For BMRB entry 25883: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 121.801 -1.181 RESID 335 (L): HA 4.287 4.287 4.357 -0.070 RESID 335 (L): CA 55.162 55.162 55.501 -0.339 RESID 335 (L): CB 41.170 41.170 42.554 -1.384 RESID 335 (L): H 8.199 8.199 8.458 -0.259 RESID 336 (Y): N 126.786 126.786 127.031 -0.245 RESID 336 (Y): HA 4.089 4.089 4.108 -0.019 RESID 336 (Y): CA 61.763 61.763 61.935 -0.172 RESID 336 (Y): CB 38.965 38.965 38.848 0.117 RESID 336 (Y): H 8.905 8.905 9.286 -0.381 RESID 337 (S): N 111.277 111.277 111.924 -0.647 RESID 337 (S): HA 4.027 4.027 4.194 -0.167 RESID 337 (S): CA 59.545 59.545 60.354 -0.809 RESID 337 (S): CB 62.530 62.530 62.600 -0.070 RESID 337 (S): H 9.291 9.291 8.579 0.712 RESID 338 (S): N 115.966 115.966 115.730 0.236 RESID 338 (S): HA 4.511 4.511 4.448 0.063 RESID 338 (S): CA 58.349 58.349 58.466 -0.117 RESID 338 (S): CB 63.785 63.785 63.789 -0.004 RESID 338 (S): H 7.519 7.519 7.596 -0.077 RESID 339 (L): N 124.049 124.049 123.742 0.307 RESID 339 (L): CA 53.084 53.084 53.505 -0.421 RESID 339 (L): CB 41.356 41.356 41.176 0.180 RESID 339 (L): H 7.593 7.593 7.126 0.467 RESID 341 (P): HA 4.033 4.033 4.148 -0.115 RESID 341 (P): CA 65.596 65.596 65.150 0.446 RESID 341 (P): CB 31.370 31.370 31.419 -0.049 RESID 342 (A): N 117.577 117.577 120.966 -3.389 RESID 342 (A): HA 4.194 4.194 4.093 0.101 RESID 342 (A): CA 54.703 54.703 54.961 -0.258 RESID 342 (A): CB 18.052 18.052 18.062 -0.010 RESID 342 (A): H 8.656 8.656 8.548 0.108 RESID 343 (K): N 117.177 117.177 117.901 -0.724 RESID 343 (K): HA 4.341 4.341 4.128 0.213 RESID 343 (K): CA 56.547 56.547 58.657 -2.110 RESID 343 (K): CB 31.345 31.345 32.230 -0.885 RESID 343 (K): H 7.273 7.273 7.636 -0.363 RESID 344 (R): N 118.906 118.906 119.188 -0.282 RESID 344 (R): HA 3.870 3.870 4.311 -0.441 RESID 344 (R): CA 59.977 59.977 59.310 0.667 RESID 344 (R): CB 29.711 29.711 30.129 -0.418 RESID 344 (R): H 7.583 7.583 7.483 0.100 RESID 345 (E): N 117.580 117.580 119.401 -1.821 RESID 345 (E): HA 3.956 3.956 4.068 -0.112 RESID 345 (E): CA 59.016 59.016 59.570 -0.554 RESID 345 (E): CB 29.000 29.000 29.077 -0.077 RESID 345 (E): H 8.221 8.221 8.526 -0.305 RESID 346 (E): N 119.310 119.310 119.480 -0.170 RESID 346 (E): HA 4.039 4.039 4.151 -0.112 RESID 346 (E): CA 59.074 59.074 59.091 -0.017 RESID 346 (E): CB 29.385 29.385 29.318 0.067 RESID 346 (E): H 7.372 7.372 7.596 -0.224 RESID 347 (V): N 119.380 119.380 119.817 -0.437 RESID 347 (V): HA 3.503 3.503 3.711 -0.208 RESID 347 (V): CA 66.670 66.670 66.637 0.033 RESID 347 (V): CB 31.000 31.000 31.051 -0.051 RESID 347 (V): H 7.974 7.974 7.889 0.085 RESID 348 (E): N 116.894 116.894 119.611 -2.717 RESID 348 (E): HA 3.565 3.565 3.958 -0.393 RESID 348 (E): CA 59.438 59.438 59.990 -0.552 RESID 348 (E): CB 28.833 28.833 29.283 -0.450 RESID 348 (E): H 8.054 8.054 8.032 0.022 RESID 349 (K): N 116.820 116.820 119.859 -3.039 RESID 349 (K): HA 4.032 4.032 4.036 -0.004 RESID 349 (K): CA 58.827 58.827 59.206 -0.379 RESID 349 (K): CB 32.188 32.188 32.344 -0.156 RESID 349 (K): H 7.818 7.818 8.155 -0.337 RESID 350 (L): N 119.412 119.412 119.981 -0.569 RESID 350 (L): HA 4.214 4.214 4.036 0.178 RESID 350 (L): CA 56.421 56.421 58.305 -1.884 RESID 350 (L): CB 42.000 42.000 42.056 -0.056 RESID 350 (L): H 7.922 7.922 8.277 -0.355 RESID 351 (L): N 117.000 117.000 118.462 -1.462 RESID 351 (L): HA 4.322 4.322 4.237 0.085 RESID 351 (L): CA 54.455 54.455 57.477 -3.022 RESID 351 (L): CB 42.453 42.453 41.926 0.527 RESID 351 (L): H 7.519 7.519 7.687 -0.168 RESID 352 (N): N 122.679 122.679 115.976 6.703 RESID 352 (N): HA 4.640 4.640 4.523 0.117 RESID 352 (N): CA 54.573 54.573 55.516 -0.943 RESID 352 (N): CB 41.100 41.100 39.078 2.022 RESID 352 (N): H 7.237 7.237 8.559 -1.322 RESID 353 (G): N 115.977 115.977 106.717 9.260 RESID 353 (G): CA 45.340 45.340 45.098 0.242 RESID 353 (G): H 8.638 8.638 8.197 0.441 RESID 354 (S): N 117.878 117.878 117.370 0.508 RESID 354 (S): HA 4.640 4.640 4.539 0.101 RESID 354 (S): CA 58.437 58.437 59.330 -0.893 RESID 354 (S): CB 64.586 64.586 64.774 -0.188 RESID 354 (S): H 8.800 8.800 8.212 0.588 RESID 355 (A): N 122.760 122.760 122.393 0.367 RESID 355 (A): HA 4.551 4.551 4.525 0.026 RESID 355 (A): CA 52.133 52.133 52.331 -0.198 RESID 355 (A): CB 17.908 17.908 20.403 -2.495 RESID 355 (A): H 8.404 8.404 7.616 0.788 RESID 356 (G): N 107.748 107.748 108.786 -1.038 RESID 356 (G): CA 45.200 45.200 45.345 -0.145 RESID 356 (G): H 8.379 8.379 8.698 -0.319 RESID 357 (D): N 117.021 117.021 119.000 -1.979 RESID 357 (D): HA 4.545 4.545 4.522 0.022 RESID 357 (D): CA 53.839 53.839 55.954 -2.115 RESID 357 (D): CB 40.902 40.902 40.402 0.500 RESID 357 (D): H 8.260 8.260 8.255 0.005 RESID 358 (T): N 118.470 118.470 112.246 6.224 RESID 358 (T): HA 3.796 3.796 4.119 -0.323 RESID 358 (T): CA 67.200 67.200 65.295 1.905 RESID 358 (T): CB 67.500 67.500 68.507 -1.008 RESID 358 (T): H 8.130 8.130 8.220 -0.090 RESID 359 (W): N 118.128 118.128 121.700 -3.572 RESID 359 (W): HA 3.965 3.965 4.354 -0.389 RESID 359 (W): CA 59.400 59.400 58.862 0.538 RESID 359 (W): CB 26.700 26.700 28.080 -1.380 RESID 359 (W): H 8.612 8.612 8.025 0.587 RESID 360 (R): N 122.540 122.540 119.938 2.602 RESID 360 (R): HA 3.013 3.013 3.175 -0.162 RESID 360 (R): CA 58.952 58.952 59.207 -0.255 RESID 360 (R): CB 28.955 28.955 29.145 -0.190 RESID 360 (R): H 6.248 6.248 7.036 -0.788 RESID 361 (H): N 120.330 120.330 118.302 2.028 RESID 361 (H): HA 4.390 4.390 4.238 0.152 RESID 361 (H): CA 57.400 57.400 59.732 -2.332 RESID 361 (H): CB 29.820 29.820 29.953 -0.133 RESID 361 (H): H 7.262 7.262 7.484 -0.222 RESID 362 (L): N 120.602 120.602 120.349 0.253 RESID 362 (L): HA 3.818 3.818 3.828 -0.010 RESID 362 (L): CA 57.317 57.317 58.244 -0.927 RESID 362 (L): CB 41.430 41.430 41.471 -0.041 RESID 362 (L): H 8.428 8.428 8.459 -0.031 RESID 363 (A): N 119.079 119.079 120.703 -1.624 RESID 363 (A): HA 3.858 3.858 4.121 -0.263 RESID 363 (A): CA 55.239 55.239 55.415 -0.176 RESID 363 (A): CB 18.300 18.300 18.035 0.265 RESID 363 (A): H 8.458 8.458 8.433 0.025 RESID 364 (G): N 103.410 103.410 106.631 -3.221 RESID 364 (G): CA 46.610 46.610 47.129 -0.519 RESID 364 (G): H 7.645 7.645 8.105 -0.460 RESID 365 (E): N 122.343 122.343 120.193 2.150 RESID 365 (E): HA 4.324 4.324 4.246 0.078 RESID 365 (E): CA 57.269 57.269 57.506 -0.237 RESID 365 (E): CB 29.341 29.341 29.348 -0.007 RESID 365 (E): H 7.781 7.781 7.775 0.006 RESID 366 (L): N 117.720 117.720 117.815 -0.095 RESID 366 (L): HA 4.386 4.386 4.208 0.178 RESID 366 (L): CA 54.200 54.200 55.716 -1.516 RESID 366 (L): CB 41.000 41.000 42.170 -1.170 RESID 366 (L): H 7.866 7.866 8.387 -0.521 RESID 367 (G): N 105.723 105.723 106.396 -0.673 RESID 367 (G): CA 45.093 45.093 45.441 -0.347 RESID 367 (G): H 7.654 7.654 7.414 0.240 RESID 368 (Y): N 119.660 119.660 119.564 0.096 RESID 368 (Y): HA 4.503 4.503 4.253 0.250 RESID 368 (Y): CA 59.116 59.116 