.132 8.132 8.463 -0.331 RESID 362 (P): HA 4.399 4.399 4.499 -0.100 RESID 362 (P): C 177.280 177.280 177.153 0.127 RESID 362 (P): CA 63.756 63.756 63.245 0.511 RESID 362 (P): CB 32.219 32.219 32.435 -0.216 RESID 363 (L): N 120.709 120.709 119.349 1.360 RESID 363 (L): HA 4.284 4.284 4.111 0.173 RESID 363 (L): C 177.647 177.647 174.965 2.682 RESID 363 (L): CA 55.500 55.500 55.678 -0.178 RESID 363 (L): CB 41.776 41.776 41.113 0.663 RESID 363 (L): H 8.370 8.370 8.134 0.236 RESID 364 (L): N 121.784 121.784 119.086 2.698 RESID 364 (L): HA 4.340 4.340 4.718 -0.378 RESID 364 (L): C 177.360 177.360 175.900 1.460 RESID 364 (L): CA 55.198 55.198 55.146 0.052 RESID 364 (L): CB 42.367 42.367 43.123 -0.756 RESID 364 (L): H 7.903 7.903 7.703 0.200 RESID 365 (E): N 121.066 121.066 125.438 -4.372 RESID 365 (E): HA 4.270 4.270 4.610 -0.340 RESID 365 (E): C 175.954 175.954 176.486 -0.532 RESID 365 (E): CA 56.486 56.486 56.228 0.258 RESID 365 (E): CB 30.425 30.425 30.485 -0.060 RESID 365 (E): H 8.104 8.104 8.926 -0.822 RESID 366 (A): N 124.942 124.942 122.733 2.209 RESID 366 (A): HA 4.328 4.328 4.569 -0.241 RESID 366 (A): C 177.335 177.335 176.210 1.125 RESID 366 (A): CA 52.361 52.361 52.022 0.340 RESID 366 (A): CB 19.323 19.323 19.634 -0.311 RESID 366 (A): H 8.155 8.155 8.194 -0.039 RESID 367 (V): N 120.970 120.970 120.180 0.790 RESID 367 (V): HA 4.379 4.379 4.289 0.090 RESID 367 (V): CA 59.851 59.851 60.480 -0.629 RESID 367 (V): H 8.016 8.016 7.871 0.145 RESID 368 (P): HA 4.365 4.365 4.714 -0.349 RESID 368 (P): C 176.737 176.737 177.025 -0.288 RESID 368 (P): CA 63.297 63.297 62.786 0.511 RESID 368 (P): CB 32.241 32.241 31.707 0.534 RESID 369 (K): N 122.406 122.406 123.226 -0.820 RESID 369 (K): HA 4.415 4.415 4.141 0.274 RESID 369 (K): C 177.024 177.024 177.332 -0.308 RESID 369 (K): CA 56.111 56.111 57.879 -1.768 RESID 369 (K): CB 33.187 33.187 32.640 0.547 RESID 369 (K): H 8.469 8.469 8.757 -0.288 RESID 370 (T): N 115.455 115.455 111.940 3.515 RESID 370 (T): HA 4.389 4.389 4.495 -0.106 RESID 370 (T): C 175.159 175.159 173.298 1.861 RESID 370 (T): CA 61.871 61.871 62.047 -0.176 RESID 370 (T): CB 70.171 70.171 69.443 0.728 RESID 370 (T): H 8.358 8.358 7.939 0.419 RESID 371 (G): N 111.361 111.361 110.899 0.462 RESID 371 (G): C 173.914 173.914 173.948 -0.034 RESID 371 (G): CA 45.398 45.398 45.253 0.145 RESID 371 (G): H 8.543 8.543 8.023 0.520 RESID 372 (D): N 120.708 120.708 119.857 0.851 RESID 372 (D): HA 4.630 4.630 4.635 -0.005 RESID 372 (D): C 176.463 176.463 176.286 0.177 RESID 372 (D): CA 54.334 54.334 53.885 0.449 RESID 372 (D): CB 41.165 41.165 40.141 1.024 RESID 372 (D): H 8.270 8.270 8.531 -0.261 RESID 373 (E): N 121.392 121.392 120.668 0.724 RESID 373 (E): HA 4.251 4.251 4.167 0.084 RESID 373 (E): C 176.596 176.596 176.437 0.159 RESID 373 (E): CA 57.102 57.102 57.079 0.023 RESID 373 (E): CB 29.934 29.934 30.105 -0.171 RESID 373 (E): H 8.517 8.517 7.893 0.624 RESID 374 (K): N 121.569 121.569 115.883 5.686 RESID 374 (K): HA 4.285 4.285 4.125 0.160 RESID 374 (K): C 176.229 176.229 175.173 1.056 RESID 374 (K): CA 56.391 56.391 57.205 -0.814 RESID 374 (K): CB 33.069 33.069 32.409 0.660 RESID 374 (K): H 8.286 8.286 8.091 0.195 RESID 375 (D): N 121.544 121.544 121.516 0.028 RESID 375 (D): HA 4.629 4.629 4.636 -0.007 RESID 375 (D): C 176.127 176.127 175.130 0.997 RESID 375 (D): CA 54.434 54.434 54.152 0.282 RESID 375 (D): CB 40.918 40.918 40.854 0.064 RESID 375 (D): H 8.308 8.308 8.566 -0.258 RESID 376 (V): N 119.657 119.657 120.158 -0.501 RESID 376 (V): HA 4.029 4.029 3.767 0.262 RESID 376 (V): C 176.114 176.114 175.943 0.171 RESID 376 (V): CA 61.988 61.988 62.736 -0.748 RESID 376 (V): CB 32.737 32.737 31.296 1.441 RESID 376 (V): H 8.015 8.015 7.807 0.208 RESID 377 (S): N 120.254 120.254 119.034 1.220 RESID 377 (S): HA 4.515 4.515 4.284 0.231 RESID 377 (S): C 173.607 173.607 173.373 0.234 RESID 377 (S): CA 58.450 58.450 58.783 -0.333 RESID 377 (S): CB 63.987 63.987 63.163 0.823 RESID 377 (S): H 8.416 8.416 8.628 -0.212 N HA C CA CB H RESID 288 (G): -2.852 ----- ----- ----- ----- -0.392 RESID 289 (P): ----- -0.024 0.160 1.179 -0.106 ----- RESID 290 (G): 0.212 ----- -0.065 -0.455 ----- -0.019 RESID 291 (G): -0.333 ----- -0.364 1.138 ----- -0.001 RESID 292 (L): -3.398 -0.163 -0.993 -0.486 0.639 -0.717 RESID 293 (D): 0.949 0.050 ----- -1.381 -0.362 0.038 RESID 294 (P): ----- -0.199 0.078 -0.235 -0.446 ----- RESID 295 (V): 2.810 -0.029 -0.363 -0.297 -0.026 0.104 RESID 296 (E): 1.077 -0.053 1.283 -0.775 0.331 -1.366 RESID 297 (V): -1.117 -0.289 1.189 0.899 -0.229 0.649 RESID 298 (Y): 2.102 -0.394 -0.272 0.002 -0.497 0.430 RESID 299 (E): 0.557 -0.499 -0.507 0.290 -0.269 -0.018 RESID 300 (S): -0.839 -0.057 0.402 -0.082 1.318 -0.056 RESID 301 (L): 2.214 -0.513 ----- 1.679 -1.947 0.098 RESID 302 (P): ----- -0.175 0.730 0.028 -0.437 ----- RESID 303 (E): 3.953 0.032 -1.175 -0.402 0.288 0.070 RESID 304 (E): -2.834 -0.059 0.346 0.677 0.132 0.775 RESID 305 (L): -4.986 0.626 -0.106 -0.630 1.462 -0.486 RESID 306 (Q): 2.447 0.024 -0.183 1.010 -0.457 -0.078 RESID 307 (K): -4.710 0.110 0.462 -0.566 0.150 -0.205 RESID 308 (C): -4.539 0.107 0.740 0.328 1.584 -0.516 RESID 309 (F): 0.413 0.409 -0.697 1.392 0.402 -0.090 RESID 310 (D): 1.264 -0.137 -0.100 -0.257 -0.764 0.661 RESID 311 (V): -2.953 0.023 0.203 -0.313 0.799 -0.239 RESID 312 (K): 3.937 -0.705 -1.427 -0.625 -0.193 0.057 RESID 313 (D): -1.604 0.025 -0.119 0.665 2.978 -0.345 RESID 314 (V): -0.650 0.054 -0.052 -1.265 -0.405 0.790 RESID 315 (Q): 5.290 0.071 -0.117 0.165 -0.266 -0.021 RESID 316 (M): 1.969 -0.166 0.788 0.641 0.796 0.512 RESID 317 (L): -0.833 0.414 -1.353 0.611 0.402 0.005 RESID 318 (Q): -0.075 -0.052 0.749 -0.265 -0.109 -0.245 RESID 319 (D): 0.172 -0.067 0.679 0.050 -0.076 0.578 RESID 320 (A): 1.288 -0.028 1.812 0.487 0.115 0.789 RESID 321 (I): 0.765 0.037 1.585 -0.502 -0.486 1.185 RESID 322 (S): 2.671 0.058 -0.620 0.569 0.076 0.117 RESID 323 (K): 1.426 0.093 -0.730 -0.415 0.373 -0.127 RESID 324 (M): -0.920 -0.021 -0.182 -0.249 2.858 -0.062 RESID 325 (D): 4.033 ----- ----- ----- 1.174 0.477 RESID 326 (P): ----- 0.043 0.984 -0.024 0.580 ----- RESID 327 (T): 1.153 -0.134 0.059 0.785 -0.065 0.241 RESID 328 (D): 3.107 0.188 -0.102 0.005 0.323 -0.619 RESID 329 (A): -1.532 0.035 0.307 0.684 0.919 0.817 RESID 330 (K): -2.673 0.005 -0.131 0.322 0.051 0.120 RESID 331 (Y): -0.840 0.076 0.537 -0.245 0.059 -0.046 RESID 332 (H): -0.610 0.306 1.263 1.306 1.791 0.573 RESID 333 (M): 0.701 0.171 0.374 0.851 0.104 0.552 RESID 334 (Q): 0.696 -0.093 -0.428 -0.748 -0.406 0.147 RESID 335 (R): -1.391 -0.121 1.593 1.360 0.603 -0.554 RESID 336 (C): 2.237 -0.334 -1.023 2.591 0.322 0.628 RESID 337 (I): 1.289 0.382 1.593 -0.602 0.761 0.301 RESID 338 (D): 1.847 -0.027 0.472 0.407 0.195 0.640 RESID 339 (S): -0.650 -0.226 -0.343 0.495 1.667 -0.111 RESID 340 (G): -0.749 ----- -1.465 -1.102 ----- 0.121 RESID 341 (L): 3.483 -0.208 -0.272 0.219 0.113 0.178 RESID 342 (W): -3.592 0.222 -0.906 -0.975 0.355 0.064 RESID 343 (V): 2.167 -0.199 ----- ----- ----- -0.054 RESID 345 (N): ----- 0.217 ----- -0.411 1.028 ----- RESID 348 (A): 3.053 -0.075 2.329 1.153 -0.432 0.722 RESID 349 (S): -2.579 -0.148 -0.073 0.456 -1.091 0.270 RESID 350 (E): -0.121 0.340 0.102 -0.860 1.538 -0.567 RESID 351 (A): 2.071 0.157 0.659 -0.672 -0.110 -0.116 RESID 352 (K): -2.474 -0.096 0.243 0.259 -0.243 -0.062 RESID 353 (E): 4.879 0.197 1.599 -0.335 0.666 -0.131 RESID 354 (G): 3.028 ----- 0.826 0.810 ----- 0.380 RESID 355 (E): -1.539 0.073 0.170 -0.493 0.673 -0.334 RESID 356 (E): -2.726 -0.102 0.771 0.700 -0.189 0.073 RESID 357 (A): 3.068 -0.229 1.624 -0.104 -0.350 -0.189 RESID 358 (G): 0.232 ----- ----- 0.393 ----- 0.413 RESID 359 (P): ----- 0.090 -0.017 0.569 -0.355 ----- RESID 360 (G): 0.871 ----- -0.181 -0.211 ----- -0.034 RESID 361 (D): 0.842 ----- ----- ----- ----- -0.331 RESID 362 (P): ----- -0.100 0.127 0.511 -0.216 ----- RESID 363 (L): 1.360 0.173 2.682 -0.178 0.663 0.236 RESID 364 (L): 2.698 -0.378 1.460 0.052 -0.756 0.200 RESID 365 (E): -4.372 -0.340 -0.532 0.258 -0.060 -0.822 RESID 366 (A): 2.209 -0.241 1.125 0.340 -0.311 -0.039 RESID 367 (V): 0.790 0.090 ----- -0.629 ----- 0.145 RESID 368 (P): ----- -0.349 -0.288 0.511 0.534 ----- RESID 369 (K): -0.820 0.274 -0.308 -1.768 0.547 -0.288 RESID 370 (T): 3.515 -0.106 1.861 -0.176 0.728 0.419 RESID 371 (G): 0.462 ----- -0.034 0.145 ----- 0.520 RESID 372 (D): 0.851 -0.005 0.177 0.449 1.024 -0.261 RESID 373 (E): 0.724 0.084 0.159 0.023 -0.171 0.624 RESID 374 (K): 5.686 0.160 1.056 -0.814 0.660 0.195 RESID 375 (D): 0.028 -0.007 0.997 0.282 0.064 -0.258 RESID 376 (V): -0.501 0.262 0.171 -0.748 1.441 0.208 RESID 377 (S): 1.220 0.231 0.234 -0.333 0.823 -0.212 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 79 Average Difference: -0.430 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 94 Average Difference: -0.010 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 79 Average Difference: -0.284 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 84 Average Difference: -0.080 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 77 Average Difference: -0.293 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 79 Average Difference: -0.077 +/- 0.432 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.414 0.132 RESID 287 (M): C 176.456 176.456 175.028 1.428 RESID 287 (M): CA 55.062 55.062 55.856 -0.794 RESID 287 (M): CB 33.474 33.474 33.508 -0.034 RESID 288 (G): N 109.239 109.239 109.874 -0.635 RESID 288 (G): H 8.314 8.314 8.122 0.192 RESID 289 (P): HA 4.436 4.436 4.604 -0.168 RESID 289 (P): C 177.731 177.731 176.211 1.520 RESID 289 (P): CA 64.156 64.156 62.668 1.488 RESID 289 (P): CB 31.993 31.993 32.548 -0.555 RESID 290 (G): N 108.144 108.144 107.729 0.415 RESID 290 (G): C 174.892 174.892 173.781 1.111 RESID 290 (G): CA 45.065 45.065 44.903 0.162 RESID 290 (G): H 8.583 8.583 8.315 0.268 RESID 291 (G): N 107.784 107.784 112.707 -4.923 RESID 291 (G): C 173.451 173.451 173.851 -0.400 RESID 291 (G): CA 45.477 45.477 44.944 0.533 RESID 291 (G): H 8.090 8.090 8.435 -0.345 RESID 292 (L): N 119.139 119.139 125.050 -5.911 RESID 292 (L): HA 4.518 4.518 4.686 -0.168 RESID 292 (L): C 175.298 175.298 176.209 -0.911 RESID 292 (L): CA 53.589 53.589 52.938 0.651 RESID 292 (L): CB 44.648 44.648 42.911 1.737 RESID 292 (L): H 7.330 7.330 7.553 -0.223 RESID 293 (D): N 124.712 124.712 124.256 0.456 RESID 293 (D): HA 5.052 5.052 4.997 0.055 RESID 293 (D): CA 51.068 51.068 52.923 -1.855 RESID 293 (D): CB 42.859 42.859 42.540 0.319 RESID 293 (D): H 8.783 8.783 8.919 -0.136 RESID 294 (P): HA 4.224 4.224 4.318 -0.094 RESID 294 (P): C 178.508 178.508 178.290 0.218 RESID 294 (P): CA 65.058 65.058 65.449 -0.391 RESID 294 (P): CB 31.792 31.792 32.242 -0.450 RESID 295 (V): N 121.762 121.762 119.196 2.566 RESID 295 (V): HA 3.711 3.711 3.707 0.004 RESID 295 (V): C 177.860 177.860 178.121 -0.261 RESID 295 (V): CA 66.648 66.648 67.043 -0.395 RESID 295 (V): CB 31.221 31.221 31.510 -0.289 RESID 295 (V): H 8.215 8.215 7.803 0.412 RESID 296 (E): N 120.347 120.347 119.688 0.659 RESID 296 (E): HA 4.063 4.063 4.024 0.039 RESID 296 (E): C 180.463 180.463 178.742 1.721 RESID 296 (E): CA 58.987 58.987 59.885 -0.898 RESID 296 (E): CB 29.507 29.507 29.444 0.063 RESID 296 (E): H 7.195 7.195 8.530 -1.335 RESID 297 (V): N 118.204 118.204 118.899 -0.695 RESID 297 (V): HA 3.531 3.531 3.761 -0.230 RESID 297 (V): C 179.235 179.235 178.002 1.233 RESID 297 (V): CA 66.709 66.709 66.428 0.281 RESID 297 (V): CB 31.356 31.356 31.540 -0.184 RESID 297 (V): H 8.286 8.286 7.555 0.731 RESID 298 (Y): N 122.586 122.586 120.448 2.138 RESID 298 (Y): HA 3.762 3.762 4.177 -0.415 RESID 298 (Y): C 177.844 177.844 178.115 -0.271 RESID 298 (Y): CA 62.198 62.198 61.791 0.407 RESID 298 (Y): CB 38.322 38.322 38.866 -0.544 RESID 298 (Y): H 8.623 8.623 8.225 0.398 RESID 299 (E): N 116.485 116.485 115.861 0.624 RESID 299 (E): HA 3.785 3.785 4.269 -0.484 RESID 299 (E): C 176.636 176.636 177.168 -0.532 RESID 299 (E): CA 58.718 58.718 58.509 0.209 RESID 299 (E): CB 29.580 29.580 29.792 -0.212 RESID 299 (E): H 8.292 8.292 8.268 0.024 RESID 300 (S): N 113.046 113.046 113.815 -0.769 RESID 300 (S): HA 4.549 4.549 4.468 0.081 RESID 300 (S): C 173.963 173.963 173.739 0.224 RESID 300 (S): CA 58.502 58.502 58.423 0.079 RESID 300 (S): CB 64.845 64.845 63.517 1.329 RESID 300 (S): H 7.728 7.728 7.728 -0.000 RESID 301 (L): N 124.535 124.535 123.013 1.522 RESID 301 (L): HA 4.138 4.138 4.705 -0.567 RESID 301 (L): CA 53.047 53.047 51.225 1.822 RESID 301 (L): CB 41.865 41.865 43.414 -1.549 RESID 301 (L): H 7.326 7.326 7.243 0.083 RESID 302 (P): HA 4.415 4.415 4.594 -0.179 RESID 302 (P): C 178.093 178.093 177.383 0.710 RESID 302 (P): CA 62.171 62.171 62.063 0.108 RESID 302 (P): CB 32.242 32.242 32.680 -0.438 RESID 303 (E): N 126.240 126.240 121.926 4.314 RESID 303 (E): HA 3.871 3.871 3.857 0.014 RESID 303 (E): C 177.628 177.628 178.659 -1.031 RESID 303 (E): CA 60.070 60.070 60.868 -0.798 RESID 303 (E): CB 29.615 29.615 29.256 0.359 RESID 303 (E): H 9.001 9.001 8.881 0.120 RESID 304 (E): N 116.356 116.356 118.136 -1.780 RESID 304 (E): HA 3.942 3.942 3.931 0.011 RESID 304 (E): C 178.946 178.946 178.589 0.357 RESID 304 (E): CA 59.812 59.812 59.128 0.684 RESID 304 (E): CB 29.161 29.161 28.704 0.457 RESID 304 (E): H 9.375 9.375 8.687 0.688 RESID 305 (L): N 115.292 115.292 121.146 -5.854 RESID 305 (L): HA 4.272 4.272 3.668 0.604 RESID 305 (L): C 178.593 178.593 178.803 -0.210 RESID 305 (L): CA 57.030 57.030 57.347 -0.317 RESID 305 (L): CB 42.471 42.471 40.928 1.543 RESID 305 (L): H 7.164 7.164 7.676 -0.512 RESID 306 (Q): N 119.809 119.809 117.419 2.390 RESID 306 (Q): HA 3.668 3.668 3.640 0.028 RESID 306 (Q): C 178.274 178.274 178.462 -0.188 RESID 306 (Q): CA 60.371 60.371 59.379 0.992 RESID 306 (Q): CB 28.158 28.158 28.642 -0.484 RESID 306 (Q): H 7.994 7.994 8.063 -0.069 RESID 307 (K): N 114.630 114.630 119.728 -5.098 RESID 307 (K): HA 4.195 4.195 4.119 0.076 RESID 307 (K): C 178.946 178.946 178.479 0.467 RESID 307 (K): CA 58.932 58.932 59.231 -0.299 RESID 307 (K): CB 32.208 32.208 31.993 0.215 RESID 307 (K): H 7.858 7.858 8.072 -0.214 RESID 308 (C): N 115.186 115.186 119.397 -4.211 RESID 308 (C): HA 4.211 4.211 4.025 0.186 RESID 308 (C): C 177.040 177.040 176.333 0.707 RESID 308 (C): CA 62.139 62.139 62.976 -0.837 RESID 308 (C): CB 27.478 27.478 27.231 0.247 RESID 308 (C): H 7.178 7.178 7.712 -0.534 RESID 309 (F): N 118.312 118.312 117.767 0.545 RESID 309 (F): HA 4.138 4.138 3.696 0.442 RESID 309 (F): C 178.096 178.096 178.444 -0.348 RESID 309 (F): CA 61.808 61.808 60.026 1.782 RESID 309 (F): CB 38.406 38.406 37.920 0.486 RESID 309 (F): H 7.712 7.712 7.781 -0.069 RESID 310 (D): N 121.804 121.804 120.612 1.192 RESID 310 (D): HA 4.430 4.430 4.573 -0.143 RESID 310 (D): C 177.822 177.822 178.065 -0.243 RESID 310 (D): CA 57.319 57.319 57.583 -0.264 RESID 310 (D): CB 40.507 40.507 41.055 -0.548 RESID 310 (D): H 8.468 8.468 7.859 0.609 RESID 311 (V): N 110.647 110.647 112.370 -1.723 RESID 311 (V): HA 4.323 4.323 4.309 0.014 RESID 311 (V): C 175.273 175.273 175.441 -0.168 RESID 311 (V): CA 61.382 61.382 61.612 -0.230 RESID 311 (V): CB 32.135 32.135 31.582 0.553 RESID 311 (V): H 7.298 7.298 7.482 -0.184 RESID 312 (K): N 119.155 119.155 118.098 1.057 RESID 312 (K): HA 3.718 3.718 4.469 -0.751 RESID 312 (K): C 174.686 174.686 175.794 -1.108 RESID 312 (K): CA 57.173 57.173 57.926 -0.753 RESID 312 (K): CB 29.674 29.674 30.140 -0.466 RESID 312 (K): H 7.774 7.774 7.819 -0.045 RESID 313 (D): N 118.801 118.801 120.006 -1.205 RESID 313 (D): HA 4.965 4.965 4.869 0.096 RESID 313 (D): C 176.401 176.401 176.567 -0.166 RESID 313 (D): CA 53.037 53.037 52.757 0.280 RESID 313 (D): CB 43.255 43.255 40.311 2.944 RESID 313 (D): H 7.352 7.352 7.622 -0.270 RESID 314 (V): N 124.253 124.253 125.090 -0.837 RESID 314 (V): HA 3.762 3.762 3.745 0.017 RESID 314 (V): C 177.537 177.537 177.476 0.061 RESID 314 (V): CA 65.129 65.129 66.222 -1.093 RESID 314 (V): CB 31.749 31.749 32.061 -0.312 RESID 314 (V): H 8.594 8.594 7.733 0.861 RESID 315 (Q): N 122.826 122.826 118.419 4.407 RESID 315 (Q): HA 4.071 4.071 3.983 0.088 RESID 315 (Q): C 178.413 178.413 178.764 -0.351 RESID 315 (Q): CA 58.831 58.831 58.862 -0.031 RESID 315 (Q): CB 28.023 28.023 28.184 -0.161 RESID 315 (Q): H 8.210 8.210 8.085 0.125 RESID 316 (M): N 120.940 120.940 119.142 1.798 RESID 316 (M): HA 4.038 4.038 4.199 -0.161 RESID 316 (M): C 179.022 179.022 178.190 0.832 RESID 316 (M): CA 58.718 58.718 58.325 0.393 RESID 316 (M): CB 33.348 33.348 32.597 0.751 RESID 316 (M): H 8.177 8.177 8.535 -0.358 RESID 317 (L): N 120.571 120.571 121.358 -0.787 RESID 317 (L): HA 4.275 4.275 3.877 0.398 RESID 317 (L): C 177.453 177.453 178.848 -1.395 RESID 317 (L): CA 58.369 58.369 57.748 0.621 RESID 317 (L): CB 41.908 41.908 41.535 0.373 RESID 317 (L): H 7.605 7.605 7.565 0.040 RESID 318 (Q): N 117.590 117.590 117.616 -0.026 RESID 318 (Q): HA 3.864 3.864 3.912 -0.048 RESID 318 (Q): C 179.153 179.153 178.322 0.831 RESID 318 (Q): CA 59.006 59.006 59.185 -0.179 RESID 318 (Q): CB 28.267 28.267 28.260 0.007 RESID 318 (Q): H 7.978 7.978 8.179 -0.201 RESID 319 (D): N 120.422 120.422 120.030 0.392 RESID 319 (D): HA 4.332 4.332 4.432 -0.100 RESID 319 (D): C 178.540 178.540 177.942 0.598 RESID 319 (D): CA 57.313 57.313 56.952 0.361 RESID 319 (D): CB 40.661 40.661 40.827 -0.166 RESID 319 (D): H 8.171 8.171 7.538 0.633 RESID 320 (A): N 123.057 123.057 121.773 1.284 RESID 320 (A): HA 4.013 4.013 3.992 0.021 RESID 320 (A): C 181.582 181.582 179.490 2.092 RESID 320 (A): CA 55.366 55.366 54.980 0.386 RESID 320 (A): CB 18.527 18.527 18.431 0.096 RESID 320 (A): H 8.243 8.243 7.417 0.826 RESID 321 (I): N 118.131 118.131 117.139 0.992 RESID 321 (I): HA 3.819 3.819 3.836 -0.017 RESID 321 (I): C 178.972 178.972 177.528 1.444 RESID 321 (I): CA 64.051 64.051 63.073 0.978 RESID 321 (I): CB 37.500 37.500 36.554 0.946 RESID 321 (I): H 8.543 8.543 7.375 1.168 RESID 322 (S): N 115.590 115.590 113.080 2.510 RESID 322 (S): HA 4.311 4.311 4.220 0.091 RESID 322 (S): C 174.802 174.802 175.585 -0.783 RESID 322 (S): CA 61.156 61.156 60.535 0.621 RESID 322 (S): CB 63.299 63.299 63.330 -0.031 RESID 322 (S): H 7.869 7.869 7.595 0.274 RESID 323 (K): N 119.262 119.262 118.035 1.227 RESID 323 (K): HA 4.402 4.402 4.289 0.113 RESID 323 (K): C 176.687 176.687 177.333 -0.646 RESID 323 (K): CA 56.341 56.341 56.778 -0.437 RESID 323 (K): CB 33.405 33.405 32.942 0.463 RESID 323 (K): H 7.111 7.111 7.244 -0.133 RESID 324 (M): N 118.953 118.953 119.939 -0.986 RESID 324 (M): HA 4.430 4.430 4.449 -0.019 RESID 324 (M): C 175.908 175.908 176.052 -0.144 RESID 324 (M): CA 55.476 55.476 55.657 -0.181 RESID 324 (M): CB 35.709 35.709 32.877 2.832 RESID 324 (M): H 7.363 7.363 7.459 -0.096 RESID 325 (D): N 124.530 124.530 120.544 3.986 RESID 325 (D): CB 42.242 42.242 41.235 1.007 RESID 325 (D): H 8.985 8.985 8.505 0.480 RESID 326 (P): HA 4.382 4.382 4.312 0.070 RESID 326 (P): C 179.207 179.207 178.039 1.168 RESID 326 (P): CA 65.516 65.516 65.472 0.044 RESID 326 (P): CB 32.456 32.456 32.030 0.426 RESID 327 (T): N 115.440 115.440 115.209 0.231 RESID 327 (T): HA 3.997 3.997 4.060 -0.063 RESID 327 (T): C 176.843 176.843 176.535 0.308 RESID 327 (T): CA 66.473 66.473 66.350 0.123 RESID 327 (T): CB 68.070 68.070 68.065 0.005 RESID 327 (T): H 8.450 8.450 8.368 0.082 RESID 328 (D): N 124.544 124.544 121.694 2.850 RESID 328 (D): HA 4.526 4.526 4.300 0.226 RESID 328 (D): C 177.647 177.647 177.795 -0.148 RESID 328 (D): CA 57.149 57.149 57.777 -0.628 RESID 328 (D): CB 40.920 40.920 40.352 0.568 RESID 328 (D): H 7.756 7.756 8.387 -0.631 RESID 329 (A): N 121.237 121.237 122.908 -1.671 RESID 329 (A): HA 4.095 4.095 4.026 0.069 RESID 329 (A): C 179.243 179.243 178.875 0.368 RESID 329 (A): CA 55.933 55.933 55.036 0.897 RESID 329 (A): CB 19.428 19.428 18.594 0.834 RESID 329 (A): H 8.715 8.715 7.796 0.919 RESID 330 (K): N 116.644 116.644 119.393 -2.749 RESID 330 (K): HA 4.002 4.002 4.007 -0.005 RESID 330 (K): C 178.390 178.390 178.558 -0.168 RESID 330 (K): CA 59.634 59.634 59.343 0.291 RESID 330 (K): CB 32.530 32.530 32.486 0.044 RESID 330 (K): H 7.876 7.876 7.781 0.095 RESID 331 (Y): N 119.783 119.783 120.140 -0.357 RESID 331 (Y): HA 4.172 4.172 4.126 0.046 RESID 331 (Y): C 177.952 177.952 177.979 -0.027 RESID 331 (Y): CA 61.009 61.009 61.333 -0.324 RESID 331 (Y): CB 38.258 38.258 38.304 -0.046 RESID 331 (Y): H 7.557 7.557 7.656 -0.099 RESID 332 (H): N 116.793 116.793 118.129 -1.336 RESID 332 (H): HA 4.228 4.228 3.827 0.401 RESID 332 (H): C 179.155 179.155 177.868 1.287 RESID 332 (H): CA 59.991 59.991 58.630 1.361 RESID 332 (H): CB 31.214 31.214 29.994 1.220 RESID 332 (H): H 8.215 8.215 7.845 0.370 RESID 333 (M): N 118.382 118.382 117.883 0.499 RESID 333 (M): HA 4.415 4.415 4.145 0.270 RESID 333 (M): C 178.846 178.846 178.532 0.314 RESID 333 (M): CA 58.202 58.202 58.907 -0.705 RESID 333 (M): CB 31.228 31.228 32.094 -0.866 RESID 333 (M): H 8.967 8.967 8.512 0.455 RESID 334 (Q): N 118.773 118.773 118.098 0.675 RESID 334 (Q): HA 3.923 3.923 4.016 -0.093 RESID 334 (Q): C 178.366 178.366 178.807 -0.441 RESID 334 (Q): CA 58.777 58.777 59.593 -0.816 RESID 334 (Q): CB 27.854 27.854 28.355 -0.501 RESID 334 (Q): H 8.243 8.243 8.085 0.158 RESID 335 (R): N 118.007 118.007 118.850 -0.843 RESID 335 (R): HA 3.993 3.993 4.101 -0.108 RESID 335 (R): C 180.309 180.309 178.573 1.736 RESID 335 (R): CA 59.572 59.572 58.081 1.491 RESID 335 (R): CB 30.014 30.014 29.339 0.675 RESID 335 (R): H 7.171 7.171 7.729 -0.558 RESID 336 (C): N 120.801 120.801 118.956 1.845 RESID 336 (C): HA 3.986 3.986 4.234 -0.248 RESID 336 (C): C 176.477 176.477 176.797 -0.320 RESID 336 (C): CA 65.132 65.132 61.888 3.244 RESID 336 (C): CB 26.911 26.911 26.962 -0.051 RESID 336 (C): H 8.413 8.413 7.808 0.605 RESID 337 (I): N 122.594 122.594 121.255 1.339 RESID 337 (I): HA 4.245 4.245 3.861 0.384 RESID 337 (I): C 180.573 180.573 178.899 1.674 RESID 337 (I): CA 64.660 64.660 65.216 -0.555 RESID 337 (I): CB 38.682 38.682 37.871 0.811 RESID 337 (I): H 8.384 8.384 8.009 0.375 RESID 338 (D): N 121.683 121.683 120.849 0.834 RESID 338 (D): HA 4.446 4.446 4.460 -0.014 RESID 338 (D): C 178.176 178.176 177.851 0.325 RESID 338 (D): CA 57.438 57.438 57.107 0.331 RESID 338 (D): CB 40.648 40.648 40.194 0.453 RESID 338 (D): H 9.059 9.059 8.394 0.665 RESID 339 (S): N 110.406 110.406 111.877 -1.471 RESID 339 (S): HA 4.584 4.584 4.874 -0.290 RESID 339 (S): C 174.949 174.949 174.420 0.529 RESID 339 (S): CA 58.648 58.648 58.268 0.380 RESID 339 (S): CB 65.489 65.489 63.847 1.642 RESID 339 (S): H 7.755 7.755 7.757 -0.002 RESID 340 (G): N 110.203 110.203 109.880 0.323 RESID 340 (G): C 173.630 173.630 175.155 -1.525 RESID 340 (G): CA 45.450 45.450 46.507 -1.057 RESID 340 (G): H 7.728 7.728 7.519 0.209 RESID 341 (L): N 122.062 122.062 118.308 3.754 RESID 341 (L): HA 4.115 4.115 4.300 -0.185 RESID 341 (L): C 176.398 176.398 176.764 -0.366 RESID 341 (L): CA 57.189 57.189 57.030 0.159 RESID 341 (L): CB 43.075 43.075 42.826 0.249 RESID 341 (L): H 8.034 8.034 7.930 0.104 RESID 342 (W): N 116.259 116.259 118.845 -2.586 RESID 342 (W): HA 4.964 4.964 4.687 0.277 RESID 342 (W): C 173.573 173.573 174.843 -1.270 RESID 342 (W): CA 55.522 55.522 56.354 -0.832 RESID 342 (W): CB 32.786 32.786 32.334 0.452 RESID 342 (W): H 7.433 7.433 7.434 -0.001 RESID 343 (V): N 126.451 126.451 124.246 2.205 RESID 343 (V): HA 4.218 4.218 4.391 -0.173 RESID 343 (V): H 7.896 7.896 7.971 -0.075 RESID 345 (N): HA 4.646 4.646 4.707 -0.061 RESID 345 (N): CA 53.794 53.794 53.428 0.366 RESID 345 (N): CB 38.725 38.725 39.257 -0.532 RESID 348 (A): N 124.716 124.716 122.975 1.741 RESID 348 (A): HA 4.320 4.320 4.201 0.119 RESID 348 (A): C 178.059 178.059 177.410 0.649 RESID 348 (A): CA 52.867 52.867 53.533 -0.666 RESID 348 (A): CB 19.128 19.128 18.826 0.302 RESID 348 (A): H 8.637 8.637 8.283 0.354 RESID 349 (S): N 114.746 114.746 113.211 1.535 RESID 349 (S): HA 4.426 4.426 4.250 0.176 RESID 349 (S): C 174.628 174.628 173.756 0.872 RESID 349 (S): CA 58.569 58.569 59.010 -0.441 RESID 349 (S): CB 63.827 63.827 63.469 0.357 RESID 349 (S): H 8.229 8.229 8.181 0.048 RESID 350 (E): N 122.713 122.713 121.794 0.919 RESID 350 (E): HA 4.314 4.314 4.421 -0.107 RESID 350 (E): C 176.101 176.101 174.943 1.158 RESID 350 (E): CA 56.415 56.415 56.171 0.244 RESID 350 (E): CB 30.314 30.314 29.637 0.677 RESID 350 (E): H 8.308 8.308 8.625 -0.317 RESID 351 (A): N 125.143 125.143 123.454 1.689 RESID 351 (A): HA 4.303 4.303 4.564 -0.261 RESID 351 (A): C 177.536 177.536 177.239 0.297 RESID 351 (A): CA 52.389 52.389 51.889 0.500 RESID 351 (A): CB 19.258 19.258 19.693 -0.435 RESID 351 (A): H 8.217 8.217 8.114 0.103 RESID 352 (K): N 121.415 121.415 122.099 -0.684 RESID 352 (K): HA 4.339 4.339 4.453 -0.114 RESID 352 (K): C 176.588 176.588 175.581 1.007 RESID 352 (K): CA 56.052 56.052 56.706 -0.654 RESID 352 (K): CB 33.241 33.241 33.254 -0.013 RESID 352 (K): H 8.322 8.322 8.409 -0.087 RESID 353 (E): N 122.517 122.517 124.316 -1.799 RESID 353 (E): HA 4.277 4.277 4.556 -0.279 RESID 353 (E): C 177.075 177.075 175.875 1.200 RESID 353 (E): CA 56.934 56.934 56.277 0.657 RESID 353 (E): CB 30.224 30.224 30.033 0.191 RESID 353 (E): H 8.489 8.489 8.754 -0.265 RESID 354 (G): N 110.658 110.658 109.269 1.389 RESID 354 (G): C 174.220 174.220 173.150 1.070 RESID 354 (G): CA 45.345 45.345 45.292 0.053 RESID 354 (G): H 8.515 8.515 8.094 0.421 RESID 355 (E): N 120.448 120.448 119.316 1.132 RESID 355 (E): HA 4.324 4.324 4.631 -0.307 RESID 355 (E): C 176.604 176.604 174.725 1.879 RESID 355 (E): CA 56.393 56.393 55.680 0.713 RESID 355 (E): CB 30.469 30.469 31.134 -0.665 RESID 355 (E): H 8.181 8.181 8.173 0.008 RESID 356 (E): N 122.099 122.099 119.474 2.625 RESID 356 (E): HA 4.274 4.274 4.644 -0.370 RESID 356 (E): C 176.172 176.172 175.473 0.699 RESID 356 (E): CA 56.549 56.549 55.639 0.909 RESID 356 (E): CB 30.260 30.260 31.484 -1.224 RESID 356 (E): H 8.526 8.526 8.368 0.158 RESID 357 (A): N 125.548 125.548 124.805 0.743 RESID 357 (A): HA 4.370 4.370 4.768 -0.398 RESID 357 (A): C 177.938 177.938 178.314 -0.376 RESID 357 (A): CA 52.506 52.506 53.184 -0.678 RESID 357 (A): CB 19.585 19.585 19.330 0.255 RESID 357 (A): H 8.345 8.345 8.961 -0.616 RESID 358 (G): N 108.542 108.542 109.084 -0.542 RESID 358 (G): CA 44.729 44.729 44.354 0.375 RESID 358 (G): H 8.262 8.262 8.186 0.076 RESID 359 (P): HA 4.438 4.438 4.593 -0.155 RESID 359 (P): C 177.625 177.625 176.564 1.061 RESID 359 (P): CA 63.793 63.793 62.791 1.002 RESID 359 (P): CB 32.217 32.217 32.575 -0.359 RESID 360 (G): N 109.322 109.322 106.946 2.376 RESID 360 (G): C 173.455 173.455 172.736 0.719 RESID 360 (G): CA 44.893 44.893 45.060 -0.168 RESID 360 (G): H 8.422 8.422 8.145 0.277 RESID 361 (D): N 121.888 121.888 120.308 1.580 RESID 361 (D): H 8.132 8.132 8.262 -0.130 RESID 362 (P): HA 4.399 4.399 4.211 0.188 RESID 362 (P): C 177.280 177.280 176.605 0.675 RESID 362 (P): CA 63.756 63.756 63.930 -0.174 RESID 362 (P): CB 32.219 32.219 32.614 -0.395 RESID 363 (L): N 120.709 120.709 117.945 2.764 RESID 363 (L): HA 4.284 4.284 4.159 0.125 RESID 363 (L): C 177.647 177.647 176.172 1.475 RESID 363 (L): CA 55.500 55.500 54.835 0.665 RESID 363 (L): CB 41.776 41.776 41.108 0.668 RESID 363 (L): H 8.370 8.370 7.918 0.452 RESID 364 (L): N 121.784 121.784 117.260 4.524 RESID 364 (L): HA 4.340 4.340 4.815 -0.475 RESID 364 (L): C 177.360 177.360 176.700 0.660 RESID 364 (L): CA 55.198 55.198 54.984 0.214 RESID 364 (L): CB 42.367 42.367 42.005 0.361 RESID 364 (L): H 7.903 7.903 7.777 0.126 RESID 365 (E): N 121.066 121.066 120.792 0.274 RESID 365 (E): HA 4.270 4.270 4.454 -0.184 RESID 365 (E): C 175.954 175.954 177.151 -1.197 RESID 365 (E): CA 56.486 56.486 56.029 0.457 RESID 365 (E): CB 30.425 30.425 30.340 0.085 RESID 365 (E): H 8.104 8.104 8.499 -0.395 RESID 366 (A): N 124.942 124.942 122.328 2.614 RESID 366 (A): HA 4.328 4.328 4.167 0.161 RESID 366 (A): C 177.335 177.335 175.822 1.513 RESID 366 (A): CA 52.361 52.361 52.326 0.035 RESID 366 (A): CB 19.323 19.323 18.944 0.379 RESID 366 (A): H 8.155 8.155 7.734 0.421 RESID 367 (V): N 120.970 120.970 119.379 1.591 RESID 367 (V): HA 4.379 4.379 4.374 0.005 RESID 367 (V): CA 59.851 59.851 60.572 -0.721 RESID 367 (V): H 8.016 8.016 8.111 -0.095 RESID 368 (P): HA 4.365 4.365 4.469 -0.104 RESID 368 (P): C 176.737 176.737 176.065 0.672 RESID 368 (P): CA 63.297 63.297 63.400 -0.103 RESID 368 (P): CB 32.241 32.241 32.055 0.186 RESID 369 (K): N 122.406 122.406 120.018 2.388 RESID 369 (K): HA 4.415 4.415 4.217 0.198 RESID 369 (K): C 177.024 177.024 175.589 1.435 RESID 369 (K): CA 56.111 56.111 56.659 -0.548 RESID 369 (K): CB 33.187 33.187 32.328 0.859 RESID 369 (K): H 8.469 8.469 8.199 0.270 RESID 370 (T): N 115.455 115.455 115.741 -0.286 RESID 370 (T): HA 4.389 4.389 4.516 -0.127 RESID 370 (T): C 175.159 175.159 173.113 2.046 RESID 370 (T): CA 61.871 61.871 61.933 -0.062 RESID 370 (T): CB 70.171 70.171 70.163 0.007 RESID 370 (T): H 8.358 8.358 8.119 0.239 RESID 371 (G): N 111.361 111.361 112.228 -0.867 RESID 371 (G): C 173.914 173.914 173.361 0.553 RESID 371 (G): CA 45.398 45.398 45.182 0.216 RESID 371 (G): H 8.543 8.543 8.168 0.375 RESID 372 (D): N 120.708 120.708 125.670 -4.962 RESID 372 (D): HA 4.630 4.630 4.672 -0.042 RESID 372 (D): C 176.463 176.463 176.605 -0.142 RESID 372 (D): CA 54.334 54.334 53.425 0.909 RESID 372 (D): CB 41.165 41.165 41.122 0.043 RESID 372 (D): H 8.270 8.270 8.518 -0.248 RESID 373 (E): N 121.392 121.392 118.891 2.501 RESID 373 (E): HA 4.251 4.251 4.104 0.147 RESID 373 (E): C 176.596 176.596 177.212 -0.616 RESID 373 (E): CA 57.102 57.102 57.642 -0.540 RESID 373 (E): CB 29.934 29.934 29.578 0.356 RESID 373 (E): H 8.517 8.517 7.744 0.773 RESID 374 (K): N 121.569 121.569 120.274 1.295 RESID 374 (K): HA 4.285 4.285 4.186 0.099 RESID 374 (K): C 176.229 176.229 176.355 -0.126 RESID 374 (K): CA 56.391 56.391 56.459 -0.068 RESID 374 (K): CB 33.069 33.069 31.964 1.105 RESID 374 (K): H 8.286 8.286 8.096 0.190 RESID 375 (D): N 121.544 121.544 123.467 -1.923 RESID 375 (D): HA 4.629 4.629 4.669 -0.040 RESID 375 (D): C 176.127 176.127 176.276 -0.149 RESID 375 (D): CA 54.434 54.434 54.834 -0.400 RESID 375 (D): CB 40.918 40.918 41.528 -0.610 RESID 375 (D): H 8.308 8.308 8.111 0.197 RESID 376 (V): N 119.657 119.657 115.458 4.199 RESID 376 (V): HA 4.029 4.029 4.095 -0.066 RESID 376 (V): C 176.114 176.114 175.663 0.451 RESID 376 (V): CA 61.988 61.988 63.415 -1.427 RESID 376 (V): CB 32.737 32.737 32.280 0.457 RESID 376 (V): H 8.015 8.015 7.687 0.328 RESID 377 (S): N 120.254 120.254 120.522 -0.268 RESID 377 (S): HA 4.515 4.515 4.509 0.006 RESID 377 (S): C 173.607 173.607 173.623 -0.016 RESID 377 (S): CA 58.450 58.450 58.632 -0.182 RESID 377 (S): CB 63.987 63.987 63.838 0.149 RESID 377 (S): H 8.416 8.416 8.545 -0.129 N HA C CA CB H RESID 288 (G): -0.635 ----- ----- ----- ----- 0.192 RESID 289 (P): ----- -0.168 1.520 1.488 -0.555 ----- RESID 290 (G): 0.415 ----- 1.111 0.162 ----- 0.268 RESID 291 (G): -4.923 ----- -0.400 0.533 ----- -0.345 RESID 292 (L): -5.911 -0.168 -0.911 0.651 1.737 -0.223 RESID 293 (D): 0.456 0.055 ----- -1.855 0.319 -0.136 RESID 294 (P): ----- -0.094 0.218 -0.391 -0.450 ----- RESID 295 (V): 2.566 0.004 -0.261 -0.395 -0.289 0.412 RESID 296 (E): 0.659 0.039 1.721 -0.898 0.063 -1.335 RESID 297 (V): -0.695 -0.230 1.233 0.281 -0.184 0.731 RESID 298 (Y): 2.138 -0.415 -0.271 0.407 -0.544 0.398 RESID 299 (E): 0.624 -0.484 -0.532 0.209 -0.212 0.024 RESID 300 (S): -0.769 0.081 0.224 0.079 1.329 -0.000 RESID 301 (L): 1.522 -0.567 ----- 1.822 -1.549 0.083 RESID 302 (P): ----- -0.179 0.710 0.108 -0.438 ----- RESID 303 (E): 4.314 0.014 -1.031 -0.798 0.359 0.120 RESID 304 (E): -1.780 0.011 0.357 0.684 0.457 0.688 RESID 305 (L): -5.854 0.604 -0.210 -0.317 1.543 -0.512 RESID 306 (Q): 2.390 0.028 -0.188 0.992 -0.484 -0.069 RESID 307 (K): -5.098 0.076 0.467 -0.299 0.215 -0.214 RESID 308 (C): -4.211 0.186 0.707 -0.837 0.247 -0.534 RESID 309 (F): 0.545 0.442 -0.348 1.782 0.486 -0.069 RESID 310 (D): 1.192 -0.143 -0.243 -0.264 -0.548 0.609 RESID 311 (V): -1.723 0.014 -0.168 -0.230 0.553 -0.184 RESID 312 (K): 1.057 -0.751 -1.108 -0.753 -0.466 -0.045 RESID 313 (D): -1.205 0.096 -0.166 0.280 2.944 -0.270 RESID 314 (V): -0.837 0.017 0.061 -1.093 -0.312 0.861 RESID 315 (Q): 4.407 0.088 -0.351 -0.031 -0.161 0.125 RESID 316 (M): 1.798 -0.161 0.832 0.393 0.751 -0.358 RESID 317 (L): -0.787 0.398 -1.395 0.621 0.373 0.040 RESID 318 (Q): -0.026 -0.048 0.831 -0.179 0.007 -0.201 RESID 319 (D): 0.392 -0.100 0.598 0.361 -0.166 0.633 RESID 320 (A): 1.284 0.021 2.092 0.386 0.096 0.826 RESID 321 (I): 0.992 -0.017 1.444 0.978 0.946 1.168 RESID 322 (S): 2.510 0.091 -0.783 0.621 -0.031 0.274 RESID 323 (K): 1.227 0.113 -0.646 -0.437 0.463 -0.133 RESID 324 (M): -0.986 -0.019 -0.144 -0.181 2.832 -0.096 RESID 325 (D): 3.986 ----- ----- ----- 1.007 0.480 RESID 326 (P): ----- 0.070 1.168 0.044 0.426 ----- RESID 327 (T): 0.231 -0.063 0.308 0.123 0.005 0.082 RESID 328 (D): 2.850 0.226 -0.148 -0.628 0.568 -0.631 RESID 329 (A): -1.671 0.069 0.368 0.897 0.834 0.919 RESID 330 (K): -2.749 -0.005 -0.168 0.291 0.044 0.095 RESID 331 (Y): -0.357 0.046 -0.027 -0.324 -0.046 -0.099 RESID 332 (H): -1.336 0.401 1.287 1.361 1.220 0.370 RESID 333 (M): 0.499 0.270 0.314 -0.705 -0.866 0.455 RESID 334 (Q): 0.675 -0.093 -0.441 -0.816 -0.501 0.158 RESID 335 (R): -0.843 -0.108 1.736 1.491 0.675 -0.558 RESID 336 (C): 1.845 -0.248 -0.320 3.244 -0.051 0.605 RESID 337 (I): 1.339 0.384 1.674 -0.555 0.811 0.375 RESID 338 (D): 0.834 -0.014 0.325 0.331 0.453 0.665 RESID 339 (S): -1.471 -0.290 0.529 0.380 1.642 -0.002 RESID 340 (G): 0.323 ----- -1.525 -1.057 ----- 0.209 RESID 341 (L): 3.754 -0.185 -0.366 0.159 0.249 0.104 RESID 342 (W): -2.586 0.277 -1.270 -0.832 0.452 -0.001 RESID 343 (V): 2.205 -0.173 ----- ----- ----- -0.075 RESID 345 (N): ----- -0.061 ----- 0.366 -0.532 ----- RESID 348 (A): 1.741 0.119 0.649 -0.666 0.302 0.354 RESID 349 (S): 1.535 0.176 0.872 -0.441 0.357 0.048 RESID 350 (E): 0.919 -0.107 1.158 0.244 0.677 -0.317 RESID 351 (A): 1.689 -0.261 0.297 0.500 -0.435 0.103 RESID 352 (K): -0.684 -0.114 1.007 -0.654 -0.013 -0.087 RESID 353 (E): -1.799 -0.279 1.200 0.657 0.191 -0.265 RESID 354 (G): 1.389 ----- 1.070 0.053 ----- 0.421 RESID 355 (E): 1.132 -0.307 1.879 0.713 -0.665 0.008 RESID 356 (E): 2.625 -0.370 0.699 0.909 -1.224 0.158 RESID 357 (A): 0.743 -0.398 -0.376 -0.678 0.255 -0.616 RESID 358 (G): -0.542 ----- ----- 0.375 ----- 0.076 RESID 359 (P): ----- -0.155 1.061 1.002 -0.359 ----- RESID 360 (G): 2.376 ----- 0.719 -0.168 ----- 0.277 RESID 361 (D): 1.580 ----- ----- ----- ----- -0.130 RESID 362 (P): ----- 0.188 0.675 -0.174 -0.395 ----- RESID 363 (L): 2.764 0.125 1.475 0.665 0.668 0.452 RESID 364 (L): 4.524 -0.475 0.660 0.214 0.361 0.126 RESID 365 (E): 0.274 -0.184 -1.197 0.457 0.085 -0.395 RESID 366 (A): 2.614 0.161 1.513 0.035 0.379 0.421 RESID 367 (V): 1.591 0.005 ----- -0.721 ----- -0.095 RESID 368 (P): ----- -0.104 0.672 -0.103 0.186 ----- RESID 369 (K): 2.388 0.198 1.435 -0.548 0.859 0.270 RESID 370 (T): -0.286 -0.127 2.046 -0.062 0.007 0.239 RESID 371 (G): -0.867 ----- 0.553 0.216 ----- 0.375 RESID 372 (D): -4.962 -0.042 -0.142 0.909 0.043 -0.248 RESID 373 (E): 2.501 0.147 -0.616 -0.540 0.356 0.773 RESID 374 (K): 1.295 0.099 -0.126 -0.068 1.105 0.190 RESID 375 (D): -1.923 -0.040 -0.149 -0.400 -0.610 0.197 RESID 376 (V): 4.199 -0.066 0.451 -1.427 0.457 0.328 RESID 377 (S): -0.268 0.006 -0.016 -0.182 0.149 -0.129 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 79 Average Difference: -0.369 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 94 Average Difference: -0.006 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 79 Average Difference: -0.346 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.785 ppm Count: 84 Average Difference: -0.083 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.782 ppm Count: 77 Average Difference: -0.239 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 79 Average Difference: -0.106 +/- 0.408 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.227 0.319 RESID 287 (M): C 176.456 176.456 175.435 1.021 RESID 287 (M): CA 55.062 55.062 56.162 -1.100 RESID 287 (M): CB 33.474 33.474 33.045 0.428 RESID 288 (G): N 109.239 109.239 108.016 1.223 RESID 288 (G): H 8.314 8.314 8.372 -0.058 RESID 289 (P): HA 4.436 4.436 4.470 -0.034 RESID 289 (P): C 177.731 177.731 178.020 -0.289 RESID 289 (P): CA 64.156 64.156 63.004 1.152 RESID 289 (P): CB 31.993 31.993 32.184 -0.191 RESID 290 (G): N 108.144 108.144 108.840 -0.696 RESID 290 (G): C 174.892 174.892 174.244 0.648 RESID 290 (G): CA 45.065 45.065 44.913 0.152 RESID 290 (G): H 8.583 8.583 8.001 0.582 RESID 291 (G): N 107.784 107.784 110.794 -3.010 RESID 291 (G): C 173.451 173.451 173.902 -0.451 RESID 291 (G): CA 45.477 45.477 44.593 0.884 RESID 291 (G): H 8.090 8.090 8.437 -0.347 RESID 292 (L): N 119.139 119.139 121.889 -2.750 RESID 292 (L): HA 4.518 4.518 4.710 -0.192 RESID 292 (L): C 175.298 175.298 176.104 -0.806 RESID 292 (L): CA 53.589 53.589 54.043 -0.454 RESID 292 (L): CB 44.648 44.648 43.436 1.212 RESID 292 (L): H 7.330 7.330 8.031 -0.701 RESID 293 (D): N 124.712 124.712 124.071 0.641 RESID 293 (D): HA 5.052 5.052 4.945 0.107 RESID 293 (D): CA 51.068 51.068 52.163 -1.095 RESID 293 (D): CB 42.859 42.859 42.522 0.337 RESID 293 (D): H 8.783 8.783 8.687 0.096 RESID 294 (P): HA 4.224 4.224 4.346 -0.122 RESID 294 (P): C 178.508 178.508 178.748 -0.240 RESID 294 (P): CA 65.058 65.058 65.367 -0.309 RESID 294 (P): CB 31.792 31.792 32.074 -0.282 RESID 295 (V): N 121.762 121.762 119.235 2.527 RESID 295 (V): HA 3.711 3.711 3.706 0.005 RESID 295 (V): C 177.860 177.860 178.450 -0.590 RESID 295 (V): CA 66.648 66.648 66.580 0.068 RESID 295 (V): CB 31.221 31.221 31.285 -0.064 RESID 295 (V): H 8.215 8.215 7.975 0.240 RESID 296 (E): N 120.347 120.347 119.552 0.795 RESID 296 (E): HA 4.063 4.063 4.040 0.023 RESID 296 (E): C 180.463 180.463 178.646 1.817 RESID 296 (E): CA 58.987 58.987 59.841 -0.854 RESID 296 (E): CB 29.507 29.507 29.305 0.202 RESID 296 (E): H 7.195 7.195 8.556 -1.361 RESID 297 (V): N 118.204 118.204 119.531 -1.327 RESID 297 (V): HA 3.531 3.531 3.709 -0.178 RESID 297 (V): C 179.235 179.235 178.024 1.211 RESID 297 (V): CA 66.709 66.709 66.482 0.227 RESID 297 (V): CB 31.356 31.356 31.871 -0.515 RESID 297 (V): H 8.286 8.286 7.513 0.773 RESID 298 (Y): N 122.586 122.586 120.543 2.043 RESID 298 (Y): HA 3.762 3.762 4.051 -0.289 RESID 298 (Y): C 177.844 177.844 178.111 -0.267 RESID 298 (Y): CA 62.198 62.198 61.807 0.391 RESID 298 (Y): CB 38.322 38.322 38.654 -0.332 RESID 298 (Y): H 8.623 8.623 8.392 0.231 RESID 299 (E): N 116.485 116.485 116.028 0.457 RESID 299 (E): HA 3.785 3.785 4.266 -0.481 RESID 299 (E): C 176.636 176.636 177.099 -0.463 RESID 299 (E): CA 58.718 58.718 58.486 0.232 RESID 299 (E): CB 29.580 29.580 29.848 -0.268 RESID 299 (E): H 8.292 8.292 8.272 0.020 RESID 300 (S): N 113.046 113.046 113.947 -0.901 RESID 300 (S): HA 4.549 4.549 4.536 0.013 RESID 300 (S): C 173.963 173.963 173.964 -0.001 RESID 300 (S): CA 58.502 58.502 58.374 0.128 RESID 300 (S): CB 64.845 64.845 63.406 1.439 RESID 300 (S): H 7.728 7.728 7.663 0.065 RESID 301 (L): N 124.535 124.535 121.913 2.622 RESID 301 (L): HA 4.138 4.138 4.703 -0.565 RESID 301 (L): CA 53.047 53.047 51.486 1.561 RESID 301 (L): CB 41.865 41.865 43.559 -1.694 RESID 301 (L): H 7.326 7.326 7.252 0.074 RESID 302 (P): HA 4.415 4.415 4.612 -0.197 RESID 302 (P): C 178.093 178.093 177.372 0.721 RESID 302 (P): CA 62.171 62.171 62.205 -0.034 RESID 302 (P): CB 32.242 32.242 32.682 -0.440 RESID 303 (E): N 126.240 126.240 122.106 4.134 RESID 303 (E): HA 3.871 3.871 4.141 -0.270 RESID 303 (E): C 177.628 177.628 179.152 -1.524 RESID 303 (E): CA 60.070 60.070 60.437 -0.367 RESID 303 (E): CB 29.615 29.615 29.470 0.145 RESID 303 (E): H 9.001 9.001 8.876 0.125 RESID 304 (E): N 116.356 116.356 118.311 -1.955 RESID 304 (E): HA 3.942 3.942 3.976 -0.034 RESID 304 (E): C 178.946 178.946 178.495 0.451 RESID 304 (E): CA 59.812 59.812 59.521 0.291 RESID 304 (E): CB 29.161 29.161 29.262 -0.101 RESID 304 (E): H 9.375 9.375 8.609 0.766 RESID 305 (L): N 115.292 115.292 120.129 -4.837 RESID 305 (L): HA 4.272 4.272 3.934 0.338 RESID 305 (L): C 178.593 178.593 179.203 -0.610 RESID 305 (L): CA 57.030 57.030 57.762 -0.732 RESID 305 (L): CB 42.471 42.471 41.327 1.144 RESID 305 (L): H 7.164 7.164 7.789 -0.625 RESID 306 (Q): N 119.809 119.809 118.191 1.618 RESID 306 (Q): HA 3.668 3.668 3.785 -0.117 RESID 306 (Q): C 178.274 178.274 178.552 -0.278 RESID 306 (Q): CA 60.371 60.371 59.674 0.697 RESID 306 (Q): CB 28.158 28.158 28.692 -0.533 RESID 306 (Q): H 7.994 7.994 8.375 -0.381 RESID 307 (K): N 114.630 114.630 118.831 -4.201 RESID 307 (K): HA 4.195 4.195 4.151 0.044 RESID 307 (K): C 178.946 178.946 178.538 0.408 RESID 307 (K): CA 58.932 58.932 59.408 -0.476 RESID 307 (K): CB 32.208 32.208 31.979 0.229 RESID 307 (K): H 7.858 7.858 8.288 -0.430 RESID 308 (C): N 115.186 115.186 120.095 -4.909 RESID 308 (C): HA 4.211 4.211 4.185 0.026 RESID 308 (C): C 177.040 177.040 176.225 0.815 RESID 308 (C): CA 62.139 62.139 62.018 0.121 RESID 308 (C): CB 27.478 27.478 25.991 1.488 RESID 308 (C): H 7.178 7.178 7.659 -0.481 RESID 309 (F): N 118.312 118.312 118.227 0.085 RESID 309 (F): HA 4.138 4.138 4.254 -0.116 RESID 309 (F): C 178.096 178.096 178.634 -0.538 RESID 309 (F): CA 61.808 61.808 61.844 -0.036 RESID 309 (F): CB 38.406 38.406 38.565 -0.159 RESID 309 (F): H 7.712 7.712 8.137 -0.425 RESID 310 (D): N 121.804 121.804 119.319 2.485 RESID 310 (D): HA 4.430 4.430 4.516 -0.086 RESID 310 (D): C 177.822 177.822 177.655 0.167 RESID 310 (D): CA 57.319 57.319 57.740 -0.421 RESID 310 (D): CB 40.507 40.507 41.591 -1.084 RESID 310 (D): H 8.468 8.468 7.993 0.475 RESID 311 (V): N 110.647 110.647 114.191 -3.544 RESID 311 (V): HA 4.323 4.323 4.169 0.154 RESID 311 (V): C 175.273 175.273 175.362 -0.089 RESID 311 (V): CA 61.382 61.382 61.671 -0.289 RESID 311 (V): CB 32.135 32.135 30.994 1.141 RESID 311 (V): H 7.298 7.298 7.475 -0.177 RESID 312 (K): N 119.155 119.155 114.881 4.274 RESID 312 (K): HA 3.718 3.718 3.989 -0.271 RESID 312 (K): C 174.686 174.686 175.956 -1.270 RESID 312 (K): CA 57.173 57.173 57.556 -0.383 RESID 312 (K): CB 29.674 29.674 29.599 0.074 RESID 312 (K): H 7.774 7.774 7.617 0.157 RESID 313 (D): N 118.801 118.801 120.415 -1.614 RESID 313 (D): HA 4.965 4.965 4.852 0.113 RESID 313 (D): C 176.401 176.401 176.356 0.045 RESID 313 (D): CA 53.037 53.037 52.402 0.635 RESID 313 (D): CB 43.255 43.255 40.365 2.890 RESID 313 (D): H 7.352 7.352 7.606 -0.254 RESID 314 (V): N 124.253 124.253 124.716 -0.463 RESID 314 (V): HA 3.762 3.762 3.609 0.153 RESID 314 (V): C 177.537 177.537 177.500 0.037 RESID 314 (V): CA 65.129 65.129 66.136 -1.008 RESID 314 (V): CB 31.749 31.749 32.141 -0.392 RESID 314 (V): H 8.594 8.594 7.709 0.885 RESID 315 (Q): N 122.826 122.826 118.001 4.825 RESID 315 (Q): HA 4.071 4.071 3.977 0.094 RESID 315 (Q): C 178.413 178.413 178.641 -0.228 RESID 315 (Q): CA 58.831 58.831 58.756 0.075 RESID 315 (Q): CB 28.023 28.023 28.254 -0.231 RESID 315 (Q): H 8.210 8.210 8.136 0.074 RESID 316 (M): N 120.940 120.940 118.914 2.026 RESID 316 (M): HA 4.038 4.038 4.188 -0.150 RESID 316 (M): C 179.022 179.022 178.146 0.876 RESID 316 (M): CA 58.718 58.718 58.189 0.529 RESID 316 (M): CB 33.348 33.348 32.557 0.791 RESID 316 (M): H 8.177 8.177 8.085 0.092 RESID 317 (L): N 120.571 120.571 121.163 -0.592 RESID 317 (L): HA 4.275 4.275 3.837 0.438 RESID 317 (L): C 177.453 177.453 178.658 -1.205 RESID 317 (L): CA 58.369 58.369 57.693 0.676 RESID 317 (L): CB 41.908 41.908 41.486 0.422 RESID 317 (L): H 7.605 7.605 7.503 0.102 RESID 318 (Q): N 117.590 117.590 117.868 -0.278 RESID 318 (Q): HA 3.864 3.864 3.749 0.115 RESID 318 (Q): C 179.153 179.153 178.141 1.012 RESID 318 (Q): CA 59.006 59.006 59.193 -0.187 RESID 318 (Q): CB 28.267 28.267 28.197 0.070 RESID 318 (Q): H 7.978 7.978 8.179 -0.201 RESID 319 (D): N 120.422 120.422 119.539 0.883 RESID 319 (D): HA 4.332 4.332 4.383 -0.051 RESID 319 (D): C 178.540 178.540 177.740 0.800 RESID 319 (D): CA 57.313 57.313 57.365 -0.052 RESID 319 (D): CB 40.661 40.661 40.742 -0.081 RESID 319 (D): H 8.171 8.171 7.594 0.577 RESID 320 (A): N 123.057 123.057 121.684 1.373 RESID 320 (A): HA 4.013 4.013 4.019 -0.006 RESID 320 (A): C 181.582 181.582 179.723 1.859 RESID 320 (A): CA 55.366 55.366 54.916 0.450 RESID 320 (A): CB 18.527 18.527 18.434 0.093 RESID 320 (A): H 8.243 8.243 7.260 0.983 RESID 321 (I): N 118.131 118.131 117.580 0.551 RESID 321 (I): HA 3.819 3.819 3.743 0.076 RESID 321 (I): C 178.972 178.972 177.218 1.754 RESID 321 (I): CA 64.051 64.051 65.013 -0.962 RESID 321 (I): CB 37.500 37.500 37.979 -0.479 RESID 321 (I): H 8.543 8.543 7.284 1.259 RESID 322 (S): N 115.590 115.590 113.497 2.093 RESID 322 (S): HA 4.311 4.311 4.228 0.083 RESID 322 (S): C 174.802 174.802 175.906 -1.104 RESID 322 (S): CA 61.156 61.156 60.622 0.534 RESID 322 (S): CB 63.299 63.299 63.457 -0.158 RESID 322 (S): H 7.869 7.869 8.182 -0.313 RESID 323 (K): N 119.262 119.262 117.680 1.582 RESID 323 (K): HA 4.402 4.402 4.352 0.050 RESID 323 (K): C 176.687 176.687 177.545 -0.858 RESID 323 (K): CA 56.341 56.341 56.781 -0.440 RESID 323 (K): CB 33.405 33.405 32.702 0.703 RESID 323 (K): H 7.111 7.111 7.804 -0.693 RESID 324 (M): N 118.953 118.953 120.542 -1.589 RESID 324 (M): HA 4.430 4.430 4.418 0.012 RESID 324 (M): C 175.908 175.908 176.246 -0.338 RESID 324 (M): CA 55.476 55.476 55.851 -0.375 RESID 324 (M): CB 35.709 35.709 32.798 2.911 RESID 324 (M): H 7.363 7.363 7.664 -0.301 RESID 325 (D): N 124.530 124.530 120.454 4.076 RESID 325 (D): CB 42.242 42.242 40.957 1.285 RESID 325 (D): H 8.985 8.985 8.521 0.464 RESID 326 (P): HA 4.382 4.382 4.301 0.081 RESID 326 (P): C 179.207 179.207 178.072 1.135 RESID 326 (P): CA 65.516 65.516 65.561 -0.045 RESID 326 (P): CB 32.456 32.456 32.076 0.380 RESID 327 (T): N 115.440 115.440 114.915 0.525 RESID 327 (T): HA 3.997 3.997 4.052 -0.055 RESID 327 (T): C 176.843 176.843 176.438 0.405 RESID 327 (T): CA 66.473 66.473 66.382 0.091 RESID 327 (T): CB 68.070 68.070 68.014 0.056 RESID 327 (T): H 8.450 8.450 8.389 0.061 RESID 328 (D): N 124.544 124.544 121.969 2.575 RESID 328 (D): HA 4.526 4.526 4.330 0.196 RESID 328 (D): C 177.647 177.647 177.710 -0.063 RESID 328 (D): CA 57.149 57.149 57.243 -0.094 RESID 328 (D): CB 40.920 40.920 40.174 0.746 RESID 328 (D): H 7.756 7.756 8.418 -0.662 RESID 329 (A): N 121.237 121.237 122.713 -1.476 RESID 329 (A): HA 4.095 4.095 4.018 0.077 RESID 329 (A): C 179.243 179.243 178.918 0.325 RESID 329 (A): CA 55.933 55.933 55.222 0.711 RESID 329 (A): CB 19.428 19.428 18.490 0.938 RESID 329 (A): H 8.715 8.715 7.845 0.870 RESID 330 (K): N 116.644 116.644 119.359 -2.715 RESID 330 (K): HA 4.002 4.002 3.978 0.024 RESID 330 (K): C 178.390 178.390 178.497 -0.107 RESID 330 (K): CA 59.634 59.634 59.328 0.306 RESID 330 (K): CB 32.530 32.530 32.476 0.054 RESID 330 (K): H 7.876 7.876 7.768 0.108 RESID 331 (Y): N 119.783 119.783 120.330 -0.547 RESID 331 (Y): HA 4.172 4.172 4.085 0.087 RESID 331 (Y): C 177.952 177.952 178.011 -0.059 RESID 331 (Y): CA 61.009 61.009 61.392 -0.383 RESID 331 (Y): CB 38.258 38.258 38.219 0.039 RESID 331 (Y): H 7.557 7.557 7.631 -0.074 RESID 332 (H): N 116.793 116.793 117.410 -0.617 RESID 332 (H): HA 4.228 4.228 3.916 0.312 RESID 332 (H): C 179.155 179.155 177.852 1.303 RESID 332 (H): CA 59.991 59.991 58.619 1.372 RESID 332 (H): CB 31.214 31.214 29.385 1.829 RESID 332 (H): H 8.215 8.215 7.672 0.543 RESID 333 (M): N 118.382 118.382 118.257 0.125 RESID 333 (M): HA 4.415 4.415 4.174 0.241 RESID 333 (M): C 178.846 178.846 178.739 0.107 RESID 333 (M): CA 58.202 58.202 57.640 0.562 RESID 333 (M): CB 31.228 31.228 31.280 -0.052 RESID 333 (M): H 8.967 8.967 8.527 0.440 RESID 334 (Q): N 118.773 118.773 118.008 0.765 RESID 334 (Q): HA 3.923 3.923 4.050 -0.127 RESID 334 (Q): C 178.366 178.366 178.926 -0.560 RESID 334 (Q): CA 58.777 58.777 58.990 -0.213 RESID 334 (Q): CB 27.854 27.854 28.038 -0.184 RESID 334 (Q): H 8.243 8.243 8.042 0.201 RESID 335 (R): N 118.007 118.007 119.475 -1.468 RESID 335 (R): HA 3.993 3.993 4.114 -0.121 RESID 335 (R): C 180.309 180.309 178.801 1.508 RESID 335 (R): CA 59.572 59.572 58.129 1.443 RESID 335 (R): CB 30.014 30.014 29.524 0.490 RESID 335 (R): H 7.171 7.171 7.641 -0.470 RESID 336 (C): N 120.801 120.801 118.804 1.997 RESID 336 (C): HA 3.986 3.986 4.253 -0.267 RESID 336 (C): C 176.477 176.477 177.450 -0.973 RESID 336 (C): CA 65.132 65.132 63.957 1.175 RESID 336 (C): CB 26.911 26.911 27.800 -0.889 RESID 336 (C): H 8.413 8.413 8.055 0.358 RESID 337 (I): N 122.594 122.594 121.450 1.144 RESID 337 (I): HA 4.245 4.245 3.895 0.350 RESID 337 (I): C 180.573 180.573 178.741 1.832 RESID 337 (I): CA 64.660 64.660 65.418 -0.758 RESID 337 (I): CB 38.682 38.682 37.935 0.747 RESID 337 (I): H 8.384 8.384 8.314 0.070 RESID 338 (D): N 121.683 121.683 119.942 1.741 RESID 338 (D): HA 4.446 4.446 4.500 -0.053 RESID 338 (D): C 178.176 178.176 177.866 0.310 RESID 338 (D): CA 57.438 57.438 57.068 0.370 RESID 338 (D): CB 40.648 40.648 40.332 0.316 RESID 338 (D): H 9.059 9.059 8.263 0.796 RESID 339 (S): N 110.406 110.406 111.236 -0.830 RESID 339 (S): HA 4.584 4.584 4.804 -0.220 RESID 339 (S): C 174.949 174.949 175.306 -0.357 RESID 339 (S): CA 58.648 58.648 58.003 0.645 RESID 339 (S): CB 65.489 65.489 63.532 1.957 RESID 339 (S): H 7.755 7.755 7.874 -0.119 RESID 340 (G): N 110.203 110.203 110.833 -0.630 RESID 340 (G): C 173.630 173.630 174.497 -0.867 RESID 340 (G): CA 45.450 45.450 46.608 -1.158 RESID 340 (G): H 7.728 7.728 7.666 0.062 RESID 341 (L): N 122.062 122.062 117.600 4.462 RESID 341 (L): HA 4.115 4.115 4.265 -0.150 RESID 341 (L): C 176.398 176.398 176.611 -0.213 RESID 341 (L): CA 57.189 57.189 56.489 0.700 RESID 341 (L): CB 43.075 43.075 42.741 0.334 RESID 341 (L): H 8.034 8.034 7.915 0.119 RESID 342 (W): N 116.259 116.259 119.029 -2.770 RESID 342 (W): HA 4.964 4.964 4.935 0.029 RESID 342 (W): C 173.573 173.573 174.556 -0.983 RESID 342 (W): CA 55.522 55.522 56.757 -1.235 RESID 342 (W): CB 32.786 32.786 32.677 0.109 RESID 342 (W): H 7.433 7.433 7.469 -0.036 RESID 343 (V): N 126.451 126.451 127.500 -1.049 RESID 343 (V): HA 4.218 4.218 4.185 0.033 RESID 343 (V): H 7.896 7.896 7.675 0.221 RESID 345 (N): HA 4.646 4.646 4.744 -0.098 RESID 345 (N): CA 53.794 53.794 52.363 1.431 RESID 345 (N): CB 38.725 38.725 39.259 -0.534 RESID 348 (A): N 124.716 124.716 122.440 2.276 RESID 348 (A): HA 4.320 4.320 4.100 0.220 RESID 348 (A): C 178.059 178.059 176.954 1.105 RESID 348 (A): CA 52.867 52.867 53.031 -0.164 RESID 348 (A): CB 19.128 19.128 18.125 1.003 RESID 348 (A): H 8.637 8.637 8.372 0.265 RESID 349 (S): N 114.746 114.746 113.997 0.749 RESID 349 (S): HA 4.426 4.426 4.709 -0.283 RESID 349 (S): C 174.628 174.628 173.877 0.751 RESID 349 (S): CA 58.569 58.569 57.776 0.793 RESID 349 (S): CB 63.827 63.827 65.351 -1.524 RESID 349 (S): H 8.229 8.229 8.162 0.067 RESID 350 (E): N 122.713 122.713 120.232 2.481 RESID 350 (E): HA 4.314 4.314 4.285 0.029 RESID 350 (E): C 176.101 176.101 175.141 0.960 RESID 350 (E): CA 56.415 56.415 57.421 -1.006 RESID 350 (E): CB 30.314 30.314 30.807 -0.493 RESID 350 (E): H 8.308 8.308 8.579 -0.271 RESID 351 (A): N 125.143 125.143 121.688 3.455 RESID 351 (A): HA 4.303 4.303 4.011 0.292 RESID 351 (A): C 177.536 177.536 176.639 0.897 RESID 351 (A): CA 52.389 52.389 53.001 -0.612 RESID 351 (A): CB 19.258 19.258 18.714 0.544 RESID 351 (A): H 8.217 8.217 7.987 0.230 RESID 352 (K): N 121.415 121.415 121.058 0.357 RESID 352 (K): HA 4.339 4.339 4.270 0.069 RESID 352 (K): C 176.588 176.588 175.907 0.681 RESID 352 (K): CA 56.052 56.052 56.279 -0.228 RESID 352 (K): CB 33.241 33.241 33.147 0.095 RESID 352 (K): H 8.322 8.322 8.494 -0.172 RESID 353 (E): N 122.517 122.517 121.506 1.011 RESID 353 (E): HA 4.277 4.277 4.290 -0.013 RESID 353 (E): C 177.075 177.075 176.224 0.851 RESID 353 (E): CA 56.934 56.934 56.307 0.626 RESID 353 (E): CB 30.224 30.224 30.657 -0.433 RESID 353 (E): H 8.489 8.489 8.481 0.008 RESID 354 (G): N 110.658 110.658 111.155 -0.497 RESID 354 (G): C 174.220 174.220 172.206 2.014 RESID 354 (G): CA 45.345 45.345 44.979 0.366 RESID 354 (G): H 8.515 8.515 8.080 0.435 RESID 355 (E): N 120.448 120.448 120.232 0.216 RESID 355 (E): HA 4.324 4.324 4.561 -0.237 RESID 355 (E): C 176.604 176.604 175.308 1.296 RESID 355 (E): CA 56.393 56.393 55.754 0.639 RESID 355 (E): CB 30.469 30.469 30.976 -0.507 RESID 355 (E): H 8.181 8.181 8.175 0.006 RESID 356 (E): N 122.099 122.099 121.181 0.918 RESID 356 (E): HA 4.274 4.274 4.383 -0.109 RESID 356 (E): C 176.172 176.172 176.141 0.031 RESID 356 (E): CA 56.549 56.549 56.865 -0.316 RESID 356 (E): CB 30.260 30.260 30.231 0.029 RESID 356 (E): H 8.526 8.526 8.846 -0.320 RESID 357 (A): N 125.548 125.548 128.084 -2.536 RESID 357 (A): HA 4.370 4.370 4.308 0.062 RESID 357 (A): C 177.938 177.938 177.785 0.153 RESID 357 (A): CA 52.506 52.506 52.806 -0.300 RESID 357 (A): CB 19.585 19.585 19.503 0.082 RESID 357 (A): H 8.345 8.345 8.640 -0.295 RESID 358 (G): N 108.542 108.542 107.841 0.701 RESID 358 (G): CA 44.729 44.729 44.346 0.383 RESID 358 (G): H 8.262 8.262 7.950 0.312 RESID 359 (P): HA 4.438 4.438 4.530 -0.092 RESID 359 (P): C 177.625 177.625 176.353 1.272 RESID 359 (P): CA 63.793 63.793 63.056 0.737 RESID 359 (P): CB 32.217 32.217 32.626 -0.409 RESID 360 (G): N 109.322 109.322 109.119 0.203 RESID 360 (G): C 173.455 173.455 172.851 0.604 RESID 360 (G): CA 44.893 44.893 44.995 -0.102 RESID 360 (G): H 8.422 8.422 8.037 0.385 RESID 361 (D): N 121.888 121.888 119.688 2.200 RESID 361 (D): H 8.132 8.132 8.059 0.073 RESID 362 (P): HA 4.399 4.399 4.381 0.018 RESID 362 (P): C 177.280 177.280 177.429 -0.149 RESID 362 (P): CA 63.756 63.756 63.903 -0.147 RESID 362 (P): CB 32.219 32.219 32.206 0.013 RESID 363 (L): N 120.709 120.709 116.691 4.018 RESID 363 (L): HA 4.284 4.284 4.513 -0.229 RESID 363 (L): C 177.647 177.647 176.013 1.634 RESID 363 (L): CA 55.500 55.500 54.909 0.591 RESID 363 (L): CB 41.776 41.776 42.580 -0.803 RESID 363 (L): H 8.370 8.370 7.446 0.924 RESID 364 (L): N 121.784 121.784 120.208 1.576 RESID 364 (L): HA 4.340 4.340 3.949 0.391 RESID 364 (L): C 177.360 177.360 177.038 0.322 RESID 364 (L): CA 55.198 55.198 55.034 0.164 RESID 364 (L): CB 42.367 42.367 41.362 1.005 RESID 364 (L): H 7.903 7.903 8.022 -0.119 RESID 365 (E): N 121.066 121.066 117.898 3.168 RESID 365 (E): HA 4.270 4.270 3.849 0.421 RESID 365 (E): C 175.954 175.954 176.318 -0.364 RESID 365 (E): CA 56.486 56.486 58.134 -1.648 RESID 365 (E): CB 30.425 30.425 29.346 1.079 RESID 365 (E): H 8.104 8.104 8.948 -0.844 RESID 366 (A): N 124.942 124.942 120.979 3.963 RESID 366 (A): HA 4.328 4.328 4.041 0.287 RESID 366 (A): C 177.335 177.335 176.254 1.081 RESID 366 (A): CA 52.361 52.361 52.746 -0.385 RESID 366 (A): CB 19.323 19.323 18.850 0.473 RESID 366 (A): H 8.155 8.155 8.064 0.091 RESID 367 (V): N 120.970 120.970 117.078 3.892 RESID 367 (V): HA 4.379 4.379 4.168 0.211 RESID 367 (V): CA 59.851 59.851 60.403 -0.552 RESID 367 (V): H 8.016 8.016 8.109 -0.093 RESID 368 (P): HA 4.365 4.365 4.538 -0.173 RESID 368 (P): C 176.737 176.737 176.025 0.712 RESID 368 (P): CA 63.297 63.297 62.957 0.340 RESID 368 (P): CB 32.241 32.241 32.328 -0.087 RESID 369 (K): N 122.406 122.406 122.509 -0.103 RESID 369 (K): HA 4.415 4.415 4.384 0.031 RESID 369 (K): C 177.024 177.024 176.700 0.324 RESID 369 (K): CA 56.111 56.111 56.387 -0.276 RESID 369 (K): CB 33.187 33.187 33.074 0.113 RESID 369 (K): H 8.469 8.469 8.592 -0.123 RESID 370 (T): N 115.455 115.455 113.352 2.103 RESID 370 (T): HA 4.389 4.389 4.362 0.027 RESID 370 (T): C 175.159 175.159 175.107 0.052 RESID 370 (T): CA 61.871 61.871 62.410 -0.539 RESID 370 (T): CB 70.171 70.171 69.573 0.598 RESID 370 (T): H 8.358 8.358 7.831 0.527 RESID 371 (G): N 111.361 111.361 110.227 1.134 RESID 371 (G): C 173.914 173.914 172.683 1.231 RESID 371 (G): CA 45.398 45.398 44.648 0.750 RESID 371 (G): H 8.543 8.543 8.231 0.312 RESID 372 (D): N 120.708 120.708 120.949 -0.241 RESID 372 (D): HA 4.630 4.630 4.861 -0.231 RESID 372 (D): C 176.463 176.463 175.815 0.648 RESID 372 (D): CA 54.334 54.334 53.969 0.365 RESID 372 (D): CB 41.165 41.165 42.319 -1.154 RESID 372 (D): H 8.270 8.270 8.381 -0.111 RESID 373 (E): N 121.392 121.392 123.808 -2.416 RESID 373 (E): HA 4.251 4.251 4.223 0.028 RESID 373 (E): C 176.596 176.596 175.992 0.604 RESID 373 (E): CA 57.102 57.102 57.252 -0.149 RESID 373 (E): CB 29.934 29.934 30.372 -0.438 RESID 373 (E): H 8.517 8.517 8.795 -0.278 RESID 374 (K): N 121.569 121.569 120.307 1.262 RESID 374 (K): HA 4.285 4.285 4.437 -0.152 RESID 374 (K): C 176.229 176.229 175.689 0.540 RESID 374 (K): CA 56.391 56.391 56.232 0.159 RESID 374 (K): CB 33.069 33.069 32.490 0.579 RESID 374 (K): H 8.286 8.286 7.848 0.438 RESID 375 (D): N 121.544 121.544 124.503 -2.959 RESID 375 (D): HA 4.629 4.629 4.645 -0.016 RESID 375 (D): C 176.127 176.127 175.534 0.593 RESID 375 (D): CA 54.434 54.434 53.581 0.853 RESID 375 (D): CB 40.918 40.918 40.719 0.199 RESID 375 (D): H 8.308 8.308 8.712 -0.404 RESID 376 (V): N 119.657 119.657 119.649 0.008 RESID 376 (V): HA 4.029 4.029 3.797 0.232 RESID 376 (V): C 176.114 176.114 175.240 0.874 RESID 376 (V): CA 61.988 61.988 63.117 -1.129 RESID 376 (V): CB 32.737 32.737 30.866 1.871 RESID 376 (V): H 8.015 8.015 8.023 -0.008 RESID 377 (S): N 120.254 120.254 121.411 -1.157 RESID 377 (S): HA 4.515 4.515 4.599 -0.084 RESID 377 (S): C 173.607 173.607 173.572 0.035 RESID 377 (S): CA 58.450 58.450 59.444 -0.994 RESID 377 (S): CB 63.987 63.987 63.879 0.108 RESID 377 (S): H 8.416 8.416 8.528 -0.112 N HA C CA CB H RESID 288 (G): 1.223 ----- ----- ----- ----- -0.058 RESID 289 (P): ----- -0.034 -0.289 1.152 -0.191 ----- RESID 290 (G): -0.696 ----- 0.648 0.152 ----- 0.582 RESID 291 (G): -3.010 ----- -0.451 0.884 ----- -0.347 RESID 292 (L): -2.750 -0.192 -0.806 -0.454 1.212 -0.701 RESID 293 (D): 0.641 0.107 ----- -1.095 0.337 0.096 RESID 294 (P): ----- -0.122 -0.240 -0.309 -0.282 ----- RESID 295 (V): 2.527 0.005 -0.590 0.068 -0.064 0.240 RESID 296 (E): 0.795 0.023 1.817 -0.854 0.202 -1.361 RESID 297 (V): -1.327 -0.178 1.211 0.227 -0.515 0.773 RESID 298 (Y): 2.043 -0.289 -0.267 0.391 -0.332 0.231 RESID 299 (E): 0.457 -0.481 -0.463 0.232 -0.268 0.020 RESID 300 (S): -0.901 0.013 -0.001 0.128 1.439 0.065 RESID 301 (L): 2.622 -0.565 ----- 1.561 -1.694 0.074 RESID 302 (P): ----- -0.197 0.721 -0.034 -0.440 ----- RESID 303 (E): 4.134 -0.270 -1.524 -0.367 0.145 0.125 RESID 304 (E): -1.955 -0.034 0.451 0.291 -0.101 0.766 RESID 305 (L): -4.837 0.338 -0.610 -0.732 1.144 -0.625 RESID 306 (Q): 1.618 -0.117 -0.278 0.697 -0.533 -0.381 RESID 307 (K): -4.201 0.044 0.408 -0.476 0.229 -0.430 RESID 308 (C): -4.909 0.026 0.815 0.121 1.488 -0.481 RESID 309 (F): 0.085 -0.116 -0.538 -0.036 -0.159 -0.425 RESID 310 (D): 2.485 -0.086 0.167 -0.421 -1.084 0.475 RESID 311 (V): -3.544 0.154 -0.089 -0.289 1.141 -0.177 RESID 312 (K): 4.274 -0.271 -1.270 -0.383 0.074 0.157 RESID 313 (D): -1.614 0.113 0.045 0.635 2.890 -0.254 RESID 314 (V): -0.463 0.153 0.037 -1.008 -0.392 0.885 RESID 315 (Q): 4.825 0.094 -0.228 0.075 -0.231 0.074 RESID 316 (M): 2.026 -0.150 0.876 0.529 0.791 0.092 RESID 317 (L): -0.592 0.438 -1.205 0.676 0.422 0.102 RESID 318 (Q): -0.278 0.115 1.012 -0.187 0.070 -0.201 RESID 319 (D): 0.883 -0.051 0.800 -0.052 -0.081 0.577 RESID 320 (A): 1.373 -0.006 1.859 0.450 0.093 0.983 RESID 321 (I): 0.551 0.076 1.754 -0.962 -0.479 1.259 RESID 322 (S): 2.093 0.083 -1.104 0.534 -0.158 -0.313 RESID 323 (K): 1.582 0.050 -0.858 -0.440 0.703 -0.693 RESID 324 (M): -1.589 0.012 -0.338 -0.375 2.911 -0.301 RESID 325 (D): 4.076 ----- ----- ----- 1.285 0.464 RESID 326 (P): ----- 0.081 1.135 -0.045 0.380 ----- RESID 327 (T): 0.525 -0.055 0.405 0.091 0.056 0.061 RESID 328 (D): 2.575 0.196 -0.063 -0.094 0.746 -0.662 RESID 329 (A): -1.476 0.077 0.325 0.711 0.938 0.870 RESID 330 (K): -2.715 0.024 -0.107 0.306 0.054 0.108 RESID 331 (Y): -0.547 0.087 -0.059 -0.383 0.039 -0.074 RESID 332 (H): -0.617 0.312 1.303 1.372 1.829 0.543 RESID 333 (M): 0.125 0.241 0.107 0.562 -0.052 0.440 RESID 334 (Q): 0.765 -0.127 -0.560 -0.213 -0.184 0.201 RESID 335 (R): -1.468 -0.121 1.508 1.443 0.490 -0.470 RESID 336 (C): 1.997 -0.267 -0.973 1.175 -0.889 0.358 RESID 337 (I): 1.144 0.350 1.832 -0.758 0.747 0.070 RESID 338 (D): 1.741 -0.053 0.310 0.370 0.316 0.796 RESID 339 (S): -0.830 -0.220 -0.357 0.645 1.957 -0.119 RESID 340 (G): -0.630 ----- -0.867 -1.158 ----- 0.062 RESID 341 (L): 4.462 -0.150 -0.213 0.700 0.334 0.119 RESID 342 (W): -2.770 0.029 -0.983 -1.235 0.109 -0.036 RESID 343 (V): -1.049 0.033 ----- ----- ----- 0.221 RESID 345 (N): ----- -0.098 ----- 1.431 -0.534 ----- RESID 348 (A): 2.276 0.220 1.105 -0.164 1.003 0.265 RESID 349 (S): 0.749 -0.283 0.751 0.793 -1.524 0.067 RESID 350 (E): 2.481 0.029 0.960 -1.006 -0.493 -0.271 RESID 351 (A): 3.455 0.292 0.897 -0.612 0.544 0.230 RESID 352 (K): 0.357 0.069 0.681 -0.228 0.095 -0.172 RESID 353 (E): 1.011 -0.013 0.851 0.626 -0.433 0.008 RESID 354 (G): -0.497 ----- 2.014 0.366 ----- 0.435 RESID 355 (E): 0.216 -0.237 1.296 0.639 -0.507 0.006 RESID 356 (E): 0.918 -0.109 0.031 -0.316 0.029 -0.320 RESID 357 (A): -2.536 0.062 0.153 -0.300 0.082 -0.295 RESID 358 (G): 0.701 ----- ----- 0.383 ----- 0.312 RESID 359 (P): ----- -0.092 1.272 0.737 -0.409 ----- RESID 360 (G): 0.203 ----- 0.604 -0.102 ----- 0.385 RESID 361 (D): 2.200 ----- ----- ----- ----- 0.073 RESID 362 (P): ----- 0.018 -0.149 -0.147 0.013 ----- RESID 363 (L): 4.018 -0.229 1.634 0.591 -0.803 0.924 RESID 364 (L): 1.576 0.391 0.322 0.164 1.005 -0.119 RESID 365 (E): 3.168 0.421 -0.364 -1.648 1.079 -0.844 RESID 366 (A): 3.963 0.287 1.081 -0.385 0.473 0.091 RESID 367 (V): 3.892 0.211 ----- -0.552 ----- -0.093 RESID 368 (P): ----- -0.173 0.712 0.340 -0.087 ----- RESID 369 (K): -0.103 0.031 0.324 -0.276 0.113 -0.123 RESID 370 (T): 2.103 0.027 0.052 -0.539 0.598 0.527 RESID 371 (G): 1.134 ----- 1.231 0.750 ----- 0.312 RESID 372 (D): -0.241 -0.231 0.648 0.365 -1.154 -0.111 RESID 373 (E): -2.416 0.028 0.604 -0.149 -0.438 -0.278 RESID 374 (K): 1.262 -0.152 0.540 0.159 0.579 0.438 RESID 375 (D): -2.959 -0.016 0.593 0.853 0.199 -0.404 RESID 376 (V): 0.008 0.232 0.874 -1.129 1.871 -0.008 RESID 377 (S): -1.157 -0.084 0.035 -0.994 0.108 -0.112 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 79 Average Difference: -0.439 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 94 Average Difference: -0.035 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 79 Average Difference: -0.304 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 