59.598 -0.482 RESID 368 (Y): CB 38.346 38.346 38.936 -0.590 RESID 368 (Y): H 7.992 7.992 7.974 0.018 RESID 369 (Q): N 123.038 123.038 123.548 -0.510 RESID 369 (Q): CA 53.635 53.635 55.563 -1.928 RESID 369 (Q): CB 27.487 27.487 28.724 -1.237 RESID 369 (Q): H 9.687 9.687 8.658 1.029 RESID 370 (P): HA 4.122 4.122 4.290 -0.168 RESID 370 (P): CA 66.461 66.461 65.290 1.171 RESID 370 (P): CB 31.693 31.693 31.858 -0.165 RESID 371 (E): N 116.210 116.210 117.116 -0.906 RESID 371 (E): HA 4.175 4.175 3.958 0.217 RESID 371 (E): CA 58.905 58.905 59.340 -0.435 RESID 371 (E): CB 28.059 28.059 28.194 -0.135 RESID 371 (E): H 9.512 9.512 8.878 0.634 RESID 372 (H): N 120.015 120.015 119.006 1.009 RESID 372 (H): HA 4.541 4.541 3.957 0.584 RESID 372 (H): CA 57.164 57.164 59.224 -2.060 RESID 372 (H): CB 32.172 32.172 29.842 2.330 RESID 372 (H): H 7.544 7.544 7.661 -0.117 RESID 373 (I): N 120.084 120.084 120.723 -0.639 RESID 373 (I): HA 3.799 3.799 3.900 -0.101 RESID 373 (I): CA 65.618 65.618 65.717 -0.099 RESID 373 (I): CB 37.723 37.723 37.749 -0.026 RESID 373 (I): H 7.991 7.991 7.536 0.455 RESID 374 (D): N 117.700 117.700 120.649 -2.949 RESID 374 (D): HA 4.581 4.581 4.498 0.083 RESID 374 (D): CA 56.877 56.877 57.187 -0.310 RESID 374 (D): CB 40.500 40.500 40.398 0.102 RESID 374 (D): H 8.123 8.123 7.914 0.209 RESID 375 (S): N 115.183 115.183 116.006 -0.823 RESID 375 (S): HA 4.271 4.271 3.272 0.999 RESID 375 (S): CA 61.109 61.109 60.572 0.537 RESID 375 (S): CB 62.318 62.318 62.866 -0.548 RESID 375 (S): H 7.578 7.578 7.880 -0.302 RESID 376 (F): N 120.100 120.100 120.662 -0.562 RESID 376 (F): HA 4.553 4.553 4.173 0.380 RESID 376 (F): CA 58.171 58.171 59.255 -1.084 RESID 376 (F): CB 38.166 38.166 38.023 0.143 RESID 376 (F): H 7.789 7.789 8.141 -0.352 RESID 377 (T): N 110.223 110.223 110.552 -0.329 RESID 377 (T): HA 3.927 3.927 4.106 -0.179 RESID 377 (T): CA 65.098 65.098 63.474 1.623 RESID 377 (T): CB 69.327 69.327 68.255 1.072 RESID 377 (T): H 7.729 7.729 7.868 -0.139 RESID 378 (H): N 116.200 116.200 119.252 -3.052 RESID 378 (H): HA 4.674 4.674 4.434 0.240 RESID 378 (H): CA 55.407 55.407 57.497 -2.090 RESID 378 (H): CB 28.915 28.915 29.510 -0.595 RESID 378 (H): H 7.560 7.560 7.525 0.035 RESID 379 (E): N 119.598 119.598 118.518 1.080 RESID 379 (E): HA 4.232 4.232 4.563 -0.331 RESID 379 (E): CA 54.968 54.968 55.104 -0.136 RESID 379 (E): CB 29.600 29.600 31.734 -2.134 RESID 379 (E): H 7.239 7.239 7.543 -0.304 RESID 380 (A): N 123.263 123.263 125.388 -2.125 RESID 380 (A): HA 4.050 4.050 4.172 -0.122 RESID 380 (A): CA 54.353 54.353 53.953 0.400 RESID 380 (A): CB 17.785 17.785 18.752 -0.966 RESID 380 (A): H 8.615 8.615 8.479 0.136 RESID 381 (C): N 114.630 114.630 117.601 -2.971 RESID 381 (C): CA 55.050 55.050 55.712 -0.662 RESID 381 (C): CB 26.522 26.522 27.783 -1.261 RESID 381 (C): H 7.984 7.984 7.941 0.043 RESID 382 (P): HA 3.550 3.550 4.106 -0.556 RESID 382 (P): CA 65.600 65.600 64.844 0.756 RESID 382 (P): CB 30.200 30.200 31.061 -0.861 RESID 383 (V): N 114.730 114.730 118.658 -3.928 RESID 383 (V): HA 3.498 3.498 3.386 0.112 RESID 383 (V): CA 65.300 65.300 65.098 0.202 RESID 383 (V): CB 30.500 30.500 31.464 -0.964 RESID 383 (V): H 8.277 8.277 7.633 0.644 RESID 384 (R): N 120.648 120.648 119.269 1.379 RESID 384 (R): HA 3.848 3.848 3.973 -0.125 RESID 384 (R): CA 58.860 58.860 59.629 -0.769 RESID 384 (R): CB 29.954 29.954 29.326 0.628 RESID 384 (R): H 7.175 7.175 7.937 -0.762 RESID 385 (A): N 121.939 121.939 122.477 -0.538 RESID 385 (A): HA 4.080 4.080 4.143 -0.063 RESID 385 (A): CA 54.156 54.156 54.518 -0.362 RESID 385 (A): CB 17.991 17.991 18.356 -0.365 RESID 385 (A): H 7.261 7.261 7.342 -0.081 RESID 386 (L): N 120.970 120.970 120.201 0.769 RESID 386 (L): HA 2.927 2.927 2.763 0.164 RESID 386 (L): CA 57.093 57.093 57.357 -0.264 RESID 386 (L): CB 41.070 41.070 41.492 -0.422 RESID 386 (L): H 8.089 8.089 7.796 0.293 RESID 387 (L): N 117.580 117.580 117.494 0.086 RESID 387 (L): HA 4.109 4.109 3.854 0.255 RESID 387 (L): CA 57.554 57.554 57.773 -0.219 RESID 387 (L): CB 40.516 40.516 41.333 -0.817 RESID 387 (L): H 8.125 8.125 8.204 -0.079 RESID 388 (A): N 120.669 120.669 122.096 -1.427 RESID 388 (A): HA 4.195 4.195 4.041 0.154 RESID 388 (A): CA 54.459 54.459 55.229 -0.770 RESID 388 (A): CB 17.646 17.646 18.179 -0.533 RESID 388 (A): H 8.091 8.091 7.816 0.275 RESID 389 (S): N 112.108 112.108 113.281 -1.173 RESID 389 (S): HA 4.447 4.447 4.431 0.016 RESID 389 (S): CA 60.185 60.185 60.529 -0.344 RESID 389 (S): CB 62.911 62.911 63.630 -0.719 RESID 389 (S): H 7.499 7.499 8.120 -0.621 RESID 390 (W): N 125.617 125.617 123.758 1.859 RESID 390 (W): HA 4.368 4.368 4.754 -0.386 RESID 390 (W): CA 61.155 61.155 60.632 0.523 RESID 390 (W): CB 27.869 27.869 29.686 -1.817 RESID 390 (W): H 9.069 9.069 8.319 0.750 RESID 391 (A): N 114.620 114.620 121.276 -6.656 RESID 391 (A): HA 3.702 3.702 4.080 -0.378 RESID 391 (A): CA 53.000 53.000 54.838 -1.838 RESID 391 (A): CB 18.826 18.826 18.627 0.199 RESID 391 (A): H 8.398 8.398 8.255 0.143 RESID 392 (T): N 106.581 106.581 108.062 -1.481 RESID 392 (T): HA 4.263 4.263 4.172 0.091 RESID 392 (T): CA 62.419 62.419 62.820 -0.401 RESID 392 (T): CB 69.357 69.357 68.465 0.893 RESID 392 (T): H 7.312 7.312 7.716 -0.404 RESID 393 (Q): N 121.010 121.010 120.374 0.636 RESID 393 (Q): HA 4.364 4.364 4.602 -0.238 RESID 393 (Q): CA 55.177 55.177 54.449 0.728 RESID 393 (Q): CB 29.473 29.473 31.837 -2.364 RESID 393 (Q): H 7.731 7.731 7.639 0.092 RESID 394 (D): N 121.350 121.350 123.375 -2.025 RESID 394 (D): HA 4.307 4.307 4.318 -0.011 RESID 394 (D): CA 55.700 55.700 56.280 -0.580 RESID 394 (D): CB 40.139 40.139 40.483 -0.344 RESID 394 (D): H 8.630 8.630 8.708 -0.078 RESID 395 (S): N 108.736 108.736 114.422 -5.686 RESID 395 (S): HA 4.133 4.133 4.137 -0.004 RESID 395 (S): CA 56.721 56.721 59.638 -2.917 RESID 395 (S): CB 62.513 62.513 62.826 -0.313 RESID 395 (S): H 7.512 7.512 8.027 -0.515 RESID 396 (A): N 127.664 127.664 124.347 3.317 RESID 396 (A): HA 4.014 4.014 2.013 2.001 RESID 396 (A): CA 51.709 51.709 50.857 0.852 RESID 396 (A): CB 15.916 15.916 17.451 -1.536 RESID 396 (A): H 7.138 7.138 7.197 -0.059 RESID 397 (T): N 115.030 115.030 111.986 3.044 RESID 397 (T): HA 4.734 4.734 4.461 0.273 RESID 397 (T): CA 59.224 59.224 61.694 -2.470 RESID 397 (T): CB 70.910 70.910 70.326 0.584 RESID 397 (T): H 7.861 7.861 7.436 0.425 RESID 398 (L): N 122.203 122.203 124.796 -2.593 RESID 398 (L): HA 4.413 4.413 4.146 0.267 RESID 398 (L): CA 58.124 58.124 58.768 -0.644 RESID 398 (L): CB 40.883 40.883 41.105 -0.223 RESID 398 (L): H 8.872 8.872 9.055 -0.183 RESID 399 (D): N 116.966 116.966 119.236 -2.270 RESID 399 (D): HA 4.391 4.391 4.305 0.086 RESID 399 (D): CA 57.532 57.532 58.414 -0.882 RESID 399 (D): CB 40.474 40.474 40.161 0.313 RESID 399 (D): H 8.698 8.698 8.689 0.009 RESID 400 (A): N 123.237 123.237 122.223 1.014 RESID 400 (A): HA 4.318 4.318 4.266 0.052 RESID 400 (A): CA 54.662 54.662 54.899 -0.237 RESID 400 (A): CB 18.172 18.172 18.709 -0.537 RESID 400 (A): H 8.261 8.261 7.612 0.649 RESID 401 (L): N 121.846 121.846 120.489 1.357 RESID 401 (L): HA 3.849 3.849 3.943 -0.094 RESID 401 (L): CA 57.556 57.556 57.995 -0.439 RESID 401 (L): CB 40.962 40.962 42.237 -1.275 RESID 401 (L): H 8.061 8.061 8.125 -0.064 RESID 402 (L): N 117.731 117.731 118.632 -0.901 RESID 402 (L): HA 3.899 3.899 3.899 -0.000 RESID 402 (L): CA 57.721 57.721 58.021 -0.300 RESID 402 (L): CB 40.318 40.318 41.468 -1.150 RESID 402 (L): H 8.725 8.725 8.673 0.052 RESID 403 (A): N 120.019 120.019 121.435 -1.416 RESID 403 (A): HA 4.053 4.053 3.941 0.112 RESID 403 (A): CA 54.783 54.783 55.156 -0.373 RESID 403 (A): CB 17.572 17.572 17.929 -0.357 RESID 403 (A): H 8.141 8.141 7.847 0.294 RESID 404 (A): N 121.270 121.270 121.832 -0.562 RESID 404 (A): HA 3.890 3.890 3.967 -0.077 RESID 404 (A): CA 54.978 54.978 54.881 0.097 RESID 404 (A): CB 18.378 18.378 18.454 -0.076 RESID 404 (A): H 7.646 7.646 7.794 -0.148 RESID 405 (L): N 116.562 116.562 118.981 -2.419 RESID 405 (L): HA 3.914 3.914 3.776 0.138 RESID 405 (L): CA 56.776 56.776 58.147 -1.371 RESID 405 (L): CB 41.409 41.409 41.664 -0.255 RESID 405 (L): H 8.128 8.128 8.273 -0.145 RESID 406 (R): N 118.370 118.370 118.585 -0.215 RESID 406 (R): HA 3.884 3.884 4.039 -0.155 RESID 406 (R): CA 59.766 59.766 59.075 0.691 RESID 406 (R): CB 29.391 29.391 29.640 -0.249 RESID 406 (R): H 8.036 8.036 8.263 -0.227 RESID 407 (R): N 120.166 120.166 120.157 0.009 RESID 407 (R): HA 4.146 4.146 4.154 -0.008 RESID 407 (R): CA 59.735 59.735 58.808 0.927 RESID 407 (R): CB 29.985 29.985 29.960 0.025 RESID 407 (R): H 7.885 7.885 7.891 -0.006 RESID 408 (I): N 110.667 110.667 113.014 -2.347 RESID 408 (I): HA 4.603 4.603 4.290 0.313 RESID 408 (I): CA 60.840 60.840 60.944 -0.104 RESID 408 (I): CB 36.543 36.543 37.466 -0.923 RESID 408 (I): H 7.353 7.353 7.702 -0.349 RESID 409 (Q): N 113.809 113.809 116.091 -2.282 RESID 409 (Q): HA 4.012 4.012 3.942 0.070 RESID 409 (Q): CA 56.594 56.594 57.310 -0.716 RESID 409 (Q): CB 24.903 24.903 26.013 -1.110 RESID 409 (Q): H 7.744 7.744 7.698 0.046 RESID 410 (R): N 117.456 117.456 117.946 -0.490 RESID 410 (R): HA 5.081 5.081 4.561 0.520 RESID 410 (R): CA 51.126 51.126 54.260 -3.134 RESID 410 (R): CB 26.929 26.929 30.103 -3.174 RESID 410 (R): H 8.083 8.083 8.171 -0.088 RESID 411 (A): N 123.150 123.150 123.071 0.079 RESID 411 (A): HA 3.930 3.930 3.919 0.011 RESID 411 (A): CA 54.428 54.428 54.772 -0.344 RESID 411 (A): CB 18.007 18.007 18.598 -0.591 RESID 411 (A): H 8.132 8.132 8.220 -0.088 RESID 412 (D): N 116.480 116.480 118.488 -2.008 RESID 412 (D): HA 4.310 4.310 4.342 -0.032 RESID 412 (D): CA 55.810 55.810 57.168 -1.358 RESID 412 (D): CB 38.466 38.466 40.661 -2.195 RESID 412 (D): H 8.995 8.995 8.382 0.613 RESID 413 (L): N 120.767 120.767 120.191 0.576 RESID 413 (L): HA 4.221 4.221 4.076 0.145 RESID 413 (L): CA 56.399 56.399 57.411 -1.012 RESID 413 (L): CB 41.702 41.702 42.133 -0.431 RESID 413 (L): H 7.520 7.520 7.685 -0.165 RESID 414 (V): N 117.918 117.918 119.489 -1.571 RESID 414 (V): HA 3.550 3.550 3.579 -0.029 RESID 414 (V): CA 65.989 65.989 66.739 -0.750 RESID 414 (V): CB 31.317 31.317 30.674 0.643 RESID 414 (V): H 7.287 7.287 7.437 -0.150 RESID 415 (E): N 118.646 118.646 120.143 -1.497 RESID 415 (E): HA 4.020 4.020 3.922 0.098 RESID 415 (E): CA 58.907 58.907 60.031 -1.124 RESID 415 (E): CB 28.880 28.880 29.432 -0.552 RESID 415 (E): H 8.017 8.017 7.981 0.036 RESID 416 (S): N 113.601 113.601 115.747 -2.146 RESID 416 (S): HA 4.313 4.313 4.102 0.211 RESID 416 (S): CA 60.967 60.967 61.775 -0.808 RESID 416 (S): CB 62.950 62.950 63.104 -0.154 RESID 416 (S): H 7.718 7.718 7.916 -0.198 RESID 417 (L): N 120.719 120.719 121.756 -1.037 RESID 417 (L): HA 4.249 4.249 4.044 0.205 RESID 417 (L): CA 56.530 56.530 57.650 -1.120 RESID 417 (L): CB 42.773 42.773 42.024 0.749 RESID 417 (L): H 7.866 7.866 8.106 -0.240 RESID 418 (C): N 115.958 115.958 118.066 -2.108 RESID 418 (C): HA 4.547 4.547 4.052 0.495 RESID 418 (C): CA 59.395 59.395 63.789 -4.394 RESID 418 (C): CB 27.706 27.706 27.563 0.143 RESID 418 (C): H 7.895 7.895 8.207 -0.312 RESID 419 (S): N 116.649 116.649 116.191 0.458 RESID 419 (S): HA 4.468 4.468 4.223 0.245 RESID 419 (S): CA 58.500 58.500 61.401 -2.901 RESID 419 (S): CB 63.543 63.543 62.986 0.556 RESID 419 (S): H 7.874 7.874 8.550 -0.676 RESID 420 (E): N 122.588 122.588 118.777 3.811 RESID 420 (E): HA 4.398 4.398 4.510 -0.112 RESID 420 (E): CA 56.280 56.280 56.789 -0.510 RESID 420 (E): CB 29.906 29.906 29.764 0.142 RESID 420 (E): H 8.455 8.455 7.637 0.818 RESID 421 (S): N 116.577 116.577 115.440 1.137 RESID 421 (S): HA 4.544 4.544 4.302 0.242 RESID 421 (S): CA 58.123 58.123 60.340 -2.216 RESID 421 (S): CB 63.468 63.468 63.144 0.324 RESID 421 (S): H 8.347 8.347 7.791 0.556 RESID 422 (T): N 115.750 115.750 115.707 0.043 RESID 422 (T): HA 4.400 4.400 4.311 0.089 RESID 422 (T): CA 61.459 61.459 61.832 -0.373 RESID 422 (T): CB 69.302 69.302 68.699 0.603 RESID 422 (T): H 8.170 8.170 8.089 0.081 RESID 423 (A): N 126.283 126.283 124.694 1.589 RESID 423 (A): HA 4.430 4.430 4.207 0.223 RESID 423 (A): CA 52.251 52.251 52.695 -0.444 RESID 423 (A): CB 18.917 18.917 19.317 -0.400 RESID 423 (A): H 8.257 8.257 7.702 0.555 RESID 424 (T): N 113.037 113.037 114.051 -1.014 RESID 424 (T): HA 4.379 4.379 4.440 -0.061 RESID 424 (T): CA 61.184 61.184 62.477 -1.294 RESID 424 (T): CB 69.503 69.503 69.159 0.344 RESID 424 (T): H 8.085 8.085 8.279 -0.194 RESID 425 (S): N 119.377 119.377 119.387 -0.010 RESID 425 (S): CA 55.912 55.912 56.896 -0.984 RESID 425 (S): CB 63.141 63.141 63.833 -0.692 RESID 425 (S): H 8.236 8.236 8.073 0.163 RESID 426 (P): HA 4.520 4.520 4.549 -0.029 RESID 426 (P): CA 63.158 63.158 63.296 -0.138 RESID 426 (P): CB 31.588 31.588 32.467 -0.879 N HA C CA CB H RESID 336 (Y): -0.245 -0.019 ----- -0.172 0.117 -0.381 RESID 337 (S): -0.647 -0.167 ----- -0.809 -0.070 0.712 RESID 338 (S): 0.236 0.063 ----- -0.117 -0.004 -0.077 RESID 339 (L): 0.307 ----- ----- -0.421 0.180 0.467 RESID 341 (P): ----- -0.115 ----- 0.446 -0.049 ----- RESID 342 (A): -3.389 0.101 ----- -0.258 -0.010 0.108 RESID 343 (K): -0.724 0.213 ----- -2.110 -0.885 -0.363 RESID 344 (R): -0.282 -0.441 ----- 0.667 -0.418 0.100 RESID 345 (E): -1.821 -0.112 ----- -0.554 -0.077 -0.305 RESID 346 (E): -0.170 -0.112 ----- -0.017 0.067 -0.224 RESID 347 (V): -0.437 -0.208 ----- 0.033 -0.051 0.085 RESID 348 (E): -2.717 -0.393 ----- -0.552 -0.450 0.022 RESID 349 (K): -3.039 -0.004 ----- -0.379 -0.156 -0.337 RESID 350 (L): -0.569 0.178 ----- -1.884 -0.056 -0.355 RESID 351 (L): -1.462 0.085 ----- -3.022 0.527 -0.168 RESID 352 (N): 6.703 0.117 ----- -0.943 2.022 -1.322 RESID 353 (G): 9.260 ----- ----- 0.242 ----- 0.441 RESID 354 (S): 0.508 0.101 ----- -0.893 -0.188 0.588 RESID 355 (A): 0.367 