0.680 ppm Count: 84 Average Difference: -0.028 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 77 Average Difference: -0.237 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 79 Average Difference: -0.060 +/- 0.454 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 3.914 0.632 RESID 287 (M): C 176.456 176.456 175.893 0.563 RESID 287 (M): CA 55.062 55.062 56.884 -1.822 RESID 287 (M): CB 33.474 33.474 32.163 1.311 RESID 288 (G): N 109.239 109.239 105.394 3.845 RESID 288 (G): H 8.314 8.314 8.011 0.303 RESID 289 (P): HA 4.436 4.436 4.671 -0.235 RESID 289 (P): C 177.731 177.731 176.591 1.140 RESID 289 (P): CA 64.156 64.156 63.016 1.140 RESID 289 (P): CB 31.993 31.993 31.086 0.907 RESID 290 (G): N 108.144 108.144 112.262 -4.118 RESID 290 (G): C 174.892 174.892 173.259 1.633 RESID 290 (G): CA 45.065 45.065 45.716 -0.651 RESID 290 (G): H 8.583 8.583 8.241 0.342 RESID 291 (G): N 107.784 107.784 108.476 -0.692 RESID 291 (G): C 173.451 173.451 173.846 -0.395 RESID 291 (G): CA 45.477 45.477 44.895 0.583 RESID 291 (G): H 8.090 8.090 8.432 -0.342 RESID 292 (L): N 119.139 119.139 121.895 -2.756 RESID 292 (L): HA 4.518 4.518 4.793 -0.275 RESID 292 (L): C 175.298 175.298 175.981 -0.683 RESID 292 (L): CA 53.589 53.589 53.949 -0.360 RESID 292 (L): CB 44.648 44.648 43.276 1.372 RESID 292 (L): H 7.330 7.330 8.122 -0.792 RESID 293 (D): N 124.712 124.712 123.774 0.938 RESID 293 (D): HA 5.052 5.052 4.982 0.070 RESID 293 (D): CA 51.068 51.068 52.075 -1.007 RESID 293 (D): CB 42.859 42.859 42.315 0.544 RESID 293 (D): H 8.783 8.783 8.708 0.075 RESID 294 (P): HA 4.224 4.224 4.373 -0.149 RESID 294 (P): C 178.508 178.508 178.491 0.017 RESID 294 (P): CA 65.058 65.058 65.496 -0.438 RESID 294 (P): CB 31.792 31.792 31.950 -0.158 RESID 295 (V): N 121.762 121.762 119.978 1.784 RESID 295 (V): HA 3.711 3.711 3.858 -0.147 RESID 295 (V): C 177.860 177.860 178.656 -0.796 RESID 295 (V): CA 66.648 66.648 66.180 0.468 RESID 295 (V): CB 31.221 31.221 31.104 0.117 RESID 295 (V): H 8.215 8.215 7.951 0.264 RESID 296 (E): N 120.347 120.347 119.567 0.780 RESID 296 (E): HA 4.063 4.063 4.047 0.016 RESID 296 (E): C 180.463 180.463 178.721 1.742 RESID 296 (E): CA 58.987 58.987 59.941 -0.954 RESID 296 (E): CB 29.507 29.507 29.302 0.205 RESID 296 (E): H 7.195 7.195 8.561 -1.366 RESID 297 (V): N 118.204 118.204 119.083 -0.879 RESID 297 (V): HA 3.531 3.531 3.774 -0.243 RESID 297 (V): C 179.235 179.235 178.037 1.198 RESID 297 (V): CA 66.709 66.709 66.567 0.142 RESID 297 (V): CB 31.356 31.356 31.592 -0.236 RESID 297 (V): H 8.286 8.286 7.570 0.716 RESID 298 (Y): N 122.586 122.586 120.431 2.155 RESID 298 (Y): HA 3.762 3.762 4.203 -0.441 RESID 298 (Y): C 177.844 177.844 178.128 -0.284 RESID 298 (Y): CA 62.198 62.198 61.765 0.433 RESID 298 (Y): CB 38.322 38.322 38.864 -0.542 RESID 298 (Y): H 8.623 8.623 8.192 0.431 RESID 299 (E): N 116.485 116.485 116.089 0.396 RESID 299 (E): HA 3.785 3.785 4.268 -0.483 RESID 299 (E): C 176.636 176.636 177.104 -0.468 RESID 299 (E): CA 58.718 58.718 58.498 0.220 RESID 299 (E): CB 29.580 29.580 29.862 -0.282 RESID 299 (E): H 8.292 8.292 8.332 -0.040 RESID 300 (S): N 113.046 113.046 114.003 -0.957 RESID 300 (S): HA 4.549 4.549 4.523 0.026 RESID 300 (S): C 173.963 173.963 174.065 -0.102 RESID 300 (S): CA 58.502 58.502 58.439 0.063 RESID 300 (S): CB 64.845 64.845 63.404 1.441 RESID 300 (S): H 7.728 7.728 7.709 0.019 RESID 301 (L): N 124.535 124.535 121.936 2.599 RESID 301 (L): HA 4.138 4.138 4.659 -0.521 RESID 301 (L): CA 53.047 53.047 51.469 1.578 RESID 301 (L): CB 41.865 41.865 43.378 -1.513 RESID 301 (L): H 7.326 7.326 7.255 0.071 RESID 302 (P): HA 4.415 4.415 4.592 -0.177 RESID 302 (P): C 178.093 178.093 177.375 0.718 RESID 302 (P): CA 62.171 62.171 62.145 0.026 RESID 302 (P): CB 32.242 32.242 32.673 -0.431 RESID 303 (E): N 126.240 126.240 122.205 4.035 RESID 303 (E): HA 3.871 3.871 3.831 0.040 RESID 303 (E): C 177.628 177.628 178.771 -1.143 RESID 303 (E): CA 60.070 60.070 60.527 -0.457 RESID 303 (E): CB 29.615 29.615 29.320 0.295 RESID 303 (E): H 9.001 9.001 8.900 0.101 RESID 304 (E): N 116.356 116.356 118.956 -2.600 RESID 304 (E): HA 3.942 3.942 3.995 -0.053 RESID 304 (E): C 178.946 178.946 178.694 0.252 RESID 304 (E): CA 59.812 59.812 58.939 0.873 RESID 304 (E): CB 29.161 29.161 29.079 0.082 RESID 304 (E): H 9.375 9.375 8.627 0.748 RESID 305 (L): N 115.292 115.292 120.312 -5.020 RESID 305 (L): HA 4.272 4.272 3.641 0.631 RESID 305 (L): C 178.593 178.593 178.805 -0.212 RESID 305 (L): CA 57.030 57.030 57.659 -0.629 RESID 305 (L): CB 42.471 42.471 41.009 1.462 RESID 305 (L): H 7.164 7.164 7.667 -0.503 RESID 306 (Q): N 119.809 119.809 117.420 2.389 RESID 306 (Q): HA 3.668 3.668 3.663 0.005 RESID 306 (Q): C 178.274 178.274 178.467 -0.193 RESID 306 (Q): CA 60.371 60.371 59.376 0.995 RESID 306 (Q): CB 28.158 28.158 28.634 -0.476 RESID 306 (Q): H 7.994 7.994 8.052 -0.058 RESID 307 (K): N 114.630 114.630 119.982 -5.352 RESID 307 (K): HA 4.195 4.195 4.128 0.067 RESID 307 (K): C 178.946 178.946 178.446 0.500 RESID 307 (K): CA 58.932 58.932 59.091 -0.159 RESID 307 (K): CB 32.208 32.208 32.035 0.173 RESID 307 (K): H 7.858 7.858 8.066 -0.208 RESID 308 (C): N 115.186 115.186 119.198 -4.012 RESID 308 (C): HA 4.211 4.211 4.004 0.207 RESID 308 (C): C 177.040 177.040 176.325 0.715 RESID 308 (C): CA 62.139 62.139 63.189 -1.050 RESID 308 (C): CB 27.478 27.478 27.261 0.218 RESID 308 (C): H 7.178 7.178 7.695 -0.517 RESID 309 (F): N 118.312 118.312 117.764 0.548 RESID 309 (F): HA 4.138 4.138 3.655 0.483 RESID 309 (F): C 178.096 178.096 178.283 -0.187 RESID 309 (F): CA 61.808 61.808 60.071 1.737 RESID 309 (F): CB 38.406 38.406 37.947 0.459 RESID 309 (F): H 7.712 7.712 7.783 -0.071 RESID 310 (D): N 121.804 121.804 120.109 1.695 RESID 310 (D): HA 4.430 4.430 4.589 -0.159 RESID 310 (D): C 177.822 177.822 178.044 -0.222 RESID 310 (D): CA 57.319 57.319 57.530 -0.211 RESID 310 (D): CB 40.507 40.507 40.726 -0.219 RESID 310 (D): H 8.468 8.468 7.927 0.541 RESID 311 (V): N 110.647 110.647 112.889 -2.242 RESID 311 (V): HA 4.323 4.323 4.201 0.122 RESID 311 (V): C 175.273 175.273 175.432 -0.159 RESID 311 (V): CA 61.382 61.382 61.892 -0.510 RESID 311 (V): CB 32.135 32.135 30.608 1.527 RESID 311 (V): H 7.298 7.298 7.413 -0.115 RESID 312 (K): N 119.155 119.155 117.670 1.485 RESID 312 (K): HA 3.718 3.718 4.490 -0.772 RESID 312 (K): C 174.686 174.686 175.901 -1.215 RESID 312 (K): CA 57.173 57.173 58.010 -0.837 RESID 312 (K): CB 29.674 29.674 30.084 -0.410 RESID 312 (K): H 7.774 7.774 7.841 -0.067 RESID 313 (D): N 118.801 118.801 120.462 -1.661 RESID 313 (D): HA 4.965 4.965 4.864 0.101 RESID 313 (D): C 176.401 176.401 176.553 -0.152 RESID 313 (D): CA 53.037 53.037 52.437 0.600 RESID 313 (D): CB 43.255 43.255 40.182 3.073 RESID 313 (D): H 7.352 7.352 7.647 -0.295 RESID 314 (V): N 124.253 124.253 125.062 -0.809 RESID 314 (V): HA 3.762 3.762 3.812 -0.050 RESID 314 (V): C 177.537 177.537 177.790 -0.253 RESID 314 (V): CA 65.129 65.129 65.620 -0.491 RESID 314 (V): CB 31.749 31.749 31.659 0.090 RESID 314 (V): H 8.594 8.594 7.912 0.682 RESID 315 (Q): N 122.826 122.826 117.674 5.152 RESID 315 (Q): HA 4.071 4.071 4.013 0.058 RESID 315 (Q): C 178.413 178.413 178.672 -0.259 RESID 315 (Q): CA 58.831 58.831 58.766 0.065 RESID 315 (Q): CB 28.023 28.023 28.189 -0.166 RESID 315 (Q): H 8.210 8.210 8.156 0.054 RESID 316 (M): N 120.940 120.940 118.986 1.954 RESID 316 (M): HA 4.038 4.038 4.210 -0.172 RESID 316 (M): C 179.022 179.022 178.302 0.720 RESID 316 (M): CA 58.718 58.718 58.004 0.714 RESID 316 (M): CB 33.348 33.348 32.516 0.832 RESID 316 (M): H 8.177 8.177 7.669 0.508 RESID 317 (L): N 120.571 120.571 121.376 -0.805 RESID 317 (L): HA 4.275 4.275 3.870 0.405 RESID 317 (L): C 177.453 177.453 178.847 -1.394 RESID 317 (L): CA 58.369 58.369 57.724 0.645 RESID 317 (L): CB 41.908 41.908 41.526 0.382 RESID 317 (L): H 7.605 7.605 7.634 -0.029 RESID 318 (Q): N 117.590 117.590 117.740 -0.150 RESID 318 (Q): HA 3.864 3.864 3.901 -0.037 RESID 318 (Q): C 179.153 179.153 178.338 0.815 RESID 318 (Q): CA 59.006 59.006 59.165 -0.159 RESID 318 (Q): CB 28.267 28.267 28.294 -0.027 RESID 318 (Q): H 7.978 7.978 8.162 -0.184 RESID 319 (D): N 120.422 120.422 119.961 0.461 RESID 319 (D): HA 4.332 4.332 4.412 -0.080 RESID 319 (D): C 178.540 178.540 177.973 0.567 RESID 319 (D): CA 57.313 57.313 57.223 0.090 RESID 319 (D): CB 40.661 40.661 41.008 -0.347 RESID 319 (D): H 8.171 8.171 7.533 0.638 RESID 320 (A): N 123.057 123.057 122.307 0.750 RESID 320 (A): HA 4.013 4.013 4.057 -0.044 RESID 320 (A): C 181.582 181.582 179.905 1.677 RESID 320 (A): CA 55.366 55.366 54.997 0.369 RESID 320 (A): CB 18.527 18.527 18.286 0.241 RESID 320 (A): H 8.243 8.243 7.481 0.762 RESID 321 (I): N 118.131 118.131 116.977 1.154 RESID 321 (I): HA 3.819 3.819 3.867 -0.048 RESID 321 (I): C 178.972 178.972 177.634 1.338 RESID 321 (I): CA 64.051 64.051 62.875 1.176 RESID 321 (I): CB 37.500 37.500 36.642 0.858 RESID 321 (I): H 8.543 8.543 7.423 1.120 RESID 322 (S): N 115.590 115.590 112.933 2.657 RESID 322 (S): HA 4.311 4.311 4.244 0.067 RESID 322 (S): C 174.802 174.802 175.545 -0.743 RESID 322 (S): CA 61.156 61.156 60.632 0.524 RESID 322 (S): CB 63.299 63.299 63.426 -0.127 RESID 322 (S): H 7.869 7.869 7.612 0.257 RESID 323 (K): N 119.262 119.262 118.288 0.974 RESID 323 (K): HA 4.402 4.402 4.299 0.103 RESID 323 (K): C 176.687 176.687 177.370 -0.683 RESID 323 (K): CA 56.341 56.341 56.834 -0.493 RESID 323 (K): CB 33.405 33.405 32.873 0.532 RESID 323 (K): H 7.111 7.111 7.268 -0.157 RESID 324 (M): N 118.953 118.953 120.072 -1.119 RESID 324 (M): HA 4.430 4.430 4.436 -0.006 RESID 324 (M): C 175.908 175.908 175.445 0.463 RESID 324 (M): CA 55.476 55.476 55.676 -0.200 RESID 324 (M): CB 35.709 35.709 32.941 2.768 RESID 324 (M): H 7.363 7.363 7.466 -0.103 RESID 325 (D): N 124.530 124.530 120.166 4.364 RESID 325 (D): CB 42.242 42.242 41.471 0.771 RESID 325 (D): H 8.985 8.985 8.463 0.522 RESID 326 (P): HA 4.382 4.382 4.356 0.026 RESID 326 (P): C 179.207 179.207 178.583 0.624 RESID 326 (P): CA 65.516 65.516 65.674 -0.158 RESID 326 (P): CB 32.456 32.456 31.938 0.518 RESID 327 (T): N 115.440 115.440 114.104 1.336 RESID 327 (T): HA 3.997 3.997 4.104 -0.107 RESID 327 (T): C 176.843 176.843 176.498 0.345 RESID 327 (T): CA 66.473 66.473 66.604 -0.131 RESID 327 (T): CB 68.070 68.070 68.437 -0.367 RESID 327 (T): H 8.450 8.450 8.012 0.438 RESID 328 (D): N 124.544 124.544 121.059 3.485 RESID 328 (D): HA 4.526 4.526 4.348 0.178 RESID 328 (D): C 177.647 177.647 177.656 -0.009 RESID 328 (D): CA 57.149 57.149 56.894 0.255 RESID 328 (D): CB 40.920 40.920 40.425 0.495 RESID 328 (D): H 7.756 7.756 8.361 -0.605 RESID 329 (A): N 121.237 121.237 122.563 -1.326 RESID 329 (A): HA 4.095 4.095 4.064 0.031 RESID 329 (A): C 179.243 179.243 178.994 0.249 RESID 329 (A): CA 55.933 55.933 55.323 0.610 RESID 329 (A): CB 19.428 19.428 18.531 0.897 RESID 329 (A): H 8.715 8.715 7.841 0.874 RESID 330 (K): N 116.644 116.644 119.365 -2.721 RESID 330 (K): HA 4.002 4.002 3.998 0.004 RESID 330 (K): C 178.390 178.390 178.538 -0.148 RESID 330 (K): CA 59.634 59.634 59.346 0.288 RESID 330 (K): CB 32.530 32.530 32.482 0.048 RESID 330 (K): H 7.876 7.876 7.762 0.114 RESID 331 (Y): N 119.783 119.783 120.311 -0.528 RESID 331 (Y): HA 4.172 4.172 4.091 0.081 RESID 331 (Y): C 177.952 177.952 178.029 -0.077 RESID 331 (Y): CA 61.009 61.009 61.394 -0.385 RESID 331 (Y): CB 38.258 38.258 38.224 0.034 RESID 331 (Y): H 7.557 7.557 7.602 -0.045 RESID 332 (H): N 116.793 116.793 117.396 -0.603 RESID 332 (H): HA 4.228 4.228 3.940 0.288 RESID 332 (H): C 179.155 179.155 177.917 1.238 RESID 332 (H): CA 59.991 59.991 58.720 1.271 RESID 332 (H): CB 31.214 31.214 29.460 1.754 RESID 332 (H): H 8.215 8.215 7.685 0.530 RESID 333 (M): N 118.382 118.382 118.129 0.253 RESID 333 (M): HA 4.415 4.415 4.247 0.168 RESID 333 (M): C 178.846 178.846 178.723 0.123 RESID 333 (M): CA 58.202 58.202 57.867 0.335 RESID 333 (M): CB 31.228 31.228 31.450 -0.221 RESID 333 (M): H 8.967 8.967 8.603 0.364 RESID 334 (Q): N 118.773 118.773 118.163 0.610 RESID 334 (Q): HA 3.923 3.923 4.039 -0.116 RESID 334 (Q): C 178.366 178.366 178.867 -0.501 RESID 334 (Q): CA 58.777 58.777 59.128 -0.351 RESID 334 (Q): CB 27.854 27.854 28.140 -0.286 RESID 334 (Q): H 8.243 8.243 8.055 0.188 RESID 335 (R): N 118.007 118.007 119.185 -1.178 RESID 335 (R): HA 3.993 3.993 4.114 -0.121 RESID 335 (R): C 180.309 180.309 178.523 1.786 RESID 335 (R): CA 59.572 59.572 58.126 1.446 RESID 335 (R): CB 30.014 30.014 29.478 0.536 RESID 335 (R): H 7.171 7.171 7.726 -0.555 RESID 336 (C): N 120.801 120.801 119.832 0.969 RESID 336 (C): HA 3.986 3.986 4.279 -0.293 RESID 336 (C): C 176.477 176.477 177.273 -0.796 RESID 336 (C): CA 65.132 65.132 62.055 3.077 RESID 336 (C): CB 26.911 26.911 27.436 -0.525 RESID 336 (C): H 8.413 8.413 7.846 0.567 RESID 337 (I): N 122.594 122.594 121.359 1.235 RESID 337 (I): HA 4.245 4.245 3.850 0.395 RESID 337 (I): C 180.573 180.573 178.895 1.678 RESID 337 (I): CA 64.660 64.660 65.037 -0.377 RESID 337 (I): CB 38.682 38.682 37.982 0.700 RESID 337 (I): H 8.384 8.384 8.076 0.308 RESID 338 (D): N 121.683 121.683 119.764 1.919 RESID 338 (D): HA 4.446 4.446 4.485 -0.039 RESID 338 (D): C 178.176 178.176 177.767 0.409 RESID 338 (D): CA 57.438 57.438 56.938 0.500 RESID 338 (D): CB 40.648 40.648 40.511 0.137 RESID 338 (D): H 9.059 9.059 8.411 0.648 RESID 339 (S): N 110.406 110.406 111.449 -1.043 RESID 339 (S): HA 4.584 4.584 4.809 -0.225 RESID 339 (S): C 174.949 174.949 175.241 -0.292 RESID 339 (S): CA 58.648 58.648 57.388 1.260 RESID 339 (S): CB 65.489 65.489 63.356 2.133 RESID 339 (S): H 7.755 7.755 7.845 -0.090 RESID 340 (G): N 110.203 110.203 110.871 -0.668 RESID 340 (G): C 173.630 173.630 175.124 -1.494 RESID 340 (G): CA 45.450 45.450 46.579 -1.129 RESID 340 (G): H 7.728 7.728 7.556 0.172 RESID 341 (L): N 122.062 122.062 118.584 3.478 RESID 341 (L): HA 4.115 4.115 4.287 -0.172 RESID 341 (L): C 176.398 176.398 176.885 -0.487 RESID 341 (L): CA 57.189 57.189 57.081 0.108 RESID 341 (L): CB 43.075 43.075 42.828 0.248 RESID 341 (L): H 8.034 8.034 8.006 0.028 RESID 342 (W): N 116.259 116.259 119.078 -2.819 RESID 342 (W): HA 4.964 4.964 4.712 0.252 RESID 342 (W): C 173.573 173.573 174.450 -0.877 RESID 342 (W): CA 55.522 55.522 56.454 -0.932 RESID 342 (W): CB 32.786 32.786 32.563 0.223 RESID 342 (W): H 7.433 7.433 7.389 0.044 RESID 343 (V): N 126.451 126.451 124.205 2.246 RESID 343 (V): HA 4.218 4.218 4.377 -0.159 RESID 343 (V): H 7.896 7.896 7.921 -0.025 RESID 345 (N): HA 4.646 4.646 4.375 0.271 RESID 345 (N): CA 53.794 53.794 55.377 -1.583 RESID 345 (N): CB 38.725 38.725 38.544 0.181 RESID 348 (A): N 124.716 124.716 122.240 2.476 RESID 348 (A): HA 4.320 4.320 4.577 -0.257 RESID 348 (A): C 178.059 178.059 176.238 1.821 RESID 348 (A): CA 52.867 52.867 52.018 0.849 RESID 348 (A): CB 19.128 19.128 19.317 -0.189 RESID 348 (A): H 8.637 8.637 7.997 0.640 RESID 349 (S): N 114.746 114.746 114.635 0.111 RESID 349 (S): HA 4.426 4.426 4.563 -0.137 RESID 349 (S): C 174.628 174.628 174.163 0.465 RESID 349 (S): CA 58.569 58.569 57.203 1.366 RESID 349 (S): CB 63.827 63.827 64.866 -1.039 RESID 349 (S): H 8.229 8.229 7.645 0.584 RESID 350 (E): N 122.713 122.713 121.887 0.826 RESID 350 (E): HA 4.314 4.314 4.414 -0.100 RESID 350 (E): C 176.101 176.101 175.729 0.372 RESID 350 (E): CA 56.415 56.415 55.232 1.183 RESID 350 (E): CB 30.314 30.314 27.905 2.409 RESID 350 (E): H 8.308 8.308 8.622 -0.314 RESID 351 (A): N 125.143 125.143 123.251 1.892 RESID 351 (A): HA 4.303 4.303 4.207 0.096 RESID 351 (A): C 177.536 177.536 177.155 0.381 RESID 351 (A): CA 52.389 52.389 53.087 -0.699 RESID 351 (A): CB 19.258 19.258 19.570 -0.312 RESID 351 (A): H 8.217 8.217 7.383 0.834 RESID 352 (K): N 121.415 121.415 122.833 -1.418 RESID 352 (K): HA 4.339 4.339 4.375 -0.036 RESID 352 (K): C 176.588 176.588 175.901 0.687 RESID 352 (K): CA 56.052 56.052 55.757 0.295 RESID 352 (K): CB 33.241 33.241 34.173 -0.932 RESID 352 (K): H 8.322 8.322 8.283 0.039 RESID 353 (E): N 122.517 122.517 119.779 2.738 RESID 353 (E): HA 4.277 4.277 4.063 0.214 RESID 353 (E): C 177.075 177.075 175.436 1.639 RESID 353 (E): CA 56.934 56.934 57.038 -0.104 RESID 353 (E): CB 30.224 30.224 28.403 1.821 RESID 353 (E): H 8.489 8.489 8.889 -0.400 RESID 354 (G): N 110.658 110.658 106.702 3.956 RESID 354 (G): C 174.220 174.220 172.225 1.995 RESID 354 (G): CA 45.345 45.345 44.679 0.666 RESID 354 (G): H 8.515 8.515 7.823 0.692 RESID 355 (E): N 120.448 120.448 121.365 -0.917 RESID 355 (E): HA 4.324 4.324 4.461 -0.137 RESID 355 (E): C 176.604 176.604 174.804 1.800 RESID 355 (E): CA 56.393 56.393 55.496 0.897 RESID 355 (E): CB 30.469 30.469 32.465 -1.996 RESID 355 (E): H 8.181 8.181 8.341 -0.160 RESID 356 (E): N 122.099 122.099 121.507 0.592 RESID 356 (E): HA 4.274 4.274 4.631 -0.357 RESID 356 (E): C 176.172 176.172 174.318 1.854 RESID 356 (E): CA 56.549 56.549 56.319 0.230 RESID 356 (E): CB 30.260 30.260 31.779 -1.519 RESID 356 (E): H 8.526 8.526 8.664 -0.138 RESID 357 (A): N 125.548 125.548 125.119 0.429 RESID 357 (A): HA 4.370 4.370 4.616 -0.246 RESID 357 (A): C 177.938 177.938 176.583 1.355 RESID 357 (A): CA 52.506 52.506 51.982 0.524 RESID 357 (A): CB 19.585 19.585 20.147 -0.562 RESID 357 (A): H 8.345 8.345 8.177 0.168 RESID 358 (G): N 108.542 108.542 108.778 -0.236 RESID 358 (G): CA 44.729 44.729 45.525 -0.796 RESID 358 (G): H 8.262 8.262 7.931 0.331 RESID 359 (P): HA 4.438 4.438 4.503 -0.065 RESID 359 (P): C 177.625 177.625 178.081 -0.456 RESID 359 (P): CA 63.793 63.793 63.689 0.104 RESID 359 (P): CB 32.217 32.217 32.553 -0.336 RESID 360 (G): N 109.322 109.322 107.868 1.454 RESID 360 (G): C 173.455 173.455 173.425 0.030 RESID 360 (G): CA 44.893 44.893 44.553 0.340 RESID 360 (G): H 8.422 8.422 7.979 0.443 RESID 361 (D): N 121.888 121.888 121.643 0.245 RESID 361 (D): H 8.132 8.132 8.685 -0.553 RESID 362 (P): HA 4.399 4.399 4.336 0.063 RESID 362 (P): C 177.280 177.280 177.180 0.100 RESID 362 (P): CA 63.756 63.756 64.051 -0.295 RESID 362 (P): CB 32.219 32.219 32.336 -0.117 RESID 363 (L): N 120.709 120.709 117.781 2.928 RESID 363 (L): HA 4.284 4.284 4.581 -0.297 RESID 363 (L): C 177.647 177.647 175.869 1.778 RESID 363 (L): CA 55.500 55.500 55.065 0.435 RESID 363 (L): CB 41.776 41.776 42.534 -0.758 RESID 363 (L): H 8.370 8.370 7.698 0.672 RESID 364 (L): N 121.784 121.784 117.947 3.837 RESID 364 (L): HA 4.340 4.340 4.691 -0.351 RESID 364 (L): C 177.360 177.360 176.366 0.994 RESID 364 (L): CA 55.198 55.198 54.938 0.260 RESID 364 (L): CB 42.367 42.367 42.013 0.354 RESID 364 (L): H 7.903 7.903 8.068 -0.165 RESID 365 (E): N 121.066 121.066 122.213 -1.147 RESID 365 (E): HA 4.270 4.270 4.482 -0.212 RESID 365 (E): C 175.954 175.954 175.694 0.260 RESID 365 (E): CA 56.486 56.486 56.214 0.272 RESID 365 (E): CB 30.425 30.425 29.073 1.352 RESID 365 (E): H 8.104 8.104 8.488 -0.384 RESID 366 (A): N 124.942 124.942 125.991 -1.049 RESID 366 (A): HA 4.328 4.328 4.418 -0.090 RESID 366 (A): C 177.335 177.335 177.200 0.135 RESID 366 (A): CA 52.361 52.361 52.388 -0.027 RESID 366 (A): CB 19.323 19.323 18.967 0.356 RESID 366 (A): H 8.155 8.155 8.497 -0.342 RESID 367 (V): N 120.970 120.970 115.924 5.046 RESID 367 (V): HA 4.379 4.379 4.538 -0.159 RESID 367 (V): CA 59.851 59.851 58.859 0.992 RESID 367 (V): H 8.016 8.016 7.481 0.535 RESID 368 (P): HA 4.365 4.365 4.552 -0.187 RESID 368 (P): C 176.737 176.737 176.963 -0.226 RESID 368 (P): CA 63.297 63.297 62.220 1.077 RESID 368 (P): CB 32.241 32.241 32.920 -0.680 RESID 369 (K): N 122.406 122.406 121.970 0.436 RESID 369 (K): HA 4.415 4.415 4.270 0.145 RESID 369 (K): C 177.024 177.024 175.937 1.087 RESID 369 (K): CA 56.111 56.111 56.219 -0.108 RESID 369 (K): CB 33.187 33.187 30.951 2.236 RESID 369 (K): H 8.469 8.469 8.591 -0.122 RESID 370 (T): N 115.455 115.455 115.375 0.080 RESID 370 (T): HA 4.389 4.389 4.474 -0.085 RESID 370 (T): C 175.159 175.159 174.621 0.538 RESID 370 (T): CA 61.871 61.871 61.741 0.130 RESID 370 (T): CB 70.171 70.171 68.833 1.338 RESID 370 (T): H 8.358 8.358 8.111 0.247 RESID 371 (G): N 111.361 111.361 114.581 -3.220 RESID 371 (G): C 173.914 173.914 171.943 1.971 RESID 371 (G): CA 45.398 45.398 44.299 1.099 RESID 371 (G): H 8.543 8.543 8.543 -0.000 RESID 372 (D): N 120.708 120.708 119.789 0.919 RESID 372 (D): HA 4.630 4.630 4.782 -0.152 RESID 372 (D): C 176.463 176.463 175.848 0.615 RESID 372 (D): CA 54.334 54.334 53.428 0.906 RESID 372 (D): CB 41.165 41.165 43.191 -2.026 RESID 372 (D): H 8.270 8.270 8.015 0.255 RESID 373 (E): N 121.392 121.392 121.808 -0.416 RESID 373 (E): HA 4.251 4.251 4.208 0.043 RESID 373 (E): C 176.596 176.596 176.389 0.207 RESID 373 (E): CA 57.102 57.102 57.540 -0.438 RESID 373 (E): CB 29.934 29.934 30.188 -0.254 RESID 373 (E): H 8.517 8.517 8.580 -0.063 RESID 374 (K): N 121.569 121.569 121.230 0.339 RESID 374 (K): HA 4.285 4.285 4.415 -0.130 RESID 374 (K): C 176.229 176.229 175.842 0.387 RESID 374 (K): CA 56.391 56.391 56.262 0.129 RESID 374 (K): CB 33.069 33.069 32.495 0.574 RESID 374 (K): H 8.286 8.286 7.864 0.422 RESID 375 (D): N 121.544 121.544 123.696 -2.152 RESID 375 (D): HA 4.629 4.629 4.585 0.044 RESID 375 (D): C 176.127 176.127 175.049 1.078 RESID 375 (D): CA 54.434 54.434 53.901 0.533 RESID 375 (D): CB 40.918 40.918 41.109 -0.191 RESID 375 (D): H 8.308 8.308 8.788 -0.480 RESID 376 (V): N 119.657 119.657 119.273 0.384 RESID 376 (V): HA 4.029 4.029 3.774 0.255 RESID 376 (V): C 176.114 176.114 175.309 0.805 RESID 376 (V): CA 61.988 61.988 62.563 -0.575 RESID 376 (V): CB 32.737 32.737 31.948 0.788 RESID 376 (V): H 8.015 8.015 7.733 0.282 RESID 377 (S): N 120.254 120.254 118.158 2.096 RESID 377 (S): HA 4.515 4.515 4.318 0.197 RESID 377 (S): C 173.607 173.607 174.663 -1.056 RESID 377 (S): CA 58.450 58.450 58.089 0.361 RESID 377 (S): CB 63.987 63.987 63.493 0.494 RESID 377 (S): H 8.416 8.416 8.283 0.133 N HA C CA CB H RESID 288 (G): 3.845 ----- ----- ----- ----- 0.303 RESID 289 (P): ----- -0.235 1.140 1.140 0.907 ----- RESID 290 (G): -4.118 ----- 1.633 -0.651 ----- 0.342 RESID 291 (G): -0.692 ----- -0.395 0.583 ----- -0.342 RESID 292 (L): -2.756 -0.275 -0.683 -0.360 1.372 -0.792 RESID 293 (D): 0.938 0.070 ----- -1.007 0.544 0.075 RESID 294 (P): ----- -0.149 0.017 -0.438 -0.158 ----- RESID 295 (V): 1.784 -0.147 -0.796 0.468 0.117 0.264 RESID 296 (E): 0.780 0.016 1.742 -0.954 0.205 -1.366 RESID 297 (V): -0.879 -0.243 1.198 0.142 -0.236 0.716 RESID 298 (Y): 2.155 -0.441 -0.284 0.433 -0.542 0.431 RESID 299 (E): 0.396 -0.483 -0.468 0.220 -0.282 -0.040 RESID 300 (S): -0.957 0.026 -0.102 0.063 1.441 0.019 RESID 301 (L): 2.599 -0.521 ----- 1.578 -1.513 0.071 RESID 302 (P): ----- -0.177 0.718 0.026 -0.431 ----- RESID 303 (E): 4.035 0.040 -1.143 -0.457 0.295 0.101 RESID 304 (E): -2.600 -0.053 0.252 0.873 0.082 0.748 RESID 305 (L): -5.020 0.631 -0.212 -0.629 1.462 -0.503 RESID 306 (Q): 2.389 0.005 -0.193 0.995 -0.476 -0.058 RESID 307 (K): -5.352 0.067 0.500 -0.159 0.173 -0.208 RESID 308 (C): -4.012 0.207 0.715 -1.050 0.218 -0.517 RESID 309 (F): 0.548 0.483 -0.187 1.737 0.459 -0.071 RESID 310 (D): 1.695 -0.159 -0.222 -0.211 -0.219 0.541 RESID 311 (V): -2.242 0.122 -0.159 -0.510 1.527 -0.115 RESID 312 (K): 1.485 -0.772 -1.215 -0.837 -0.410 -0.067 RESID 313 (D): -1.661 0.101 -0.152 0.600 3.073 -0.295 RESID 314 (V): -0.809 -0.050 -0.253 -0.491 0.090 0.682 RESID 315 (Q): 5.152 0.058 -0.259 0.065 -0.166 0.054 RESID 316 (M): 1.954 -0.172 0.720 0.714 0.832 0.508 RESID 317 (L): -0.805 0.405 -1.394 0.645 0.382 -0.029 RESID 318 (Q): -0.150 -0.037 0.815 -0.159 -0.027 -0.184 RESID 319 (D): 0.461 -0.080 0.567 0.090 -0.347 0.638 RESID 320 (A): 0.750 -0.044 1.677 0.369 0.241 0.762 RESID 321 (I): 1.154 -0.048 1.338 1.176 0.858 1.120 RESID 322 (S): 2.657 0.067 -0.743 0.524 -0.127 0.257 RESID 323 (K): 0.974 0.103 -0.683 -0.493 0.532 -0.157 RESID 324 (M): -1.119 -0.006 0.463 -0.200 2.768 -0.103 RESID 325 (D): 4.364 ----- ----- ----- 0.771 0.522 RESID 326 (P): ----- 0.026 0.624 -0.158 0.518 ----- RESID 327 (T): 1.336 -0.107 0.345 -0.131 -0.367 0.438 RESID 328 (D): 3.485 0.178 -0.009 0.255 0.495 -0.605 RESID 329 (A): -1.326 0.031 0.249 0.610 0.897 0.874 RESID 330 (K): -2.721 0.004 -0.148 0.288 0.048 0.114 RESID 331 (Y): -0.528 0.081 -0.077 -0.385 0.034 -0.045 RESID 332 (H): -0.603 0.288 1.238 1.271 1.754 0.530 RESID 333 (M): 0.253 0.168 0.123 0.335 -0.221 0.364 RESID 334 (Q): 0.610 -0.116 -0.501 -0.351 -0.286 0.188 RESID 335 (R): -1.178 -0.121 1.786 1.446 0.536 -0.555 RESID 336 (C): 0.969 -0.293 -0.796 3.077 -0.525 0.567 RESID 337 (I): 1.235 0.395 1.678 -0.377 0.700 0.308 RESID 338 (D): 1.919 -0.039 0.409 0.500 0.137 0.648 RESID 339 (S): -1.043 -0.225 -0.292 1.260 2.133 -0.090 RESID 340 (G): -0.668 ----- -1.494 -1.129 ----- 0.172 RESID 341 (L): 3.478 -0.172 -0.487 0.108 0.248 0.028 RESID 342 (W): -2.819 0.252 -0.877 -0.932 0.223 0.044 RESID 343 (V): 2.246 -0.159 ----- ----- ----- -0.025 RESID 345 (N): ----- 0.271 ----- -1.583 0.181 ----- RESID 348 (A): 2.476 -0.257 1.821 0.849 -0.189 0.640 RESID 349 (S): 0.111 -0.137 0.465 1.366 -1.039 0.584 RESID 350 (E): 0.826 -0.100 0.372 1.183 2.409 -0.314 RESID 351 (A): 1.892 0.096 0.381 -0.699 -0.312 0.834 RESID 352 (K): -1.418 -0.036 0.687 0.295 -0.932 0.039 RESID 353 (E): 2.738 0.214 1.639 -0.104 1.821 -0.400 RESID 354 (G): 3.956 ----- 1.995 0.666 ----- 0.692 RESID 355 (E): -0.917 -0.137 1.800 0.897 -1.996 -0.160 RESID 356 (E): 0.592 -0.357 1.854 0.230 -1.519 -0.138 RESID 357 (A): 0.429 -0.246 1.355 0.524 -0.562 0.168 RESID 358 (G): -0.236 ----- ----- -0.796 ----- 0.331 RESID 359 (P): ----- -0.065 -0.456 0.104 -0.336 ----- RESID 360 (G): 1.454 ----- 0.030 0.340 ----- 0.443 RESID 361 (D): 0.245 ----- ----- ----- ----- -0.553 RESID 362 (P): ----- 0.063 0.100 -0.295 -0.117 ----- RESID 363 (L): 2.928 -0.297 1.778 0.435 -0.758 0.672 RESID 364 (L): 3.837 -0.351 0.994 0.260 0.354 -0.165 RESID 365 (E): -1.147 -0.212 0.260 0.272 1.352 -0.384 RESID 366 (A): -1.049 -0.090 0.135 -0.027 0.356 -0.342 RESID 367 (V): 5.046 -0.159 ----- 0.992 ----- 0.535 RESID 368 (P): ----- -0.187 -0.226 1.077 -0.680 ----- RESID 369 (K): 0.436 0.145 1.087 -0.108 2.236 -0.122 RESID 370 (T): 0.080 -0.085 0.538 0.130 1.338 0.247 RESID 371 (G): -3.220 ----- 1.971 1.099 ----- -0.000 RESID 372 (D): 0.919 -0.152 0.615 0.906 -2.026 0.255 RESID 373 (E): -0.416 0.043 0.207 -0.438 -0.254 -0.063 RESID 374 (K): 0.339 -0.130 0.387 0.129 0.574 0.422 RESID 375 (D): -2.152 0.044 1.078 0.533 -0.191 -0.480 RESID 376 (V): 0.384 0.255 0.805 -0.575 0.788 0.282 RESID 377 (S): 2.096 0.197 -1.056 0.361 0.494 0.133 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 79 Average Difference: -0.403 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 94 Average Difference: -0.012 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 79 Average Difference: -0.341 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 84 Average Difference: -0.187 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 77 Average Difference: -0.286 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 79 Average Difference: -0.119 +/- 0.437 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.273 0.273 RESID 287 (M): C 176.456 176.456 176.982 -0.526 RESID 287 (M): CA 55.062 55.062 56.899 -1.837 RESID 287 (M): CB 33.474 33.474 33.462 0.012 RESID 288 (G): N 109.239 109.239 104.226 5.013 RESID 288 (G): H 8.314 8.314 7.825 0.489 RESID 289 (P): HA 4.436 4.436 4.421 0.015 RESID 289 (P): C 177.731 177.731 176.456 1.275 RESID 289 (P): CA 64.156 64.156 62.959 1.197 RESID 289 (P): CB 31.993 31.993 31.543 0.450 RESID 290 (G): N 108.144 108.144 112.082 -3.938 RESID 290 (G): C 174.892 174.892 173.832 1.060 RESID 290 (G): CA 45.065 45.065 44.969 0.096 RESID 290 (G): H 8.583 8.583 8.360 0.223 RESID 291 (G): N 107.784 107.784 109.134 -1.350 RESID 291 (G): C 173.451 173.451 174.081 -0.630 RESID 291 (G): CA 45.477 45.477 44.540 0.937 RESID 291 (G): H 8.090 8.090 8.480 -0.390 RESID 292 (L): N 119.139 119.139 123.157 -4.018 RESID 292 (L): HA 4.518 4.518 4.743 -0.225 RESID 292 (L): C 175.298 175.298 176.206 -0.908 RESID 292 (L): CA 53.589 53.589 53.874 -0.285 RESID 292 (L): CB 44.648 44.648 43.584 1.064 RESID 292 (L): H 7.330 7.330 7.690 -0.360 RESID 293 (D): N 124.712 124.712 124.615 0.097 RESID 293 (D): HA 5.052 5.052 4.929 0.123 RESID 293 (D): CA 51.068 51.068 52.735 -1.667 RESID 293 (D): CB 42.859 42.859 42.268 0.591 RESID 293 (D): H 8.783 8.783 8.698 0.085 RESID 294 (P): HA 4.224 4.224 4.358 -0.134 RESID 294 (P): C 178.508 178.508 178.232 0.276 RESID 294 (P): CA 65.058 65.058 65.174 -0.116 RESID 294 (P): CB 31.792 31.792 32.114 -0.322 RESID 295 (V): N 121.762 121.762 118.103 3.659 RESID 295 (V): HA 3.711 3.711 3.685 0.026 RESID 295 (V): C 177.860 177.860 177.680 0.180 RESID 295 (V): CA 66.648 66.648 65.667 0.981 RESID 295 (V): CB 31.221 31.221 32.051 -0.830 RESID 295 (V): H 8.215 8.215 8.062 0.153 RESID 296 (E): N 120.347 120.347 118.745 1.602 RESID 296 (E): HA 4.063 4.063 4.031 0.032 RESID 296 (E): C 180.463 180.463 178.840 1.623 RESID 296 (E): CA 58.987 58.987 60.135 -1.148 RESID 296 (E): CB 29.507 29.507 29.384 0.123 RESID 296 (E): H 7.195 7.195 8.572 -1.377 RESID 297 (V): N 118.204 118.204 119.193 -0.989 RESID 297 (V): HA 3.531 3.531 3.763 -0.232 RESID 297 (V): C 179.235 179.235 178.045 1.190 RESID 297 (V): CA 66.709 66.709 66.762 -0.053 RESID 297 (V): CB 31.356 31.356 31.722 -0.366 RESID 297 (V): H 8.286 8.286 7.532 0.754 RESID 298 (Y): N 122.586 122.586 120.786 1.800 RESID 298 (Y): HA 3.762 3.762 4.174 -0.412 RESID 298 (Y): C 177.844 177.844 178.296 -0.452 RESID 298 (Y): CA 62.198 62.198 62.004 0.195 RESID 298 (Y): CB 38.322 38.322 38.729 -0.407 RESID 298 (Y): H 8.623 8.623 8.407 0.216 RESID 299 (E): N 116.485 116.485 116.135 0.350 RESID 299 (E): HA 3.785 3.785 4.284 -0.499 RESID 299 (E): C 176.636 176.636 177.139 -0.503 RESID 299 (E): CA 58.718 58.718 58.540 0.178 RESID 299 (E): CB 29.580 29.580 29.829 -0.249 RESID 299 (E): H 8.292 8.292 8.235 0.057 RESID 300 (S): N 113.046 113.046 113.302 -0.256 RESID 300 (S): HA 4.549 4.549 4.509 0.040 RESID 300 (S): C 173.963 173.963 173.990 -0.027 RESID 300 (S): CA 58.502 58.502 58.474 0.028 RESID 300 (S): CB 64.845 64.845 63.475 1.370 RESID 300 (S): H 7.728 7.728 7.698 0.030 RESID 301 (L): N 124.535 124.535 122.618 1.917 RESID 301 (L): HA 4.138 4.138 4.816 -0.678 RESID 301 (L): CA 53.047 53.047 51.452 1.595 RESID 301 (L): CB 41.865 41.865 43.301 -1.436 RESID 301 (L): H 7.326 7.326 7.361 -0.035 RESID 302 (P): HA 4.415 4.415 4.609 -0.194 RESID 302 (P): C 178.093 178.093 177.369 0.724 RESID 302 (P): CA 62.171 62.171 62.154 0.017 RESID 302 (P): CB 32.242 32.242 32.782 -0.540 RESID 303 (E): N 126.240 126.240 122.339 3.901 RESID 303 (E): HA 3.871 3.871 3.867 0.004 RESID 303 (E): C 177.628 177.628 178.832 -1.204 RESID 303 (E): CA 60.070 60.070 60.538 -0.468 RESID 303 (E): CB 29.615 29.615 29.642 -0.027 RESID 303 (E): H 9.001 9.001 8.874 0.127 RESID 304 (E): N 116.356 116.356 117.640 -1.284 RESID 304 (E): HA 3.942 3.942 3.943 -0.001 RESID 304 (E): C 178.946 178.946 178.541 0.405 RESID 304 (E): CA 59.812 59.812 59.182 0.630 RESID 304 (E): CB 29.161 29.161 28.780 0.380 RESID 304 (E): H 9.375 9.375 8.630 0.745 RESID 305 (L): N 115.292 115.292 121.026 -5.734 RESID 305 (L): HA 4.272 4.272 3.802 0.470 RESID 305 (L): C 178.593 178.593 179.065 -0.472 RESID 305 (L): CA 57.030 57.030 57.414 -0.384 RESID 305 (L): CB 42.471 42.471 41.092 1.379 RESID 305 (L): H 7.164 7.164 7.708 -0.544 RESID 306 (Q): N 119.809 119.809 117.728 2.081 RESID 306 (Q): HA 3.668 3.668 3.813 -0.145 RESID 306 (Q): C 178.274 178.274 178.562 -0.288 RESID 306 (Q): CA 60.371 60.371 59.538 0.833 RESID 306 (Q): CB 28.158 28.158 28.656 -0.498 RESID 306 (Q): H 7.994 7.994 8.337 -0.343 RESID 307 (K): N 114.630 114.630 119.496 -4.866 RESID 307 (K): HA 4.195 4.195 4.123 0.072 RESID 307 (K): C 178.946 178.946 178.442 0.504 RESID 307 (K): CA 58.932 58.932 59.570 -0.638 RESID 307 (K): CB 32.208 32.208 32.153 0.055 RESID 307 (K): H 7.858 7.858 8.239 -0.381 RESID 308 (C): N 115.186 115.186 119.893 -4.707 RESID 308 (C): HA 4.211 4.211 4.169 0.042 RESID 308 (C): C 177.040 177.040 176.420 0.620 RESID 308 (C): CA 62.139 62.139 61.883 0.257 RESID 308 (C): CB 27.478 27.478 25.935 1.543 RESID 308 (C): H 7.178 7.178 7.743 -0.565 RESID 309 (F): N 118.312 118.312 118.259 0.053 RESID 309 (F): HA 4.138 4.138 4.309 -0.171 RESID 309 (F): C 178.096 178.096 178.795 -0.699 RESID 309 (F): CA 61.808 61.808 61.426 0.382 RESID 309 (F): CB 38.406 38.406 38.558 -0.152 RESID 309 (F): H 7.712 7.712 8.105 -0.393 RESID 310 (D): N 121.804 121.804 120.665 1.139 RESID 310 (D): HA 4.430 4.430 4.567 -0.137 RESID 310 (D): C 177.822 177.822 177.876 -0.054 RESID 310 (D): CA 57.319 57.319 57.316 0.003 RESID 310 (D): CB 40.507 40.507 41.185 -0.678 RESID 310 (D): H 8.468 8.468 7.978 0.490 RESID 311 (V): N 110.647 110.647 114.695 -4.048 RESID 311 (V): HA 4.323 4.323 4.305 0.018 RESID 311 (V): C 175.273 175.273 175.393 -0.120 RESID 311 (V): CA 61.382 61.382 61.518 -0.136 RESID 311 (V): CB 32.135 32.135 31.008 1.127 RESID 311 (V): H 7.298 7.298 7.582 -0.284 RESID 312 (K): N 119.155 119.155 115.339 3.816 RESID 312 (K): HA 3.718 3.718 4.030 -0.312 RESID 312 (K): C 174.686 174.686 176.030 -1.344 RESID 312 (K): CA 57.173 57.173 57.548 -0.376 RESID 312 (K): CB 29.674 29.674 29.333 0.341 RESID 312 (K): H 7.774 7.774 7.714 0.060 RESID 313 (D): N 118.801 118.801 120.558 -1.757 RESID 313 (D): HA 4.965 4.965 4.899 0.066 RESID 313 (D): C 176.401 176.401 176.344 0.057 RESID 313 (D): CA 53.037 53.037 52.270 0.767 RESID 313 (D): CB 43.255 43.255 40.254 3.001 RESID 313 (D): H 7.352 7.352 7.633 -0.281 RESID 314 (V): N 124.253 124.253 125.305 -1.052 RESID 314 (V): HA 3.762 3.762 3.693 0.069 RESID 314 (V): C 177.537 177.537 177.574 -0.037 RESID 314 (V): CA 65.129 65.129 66.327 -1.198 RESID 314 (V): CB 31.749 31.749 32.252 -0.503 RESID 314 (V): H 8.594 8.594 7.798 0.796 RESID 315 (Q): N 122.826 122.826 117.374 5.452 RESID 315 (Q): HA 4.071 4.071 4.046 0.025 RESID 315 (Q): C 178.413 178.413 178.471 -0.058 RESID 315 (Q): CA 58.831 58.831 58.330 0.501 RESID 315 (Q): CB 28.023 28.023 27.851 0.172 RESID 315 (Q): H 8.210 8.210 8.277 -0.067 RESID 316 (M): N 120.940 120.940 118.846 2.094 RESID 316 (M): HA 4.038 4.038 4.193 -0.155 RESID 316 (M): C 179.022 179.022 178.248 0.774 RESID 316 (M): CA 58.718 58.718 58.081 0.637 RESID 316 (M): CB 33.348 33.348 32.490 0.857 RESID 316 (M): H 8.177 8.177 7.619 0.558 RESID 317 (L): N 120.571 120.571 121.264 -0.693 RESID 317 (L): HA 4.275 4.275 3.824 0.451 RESID 317 (L): C 177.453 177.453 178.715 -1.262 RESID 317 (L): CA 58.369 58.369 57.643 0.726 RESID 317 (L): CB 41.908 41.908 41.430 0.478 RESID 317 (L): H 7.605 7.605 7.603 0.002 RESID 318 (Q): N 117.590 117.590 117.613 -0.023 RESID 318 (Q): HA 3.864 3.864 3.827 0.037 RESID 318 (Q): C 179.153 179.153 178.466 0.687 RESID 318 (Q): CA 59.006 59.006 59.136 -0.130 RESID 318 (Q): CB 28.267 28.267 28.186 0.081 RESID 318 (Q): H 7.978 7.978 8.150 -0.172 RESID 319 (D): N 120.422 120.422 119.687 0.735 RESID 319 (D): HA 4.332 4.332 4.386 -0.054 RESID 319 (D): C 178.540 178.540 177.706 0.834 RESID 319 (D): CA 57.313 57.313 57.500 -0.187 RESID 319 (D): CB 40.661 40.661 40.821 -0.160 RESID 319 (D): H 8.171 8.171 7.626 0.545 RESID 320 (A): N 123.057 123.057 121.434 1.623 RESID 320 (A): HA 4.013 4.013 4.002 0.011 RESID 320 (A): C 181.582 181.582 179.524 2.058 RESID 320 (A): CA 55.366 55.366 54.917 0.449 RESID 320 (A): CB 18.527 18.527 18.475 0.052 RESID 320 (A): H 8.243 8.243 7.228 1.015 RESID 321 (I): N 118.131 118.131 117.472 0.659 RESID 321 (I): HA 3.819 3.819 3.795 0.024 RESID 321 (I): C 178.972 178.972 177.293 1.679 RESID 321 (I): CA 64.051 64.051 63.320 0.731 RESID 321 (I): CB 37.500 37.500 36.535 0.965 RESID 321 (I): H 8.543 8.543 7.325 1.218 RESID 322 (S): N 115.590 115.590 113.729 1.861 RESID 322 (S): HA 4.311 4.311 4.220 0.091 RESID 322 (S): C 174.802 174.802 175.942 -1.140 RESID 322 (S): CA 61.156 61.156 60.776 0.380 RESID 322 (S): CB 63.299 63.299 63.434 -0.135 RESID 322 (S): H 7.869 7.869 8.027 -0.158 RESID 323 (K): N 119.262 119.262 117.393 1.869 RESID 323 (K): HA 4.402 4.402 4.314 0.088 RESID 323 (K): C 176.687 176.687 177.624 -0.937 RESID 323 (K): CA 56.341 56.341 56.793 -0.452 RESID 323 (K): CB 33.405 33.405 32.842 0.563 RESID 323 (K): H 7.111 7.111 7.536 -0.425 RESID 324 (M): N 118.953 118.953 120.667 -1.714 RESID 324 (M): HA 4.430 4.430 4.411 0.019 RESID 324 (M): C 175.908 175.908 176.153 -0.245 RESID 324 (M): CA 55.476 55.476 55.944 -0.468 RESID 324 (M): CB 35.709 35.709 32.682 3.027 RESID 324 (M): H 7.363 7.363 7.672 -0.309 RESID 325 (D): N 124.530 124.530 120.520 4.010 RESID 325 (D): CB 42.242 42.242 41.056 1.185 RESID 325 (D): H 8.985 8.985 8.487 0.498 RESID 326 (P): HA 4.382 4.382 4.346 0.036 RESID 326 (P): C 179.207 179.207 178.389 0.818 RESID 326 (P): CA 65.516 65.516 65.602 -0.086 RESID 326 (P): CB 32.456 32.456 32.223 0.233 RESID 327 (T): N 115.440 115.440 114.458 0.982 RESID 327 (T): HA 3.997 3.997 4.060 -0.063 RESID 327 (T): C 176.843 176.843 176.559 0.284 RESID 327 (T): CA 66.473 66.473 67.563 -1.090 RESID 327 (T): CB 68.070 68.070 68.292 -0.222 RESID 327 (T): H 8.450 8.450 8.274 0.176 RESID 328 (D): N 124.544 124.544 120.990 3.554 RESID 328 (D): HA 4.526 4.526 4.528 -0.002 RESID 328 (D): C 177.647 177.647 178.037 -0.390 RESID 328 (D): CA 57.149 57.149 57.424 -0.275 RESID 328 (D): CB 40.920 40.920 40.750 0.170 RESID 328 (D): H 7.756 7.756 8.416 -0.660 RESID 329 (A): N 121.237 121.237 122.955 -1.718 RESID 329 (A): HA 4.095 4.095 4.051 0.044 RESID 329 (A): C 179.243 179.243 178.942 0.301 RESID 329 (A): CA 55.933 55.933 55.230 0.703 RESID 329 (A): CB 19.428 19.428 18.558 0.870 RESID 329 (A): H 8.715 8.715 7.915 0.800 RESID 330 (K): N 116.644 116.644 119.730 -3.086 RESID 330 (K): HA 4.002 4.002 4.026 -0.024 RESID 330 (K): C 178.390 178.390 178.464 -0.074 RESID 330 (K): CA 59.634 59.634 59.281 0.353 RESID 330 (K): CB 32.530 32.530 32.448 0.082 RESID 330 (K): H 7.876 7.876 7.910 -0.034 RESID 331 (Y): N 119.783 119.783 120.608 -0.825 RESID 331 (Y): HA 4.172 4.172 4.108 0.064 RESID 331 (Y): C 177.952 177.952 177.325 0.627 RESID 331 (Y): CA 61.009 61.009 61.503 -0.494 RESID 331 (Y): CB 38.258 38.258 38.457 -0.199 RESID 331 (Y): H 7.557 7.557 7.794 -0.237 RESID 332 (H): N 116.793 116.793 118.994 -2.201 RESID 332 (H): HA 4.228 4.228 3.815 0.413 RESID 332 (H): C 179.155 179.155 177.398 1.757 RESID 332 (H): CA 59.991 59.991 59.538 0.453 RESID 332 (H): CB 31.214 31.214 30.217 0.997 RESID 332 (H): H 8.215 8.215 7.934 0.281 RESID 333 (M): N 118.382 118.382 118.996 -0.614 RESID 333 (M): HA 4.415 4.415 3.929 0.486 RESID 333 (M): C 178.846 178.846 178.830 0.016 RESID 333 (M): CA 58.202 58.202 59.123 -0.922 RESID 333 (M): CB 31.228 31.228 32.754 -1.526 RESID 333 (M): H 8.967 8.967 8.439 0.528 RESID 334 (Q): N 118.773 118.773 117.604 1.169 RESID 334 (Q): HA 3.923 3.923 4.014 -0.091 RESID 334 (Q): C 178.366 178.366 178.793 -0.427 RESID 334 (Q): CA 58.777 58.777 58.885 -0.107 RESID 334 (Q): CB 27.854 27.854 28.098 -0.244 RESID 334 (Q): H 8.243 8.243 8.144 0.099 RESID 335 (R): N 118.007 118.007 119.032 -1.025 RESID 335 (R): HA 3.993 3.993 4.134 -0.141 RESID 335 (R): C 180.309 180.309 178.525 1.784 RESID 335 (R): CA 59.572 59.572 57.852 1.720 RESID 335 (R): CB 30.014 30.014 29.577 0.437 RESID 335 (R): H 7.171 7.171 7.823 -0.652 RESID 336 (C): N 120.801 120.801 118.120 2.681 RESID 336 (C): HA 3.986 3.986 4.266 -0.280 RESID 336 (C): C 176.477 176.477 176.931 -0.454 RESID 336 (C): CA 65.132 65.132 61.252 3.880 RESID 336 (C): CB 26.911 26.911 27.070 -0.159 RESID 336 (C): H 8.413 8.413 8.173 0.240 RESID 337 (I): N 122.594 122.594 121.791 0.803 RESID 337 (I): HA 4.245 4.245 3.844 0.401 RESID 337 (I): C 180.573 180.573 177.519 3.054 RESID 337 (I): CA 64.660 64.660 64.919 -0.259 RESID 337 (I): CB 38.682 38.682 38.046 0.636 RESID 337 (I): H 8.384 8.384 7.763 0.621 RESID 338 (D): N 121.683 121.683 118.010 3.673 RESID 338 (D): HA 4.446 4.446 4.435 0.011 RESID 338 (D): C 178.176 178.176 177.638 0.538 RESID 338 (D): CA 57.438 57.438 56.600 0.838 RESID 338 (D): CB 40.648 40.648 40.717 -0.069 RESID 338 (D): H 9.059 9.059 7.810 1.249 RESID 339 (S): N 110.406 110.406 112.800 -2.394 RESID 339 (S): HA 4.584 4.584 4.690 -0.106 RESID 339 (S): C 174.949 174.949 175.602 -0.653 RESID 339 (S): CA 58.648 58.648 58.578 0.070 RESID 339 (S): CB 65.489 65.489 64.101 1.388 RESID 339 (S): H 7.755 7.755 7.717 0.038 RESID 340 (G): N 110.203 110.203 110.952 -0.749 RESID 340 (G): C 173.630 173.630 174.933 -1.303 RESID 340 (G): CA 45.450 45.450 46.350 -0.900 RESID 340 (G): H 7.728 7.728 7.829 -0.101 RESID 341 (L): N 122.062 122.062 118.756 3.306 RESID 341 (L): HA 4.115 4.115 4.279 -0.164 RESID 341 (L): C 176.398 176.398 176.584 -0.186 RESID 341 (L): CA 57.189 57.189 56.464 0.725 RESID 341 (L): CB 43.075 43.075 42.889 0.186 RESID 341 (L): H 8.034 8.034 7.784 0.250 RESID 342 (W): N 116.259 116.259 119.442 -3.183 RESID 342 (W): HA 4.964 4.964 4.909 0.055 RESID 342 (W): C 173.573 173.573 174.570 -0.997 RESID 342 (W): CA 55.522 55.522 56.839 -1.317 RESID 342 (W): CB 32.786 32.786 32.242 0.544 RESID 342 (W): H 7.433 7.433 7.398 0.035 RESID 343 (V): N 126.451 126.451 127.815 -1.364 RESID 343 (V): HA 4.218 4.218 4.152 0.066 RESID 343 (V): H 7.896 7.896 7.648 0.248 RESID 345 (N): HA 4.646 4.646 4.561 0.085 RESID 345 (N): CA 53.794 53.794 53.726 0.068 RESID 345 (N): CB 38.725 38.725 38.676 0.049 RESID 348 (A): N 124.716 124.716 126.692 -1.976 RESID 348 (A): HA 4.320 4.320 4.065 0.255 RESID 348 (A): C 178.059 178.059 176.427 1.632 RESID 348 (A): CA 52.867 52.867 53.084 -0.217 RESID 348 (A): CB 19.128 19.128 18.208 0.920 RESID 348 (A): H 8.637 8.637 8.153 0.484 RESID 349 (S): N 114.746 114.746 115.940 -1.194 RESID 349 (S): HA 4.426 4.426 4.417 0.009 RESID 349 (S): C 174.628 174.628 174.150 0.478 RESID 349 (S): CA 58.569 58.569 58.640 -0.071 RESID 349 (S): CB 63.827 63.827 64.667 -0.840 RESID 349 (S): H 8.229 8.229 8.409 -0.180 RESID 350 (E): N 122.713 122.713 119.542 3.171 RESID 350 (E): HA 4.314 4.314 4.173 0.141 RESID 350 (E): C 176.101 176.101 175.116 0.985 RESID 350 (E): CA 56.415 56.415 57.342 -0.927 RESID 350 (E): CB 30.314 30.314 27.142 3.172 RESID 350 (E): H 8.308 8.308 8.346 -0.038 RESID 351 (A): N 125.143 125.143 124.686 0.457 RESID 351 (A): HA 4.303 4.303 4.390 -0.087 RESID 351 (A): C 177.536 177.536 177.172 0.364 RESID 351 (A): CA 52.389 52.389 52.684 -0.296 RESID 351 (A): CB 19.258 19.258 20.591 -1.333 RESID 351 (A): H 8.217 8.217 8.281 -0.064 RESID 352 (K): N 121.415 121.415 117.409 4.006 RESID 352 (K): HA 4.339 4.339 3.912 0.427 RESID 352 (K): C 176.588 176.588 176.618 -0.030 RESID 352 (K): CA 56.052 56.052 56.912 -0.860 RESID 352 (K): CB 33.241 33.241 32.245 0.996 RESID 352 (K): H 8.322 8.322 8.152 0.170 RESID 353 (E): N 122.517 122.517 118.584 3.933 RESID 353 (E): HA 4.277 4.277 4.544 -0.267 RESID 353 (E): C 177.075 177.075 176.519 0.556 RESID 353 (E): CA 56.934 56.934 56.062 0.871 RESID 353 (E): CB 30.224 30.224 30.640 -0.416 RESID 353 (E): H 8.489 8.489 8.616 -0.127 RESID 354 (G): N 110.658 110.658 108.289 2.369 RESID 354 (G): C 174.220 174.220 172.963 1.257 RESID 354 (G): CA 45.345 45.345 44.514 0.831 RESID 354 (G): H 8.515 8.515 8.242 0.273 RESID 355 (E): N 120.448 120.448 119.256 1.192 RESID 355 (E): HA 4.324 4.324 4.880 -0.556 RESID 355 (E): C 176.604 176.604 175.357 1.247 RESID 355 (E): CA 56.393 56.393 55.853 0.540 RESID 355 (E): CB 30.469 30.469 32.055 -1.586 RESID 355 (E): H 8.181 8.181 8.954 -0.773 RESID 356 (E): N 122.099 122.099 122.464 -0.365 RESID 356 (E): HA 4.274 4.274 4.735 -0.461 RESID 356 (E): C 176.172 176.172 174.710 1.462 RESID 356 (E): CA 56.549 56.549 55.469 1.080 RESID 356 (E): CB 30.260 30.260 31.300 -1.040 RESID 356 (E): H 8.526 8.526 8.529 -0.003 RESID 357 (A): N 125.548 125.548 123.495 2.053 RESID 357 (A): HA 4.370 4.370 4.747 -0.377 RESID 357 (A): C 177.938 177.938 177.274 0.664 RESID 357 (A): CA 52.506 52.506 51.753 0.753 RESID 357 (A): CB 19.585 19.585 19.673 -0.088 RESID 357 (A): H 8.345 8.345 8.494 -0.149 RESID 358 (G): N 108.542 108.542 108.522 0.020 RESID 358 (G): CA 44.729 44.729 43.928 0.800 RESID 358 (G): H 8.262 8.262 8.407 -0.145 RESID 359 (P): HA 4.438 4.438 4.465 -0.027 RESID 359 (P): C 177.625 177.625 176.755 0.870 RESID 359 (P): CA 63.793 63.793 62.802 0.991 RESID 359 (P): CB 32.217 32.217 32.447 -0.230 RESID 360 (G): N 109.322 109.322 111.322 -2.000 RESID 360 (G): C 173.455 173.455 173.397 0.058 RESID 360 (G): CA 44.893 44.893 44.891 0.002 RESID 360 (G): H 8.422 8.422 8.379 0.043 RESID 361 (D): N 121.888 121.888 122.650 -0.762 RESID 361 (D): H 8.132 8.132 8.225 -0.093 RESID 362 (P): HA 4.399 4.399 4.392 0.007 RESID 362 (P): C 177.280 177.280 176.898 0.382 RESID 362 (P): CA 63.756 63.756 63.495 0.261 RESID 362 (P): CB 32.219 32.219 32.200 0.019 RESID 363 (L): N 120.709 120.709 117.916 2.793 RESID 363 (L): HA 4.284 4.284 4.032 0.252 RESID 363 (L): C 177.647 177.647 175.885 1.762 RESID 363 (L): CA 55.500 55.500 54.541 0.959 RESID 363 (L): CB 41.776 41.776 40.278 1.498 RESID 363 (L): H 8.370 8.370 7.926 0.444 RESID 364 (L): N 121.784 121.784 114.739 7.045 RESID 364 (L): HA 4.340 4.340 4.274 0.066 RESID 364 (L): C 177.360 177.360 177.065 0.295 RESID 364 (L): CA 55.198 55.198 55.059 0.139 RESID 364 (L): CB 42.367 42.367 42.360 0.007 RESID 364 (L): H 7.903 7.903 7.694 0.209 RESID 365 (E): N 121.066 121.066 120.786 0.280 RESID 365 (E): HA 4.270 4.270 4.392 -0.122 RESID 365 (E): C 175.954 175.954 175.850 0.104 RESID 365 (E): CA 56.486 56.486 55.721 0.765 RESID 365 (E): CB 30.425 30.425 30.644 -0.219 RESID 365 (E): H 8.104 8.104 8.458 -0.354 RESID 366 (A): N 124.942 124.942 125.940 -0.998 RESID 366 (A): HA 4.328 4.328 4.473 -0.145 RESID 366 (A): C 177.335 177.335 175.686 1.649 RESID 366 (A): CA 52.361 52.361 52.107 0.254 RESID 366 (A): CB 19.323 19.323 20.158 -0.835 RESID 366 (A): H 8.155 8.155 8.439 -0.284 RESID 367 (V): N 120.970 120.970 123.834 -2.864 RESID 367 (V): HA 4.379 4.379 4.448 -0.069 RESID 367 (V): CA 59.851 59.851 60.840 -0.989 RESID 367 (V): H 8.016 8.016 8.851 -0.836 RESID 368 (P): HA 4.365 4.365 4.642 -0.277 RESID 368 (P): C 176.737 176.737 175.347 1.390 RESID 368 (P): CA 63.297 63.297 62.565 0.732 RESID 368 (P): CB 32.241 32.241 32.622 -0.381 RESID 369 (K): N 122.406 122.406 120.125 2.281 RESID 369 (K): HA 4.415 4.415 4.522 -0.107 RESID 369 (K): C 177.024 177.024 176.420 0.604 RESID 369 (K): CA 56.111 56.111 55.540 0.571 RESID 369 (K): CB 33.187 33.187 32.674 0.513 RESID 369 (K): H 8.469 8.469 8.360 0.109 RESID 370 (T): N 115.455 115.455 118.726 -3.271 RESID 370 (T): HA 4.389 4.389 4.170 0.219 RESID 370 (T): C 175.159 175.159 175.021 0.138 RESID 370 (T): CA 61.871 61.871 63.026 -1.155 RESID 370 (T): CB 70.171 70.171 69.342 0.829 RESID 370 (T): H 8.358 8.358 8.417 -0.059 RESID 371 (G): N 111.361 111.361 112.900 -1.539 RESID 371 (G): C 173.914 173.914 173.415 0.499 RESID 371 (G): CA 45.398 45.398 45.451 -0.053 RESID 371 (G): H 8.543 8.543 8.262 0.281 RESID 372 (D): N 120.708 120.708 119.714 0.994 RESID 372 (D): HA 4.630 4.630 4.498 0.132 RESID 372 (D): C 176.463 176.463 176.091 0.372 RESID 372 (D): CA 54.334 54.334 54.571 -0.236 RESID 372 (D): CB 41.165 41.165 40.858 0.307 RESID 372 (D): H 8.270 8.270 8.077 0.193 RESID 373 (E): N 121.392 121.392 122.271 -0.879 RESID 373 (E): HA 4.251 4.251 4.046 0.205 RESID 373 (E): C 176.596 176.596 176.068 0.528 RESID 373 (E): CA 57.102 57.102 57.238 -0.136 RESID 373 (E): CB 29.934 29.934 30.030 -0.096 RESID 373 (E): H 8.517 8.517 8.411 0.106 RESID 374 (K): N 121.569 121.569 118.546 3.023 RESID 374 (K): HA 4.285 4.285 4.146 0.139 RESID 374 (K): C 176.229 176.229 175.718 0.511 RESID 374 (K): CA 56.391 56.391 56.641 -0.250 RESID 374 (K): CB 33.069 33.069 31.416 1.653 RESID 374 (K): H 8.286 8.286 8.057 0.229 RESID 375 (D): N 121.544 121.544 118.924 2.620 RESID 375 (D): HA 4.629 4.629 4.496 0.133 RESID 375 (D): C 176.127 176.127 175.954 0.173 RESID 375 (D): CA 54.434 54.434 54.900 -0.466 RESID 375 (D): CB 40.918 40.918 41.183 -0.265 RESID 375 (D): H 8.308 8.308 8.480 -0.172 RESID 376 (V): N 119.657 119.657 121.155 -1.498 RESID 376 (V): HA 4.029 4.029 4.185 -0.156 RESID 376 (V): C 176.114 176.114 175.781 0.333 RESID 376 (V): CA 61.988 61.988 61.869 0.119 RESID 376 (V): CB 32.737 32.737 31.821 0.916 RESID 376 (V): H 8.015 8.015 7.712 0.303 RESID 377 (S): N 120.254 120.254 122.075 -1.821 RESID 377 (S): HA 4.515 4.515 4.597 -0.082 RESID 377 (S): C 173.607 173.607 174.762 -1.155 RESID 377 (S): CA 58.450 58.450 57.662 0.788 RESID 377 (S): CB 63.987 63.987 64.047 -0.060 RESID 377 (S): H 8.416 8.416 8.444 -0.028 N HA C CA CB H RESID 288 (G): 5.013 ----- ----- ----- ----- 0.489 RESID 289 (P): ----- 0.015 1.275 1.197 0.450 ----- RESID 290 (G): -3.938 ----- 1.060 0.096 ----- 0.223 RESID 291 (G): -1.350 ----- -0.630 0.937 ----- -0.390 RESID 292 (L): -4.018 -0.225 -0.908 -0.285 1.064 -0.360 RESID 293 (D): 0.097 0.123 ----- -1.667 0.591 0.085 RESID 294 (P): ----- -0.134 0.276 -0.116 -0.322 ----- RESID 295 (V): 3.659 0.026 0.180 0.981 -0.830 0.153 RESID 296 (E): 1.602 0.032 1.623 -1.148 0.123 -1.377 RESID 297 (V): -0.989 -0.232 1.190 -0.053 -0.366 0.754 RESID 298 (Y): 1.800 -0.412 -0.452 0.195 -0.407 0.216 RESID 299 (E): 0.350 -0.499 -0.503 0.178 -0.249 0.057 RESID 300 (S): -0.256 0.040 -0.027 0.028 1.370 0.030 RESID 301 (L): 1.917 -0.678 ----- 1.595 -1.436 -0.035 RESID 302 (P): ----- -0.194 0.724 0.017 -0.540 ----- RESID 303 (E): 3.901 0.004 -1.204 -0.468 -0.027 0.127 RESID 304 (E): -1.284 -0.001 0.405 0.630 0.380 0.745 RESID 305 (L): -5.734 0.470 -0.472 -0.384 1.379 -0.544 RESID 306 (Q): 2.081 -0.145 -0.288 0.833 -0.498 -0.343 RESID 307 (K): -4.866 0.072 0.504 -0.638 0.055 -0.381 RESID 308 (C): -4.707 0.042 0.620 0.257 1.543 -0.565 RESID 309 (F): 0.053 -0.171 -0.699 0.382 -0.152 -0.393 RESID 310 (D): 1.139 -0.137 -0.054 0.003 -0.678 0.490 RESID 311 (V): -4.048 0.018 -0.120 -0.136 1.127 -0.284 RESID 312 (K): 3.816 -0.312 -1.344 -0.376 0.341 0.060 RESID 313 (D): -1.757 0.066 0.057 0.767 3.001 -0.281 RESID 314 (V): -1.052 0.069 -0.037 -1.198 -0.503 0.796 RESID 315 (Q): 5.452 0.025 -0.058 0.501 0.172 -0.067 RESID 316 (M): 2.094 -0.155 0.774 0.637 0.857 0.558 RESID 317 (L): -0.693 0.451 -1.262 0.726 0.478 0.002 RESID 318 (Q): -0.023 0.037 0.687 -0.130 0.081 -0.172 RESID 319 (D): 0.735 -0.054 0.834 -0.187 -0.160 0.545 RESID 320 (A): 1.623 0.011 2.058 0.449 0.052 1.015 RESID 321 (I): 0.659 0.024 1.679 0.731 0.965 1.218 RESID 322 (S): 1.861 0.091 -1.140 0.380 -0.135 -0.158 RESID 323 (K): 1.869 0.088 -0.937 -0.452 0.563 -0.425 RESID 324 (M): -1.714 0.019 -0.245 -0.468 3.027 -0.309 RESID 325 (D): 4.010 ----- ----- ----- 1.185 0.498 RESID 326 (P): ----- 0.036 0.818 -0.086 0.233 ----- RESID 327 (T): 0.982 -0.063 0.284 -1.090 -0.222 0.176 RESID 328 (D): 3.554 -0.002 -0.390 -0.275 0.170 -0.660 RESID 329 (A): -1.718 0.044 0.301 0.703 0.870 0.800 RESID 330 (K): -3.086 -0.024 -0.074 0.353 0.082 -0.034 RESID 331 (Y): -0.825 0.064 0.627 -0.494 -0.199 -0.237 RESID 332 (H): -2.201 0.413 1.757 0.453 0.997 0.281 RESID 333 (M): -0.614 0.486 0.016 -0.922 -1.526 0.528 RESID 334 (Q): 1.169 -0.091 -0.427 -0.107 -0.244 0.099 RESID 335 (R): -1.025 -0.141 1.784 1.720 0.437 -0.652 RESID 336 (C): 2.681 -0.280 -0.454 3.880 -0.159 0.240 RESID 337 (I): 0.803 0.401 3.054 -0.259 0.636 0.621 RESID 338 (D): 3.673 0.011 0.538 0.838 -0.069 1.249 RESID 339 (S): -2.394 -0.106 -0.653 0.070 1.388 0.038 RESID 340 (G): -0.749 ----- -1.303 -0.900 ----- -0.101 RESID 341 (L): 3.306 -0.164 -0.186 0.725 0.186 0.250 RESID 342 (W): -3.183 0.055 -0.997 -1.317 0.544 0.035 RESID 343 (V): -1.364 0.066 ----- ----- ----- 0.248 RESID 345 (N): ----- 0.085 ----- 0.068 0.049 ----- RESID 348 (A): -1.976 0.255 1.632 -0.217 0.920 0.484 RESID 349 (S): -1.194 0.009 0.478 -0.071 -0.840 -0.180 RESID 350 (E): 3.171 0.141 0.985 -0.927 3.172 -0.038 RESID 351 (A): 0.457 -0.087 0.364 -0.296 -1.333 -0.064 RESID 352 (K): 4.006 0.427 -0.030 -0.860 0.996 0.170 RESID 353 (E): 3.933 -0.267 0.556 0.871 -0.416 -0.127 RESID 354 (G): 2.369 ----- 1.257 0.831 ----- 0.273 RESID 355 (E): 1.192 -0.556 1.247 0.540 -1.586 -0.773 RESID 356 (E): -0.365 -0.461 1.462 1.080 -1.040 -0.003 RESID 357 (A): 2.053 -0.377 0.664 0.753 -0.088 -0.149 RESID 358 (G): 0.020 ----- ----- 0.800 ----- -0.145 RESID 359 (P): ----- -0.027 0.870 0.991 -0.230 ----- RESID 360 (G): -2.000 ----- 0.058 0.002 ----- 0.043 RESID 361 (D): -0.762 ----- ----- ----- ----- -0.093 RESID 362 (P): ----- 0.007 0.382 0.261 0.019 ----- RESID 363 (L): 2.793 0.252 1.762 0.959 1.498 0.444 RESID 364 (L): 7.045 0.066 0.295 0.139 0.007 0.209 RESID 365 (E): 0.280 -0.122 0.104 0.765 -0.219 -0.354 RESID 366 (A): -0.998 -0.145 1.649 0.254 -0.835 -0.284 RESID 367 (V): -2.864 -0.069 ----- -0.989 ----- -0.836 RESID 368 (P): ----- -0.277 1.390 0.732 -0.381 ----- RESID 369 (K): 2.281 -0.107 0.604 0.571 0.513 0.109 RESID 370 (T): -3.271 0.219 0.138 -1.155 0.829 -0.059 RESID 371 (G): -1.539 ----- 0.499 -0.053 ----- 0.281 RESID 372 (D): 0.994 0.132 0.372 -0.236 0.307 0.193 RESID 373 (E): -0.879 0.205 0.528 -0.136 -0.096 0.106 RESID 374 (K): 3.023 0.139 0.511 -0.250 1.653 0.229 RESID 375 (D): 2.620 0.133 0.173 -0.466 -0.265 -0.172 RESID 376 (V): -1.498 -0.156 0.333 0.119 0.916 0.303 RESID 377 (S): -1.821 -0.082 -1.155 0.788 -0.060 -0.028 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 79 Average Difference: -0.296 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 94 Average Difference: 0.009 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 79 Average Difference: -0.315 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 84 Average Difference: -0.121 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 77 Average Difference: -0.248 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 79 Average Difference: -0.056 +/- 0.450 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.642 -0.096 RESID 287 (M): C 176.456 176.456 175.430 1.026 RESID 287 (M): CA 55.062 55.062 54.879 0.183 RESID 287 (M): CB 33.474 33.474 34.474 -1.000 RESID 288 (G): N 109.239 109.239 109.511 -0.272 RESID 288 (G): H 8.314 8.314 8.361 -0.047 RESID 289 (P): HA 4.436 4.436 4.181 0.255 RESID 289 (P): C 177.731 177.731 177.082 0.649 RESID 289 (P): CA 64.156 64.156 63.002 1.154 RESID 289 (P): CB 31.993 31.993 30.136 1.857 RESID 290 (G): N 108.144 108.144 112.201 -4.057 RESID 290 (G): C 174.892 174.892 174.143 0.749 RESID 290 (G): CA 45.065 45.065 46.129 -1.064 RESID 290 (G): H 8.583 8.583 8.607 -0.024 RESID 291 (G): N 107.784 107.784 108.757 -0.973 RESID 291 (G): C 173.451 173.451 174.128 -0.677 RESID 291 (G): CA 45.477 45.477 44.574 0.903 RESID 291 (G): H 8.090 8.090 7.933 0.157 RESID 292 (L): N 119.139 119.139 121.186 -2.047 RESID 292 (L): HA 4.518 4.518 4.738 -0.220 RESID 292 (L): C 175.298 175.298 175.926 -0.628 RESID 292 (L): CA 53.589 53.589 53.809 -0.221 RESID 292 (L): CB 44.648 44.648 43.700 0.948 RESID 292 (L): H 7.330 7.330 7.859 -0.529 RESID 293 (D): N 124.712 124.712 124.878 -0.166 RESID 293 (D): HA 5.052 5.052 5.010 0.042 RESID 293 (D): CA 51.068 51.068 52.772 -1.704 RESID 293 (D): CB 42.859 42.859 42.688 0.171 RESID 293 (D): H 8.783 8.783 8.509 0.274 RESID 294 (P): HA 4.224 4.224 4.419 -0.195 RESID 294 (P): C 178.508 178.508 178.233 0.275 RESID 294 (P): CA 65.058 65.058 65.075 -0.017 RESID 294 (P): CB 31.792 31.792 32.222 -0.430 RESID 295 (V): N 121.762 121.762 119.136 2.626 RESID 295 (V): HA 3.711 3.711 3.816 -0.105 RESID 295 (V): C 177.860 177.860 177.830 0.030 RESID 295 (V): CA 66.648 66.648 65.660 0.988 RESID 295 (V): CB 31.221 31.221 31.287 -0.066 RESID 295 (V): H 8.215 8.215 8.200 0.015 RESID 296 (E): N 120.347 120.347 119.063 1.284 RESID 296 (E): HA 4.063 4.063 4.057 0.006 RESID 296 (E): C 180.463 180.463 179.051 1.412 RESID 296 (E): CA 58.987 58.987 59.781 -0.794 RESID 296 (E): CB 29.507 29.507 29.585 -0.079 RESID 296 (E): H 7.195 7.195 8.636 -1.441 RESID 297 (V): N 118.204 118.204 118.606 -0.402 RESID 297 (V): HA 3.531 3.531 3.845 -0.314 RESID 297 (V): C 179.235 179.235 177.689 1.546 RESID 297 (V): CA 66.709 66.709 64.951 1.758 RESID 297 (V): CB 31.356 31.356 31.596 -0.240 RESID 297 (V): H 8.286 8.286 7.570 0.716 RESID 298 (Y): N 122.586 122.586 118.889 3.697 RESID 298 (Y): HA 3.762 3.762 4.261 -0.499 RESID 298 (Y): C 177.844 177.844 178.153 -0.309 RESID 298 (Y): CA 62.198 62.198 61.007 1.191 RESID 298 (Y): CB 38.322 38.322 39.184 -0.862 RESID 298 (Y): H 8.623 8.623 8.214 0.409 RESID 299 (E): N 116.485 116.485 116.012 0.473 RESID 299 (E): HA 3.785 3.785 4.282 -0.496 RESID 299 (E): C 176.636 176.636 177.224 -0.588 RESID 299 (E): CA 58.718 58.718 58.495 0.223 RESID 299 (E): CB 29.580 29.580 29.813 -0.233 RESID 299 (E): H 8.292 8.292 8.356 -0.064 RESID 300 (S): N 113.046 113.046 114.052 -1.006 RESID 300 (S): HA 4.549 4.549 4.541 0.008 RESID 300 (S): C 173.963 173.963 173.357 0.606 RESID 300 (S): CA 58.502 58.502 58.584 -0.082 RESID 300 (S): CB 64.845 64.845 63.619 1.226 RESID 300 (S): H 7.728 7.728 7.650 0.078 RESID 301 (L): N 124.535 124.535 121.790 2.745 RESID 301 (L): HA 4.138 4.138 4.593 -0.455 RESID 301 (L): CA 53.047 53.047 51.199 1.848 RESID 301 (L): CB 41.865 41.865 43.214 -1.349 RESID 301 (L): H 7.326 7.326 7.180 0.146 RESID 302 (P): HA 4.415 4.415 4.530 -0.115 RESID 302 (P): C 178.093 178.093 177.274 0.819 RESID 302 (P): CA 62.171 62.171 61.919 0.252 RESID 302 (P): CB 32.242 32.242 32.699 -0.457 RESID 303 (E): N 126.240 126.240 122.129 4.111 RESID 303 (E): HA 3.871 3.871 3.863 0.008 RESID 303 (E): C 177.628 177.628 178.829 -1.201 RESID 303 (E): CA 60.070 60.070 60.469 -0.399 RESID 303 (E): CB 29.615 29.615 29.221 0.394 RESID 303 (E): H 9.001 9.001 8.820 0.181 RESID 304 (E): N 116.356 116.356 118.345 -1.989 RESID 304 (E): HA 3.942 3.942 3.914 0.028 RESID 304 (E): C 178.946 178.946 178.433 0.513 RESID 304 (E): CA 59.812 59.812 59.326 0.486 RESID 304 (E): CB 29.161 29.161 29.119 0.042 RESID 304 (E): H 9.375 9.375 8.561 0.814 RESID 305 (L): N 115.292 115.292 120.569 -5.277 RESID 305 (L): HA 4.272 4.272 3.582 0.690 RESID 305 (L): C 178.593 178.593 178.412 0.181 RESID 305 (L): CA 57.030 57.030 57.074 -0.044 RESID 305 (L): CB 42.471 42.471 40.523 1.948 RESID 305 (L): H 7.164 7.164 7.663 -0.499 RESID 306 (Q): N 119.809 119.809 117.376 2.433 RESID 306 (Q): HA 3.668 3.668 3.565 0.103 RESID 306 (Q): C 178.274 178.274 178.419 -0.145 RESID 306 (Q): CA 60.371 60.371 59.356 1.015 RESID 306 (Q): CB 28.158 28.158 28.493 -0.335 RESID 306 (Q): H 7.994 7.994 7.954 0.040 RESID 307 (K): N 114.630 114.630 119.691 -5.061 RESID 307 (K): HA 4.195 4.195 4.083 0.112 RESID 307 (K): C 178.946 178.946 178.545 0.401 RESID 307 (K): CA 58.932 58.932 59.600 -0.668 RESID 307 (K): CB 32.208 32.208 32.203 0.005 RESID 307 (K): H 7.858 7.858 8.021 -0.163 RESID 308 (C): N 115.186 115.186 119.884 -4.698 RESID 308 (C): HA 4.211 4.211 4.254 -0.043 RESID 308 (C): C 177.040 177.040 176.729 0.311 RESID 308 (C): CA 62.139 62.139 61.967 0.172 RESID 308 (C): CB 27.478 27.478 26.254 1.224 RESID 308 (C): H 7.178 7.178 7.822 -0.644 RESID 309 (F): N 118.312 118.312 117.872 0.440 RESID 309 (F): HA 4.138 4.138 4.203 -0.065 RESID 309 (F): C 178.096 178.096 178.911 -0.815 RESID 309 (F): CA 61.808 61.808 59.065 2.743 RESID 309 (F): CB 38.406 38.406 37.834 0.572 RESID 309 (F): H 7.712 7.712 8.428 -0.716 RESID 310 (D): N 121.804 121.804 120.351 1.453 RESID 310 (D): HA 4.430 4.430 4.628 -0.198 RESID 310 (D): C 177.822 177.822 177.892 -0.070 RESID 310 (D): CA 57.319 57.319 57.144 0.175 RESID 310 (D): CB 40.507 40.507 41.136 -0.629 RESID 310 (D): H 8.468 8.468 8.078 0.390 RESID 311 (V): N 110.647 110.647 114.125 -3.478 RESID 311 (V): HA 4.323 4.323 4.343 -0.020 RESID 311 (V): C 175.273 175.273 175.642 -0.369 RESID 311 (V): CA 61.382 61.382 61.669 -0.287 RESID 311 (V): CB 32.135 32.135 31.122 1.013 RESID 311 (V): H 7.298 7.298 7.587 -0.289 RESID 312 (K): N 119.155 119.155 117.381 1.774 RESID 312 (K): HA 3.718 3.718 4.257 -0.539 RESID 312 (K): C 174.686 174.686 175.842 -1.156 RESID 312 (K): CA 57.173 57.173 57.838 -0.665 RESID 312 (K): CB 29.674 29.674 29.974 -0.301 RESID 312 (K): H 7.774 7.774 7.839 -0.065 RESID 313 (D): N 118.801 118.801 120.505 -1.704 RESID 313 (D): HA 4.965 4.965 4.900 0.065 RESID 313 (D): C 176.401 176.401 176.721 -0.320 RESID 313 (D): CA 53.037 53.037 52.114 0.923 RESID 313 (D): CB 43.255 43.255 40.163 3.092 RESID 313 (D): H 7.352 7.352 7.758 -0.406 RESID 314 (V): N 124.253 124.253 125.329 -1.076 RESID 314 (V): HA 3.762 3.762 3.969 -0.207 RESID 314 (V): C 177.537 177.537 177.827 -0.290 RESID 314 (V): CA 65.129 65.129 66.189 -1.060 RESID 314 (V): CB 31.749 31.749 31.793 -0.044 RESID 314 (V): H 8.594 8.594 7.950 0.644 RESID 315 (Q): N 122.826 122.826 117.770 5.056 RESID 315 (Q): HA 4.071 4.071 4.053 0.018 RESID 315 (Q): C 178.413 178.413 178.723 -0.310 RESID 315 (Q): CA 58.831 58.831 58.524 0.307 RESID 315 (Q): CB 28.023 28.023 27.748 0.275 RESID 315 (Q): H 8.210 8.210 8.210 -0.000 RESID 316 (M): N 120.940 120.940 118.693 2.247 RESID 316 (M): HA 4.038 4.038 4.268 -0.230 RESID 316 (M): C 179.022 179.022 178.380 0.642 RESID 316 (M): CA 58.718 58.718 58.102 0.616 RESID 316 (M): CB 33.348 33.348 32.450 0.897 RESID 316 (M): H 8.177 8.177 7.751 0.426 RESID 317 (L): N 120.571 120.571 121.586 -1.015 RESID 317 (L): HA 4.275 4.275 4.005 0.270 RESID 317 (L): C 177.453 177.453 178.829 -1.376 RESID 317 (L): CA 58.369 58.369 57.810 0.559 RESID 317 (L): CB 41.908 41.908 41.751 0.157 RESID 317 (L): H 7.605 7.605 7.613 -0.008 RESID 318 (Q): N 117.590 117.590 117.741 -0.151 RESID 318 (Q): HA 3.864 3.864 3.941 -0.077 RESID 318 (Q): C 179.153 179.153 178.280 0.873 RESID 318 (Q): CA 59.006 59.006 59.604 -0.598 RESID 318 (Q): CB 28.267 28.267 28.179 0.088 RESID 318 (Q): H 7.978 7.978 8.326 -0.348 RESID 319 (D): N 120.422 120.422 118.898 1.524 RESID 319 (D): HA 4.332 4.332 4.444 -0.112 RESID 319 (D): C 178.540 178.540 177.585 0.955 RESID 319 (D): CA 57.313 57.313 57.133 0.180 RESID 319 (D): CB 40.661 40.661 40.327 0.334 RESID 319 (D): H 8.171 8.171 7.679 0.492 RESID 320 (A): N 123.057 123.057 122.164 0.893 RESID 320 (A): HA 4.013 4.013 4.126 -0.113 RESID 320 (A): C 181.582 181.582 179.977 1.605 RESID 320 (A): CA 55.366 55.366 54.910 0.456 RESID 320 (A): CB 18.527 18.527 18.384 0.144 RESID 320 (A): H 8.243 8.243 7.513 0.730 RESID 321 (I): N 118.131 118.131 117.443 0.688 RESID 321 (I): HA 3.819 3.819 3.909 -0.090 RESID 321 (I): C 178.972 178.972 177.366 1.606 RESID 321 (I): CA 64.051 64.051 63.199 0.852 RESID 321 (I): CB 37.500 37.500 36.708 0.792 RESID 321 (I): H 8.543 8.543 7.650 0.893 RESID 322 (S): N 115.590 115.590 114.349 1.241 RESID 322 (S): HA 4.311 4.311 4.306 0.005 RESID 322 (S): C 174.802 174.802 175.888 -1.086 RESID 322 (S): CA 61.156 61.156 60.857 0.299 RESID 322 (S): CB 63.299 63.299 63.610 -0.311 RESID 322 (S): H 7.869 7.869 8.440 -0.571 RESID 323 (K): N 119.262 119.262 117.790 1.472 RESID 323 (K): HA 4.402 4.402 4.396 0.006 RESID 323 (K): C 176.687 176.687 177.693 -1.006 RESID 323 (K): CA 56.341 56.341 56.686 -0.345 RESID 323 (K): CB 33.405 33.405 32.644 0.761 RESID 323 (K): H 7.111 7.111 7.692 -0.581 RESID 324 (M): N 118.953 118.953 120.493 -1.540 RESID 324 (M): HA 4.430 4.430 4.409 0.021 RESID 324 (M): C 175.908 175.908 176.220 -0.312 RESID 324 (M): CA 55.476 55.476 55.817 -0.341 RESID 324 (M): CB 35.709 35.709 32.785 2.924 RESID 324 (M): H 7.363 7.363 7.663 -0.300 RESID 325 (D): N 124.530 124.530 120.563 3.967 RESID 325 (D): CB 42.242 42.242 40.919 1.323 RESID 325 (D): H 8.985 8.985 8.507 0.478 RESID 326 (P): HA 4.382 4.382 4.330 0.052 RESID 326 (P): C 179.207 179.207 178.458 0.749 RESID 326 (P): CA 65.516 65.516 65.519 -0.003 RESID 326 (P): CB 32.456 32.456 32.195 0.261 RESID 327 (T): N 115.440 115.440 114.741 0.699 RESID 327 (T): HA 3.997 3.997 4.072 -0.075 RESID 327 (T): C 176.843 176.843 176.394 0.449 RESID 327 (T): CA 66.473 66.473 66.909 -0.436 RESID 327 (T): CB 68.070 68.070 68.411 -0.341 RESID 327 (T): H 8.450 8.450 8.248 0.202 RESID 328 (D): N 124.544 124.544 122.000 2.544 RESID 328 (D): HA 4.526 4.526 4.564 -0.038 RESID 328 (D): C 177.647 177.647 177.981 -0.334 RESID 328 (D): CA 57.149 57.149 57.489 -0.340 RESID 328 (D): CB 40.920 40.920 40.527 0.393 RESID 328 (D): H 7.756 7.756 8.435 -0.679 RESID 329 (A): N 121.237 121.237 122.597 -1.360 RESID 329 (A): HA 4.095 4.095 4.037 0.058 RESID 329 (A): C 179.243 179.243 179.087 0.156 RESID 329 (A): CA 55.933 55.933 55.465 0.468 RESID 329 (A): CB 19.428 19.428 18.471 0.957 RESID 329 (A): H 8.715 8.715 7.898 0.817 RESID 330 (K): N 116.644 116.644 119.451 -2.807 RESID 330 (K): HA 4.002 4.002 4.010 -0.008 RESID 330 (K): C 178.390 178.390 178.457 -0.067 RESID 330 (K): CA 59.634 59.634 59.388 0.246 RESID 330 (K): CB 32.530 32.530 32.456 0.074 RESID 330 (K): H 7.876 7.876 7.931 -0.055 RESID 331 (Y): N 119.783 119.783 120.218 -0.435 RESID 331 (Y): HA 4.172 4.172 4.132 0.040 RESID 331 (Y): C 177.952 177.952 177.870 0.082 RESID 331 (Y): CA 61.009 61.009 61.548 -0.539 RESID 331 (Y): CB 38.258 38.258 38.283 -0.025 RESID 331 (Y): H 7.557 7.557 7.870 -0.313 RESID 332 (H): N 116.793 116.793 119.140 -2.347 RESID 332 (H): HA 4.228 4.228 3.847 0.381 RESID 332 (H): C 179.155 179.155 177.374 1.781 RESID 332 (H): CA 59.991 59.991 59.156 0.835 RESID 332 (H): CB 31.214 31.214 29.680 1.534 RESID 332 (H): H 8.215 8.215 8.023 0.192 RESID 333 (M): N 118.382 118.382 118.729 -0.347 RESID 333 (M): HA 4.415 4.415 3.841 0.574 RESID 333 (M): C 178.846 178.846 178.661 0.185 RESID 333 (M): CA 58.202 58.202 59.195 -0.993 RESID 333 (M): CB 31.228 31.228 32.628 -1.400 RESID 333 (M): H 8.967 8.967 8.390 0.577 RESID 334 (Q): N 118.773 118.773 117.480 1.293 RESID 334 (Q): HA 3.923 3.923 4.006 -0.083 RESID 334 (Q): C 178.366 178.366 178.831 -0.465 RESID 334 (Q): CA 58.777 58.777 58.832 -0.055 RESID 334 (Q): CB 27.854 27.854 27.984 -0.130 RESID 334 (Q): H 8.243 8.243 8.080 0.163 RESID 335 (R): N 118.007 118.007 119.160 -1.153 RESID 335 (R): HA 3.993 3.993 4.140 -0.147 RESID 335 (R): C 180.309 180.309 178.528 1.781 RESID 335 (R): CA 59.572 59.572 57.947 1.625 RESID 335 (R): CB 30.014 30.014 29.648 0.367 RESID 335 (R): H 7.171 7.171 7.768 -0.597 RESID 336 (C): N 120.801 120.801 117.946 2.855 RESID 336 (C): HA 3.986 3.986 4.287 -0.301 RESID 336 (C): C 176.477 176.477 177.079 -0.602 RESID 336 (C): CA 65.132 65.132 61.534 3.598 RESID 336 (C): CB 26.911 26.911 27.449 -0.538 RESID 336 (C): H 8.413 8.413 8.048 0.365 RESID 337 (I): N 122.594 122.594 122.115 0.479 RESID 337 (I): HA 4.245 4.245 3.819 0.426 RESID 337 (I): C 180.573 180.573 177.634 2.939 RESID 337 (I): CA 64.660 64.660 64.677 -0.017 RESID 337 (I): CB 38.682 38.682 38.169 0.513 RESID 337 (I): H 8.384 8.384 7.818 0.566 RESID 338 (D): N 121.683 121.683 118.178 3.505 RESID 338 (D): HA 4.446 4.446 4.483 -0.037 RESID 338 (D): C 178.176 178.176 178.071 0.105 RESID 338 (D): CA 57.438 57.438 56.761 0.677 RESID 338 (D): CB 40.648 40.648 40.551 0.097 RESID 338 (D): H 9.059 9.059 7.901 1.158 RESID 339 (S): N 110.406 110.406 112.921 -2.515 RESID 339 (S): HA 4.584 4.584 4.768 -0.184 RESID 339 (S): C 174.949 174.949 175.680 -0.731 RESID 339 (S): CA 58.648 58.648 58.602 0.046 RESID 339 (S): CB 65.489 65.489 63.971 1.518 RESID 339 (S): H 7.755 7.755 7.767 -0.012 RESID 340 (G): N 110.203 110.203 110.989 -0.786 RESID 340 (G): C 173.630 173.630 174.957 -1.327 RESID 340 (G): CA 45.450 45.450 46.401 -0.951 RESID 340 (G): H 7.728 7.728 7.832 -0.104 RESID 341 (L): N 122.062 122.062 118.756 3.306 RESID 341 (L): HA 4.115 4.115 4.425 -0.310 RESID 341 (L): C 176.398 176.398 176.636 -0.238 RESID 341 (L): CA 57.189 57.189 56.806 0.383 RESID 341 (L): CB 43.075 43.075 43.212 -0.136 RESID 341 (L): H 8.034 8.034 7.828 0.206 RESID 342 (W): N 116.259 116.259 119.874 -3.615 RESID 342 (W): HA 4.964 4.964 4.639 0.325 RESID 342 (W): C 173.573 173.573 174.357 -0.784 RESID 342 (W): CA 55.522 55.522 56.454 -0.932 RESID 342 (W): CB 32.786 32.786 32.407 0.379 RESID 342 (W): H 7.433 7.433 7.379 0.054 RESID 343 (V): N 126.451 126.451 125.250 1.201 RESID 343 (V): HA 4.218 4.218 4.311 -0.093 RESID 343 (V): H 7.896 7.896 7.884 0.012 RESID 345 (N): HA 4.646 4.646 4.652 -0.006 RESID 345 (N): CA 53.794 53.794 53.139 0.655 RESID 345 (N): CB 38.725 38.725 38.263 0.462 RESID 348 (A): N 124.716 124.716 125.278 -0.562 RESID 348 (A): HA 4.320 4.320 4.198 0.122 RESID 348 (A): C 178.059 178.059 177.744 0.315 RESID 348 (A): CA 52.867 52.867 52.839 0.028 RESID 348 (A): CB 19.128 19.128 18.341 0.787 RESID 348 (A): H 8.637 8.637 8.288 0.349 RESID 349 (S): N 114.746 114.746 118.661 -3.915 RESID 349 (S): HA 4.426 4.426 4.594 -0.168 RESID 349 (S): C 174.628 174.628 173.911 0.717 RESID 349 (S): CA 58.569 58.569 57.604 0.965 RESID 349 (S): CB 63.827 63.827 65.045 -1.218 RESID 349 (S): H 8.229 8.229 8.293 -0.064 RESID 350 (E): N 122.713 122.713 119.021 3.692 RESID 350 (E): HA 4.314 4.314 4.520 -0.206 RESID 350 (E): C 176.101 176.101 174.199 1.902 RESID 350 (E): CA 56.415 56.415 56.347 0.068 RESID 350 (E): CB 30.314 30.314 33.035 -2.720 RESID 350 (E): H 8.308 8.308 8.561 -0.253 RESID 351 (A): N 125.143 125.143 124.026 1.117 RESID 351 (A): HA 4.303 4.303 4.564 -0.261 RESID 351 (A): C 177.536 177.536 175.996 1.540 RESID 351 (A): CA 52.389 52.389 51.691 0.698 RESID 351 (A): CB 19.258 19.258 21.270 -2.012 RESID 351 (A): H 8.217 8.217 8.454 -0.237 RESID 352 (K): N 121.415 121.415 120.607 0.808 RESID 352 (K): HA 4.339 4.339 4.536 -0.197 RESID 352 (K): C 176.588 176.588 176.692 -0.104 RESID 352 (K): CA 56.052 56.052 56.533 -0.481 RESID 352 (K): CB 33.241 33.241 34.047 -0.806 RESID 352 (K): H 8.322 8.322 8.577 -0.255 RESID 353 (E): N 122.517 122.517 116.032 6.485 RESID 353 (E): HA 4.277 4.277 4.571 -0.294 RESID 353 (E): C 177.075 177.075 174.794 2.281 RESID 353 (E): CA 56.934 56.934 56.123 0.811 RESID 353 (E): CB 30.224 30.224 31.949 -1.725 RESID 353 (E): H 8.489 8.489 8.177 0.312 RESID 354 (G): N 110.658 110.658 108.278 2.380 RESID 354 (G): C 174.220 174.220 172.720 1.500 RESID 354 (G): CA 45.345 45.345 45.075 0.270 RESID 354 (G): H 8.515 8.515 8.250 0.265 RESID 355 (E): N 120.448 120.448 118.645 1.803 RESID 355 (E): HA 4.324 4.324 4.478 -0.154 RESID 355 (E): C 176.604 176.604 174.790 1.814 RESID 355 (E): CA 56.393 56.393 56.004 0.390 RESID 355 (E): CB 30.469 30.469 30.100 0.369 RESID 355 (E): H 8.181 8.181 7.900 0.281 RESID 356 (E): N 122.099 122.099 118.217 3.882 RESID 356 (E): HA 4.274 4.274 4.456 -0.182 RESID 356 (E): C 176.172 176.172 175.528 0.644 RESID 356 (E): CA 56.549 56.549 56.497 0.052 RESID 356 (E): CB 30.260 30.260 30.370 -0.110 RESID 356 (E): H 8.526 8.526 8.453 0.073 RESID 357 (A): N 125.548 125.548 122.506 3.042 RESID 357 (A): HA 4.370 4.370 4.459 -0.089 RESID 357 (A): C 177.938 177.938 176.046 1.892 RESID 357 (A): CA 52.506 52.506 52.650 -0.144 RESID 357 (A): CB 19.585 19.585 19.243 0.342 RESID 357 (A): H 8.345 8.345 8.191 0.154 RESID 358 (G): N 108.542 108.542 108.184 0.358 RESID 358 (G): CA 44.729 44.729 44.816 -0.087 RESID 358 (G): H 8.262 8.262 8.289 -0.027 RESID 359 (P): HA 4.438 4.438 4.486 -0.048 RESID 359 (P): C 177.625 177.625 178.702 -1.077 RESID 359 (P): CA 63.793 63.793 64.570 -0.777 RESID 359 (P): CB 32.217 32.217 31.957 0.260 RESID 360 (G): N 109.322 109.322 109.152 0.170 RESID 360 (G): C 173.455 173.455 174.332 -0.877 RESID 360 (G): CA 44.893 44.893 44.765 0.128 RESID 360 (G): H 8.422 8.422 7.897 0.525 RESID 361 (D): N 121.888 121.888 118.393 3.495 RESID 361 (D): H 8.132 8.132 8.042 0.090 RESID 362 (P): HA 4.399 4.399 4.372 0.027 RESID 362 (P): C 177.280 177.280 176.339 0.941 RESID 362 (P): CA 63.756 63.756 64.308 -0.553 RESID 362 (P): CB 32.219 32.219 32.198 0.021 RESID 363 (L): N 120.709 120.709 116.163 4.546 RESID 363 (L): HA 4.284 4.284 4.381 -0.097 RESID 363 (L): C 177.647 177.647 175.409 2.238 RESID 363 (L): CA 55.500 55.500 54.998 0.502 RESID 363 (L): CB 41.776 41.776 42.430 -0.654 RESID 363 (L): H 8.370 8.370 8.048 0.322 RESID 364 (L): N 121.784 121.784 116.824 4.960 RESID 364 (L): HA 4.340 4.340 4.656 -0.316 RESID 364 (L): C 177.360 177.360 174.896 2.464 RESID 364 (L): CA 55.198 55.198 53.841 1.357 RESID 364 (L): CB 42.367 42.367 43.477 -1.110 RESID 364 (L): H 7.903 7.903 7.738 0.165 RESID 365 (E): N 121.066 121.066 120.491 0.575 RESID 365 (E): HA 4.270 4.270 4.762 -0.492 RESID 365 (E): C 175.954 175.954 175.222 0.732 RESID 365 (E): CA 56.486 56.486 55.919 0.568 RESID 365 (E): CB 30.425 30.425 30.565 -0.140 RESID 365 (E): H 8.104 8.104 8.582 -0.478 RESID 366 (A): N 124.942 124.942 126.990 -2.048 RESID 366 (A): HA 4.328 4.328 4.457 -0.129 RESID 366 (A): C 177.335 177.335 175.817 1.518 RESID 366 (A): CA 52.361 52.361 51.888 0.473 RESID 366 (A): CB 19.323 19.323 20.263 -0.940 RESID 366 (A): H 8.155 8.155 8.575 -0.420 RESID 367 (V): N 120.970 120.970 119.970 1.000 RESID 367 (V): HA 4.379 4.379 4.331 0.048 RESID 367 (V): CA 59.851 59.851 61.761 -1.910 RESID 367 (V): H 8.016 8.016 8.760 -0.744 RESID 368 (P): HA 4.365 4.365 4.776 -0.411 RESID 368 (P): C 176.737 176.737 175.241 1.496 RESID 368 (P): CA 63.297 63.297 62.979 0.318 RESID 368 (P): CB 32.241 32.241 33.164 -0.923 RESID 369 (K): N 122.406 122.406 121.347 1.059 RESID 369 (K): HA 4.415 4.415 4.540 -0.125 RESID 369 (K): C 177.024 177.024 174.633 2.391 RESID 369 (K): CA 56.111 56.111 56.078 0.033 RESID 369 (K): CB 33.187 33.187 33.864 -0.677 RESID 369 (K): H 8.469 8.469 8.975 -0.506 RESID 370 (T): N 115.455 115.455 115.586 -0.131 RESID 370 (T): HA 4.389 4.389 4.754 -0.365 RESID 370 (T): C 175.159 175.159 173.811 1.348 RESID 370 (T): CA 61.871 61.871 61.654 0.217 RESID 370 (T): CB 70.171 70.171 70.184 -0.013 RESID 370 (T): H 8.358 8.358 8.703 -0.345 RESID 371 (G): N 111.361 111.361 108.335 3.026 RESID 371 (G): C 173.914 173.914 172.509 1.405 RESID 371 (G): CA 45.398 45.398 45.097 0.301 RESID 371 (G): H 8.543 8.543 8.362 0.181 RESID 372 (D): N 120.708 120.708 118.964 1.744 RESID 372 (D): HA 4.630 4.630 4.768 -0.138 RESID 372 (D): C 176.463 176.463 176.690 -0.227 RESID 372 (D): CA 54.334 54.334 53.370 0.965 RESID 372 (D): CB 41.165 41.165 42.124 -0.959 RESID 372 (D): H 8.270 8.270 8.193 0.077 RESID 373 (E): N 121.392 121.392 122.233 -0.841 RESID 373 (E): HA 4.251 4.251 4.035 0.216 RESID 373 (E): C 176.596 176.596 177.189 -0.593 RESID 373 (E): CA 57.102 57.102 56.805 0.297 RESID 373 (E): CB 29.934 29.934 29.799 0.135 RESID 373 (E): H 8.517 8.517 8.630 -0.113 RESID 374 (K): N 121.569 121.569 118.902 2.667 RESID 374 (K): HA 4.285 4.285 4.172 0.113 RESID 374 (K): C 176.229 176.229 175.586 0.643 RESID 374 (K): CA 56.391 56.391 56.650 -0.259 RESID 374 (K): CB 33.069 33.069 32.891 0.178 RESID 374 (K): H 8.286 8.286 7.681 0.605 RESID 375 (D): N 121.544 121.544 120.748 0.796 RESID 375 (D): HA 4.629 4.629 4.683 -0.054 RESID 375 (D): C 176.127 176.127 175.502 0.625 RESID 375 (D): CA 54.434 54.434 53.520 0.914 RESID 375 (D): CB 40.918 40.918 40.450 0.468 RESID 375 (D): H 8.308 8.308 8.430 -0.122 RESID 376 (V): N 119.657 119.657 116.860 2.797 RESID 376 (V): HA 4.029 4.029 3.980 0.049 RESID 376 (V): C 176.114 176.114 175.875 0.239 RESID 376 (V): CA 61.988 61.988 62.499 -0.511 RESID 376 (V): CB 32.737 32.737 31.821 0.916 RESID 376 (V): H 8.015 8.015 7.588 0.427 RESID 377 (S): N 120.254 120.254 117.568 2.686 RESID 377 (S): HA 4.515 4.515 5.018 -0.503 RESID 377 (S): C 173.607 173.607 172.764 0.843 RESID 377 (S): CA 58.450 58.450 57.720 0.730 RESID 377 (S): CB 63.987 63.987 64.946 -0.959 RESID 377 (S): H 8.416 8.416 8.300 0.116 N HA C CA CB H RESID 288 (G): -0.272 ----- ----- ----- ----- -0.047 RESID 289 (P): ----- 0.255 0.649 1.154 1.857 ----- RESID 290 (G): -4.057 ----- 0.749 -1.064 ----- -0.024 RESID 291 (G): -0.973 ----- -0.677 0.903 ----- 0.157 RESID 292 (L): -2.047 -0.220 -0.628 -0.221 0.948 -0.529 RESID 293 (D): -0.166 0.042 ----- -1.704 0.171 0.274 RESID 294 (P): ----- -0.195 0.275 -0.017 -0.430 ----- RESID 295 (V): 2.626 -0.105 0.030 0.988 -0.066 0.015 RESID 296 (E): 1.284 0.006 1.412 -0.794 -0.079 -1.441 RESID 297 (V): -0.402 -0.314 1.546 1.758 -0.240 0.716 RESID 298 (Y): 3.697 -0.499 -0.309 1.191 -0.862 0.409 RESID 299 (E): 0.473 -0.496 -0.588 0.223 -0.233 -0.064 RESID 300 (S): -1.006 0.008 0.606 -0.082 1.226 0.078 RESID 301 (L): 2.745 -0.455 ----- 1.848 -1.349 0.146 RESID 302 (P): ----- -0.115 0.819 0.252 -0.457 ----- RESID 303 (E): 4.111 0.008 -1.201 -0.399 0.394 0.181 RESID 304 (E): -1.989 0.028 0.513 0.486 0.042 0.814 RESID 305 (L): -5.277 0.690 0.181 -0.044 1.948 -0.499 RESID 306 (Q): 2.433 0.103 -0.145 1.015 -0.335 0.040 RESID 307 (K): -5.061 0.112 0.401 -0.668 0.005 -0.163 RESID 308 (C): -4.698 -0.043 0.311 0.172 1.224 -0.644 RESID 309 (F): 0.440 -0.065 -0.815 2.743 0.572 -0.716 RESID 310 (D): 1.453 -0.198 -0.070 0.175 -0.629 0.390 RESID 311 (V): -3.478 -0.020 -0.369 -0.287 1.013 -0.289 RESID 312 (K): 1.774 -0.539 -1.156 -0.665 -0.301 -0.065 RESID 313 (D): -1.704 0.065 -0.320 0.923 3.092 -0.406 RESID 314 (V): -1.076 -0.207 -0.290 -1.060 -0.044 0.644 RESID 315 (Q): 5.056 0.018 -0.310 0.307 0.275 -0.000 RESID 316 (M): 2.247 -0.230 0.642 0.616 0.897 0.426 RESID 317 (L): -1.015 0.270 -1.376 0.559 0.157 -0.008 RESID 318 (Q): -0.151 -0.077 0.873 -0.598 0.088 -0.348 RESID 319 (D): 1.524 -0.112 0.955 0.180 0.334 0.492 RESID 320 (A): 0.893 -0.113 1.605 0.456 0.144 0.730 RESID 321 (I): 0.688 -0.090 1.606 0.852 0.792 0.893 RESID 322 (S): 1.241 0.005 -1.086 0.299 -0.311 -0.571 RESID 323 (K): 1.472 0.006 -1.006 -0.345 0.761 -0.581 RESID 324 (M): -1.540 0.021 -0.312 -0.341 2.924 -0.300 RESID 325 (D): 3.967 ----- ----- ----- 1.323 0.478 RESID 326 (P): ----- 0.052 0.749 -0.003 0.261 ----- RESID 327 (T): 0.699 -0.075 0.449 -0.436 -0.341 0.202 RESID 328 (D): 2.544 -0.038 -0.334 -0.340 0.393 -0.679 RESID 329 (A): -1.360 0.058 0.156 0.468 0.957 0.817 RESID 330 (K): -2.807 -0.008 -0.067 0.246 0.074 -0.055 RESID 331 (Y): -0.435 0.040 0.082 -0.539 -0.025 -0.313 RESID 332 (H): -2.347 0.381 1.781 0.835 1.534 0.192 RESID 333 (M): -0.347 0.574 0.185 -0.993 -1.400 0.577 RESID 334 (Q): 1.293 -0.083 -0.465 -0.055 -0.130 0.163 RESID 335 (R): -1.153 -0.147 1.781 1.625 0.367 -0.597 RESID 336 (C): 2.855 -0.301 -0.602 3.598 -0.538 0.365 RESID 337 (I): 0.479 0.426 2.939 -0.017 0.513 0.566 RESID 338 (D): 3.505 -0.037 0.105 0.677 0.097 1.158 RESID 339 (S): -2.515 -0.184 -0.731 0.046 1.518 -0.012 RESID 340 (G): -0.786 ----- -1.327 -0.951 ----- -0.104 RESID 341 (L): 3.306 -0.310 -0.238 0.383 -0.136 0.206 RESID 342 (W): -3.615 0.325 -0.784 -0.932 0.379 0.054 RESID 343 (V): 1.201 -0.093 ----- ----- ----- 0.012 RESID 345 (N): ----- -0.006 ----- 0.655 0.462 ----- RESID 348 (A): -0.562 0.122 0.315 0.028 0.787 0.349 RESID 349 (S): -3.915 -0.168 0.717 0.965 -1.218 -0.064 RESID 350 (E): 3.692 -0.206 1.902 0.068 -2.720 -0.253 RESID 351 (A): 1.117 -0.261 1.540 0.698 -2.012 -0.237 RESID 352 (K): 0.808 -0.197 -0.104 -0.481 -0.806 -0.255 RESID 353 (E): 6.485 -0.294 2.281 0.811 -1.725 0.312 RESID 354 (G): 2.380 ----- 1.500 0.270 ----- 0.265 RESID 355 (E): 1.803 -0.154 1.814 0.390 0.369 0.281 RESID 356 (E): 3.882 -0.182 0.644 0.052 -0.110 0.073 RESID 357 (A): 3.042 -0.089 1.892 -0.144 0.342 0.154 RESID 358 (G): 0.358 ----- ----- -0.087 ----- -0.027 RESID 359 (P): ----- -0.048 -1.077 -0.777 0.260 ----- RESID 360 (G): 0.170 ----- -0.877 0.128 ----- 0.525 RESID 361 (D): 3.495 ----- ----- ----- ----- 0.090 RESID 362 (P): ----- 0.027 0.941 -0.553 0.021 ----- RESID 363 (L): 4.546 -0.097 2.238 0.502 -0.654 0.322 RESID 364 (L): 4.960 -0.316 2.464 1.357 -1.110 0.165 RESID 365 (E): 0.575 -0.492 0.732 0.568 -0.140 -0.478 RESID 366 (A): -2.048 -0.129 1.518 0.473 -0.940 -0.420 RESID 367 (V): 1.000 0.048 ----- -1.910 ----- -0.744 RESID 368 (P): ----- -0.411 1.496 0.318 -0.923 ----- RESID 369 (K): 1.059 -0.125 2.391 0.033 -0.677 -0.506 RESID 370 (T): -0.131 -0.365 1.348 0.217 -0.013 -0.345 RESID 371 (G): 3.026 ----- 1.405 0.301 ----- 0.181 RESID 372 (D): 1.744 -0.138 -0.227 0.965 -0.959 0.077 RESID 373 (E): -0.841 0.216 -0.593 0.297 0.135 -0.113 RESID 374 (K): 2.667 0.113 0.643 -0.259 0.178 0.605 RESID 375 (D): 0.796 -0.054 0.625 0.914 0.468 -0.122 RESID 376 (V): 2.797 0.049 0.239 -0.511 0.916 0.427 RESID 377 (S): 2.686 -0.503 0.843 0.730 -0.959 0.116 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 79 Average Difference: -0.624 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 94 Average Difference: 0.021 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 79 Average Difference: -0.428 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 84 Average Difference: -0.222 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 77 Average Difference: -0.082 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 79 Average Difference: -0.039 +/- 0.445 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.777 -0.231 RESID 287 (M): C 176.456 176.456 175.988 0.468 RESID 287 (M): CA 55.062 55.062 55.640 -0.578 RESID 287 (M): CB 33.474 33.474 33.635 -0.161 RESID 288 (G): N 109.239 109.239 111.101 -1.862 RESID 288 (G): H 8.314 8.314 8.250 0.064 RESID 289 (P): HA 4.436 4.436 4.366 0.070 RESID 289 (P): C 177.731 177.731 177.346 0.385 RESID 289 (P): CA 64.156 64.156 63.279 0.877 RESID 289 (P): CB 31.993 31.993 31.942 0.051 RESID 290 (G): N 108.144 108.144 108.064 0.080 RESID 290 (G): C 174.892 174.892 174.781 0.111 RESID 290 (G): CA 45.065 45.065 44.685 0.380 RESID 290 (G): H 8.583 8.583 8.219 0.364 RESID 291 (G): N 107.784 107.784 108.136 -0.352 RESID 291 (G): C 173.451 173.451 173.298 0.153 RESID 291 (G): CA 45.477 45.477 45.309 0.168 RESID 291 (G): H 8.090 8.090 7.907 0.183 RESID 292 (L): N 119.139 119.139 123.370 -4.231 RESID 292 (L): HA 4.518 4.518 4.688 -0.170 RESID 292 (L): C 175.298 175.298 176.132 -0.834 RESID 292 (L): CA 53.589 53.589 54.249 -0.660 RESID 292 (L): CB 44.648 44.648 43.952 0.696 RESID 292 (L): H 7.330 7.330 8.103 -0.773 RESID 293 (D): N 124.712 124.712 123.694 1.018 RESID 293 (D): HA 5.052 5.052 5.034 0.018 RESID 293 (D): CA 51.068 51.068 52.367 -1.299 RESID 293 (D): CB 42.859 42.859 42.912 -0.053 RESID 293 (D): H 8.783 8.783 8.720 0.063 RESID 294 (P): HA 4.224 4.224 4.474 -0.250 RESID 294 (P): C 178.508 178.508 178.878 -0.370 RESID 294 (P): CA 65.058 65.058 65.563 -0.505 RESID 294 (P): CB 31.792 31.792 32.218 -0.426 RESID 295 (V): N 121.762 121.762 119.173 2.589 RESID 295 (V): HA 3.711 3.711 3.828 -0.117 RESID 295 (V): C 177.860 177.860 178.465 -0.605 RESID 295 (V): CA 66.648 66.648 66.416 0.232 RESID 295 (V): CB 31.221 31.221 31.393 -0.172 RESID 295 (V): H 8.215 8.215 8.059 0.156 RESID 296 (E): N 120.347 120.347 120.010 0.337 RESID 296 (E): HA 4.063 4.063 4.045 0.018 RESID 296 (E): C 180.463 180.463 178.712 1.751 RESID 296 (E): CA 58.987 58.987 59.745 -0.758 RESID 296 (E): CB 29.507 29.507 29.499 0.008 RESID 296 (E): H 7.195 7.195 8.569 -1.374 RESID 297 (V): N 118.204 118.204 119.302 -1.098 RESID 297 (V): HA 3.531 3.531 3.811 -0.280 RESID 297 (V): C 179.235 179.235 178.041 1.194 RESID 297 (V): CA 66.709 66.709 65.859 0.851 RESID 297 (V): CB 31.356 31.356 31.616 -0.260 RESID 297 (V): H 8.286 8.286 7.609 0.677 RESID 298 (Y): N 122.586 122.586 120.666 1.920 RESID 298 (Y): HA 3.762 3.762 4.122 -0.360 RESID 298 (Y): C 177.844 177.844 178.077 -0.233 RESID 298 (Y): CA 62.198 62.198 61.956 0.242 RESID 298 (Y): CB 38.322 38.322 38.826 -0.504 RESID 298 (Y): H 8.623 8.623 8.267 0.356 RESID 299 (E): N 116.485 116.485 115.948 0.537 RESID 299 (E): HA 3.785 3.785 4.239 -0.454 RESID 299 (E): C 176.636 176.636 177.134 -0.498 RESID 299 (E): CA 58.718 58.718 58.488 0.230 RESID 299 (E): CB 29.580 29.580 29.847 -0.267 RESID 299 (E): H 8.292 8.292 8.275 0.017 RESID 300 (S): N 113.046 113.046 113.890 -0.844 RESID 300 (S): HA 4.549 4.549 4.581 -0.032 RESID 300 (S): C 173.963 173.963 173.441 0.522 RESID 300 (S): CA 58.502 58.502 57.990 0.512 RESID 300 (S): CB 64.845 64.845 63.517 1.328 RESID 300 (S): H 7.728 7.728 7.668 0.060 RESID 301 (L): N 124.535 124.535 121.828 2.707 RESID 301 (L): HA 4.138 4.138 4.597 -0.459 RESID 301 (L): CA 53.047 53.047 51.328 1.719 RESID 301 (L): CB 41.865 41.865 43.322 -1.457 RESID 301 (L): H 7.326 7.326 7.133 0.193 RESID 302 (P): HA 4.415 4.415 4.502 -0.087 RESID 302 (P): C 178.093 178.093 177.191 0.902 RESID 302 (P): CA 62.171 62.171 61.862 0.309 RESID 302 (P): CB 32.242 32.242 32.632 -0.390 RESID 303 (E): N 126.240 126.240 121.898 4.342 RESID 303 (E): HA 3.871 3.871 3.840 0.031 RESID 303 (E): C 177.628 177.628 178.758 -1.130 RESID 303 (E): CA 60.070 60.070 60.025 0.045 RESID 303 (E): CB 29.615 29.615 28.882 0.733 RESID 303 (E): H 9.001 9.001 8.880 0.121 RESID 304 (E): N 116.356 116.356 118.773 -2.417 RESID 304 (E): HA 3.942 3.942 4.008 -0.066 RESID 304 (E): C 178.946 178.946 178.740 0.206 RESID 304 (E): CA 59.812 59.812 58.986 0.826 RESID 304 (E): CB 29.161 29.161 29.070 0.091 RESID 304 (E): H 9.375 9.375 8.618 0.757 RESID 305 (L): N 115.292 115.292 120.744 -5.452 RESID 305 (L): HA 4.272 4.272 3.625 0.647 RESID 305 (L): C 178.593 178.593 178.558 0.035 RESID 305 (L): CA 57.030 57.030 57.136 -0.106 RESID 305 (L): CB 42.471 42.471 40.704 1.767 RESID 305 (L): H 7.164 7.164 7.608 -0.444 RESID 306 (Q): N 119.809 119.809 117.011 2.798 RESID 306 (Q): HA 3.668 3.668 3.480 0.188 RESID 306 (Q): C 178.274 178.274 178.416 -0.142 RESID 306 (Q): CA 60.371 60.371 59.225 1.146 RESID 306 (Q): CB 28.158 28.158 28.507 -0.349 RESID 306 (Q): H 7.994 7.994 8.019 -0.025 RESID 307 (K): N 114.630 114.630 119.321 -4.691 RESID 307 (K): HA 4.195 4.195 4.077 0.118 RESID 307 (K): C 178.946 178.946 178.577 0.369 RESID 307 (K): CA 58.932 58.932 59.532 -0.600 RESID 307 (K): CB 32.208 32.208 32.096 0.112 RESID 307 (K): H 7.858 7.858 8.077 -0.219 RESID 308 (C): N 115.186 115.186 119.397 -4.211 RESID 308 (C): HA 4.211 4.211 4.240 -0.029 RESID 308 (C): C 177.040 177.040 176.941 0.099 RESID 308 (C): CA 62.139 62.139 62.203 -0.064 RESID 308 (C): CB 27.478 27.478 26.397 1.081 RESID 308 (C): H 7.178 7.178 7.711 -0.533 RESID 309 (F): N 118.312 118.312 117.891 0.421 RESID 309 (F): HA 4.138 4.138 4.098 0.040 RESID 309 (F): C 178.096 178.096 178.909 -0.813 RESID 309 (F): CA 61.808 61.808 59.017 2.791 RESID 309 (F): CB 38.406 38.406 37.544 0.862 RESID 309 (F): H 7.712 7.712 8.310 -0.598 RESID 310 (D): N 121.804 121.804 119.698 2.106 RESID 310 (D): HA 4.430 4.430 4.611 -0.181 RESID 310 (D): C 177.822 177.822 177.576 0.246 RESID 310 (D): CA 57.319 57.319 57.574 -0.255 RESID 310 (D): CB 40.507 40.507 41.110 -0.603 RESID 310 (D): H 8.468 8.468 7.969 0.499 RESID 311 (V): N 110.647 110.647 112.834 -2.187 RESID 311 (V): HA 4.323 4.323 4.238 0.085 RESID 311 (V): C 175.273 175.273 175.064 0.209 RESID 311 (V): CA 61.382 61.382 61.688 -0.306 RESID 311 (V): CB 32.135 32.135 31.401 0.734 RESID 311 (V): H 7.298 7.298 7.476 -0.178 RESID 312 (K): N 119.155 119.155 115.839 3.316 RESID 312 (K): HA 3.718 3.718 4.225 -0.507 RESID 312 (K): C 174.686 174.686 176.186 -1.500 RESID 312 (K): CA 57.173 57.173 57.669 -0.496 RESID 312 (K): CB 29.674 29.674 30.000 -0.326 RESID 312 (K): H 7.774 7.774 7.726 0.048 RESID 313 (D): N 118.801 118.801 121.192 -2.391 RESID 313 (D): HA 4.965 4.965 5.057 -0.092 RESID 313 (D): C 176.401 176.401 176.971 -0.570 RESID 313 (D): CA 53.037 53.037 52.383 0.653 RESID 313 (D): CB 43.255 43.255 40.551 2.704 RESID 313 (D): H 7.352 7.352 7.851 -0.499 RESID 314 (V): N 124.253 124.253 120.792 3.461 RESID 314 (V): HA 3.762 3.762 3.895 -0.133 RESID 314 (V): C 177.537 177.537 177.408 0.129 RESID 314 (V): CA 65.129 65.129 66.562 -1.433 RESID 314 (V): CB 31.749 31.749 31.664 0.085 RESID 314 (V): H 8.594 8.594 7.599 0.995 RESID 315 (Q): N 122.826 122.826 118.546 4.280 RESID 315 (Q): HA 4.071 4.071 4.021 0.050 RESID 315 (Q): C 178.413 178.413 178.469 -0.056 RESID 315 (Q): CA 58.831 58.831 58.765 0.066 RESID 315 (Q): CB 28.023 28.023 28.018 0.005 RESID 315 (Q): H 8.210 8.210 8.307 -0.097 RESID 316 (M): N 120.940 120.940 118.229 2.711 RESID 316 (M): HA 4.038 4.038 4.312 -0.274 RESID 316 (M): C 179.022 179.022 178.300 0.722 RESID 316 (M): CA 58.718 58.718 56.936 1.782 RESID 316 (M): CB 33.348 33.348 31.952 1.396 RESID 316 (M): H 8.177 8.177 7.635 0.542 RESID 317 (L): N 120.571 120.571 120.594 -0.023 RESID 317 (L): HA 4.275 4.275 4.031 0.244 RESID 317 (L): C 177.453 177.453 178.782 -1.329 RESID 317 (L): CA 58.369 58.369 57.781 0.588 RESID 317 (L): CB 41.908 41.908 41.694 0.214 RESID 317 (L): H 7.605 7.605 7.314 0.291 RESID 318 (Q): N 117.590 117.590 116.982 0.608 RESID 318 (Q): HA 3.864 3.864 3.969 -0.105 RESID 318 (Q): C 179.153 179.153 178.391 0.762 RESID 318 (Q): CA 59.006 59.006 58.262 0.744 RESID 318 (Q): CB 28.267 28.267 27.367 0.900 RESID 318 (Q): H 7.978 7.978 8.285 -0.307 RESID 319 (D): N 120.422 120.422 118.915 1.507 RESID 319 (D): HA 4.332 4.332 4.440 -0.108 RESID 319 (D): C 178.540 178.540 177.656 0.884 RESID 319 (D): CA 57.313 57.313 57.011 0.302 RESID 319 (D): CB 40.661 40.661 40.541 0.120 RESID 319 (D): H 8.171 8.171 7.646 0.525 RESID 320 (A): N 123.057 123.057 122.015 1.042 RESID 320 (A): HA 4.013 4.013 4.042 -0.029 RESID 320 (A): C 181.582 181.582 179.664 1.918 RESID 320 (A): CA 55.366 55.366 54.934 0.432 RESID 320 (A): CB 18.527 18.527 18.447 0.080 RESID 320 (A): H 8.243 8.243 7.499 0.744 RESID 321 (I): N 118.131 118.131 117.584 0.547 RESID 321 (I): HA 3.819 3.819 3.799 0.020 RESID 321 (I): C 178.972 178.972 177.308 1.664 RESID 321 (I): CA 64.051 64.051 64.869 -0.818 RESID 321 (I): CB 37.500 37.500 38.084 -0.584 RESID 321 (I): H 8.543 8.543 7.468 1.075 RESID 322 (S): N 115.590 115.590 112.930 2.660 RESID 322 (S): HA 4.311 4.311 4.233 0.078 RESID 322 (S): C 174.802 174.802 175.670 -0.868 RESID 322 (S): CA 61.156 61.156 60.778 0.378 RESID 322 (S): CB 63.299 63.299 63.619 -0.320 RESID 322 (S): H 7.869 7.869 7.932 -0.063 RESID 323 (K): N 119.262 119.262 117.179 2.083 RESID 323 (K): HA 4.402 4.402 4.313 0.089 RESID 323 (K): C 176.687 176.687 177.404 -0.717 RESID 323 (K): CA 56.341 56.341 56.719 -0.378 RESID 323 (K): CB 33.405 33.405 33.076 0.329 RESID 323 (K): H 7.111 7.111 7.631 -0.520 RESID 324 (M): N 118.953 118.953 120.418 -1.465 RESID 324 (M): HA 4.430 4.430 4.468 -0.038 RESID 324 (M): C 175.908 175.908 176.030 -0.122 RESID 324 (M): CA 55.476 55.476 55.878 -0.402 RESID 324 (M): CB 35.709 35.709 32.815 2.894 RESID 324 (M): H 7.363 7.363 7.704 -0.341 RESID 325 (D): N 124.530 124.530 120.378 4.152 RESID 325 (D): CB 42.242 42.242 41.312 0.930 RESID 325 (D): H 8.985 8.985 8.500 0.485 RESID 326 (P): HA 4.382 4.382 4.366 0.016 RESID 326 (P): C 179.207 179.207 178.444 0.763 RESID 326 (P): CA 65.516 65.516 65.764 -0.248 RESID 326 (P): CB 32.456 32.456 32.115 0.341 RESID 327 (T): N 115.440 115.440 114.327 1.113 RESID 327 (T): HA 3.997 3.997 4.047 -0.050 RESID 327 (T): C 176.843 176.843 176.439 0.404 RESID 327 (T): CA 66.473 66.473 67.391 -0.918 RESID 327 (T): CB 68.070 68.070 68.205 -0.135 RESID 327 (T): H 8.450 8.450 8.274 0.176 RESID 328 (D): N 124.544 124.544 121.235 3.309 RESID 328 (D): HA 4.526 4.526 4.309 0.217 RESID 328 (D): C 177.647 177.647 177.777 -0.130 RESID 328 (D): CA 57.149 57.149 57.303 -0.154 RESID 328 (D): CB 40.920 40.920 40.505 0.415 RESID 328 (D): H 7.756 7.756 8.408 -0.652 RESID 329 (A): N 121.237 121.237 122.843 -1.606 RESID 329 (A): HA 4.095 4.095 4.066 0.029 RESID 329 (A): C 179.243 179.243 178.944 0.299 RESID 329 (A): CA 55.933 55.933 55.220 0.713 RESID 329 (A): CB 19.428 19.428 18.533 0.895 RESID 329 (A): H 8.715 8.715 7.880 0.835 RESID 330 (K): N 116.644 116.644 119.407 -2.763 RESID 330 (K): HA 4.002 4.002 3.967 0.035 RESID 330 (K): C 178.390 178.390 178.344 0.046 RESID 330 (K): CA 59.634 59.634 59.510 0.124 RESID 330 (K): CB 32.530 32.530 32.483 0.047 RESID 330 (K): H 7.876 7.876 7.905 -0.029 RESID 331 (Y): N 119.783 119.783 120.404 -0.621 RESID 331 (Y): HA 4.172 4.172 4.081 0.091 RESID 331 (Y): C 177.952 177.952 178.012 -0.060 RESID 331 (Y): CA 61.009 61.009 61.464 -0.455 RESID 331 (Y): CB 38.258 38.258 38.187 0.071 RESID 331 (Y): H 7.557 7.557 7.720 -0.163 RESID 332 (H): N 116.793 116.793 117.312 -0.519 RESID 332 (H): HA 4.228 4.228 3.910 0.318 RESID 332 (H): C 179.155 179.155 177.884 1.271 RESID 332 (H): CA 59.991 59.991 58.643 1.348 RESID 332 (H): CB 31.214 31.214 29.394 1.820 RESID 332 (H): H 8.215 8.215 7.616 0.599 RESID 333 (M): N 118.382 118.382 118.037 0.345 RESID 333 (M): HA 4.415 4.415 4.266 0.149 RESID 333 (M): C 178.846 178.846 178.764 0.082 RESID 333 (M): CA 58.202 58.202 57.530 0.672 RESID 333 (M): CB 31.228 31.228 31.328 -0.100 RESID 333 (M): H 8.967 8.967 8.372 0.595 RESID 334 (Q): N 118.773 118.773 118.074 0.699 RESID 334 (Q): HA 3.923 3.923 4.057 -0.134 RESID 334 (Q): C 178.366 178.366 178.890 -0.524 RESID 334 (Q): CA 58.777 58.777 58.946 -0.169 RESID 334 (Q): CB 27.854 27.854 28.009 -0.155 RESID 334 (Q): H 8.243 8.243 8.167 0.076 RESID 335 (R): N 118.007 118.007 119.464 -1.457 RESID 335 (R): HA 3.993 3.993 4.111 -0.118 RESID 335 (R): C 180.309 180.309 178.712 1.597 RESID 335 (R): CA 59.572 59.572 58.120 1.452 RESID 335 (R): CB 30.014 30.014 29.377 0.637 RESID 335 (R): H 7.171 7.171 7.724 -0.553 RESID 336 (C): N 120.801 120.801 118.757 2.044 RESID 336 (C): HA 3.986 3.986 4.379 -0.393 RESID 336 (C): C 176.477 176.477 177.532 -1.055 RESID 336 (C): CA 65.132 65.132 62.725 2.407 RESID 336 (C): CB 26.911 26.911 26.647 0.264 RESID 336 (C): H 8.413 8.413 7.844 0.569 RESID 337 (I): N 122.594 122.594 121.279 1.315 RESID 337 (I): HA 4.245 4.245 3.861 0.384 RESID 337 (I): C 180.573 180.573 178.988 1.585 RESID 337 (I): CA 64.660 64.660 65.343 -0.683 RESID 337 (I): CB 38.682 38.682 37.956 0.725 RESID 337 (I): H 8.384 8.384 8.084 0.300 RESID 338 (D): N 121.683 121.683 119.681 2.002 RESID 338 (D): HA 4.446 4.446 4.497 -0.051 RESID 338 (D): C 178.176 178.176 177.732 0.444 RESID 338 (D): CA 57.438 57.438 56.954 0.484 RESID 338 (D): CB 40.648 40.648 40.498 0.150 RESID 338 (D): H 9.059 9.059 8.442 0.617 RESID 339 (S): N 110.406 110.406 111.362 -0.956 RESID 339 (S): HA 4.584 4.584 4.862 -0.278 RESID 339 (S): C 174.949 174.949 175.355 -0.406 RESID 339 (S): CA 58.648 58.648 