0.026 ----- -0.198 -2.495 0.788 RESID 356 (G): -1.038 ----- ----- -0.145 ----- -0.319 RESID 357 (D): -1.979 0.022 ----- -2.115 0.500 0.005 RESID 358 (T): 6.224 -0.323 ----- 1.905 -1.008 -0.090 RESID 359 (W): -3.572 -0.389 ----- 0.538 -1.380 0.587 RESID 360 (R): 2.602 -0.162 ----- -0.255 -0.190 -0.788 RESID 361 (H): 2.028 0.152 ----- -2.332 -0.133 -0.222 RESID 362 (L): 0.253 -0.010 ----- -0.927 -0.041 -0.031 RESID 363 (A): -1.624 -0.263 ----- -0.176 0.265 0.025 RESID 364 (G): -3.221 ----- ----- -0.519 ----- -0.460 RESID 365 (E): 2.150 0.078 ----- -0.237 -0.007 0.006 RESID 366 (L): -0.095 0.178 ----- -1.516 -1.170 -0.521 RESID 367 (G): -0.673 ----- ----- -0.347 ----- 0.240 RESID 368 (Y): 0.096 0.250 ----- -0.482 -0.590 0.018 RESID 369 (Q): -0.510 ----- ----- -1.928 -1.237 1.029 RESID 370 (P): ----- -0.168 ----- 1.171 -0.165 ----- RESID 371 (E): -0.906 0.217 ----- -0.435 -0.135 0.634 RESID 372 (H): 1.009 0.584 ----- -2.060 2.330 -0.117 RESID 373 (I): -0.639 -0.101 ----- -0.099 -0.026 0.455 RESID 374 (D): -2.949 0.083 ----- -0.310 0.102 0.209 RESID 375 (S): -0.823 0.999 ----- 0.537 -0.548 -0.302 RESID 376 (F): -0.562 0.380 ----- -1.084 0.143 -0.352 RESID 377 (T): -0.329 -0.179 ----- 1.623 1.072 -0.139 RESID 378 (H): -3.052 0.240 ----- -2.090 -0.595 0.035 RESID 379 (E): 1.080 -0.331 ----- -0.136 -2.134 -0.304 RESID 380 (A): -2.125 -0.122 ----- 0.400 -0.966 0.136 RESID 381 (C): -2.971 ----- ----- -0.662 -1.261 0.043 RESID 382 (P): ----- -0.556 ----- 0.756 -0.861 ----- RESID 383 (V): -3.928 0.112 ----- 0.202 -0.964 0.644 RESID 384 (R): 1.379 -0.125 ----- -0.769 0.628 -0.762 RESID 385 (A): -0.538 -0.063 ----- -0.362 -0.365 -0.081 RESID 386 (L): 0.769 0.164 ----- -0.264 -0.422 0.293 RESID 387 (L): 0.086 0.255 ----- -0.219 -0.817 -0.079 RESID 388 (A): -1.427 0.154 ----- -0.770 -0.533 0.275 RESID 389 (S): -1.173 0.016 ----- -0.344 -0.719 -0.621 RESID 390 (W): 1.859 -0.386 ----- 0.523 -1.817 0.750 RESID 391 (A): -6.656 -0.378 ----- -1.838 0.199 0.143 RESID 392 (T): -1.481 0.091 ----- -0.401 0.893 -0.404 RESID 393 (Q): 0.636 -0.238 ----- 0.728 -2.364 0.092 RESID 394 (D): -2.025 -0.011 ----- -0.580 -0.344 -0.078 RESID 395 (S): -5.686 -0.004 ----- -2.917 -0.313 -0.515 RESID 396 (A): 3.317 2.001 ----- 0.852 -1.536 -0.059 RESID 397 (T): 3.044 0.273 ----- -2.470 0.584 0.425 RESID 398 (L): -2.593 0.267 ----- -0.644 -0.223 -0.183 RESID 399 (D): -2.270 0.086 ----- -0.882 0.313 0.009 RESID 400 (A): 1.014 0.052 ----- -0.237 -0.537 0.649 RESID 401 (L): 1.357 -0.094 ----- -0.439 -1.275 -0.064 RESID 402 (L): -0.901 -0.000 ----- -0.300 -1.150 0.052 RESID 403 (A): -1.416 0.112 ----- -0.373 -0.357 0.294 RESID 404 (A): -0.562 -0.077 ----- 0.097 -0.076 -0.148 RESID 405 (L): -2.419 0.138 ----- -1.371 -0.255 -0.145 RESID 406 (R): -0.215 -0.155 ----- 0.691 -0.249 -0.227 RESID 407 (R): 0.009 -0.008 ----- 0.927 0.025 -0.006 RESID 408 (I): -2.347 0.313 ----- -0.104 -0.923 -0.349 RESID 409 (Q): -2.282 0.070 ----- -0.716 -1.110 0.046 RESID 410 (R): -0.490 0.520 ----- -3.134 -3.174 -0.088 RESID 411 (A): 0.079 0.011 ----- -0.344 -0.591 -0.088 RESID 412 (D): -2.008 -0.032 ----- -1.358 -2.195 0.613 RESID 413 (L): 0.576 0.145 ----- -1.012 -0.431 -0.165 RESID 414 (V): -1.571 -0.029 ----- -0.750 0.643 -0.150 RESID 415 (E): -1.497 0.098 ----- -1.124 -0.552 0.036 RESID 416 (S): -2.146 0.211 ----- -0.808 -0.154 -0.198 RESID 417 (L): -1.037 0.205 ----- -1.120 0.749 -0.240 RESID 418 (C): -2.108 0.495 ----- -4.394 0.143 -0.312 RESID 419 (S): 0.458 0.245 ----- -2.901 0.556 -0.676 RESID 420 (E): 3.811 -0.112 ----- -0.510 0.142 0.818 RESID 421 (S): 1.137 0.242 ----- -2.216 0.324 0.556 RESID 422 (T): 0.043 0.089 ----- -0.373 0.603 0.081 RESID 423 (A): 1.589 0.223 ----- -0.444 -0.400 0.555 RESID 424 (T): -1.014 -0.061 ----- -1.294 0.344 -0.194 RESID 425 (S): -0.010 ----- ----- -0.984 -0.692 0.163 RESID 426 (P): ----- -0.029 ----- -0.138 -0.879 ----- DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 87 Average Difference: 0.455 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 85 Average Difference: -0.065 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 91 Average Difference: 0.627 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 87 Average Difference: 0.353 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 87 Average Difference: 0.000 +/- 0.406 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 122.149 -1.529 RESID 335 (L): HA 4.287 4.287 4.317 -0.030 RESID 335 (L): CA 55.162 55.162 55.265 -0.103 RESID 335 (L): CB 41.170 41.170 42.198 -1.028 RESID 335 (L): H 8.199 8.199 7.847 0.352 RESID 336 (Y): N 126.786 126.786 127.197 -0.411 RESID 336 (Y): HA 4.089 4.089 4.069 0.020 RESID 336 (Y): CA 61.763 61.763 61.545 0.218 RESID 336 (Y): CB 38.965 38.965 38.764 0.201 RESID 336 (Y): H 8.905 8.905 9.372 -0.467 RESID 337 (S): N 111.277 111.277 112.071 -0.794 RESID 337 (S): HA 4.027 4.027 4.146 -0.119 RESID 337 (S): CA 59.545 59.545 60.310 -0.765 RESID 337 (S): CB 62.530 62.530 62.718 -0.188 RESID 337 (S): H 9.291 9.291 8.595 0.696 RESID 338 (S): N 115.966 115.966 114.784 1.182 RESID 338 (S): HA 4.511 4.511 4.342 0.169 RESID 338 (S): CA 58.349 58.349 58.952 -0.603 RESID 338 (S): CB 63.785 63.785 63.603 0.181 RESID 338 (S): H 7.519 7.519 7.507 0.012 RESID 339 (L): N 124.049 124.049 123.445 0.604 RESID 339 (L): CA 53.084 53.084 53.685 -0.601 RESID 339 (L): CB 41.356 41.356 41.394 -0.038 RESID 339 (L): H 7.593 7.593 7.094 0.499 RESID 341 (P): HA 4.033 4.033 4.196 -0.163 RESID 341 (P): CA 65.596 65.596 65.492 0.104 RESID 341 (P): CB 31.370 31.370 31.497 -0.127 RESID 342 (A): N 117.577 117.577 120.490 -2.913 RESID 342 (A): HA 4.194 4.194 4.057 0.137 RESID 342 (A): CA 54.703 54.703 55.017 -0.314 RESID 342 (A): CB 18.052 18.052 18.081 -0.029 RESID 342 (A): H 8.656 8.656 8.432 0.224 RESID 343 (K): N 117.177 117.177 118.214 -1.037 RESID 343 (K): HA 4.341 4.341 4.048 0.293 RESID 343 (K): CA 56.547 56.547 58.975 -2.428 RESID 343 (K): CB 31.345 31.345 32.047 -0.702 RESID 343 (K): H 7.273 7.273 7.663 -0.390 RESID 344 (R): N 118.906 118.906 118.633 0.273 RESID 344 (R): HA 3.870 3.870 4.277 -0.407 RESID 344 (R): CA 59.977 59.977 59.238 0.739 RESID 344 (R): CB 29.711 29.711 30.165 -0.453 RESID 344 (R): H 7.583 7.583 7.463 0.120 RESID 345 (E): N 117.580 117.580 119.409 -1.829 RESID 345 (E): HA 3.956 3.956 4.093 -0.137 RESID 345 (E): CA 59.016 59.016 59.336 -0.320 RESID 345 (E): CB 29.000 29.000 29.084 -0.084 RESID 345 (E): H 8.221 8.221 8.483 -0.262 RESID 346 (E): N 119.310 119.310 119.302 0.008 RESID 346 (E): HA 4.039 4.039 4.116 -0.077 RESID 346 (E): CA 59.074 59.074 59.340 -0.266 RESID 346 (E): CB 29.385 29.385 29.189 0.196 RESID 346 (E): H 7.372 7.372 7.917 -0.545 RESID 347 (V): N 119.380 119.380 119.823 -0.443 RESID 347 (V): HA 3.503 3.503 3.723 -0.220 RESID 347 (V): CA 66.670 66.670 66.483 0.187 RESID 347 (V): CB 31.000 31.000 30.939 0.062 RESID 347 (V): H 7.974 7.974 7.568 0.406 RESID 348 (E): N 116.894 116.894 120.036 -3.142 RESID 348 (E): HA 3.565 3.565 3.951 -0.386 RESID 348 (E): CA 59.438 59.438 59.999 -0.561 RESID 348 (E): CB 28.833 28.833 29.259 -0.426 RESID 348 (E): H 8.054 8.054 7.845 0.209 RESID 349 (K): N 116.820 116.820 119.926 -3.106 RESID 349 (K): HA 4.032 4.032 4.074 -0.042 RESID 349 (K): CA 58.827 58.827 59.120 -0.293 RESID 349 (K): CB 32.188 32.188 32.404 -0.216 RESID 349 (K): H 7.818 7.818 8.064 -0.246 RESID 350 (L): N 119.412 119.412 119.432 -0.020 RESID 350 (L): HA 4.214 4.214 4.025 0.189 RESID 350 (L): CA 56.421 56.421 58.258 -1.837 RESID 350 (L): CB 42.000 42.000 42.030 -0.030 RESID 350 (L): H 7.922 7.922 8.338 -0.416 RESID 351 (L): N 117.000 117.000 117.299 -0.299 RESID 351 (L): HA 4.322 4.322 4.313 0.009 RESID 351 (L): CA 54.455 54.455 56.677 -2.222 RESID 351 (L): CB 42.453 42.453 41.902 0.551 RESID 351 (L): H 7.519 7.519 7.817 -0.298 RESID 352 (N): N 122.679 122.679 116.860 5.819 RESID 352 (N): HA 4.640 4.640 4.573 0.067 RESID 352 (N): CA 54.573 54.573 55.057 -0.484 RESID 352 (N): CB 41.100 41.100 39.014 2.086 RESID 352 (N): H 7.237 7.237 8.288 -1.051 RESID 353 (G): N 115.977 115.977 106.918 9.059 RESID 353 (G): CA 45.340 45.340 45.099 0.241 RESID 353 (G): H 8.638 8.638 8.240 0.398 RESID 354 (S): N 117.878 117.878 116.013 1.865 RESID 354 (S): HA 4.640 4.640 4.649 -0.009 RESID 354 (S): CA 58.437 58.437 56.925 1.512 RESID 354 (S): CB 64.586 64.586 65.642 -1.056 RESID 354 (S): H 8.800 8.800 7.726 1.074 RESID 355 (A): N 122.760 122.760 124.901 -2.141 RESID 355 (A): HA 4.551 4.551 4.155 0.396 RESID 355 (A): CA 52.133 52.133 52.704 -0.571 RESID 355 (A): CB 17.908 17.908 18.433 -0.525 RESID 355 (A): H 8.404 8.404 8.363 0.041 RESID 356 (G): N 107.748 107.748 108.747 -0.999 RESID 356 (G): CA 45.200 45.200 45.428 -0.228 RESID 356 (G): H 8.379 8.379 8.709 -0.330 RESID 357 (D): N 117.021 117.021 118.905 -1.884 RESID 357 (D): HA 4.545 4.545 4.468 0.077 RESID 357 (D): CA 53.839 53.839 55.729 -1.890 RESID 357 (D): CB 40.902 40.902 40.323 0.579 RESID 357 (D): H 8.260 8.260 8.160 0.100 RESID 358 (T): N 118.470 118.470 112.307 6.163 RESID 358 (T): HA 3.796 3.796 4.064 -0.268 RESID 358 (T): CA 67.200 67.200 65.664 1.536 RESID 358 (T): CB 67.500 67.500 68.474 -0.974 RESID 358 (T): H 8.130 8.130 7.669 0.461 RESID 359 (W): N 118.128 118.128 121.658 -3.530 RESID 359 (W): HA 3.965 3.965 4.279 -0.314 RESID 359 (W): CA 59.400 59.400 59.283 0.117 RESID 359 (W): CB 26.700 26.700 28.072 -1.372 RESID 359 (W): H 8.612 8.612 7.836 0.776 RESID 360 (R): N 122.540 122.540 119.962 2.578 RESID 360 (R): HA 3.013 3.013 3.166 -0.153 RESID 360 (R): CA 58.952 58.952 59.303 -0.351 RESID 360 (R): CB 28.955 28.955 29.210 -0.255 RESID 360 (R): H 6.248 6.248 7.083 -0.835 RESID 361 (H): N 120.330 120.330 118.142 2.188 RESID 361 (H): HA 4.390 4.390 4.256 0.134 RESID 361 (H): CA 57.400 57.400 59.596 -2.196 RESID 361 (H): CB 29.820 29.820 30.041 -0.221 RESID 361 (H): H 7.262 7.262 7.568 -0.306 RESID 362 (L): N 120.602 120.602 120.478 0.124 RESID 362 (L): HA 3.818 3.818 3.839 -0.021 RESID 362 (L): CA 57.317 57.317 58.240 -0.923 RESID 362 (L): CB 41.430 41.430 41.472 -0.042 RESID 362 (L): H 8.428 8.428 8.428 -0.000 RESID 363 (A): N 119.079 119.079 120.760 -1.681 RESID 363 (A): HA 3.858 3.858 4.105 -0.247 RESID 363 (A): CA 55.239 55.239 55.424 -0.185 RESID 363 (A): CB 18.300 18.300 18.047 0.253 RESID 363 (A): H 8.458 8.458 8.472 -0.014 RESID 364 (G): N 103.410 103.410 106.658 -3.248 RESID 364 (G): CA 46.610 46.610 47.108 -0.498 RESID 364 (G): H 7.645 7.645 8.048 -0.403 RESID 365 (E): N 122.343 122.343 120.272 2.071 RESID 365 (E): HA 4.324 4.324 4.223 0.101 RESID 365 (E): CA 57.269 57.269 57.663 -0.394 RESID 365 (E): CB 29.341 29.341 29.359 -0.018 RESID 365 (E): H 7.781 7.781 7.764 0.017 RESID 366 (L): N 117.720 117.720 117.677 0.043 RESID 366 (L): HA 4.386 4.386 4.202 0.184 RESID 366 (L): CA 54.200 54.200 55.648 -1.448 RESID 366 (L): CB 41.000 41.000 42.133 -1.133 RESID 366 (L): H 7.866 7.866 8.353 -0.487 RESID 367 (G): N 105.723 105.723 106.444 -0.721 RESID 367 (G): CA 45.093 45.093 45.463 -0.370 RESID 367 (G): H 7.654 7.654 7.418 0.236 RESID 368 (Y): N 119.660 119.660 119.601 0.059 RESID 368 (Y): HA 4.503 4.503 4.273 0.230 RESID 368 (Y): CA 59.116 59.116 59.574 -0.458 RESID 368 (Y): CB 38.346 38.346 38.953 -0.607 RESID 368 (Y): H 7.992 7.992 7.878 0.114 RESID 369 (Q): N 123.038 123.038 123.859 -0.821 RESID 369 (Q): CA 53.635 53.635 55.758 -2.123 RESID 369 (Q): CB 27.487 27.487 28.707 -1.220 RESID 369 (Q): H 9.687 9.687 8.619 1.068 RESID 370 (P): HA 4.122 4.122 4.301 -0.179 RESID 370 (P): CA 66.461 66.461 65.425 1.036 RESID 370 (P): CB 31.693 31.693 31.926 -0.233 RESID 371 (E): N 116.210 116.210 117.288 -1.078 RESID 371 (E): HA 4.175 4.175 4.067 0.108 RESID 371 (E): CA 58.905 58.905 59.102 -0.197 RESID 371 (E): CB 28.059 28.059 28.471 -0.412 RESID 371 (E): H 9.512 9.512 9.052 0.460 RESID 372 (H): N 120.015 120.015 118.397 1.618 RESID 372 (H): HA 4.541 4.541 4.165 0.376 RESID 372 (H): CA 57.164 57.164 59.019 -1.855 RESID 372 (H): CB 32.172 32.172 30.141 2.031 RESID 372 (H): H 7.544 7.544 7.723 -0.179 RESID 373 (I): N 120.084 120.084 121.206 -1.122 RESID 373 (I): HA 3.799 3.799 3.978 -0.179 RESID 373 (I): CA 65.618 65.618 65.788 -0.171 RESID 373 (I): CB 37.723 37.723 37.787 -0.064 RESID 373 (I): H 7.991 7.991 7.501 0.490 RESID 374 (D): N 117.700 117.700 118.604 -0.904 RESID 374 (D): HA 4.581 4.581 4.611 -0.030 RESID 374 (D): CA 56.877 56.877 56.831 0.046 RESID 374 (D): CB 40.500 40.500 40.526 -0.026 RESID 374 (D): H 8.123 8.123 8.086 0.037 RESID 375 (S): N 115.183 115.183 114.276 0.907 RESID 375 (S): HA 4.271 4.271 4.220 0.051 RESID 375 (S): CA 61.109 61.109 60.295 0.814 RESID 375 (S): CB 62.318 62.318 63.411 -1.093 RESID 375 (S): H 7.578 7.578 7.333 0.245 RESID 376 (F): N 120.100 120.100 122.339 -2.239 RESID 376 (F): HA 4.553 4.553 4.296 0.257 RESID 376 (F): CA 58.171 58.171 59.331 -1.160 RESID 376 (F): CB 38.166 38.166 38.211 -0.045 RESID 376 (F): H 7.789 7.789 8.091 -0.302 RESID 377 (T): N 110.223 110.223 111.407 -1.184 RESID 377 (T): HA 3.927 3.927 4.083 -0.156 RESID 377 (T): CA 65.098 65.098 64.595 0.503 RESID 377 (T): CB 69.327 69.327 68.626 0.701 RESID 377 (T): H 7.729 7.729 8.087 -0.358 RESID 378 (H): N 116.200 116.200 119.971 -3.771 RESID 378 (H): HA 4.674 4.674 4.414 0.260 RESID 378 (H): CA 55.407 55.407 58.399 -2.992 RESID 378 (H): CB 28.915 28.915 30.007 -1.092 RESID 378 (H): H 7.560 7.560 7.688 -0.128 RESID 379 (E): N 119.598 119.598 118.511 1.087 RESID 379 (E): HA 4.232 4.232 4.433 -0.201 RESID 379 (E): CA 54.968 54.968 54.977 -0.009 RESID 379 (E): CB 29.600 29.600 31.589 -1.989 RESID 379 (E): H 7.239 7.239 7.473 -0.234 RESID 380 (A): N 123.263 123.263 126.006 -2.743 RESID 380 (A): HA 4.050 4.050 4.128 -0.078 RESID 380 (A): CA 54.353 54.353 53.927 0.426 