57.515 1.133 RESID 339 (S): CB 65.489 65.489 63.388 2.101 RESID 339 (S): H 7.755 7.755 7.838 -0.083 RESID 340 (G): N 110.203 110.203 110.883 -0.680 RESID 340 (G): C 173.630 173.630 175.120 -1.490 RESID 340 (G): CA 45.450 45.450 46.637 -1.187 RESID 340 (G): H 7.728 7.728 7.608 0.120 RESID 341 (L): N 122.062 122.062 118.270 3.792 RESID 341 (L): HA 4.115 4.115 4.471 -0.356 RESID 341 (L): C 176.398 176.398 176.562 -0.164 RESID 341 (L): CA 57.189 57.189 56.799 0.390 RESID 341 (L): CB 43.075 43.075 43.314 -0.239 RESID 341 (L): H 8.034 8.034 7.923 0.111 RESID 342 (W): N 116.259 116.259 119.738 -3.479 RESID 342 (W): HA 4.964 4.964 4.657 0.307 RESID 342 (W): C 173.573 173.573 174.383 -0.810 RESID 342 (W): CA 55.522 55.522 56.520 -0.998 RESID 342 (W): CB 32.786 32.786 32.834 -0.048 RESID 342 (W): H 7.433 7.433 7.415 0.018 RESID 343 (V): N 126.451 126.451 124.544 1.907 RESID 343 (V): HA 4.218 4.218 4.329 -0.111 RESID 343 (V): H 7.896 7.896 7.999 -0.103 RESID 345 (N): HA 4.646 4.646 4.513 0.133 RESID 345 (N): CA 53.794 53.794 53.610 0.184 RESID 345 (N): CB 38.725 38.725 37.663 1.062 RESID 348 (A): N 124.716 124.716 120.364 4.352 RESID 348 (A): HA 4.320 4.320 4.310 0.010 RESID 348 (A): C 178.059 178.059 176.034 2.025 RESID 348 (A): CA 52.867 52.867 52.529 0.338 RESID 348 (A): CB 19.128 19.128 19.195 -0.067 RESID 348 (A): H 8.637 8.637 7.773 0.864 RESID 349 (S): N 114.746 114.746 113.553 1.193 RESID 349 (S): HA 4.426 4.426 4.167 0.259 RESID 349 (S): C 174.628 174.628 172.751 1.877 RESID 349 (S): CA 58.569 58.569 58.830 -0.261 RESID 349 (S): CB 63.827 63.827 63.028 0.799 RESID 349 (S): H 8.229 8.229 8.033 0.196 RESID 350 (E): N 122.713 122.713 122.295 0.418 RESID 350 (E): HA 4.314 4.314 4.441 -0.127 RESID 350 (E): C 176.101 176.101 176.136 -0.035 RESID 350 (E): CA 56.415 56.415 56.544 -0.129 RESID 350 (E): CB 30.314 30.314 31.488 -1.174 RESID 350 (E): H 8.308 8.308 8.217 0.091 RESID 351 (A): N 125.143 125.143 127.518 -2.375 RESID 351 (A): HA 4.303 4.303 3.956 0.347 RESID 351 (A): C 177.536 177.536 176.622 0.914 RESID 351 (A): CA 52.389 52.389 53.463 -1.074 RESID 351 (A): CB 19.258 19.258 18.280 0.978 RESID 351 (A): H 8.217 8.217 8.745 -0.528 RESID 352 (K): N 121.415 121.415 119.958 1.457 RESID 352 (K): HA 4.339 4.339 3.911 0.428 RESID 352 (K): C 176.588 176.588 175.114 1.474 RESID 352 (K): CA 56.052 56.052 57.053 -1.001 RESID 352 (K): CB 33.241 33.241 31.829 1.412 RESID 352 (K): H 8.322 8.322 8.301 0.021 RESID 353 (E): N 122.517 122.517 121.659 0.858 RESID 353 (E): HA 4.277 4.277 4.285 -0.008 RESID 353 (E): C 177.075 177.075 175.877 1.198 RESID 353 (E): CA 56.934 56.934 55.984 0.950 RESID 353 (E): CB 30.224 30.224 29.341 0.883 RESID 353 (E): H 8.489 8.489 8.462 0.027 RESID 354 (G): N 110.658 110.658 109.719 0.939 RESID 354 (G): C 174.220 174.220 174.271 -0.051 RESID 354 (G): CA 45.345 45.345 45.011 0.334 RESID 354 (G): H 8.515 8.515 7.926 0.589 RESID 355 (E): N 120.448 120.448 121.259 -0.811 RESID 355 (E): HA 4.324 4.324 4.560 -0.236 RESID 355 (E): C 176.604 176.604 175.190 1.414 RESID 355 (E): CA 56.393 56.393 56.385 0.008 RESID 355 (E): CB 30.469 30.469 29.798 0.671 RESID 355 (E): H 8.181 8.181 8.335 -0.154 RESID 356 (E): N 122.099 122.099 120.298 1.801 RESID 356 (E): HA 4.274 4.274 4.446 -0.172 RESID 356 (E): C 176.172 176.172 174.964 1.208 RESID 356 (E): CA 56.549 56.549 56.012 0.537 RESID 356 (E): CB 30.260 30.260 31.593 -1.333 RESID 356 (E): H 8.526 8.526 8.125 0.401 RESID 357 (A): N 125.548 125.548 123.276 2.272 RESID 357 (A): HA 4.370 4.370 4.131 0.239 RESID 357 (A): C 177.938 177.938 176.025 1.913 RESID 357 (A): CA 52.506 52.506 52.344 0.162 RESID 357 (A): CB 19.585 19.585 19.143 0.442 RESID 357 (A): H 8.345 8.345 8.569 -0.224 RESID 358 (G): N 108.542 108.542 108.010 0.532 RESID 358 (G): CA 44.729 44.729 44.426 0.303 RESID 358 (G): H 8.262 8.262 7.992 0.270 RESID 359 (P): HA 4.438 4.438 4.424 0.014 RESID 359 (P): C 177.625 177.625 176.555 1.070 RESID 359 (P): CA 63.793 63.793 63.666 0.127 RESID 359 (P): CB 32.217 32.217 32.343 -0.126 RESID 360 (G): N 109.322 109.322 108.308 1.014 RESID 360 (G): C 173.455 173.455 172.964 0.491 RESID 360 (G): CA 44.893 44.893 44.626 0.268 RESID 360 (G): H 8.422 8.422 8.115 0.307 RESID 361 (D): N 121.888 121.888 122.445 -0.557 RESID 361 (D): H 8.132 8.132 8.432 -0.300 RESID 362 (P): HA 4.399 4.399 4.343 0.056 RESID 362 (P): C 177.280 177.280 177.250 0.030 RESID 362 (P): CA 63.756 63.756 64.447 -0.691 RESID 362 (P): CB 32.219 32.219 32.646 -0.427 RESID 363 (L): N 120.709 120.709 114.371 6.338 RESID 363 (L): HA 4.284 4.284 4.356 -0.072 RESID 363 (L): C 177.647 177.647 175.218 2.429 RESID 363 (L): CA 55.500 55.500 54.950 0.549 RESID 363 (L): CB 41.776 41.776 41.935 -0.159 RESID 363 (L): H 8.370 8.370 7.636 0.734 RESID 364 (L): N 121.784 121.784 122.542 -0.758 RESID 364 (L): HA 4.340 4.340 4.223 0.117 RESID 364 (L): C 177.360 177.360 177.135 0.225 RESID 364 (L): CA 55.198 55.198 55.908 -0.710 RESID 364 (L): CB 42.367 42.367 40.210 2.157 RESID 364 (L): H 7.903 7.903 8.167 -0.264 RESID 365 (E): N 121.066 121.066 126.624 -5.558 RESID 365 (E): HA 4.270 4.270 4.396 -0.126 RESID 365 (E): C 175.954 175.954 176.128 -0.174 RESID 365 (E): CA 56.486 56.486 56.337 0.149 RESID 365 (E): CB 30.425 30.425 31.440 -1.015 RESID 365 (E): H 8.104 8.104 8.577 -0.473 RESID 366 (A): N 124.942 124.942 121.486 3.456 RESID 366 (A): HA 4.328 4.328 4.419 -0.091 RESID 366 (A): C 177.335 177.335 176.003 1.332 RESID 366 (A): CA 52.361 52.361 52.092 0.269 RESID 366 (A): CB 19.323 19.323 19.277 0.046 RESID 366 (A): H 8.155 8.155 8.148 0.007 RESID 367 (V): N 120.970 120.970 119.005 1.965 RESID 367 (V): HA 4.379 4.379 3.946 0.433 RESID 367 (V): CA 59.851 59.851 61.603 -1.752 RESID 367 (V): H 8.016 8.016 8.367 -0.351 RESID 368 (P): HA 4.365 4.365 4.640 -0.275 RESID 368 (P): C 176.737 176.737 177.197 -0.460 RESID 368 (P): CA 63.297 63.297 62.508 0.789 RESID 368 (P): CB 32.241 32.241 32.493 -0.252 RESID 369 (K): N 122.406 122.406 119.840 2.566 RESID 369 (K): HA 4.415 4.415 4.029 0.386 RESID 369 (K): C 177.024 177.024 176.424 0.600 RESID 369 (K): CA 56.111 56.111 57.689 -1.578 RESID 369 (K): CB 33.187 33.187 31.834 1.353 RESID 369 (K): H 8.469 8.469 8.477 -0.008 RESID 370 (T): N 115.455 115.455 112.784 2.671 RESID 370 (T): HA 4.389 4.389 4.049 0.340 RESID 370 (T): C 175.159 175.159 174.488 0.671 RESID 370 (T): CA 61.871 61.871 62.828 -0.957 RESID 370 (T): CB 70.171 70.171 68.445 1.725 RESID 370 (T): H 8.358 8.358 8.303 0.055 RESID 371 (G): N 111.361 111.361 109.018 2.343 RESID 371 (G): C 173.914 173.914 173.555 0.359 RESID 371 (G): CA 45.398 45.398 45.991 -0.593 RESID 371 (G): H 8.543 8.543 8.900 -0.357 RESID 372 (D): N 120.708 120.708 119.262 1.446 RESID 372 (D): HA 4.630 4.630 4.676 -0.046 RESID 372 (D): C 176.463 176.463 175.678 0.785 RESID 372 (D): CA 54.334 54.334 54.551 -0.217 RESID 372 (D): CB 41.165 41.165 42.075 -0.909 RESID 372 (D): H 8.270 8.270 7.999 0.271 RESID 373 (E): N 121.392 121.392 121.251 0.141 RESID 373 (E): HA 4.251 4.251 4.211 0.040 RESID 373 (E): C 176.596 176.596 176.674 -0.078 RESID 373 (E): CA 57.102 57.102 57.223 -0.121 RESID 373 (E): CB 29.934 29.934 30.298 -0.364 RESID 373 (E): H 8.517 8.517 8.482 0.035 RESID 374 (K): N 121.569 121.569 117.597 3.972 RESID 374 (K): HA 4.285 4.285 4.402 -0.117 RESID 374 (K): C 176.229 176.229 174.897 1.332 RESID 374 (K): CA 56.391 56.391 56.451 -0.060 RESID 374 (K): CB 33.069 33.069 33.601 -0.532 RESID 374 (K): H 8.286 8.286 7.671 0.615 RESID 375 (D): N 121.544 121.544 122.384 -0.840 RESID 375 (D): HA 4.629 4.629 4.554 0.075 RESID 375 (D): C 176.127 176.127 176.401 -0.274 RESID 375 (D): CA 54.434 54.434 54.192 0.242 RESID 375 (D): CB 40.918 40.918 41.069 -0.152 RESID 375 (D): H 8.308 8.308 8.529 -0.221 RESID 376 (V): N 119.657 119.657 118.230 1.427 RESID 376 (V): HA 4.029 4.029 3.816 0.213 RESID 376 (V): C 176.114 176.114 175.094 1.020 RESID 376 (V): CA 61.988 61.988 63.066 -1.078 RESID 376 (V): CB 32.737 32.737 31.959 0.778 RESID 376 (V): H 8.015 8.015 7.720 0.295 RESID 377 (S): N 120.254 120.254 117.067 3.187 RESID 377 (S): HA 4.515 4.515 4.488 0.027 RESID 377 (S): C 173.607 173.607 172.768 0.839 RESID 377 (S): CA 58.450 58.450 57.956 0.494 RESID 377 (S): CB 63.987 63.987 63.987 0.000 RESID 377 (S): H 8.416 8.416 8.229 0.187 N HA C CA CB H RESID 288 (G): -1.862 ----- ----- ----- ----- 0.064 RESID 289 (P): ----- 0.070 0.385 0.877 0.051 ----- RESID 290 (G): 0.080 ----- 0.111 0.380 ----- 0.364 RESID 291 (G): -0.352 ----- 0.153 0.168 ----- 0.183 RESID 292 (L): -4.231 -0.170 -0.834 -0.660 0.696 -0.773 RESID 293 (D): 1.018 0.018 ----- -1.299 -0.053 0.063 RESID 294 (P): ----- -0.250 -0.370 -0.505 -0.426 ----- RESID 295 (V): 2.589 -0.117 -0.605 0.232 -0.172 0.156 RESID 296 (E): 0.337 0.018 1.751 -0.758 0.008 -1.374 RESID 297 (V): -1.098 -0.280 1.194 0.851 -0.260 0.677 RESID 298 (Y): 1.920 -0.360 -0.233 0.242 -0.504 0.356 RESID 299 (E): 0.537 -0.454 -0.498 0.230 -0.267 0.017 RESID 300 (S): -0.844 -0.032 0.522 0.512 1.328 0.060 RESID 301 (L): 2.707 -0.459 ----- 1.719 -1.457 0.193 RESID 302 (P): ----- -0.087 0.902 0.309 -0.390 ----- RESID 303 (E): 4.342 0.031 -1.130 0.045 0.733 0.121 RESID 304 (E): -2.417 -0.066 0.206 0.826 0.091 0.757 RESID 305 (L): -5.452 0.647 0.035 -0.106 1.767 -0.444 RESID 306 (Q): 2.798 0.188 -0.142 1.146 -0.349 -0.025 RESID 307 (K): -4.691 0.118 0.369 -0.600 0.112 -0.219 RESID 308 (C): -4.211 -0.029 0.099 -0.064 1.081 -0.533 RESID 309 (F): 0.421 0.040 -0.813 2.791 0.862 -0.598 RESID 310 (D): 2.106 -0.181 0.246 -0.255 -0.603 0.499 RESID 311 (V): -2.187 0.085 0.209 -0.306 0.734 -0.178 RESID 312 (K): 3.316 -0.507 -1.500 -0.496 -0.326 0.048 RESID 313 (D): -2.391 -0.092 -0.570 0.653 2.704 -0.499 RESID 314 (V): 3.461 -0.133 0.129 -1.433 0.085 0.995 RESID 315 (Q): 4.280 0.050 -0.056 0.066 0.005 -0.097 RESID 316 (M): 2.711 -0.274 0.722 1.782 1.396 0.542 RESID 317 (L): -0.023 0.244 -1.329 0.588 0.214 0.291 RESID 318 (Q): 0.608 -0.105 0.762 0.744 0.900 -0.307 RESID 319 (D): 1.507 -0.108 0.884 0.302 0.120 0.525 RESID 320 (A): 1.042 -0.029 1.918 0.432 0.080 0.744 RESID 321 (I): 0.547 0.020 1.664 -0.818 -0.584 1.075 RESID 322 (S): 2.660 0.078 -0.868 0.378 -0.320 -0.063 RESID 323 (K): 2.083 0.089 -0.717 -0.378 0.329 -0.520 RESID 324 (M): -1.465 -0.038 -0.122 -0.402 2.894 -0.341 RESID 325 (D): 4.152 ----- ----- ----- 0.930 0.485 RESID 326 (P): ----- 0.016 0.763 -0.248 0.341 ----- RESID 327 (T): 1.113 -0.050 0.404 -0.918 -0.135 0.176 RESID 328 (D): 3.309 0.217 -0.130 -0.154 0.415 -0.652 RESID 329 (A): -1.606 0.029 0.299 0.713 0.895 0.835 RESID 330 (K): -2.763 0.035 0.046 0.124 0.047 -0.029 RESID 331 (Y): -0.621 0.091 -0.060 -0.455 0.071 -0.163 RESID 332 (H): -0.519 0.318 1.271 1.348 1.820 0.599 RESID 333 (M): 0.345 0.149 0.082 0.672 -0.100 0.595 RESID 334 (Q): 0.699 -0.134 -0.524 -0.169 -0.155 0.076 RESID 335 (R): -1.457 -0.118 1.597 1.452 0.637 -0.553 RESID 336 (C): 2.044 -0.393 -1.055 2.407 0.264 0.569 RESID 337 (I): 1.315 0.384 1.585 -0.683 0.725 0.300 RESID 338 (D): 2.002 -0.051 0.444 0.484 0.150 0.617 RESID 339 (S): -0.956 -0.278 -0.406 1.133 2.101 -0.083 RESID 340 (G): -0.680 ----- -1.490 -1.187 ----- 0.120 RESID 341 (L): 3.792 -0.356 -0.164 0.390 -0.239 0.111 RESID 342 (W): -3.479 0.307 -0.810 -0.998 -0.048 0.018 RESID 343 (V): 1.907 -0.111 ----- ----- ----- -0.103 RESID 345 (N): ----- 0.133 ----- 0.184 1.062 ----- RESID 348 (A): 4.352 0.010 2.025 0.338 -0.067 0.864 RESID 349 (S): 1.193 0.259 1.877 -0.261 0.799 0.196 RESID 350 (E): 0.418 -0.127 -0.035 -0.129 -1.174 0.091 RESID 351 (A): -2.375 0.347 0.914 -1.074 0.978 -0.528 RESID 352 (K): 1.457 0.428 1.474 -1.001 1.412 0.021 RESID 353 (E): 0.858 -0.008 1.198 0.950 0.883 0.027 RESID 354 (G): 0.939 ----- -0.051 0.334 ----- 0.589 RESID 355 (E): -0.811 -0.236 1.414 0.008 0.671 -0.154 RESID 356 (E): 1.801 -0.172 1.208 0.537 -1.333 0.401 RESID 357 (A): 2.272 0.239 1.913 0.162 0.442 -0.224 RESID 358 (G): 0.532 ----- ----- 0.303 ----- 0.270 RESID 359 (P): ----- 0.014 1.070 0.127 -0.126 ----- RESID 360 (G): 1.014 ----- 0.491 0.268 ----- 0.307 RESID 361 (D): -0.557 ----- ----- ----- ----- -0.300 RESID 362 (P): ----- 0.056 0.030 -0.691 -0.427 ----- RESID 363 (L): 6.338 -0.072 2.429 0.549 -0.159 0.734 RESID 364 (L): -0.758 0.117 0.225 -0.710 2.157 -0.264 RESID 365 (E): -5.558 -0.126 -0.174 0.149 -1.015 -0.473 RESID 366 (A): 3.456 -0.091 1.332 0.269 0.046 0.007 RESID 367 (V): 1.965 0.433 ----- -1.752 ----- -0.351 RESID 368 (P): ----- -0.275 -0.460 0.789 -0.252 ----- RESID 369 (K): 2.566 0.386 0.600 -1.578 1.353 -0.008 RESID 370 (T): 2.671 0.340 0.671 -0.957 1.725 0.055 RESID 371 (G): 2.343 ----- 0.359 -0.593 ----- -0.357 RESID 372 (D): 1.446 -0.046 0.785 -0.217 -0.909 0.271 RESID 373 (E): 0.141 0.040 -0.078 -0.121 -0.364 0.035 RESID 374 (K): 3.972 -0.117 1.332 -0.060 -0.532 0.615 RESID 375 (D): -0.840 0.075 -0.274 0.242 -0.152 -0.221 RESID 376 (V): 1.427 0.213 1.020 -1.078 0.778 0.295 RESID 377 (S): 3.187 0.027 0.839 0.494 0.000 0.187 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 79 Average Difference: -0.657 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 94 Average Difference: -0.012 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 79 Average Difference: -0.341 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 84 Average Difference: -0.072 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 77 Average Difference: -0.310 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 79 Average Difference: -0.086 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.486 0.060 RESID 287 (M): C 176.456 176.456 174.631 1.825 RESID 287 (M): CA 55.062 55.062 55.557 -0.495 RESID 287 (M): CB 33.474 33.474 34.332 -0.858 RESID 288 (G): N 109.239 109.239 111.090 -1.851 RESID 288 (G): H 8.314 8.314 8.609 -0.295 RESID 289 (P): HA 4.436 4.436 4.575 -0.139 RESID 289 (P): C 177.731 177.731 176.925 0.806 RESID 289 (P): CA 64.156 64.156 62.536 1.620 RESID 289 (P): CB 31.993 31.993 32.621 -0.628 RESID 290 (G): N 108.144 108.144 106.674 1.470 RESID 290 (G): C 174.892 174.892 174.999 -0.107 RESID 290 (G): CA 45.065 45.065 44.427 0.638 RESID 290 (G): H 8.583 8.583 8.386 0.197 RESID 291 (G): N 107.784 107.784 108.131 -0.347 RESID 291 (G): C 173.451 173.451 173.622 -0.171 RESID 291 (G): CA 45.477 45.477 44.950 0.527 RESID 291 (G): H 8.090 8.090 8.329 -0.239 RESID 292 (L): N 119.139 119.139 123.013 -3.874 RESID 292 (L): HA 4.518 4.518 4.663 -0.145 RESID 292 (L): C 175.298 175.298 176.007 -0.709 RESID 292 (L): CA 53.589 53.589 53.881 -0.292 RESID 292 (L): CB 44.648 44.648 43.344 1.304 RESID 292 (L): H 7.330 7.330 7.992 -0.662 RESID 293 (D): N 124.712 124.712 125.248 -0.536 RESID 293 (D): HA 5.052 5.052 5.042 0.010 RESID 293 (D): CA 51.068 51.068 52.468 -1.400 RESID 293 (D): CB 42.859 42.859 42.419 0.440 RESID 293 (D): H 8.783 8.783 8.407 0.376 RESID 294 (P): HA 4.224 4.224 4.347 -0.123 RESID 294 (P): C 178.508 178.508 178.962 -0.454 RESID 294 (P): CA 65.058 65.058 65.366 -0.308 RESID 294 (P): CB 31.792 31.792 32.055 -0.263 RESID 295 (V): N 121.762 121.762 119.687 2.075 RESID 295 (V): HA 3.711 3.711 3.864 -0.153 RESID 295 (V): C 177.860 177.860 178.094 -0.234 RESID 295 (V): CA 66.648 66.648 65.551 1.097 RESID 295 (V): CB 31.221 31.221 31.613 -0.392 RESID 295 (V): H 8.215 8.215 7.958 0.257 RESID 296 (E): N 120.347 120.347 118.968 1.379 RESID 296 (E): HA 4.063 4.063 4.025 0.038 RESID 296 (E): C 180.463 180.463 178.715 1.748 RESID 296 (E): CA 58.987 58.987 59.858 -0.871 RESID 296 (E): CB 29.507 29.507 29.510 -0.003 RESID 296 (E): H 7.195 7.195 8.555 -1.360 RESID 297 (V): N 118.204 118.204 118.469 -0.265 RESID 297 (V): HA 3.531 3.531 3.810 -0.279 RESID 297 (V): C 179.235 179.235 177.501 1.734 RESID 297 (V): CA 66.709 66.709 65.246 1.463 RESID 297 (V): CB 31.356 31.356 31.632 -0.276 RESID 297 (V): H 8.286 8.286 7.543 0.743 RESID 298 (Y): N 122.586 122.586 118.466 4.120 RESID 298 (Y): HA 3.762 3.762 4.138 -0.376 RESID 298 (Y): C 177.844 177.844 178.357 -0.513 RESID 298 (Y): CA 62.198 62.198 61.144 1.054 RESID 298 (Y): CB 38.322 38.322 38.907 -0.585 RESID 298 (Y): H 8.623 8.623 7.975 0.648 RESID 299 (E): N 116.485 116.485 115.755 0.730 RESID 299 (E): HA 3.785 3.785 4.289 -0.504 RESID 299 (E): C 176.636 176.636 177.228 -0.592 RESID 299 (E): CA 58.718 58.718 58.563 0.155 RESID 299 (E): CB 29.580 29.580 29.784 -0.204 RESID 299 (E): H 8.292 8.292 8.282 0.010 RESID 300 (S): N 113.046 113.046 113.404 -0.358 RESID 300 (S): HA 4.549 4.549 4.478 0.071 RESID 300 (S): C 173.963 173.963 173.769 0.194 RESID 300 (S): CA 58.502 58.502 58.636 -0.134 RESID 300 (S): CB 64.845 64.845 63.544 1.301 RESID 300 (S): H 7.728 7.728 7.728 -0.000 RESID 301 (L): N 124.535 124.535 123.378 1.157 RESID 301 (L): HA 4.138 4.138 4.774 -0.636 RESID 301 (L): CA 53.047 53.047 51.556 1.491 RESID 301 (L): CB 41.865 41.865 43.318 -1.453 RESID 301 (L): H 7.326 7.326 7.341 -0.015 RESID 302 (P): HA 4.415 4.415 4.606 -0.191 RESID 302 (P): C 178.093 178.093 177.555 0.538 RESID 302 (P): CA 62.171 62.171 62.085 0.086 RESID 302 (P): CB 32.242 32.242 32.662 -0.420 RESID 303 (E): N 126.240 126.240 121.605 4.635 RESID 303 (E): HA 3.871 3.871 3.889 -0.018 RESID 303 (E): C 177.628 177.628 178.656 -1.028 RESID 303 (E): CA 60.070 60.070 61.108 -1.038 RESID 303 (E): CB 29.615 29.615 29.306 0.309 RESID 303 (E): H 9.001 9.001 8.880 0.121 RESID 304 (E): N 116.356 116.356 117.923 -1.567 RESID 304 (E): HA 3.942 3.942 3.974 -0.032 RESID 304 (E): C 178.946 178.946 178.615 0.331 RESID 304 (E): CA 59.812 59.812 59.245 0.567 RESID 304 (E): CB 29.161 29.161 28.735 0.426 RESID 304 (E): H 9.375 9.375 8.743 0.632 RESID 305 (L): N 115.292 115.292 121.165 -5.873 RESID 305 (L): HA 4.272 4.272 3.842 0.430 RESID 305 (L): C 178.593 178.593 179.051 -0.458 RESID 305 (L): CA 57.030 57.030 57.262 -0.232 RESID 305 (L): CB 42.471 42.471 41.111 1.360 RESID 305 (L): H 7.164 7.164 7.740 -0.576 RESID 306 (Q): N 119.809 119.809 117.889 1.920 RESID 306 (Q): HA 3.668 3.668 3.767 -0.099 RESID 306 (Q): C 178.274 178.274 178.709 -0.435 RESID 306 (Q): CA 60.371 60.371 59.584 0.787 RESID 306 (Q): CB 28.158 28.158 28.830 -0.672 RESID 306 (Q): H 7.994 7.994 8.453 -0.459 RESID 307 (K): N 114.630 114.630 118.834 -4.204 RESID 307 (K): HA 4.195 4.195 4.142 0.053 RESID 307 (K): C 178.946 178.946 178.531 0.415 RESID 307 (K): CA 58.932 58.932 59.375 -0.443 RESID 307 (K): CB 32.208 32.208 31.905 0.303 RESID 307 (K): H 7.858 7.858 8.275 -0.417 RESID 308 (C): N 115.186 115.186 119.674 -4.488 RESID 308 (C): HA 4.211 4.211 4.088 0.123 RESID 308 (C): C 177.040 177.040 176.276 0.764 RESID 308 (C): CA 62.139 62.139 63.077 -0.938 RESID 308 (C): CB 27.478 27.478 27.356 0.122 RESID 308 (C): H 7.178 7.178 7.596 -0.418 RESID 309 (F): N 118.312 118.312 118.092 0.220 RESID 309 (F): HA 4.138 4.138 4.277 -0.139 RESID 309 (F): C 178.096 178.096 178.386 -0.290 RESID 309 (F): CA 61.808 61.808 61.145 0.663 RESID 309 (F): CB 38.406 38.406 38.594 -0.188 RESID 309 (F): H 7.712 7.712 7.963 -0.251 RESID 310 (D): N 121.804 121.804 120.607 1.197 RESID 310 (D): HA 4.430 4.430 4.545 -0.115 RESID 310 (D): C 177.822 177.822 177.822 0.000 RESID 310 (D): CA 57.319 57.319 57.549 -0.230 RESID 310 (D): CB 40.507 40.507 41.107 -0.600 RESID 310 (D): H 8.468 8.468 8.001 0.467 RESID 311 (V): N 110.647 110.647 113.150 -2.503 RESID 311 (V): HA 4.323 4.323 4.280 0.043 RESID 311 (V): C 175.273 175.273 175.250 0.023 RESID 311 (V): CA 61.382 61.382 61.787 -0.405 RESID 311 (V): CB 32.135 32.135 31.350 0.785 RESID 311 (V): H 7.298 7.298 7.519 -0.221 RESID 312 (K): N 119.155 119.155 116.710 2.445 RESID 312 (K): HA 3.718 3.718 4.071 -0.353 RESID 312 (K): C 174.686 174.686 175.741 -1.055 RESID 312 (K): CA 57.173 57.173 57.648 -0.475 RESID 312 (K): CB 29.674 29.674 29.741 -0.067 RESID 312 (K): H 7.774 7.774 7.712 0.062 RESID 313 (D): N 118.801 118.801 119.975 -1.174 RESID 313 (D): HA 4.965 4.965 4.831 0.134 RESID 313 (D): C 176.401 176.401 176.434 -0.033 RESID 313 (D): CA 53.037 53.037 52.476 0.561 RESID 313 (D): CB 43.255 43.255 40.214 3.041 RESID 313 (D): H 7.352 7.352 7.572 -0.220 RESID 314 (V): N 124.253 124.253 124.901 -0.648 RESID 314 (V): HA 3.762 3.762 3.620 0.142 RESID 314 (V): C 177.537 177.537 177.475 0.062 RESID 314 (V): CA 65.129 65.129 66.181 -1.052 RESID 314 (V): CB 31.749 31.749 32.211 -0.462 RESID 314 (V): H 8.594 8.594 7.725 0.869 RESID 315 (Q): N 122.826 122.826 118.170 4.656 RESID 315 (Q): HA 4.071 4.071 3.976 0.095 RESID 315 (Q): C 178.413 178.413 178.696 -0.283 RESID 315 (Q): CA 58.831 58.831 58.805 0.026 RESID 315 (Q): CB 28.023 28.023 28.258 -0.235 RESID 315 (Q): H 8.210 8.210 8.156 0.054 RESID 316 (M): N 120.940 120.940 118.957 1.983 RESID 316 (M): HA 4.038 4.038 4.187 -0.149 RESID 316 (M): C 179.022 179.022 178.134 0.888 RESID 316 (M): CA 58.718 58.718 58.193 0.525 RESID 316 (M): CB 33.348 33.348 32.585 0.763 RESID 316 (M): H 8.177 8.177 8.289 -0.112 RESID 317 (L): N 120.571 120.571 121.329 -0.758 RESID 317 (L): HA 4.275 4.275 3.828 0.447 RESID 317 (L): C 177.453 177.453 178.687 -1.234 RESID 317 (L): CA 58.369 58.369 57.681 0.688 RESID 317 (L): CB 41.908 41.908 41.439 0.469 RESID 317 (L): H 7.605 7.605 7.515 0.090 RESID 318 (Q): N 117.590 117.590 117.856 -0.266 RESID 318 (Q): HA 3.864 3.864 3.772 0.092 RESID 318 (Q): C 179.153 179.153 178.195 0.958 RESID 318 (Q): CA 59.006 59.006 59.280 -0.274 RESID 318 (Q): CB 28.267 28.267 28.175 0.091 RESID 318 (Q): H 7.978 7.978 8.190 -0.212 RESID 319 (D): N 120.422 120.422 119.664 0.758 RESID 319 (D): HA 4.332 4.332 4.389 -0.057 RESID 319 (D): C 178.540 178.540 177.759 0.781 RESID 319 (D): CA 57.313 57.313 57.498 -0.185 RESID 319 (D): CB 40.661 40.661 40.746 -0.085 RESID 319 (D): H 8.171 8.171 7.600 0.571 RESID 320 (A): N 123.057 123.057 122.066 0.991 RESID 320 (A): HA 4.013 4.013 4.068 -0.055 RESID 320 (A): C 181.582 181.582 179.963 1.619 RESID 320 (A): CA 55.366 55.366 54.818 0.548 RESID 320 (A): CB 18.527 18.527 18.400 0.127 RESID 320 (A): H 8.243 8.243 7.274 0.969 RESID 321 (I): N 118.131 118.131 117.526 0.605 RESID 321 (I): HA 3.819 3.819 3.762 0.057 RESID 321 (I): C 178.972 178.972 177.245 1.727 RESID 321 (I): CA 64.051 64.051 64.683 -0.631 RESID 321 (I): CB 37.500 37.500 38.106 -0.606 RESID 321 (I): H 8.543 8.543 7.409 1.134 RESID 322 (S): N 115.590 115.590 113.287 2.303 RESID 322 (S): HA 4.311 4.311 4.274 0.037 RESID 322 (S): C 174.802 174.802 175.716 -0.914 RESID 322 (S): CA 61.156 61.156 60.926 0.230 RESID 322 (S): CB 63.299 63.299 63.537 -0.238 RESID 322 (S): H 7.869 7.869 8.137 -0.268 RESID 323 (K): N 119.262 119.262 117.805 1.457 RESID 323 (K): HA 4.402 4.402 4.354 0.048 RESID 323 (K): C 176.687 176.687 177.380 -0.693 RESID 323 (K): CA 56.341 56.341 56.680 -0.339 RESID 323 (K): CB 33.405 33.405 32.724 0.681 RESID 323 (K): H 7.111 7.111 7.760 -0.649 RESID 324 (M): N 118.953 118.953 120.572 -1.619 RESID 324 (M): HA 4.430 4.430 4.404 0.026 RESID 324 (M): C 175.908 175.908 176.280 -0.372 RESID 324 (M): CA 55.476 55.476 55.823 -0.347 RESID 324 (M): CB 35.709 35.709 32.799 2.910 RESID 324 (M): H 7.363 7.363 7.638 -0.275 RESID 325 (D): N 124.530 124.530 120.517 4.013 RESID 325 (D): CB 42.242 42.242 41.055 1.187 RESID 325 (D): H 8.985 8.985 8.509 0.476 RESID 326 (P): HA 4.382 4.382 4.322 0.060 RESID 326 (P): C 179.207 179.207 178.454 0.753 RESID 326 (P): CA 65.516 65.516 65.479 0.037 RESID 326 (P): CB 32.456 32.456 32.191 0.265 RESID 327 (T): N 115.440 115.440 114.463 0.977 RESID 327 (T): HA 3.997 3.997 4.065 -0.068 RESID 327 (T): C 176.843 176.843 176.482 0.361 RESID 327 (T): CA 66.473 66.473 66.944 -0.471 RESID 327 (T): CB 68.070 68.070 68.394 -0.325 RESID 327 (T): H 8.450 8.450 8.336 0.114 RESID 328 (D): N 124.544 124.544 121.674 2.870 RESID 328 (D): HA 4.526 4.526 4.570 -0.044 RESID 328 (D): C 177.647 177.647 178.082 -0.435 RESID 328 (D): CA 57.149 57.149 57.226 -0.077 RESID 328 (D): CB 40.920 40.920 40.839 0.081 RESID 328 (D): H 7.756 7.756 8.369 -0.613 RESID 329 (A): N 121.237 121.237 122.970 -1.733 RESID 329 (A): HA 4.095 4.095 4.062 0.033 RESID 329 (A): C 179.243 179.243 178.955 0.288 RESID 329 (A): CA 55.933 55.933 55.199 0.734 RESID 329 (A): CB 19.428 19.428 18.578 0.850 RESID 329 (A): H 8.715 8.715 7.909 0.806 RESID 330 (K): N 116.644 116.644 119.477 -2.833 RESID 330 (K): HA 4.002 4.002 4.007 -0.005 RESID 330 (K): C 178.390 178.390 178.500 -0.110 RESID 330 (K): CA 59.634 59.634 59.348 0.286 RESID 330 (K): CB 32.530 32.530 32.511 0.019 RESID 330 (K): H 7.876 7.876 7.851 0.025 RESID 331 (Y): N 119.783 119.783 120.132 -0.349 RESID 331 (Y): HA 4.172 4.172 4.124 0.048 RESID 331 (Y): C 177.952 177.952 177.504 0.448 RESID 331 (Y): CA 61.009 61.009 61.392 -0.383 RESID 331 (Y): CB 38.258 38.258 38.376 -0.118 RESID 331 (Y): H 7.557 7.557 7.869 -0.312 RESID 332 (H): N 116.793 116.793 119.237 -2.444 RESID 332 (H): HA 4.228 4.228 3.825 0.403 RESID 332 (H): C 179.155 179.155 177.500 1.655 RESID 332 (H): CA 59.991 59.991 59.169 0.823 RESID 332 (H): CB 31.214 31.214 30.259 0.955 RESID 332 (H): H 8.215 8.215 7.930 0.285 RESID 333 (M): N 118.382 118.382 118.076 0.306 RESID 333 (M): HA 4.415 4.415 3.991 0.424 RESID 333 (M): C 178.846 178.846 178.938 -0.092 RESID 333 (M): CA 58.202 58.202 57.870 0.332 RESID 333 (M): CB 31.228 31.228 31.629 -0.401 RESID 333 (M): H 8.967 8.967 8.311 0.656 RESID 334 (Q): N 118.773 118.773 117.720 1.053 RESID 334 (Q): HA 3.923 3.923 4.025 -0.102 RESID 334 (Q): C 178.366 178.366 178.846 -0.480 RESID 334 (Q): CA 58.777 58.777 59.039 -0.262 RESID 334 (Q): CB 27.854 27.854 28.232 -0.378 RESID 334 (Q): H 8.243 8.243 8.230 0.013 RESID 335 (R): N 118.007 118.007 119.145 -1.138 RESID 335 (R): HA 3.993 3.993 4.184 -0.191 RESID 335 (R): C 180.309 180.309 178.583 1.726 RESID 335 (R): CA 59.572 59.572 57.763 1.809 RESID 335 (R): CB 30.014 30.014 29.686 0.328 RESID 335 (R): H 7.171 7.171 7.837 -0.666 RESID 336 (C): N 120.801 120.801 117.986 2.815 RESID 336 (C): HA 3.986 3.986 4.311 -0.325 RESID 336 (C): C 176.477 176.477 177.142 -0.665 RESID 336 (C): CA 65.132 65.132 61.464 3.668 RESID 336 (C): CB 26.911 26.911 27.551 -0.640 RESID 336 (C): H 8.413 8.413 8.258 0.154 RESID 337 (I): N 122.594 122.594 122.069 0.525 RESID 337 (I): HA 4.245 4.245 3.838 0.407 RESID 337 (I): C 180.573 180.573 177.694 2.879 RESID 337 (I): CA 64.660 64.660 64.770 -0.110 RESID 337 (I): CB 38.682 38.682 38.191 0.491 RESID 337 (I): H 8.384 8.384 7.807 0.577 RESID 338 (D): N 121.683 121.683 118.232 3.451 RESID 338 (D): HA 4.446 4.446 4.489 -0.043 RESID 338 (D): C 178.176 178.176 177.851 0.325 RESID 338 (D): CA 57.438 57.438 56.772 0.666 RESID 338 (D): CB 40.648 40.648 40.676 -0.028 RESID 338 (D): H 9.059 9.059 7.858 1.201 RESID 339 (S): N 110.406 110.406 112.331 -1.925 RESID 339 (S): HA 4.584 4.584 4.670 -0.086 RESID 339 (S): C 174.949 174.949 175.696 -0.747 RESID 339 (S): CA 58.648 58.648 58.743 -0.095 RESID 339 (S): CB 65.489 65.489 64.326 1.163 RESID 339 (S): H 7.755 7.755 7.792 -0.037 RESID 340 (G): N 110.203 110.203 111.129 -0.926 RESID 340 (G): C 173.630 173.630 175.015 -1.385 RESID 340 (G): CA 45.450 45.450 46.410 -0.960 RESID 340 (G): H 7.728 7.728 7.863 -0.135 RESID 341 (L): N 122.062 122.062 119.037 3.025 RESID 341 (L): HA 4.115 4.115 4.214 -0.099 RESID 341 (L): C 176.398 176.398 176.762 -0.364 RESID 341 (L): CA 57.189 57.189 56.940 0.249 RESID 341 (L): CB 43.075 43.075 42.739 0.336 RESID 341 (L): H 8.034 8.034 7.710 0.324 RESID 342 (W): N 116.259 116.259 119.235 -2.976 RESID 342 (W): HA 4.964 4.964 4.880 0.084 RESID 342 (W): C 173.573 173.573 174.282 -0.709 RESID 342 (W): CA 55.522 55.522 56.609 -1.087 RESID 342 (W): CB 32.786 32.786 32.456 0.330 RESID 342 (W): H 7.433 7.433 7.357 0.076 RESID 343 (V): N 126.451 126.451 126.745 -0.294 RESID 343 (V): HA 4.218 4.218 4.114 0.104 RESID 343 (V): H 7.896 7.896 7.686 0.210 RESID 345 (N): HA 4.646 4.646 4.775 -0.129 RESID 345 (N): CA 53.794 53.794 53.210 0.584 RESID 345 (N): CB 38.725 38.725 38.306 0.419 RESID 348 (A): N 124.716 124.716 126.254 -1.538 RESID 348 (A): HA 4.320 4.320 4.344 -0.024 RESID 348 (A): C 178.059 178.059 176.449 1.610 RESID 348 (A): CA 52.867 52.867 52.838 0.029 RESID 348 (A): CB 19.128 19.128 17.698 1.430 RESID 348 (A): H 8.637 8.637 8.711 -0.074 RESID 349 (S): N 114.746 114.746 116.964 -2.218 RESID 349 (S): HA 4.426 4.426 4.526 -0.100 RESID 349 (S): C 174.628 174.628 174.023 0.605 RESID 349 (S): CA 58.569 58.569 59.071 -0.502 RESID 349 (S): CB 63.827 63.827 64.824 -0.997 RESID 349 (S): H 8.229 8.229 8.338 -0.109 RESID 350 (E): N 122.713 122.713 121.213 1.500 RESID 350 (E): HA 4.314 4.314 4.503 -0.189 RESID 350 (E): C 176.101 176.101 174.025 2.076 RESID 350 (E): CA 56.415 56.415 56.939 -0.524 RESID 350 (E): CB 30.314 30.314 31.710 -1.396 RESID 350 (E): H 8.308 8.308 8.298 0.010 RESID 351 (A): N 125.143 125.143 125.565 -0.422 RESID 351 (A): HA 4.303 4.303 4.451 -0.148 RESID 351 (A): C 177.536 177.536 175.945 1.591 RESID 351 (A): CA 52.389 52.389 51.719 0.670 RESID 351 (A): CB 19.258 19.258 20.838 -1.580 RESID 351 (A): H 8.217 8.217 8.089 0.128 RESID 352 (K): N 121.415 121.415 119.200 2.215 RESID 352 (K): HA 4.339 4.339 4.454 -0.115 RESID 352 (K): C 176.588 176.588 174.675 1.913 RESID 352 (K): CA 56.052 56.052 55.607 0.445 RESID 352 (K): CB 33.241 33.241 33.238 0.003 RESID 352 (K): H 8.322 8.322 8.291 0.031 RESID 353 (E): N 122.517 122.517 121.101 1.416 RESID 353 (E): HA 4.277 4.277 4.499 -0.222 RESID 353 (E): C 177.075 177.075 176.088 0.987 RESID 353 (E): CA 56.934 56.934 56.605 0.329 RESID 353 (E): CB 30.224 30.224 30.252 -0.027 RESID 353 (E): H 8.489 8.489 8.493 -0.004 RESID 354 (G): N 110.658 110.658 111.925 -1.267 RESID 354 (G): C 174.220 174.220 173.136 1.084 RESID 354 (G): CA 45.345 45.345 44.998 0.347 RESID 354 (G): H 8.515 8.515 8.450 0.065 RESID 355 (E): N 120.448 120.448 120.015 0.433 RESID 355 (E): HA 4.324 4.324 4.617 -0.293 RESID 355 (E): C 176.604 176.604 175.568 1.036 RESID 355 (E): CA 56.393 56.393 56.424 -0.031 RESID 355 (E): CB 30.469 30.469 30.783 -0.314 RESID 355 (E): H 8.181 8.181 8.526 -0.345 RESID 356 (E): N 122.099 122.099 125.702 -3.603 RESID 356 (E): HA 4.274 4.274 4.463 -0.189 RESID 356 (E): C 176.172 176.172 175.062 1.110 RESID 356 (E): CA 56.549 56.549 56.224 0.325 RESID 356 (E): CB 30.260 30.260 29.823 0.437 RESID 356 (E): H 8.526 8.526 8.746 -0.220 RESID 357 (A): N 125.548 125.548 123.883 1.665 RESID 357 (A): HA 4.370 4.370 4.704 -0.334 RESID 357 (A): C 177.938 177.938 176.972 0.966 RESID 357 (A): CA 52.506 52.506 52.081 0.425 RESID 357 (A): CB 19.585 19.585 19.785 -0.200 RESID 357 (A): H 8.345 8.345 8.105 0.240 RESID 358 (G): N 108.542 108.542 108.042 0.500 RESID 358 (G): CA 44.729 44.729 45.223 -0.494 RESID 358 (G): H 8.262 8.262 8.110 0.152 RESID 359 (P): HA 4.438 4.438 4.452 -0.014 RESID 359 (P): C 177.625 177.625 176.928 0.697 RESID 359 (P): CA 63.793 63.793 63.288 0.505 RESID 359 (P): CB 32.217 32.217 32.720 -0.503 RESID 360 (G): N 109.322 109.322 107.938 1.384 RESID 360 (G): C 173.455 173.455 172.338 1.117 RESID 360 (G): CA 44.893 44.893 44.646 0.247 RESID 360 (G): H 8.422 8.422 8.169 0.253 RESID 361 (D): N 121.888 121.888 122.511 -0.623 RESID 361 (D): H 8.132 8.132 8.555 -0.423 RESID 362 (P): HA 4.399 4.399 4.355 0.044 RESID 362 (P): C 177.280 177.280 176.909 0.371 RESID 362 (P): CA 63.756 63.756 63.159 0.597 RESID 362 (P): CB 32.219 32.219 32.200 0.019 RESID 363 (L): N 120.709 120.709 118.642 2.067 RESID 363 (L): HA 4.284 4.284 4.050 0.234 RESID 363 (L): C 177.647 177.647 177.257 0.390 RESID 363 (L): CA 55.500 55.500 54.729 0.771 RESID 363 (L): CB 41.776 41.776 41.501 0.275 RESID 363 (L): H 8.370 8.370 8.001 0.369 RESID 364 (L): N 121.784 121.784 120.483 1.301 RESID 364 (L): HA 4.340 4.340 4.127 0.213 RESID 364 (L): C 177.360 177.360 176.463 0.897 RESID 364 (L): CA 55.198 55.198 56.324 -1.126 RESID 364 (L): CB 42.367 42.367 41.627 0.740 RESID 364 (L): H 7.903 7.903 7.818 0.085 RESID 365 (E): N 121.066 121.066 118.756 2.310 RESID 365 (E): HA 4.270 4.270 4.092 0.178 RESID 365 (E): C 175.954 175.954 174.983 0.971 RESID 365 (E): CA 56.486 56.486 56.444 0.042 RESID 365 (E): CB 30.425 30.425 28.545 1.880 RESID 365 (E): H 8.104 8.104 8.350 -0.246 RESID 366 (A): N 124.942 124.942 124.291 0.651 RESID 366 (A): HA 4.328 4.328 4.572 -0.244 RESID 366 (A): C 177.335 177.335 175.853 1.482 RESID 366 (A): CA 52.361 52.361 51.914 0.446 RESID 366 (A): CB 19.323 19.323 20.534 -1.211 RESID 366 (A): H 8.155 8.155 8.136 0.019 RESID 367 (V): N 120.970 120.970 121.694 -0.724 RESID 367 (V): HA 4.379 4.379 4.288 0.091 RESID 367 (V): CA 59.851 59.851 60.360 -0.509 RESID 367 (V): H 8.016 8.016 8.309 -0.293 RESID 368 (P): HA 4.365 4.365 4.624 -0.259 RESID 368 (P): C 176.737 176.737 176.022 0.715 RESID 368 (P): CA 63.297 63.297 62.614 0.683 RESID 368 (P): CB 32.241 32.241 32.695 -0.454 RESID 369 (K): N 122.406 122.406 118.679 3.727 RESID 369 (K): HA 4.415 4.415 4.773 -0.358 RESID 369 (K): C 177.024 177.024 175.185 1.839 RESID 369 (K): CA 56.111 56.111 55.682 0.429 RESID 369 (K): CB 33.187 33.187 34.862 -1.675 RESID 369 (K): H 8.469 8.469 8.856 -0.387 RESID 370 (T): N 115.455 115.455 114.468 0.987 RESID 370 (T): HA 4.389 4.389 4.793 -0.404 RESID 370 (T): C 175.159 175.159 173.840 1.319 RESID 370 (T): CA 61.871 61.871 61.560 0.311 RESID 370 (T): CB 70.171 70.171 71.078 -0.907 RESID 370 (T): H 8.358 8.358 8.872 -0.514 RESID 371 (G): N 111.361 111.361 109.756 1.605 RESID 371 (G): C 173.914 173.914 172.211 1.703 RESID 371 (G): CA 45.398 45.398 44.414 0.984 RESID 371 (G): H 8.543 8.543 8.910 -0.367 RESID 372 (D): N 120.708 120.708 120.308 0.400 RESID 372 (D): HA 4.630 4.630 4.750 -0.120 RESID 372 (D): C 176.463 176.463 176.149 0.314 RESID 372 (D): CA 54.334 54.334 54.278 0.056 RESID 372 (D): CB 41.165 41.165 42.641 -1.476 RESID 372 (D): H 8.270 8.270 8.306 -0.036 RESID 373 (E): N 121.392 121.392 123.993 -2.601 RESID 373 (E): HA 4.251 4.251 4.166 0.085 RESID 373 (E): C 176.596 176.596 176.207 0.389 RESID 373 (E): CA 57.102 57.102 57.075 0.027 RESID 373 (E): CB 29.934 29.934 30.135 -0.201 RESID 373 (E): H 8.517 8.517 8.842 -0.325 RESID 374 (K): N 121.569 121.569 118.708 2.861 RESID 374 (K): HA 4.285 4.285 4.100 0.185 RESID 374 (K): C 176.229 176.229 175.795 0.434 RESID 374 (K): CA 56.391 56.391 56.822 -0.430 RESID 374 (K): CB 33.069 33.069 31.498 1.571 RESID 374 (K): H 8.286 8.286 8.261 0.025 RESID 375 (D): N 121.544 121.544 122.193 -0.649 RESID 375 (D): HA 4.629 4.629 4.685 -0.056 RESID 375 (D): C 176.127 176.127 175.285 0.842 RESID 375 (D): CA 54.434 54.434 54.413 0.021 RESID 375 (D): CB 40.918 40.918 41.100 -0.182 RESID 375 (D): H 8.308 8.308 8.559 -0.251 RESID 376 (V): N 119.657 119.657 120.043 -0.386 RESID 376 (V): HA 4.029 4.029 4.283 -0.254 RESID 376 (V): C 176.114 176.114 173.792 2.322 RESID 376 (V): CA 61.988 61.988 62.000 -0.012 RESID 376 (V): CB 32.737 32.737 33.617 -0.880 RESID 376 (V): H 8.015 8.015 7.508 0.507 RESID 377 (S): N 120.254 120.254 120.810 -0.556 RESID 377 (S): HA 4.515 4.515 4.983 -0.468 RESID 377 (S): C 173.607 173.607 173.921 -0.314 RESID 377 (S): CA 58.450 58.450 57.452 0.998 RESID 377 (S): CB 63.987 63.987 64.472 -0.485 RESID 377 (S): H 8.416 8.416 7.955 0.461 N HA C CA CB H RESID 288 (G): -1.851 ----- ----- ----- ----- -0.295 RESID 289 (P): ----- -0.139 0.806 1.620 -0.628 ----- RESID 290 (G): 1.470 ----- -0.107 0.638 ----- 0.197 RESID 291 (G): -0.347 ----- -0.171 0.527 ----- -0.239 RESID 292 (L): -3.874 -0.145 -0.709 -0.292 1.304 -0.662 RESID 293 (D): -0.536 0.010 ----- -1.400 0.440 0.376 RESID 294 (P): ----- -0.123 -0.454 -0.308 -0.263 ----- RESID 295 (V): 2.075 -0.153 -0.234 1.097 -0.392 0.257 RESID 296 (E): 1.379 0.038 1.748 -0.871 -0.003 -1.360 RESID 297 (V): -0.265 -0.279 1.734 1.463 -0.276 0.743 RESID 298 (Y): 4.120 -0.376 -0.513 1.054 -0.585 0.648 RESID 299 (E): 0.730 -0.504 -0.592 0.155 -0.204 0.010 RESID 300 (S): -0.358 0.071 0.194 -0.134 1.301 -0.000 RESID 301 (L): 1.157 -0.636 ----- 1.491 -1.453 -0.015 RESID 302 (P): ----- -0.191 0.538 0.086 -0.420 ----- RESID 303 (E): 4.635 -0.018 -1.028 -1.038 0.309 0.121 RESID 304 (E): -1.567 -0.032 0.331 0.567 0.426 0.632 RESID 305 (L): -5.873 0.430 -0.458 -0.232 1.360 -0.576 RESID 306 (Q): 1.920 -0.099 -0.435 0.787 -0.672 -0.459 RESID 307 (K): -4.204 0.053 0.415 -0.443 0.303 -0.417 RESID 308 (C): -4.488 0.123 0.764 -0.938 0.122 -0.418 RESID 309 (F): 0.220 -0.139 -0.290 0.663 -0.188 -0.251 RESID 310 (D): 1.197 -0.115 0.000 -0.230 -0.600 0.467 RESID 311 (V): -2.503 0.043 0.023 -0.405 0.785 -0.221 RESID 312 (K): 2.445 -0.353 -1.055 -0.475 -0.067 0.062 RESID 313 (D): -1.174 0.134 -0.033 0.561 3.041 -0.220 RESID 314 (V): -0.648 0.142 0.062 -1.052 -0.462 0.869 RESID 315 (Q): 4.656 0.095 -0.283 0.026 -0.235 0.054 RESID 316 (M): 1.983 -0.149 0.888 0.525 0.763 -0.112 RESID 317 (L): -0.758 0.447 -1.234 0.688 0.469 0.090 RESID 318 (Q): -0.266 0.092 0.958 -0.274 0.091 -0.212 RESID 319 (D): 0.758 -0.057 0.781 -0.185 -0.085 0.571 RESID 320 (A): 0.991 -0.055 1.619 0.548 0.127 0.969 RESID 321 (I): 0.605 0.057 1.727 -0.631 -0.606 1.134 RESID 322 (S): 2.303 0.037 -0.914 0.230 -0.238 -0.268 RESID 323 (K): 1.457 0.048 -0.693 -0.339 0.681 -0.649 RESID 324 (M): -1.619 0.026 -0.372 -0.347 2.910 -0.275 RESID 325 (D): 4.013 ----- ----- ----- 1.187 0.476 RESID 326 (P): ----- 0.060 0.753 0.037 0.265 ----- RESID 327 (T): 0.977 -0.068 0.361 -0.471 -0.325 0.114 RESID 328 (D): 2.870 -0.044 -0.435 -0.077 0.081 -0.613 RESID 329 (A): -1.733 0.033 0.288 0.734 0.850 0.806 RESID 330 (K): -2.833 -0.005 -0.110 0.286 0.019 0.025 RESID 331 (Y): -0.349 0.048 0.448 -0.383 -0.118 -0.312 RESID 332 (H): -2.444 0.403 1.655 0.823 0.955 0.285 RESID 333 (M): 0.306 0.424 -0.092 0.332 -0.401 0.656 RESID 334 (Q): 1.053 -0.102 -0.480 -0.262 -0.378 0.013 RESID 335 (R): -1.138 -0.191 1.726 1.809 0.328 -0.666 RESID 336 (C): 2.815 -0.325 -0.665 3.668 -0.640 0.154 RESID 337 (I): 0.525 0.407 2.879 -0.110 0.491 0.577 RESID 338 (D): 3.451 -0.043 0.325 0.666 -0.028 1.201 RESID 339 (S): -1.925 -0.086 -0.747 -0.095 1.163 -0.037 RESID 340 (G): -0.926 ----- -1.385 -0.960 ----- -0.135 RESID 341 (L): 3.025 -0.099 -0.364 0.249 0.336 0.324 RESID 342 (W): -2.976 0.084 -0.709 -1.087 0.330 0.076 RESID 343 (V): -0.294 0.104 ----- ----- ----- 0.210 RESID 345 (N): ----- -0.129 ----- 0.584 0.419 ----- RESID 348 (A): -1.538 -0.024 1.610 0.029 1.430 -0.074 RESID 349 (S): -2.218 -0.100 0.605 -0.502 -0.997 -0.109 RESID 350 (E): 1.500 -0.189 2.076 -0.524 -1.396 0.010 RESID 351 (A): -0.422 -0.148 1.591 0.670 -1.580 0.128 RESID 352 (K): 2.215 -0.115 1.913 0.445 0.003 0.031 RESID 353 (E): 1.416 -0.222 0.987 0.329 -0.027 -0.004 RESID 354 (G): -1.267 ----- 1.084 0.347 ----- 0.065 RESID 355 (E): 0.433 -0.293 1.036 -0.031 -0.314 -0.345 RESID 356 (E): -3.603 -0.189 1.110 0.325 0.437 -0.220 RESID 357 (A): 1.665 -0.334 0.966 0.425 -0.200 0.240 RESID 358 (G): 0.500 ----- ----- -0.494 ----- 0.152 RESID 359 (P): ----- -0.014 0.697 0.505 -0.503 ----- RESID 360 (G): 1.384 ----- 1.117 0.247 ----- 0.253 RESID 361 (D): -0.623 ----- ----- ----- ----- -0.423 RESID 362 (P): ----- 0.044 0.371 0.597 0.019 ----- RESID 363 (L): 2.067 0.234 0.390 0.771 0.275 0.369 RESID 364 (L): 1.301 0.213 0.897 -1.126 0.740 0.085 RESID 365 (E): 2.310 0.178 0.971 0.042 1.880 -0.246 RESID 366 (A): 0.651 -0.244 1.482 0.446 -1.211 0.019 RESID 367 (V): -0.724 0.091 ----- -0.509 ----- -0.293 RESID 368 (P): ----- -0.259 0.715 0.683 -0.454 ----- RESID 369 (K): 3.727 -0.358 1.839 0.429 -1.675 -0.387 RESID 370 (T): 0.987 -0.404 1.319 0.311 -0.907 -0.514 RESID 371 (G): 1.605 ----- 1.703 0.984 ----- -0.367 RESID 372 (D): 0.400 -0.120 0.314 0.056 -1.476 -0.036 RESID 373 (E): -2.601 0.085 0.389 0.027 -0.201 -0.325 RESID 374 (K): 2.861 0.185 0.434 -0.430 1.571 0.025 RESID 375 (D): -0.649 -0.056 0.842 0.021 -0.182 -0.251 RESID 376 (V): -0.386 -0.254 2.322 -0.012 -0.880 0.507 RESID 377 (S): -0.556 -0.468 -0.314 0.998 -0.485 0.461 DATA CS_STAT_INFO N RMS: 2.164 ppm Count: 79 Average Difference: -0.236 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 94 Average Difference: 0.031 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 79 Average Difference: -0.465 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 84 Average Difference: -0.160 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 77 Average Difference: -0.060 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 79 Average Difference: -0.031 +/- 0.446 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.732 -0.186 RESID 287 (M): C 176.456 176.456 175.392 1.064 RESID 287 (M): CA 55.062 55.062 55.087 -0.026 RESID 287 (M): CB 33.474 33.474 32.929 0.545 RESID 288 (G): N 109.239 109.239 112.066 -2.827 RESID 288 (G): H 8.314 8.314 8.232 0.082 RESID 289 (P): HA 4.436 4.436 4.478 -0.042 RESID 289 (P): C 177.731 177.731 176.687 1.044 RESID 289 (P): CA 64.156 64.156 62.368 1.788 RESID 289 (P): CB 31.993 31.993 32.788 -0.795 RESID 290 (G): N 108.144 108.144 106.073 2.071 RESID 290 (G): C 174.892 174.892 174.044 0.848 RESID 290 (G): CA 45.065 45.065 45.569 -0.505 RESID 290 (G): H 8.583 8.583 8.399 0.184 RESID 291 (G): N 107.784 107.784 108.845 -1.061 RESID 291 (G): C 173.451 173.451 174.490 -1.039 RESID 291 (G): CA 45.477 45.477 45.078 0.399 RESID 291 (G): H 8.090 8.090 8.327 -0.237 RESID 292 (L): N 119.139 119.139 121.915 -2.776 RESID 292 (L): HA 4.518 4.518 4.651 -0.133 RESID 292 (L): C 175.298 175.298 176.112 -0.814 RESID 292 (L): CA 53.589 53.589 53.909 -0.320 RESID 292 (L): CB 44.648 44.648 42.734 1.914 RESID 292 (L): H 7.330 7.330 7.881 -0.551 RESID 293 (D): N 124.712 124.712 123.772 0.940 RESID 293 (D): HA 5.052 5.052 5.001 0.051 RESID 293 (D): CA 51.068 51.068 52.508 -1.440 RESID 293 (D): CB 42.859 42.859 42.743 0.116 RESID 293 (D): H 8.783 8.783 8.727 0.056 RESID 294 (P): HA 4.224 4.224 4.411 -0.187 RESID 294 (P): C 178.508 178.508 178.362 0.146 RESID 294 (P): CA 65.058 65.058 65.745 -0.687 RESID 294 (P): CB 31.792 31.792 31.973 -0.181 RESID 295 (V): N 121.762 121.762 118.800 2.962 RESID 295 (V): HA 3.711 3.711 3.719 -0.008 RESID 295 (V): C 177.860 177.860 177.750 0.110 RESID 295 (V): CA 66.648 66.648 66.007 0.641 RESID 295 (V): CB 31.221 31.221 31.465 -0.244 RESID 295 (V): H 8.215 8.215 7.804 0.411 RESID 296 (E): N 120.347 120.347 118.898 1.449 RESID 296 (E): HA 4.063 4.063 4.064 -0.001 RESID 296 (E): C 180.463 180.463 178.626 1.837 RESID 296 (E): CA 58.987 58.987 59.903 -0.916 RESID 296 (E): CB 29.507 29.507 29.254 0.253 RESID 296 (E): H 7.195 7.195 8.650 -1.455 RESID 297 (V): N 118.204 118.204 119.023 -0.819 RESID 297 (V): HA 3.531 3.531 3.788 -0.257 RESID 297 (V): C 179.235 179.235 177.506 1.729 RESID 297 (V): CA 66.709 66.709 66.020 0.689 RESID 297 (V): CB 31.356 31.356 31.757 -0.401 RESID 297 (V): H 8.286 8.286 7.513 0.773 RESID 298 (Y): N 122.586 122.586 118.405 4.181 RESID 298 (Y): HA 3.762 3.762 4.165 -0.403 RESID 298 (Y): C 177.844 177.844 178.338 -0.494 RESID 298 (Y): CA 62.198 62.198 61.290 0.908 RESID 298 (Y): CB 38.322 38.322 39.013 -0.691 RESID 298 (Y): H 8.623 8.623 8.145 0.478 RESID 299 (E): N 116.485 116.485 115.811 0.674 RESID 299 (E): HA 3.785 3.785 4.280 -0.495 RESID 299 (E): C 176.636 176.636 177.234 -0.598 RESID 299 (E): CA 58.718 58.718 58.570 0.148 RESID 299 (E): CB 29.580 29.580 29.802 -0.222 RESID 299 (E): H 8.292 8.292 8.345 -0.053 RESID 300 (S): N 113.046 113.046 113.690 -0.644 RESID 300 (S): HA 4.549 4.549 4.504 0.045 RESID 300 (S): C 173.963 173.963 173.613 0.350 RESID 300 (S): CA 58.502 58.502 58.561 -0.059 RESID 300 (S): CB 64.845 64.845 63.545 1.300 RESID 300 (S): H 7.728 7.728 7.757 -0.029 RESID 301 (L): N 124.535 124.535 123.738 0.797 RESID 301 (L): HA 4.138 4.138 4.758 -0.620 RESID 301 (L): CA 53.047 53.047 51.710 1.337 RESID 301 (L): CB 41.865 41.865 43.290 -1.425 RESID 301 (L): H 7.326 7.326 7.364 -0.038 RESID 302 (P): HA 4.415 4.415 4.577 -0.162 RESID 302 (P): C 178.093 178.093 177.222 0.871 RESID 302 (P): CA 62.171 62.171 62.099 0.072 RESID 302 (P): CB 32.242 32.242 32.810 -0.568 RESID 303 (E): N 126.240 126.240 122.394 3.846 RESID 303 (E): HA 3.871 3.871 3.836 0.035 RESID 303 (E): C 177.628 177.628 178.516 -0.888 RESID 303 (E): CA 60.070 60.070 60.538 -0.468 RESID 303 (E): CB 29.615 29.615 29.578 0.038 RESID 303 (E): H 9.001 9.001 8.953 0.048 RESID 304 (E): N 116.356 116.356 117.870 -1.514 RESID 304 (E): HA 3.942 3.942 3.885 0.057 RESID 304 (E): C 178.946 178.946 178.431 0.515 RESID 304 (E): CA 59.812 59.812 59.147 0.665 RESID 304 (E): CB 29.161 29.161 29.149 0.012 RESID 304 (E): H 9.375 9.375 8.555 0.820 RESID 305 (L): N 115.292 115.292 120.275 -4.983 RESID 305 (L): HA 4.272 4.272 3.655 0.617 RESID 305 (L): C 178.593 178.593 178.832 -0.239 RESID 305 (L): CA 57.030 57.030 57.511 -0.481 RESID 305 (L): CB 42.471 42.471 40.912 1.559 RESID 305 (L): H 7.164 7.164 7.669 -0.505 RESID 306 (Q): N 119.809 119.809 117.508 2.301 RESID 306 (Q): HA 3.668 3.668 3.719 -0.051 RESID 306 (Q): C 178.274 178.274 178.507 -0.233 RESID 306 (Q): CA 60.371 60.371 59.410 0.960 RESID 306 (Q): CB 28.158 28.158 28.646 -0.488 RESID 306 (Q): H 7.994 7.994 8.105 -0.111 RESID 307 (K): N 114.630 114.630 119.333 -4.703 RESID 307 (K): HA 4.195 4.195 4.095 0.100 RESID 307 (K): C 178.946 178.946 178.495 0.451 RESID 307 (K): CA 58.932 58.932 59.538 -0.605 RESID 307 (K): CB 32.208 32.208 32.065 0.143 RESID 307 (K): H 7.858 7.858 8.180 -0.322 RESID 308 (C): N 115.186 115.186 119.784 -4.598 RESID 308 (C): HA 4.211 4.211 4.116 0.095 RESID 308 (C): C 177.040 177.040 176.380 0.660 RESID 308 (C): CA 62.139 62.139 62.202 -0.063 RESID 308 (C): CB 27.478 27.478 25.957 1.521 RESID 308 (C): H 7.178 7.178 7.727 -0.549 RESID 309 (F): N 118.312 118.312 117.997 0.315 RESID 309 (F): HA 4.138 4.138 3.848 0.290 RESID 309 (F): C 178.096 178.096 178.799 -0.703 RESID 309 (F): CA 61.808 61.808 60.521 1.287 RESID 309 (F): CB 38.406 38.406 38.102 0.303 RESID 309 (F): H 7.712 7.712 7.934 -0.222 RESID 310 (D): N 121.804 121.804 120.218 1.586 RESID 310 (D): HA 4.430 4.430 4.542 -0.112 RESID 310 (D): C 177.822 177.822 177.615 0.207 RESID 310 (D): CA 57.319 57.319 57.553 -0.234 RESID 310 (D): CB 40.507 40.507 41.383 -0.876 RESID 310 (D): H 8.468 8.468 7.855 0.613 RESID 311 (V): N 110.647 110.647 113.064 -2.417 RESID 311 (V): HA 4.323 4.323 4.250 0.073 RESID 311 (V): C 175.273 175.273 175.445 -0.172 RESID 311 (V): CA 61.382 61.382 61.417 -0.035 RESID 311 (V): CB 32.135 32.135 31.113 1.022 RESID 311 (V): H 7.298 7.298 7.470 -0.172 RESID 312 (K): N 119.155 119.155 117.470 1.685 RESID 312 (K): HA 3.718 3.718 4.405 -0.687 RESID 312 (K): C 174.686 174.686 175.797 -1.111 RESID 312 (K): CA 57.173 57.173 57.973 -0.800 RESID 312 (K): CB 29.674 29.674 30.256 -0.582 RESID 312 (K): H 7.774 7.774 7.757 0.017 RESID 313 (D): N 118.801 118.801 120.349 -1.548 RESID 313 (D): HA 4.965 4.965 4.873 0.092 RESID 313 (D): C 176.401 176.401 176.603 -0.202 RESID 313 (D): CA 53.037 53.037 52.163 0.875 RESID 313 (D): CB 43.255 43.255 40.073 3.182 RESID 313 (D): H 7.352 7.352 7.658 -0.306 RESID 314 (V): N 124.253 124.253 125.138 -0.885 RESID 314 (V): HA 3.762 3.762 3.798 -0.036 RESID 314 (V): C 177.537 177.537 177.781 -0.244 RESID 314 (V): CA 65.129 65.129 65.643 -0.514 RESID 314 (V): CB 31.749 31.749 31.708 0.041 RESID 314 (V): H 8.594 8.594 7.914 0.680 RESID 315 (Q): N 122.826 122.826 117.266 5.560 RESID 315 (Q): HA 4.071 4.071 3.975 0.096 RESID 315 (Q): C 178.413 178.413 178.408 0.005 RESID 315 (Q): CA 58.831 58.831 58.872 -0.041 RESID 315 (Q): CB 28.023 28.023 28.195 -0.172 RESID 315 (Q): H 8.210 8.210 8.185 0.025 RESID 316 (M): N 120.940 120.940 118.919 2.021 RESID 316 (M): HA 4.038 4.038 4.204 -0.166 RESID 316 (M): C 179.022 179.022 178.261 0.761 RESID 316 (M): CA 58.718 58.718 58.069 0.648 RESID 316 (M): CB 33.348 33.348 32.564 0.784 RESID 316 (M): H 8.177 8.177 7.718 0.459 RESID 317 (L): N 120.571 120.571 121.334 -0.763 RESID 317 (L): HA 4.275 4.275 3.867 0.408 RESID 317 (L): C 177.453 177.453 178.824 -1.371 RESID 317 (L): CA 58.369 58.369 57.782 0.587 RESID 317 (L): CB 41.908 41.908 41.568 0.340 RESID 317 (L): H 7.605 7.605 7.579 0.026 RESID 318 (Q): N 117.590 117.590 117.619 -0.029 RESID 318 (Q): HA 3.864 3.864 3.912 -0.048 RESID 318 (Q): C 179.153 179.153 178.593 0.560 RESID 318 (Q): CA 59.006 59.006 59.102 -0.096 RESID 318 (Q): CB 28.267 28.267 28.297 -0.030 RESID 318 (Q): H 7.978 7.978 8.248 -0.270 RESID 319 (D): N 120.422 120.422 120.178 0.244 RESID 319 (D): HA 4.332 4.332 4.407 -0.075 RESID 319 (D): C 178.540 178.540 177.817 0.723 RESID 319 (D): CA 57.313 57.313 57.102 0.211 RESID 319 (D): CB 40.661 40.661 40.635 0.026 RESID 319 (D): H 8.171 8.171 7.594 0.577 RESID 320 (A): N 123.057 123.057 121.972 1.085 RESID 320 (A): HA 4.013 4.013 4.096 -0.083 RESID 320 (A): C 181.582 181.582 179.750 1.832 RESID 320 (A): CA 55.366 55.366 54.867 0.499 RESID 320 (A): CB 18.527 18.527 18.344 0.183 RESID 320 (A): H 8.243 8.243 7.372 0.871 RESID 321 (I): N 118.131 118.131 117.401 0.730 RESID 321 (I): HA 3.819 3.819 3.824 -0.005 RESID 321 (I): C 178.972 178.972 177.534 1.438 RESID 321 (I): CA 64.051 64.051 63.147 0.904 RESID 321 (I): CB 37.500 37.500 36.628 0.872 RESID 321 (I): H 8.543 8.543 7.402 1.141 RESID 322 (S): N 115.590 115.590 113.338 2.252 RESID 322 (S): HA 4.311 4.311 4.220 0.091 RESID 322 (S): C 174.802 174.802 175.726 -0.924 RESID 322 (S): CA 61.156 61.156 60.516 0.640 RESID 322 (S): CB 63.299 63.299 63.326 -0.027 RESID 322 (S): H 7.869 7.869 7.749 0.120 RESID 323 (K): N 119.262 119.262 118.264 0.998 RESID 323 (K): HA 4.402 4.402 4.291 0.111 RESID 323 (K): C 176.687 176.687 177.384 -0.697 RESID 323 (K): CA 56.341 56.341 56.816 -0.475 RESID 323 (K): CB 33.405 33.405 32.839 0.566 RESID 323 (K): H 7.111 7.111 7.232 -0.121 RESID 324 (M): N 118.953 118.953 119.745 -0.792 RESID 324 (M): HA 4.430 4.430 4.416 0.014 RESID 324 (M): C 175.908 175.908 175.995 -0.087 RESID 324 (M): CA 55.476 55.476 55.700 -0.224 RESID 324 (M): CB 35.709 35.709 32.770 2.939 RESID 324 (M): H 7.363 7.363 7.454 -0.091 RESID 325 (D): N 124.530 124.530 120.457 4.073 RESID 325 (D): CB 42.242 42.242 41.257 0.985 RESID 325 (D): H 8.985 8.985 8.477 0.508 RESID 326 (P): HA 4.382 4.382 4.348 0.034 RESID 326 (P): C 179.207 179.207 178.603 0.604 RESID 326 (P): CA 65.516 65.516 65.611 -0.095 RESID 326 (P): CB 32.456 32.456 32.020 0.436 RESID 327 (T): N 115.440 115.440 113.764 1.676 RESID 327 (T): HA 3.997 3.997 4.116 -0.119 RESID 327 (T): C 176.843 176.843 176.585 0.258 RESID 327 (T): CA 66.473 66.473 65.927 0.546 RESID 327 (T): CB 68.070 68.070 68.528 -0.458 RESID 327 (T): H 8.450 8.450 8.175 0.275 RESID 328 (D): N 124.544 124.544 121.640 2.904 RESID 328 (D): HA 4.526 4.526 4.598 -0.072 RESID 328 (D): C 177.647 177.647 178.068 -0.421 RESID 328 (D): CA 57.149 57.149 56.913 0.236 RESID 328 (D): CB 40.920 40.920 40.730 0.190 RESID 328 (D): H 7.756 7.756 8.356 -0.600 RESID 329 (A): N 121.237 121.237 122.968 -1.731 RESID 329 (A): HA 4.095 4.095 4.084 0.011 RESID 329 (A): C 179.243 179.243 179.021 0.222 RESID 329 (A): CA 55.933 55.933 55.259 0.674 RESID 329 (A): CB 19.428 19.428 18.610 0.818 RESID 329 (A): H 8.715 8.715 7.905 0.810 RESID 330 (K): N 116.644 116.644 119.517 -2.873 RESID 330 (K): HA 4.002 4.002 4.026 -0.024 RESID 330 (K): C 178.390 178.390 178.452 -0.062 RESID 330 (K): CA 59.634 59.634 59.320 0.314 RESID 330 (K): CB 32.530 32.530 32.456 0.074 RESID 330 (K): H 7.876 7.876 7.873 0.003 RESID 331 (Y): N 119.783 119.783 120.278 -0.495 RESID 331 (Y): HA 4.172 4.172 4.145 0.027 RESID 331 (Y): C 177.952 177.952 177.512 0.440 RESID 331 (Y): CA 61.009 61.009 61.020 -0.011 RESID 331 (Y): CB 38.258 38.258 38.383 -0.125 RESID 331 (Y): H 7.557 7.557 7.811 -0.254 RESID 332 (H): N 116.793 116.793 118.996 -2.203 RESID 332 (H): HA 4.228 4.228 3.883 0.345 RESID 332 (H): C 179.155 179.155 177.679 1.476 RESID 332 (H): CA 59.991 59.991 59.486 0.505 RESID 332 (H): CB 31.214 31.214 30.159 1.055 RESID 332 (H): H 8.215 8.215 7.980 0.235 RESID 333 (M): N 118.382 118.382 118.636 -0.254 RESID 333 (M): HA 4.415 4.415 3.791 0.624 RESID 333 (M): C 178.846 178.846 178.442 0.404 RESID 333 (M): CA 58.202 58.202 58.947 -0.744 RESID 333 (M): CB 31.228 31.228 32.550 -1.322 RESID 333 (M): H 8.967 8.967 8.188 0.779 RESID 334 (Q): N 118.773 118.773 118.203 0.570 RESID 334 (Q): HA 3.923 3.923 4.009 -0.086 RESID 334 (Q): C 178.366 178.366 178.841 -0.475 RESID 334 (Q): CA 58.777 58.777 58.940 -0.163 RESID 334 (Q): CB 27.854 27.854 28.078 -0.223 RESID 334 (Q): H 8.243 8.243 8.127 0.116 RESID 335 (R): N 118.007 118.007 119.582 -1.575 RESID 335 (R): HA 3.993 3.993 4.509 -0.516 RESID 335 (R): C 180.309 180.309 178.762 1.547 RESID 335 (R): CA 59.572 59.572 57.605 1.967 RESID 335 (R): CB 30.014 30.014 29.470 0.544 RESID 335 (R): H 7.171 7.171 7.690 -0.519 RESID 336 (C): N 120.801 120.801 118.203 2.598 RESID 336 (C): HA 3.986 3.986 4.233 -0.247 RESID 336 (C): C 176.477 176.477 177.330 -0.853 RESID 336 (C): CA 65.132 65.132 63.595 1.537 RESID 336 (C): CB 26.911 26.911 27.363 -0.452 RESID 336 (C): H 8.413 8.413 7.699 0.714 RESID 337 (I): N 122.594 122.594 121.219 1.375 RESID 337 (I): HA 4.245 4.245 3.809 0.436 RESID 337 (I): C 180.573 180.573 178.381 2.192 RESID 337 (I): CA 64.660 64.660 65.301 -0.641 RESID 337 (I): CB 38.682 38.682 38.074 0.608 RESID 337 (I): H 8.384 8.384 7.971 0.413 RESID 338 (D): N 121.683 121.683 118.924 2.759 RESID 338 (D): HA 4.446 4.446 4.407 0.039 RESID 338 (D): C 178.176 178.176 177.766 0.410 RESID 338 (D): CA 57.438 57.438 56.446 0.992 RESID 338 (D): CB 40.648 40.648 40.439 0.209 RESID 338 (D): H 9.059 9.059 8.161 0.898 RESID 339 (S): N 110.406 110.406 113.964 -3.558 RESID 339 (S): HA 4.584 4.584 4.744 -0.160 RESID 339 (S): C 174.949 174.949 175.301 -0.352 RESID 339 (S): CA 58.648 58.648 57.412 1.236 RESID 339 (S): CB 65.489 65.489 63.298 2.191 RESID 339 (S): H 7.755 7.755 7.865 -0.110 RESID 340 (G): N 110.203 110.203 110.872 -0.669 RESID 340 (G): C 173.630 173.630 175.109 -1.479 RESID 340 (G): CA 45.450 45.450 46.610 -1.160 RESID 340 (G): H 7.728 7.728 7.537 0.191 RESID 341 (L): N 122.062 122.062 118.806 3.256 RESID 341 (L): HA 4.115 4.115 4.286 -0.171 RESID 341 (L): C 176.398 176.398 176.896 -0.498 RESID 341 (L): CA 57.189 57.189 57.087 0.102 RESID 341 (L): CB 43.075 43.075 42.860 0.215 RESID 341 (L): H 8.034 8.034 7.813 0.221 RESID 342 (W): N 116.259 116.259 119.007 -2.748 RESID 342 (W): HA 4.964 4.964 4.724 0.240 RESID 342 (W): C 173.573 173.573 174.379 -0.806 RESID 342 (W): CA 55.522 55.522 56.469 -0.947 RESID 342 (W): CB 32.786 32.786 32.861 -0.075 RESID 342 (W): H 7.433 7.433 7.342 0.091 RESID 343 (V): N 126.451 126.451 123.828 2.623 RESID 343 (V): HA 4.218 4.218 4.309 -0.091 RESID 343 (V): H 7.896 7.896 7.940 -0.044 RESID 345 (N): HA 4.646 4.646 4.731 -0.085 RESID 345 (N): CA 53.794 53.794 52.953 0.841 RESID 345 (N): CB 38.725 38.725 38.941 -0.215 RESID 348 (A): N 124.716 124.716 126.960 -2.244 RESID 348 (A): HA 4.320 4.320 4.077 0.243 RESID 348 (A): C 178.059 178.059 176.418 1.641 RESID 348 (A): CA 52.867 52.867 52.528 0.339 RESID 348 (A): CB 19.128 19.128 18.259 0.869 RESID 348 (A): H 8.637 8.637 8.615 0.022 RESID 349 (S): N 114.746 114.746 116.016 -1.270 RESID 349 (S): HA 4.426 4.426 4.612 -0.186 RESID 349 (S): C 174.628 174.628 173.617 1.011 RESID 349 (S): CA 58.569 58.569 57.128 1.441 RESID 349 (S): CB 63.827 63.827 65.821 -1.994 RESID 349 (S): H 8.229 8.229 7.807 0.422 RESID 350 (E): N 122.713 122.713 119.446 3.267 RESID 350 (E): HA 4.314 4.314 4.037 0.277 RESID 350 (E): C 176.101 176.101 174.812 1.289 RESID 350 (E): CA 56.415 56.415 57.909 -1.494 RESID 350 (E): CB 30.314 30.314 29.954 0.360 RESID 350 (E): H 8.308 8.308 8.558 -0.250 RESID 351 (A): N 125.143 125.143 120.589 4.554 RESID 351 (A): HA 4.303 4.303 4.404 -0.101 RESID 351 (A): C 177.536 177.536 175.718 1.818 RESID 351 (A): CA 52.389 52.389 51.918 0.471 RESID 351 (A): CB 19.258 19.258 20.293 -1.035 RESID 351 (A): H 8.217 8.217 8.034 0.183 RESID 352 (K): N 121.415 121.415 120.341 1.074 RESID 352 (K): HA 4.339 4.339 4.424 -0.085 RESID 352 (K): C 176.588 176.588 175.366 1.222 RESID 352 (K): CA 56.052 56.052 56.376 -0.324 RESID 352 (K): CB 33.241 33.241 32.940 0.301 RESID 352 (K): H 8.322 8.322 8.379 -0.057 RESID 353 (E): N 122.517 122.517 121.254 1.263 RESID 353 (E): HA 4.277 4.277 4.226 0.051 RESID 353 (E): C 177.075 177.075 177.814 -0.739 RESID 353 (E): CA 56.934 56.934 57.042 -0.108 RESID 353 (E): CB 30.224 30.224 30.286 -0.062 RESID 353 (E): H 8.489 8.489 8.437 0.052 RESID 354 (G): N 110.658 110.658 111.839 -1.181 RESID 354 (G): C 174.220 174.220 173.988 0.232 RESID 354 (G): CA 45.345 45.345 45.237 0.108 RESID 354 (G): H 8.515 8.515 8.488 0.027 RESID 355 (E): N 120.448 120.448 118.153 2.295 RESID 355 (E): HA 4.324 4.324 4.062 0.262 RESID 355 (E): C 176.604 176.604 175.361 1.243 RESID 355 (E): CA 56.393 56.393 56.914 -0.521 RESID 355 (E): CB 30.469 30.469 28.421 2.048 RESID 355 (E): H 8.181 8.181 8.406 -0.225 RESID 356 (E): N 122.099 122.099 117.525 4.574 RESID 356 (E): HA 4.274 4.274 4.056 0.218 RESID 356 (E): C 176.172 176.172 176.534 -0.362 RESID 356 (E): CA 56.549 56.549 56.430 0.119 RESID 356 (E): CB 30.260 30.260 30.014 0.246 RESID 356 (E): H 8.526 8.526 8.196 0.330 RESID 357 (A): N 125.548 125.548 128.516 -2.968 RESID 357 (A): HA 4.370 4.370 4.000 0.370 RESID 357 (A): C 177.938 177.938 177.274 0.664 RESID 357 (A): CA 52.506 52.506 53.113 -0.607 RESID 357 (A): CB 19.585 19.585 17.941 1.645 RESID 357 (A): H 8.345 8.345 8.694 -0.349 RESID 358 (G): N 108.542 108.542 110.131 -1.589 RESID 358 (G): CA 44.729 44.729 44.498 0.231 RESID 358 (G): H 8.262 8.262 8.182 0.080 RESID 359 (P): HA 4.438 4.438 4.500 -0.062 RESID 359 (P): C 177.625 177.625 176.697 0.928 RESID 359 (P): CA 63.793 63.793 62.822 0.971 RESID 359 (P): CB 32.217 32.217 31.981 0.236 RESID 360 (G): N 109.322 109.322 111.294 -1.972 RESID 360 (G): C 173.455 173.455 173.077 0.378 RESID 360 (G): CA 44.893 44.893 45.228 -0.335 RESID 360 (G): H 8.422 8.422 8.345 0.077 RESID 361 (D): N 121.888 121.888 122.004 -0.116 RESID 361 (D): H 8.132 8.132 8.243 -0.111 RESID 362 (P): HA 4.399 4.399 4.501 -0.102 RESID 362 (P): C 177.280 177.280 176.922 0.358 RESID 362 (P): CA 63.756 63.756 63.370 0.386 RESID 362 (P): CB 32.219 32.219 32.814 -0.595 RESID 363 (L): N 120.709 120.709 117.038 3.671 RESID 363 (L): HA 4.284 4.284 4.424 -0.140 RESID 363 (L): C 177.647 177.647 174.630 3.017 RESID 363 (L): CA 55.500 55.500 55.598 -0.098 RESID 363 (L): CB 41.776 41.776 42.508 -0.732 RESID 363 (L): H 8.370 8.370 7.697 0.673 RESID 364 (L): N 121.784 121.784 119.196 2.588 RESID 364 (L): HA 4.340 4.340 4.735 -0.395 RESID 364 (L): C 177.360 177.360 175.594 1.766 RESID 364 (L): CA 55.198 55.198 54.377 0.821 RESID 364 (L): CB 42.367 42.367 43.372 -1.005 RESID 364 (L): H 7.903 7.903 8.358 -0.455 RESID 365 (E): N 121.066 121.066 122.830 -1.764 RESID 365 (E): HA 4.270 4.270 4.826 -0.556 RESID 365 (E): C 175.954 175.954 175.394 0.560 RESID 365 (E): CA 56.486 56.486 56.824 -0.338 RESID 365 (E): CB 30.425 30.425 30.982 -0.557 RESID 365 (E): H 8.104 8.104 9.068 -0.964 RESID 366 (A): N 124.942 124.942 123.320 1.622 RESID 366 (A): HA 4.328 4.328 4.598 -0.270 RESID 366 (A): C 177.335 177.335 175.609 1.726 RESID 366 (A): CA 52.361 52.361 51.848 0.513 RESID 366 (A): CB 19.323 19.323 20.473 -1.150 RESID 366 (A): H 8.155 8.155 8.417 -0.262 RESID 367 (V): N 120.970 120.970 116.781 4.189 RESID 367 (V): HA 4.379 4.379 4.403 -0.024 RESID 367 (V): CA 59.851 59.851 60.394 -0.543 RESID 367 (V): H 8.016 8.016 8.193 -0.177 RESID 368 (P): HA 4.365 4.365 4.608 -0.243 RESID 368 (P): C 176.737 176.737 176.314 0.423 RESID 368 (P): CA 63.297 63.297 63.427 -0.130 RESID 368 (P): CB 32.241 32.241 31.445 0.796 RESID 369 (K): N 122.406 122.406 122.406 0.000 RESID 369 (K): HA 4.415 4.415 4.529 -0.114 RESID 369 (K): C 177.024 177.024 175.680 1.344 RESID 369 (K): CA 56.111 56.111 57.396 -1.285 RESID 369 (K): CB 33.187 33.187 32.510 0.677 RESID 369 (K): H 8.469 8.469 8.280 0.189 RESID 370 (T): N 115.455 115.455 112.844 2.611 RESID 370 (T): HA 4.389 4.389 4.489 -0.100 RESID 370 (T): C 175.159 175.159 174.260 0.899 RESID 370 (T): CA 61.871 61.871 61.519 0.352 RESID 370 (T): CB 70.171 70.171 69.683 0.488 RESID 370 (T): H 8.358 8.358 7.877 0.481 RESID 371 (G): N 111.361 111.361 110.651 0.710 RESID 371 (G): C 173.914 173.914 173.464 0.450 RESID 371 (G): CA 45.398 45.398 44.910 0.488 RESID 371 (G): H 8.543 8.543 7.866 0.677 RESID 372 (D): N 120.708 120.708 121.309 -0.601 RESID 372 (D): HA 4.630 4.630 4.762 -0.132 RESID 372 (D): C 176.463 176.463 176.175 0.288 RESID 372 (D): CA 54.334 54.334 53.465 0.869 RESID 372 (D): CB 41.165 41.165 42.356 -1.191 RESID 372 (D): H 8.270 8.270 8.332 -0.062 RESID 373 (E): N 121.392 121.392 122.281 -0.889 RESID 373 (E): HA 4.251 4.251 4.109 0.142 RESID 373 (E): C 176.596 176.596 175.949 0.647 RESID 373 (E): CA 57.102 57.102 56.673 0.429 RESID 373 (E): CB 29.934 29.934 30.004 -0.070 RESID 373 (E): H 8.517 8.517 8.635 -0.118 RESID 374 (K): N 121.569 121.569 119.850 1.719 RESID 374 (K): HA 4.285 4.285 4.222 0.063 RESID 374 (K): C 176.229 176.229 175.073 1.156 RESID 374 (K): CA 56.391 56.391 56.429 -0.038 RESID 374 (K): CB 33.069 33.069 32.285 0.784 RESID 374 (K): H 8.286 8.286 7.875 0.411 RESID 375 (D): N 121.544 121.544 121.679 -0.135 RESID 375 (D): HA 4.629 4.629 4.601 0.028 RESID 375 (D): C 176.127 176.127 175.953 0.174 RESID 375 (D): CA 54.434 54.434 53.560 0.874 RESID 375 (D): CB 40.918 40.918 40.940 -0.022 RESID 375 (D): H 8.308 8.308 8.232 0.076 RESID 376 (V): N 119.657 119.657 117.766 1.891 RESID 376 (V): HA 4.029 4.029 4.194 -0.165 RESID 376 (V): C 176.114 176.114 175.152 0.962 RESID 376 (V): CA 61.988 61.988 62.649 -0.661 RESID 376 (V): CB 32.737 32.737 32.442 0.295 RESID 376 (V): H 8.015 8.015 7.897 0.118 RESID 377 (S): N 120.254 120.254 118.952 1.302 RESID 377 (S): HA 4.515 4.515 5.017 -0.502 RESID 377 (S): C 173.607 173.607 172.996 0.611 RESID 377 (S): CA 58.450 58.450 57.427 1.023 RESID 377 (S): CB 63.987 63.987 65.204 -1.216 RESID 377 (S): H 8.416 8.416 8.268 0.148 N HA C CA CB H RESID 288 (G): -2.827 ----- ----- ----- ----- 0.082 RESID 289 (P): ----- -0.042 1.044 1.788 -0.795 ----- RESID 290 (G): 2.071 ----- 0.848 -0.505 ----- 0.184 RESID 291 (G): -1.061 ----- -1.039 0.399 ----- -0.237 RESID 292 (L): -2.776 -0.133 -0.814 -0.320 1.914 -0.551 RESID 293 (D): 0.940 0.051 ----- -1.440 0.116 0.056 RESID 294 (P): ----- -0.187 0.146 -0.687 -0.181 ----- RESID 295 (V): 2.962 -0.008 0.110 0.641 -0.244 0.411 RESID 296 (E): 1.449 -0.001 1.837 -0.916 0.253 -1.455 RESID 297 (V): -0.819 -0.257 1.729 0.689 -0.401 0.773 RESID 298 (Y): 4.181 -0.403 -0.494 0.908 -0.691 0.478 RESID 299 (E): 0.674 -0.495 -0.598 0.148 -0.222 -0.053 RESID 300 (S): -0.644 0.045 0.350 -0.059 1.300 -0.029 RESID 301 (L): 0.797 -0.620 ----- 1.337 -1.425 -0.038 RESID 302 (P): ----- -0.162 0.871 0.072 -0.568 ----- RESID 303 (E): 3.846 0.035 -0.888 -0.468 0.038 0.048 RESID 304 (E): -1.514 0.057 0.515 0.665 0.012 0.820 RESID 305 (L): -4.983 0.617 -0.239 -0.481 1.559 -0.505 RESID 306 (Q): 2.301 -0.051 -0.233 0.960 -0.488 -0.111 RESID 307 (K): -4.703 0.100 0.451 -0.605 0.143 -0.322 RESID 308 (C): -4.598 0.095 0.660 -0.063 1.521 -0.549 RESID 309 (F): 0.315 0.290 -0.703 1.287 0.303 -0.222 RESID 310 (D): 1.586 -0.112 0.207 -0.234 -0.876 0.613 RESID 311 (V): -2.417 0.073 -0.172 -0.035 1.022 -0.172 RESID 312 (K): 1.685 -0.687 -1.111 -0.800 -0.582 0.017 RESID 313 (D): -1.548 0.092 -0.202 0.875 3.182 -0.306 RESID 314 (V): -0.885 -0.036 -0.244 -0.514 0.041 0.680 RESID 315 (Q): 5.560 0.096 0.005 -0.041 -0.172 0.025 RESID 316 (M): 2.021 -0.166 0.761 0.648 0.784 0.459 RESID 317 (L): -0.763 0.408 -1.371 0.587 0.340 0.026 RESID 318 (Q): -0.029 -0.048 0.560 -0.096 -0.030 -0.270 RESID 319 (D): 0.244 -0.075 0.723 0.211 0.026 0.577 RESID 320 (A): 1.085 -0.083 1.832 0.499 0.183 0.871 RESID 321 (I): 0.730 -0.005 1.438 0.904 0.872 1.141 RESID 322 (S): 2.252 0.091 -0.924 0.640 -0.027 0.120 RESID 323 (K): 0.998 0.111 -0.697 -0.475 0.566 -0.121 RESID 324 (M): -0.792 0.014 -0.087 -0.224 2.939 -0.091 RESID 325 (D): 4.073 ----- ----- ----- 0.985 0.508 RESID 326 (P): ----- 0.034 0.604 -0.095 0.436 ----- RESID 327 (T): 1.676 -0.119 0.258 0.546 -0.458 0.275 RESID 328 (D): 2.904 -0.072 -0.421 0.236 0.190 -0.600 RESID 329 (A): -1.731 0.011 0.222 0.674 0.818 0.810 RESID 330 (K): -2.873 -0.024 -0.062 0.314 0.074 0.003 RESID 331 (Y): -0.495 0.027 0.440 -0.011 -0.125 -0.254 RESID 332 (H): -2.203 0.345 1.476 0.505 1.055 0.235 RESID 333 (M): -0.254 0.624 0.404 -0.744 -1.322 0.779 RESID 334 (Q): 0.570 -0.086 -0.475 -0.163 -0.223 0.116 RESID 335 (R): -1.575 -0.516 1.547 1.967 0.544 -0.519 RESID 336 (C): 2.598 -0.247 -0.853 1.537 -0.452 0.714 RESID 337 (I): 1.375 0.436 2.192 -0.641 0.608 0.413 RESID 338 (D): 2.759 0.039 0.410 0.992 0.209 0.898 RESID 339 (S): -3.558 -0.160 -0.352 1.236 2.191 -0.110 RESID 340 (G): -0.669 ----- -1.479 -1.160 ----- 0.191 RESID 341 (L): 3.256 -0.171 -0.498 0.102 0.215 0.221 RESID 342 (W): -2.748 0.240 -0.806 -0.947 -0.075 0.091 RESID 343 (V): 2.623 -0.091 ----- ----- ----- -0.044 RESID 345 (N): ----- -0.085 ----- 0.841 -0.215 ----- RESID 348 (A): -2.244 0.243 1.641 0.339 0.869 0.022 RESID 349 (S): -1.270 -0.186 1.011 1.441 -1.994 0.422 RESID 350 (E): 3.267 0.277 1.289 -1.494 0.360 -0.250 RESID 351 (A): 4.554 -0.101 1.818 0.471 -1.035 0.183 RESID 352 (K): 1.074 -0.085 1.222 -0.324 0.301 -0.057 RESID 353 (E): 1.263 0.051 -0.739 -0.108 -0.062 0.052 RESID 354 (G): -1.181 ----- 0.232 0.108 ----- 0.027 RESID 355 (E): 2.295 0.262 1.243 -0.521 2.048 -0.225 RESID 356 (E): 4.574 0.218 -0.362 0.119 0.246 0.330 RESID 357 (A): -2.968 0.370 0.664 -0.607 1.645 -0.349 RESID 358 (G): -1.589 ----- ----- 0.231 ----- 0.080 RESID 359 (P): ----- -0.062 0.928 0.971 0.236 ----- RESID 360 (G): -1.972 ----- 0.378 -0.335 ----- 0.077 RESID 361 (D): -0.116 ----- ----- ----- ----- -0.111 RESID 362 (P): ----- -0.102 0.358 0.386 -0.595 ----- RESID 363 (L): 3.671 -0.140 3.017 -0.098 -0.732 0.673 RESID 364 (L): 2.588 -0.395 1.766 0.821 -1.005 -0.455 RESID 365 (E): -1.764 -0.556 0.560 -0.338 -0.557 -0.964 RESID 366 (A): 1.622 -0.270 1.726 0.513 -1.150 -0.262 RESID 367 (V): 4.189 -0.024 ----- -0.543 ----- -0.177 RESID 368 (P): ----- -0.243 0.423 -0.130 0.796 ----- RESID 369 (K): 0.000 -0.114 1.344 -1.285 0.677 0.189 RESID 370 (T): 2.611 -0.100 0.899 0.352 0.488 0.481 RESID 371 (G): 0.710 ----- 0.450 0.488 ----- 0.677 RESID 372 (D): -0.601 -0.132 0.288 0.869 -1.191 -0.062 RESID 373 (E): -0.889 0.142 0.647 0.429 -0.070 -0.118 RESID 374 (K): 1.719 0.063 1.156 -0.038 0.784 0.411 RESID 375 (D): -0.135 0.028 0.174 0.874 -0.022 0.076 RESID 376 (V): 1.891 -0.165 0.962 -0.661 0.295 0.118 RESID 377 (S): 1.302 -0.502 0.611 1.023 -1.216 0.148 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 79 Average Difference: -0.426 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 94 Average Difference: 0.001 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 79 Average Difference: -0.401 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 84 Average Difference: -0.160 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 77 Average Difference: -0.189 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 79 Average Difference: -0.089 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 287 (M): HA 4.546 4.546 4.476 0.070 RESID 287 (M): C 176.456 176.456 174.313 2.143 RESID 287 (M): CA 55.062 55.062 56.688 -1.626 RESID 287 (M): CB 33.474 33.474 33.687 -0.213 RESID 288 (G): N 109.239 109.239 107.878 1.361 RESID 288 (G): H 8.314 8.314 8.292 0.022 RESID 289 (P): HA 4.436 4.436 4.426 0.010 RESID 289 (P): C 177.731 177.731 177.738 -0.007 RESID 289 (P): CA 64.156 64.156 63.503 0.653 RESID 289 (P): CB 31.993 31.993 32.395 -0.402 RESID 290 (G): N 108.144 108.144 108.223 -0.079 RESID 290 (G): C 174.892 174.892 174.769 0.123 RESID 290 (G): CA 45.065 45.065 44.647 0.418 RESID 290 (G): H 8.583 8.583 7.835 0.748 RESID 291 (G): N 107.784 107.784 107.578 0.206 RESID 291 (G): C 173.451 173.451 173.762 -0.311 RESID 291 (G): CA 45.477 45.477 44.933 0.544 RESID 291 (G): H 8.090 8.090 8.561 -0.471 RESID 292 (L): N 119.139 119.139 121.821 -2.682 RESID 292 (L): HA 4.518 4.518 4.675 -0.157 RESID 292 (L): C 175.298 175.298 175.934 -0.636 RESID 292 (L): CA 53.589 53.589 53.865 -0.276 RESID 292 (L): CB 44.648 44.648 43.522 1.126 RESID 292 (L): H 7.330 7.330 7.834 -0.504 RESID 293 (D): N 124.712 124.712 124.090 0.622 RESID 293 (D): HA 5.052 5.052 5.018 0.034 RESID 293 (D): CA 51.068 51.068 52.675 -1.607 RESID 293 (D): CB 42.859 42.859 42.780 0.079 RESID 293 (D): H 8.783 8.783 8.710 0.073 RESID 294 (P): HA 4.224 4.224 4.373 -0.149 RESID 294 (P): C 178.508 178.508 178.208 0.300 RESID 294 (P): CA 65.058 65.058 64.869 0.189 RESID 294 (P): CB 31.792 31.792 32.323 -0.531 RESID 295 (V): N 121.762 121.762 119.096 2.666 RESID 295 (V): HA 3.711 3.711 3.670 0.041 RESID 295 (V): C 177.860 177.860 178.131 -0.271 RESID 295 (V): CA 66.648 66.648 67.039 -0.391 RESID 295 (V): CB 31.221 31.221 31.480 -0.259 RESID 295 (V): H 8.215 8.215 7.955 0.260 RESID 296 (E): N 120.347 120.347 119.907 0.440 RESID 296 (E): HA 4.063 4.063 4.025 0.038 RESID 296 (E): C 180.463 180.463 178.612 1.851 RESID 296 (E): CA 58.987 58.987 59.667 -0.680 RESID 296 (E): CB 29.507 29.507 29.511 -0.004 RESID 296 (E): H 7.195 7.195 8.475 -1.280 RESID 297 (V): N 118.204 118.204 118.801 -0.597 RESID 297 (V): HA 3.531 3.531 3.805 -0.274 RESID 297 (V): C 179.235 179.235 178.137 1.098 RESID 297 (V): CA 66.709 66.709 65.671 1.038 RESID 297 (V): CB 31.356 31.356 31.407 -0.051 RESID 297 (V): H 8.286 8.286 7.547 0.739 RESID 298 (Y): N 122.586 122.586 120.658 1.928 RESID 298 (Y): HA 3.762 3.762 4.073 -0.311 RESID 298 (Y): C 177.844 177.844 178.114 -0.270 RESID 298 (Y): CA 62.198 62.198 61.849 0.349 RESID 298 (Y): CB 38.322 38.322 38.700 -0.379 RESID 298 (Y): H 8.623 8.623 8.300 0.323 RESID 299 (E): N 116.485 116.485 115.919 0.566 RESID 299 (E): HA 3.785 3.785 4.291 -0.506 RESID 299 (E): C 176.636 176.636 177.119 -0.483 RESID 299 (E): CA 58.718 58.718 58.421 0.297 RESID 299 (E): CB 29.580 29.580 29.852 -0.272 RESID 299 (E): H 8.292 8.292 8.262 0.030 RESID 300 (S): N 113.046 113.046 113.719 -0.673 RESID 300 (S): HA 4.549 4.549 4.622 -0.073 RESID 300 (S): C 173.963 173.963 173.530 0.433 RESID 300 (S): CA 58.502 58.502 58.669 -0.167 RESID 300 (S): CB 64.845 64.845 63.571 1.274 RESID 300 (S): H 7.728 7.728 7.720 0.008 RESID 301 (L): N 124.535 124.535 122.252 2.283 RESID 301 (L): HA 4.138 4.138 4.713 -0.575 RESID 301 (L): CA 53.047 53.047 51.536 1.511 RESID 301 (L): CB 41.865 41.865 43.709 -1.844 RESID 301 (L): H 7.326 7.326 7.244 0.082 RESID 302 (P): HA 4.415 4.415 4.614 -0.199 RESID 302 (P): C 178.093 178.093 177.318 0.775 RESID 302 (P): CA 62.171 62.171 62.137 0.034 RESID 302 (P): CB 32.242 32.242 32.824 -0.582 RESID 303 (E): N 126.240 126.240 122.594 3.646 RESID 303 (E): HA 3.871 3.871 3.867 0.004 RESID 303 (E): C 177.628 177.628 178.597 -0.969 RESID 303 (E): CA 60.070 60.070 60.495 -0.425 RESID 303 (E): CB 29.615 29.615 29.540 0.075 RESID 303 (E): H 9.001 9.001 8.958 0.043 RESID 304 (E): N 116.356 116.356 117.844 -1.488 RESID 304 (E): HA 3.942 3.942 3.990 -0.048 RESID 304 (E): C 178.946 178.946 178.497 0.449 RESID 304 (E): CA 59.812 59.812 59.591 0.221 RESID 304 (E): CB 29.161 29.161 29.160 0.001 RESID 304 (E): H 9.375 9.375 8.619 0.756 RESID 305 (L): N 115.292 115.292 120.581 -5.289 RESID 305 (L): HA 4.272 4.272 3.901 0.371 RESID 305 (L): C 178.593 178.593 179.238 -0.645 RESID 305 (L): CA 57.030 57.030 57.782 -0.752 RESID 305 (L): CB 42.471 42.471 41.211 1.260 RESID 305 (L): H 7.164 7.164 7.771 -0.607 RESID 306 (Q): N 119.809 119.809 117.776 2.033 RESID 306 (Q): HA 3.668 3.668 3.873 -0.205 RESID 306 (Q): C 178.274 178.274 178.608 -0.334 RESID 306 (Q): CA 60.371 60.371 59.546 0.825 RESID 306 (Q): CB 28.158 28.158 28.700 -0.542 RESID 306 (Q): H 7.994 7.994 8.299 -0.305 RESID 307 (K): N 114.630 114.630 119.540 -4.910 RESID 307 (K): HA 4.195 4.195 4.175 0.020 RESID 307 (K): C 178.946 178.946 178.570 0.376 RESID 307 (K): CA 58.932 58.932 59.360 -0.428 RESID 307 (K): CB 32.208 32.208 32.194 0.014 RESID 307 (K): H 7.858 7.858 8.265 -0.407 RESID 308 (C): N 115.186 115.186 119.816 -4.630 RESID 308 (C): HA 4.211 4.211 4.188 0.023 RESID 308 (C): C 177.040 177.040 176.397 0.643 RESID 308 (C): CA 62.139 62.139 61.807 0.332 RESID 308 (C): CB 27.478 27.478 26.002 1.476 RESID 308 (C): H 7.178 7.178 7.822 -0.644 RESID 309 (F): N 118.312 118.312 118.465 -0.153 RESID 309 (F): HA 4.138 4.138 4.284 -0.146 RESID 309 (F): C 178.096 178.096 178.711 -0.615 RESID 309 (F): CA 61.808 61.808 62.124 -0.316 RESID 309 (F): CB 38.406 38.406 38.689 -0.283 RESID 309 (F): H 7.712 7.712 8.260 -0.548 RESID 310 (D): N 121.804 121.804 120.440 1.364 RESID 310 (D): HA 4.430 4.430 4.563 -0.133 RESID 310 (D): C 177.822 177.822 178.016 -0.194 RESID 310 (D): CA 57.319 57.319 57.560 -0.241 RESID 310 (D): CB 40.507 40.507 41.083 -0.576 RESID 310 (D): H 8.468 8.468 7.988 0.480 RESID 311 (V): N 110.647 110.647 112.419 -1.772 RESID 311 (V): HA 4.323 4.323 4.281 0.042 RESID 311 (V): C 175.273 175.273 175.348 -0.075 RESID 311 (V): CA 61.382 61.382 61.704 -0.322 RESID 311 (V): CB 32.135 32.135 31.512 0.623 RESID 311 (V): H 7.298 7.298 7.494 -0.196 RESID 312 (K): N 119.155 119.155 117.699 1.456 RESID 312 (K): HA 3.718 3.718 4.047 -0.329 RESID 312 (K): C 174.686 174.686 175.636 -0.950 RESID 312 (K): CA 57.173 57.173 57.659 -0.486 RESID 312 (K): CB 29.674 29.674 29.985 -0.311 RESID 312 (K): H 7.774 7.774 7.692 0.082 RESID 313 (D): N 118.801 118.801 119.917 -1.116 RESID 313 (D): HA 4.965 4.965 4.819 0.146 RESID 313 (D): C 176.401 176.401 176.479 -0.078 RESID 313 (D): CA 53.037 53.037 52.200 0.837 RESID 313 (D): CB 43.255 43.255 40.123 3.132 RESID 313 (D): H 7.352 7.352 7.554 -0.202 RESID 314 (V): N 124.253 124.253 125.544 -1.291 RESID 314 (V): HA 3.762 3.762 3.718 0.044 RESID 314 (V): C 177.537 177.537 177.557 -0.020 RESID 314 (V): CA 65.129 65.129 65.712 -0.583 RESID 314 (V): CB 31.749 31.749 31.976 -0.227 RESID 314 (V): H 8.594 8.594 7.809 0.785 RESID 315 (Q): N 122.826 122.826 117.198 5.628 RESID 315 (Q): HA 4.071 4.071 4.162 -0.091 RESID 315 (Q): C 178.413 178.413 178.459 -0.046 RESID 315 (Q): CA 58.831 58.831 58.529 0.302 RESID 315 (Q): CB 28.023 28.023 28.192 -0.169 RESID 315 (Q): H 8.210 8.210 8.140 0.070 RESID 316 (M): N 120.940 120.940 118.872 2.068 RESID 316 (M): HA 4.038 4.038 4.207 -0.169 RESID 316 (M): C 179.022 179.022 178.119 0.903 RESID 316 (M): CA 58.718 58.718 58.116 0.602 RESID 316 (M): CB 33.348 33.348 32.498 0.849 RESID 316 (M): H 8.177 8.177 7.641 0.536 RESID 317 (L): N 120.571 120.571 121.102 -0.531 RESID 317 (L): HA 4.275 4.275 3.864 0.411 RESID 317 (L): C 177.453 177.453 178.679 -1.226 RESID 317 (L): CA 58.369 58.369 57.730 0.639 RESID 317 (L): CB 41.908 41.908 41.537 0.371 RESID 317 (L): H 7.605 7.605 7.594 0.011 RESID 318 (Q): N 117.590 117.590 117.667 -0.077 RESID 318 (Q): HA 3.864 3.864 3.809 0.055 RESID 318 (Q): C 179.153 179.153 178.501 0.652 RESID 318 (Q): CA 59.006 59.006 59.083 -0.077 RESID 318 (Q): CB 28.267 28.267 28.176 0.091 RESID 318 (Q): H 7.978 7.978 8.189 -0.211 RESID 319 (D): N 120.422 120.422 119.635 0.787 RESID 319 (D): HA 4.332 4.332 4.393 -0.061 RESID 319 (D): C 178.540 178.540 177.726 0.814 RESID 319 (D): CA 57.313 57.313 57.231 0.082 RESID 319 (D): CB 40.661 40.661 40.660 0.001 RESID 319 (D): H 8.171 8.171 7.617 0.554 RESID 320 (A): N 123.057 123.057 121.148 1.909 RESID 320 (A): HA 4.013 4.013 4.007 0.006 RESID 320 (A): C 181.582 181.582 179.468 2.114 RESID 320 (A): CA 55.366 55.366 54.876 0.490 RESID 320 (A): CB 18.527 18.527 18.483 0.044 RESID 320 (A): H 8.243 8.243 7.234 1.009 RESID 321 (I): N 118.131 118.131 117.360 0.771 RESID 321 (I): HA 3.819 3.819 3.804 0.015 RESID 321 (I): C 178.972 178.972 177.285 1.687 RESID 321 (I): CA 64.051 64.051 63.247 0.804 RESID 321 (I): CB 37.500 37.500 36.446 1.054 RESID 321 (I): H 8.543 8.543 7.370 1.173 RESID 322 (S): N 115.590 115.590 113.631 1.959 RESID 322 (S): HA 4.311 4.311 4.252 0.059 RESID 322 (S): C 174.802 174.802 175.779 -0.977 RESID 322 (S): CA 61.156 61.156 60.972 0.184 RESID 322 (S): CB 63.299 63.299 63.580 -0.281 RESID 322 (S): H 7.869 7.869 7.961 -0.092 RESID 323 (K): N 119.262 119.262 116.952 2.310 RESID 323 (K): HA 4.402 4.402 4.328 0.074 RESID 323 (K): C 176.687 176.687 177.686 -0.999 RESID 323 (K): CA 56.341 56.341 56.794 -0.452 RESID 323 (K): CB 33.405 33.405 32.898 0.507 RESID 323 (K): H 7.111 7.111 7.476 -0.365 RESID 324 (M): N 118.953 118.953 120.390 -1.437 RESID 324 (M): HA 4.430 4.430 4.398 0.032 RESID 324 (M): C 175.908 175.908 176.034 -0.126 RESID 324 (M): CA 55.476 55.476 55.956 -0.480 RESID 324 (M): CB 35.709 35.709 32.643 3.066 RESID 324 (M): H 7.363 7.363 7.709 -0.346 RESID 325 (D): N 124.530 124.530 120.353 4.177 RESID 325 (D): CB 42.242 42.242 41.099 1.143 RESID 325 (D): H 8.985 8.985 8.461 0.524 RESID 326 (P): HA 4.382 4.382 4.359 0.023 RESID 326 (P): C 179.207 179.207 178.335 0.872 RESID 326 (P): CA 65.516 65.516 65.589 -0.073 RESID 326 (P): CB 32.456 32.456 31.880 0.576 RESID 327 (T): N 115.440 115.440 114.661 0.779 RESID 327 (T): HA 3.997 3.997 4.166 -0.169 RESID 327 (T): C 176.843 176.843 176.871 -0.028 RESID 327 (T): CA 66.473 66.473 65.734 0.739 RESID 327 (T): CB 68.070 68.070 68.094 -0.024 RESID 327 (T): H 8.450 8.450 8.186 0.264 RESID 328 (D): N 124.544 124.544 122.078 2.466 RESID 328 (D): HA 4.526 4.526 4.543 -0.017 RESID 328 (D): C 177.647 177.647 177.997 -0.350 RESID 328 (D): CA 57.149 57.149 57.774 -0.625 RESID 328 (D): CB 40.920 40.920 40.460 0.460 RESID 328 (D): H 7.756 7.756 8.469 -0.713 RESID 329 (A): N 121.237 121.237 123.115 -1.878 RESID 329 (A): HA 4.095 4.095 4.058 0.037 RESID 329 (A): C 179.243 179.243 178.914 0.329 RESID 329 (A): CA 55.933 55.933 55.144 0.789 RESID 329 (A): CB 19.428 19.428 18.607 0.821 RESID 329 (A): H 8.715 8.715 7.904 0.811 RESID 330 (K): N 116.644 116.644 119.545 -2.901 RESID 330 (K): HA 4.002 4.002 4.002 0.000 RESID 330 (K): C 178.390 178.390 178.495 -0.105 RESID 330 (K): CA 59.634 59.634 59.391 0.243 RESID 330 (K): CB 32.530 32.530 32.461 0.069 RESID 330 (K): H 7.876 7.876 7.893 -0.017 RESID 331 (Y): N 119.783 119.783 120.191 -0.408 RESID 331 (Y): HA 4.172 4.172 4.145 0.027 RESID 331 (Y): C 177.952 177.952 177.523 0.429 RESID 331 (Y): CA 61.009 61.009 61.025 -0.016 RESID 331 (Y): CB 38.258 38.258 38.407 -0.149 RESID 331 (Y): H 7.557 7.557 7.804 -0.247 RESID 332 (H): N 116.793 116.793 119.004 -2.211 RESID 332 (H): HA 4.228 4.228 3.849 0.379 RESID 332 (H): C 179.155 179.155 177.178 1.977 RESID 332 (H): CA 59.991 59.991 59.924 0.067 RESID 332 (H): CB 31.214 31.214 30.262 0.952 RESID 332 (H): H 8.215 8.215 8.009 0.206 RESID 333 (M): N 118.382 118.382 118.142 0.240 RESID 333 (M): HA 4.415 4.415 3.721 0.694 RESID 333 (M): C 178.846 178.846 178.312 0.534 RESID 333 (M): CA 58.202 58.202 59.006 -0.804 RESID 333 (M): CB 31.228 31.228 32.585 -1.357 RESID 333 (M): H 8.967 8.967 8.417 0.550 RESID 334 (Q): N 118.773 118.773 119.041 -0.268 RESID 334 (Q): HA 3.923 3.923 4.015 -0.092 RESID 334 (Q): C 178.366 178.366 178.292 0.074 RESID 334 (Q): CA 58.777 58.777 58.847 -0.070 RESID 334 (Q): CB 27.854 27.854 28.144 -0.290 RESID 334 (Q): H 8.243 8.243 8.135 0.108 RESID 335 (R): N 118.007 118.007 119.585 -1.578 RESID 335 (R): HA 3.993 3.993 4.066 -0.073 RESID 335 (R): C 180.309 180.309 178.798 1.511 RESID 335 (R): CA 59.572 59.572 58.148 1.424 RESID 335 (R): CB 30.014 30.014 29.421 0.593 RESID 335 (R): H 7.171 7.171 7.785 -0.614 RESID 336 (C): N 120.801 120.801 118.740 2.061 RESID 336 (C): HA 3.986 3.986 4.137 -0.151 RESID 336 (C): C 176.477 176.477 177.312 -0.835 RESID 336 (C): CA 65.132 65.132 63.343 1.789 RESID 336 (C): CB 26.911 26.911 27.517 -0.606 RESID 336 (C): H 8.413 8.413 8.068 0.345 RESID 337 (I): N 122.594 122.594 121.191 1.403 RESID 337 (I): HA 4.245 4.245 3.840 0.405 RESID 337 (I): C 180.573 180.573 178.811 1.762 RESID 337 (I): CA 64.660 64.660 65.500 -0.840 RESID 337 (I): CB 38.682 38.682 38.051 0.631 RESID 337 (I): H 8.384 8.384 7.988 0.396 RESID 338 (D): N 121.683 121.683 119.577 2.106 RESID 338 (D): HA 4.446 4.446 4.494 -0.048 RESID 338 (D): C 178.176 178.176 177.671 0.505 RESID 338 (D): CA 57.438 57.438 57.118 0.320 RESID 338 (D): CB 40.648 40.648 40.746 -0.098 RESID 338 (D): H 9.059 9.059 7.987 1.072 RESID 339 (S): N 110.406 110.406 112.040 -1.634 RESID 339 (S): HA 4.584 4.584 4.779 -0.195 RESID 339 (S): C 174.949 174.949 175.199 -0.250 RESID 339 (S): CA 58.648 58.648 57.871 0.777 RESID 339 (S): CB 65.489 65.489 63.404 2.085 RESID 339 (S): H 7.755 7.755 7.805 -0.050 RESID 340 (G): N 110.203 110.203 110.555 -0.352 RESID 340 (G): C 173.630 173.630 174.859 -1.229 RESID 340 (G): CA 45.450 45.450 46.595 -1.145 RESID 340 (G): H 7.728 7.728 7.613 0.115 RESID 341 (L): N 122.062 122.062 118.629 3.433 RESID 341 (L): HA 4.115 4.115 4.219 -0.104 RESID 341 (L): C 176.398 176.398 176.386 0.012 RESID 341 (L): CA 57.189 57.189 56.252 0.937 RESID 341 (L): CB 43.075 43.075 42.863 0.212 RESID 341 (L): H 8.034 8.034 7.993 0.041 RESID 342 (W): N 116.259 116.259 119.248 -2.989 RESID 342 (W): HA 4.964 4.964 4.854 0.110 RESID 342 (W): C 173.573 173.573 174.116 -0.543 RESID 342 (W): CA 55.522 55.522 56.720 -1.198 RESID 342 (W): CB 32.786 32.786 32.576 0.210 RESID 342 (W): H 7.433 7.433 7.360 0.073 RESID 343 (V): N 126.451 126.451 126.337 0.114 RESID 343 (V): HA 4.218 4.218 4.117 0.101 RESID 343 (V): H 7.896 7.896 7.707 0.189 RESID 345 (N): HA 4.646 4.646 4.560 0.086 RESID 345 (N): CA 53.794 53.794 53.912 -0.118 RESID 345 (N): CB 38.725 38.725 37.992 0.733 RESID 348 (A): N 124.716 124.716 125.619 -0.903 RESID 348 (A): HA 4.320 4.320 4.259 0.061 RESID 348 (A): C 178.059 178.059 177.280 0.779 RESID 348 (A): CA 52.867 52.867 52.459 0.408 RESID 348 (A): CB 19.128 19.128 19.154 -0.026 RESID 348 (A): H 8.637 8.637 8.214 0.423 RESID 349 (S): N 114.746 114.746 113.301 1.445 RESID 349 (S): HA 4.426 4.426 4.537 -0.111 RESID 349 (S): C 174.628 174.628 172.951 1.677 RESID 349 (S): CA 58.569 58.569 57.815 0.754 RESID 349 (S): CB 63.827 63.827 63.978 -0.151 RESID 349 (S): H 8.229 8.229 8.064 0.165 RESID 350 (E): N 122.713 122.713 124.129 -1.416 RESID 350 (E): HA 4.314 4.314 4.286 0.028 RESID 350 (E): C 176.101 176.101 175.741 0.360 RESID 350 (E): CA 56.415 56.415 56.694 -0.279 RESID 350 (E): CB 30.314 30.314 29.749 0.565 RESID 350 (E): H 8.308 8.308 8.457 -0.149 RESID 351 (A): N 125.143 125.143 126.810 -1.667 RESID 351 (A): HA 4.303 4.303 4.363 -0.060 RESID 351 (A): C 177.536 177.536 177.026 0.510 RESID 351 (A): CA 52.389 52.389 51.808 0.581 RESID 351 (A): CB 19.258 19.258 19.728 -0.470 RESID 351 (A): H 8.217 8.217 8.271 -0.054 RESID 352 (K): N 121.415 121.415 119.854 1.561 RESID 352 (K): HA 4.339 4.339 4.520 -0.181 RESID 352 (K): C 176.588 176.588 174.711 1.877 RESID 352 (K): CA 56.052 56.052 56.166 -0.114 RESID 352 (K): CB 33.241 33.241 33.602 -0.361 RESID 352 (K): H 8.322 8.322 8.387 -0.065 RESID 353 (E): N 122.517 122.517 122.991 -0.474 RESID 353 (E): HA 4.277 4.277 4.498 -0.221 RESID 353 (E): C 177.075 177.075 175.954 1.121 RESID 353 (E): CA 56.934 56.934 55.851 1.083 RESID 353 (E): CB 30.224 30.224 30.787 -0.563 RESID 353 (E): H 8.489 8.489 8.326 0.163 RESID 354 (G): N 110.658 110.658 109.320 1.338 RESID 354 (G): C 174.220 174.220 174.143 0.077 RESID 354 (G): CA 45.345 45.345 45.236 0.109 RESID 354 (G): H 8.515 8.515 8.422 0.093 RESID 355 (E): N 120.448 120.448 119.408 1.040 RESID 355 (E): HA 4.324 4.324 4.232 0.092 RESID 355 (E): C 176.604 176.604 175.666 0.938 RESID 355 (E): CA 56.393 56.393 56.683 -0.290 RESID 355 (E): CB 30.469 30.469 30.567 -0.098 RESID 355 (E): H 8.181 8.181 8.469 -0.288 RESID 356 (E): N 122.099 122.099 120.463 1.636 RESID 356 (E): HA 4.274 4.274 4.091 0.183 RESID 356 (E): C 176.172 176.172 174.620 1.552 RESID 356 (E): CA 56.549 56.549 56.283 0.266 RESID 356 (E): CB 30.260 30.260 29.231 1.029 RESID 356 (E): H 8.526 8.526 8.478 0.048 RESID 357 (A): N 125.548 125.548 124.547 1.001 RESID 357 (A): HA 4.370 4.370 4.592 -0.222 RESID 357 (A): C 177.938 177.938 177.025 0.913 RESID 357 (A): CA 52.506 52.506 51.902 0.604 RESID 357 (A): CB 19.585 19.585 18.729 0.856 RESID 357 (A): H 8.345 8.345 8.246 0.099 RESID 358 (G): N 108.542 108.542 112.869 -4.327 RESID 358 (G): CA 44.729 44.729 44.842 -0.113 RESID 358 (G): H 8.262 8.262 8.319 -0.057 RESID 359 (P): HA 4.438 4.438 4.378 0.060 RESID 359 (P): C 177.625 177.625 178.149 -0.524 RESID 359 (P): CA 63.793 63.793 63.236 0.557 RESID 359 (P): CB 32.217 32.217 32.364 -0.147 RESID 360 (G): N 109.322 109.322 108.930 0.392 RESID 360 (G): C 173.455 173.455 173.088 0.367 RESID 360 (G): CA 44.893 44.893 44.128 0.765 RESID 360 (G): H 8.422 8.422 7.897 0.525 RESID 361 (D): N 121.888 121.888 119.460 2.428 RESID 361 (D): H 8.132 8.132 8.362 -0.230 RESID 362 (P): HA 4.399 4.399 4.333 0.066 RESID 362 (P): C 177.280 177.280 177.225 0.055 RESID 362 (P): CA 63.756 63.756 64.012 -0.256 RESID 362 (P): CB 32.219 32.219 32.248 -0.029 RESID 363 (L): N 120.709 120.709 117.976 2.733 RESID 363 (L): HA 4.284 4.284 4.385 -0.101 RESID 363 (L): C 177.647 177.647 176.272 1.375 RESID 363 (L): CA 55.500 55.500 55.816 -0.316 RESID 363 (L): CB 41.776 41.776 42.249 -0.473 RESID 363 (L): H 8.370 8.370 7.760 0.610 RESID 364 (L): N 121.784 121.784 116.017 5.767 RESID 364 (L): HA 4.340 4.340 4.624 -0.284 RESID 364 (L): C 177.360 177.360 175.589 1.771 RESID 364 (L): CA 55.198 55.198 54.281 0.917 RESID 364 (L): CB 42.367 42.367 43.267 -0.900 RESID 364 (L): H 7.903 7.903 7.754 0.149 RESID 365 (E): N 121.066 121.066 122.011 -0.945 RESID 365 (E): HA 4.270 4.270 4.629 -0.359 RESID 365 (E): C 175.954 175.954 175.217 0.737 RESID 365 (E): CA 56.486 56.486 56.358 0.128 RESID 365 (E): CB 30.425 30.425 29.602 0.822 RESID 365 (E): H 8.104 8.104 8.980 -0.876 RESID 366 (A): N 124.942 124.942 123.740 1.202 RESID 366 (A): HA 4.328 4.328 4.800 -0.472 RESID 366 (A): C 177.335 177.335 175.875 1.460 RESID 366 (A): CA 52.361 52.361 51.572 0.789 RESID 366 (A): CB 19.323 19.323 20.256 -0.933 RESID 366 (A): H 8.155 8.155 8.114 0.041 RESID 367 (V): N 120.970 120.970 116.471 4.499 RESID 367 (V): HA 4.379 4.379 4.480 -0.101 RESID 367 (V): CA 59.851 59.851 60.131 -0.280 RESID 367 (V): H 8.016 8.016 8.118 -0.102 RESID 368 (P): HA 4.365 4.365 4.536 -0.171 RESID 368 (P): C 176.737 176.737 176.720 0.017 RESID 368 (P): CA 63.297 63.297 62.706 0.591 RESID 368 (P): CB 32.241 32.241 31.815 0.426 RESID 369 (K): N 122.406 122.406 125.296 -2.890 RESID 369 (K): HA 4.415 4.415 4.223 0.192 RESID 369 (K): C 177.024 177.024 176.303 0.721 RESID 369 (K): CA 56.111 56.111 56.282 -0.171 RESID 369 (K): CB 33.187 33.187 32.263 0.924 RESID 369 (K): H 8.469 8.469 8.371 0.098 RESID 370 (T): N 115.455 115.455 117.606 -2.151 RESID 370 (T): HA 4.389 4.389 4.355 0.034 RESID 370 (T): C 175.159 175.159 175.725 -0.566 RESID 370 (T): CA 61.871 61.871 62.236 -0.365 RESID 370 (T): CB 70.171 70.171 69.169 1.002 RESID 370 (T): H 8.358 8.358 8.167 0.191 RESID 371 (G): N 111.361 111.361 110.788 0.573 RESID 371 (G): C 173.914 173.914 174.442 -0.528 RESID 371 (G): CA 45.398 45.398 44.523 0.875 RESID 371 (G): H 8.543 8.543 8.264 0.279 RESID 372 (D): N 120.708 120.708 120.655 0.053 RESID 372 (D): HA 4.630 4.630 4.558 0.072 RESID 372 (D): C 176.463 176.463 176.089 0.374 RESID 372 (D): CA 54.334 54.334 54.083 0.251 RESID 372 (D): CB 41.165 41.165 41.247 -0.082 RESID 372 (D): H 8.270 8.270 8.203 0.067 RESID 373 (E): N 121.392 121.392 123.270 -1.878 RESID 373 (E): HA 4.251 4.251 4.063 0.188 RESID 373 (E): C 176.596 176.596 175.705 0.891 RESID 373 (E): CA 57.102 57.102 56.803 0.299 RESID 373 (E): CB 29.934 29.934 29.768 0.166 RESID 373 (E): H 8.517 8.517 8.636 -0.119 RESID 374 (K): N 121.569 121.569 120.685 0.884 RESID 374 (K): HA 4.285 4.285 4.158 0.127 RESID 374 (K): C 176.229 176.229 175.459 0.770 RESID 374 (K): CA 56.391 56.391 56.464 -0.073 RESID 374 (K): CB 33.069 33.069 32.099 0.970 RESID 374 (K): H 8.286 8.286 7.826 0.460 RESID 375 (D): N 121.544 121.544 121.826 -0.282 RESID 375 (D): HA 4.629 4.629 4.639 -0.010 RESID 375 (D): C 176.127 176.127 177.033 -0.906 RESID 375 (D): CA 54.434 54.434 54.326 0.108 RESID 375 (D): CB 40.918 40.918 40.838 0.080 RESID 375 (D): H 8.308 8.308 8.571 -0.263 RESID 376 (V): N 119.657 119.657 117.770 1.887 RESID 376 (V): HA 4.029 4.029 3.814 0.215 RESID 376 (V): C 176.114 176.114 176.093 0.021 RESID 376 (V): CA 61.988 61.988 64.224 -2.236 RESID 376 (V): CB 32.737 32.737 32.375 0.362 RESID 376 (V): H 8.015 8.015 7.807 0.208 RESID 377 (S): N 120.254 120.254 111.919 8.335 RESID 377 (S): HA 4.515 4.515 4.374 0.141 RESID 377 (S): C 173.607 173.607 173.565 0.042 RESID 377 (S): CA 58.450 58.450 58.082 0.368 RESID 377 (S): CB 63.987 63.987 64.037 -0.050 RESID 377 (S): H 8.416 8.416 8.067 0.349 N HA C CA CB H RESID 288 (G): 1.361 ----- ----- ----- ----- 0.022 RESID 289 (P): ----- 0.010 -0.007 0.653 -0.402 ----- RESID 290 (G): -0.079 ----- 0.123 0.418 ----- 0.748 RESID 291 (G): 0.206 ----- -0.311 0.544 ----- -0.471 RESID 292 (L): -2.682 -0.157 -0.636 -0.276 1.126 -0.504 RESID 293 (D): 0.622 0.034 ----- -1.607 0.079 0.073 RESID 294 (P): ----- -0.149 0.300 0.189 -0.531 ----- RESID 295 (V): 2.666 0.041 -0.271 -0.391 -0.259 0.260 RESID 296 (E): 0.440 0.038 1.851 -0.680 -0.004 -1.280 RESID 297 (V): -0.597 -0.274 1.098 1.038 -0.051 0.739 RESID 298 (Y): 1.928 -0.311 -0.270 0.349 -0.379 0.323 RESID 299 (E): 0.566 -0.506 -0.483 0.297 -0.272 0.030 RESID 300 (S): -0.673 -0.073 0.433 -0.167 1.274 0.008 RESID 301 (L): 2.283 -0.575 ----- 1.511 -1.844 0.082 RESID 302 (P): ----- -0.199 0.775 0.034 -0.582 ----- RESID 303 (E): 3.646 0.004 -0.969 -0.425 0.075 0.043 RESID 304 (E): -1.488 -0.048 0.449 0.221 0.001 0.756 RESID 305 (L): -5.289 0.371 -0.645 -0.752 1.260 -0.607 RESID 306 (Q): 2.033 -0.205 -0.334 0.825 -0.542 -0.305 RESID 307 (K): -4.910 0.020 0.376 -0.428 0.014 -0.407 RESID 308 (C): -4.630 0.023 0.643 0.332 1.476 -0.644 RESID 309 (F): -0.153 -0.146 -0.615 -0.316 -0.283 -0.548 RESID 310 (D): 1.364 -0.133 -0.194 -0.241 -0.576 0.480 RESID 311 (V): -1.772 0.042 -0.075 -0.322 0.623 -0.196 RESID 312 (K): 1.456 -0.329 -0.950 -0.486 -0.311 0.082 RESID 313 (D): -1.116 0.146 -0.078 0.837 3.132 -0.202 RESID 314 (V): -1.291 0.044 -0.020 -0.583 -0.227 0.785 RESID 315 (Q): 5.628 -0.091 -0.046 0.302 -0.169 0.070 RESID 316 (M): 2.068 -0.169 0.903 0.602 0.849 0.536 RESID 317 (L): -0.531 0.411 -1.226 0.639 0.371 0.011 RESID 318 (Q): -0.077 0.055 0.652 -0.077 0.091 -0.211 RESID 319 (D): 0.787 -0.061 0.814 0.082 0.001 0.554 RESID 320 (A): 1.909 0.006 2.114 0.490 0.044 1.009 RESID 321 (I): 0.771 0.015 1.687 0.804 1.054 1.173 RESID 322 (S): 1.959 0.059 -0.977 0.184 -0.281 -0.092 RESID 323 (K): 2.310 0.074 -0.999 -0.452 0.507 -0.365 RESID 324 (M): -1.437 0.032 -0.126 -0.480 3.066 -0.346 RESID 325 (D): 4.177 ----- ----- ----- 1.143 0.524 RESID 326 (P): ----- 0.023 0.872 -0.073 0.576 ----- RESID 327 (T): 0.779 -0.169 -0.028 0.739 -0.024 0.264 RESID 328 (D): 2.466 -0.017 -0.350 -0.625 0.460 -0.713 RESID 329 (A): -1.878 0.037 0.329 0.789 0.821 0.811 RESID 330 (K): -2.901 0.000 -0.105 0.243 0.069 -0.017 RESID 331 (Y): -0.408 0.027 0.429 -0.016 -0.149 -0.247 RESID 332 (H): -2.211 0.379 1.977 0.067 0.952 0.206 RESID 333 (M): 0.240 0.694 0.534 -0.804 -1.357 0.550 RESID 334 (Q): -0.268 -0.092 0.074 -0.070 -0.290 0.108 RESID 335 (R): -1.578 -0.073 1.511 1.424 0.593 -0.614 RESID 336 (C): 2.061 -0.151 -0.835 1.789 -0.606 0.345 RESID 337 (I): 1.403 0.405 1.762 -0.840 0.631 0.396 RESID 338 (D): 2.106 -0.048 0.505 0.320 -0.098 1.072 RESID 339 (S): -1.634 -0.195 -0.250 0.777 2.085 -0.050 RESID 340 (G): -0.352 ----- -1.229 -1.145 ----- 0.115 RESID 341 (L): 3.433 -0.104 0.012 0.937 0.212 0.041 RESID 342 (W): -2.989 0.110 -0.543 -1.198 0.210 0.073 RESID 343 (V): 0.114 0.101 ----- ----- ----- 0.189 RESID 345 (N): ----- 0.086 ----- -0.118 0.733 ----- RESID 348 (A): -0.903 0.061 0.779 0.408 -0.026 0.423 RESID 349 (S): 1.445 -0.111 1.677 0.754 -0.151 0.165 RESID 350 (E): -1.416 0.028 0.360 -0.279 0.565 -0.149 RESID 351 (A): -1.667 -0.060 0.510 0.581 -0.470 -0.054 RESID 352 (K): 1.561 -0.181 1.877 -0.114 -0.361 -0.065 RESID 353 (E): -0.474 -0.221 1.121 1.083 -0.563 0.163 RESID 354 (G): 1.338 ----- 0.077 0.109 ----- 0.093 RESID 355 (E): 1.040 0.092 0.938 -0.290 -0.098 -0.288 RESID 356 (E): 1.636 0.183 1.552 0.266 1.029 0.048 RESID 357 (A): 1.001 -0.222 0.913 0.604 0.856 0.099 RESID 358 (G): -4.327 ----- ----- -0.113 ----- -0.057 RESID 359 (P): ----- 0.060 -0.524 0.557 -0.147 ----- RESID 360 (G): 0.392 ----- 0.367 0.765 ----- 0.525 RESID 361 (D): 2.428 ----- ----- ----- ----- -0.230 RESID 362 (P): ----- 0.066 0.055 -0.256 -0.029 ----- RESID 363 (L): 2.733 -0.101 1.375 -0.316 -0.473 0.610 RESID 364 (L): 5.767 -0.284 1.771 0.917 -0.900 0.149 RESID 365 (E): -0.945 -0.359 0.737 0.128 0.822 -0.876 RESID 366 (A): 1.202 -0.472 1.460 0.789 -0.933 0.041 RESID 367 (V): 4.499 -0.101 ----- -0.280 ----- -0.102 RESID 368 (P): ----- -0.171 0.017 0.591 0.426 ----- RESID 369 (K): -2.890 0.192 0.721 -0.171 0.924 0.098 RESID 370 (T): -2.151 0.034 -0.566 -0.365 1.002 0.191 RESID 371 (G): 0.573 ----- -0.528 0.875 ----- 0.279 RESID 372 (D): 0.053 0.072 0.374 0.251 -0.082 0.067 RESID 373 (E): -1.878 0.188 0.891 0.299 0.166 -0.119 RESID 374 (K): 0.884 0.127 0.770 -0.073 0.970 0.460 RESID 375 (D): -0.282 -0.010 -0.906 0.108 0.080 -0.263 RESID 376 (V): 1.887 0.215 0.021 -2.236 0.362 0.208 RESID 377 (S): 8.335 0.141 0.042 0.368 -0.050 0.349 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 79 Average Difference: -0.376 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 94 Average Difference: -0.015 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 79 Average Difference: -0.325 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 84 Average Difference: -0.098 +/- 0.693 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 77 Average Difference: -0.221 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 79 Average Difference: -0.081 +/- 0.443 ppm