RESID 380 (A): CB 17.785 17.785 18.734 -0.949 RESID 380 (A): H 8.615 8.615 8.435 0.180 RESID 381 (C): N 114.630 114.630 117.333 -2.703 RESID 381 (C): CA 55.050 55.050 55.721 -0.671 RESID 381 (C): CB 26.522 26.522 27.808 -1.286 RESID 381 (C): H 7.984 7.984 7.911 0.073 RESID 382 (P): HA 3.550 3.550 4.118 -0.568 RESID 382 (P): CA 65.600 65.600 64.892 0.708 RESID 382 (P): CB 30.200 30.200 31.098 -0.898 RESID 383 (V): N 114.730 114.730 118.684 -3.954 RESID 383 (V): HA 3.498 3.498 3.401 0.097 RESID 383 (V): CA 65.300 65.300 65.252 0.048 RESID 383 (V): CB 30.500 30.500 31.482 -0.982 RESID 383 (V): H 8.277 8.277 7.720 0.557 RESID 384 (R): N 120.648 120.648 119.449 1.199 RESID 384 (R): HA 3.848 3.848 4.014 -0.166 RESID 384 (R): CA 58.860 58.860 59.426 -0.566 RESID 384 (R): CB 29.954 29.954 29.369 0.585 RESID 384 (R): H 7.175 7.175 7.769 -0.594 RESID 385 (A): N 121.939 121.939 123.061 -1.122 RESID 385 (A): HA 4.080 4.080 4.115 -0.035 RESID 385 (A): CA 54.156 54.156 54.798 -0.642 RESID 385 (A): CB 17.991 17.991 18.547 -0.556 RESID 385 (A): H 7.261 7.261 7.321 -0.060 RESID 386 (L): N 120.970 120.970 120.060 0.910 RESID 386 (L): HA 2.927 2.927 2.890 0.037 RESID 386 (L): CA 57.093 57.093 57.407 -0.314 RESID 386 (L): CB 41.070 41.070 41.521 -0.451 RESID 386 (L): H 8.089 8.089 7.833 0.256 RESID 387 (L): N 117.580 117.580 117.670 -0.090 RESID 387 (L): HA 4.109 4.109 3.906 0.203 RESID 387 (L): CA 57.554 57.554 57.805 -0.251 RESID 387 (L): CB 40.516 40.516 41.382 -0.866 RESID 387 (L): H 8.125 8.125 8.202 -0.077 RESID 388 (A): N 120.669 120.669 122.167 -1.498 RESID 388 (A): HA 4.195 4.195 4.049 0.146 RESID 388 (A): CA 54.459 54.459 55.240 -0.781 RESID 388 (A): CB 17.646 17.646 18.232 -0.586 RESID 388 (A): H 8.091 8.091 8.001 0.090 RESID 389 (S): N 112.108 112.108 113.297 -1.189 RESID 389 (S): HA 4.447 4.447 4.463 -0.016 RESID 389 (S): CA 60.185 60.185 60.497 -0.312 RESID 389 (S): CB 62.911 62.911 63.661 -0.750 RESID 389 (S): H 7.499 7.499 8.146 -0.647 RESID 390 (W): N 125.617 125.617 123.717 1.900 RESID 390 (W): HA 4.368 4.368 4.784 -0.416 RESID 390 (W): CA 61.155 61.155 60.514 0.641 RESID 390 (W): CB 27.869 27.869 29.707 -1.838 RESID 390 (W): H 9.069 9.069 8.366 0.703 RESID 391 (A): N 114.620 114.620 121.438 -6.818 RESID 391 (A): HA 3.702 3.702 4.101 -0.399 RESID 391 (A): CA 53.000 53.000 54.673 -1.673 RESID 391 (A): CB 18.826 18.826 18.598 0.228 RESID 391 (A): H 8.398 8.398 8.026 0.372 RESID 392 (T): N 106.581 106.581 109.355 -2.774 RESID 392 (T): HA 4.263 4.263 4.141 0.122 RESID 392 (T): CA 62.419 62.419 63.128 -0.709 RESID 392 (T): CB 69.357 69.357 68.540 0.817 RESID 392 (T): H 7.312 7.312 7.796 -0.484 RESID 393 (Q): N 121.010 121.010 120.211 0.799 RESID 393 (Q): HA 4.364 4.364 4.606 -0.242 RESID 393 (Q): CA 55.177 55.177 54.417 0.760 RESID 393 (Q): CB 29.473 29.473 31.866 -2.393 RESID 393 (Q): H 7.731 7.731 7.548 0.183 RESID 394 (D): N 121.350 121.350 122.729 -1.379 RESID 394 (D): HA 4.307 4.307 4.334 -0.027 RESID 394 (D): CA 55.700 55.700 56.213 -0.513 RESID 394 (D): CB 40.139 40.139 40.449 -0.310 RESID 394 (D): H 8.630 8.630 8.703 -0.073 RESID 395 (S): N 108.736 108.736 114.527 -5.791 RESID 395 (S): HA 4.133 4.133 4.145 -0.012 RESID 395 (S): CA 56.721 56.721 59.740 -3.019 RESID 395 (S): CB 62.513 62.513 62.882 -0.369 RESID 395 (S): H 7.512 7.512 8.044 -0.532 RESID 396 (A): N 127.664 127.664 124.323 3.341 RESID 396 (A): HA 4.014 4.014 2.038 1.976 RESID 396 (A): CA 51.709 51.709 50.908 0.801 RESID 396 (A): CB 15.916 15.916 17.415 -1.499 RESID 396 (A): H 7.138 7.138 7.212 -0.074 RESID 397 (T): N 115.030 115.030 111.687 3.343 RESID 397 (T): HA 4.734 4.734 4.395 0.339 RESID 397 (T): CA 59.224 59.224 62.001 -2.777 RESID 397 (T): CB 70.910 70.910 70.159 0.752 RESID 397 (T): H 7.861 7.861 7.457 0.404 RESID 398 (L): N 122.203 122.203 124.262 -2.059 RESID 398 (L): HA 4.413 4.413 4.074 0.339 RESID 398 (L): CA 58.124 58.124 58.522 -0.398 RESID 398 (L): CB 40.883 40.883 41.626 -0.743 RESID 398 (L): H 8.872 8.872 9.031 -0.159 RESID 399 (D): N 116.966 116.966 119.028 -2.062 RESID 399 (D): HA 4.391 4.391 4.290 0.101 RESID 399 (D): CA 57.532 57.532 57.956 -0.424 RESID 399 (D): CB 40.474 40.474 40.423 0.051 RESID 399 (D): H 8.698 8.698 8.523 0.175 RESID 400 (A): N 123.237 123.237 122.831 0.406 RESID 400 (A): HA 4.318 4.318 4.268 0.050 RESID 400 (A): CA 54.662 54.662 55.070 -0.408 RESID 400 (A): CB 18.172 18.172 18.658 -0.486 RESID 400 (A): H 8.261 8.261 7.765 0.496 RESID 401 (L): N 121.846 121.846 120.497 1.349 RESID 401 (L): HA 3.849 3.849 4.010 -0.161 RESID 401 (L): CA 57.556 57.556 58.076 -0.520 RESID 401 (L): CB 40.962 40.962 41.506 -0.544 RESID 401 (L): H 8.061 8.061 8.211 -0.150 RESID 402 (L): N 117.731 117.731 119.095 -1.364 RESID 402 (L): HA 3.899 3.899 3.866 0.033 RESID 402 (L): CA 57.721 57.721 58.140 -0.419 RESID 402 (L): CB 40.318 40.318 41.316 -0.998 RESID 402 (L): H 8.725 8.725 8.597 0.128 RESID 403 (A): N 120.019 120.019 121.133 -1.114 RESID 403 (A): HA 4.053 4.053 3.920 0.133 RESID 403 (A): CA 54.783 54.783 55.159 -0.376 RESID 403 (A): CB 17.572 17.572 17.963 -0.391 RESID 403 (A): H 8.141 8.141 8.073 0.068 RESID 404 (A): N 121.270 121.270 121.611 -0.341 RESID 404 (A): HA 3.890 3.890 3.986 -0.096 RESID 404 (A): CA 54.978 54.978 54.813 0.165 RESID 404 (A): CB 18.378 18.378 18.523 -0.145 RESID 404 (A): H 7.646 7.646 7.898 -0.252 RESID 405 (L): N 116.562 116.562 118.803 -2.241 RESID 405 (L): HA 3.914 3.914 3.801 0.113 RESID 405 (L): CA 56.776 56.776 57.923 -1.147 RESID 405 (L): CB 41.409 41.409 41.540 -0.131 RESID 405 (L): H 8.128 8.128 8.312 -0.184 RESID 406 (R): N 118.370 118.370 118.977 -0.607 RESID 406 (R): HA 3.884 3.884 4.022 -0.138 RESID 406 (R): CA 59.766 59.766 58.982 0.784 RESID 406 (R): CB 29.391 29.391 29.481 -0.090 RESID 406 (R): H 8.036 8.036 8.375 -0.339 RESID 407 (R): N 120.166 120.166 118.939 1.227 RESID 407 (R): HA 4.146 4.146 4.181 -0.035 RESID 407 (R): CA 59.735 59.735 58.603 1.132 RESID 407 (R): CB 29.985 29.985 30.069 -0.084 RESID 407 (R): H 7.885 7.885 7.731 0.154 RESID 408 (I): N 110.667 110.667 112.195 -1.528 RESID 408 (I): HA 4.603 4.603 4.356 0.247 RESID 408 (I): CA 60.840 60.840 60.774 0.066 RESID 408 (I): CB 36.543 36.543 37.833 -1.290 RESID 408 (I): H 7.353 7.353 7.425 -0.072 RESID 409 (Q): N 113.809 113.809 115.989 -2.180 RESID 409 (Q): HA 4.012 4.012 3.979 0.033 RESID 409 (Q): CA 56.594 56.594 57.258 -0.664 RESID 409 (Q): CB 24.903 24.903 25.949 -1.046 RESID 409 (Q): H 7.744 7.744 7.672 0.072 RESID 410 (R): N 117.456 117.456 117.779 -0.323 RESID 410 (R): HA 5.081 5.081 4.547 0.534 RESID 410 (R): CA 51.126 51.126 54.077 -2.951 RESID 410 (R): CB 26.929 26.929 29.886 -2.957 RESID 410 (R): H 8.083 8.083 8.477 -0.394 RESID 411 (A): N 123.150 123.150 123.280 -0.130 RESID 411 (A): HA 3.930 3.930 3.930 -0.000 RESID 411 (A): CA 54.428 54.428 54.897 -0.469 RESID 411 (A): CB 18.007 18.007 18.463 -0.456 RESID 411 (A): H 8.132 8.132 8.252 -0.120 RESID 412 (D): N 116.480 116.480 118.547 -2.067 RESID 412 (D): HA 4.310 4.310 4.348 -0.038 RESID 412 (D): CA 55.810 55.810 57.013 -1.203 RESID 412 (D): CB 38.466 38.466 40.691 -2.225 RESID 412 (D): H 8.995 8.995 8.383 0.612 RESID 413 (L): N 120.767 120.767 120.150 0.617 RESID 413 (L): HA 4.221 4.221 4.065 0.156 RESID 413 (L): CA 56.399 56.399 57.475 -1.076 RESID 413 (L): CB 41.702 41.702 42.131 -0.429 RESID 413 (L): H 7.520 7.520 7.643 -0.123 RESID 414 (V): N 117.918 117.918 119.487 -1.569 RESID 414 (V): HA 3.550 3.550 3.550 0.000 RESID 414 (V): CA 65.989 65.989 66.793 -0.805 RESID 414 (V): CB 31.317 31.317 30.990 0.327 RESID 414 (V): H 7.287 7.287 7.339 -0.052 RESID 415 (E): N 118.646 118.646 119.946 -1.300 RESID 415 (E): HA 4.020 4.020 4.039 -0.019 RESID 415 (E): CA 58.907 58.907 59.242 -0.334 RESID 415 (E): CB 28.880 28.880 29.232 -0.352 RESID 415 (E): H 8.017 8.017 8.040 -0.023 RESID 416 (S): N 113.601 113.601 116.292 -2.691 RESID 416 (S): HA 4.313 4.313 4.174 0.139 RESID 416 (S): CA 60.967 60.967 61.526 -0.559 RESID 416 (S): CB 62.950 62.950 63.209 -0.259 RESID 416 (S): H 7.718 7.718 7.902 -0.184 RESID 417 (L): N 120.719 120.719 122.020 -1.301 RESID 417 (L): HA 4.249 4.249 4.050 0.199 RESID 417 (L): CA 56.530 56.530 57.585 -1.055 RESID 417 (L): CB 42.773 42.773 42.024 0.749 RESID 417 (L): H 7.866 7.866 8.223 -0.357 RESID 418 (C): N 115.958 115.958 119.199 -3.241 RESID 418 (C): HA 4.547 4.547 3.921 0.626 RESID 418 (C): CA 59.395 59.395 63.711 -4.316 RESID 418 (C): CB 27.706 27.706 27.381 0.325 RESID 418 (C): H 7.895 7.895 8.150 -0.255 RESID 419 (S): N 116.649 116.649 114.898 1.751 RESID 419 (S): HA 4.468 4.468 4.235 0.233 RESID 419 (S): CA 58.500 58.500 60.769 -2.269 RESID 419 (S): CB 63.543 63.543 63.083 0.460 RESID 419 (S): H 7.874 7.874 8.342 -0.468 RESID 420 (E): N 122.588 122.588 120.174 2.414 RESID 420 (E): HA 4.398 4.398 4.352 0.046 RESID 420 (E): CA 56.280 56.280 57.292 -1.012 RESID 420 (E): CB 29.906 29.906 30.044 -0.138 RESID 420 (E): H 8.455 8.455 7.545 0.910 RESID 421 (S): N 116.577 116.577 113.479 3.098 RESID 421 (S): HA 4.544 4.544 4.335 0.209 RESID 421 (S): CA 58.123 58.123 59.913 -1.790 RESID 421 (S): CB 63.468 63.468 63.431 0.037 RESID 421 (S): H 8.347 8.347 7.529 0.818 RESID 422 (T): N 115.750 115.750 117.310 -1.560 RESID 422 (T): HA 4.400 4.400 4.351 0.049 RESID 422 (T): CA 61.459 61.459 62.388 -0.929 RESID 422 (T): CB 69.302 69.302 69.997 -0.695 RESID 422 (T): H 8.170 8.170 7.738 0.432 RESID 423 (A): N 126.283 126.283 126.039 0.244 RESID 423 (A): HA 4.430 4.430 4.450 -0.020 RESID 423 (A): CA 52.251 52.251 51.794 0.457 RESID 423 (A): CB 18.917 18.917 19.518 -0.601 RESID 423 (A): H 8.257 8.257 8.278 -0.021 RESID 424 (T): N 113.037 113.037 113.584 -0.547 RESID 424 (T): HA 4.379 4.379 4.509 -0.130 RESID 424 (T): CA 61.184 61.184 63.440 -2.256 RESID 424 (T): CB 69.503 69.503 69.452 0.051 RESID 424 (T): H 8.085 8.085 8.553 -0.468 RESID 425 (S): N 119.377 119.377 117.692 1.685 RESID 425 (S): CA 55.912 55.912 56.709 -0.797 RESID 425 (S): CB 63.141 63.141 64.758 -1.617 RESID 425 (S): H 8.236 8.236 7.661 0.575 RESID 426 (P): HA 4.520 4.520 4.589 -0.069 RESID 426 (P): CA 63.158 63.158 63.258 -0.100 RESID 426 (P): CB 31.588 31.588 32.226 -0.638 N HA C CA CB H RESID 336 (Y): -0.411 0.020 ----- 0.218 0.201 -0.467 RESID 337 (S): -0.794 -0.119 ----- -0.765 -0.188 0.696 RESID 338 (S): 1.182 0.169 ----- -0.603 0.181 0.012 RESID 339 (L): 0.604 ----- ----- -0.601 -0.038 0.499 RESID 341 (P): ----- -0.163 ----- 0.104 -0.127 ----- RESID 342 (A): -2.913 0.137 ----- -0.314 -0.029 0.224 RESID 343 (K): -1.037 0.293 ----- -2.428 -0.702 -0.390 RESID 344 (R): 0.273 -0.407 ----- 0.739 -0.453 0.120 RESID 345 (E): -1.829 -0.137 ----- -0.320 -0.084 -0.262 RESID 346 (E): 0.008 -0.077 ----- -0.266 0.196 -0.545 RESID 347 (V): -0.443 -0.220 ----- 0.187 0.062 0.406 RESID 348 (E): -3.142 -0.386 ----- -0.561 -0.426 0.209 RESID 349 (K): -3.106 -0.042 ----- -0.293 -0.216 -0.246 RESID 350 (L): -0.020 0.189 ----- -1.837 -0.030 -0.416 RESID 351 (L): -0.299 0.009 ----- -2.222 0.551 -0.298 RESID 352 (N): 5.819 0.067 ----- -0.484 2.086 -1.051 RESID 353 (G): 9.059 ----- ----- 0.241 ----- 0.398 RESID 354 (S): 1.865 -0.009 ----- 1.512 -1.056 1.074 RESID 355 (A): -2.141 0.396 ----- -0.571 -0.525 0.041 RESID 356 (G): -0.999 ----- ----- -0.228 ----- -0.330 RESID 357 (D): -1.884 0.077 ----- -1.890 0.579 0.100 RESID 358 (T): 6.163 -0.268 ----- 1.536 -0.974 0.461 RESID 359 (W): -3.530 -0.314 ----- 0.117 -1.372 0.776 RESID 360 (R): 2.578 -0.153 ----- -0.351 -0.255 -0.835 RESID 361 (H): 2.188 0.134 ----- -2.196 -0.221 -0.306 RESID 362 (L): 0.124 -0.021 ----- -0.923 -0.042 -0.000 RESID 363 (A): -1.681 -0.247 ----- -0.185 0.253 -0.014 RESID 364 (G): -3.248 ----- ----- -0.498 ----- -0.403 RESID 365 (E): 2.071 0.101 ----- -0.394 -0.018 0.017 RESID 366 (L): 0.043 0.184 ----- -1.448 -1.133 -0.487 RESID 367 (G): -0.721 ----- ----- -0.370 ----- 0.236 RESID 368 (Y): 0.059 0.230 ----- -0.458 -0.607 0.114 RESID 369 (Q): -0.821 ----- ----- -2.123 -1.220 1.068 RESID 370 (P): ----- -0.179 ----- 1.036 -0.233 ----- RESID 371 (E): -1.078 0.108 ----- -0.197 -0.412 0.460 RESID 372 (H): 1.618 0.376 ----- -1.855 2.031 -0.179 RESID 373 (I): -1.122 -0.179 ----- -0.171 -0.064 0.490 RESID 374 (D): -0.904 -0.030 ----- 0.046 -0.026 0.037 RESID 375 (S): 0.907 0.051 ----- 0.814 -1.093 0.245 RESID 376 (F): -2.239 0.257 ----- -1.160 -0.045 -0.302 RESID 377 (T): -1.184 -0.156 ----- 0.503 0.701 -0.358 RESID 378 (H): -3.771 0.260 ----- -2.992 -1.092 -0.128 RESID 379 (E): 1.087 -0.201 ----- -0.009 -1.989 -0.234 RESID 380 (A): -2.743 -0.078 ----- 0.426 -0.949 0.180 RESID 381 (C): -2.703 ----- ----- -0.671 -1.286 0.073 RESID 382 (P): ----- -0.568 ----- 0.708 -0.898 ----- RESID 383 (V): -3.954 0.097 ----- 0.048 -0.982 0.557 RESID 384 (R): 1.199 -0.166 ----- -0.566 0.585 -0.594 RESID 385 (A): -1.122 -0.035 ----- -0.642 -0.556 -0.060 RESID 386 (L): 0.910 0.037 ----- -0.314 -0.451 0.256 RESID 387 (L): -0.090 0.203 ----- -0.251 -0.866 -0.077 RESID 388 (A): -1.498 0.146 ----- -0.781 -0.586 0.090 RESID 389 (S): -1.189 -0.016 ----- -0.312 -0.750 -0.647 RESID 390 (W): 1.900 -0.416 ----- 0.641 -1.838 0.703 RESID 391 (A): -6.818 -0.399 ----- -1.673 0.228 0.372 RESID 392 (T): -2.774 0.122 ----- -0.709 0.817 -0.484 RESID 393 (Q): 0.799 -0.242 ----- 0.760 -2.393 0.183 RESID 394 (D): -1.379 -0.027 ----- -0.513 -0.310 -0.073 RESID 395 (S): -5.791 -0.012 ----- -3.019 -0.369 -0.532 RESID 396 (A): 3.341 1.976 ----- 0.801 -1.499 -0.074 RESID 397 (T): 3.343 0.339 ----- -2.777 0.752 0.404 RESID 398 (L): -2.059 0.339 ----- -0.398 -0.743 -0.159 RESID 399 (D): -2.062 0.101 ----- -0.424 0.051 0.175 RESID 400 (A): 0.406 0.050 ----- -0.408 -0.486 0.496 RESID 401 (L): 1.349 -0.161 ----- -0.520 -0.544 -0.150 RESID 402 (L): -1.364 0.033 ----- -0.419 -0.998 0.128 RESID 403 (A): -1.114 0.133 ----- -0.376 -0.391 0.068 RESID 404 (A): -0.341 -0.096 ----- 0.165 -0.145 -0.252 RESID 405 (L): -2.241 0.113 ----- -1.147 -0.131 -0.184 RESID 406 (R): -0.607 -0.138 ----- 0.784 -0.090 -0.339 RESID 407 (R): 1.227 -0.035 ----- 1.132 -0.084 0.154 RESID 408 (I): -1.528 0.247 ----- 0.066 -1.290 -0.072 RESID 409 (Q): -2.180 0.033 ----- -0.664 -1.046 0.072 RESID 410 (R): -0.323 0.534 ----- -2.951 -2.957 -0.394 RESID 411 (A): -0.130 -0.000 ----- -0.469 -0.456 -0.120 RESID 412 (D): -2.067 -0.038 ----- -1.203 -2.225 0.612 RESID 413 (L): 0.617 0.156 ----- -1.076 -0.429 -0.123 RESID 414 (V): -1.569 0.000 ----- -0.805 0.327 -0.052 RESID 415 (E): -1.300 -0.019 ----- -0.334 -0.352 -0.023 RESID 416 (S): -2.691 0.139 ----- -0.559 -0.259 -0.184 RESID 417 (L): -1.301 0.199 ----- -1.055 0.749 -0.357 RESID 418 (C): -3.241 0.626 ----- -4.316 0.325 -0.255 RESID 419 (S): 1.751 0.233 ----- -2.269 0.460 -0.468 RESID 420 (E): 2.414 0.046 ----- -1.012 -0.138 0.910 RESID 421 (S): 3.098 0.209 ----- -1.790 0.037 0.818 RESID 422 (T): -1.560 0.049 ----- -0.929 -0.695 0.432 RESID 423 (A): 0.244 -0.020 ----- 0.457 -0.601 -0.021 RESID 424 (T): -0.547 -0.130 ----- -2.256 0.051 -0.468 RESID 425 (S): 1.685 ----- ----- -0.797 -1.617 0.575 RESID 426 (P): ----- -0.069 ----- -0.100 -0.638 ----- DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 87 Average Difference: 0.451 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 85 Average Difference: -0.049 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 91 Average Difference: 0.596 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 87 Average Difference: 0.397 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 87 Average Difference: -0.022 +/- 0.419 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 122.941 -2.321 RESID 335 (L): HA 4.287 4.287 4.215 0.072 RESID 335 (L): CA 55.162 55.162 55.550 -0.388 RESID 335 (L): CB 41.170 41.170 42.252 -1.082 RESID 335 (L): H 8.199 8.199 8.185 0.014 RESID 336 (Y): N 126.786 126.786 126.071 0.715 RESID 336 (Y): HA 4.089 4.089 4.163 -0.074 RESID 336 (Y): CA 61.763 61.763 61.645 0.118 RESID 336 (Y): CB 38.965 38.965 38.616 0.349 RESID 336 (Y): H 8.905 8.905 9.127 -0.222 RESID 337 (S): N 111.277 111.277 112.624 -1.347 RESID 337 (S): HA 4.027 4.027 4.229 -0.202 RESID 337 (S): CA 59.545 59.545 60.318 -0.773 RESID 337 (S): CB 62.530 62.530 62.612 -0.082 RESID 337 (S): H 9.291 9.291 8.526 0.765 RESID 338 (S): N 115.966 115.966 115.795 0.171 RESID 338 (S): HA 4.511 4.511 4.357 0.154 RESID 338 (S): CA 58.349 58.349 58.838 -0.489 RESID 338 (S): CB 63.785 63.785 63.531 0.254 RESID 338 (S): H 7.519 7.519 7.712 -0.193 RESID 339 (L): N 124.049 124.049 123.430 0.619 RESID 339 (L): CA 53.084 53.084 53.578 -0.494 RESID 339 (L): CB 41.356 41.356 40.970 0.386 RESID 339 (L): H 7.593 7.593 7.158 0.435 RESID 341 (P): HA 4.033 4.033 4.198 -0.165 RESID 341 (P): CA 65.596 65.596 65.432 0.164 RESID 341 (P): CB 31.370 31.370 31.543 -0.173 RESID 342 (A): N 117.577 117.577 120.649 -3.072 RESID 342 (A): HA 4.194 4.194 4.129 0.065 RESID 342 (A): CA 54.703 54.703 54.929 -0.226 RESID 342 (A): CB 18.052 18.052 18.261 -0.209 RESID 342 (A): H 8.656 8.656 8.376 0.280 RESID 343 (K): N 117.177 117.177 118.002 -0.825 RESID 343 (K): HA 4.341 4.341 4.025 0.316 RESID 343 (K): CA 56.547 56.547 58.831 -2.284 RESID 343 (K): CB 31.345 31.345 32.043 -0.698 RESID 343 (K): H 7.273 7.273 7.677 -0.404 RESID 344 (R): N 118.906 118.906 118.495 0.411 RESID 344 (R): HA 3.870 3.870 4.078 -0.208 RESID 344 (R): CA 59.977 59.977 58.413 1.564 RESID 344 (R): CB 29.711 29.711 29.472 0.239 RESID 344 (R): H 7.583 7.583 7.462 0.121 RESID 345 (E): N 117.580 117.580 119.438 -1.858 RESID 345 (E): HA 3.956 3.956 4.070 -0.114 RESID 345 (E): CA 59.016 59.016 59.357 -0.341 RESID 345 (E): CB 29.000 29.000 29.217 -0.217 RESID 345 (E): H 8.221 8.221 7.770 0.451 RESID 346 (E): N 119.310 119.310 119.623 -0.313 RESID 346 (E): HA 4.039 4.039 4.113 -0.074 RESID 346 (E): CA 59.074 59.074 59.393 -0.319 RESID 346 (E): CB 29.385 29.385 29.085 0.300 RESID 346 (E): H 7.372 7.372 7.776 -0.404 RESID 347 (V): N 119.380 119.380 118.770 0.610 RESID 347 (V): HA 3.503 3.503 3.643 -0.140 RESID 347 (V): CA 66.670 66.670 66.551 0.119 RESID 347 (V): CB 31.000 31.000 30.927 0.073 RESID 347 (V): H 7.974 7.974 7.518 0.456 RESID 348 (E): N 116.894 116.894 119.921 -3.027 RESID 348 (E): HA 3.565 3.565 3.967 -0.402 RESID 348 (E): CA 59.438 59.438 59.955 -0.517 RESID 348 (E): CB 28.833 28.833 29.196 -0.363 RESID 348 (E): H 8.054 8.054 7.626 0.428 RESID 349 (K): N 116.820 116.820 120.035 -3.215 RESID 349 (K): HA 4.032 4.032 4.066 -0.034 RESID 349 (K): CA 58.827 58.827 59.112 -0.285 RESID 349 (K): CB 32.188 32.188 32.417 -0.229 RESID 349 (K): H 7.818 7.818 8.104 -0.286 RESID 350 (L): N 119.412 119.412 119.899 -0.487 RESID 350 (L): HA 4.214 4.214 4.025 0.189 RESID 350 (L): CA 56.421 56.421 58.316 -1.895 RESID 350 (L): CB 42.000 42.000 42.087 -0.087 RESID 350 (L): H 7.922 7.922 8.141 -0.219 RESID 351 (L): N 117.000 117.000 118.479 -1.479 RESID 351 (L): HA 4.322 4.322 4.267 0.055 RESID 351 (L): CA 54.455 54.455 57.555 -3.100 RESID 351 (L): CB 42.453 42.453 41.819 0.633 RESID 351 (L): H 7.519 7.519 7.856 -0.337 RESID 352 (N): N 122.679 122.679 116.168 6.511 RESID 352 (N): HA 4.640 4.640 4.524 0.116 RESID 352 (N): CA 54.573 54.573 55.351 -0.778 RESID 352 (N): CB 41.100 41.100 38.745 2.355 RESID 352 (N): H 7.237 7.237 8.665 -1.428 RESID 353 (G): N 115.977 115.977 104.950 11.027 RESID 353 (G): CA 45.340 45.340 45.511 -0.172 RESID 353 (G): H 8.638 8.638 7.869 0.769 RESID 354 (S): N 117.878 117.878 117.442 0.436 RESID 354 (S): HA 4.640 4.640 4.606 0.034 RESID 354 (S): CA 58.437 58.437 59.122 -0.685 RESID 354 (S): CB 64.586 64.586 65.335 -0.749 RESID 354 (S): H 8.800 8.800 8.364 0.436 RESID 355 (A): N 122.760 122.760 123.192 -0.432 RESID 355 (A): HA 4.551 4.551 4.558 -0.007 RESID 355 (A): CA 52.133 52.133 52.542 -0.409 RESID 355 (A): CB 17.908 17.908 20.441 -2.533 RESID 355 (A): H 8.404 8.404 7.421 0.983 RESID 356 (G): N 107.748 107.748 108.436 -0.688 RESID 356 (G): CA 45.200 45.200 46.108 -0.908 RESID 356 (G): H 8.379 8.379 8.725 -0.346 RESID 357 (D): N 117.021 117.021 117.233 -0.212 RESID 357 (D): HA 4.545 4.545 4.699 -0.154 RESID 357 (D): CA 53.839 53.839 54.752 -0.913 RESID 357 (D): CB 40.902 40.902 40.963 -0.061 RESID 357 (D): H 8.260 8.260 8.187 0.073 RESID 358 (T): N 118.470 118.470 113.748 4.722 RESID 358 (T): HA 3.796 3.796 4.157 -0.361 RESID 358 (T): CA 67.200 67.200 65.559 1.641 RESID 358 (T): CB 67.500 67.500 68.556 -1.056 RESID 358 (T): H 8.130 8.130 7.861 0.269 RESID 359 (W): N 118.128 118.128 121.655 -3.527 RESID 359 (W): HA 3.965 3.965 4.300 -0.335 RESID 359 (W): CA 59.400 59.400 59.065 0.335 RESID 359 (W): CB 26.700 26.700 28.004 -1.304 RESID 359 (W): H 8.612 8.612 8.154 0.458 RESID 360 (R): N 122.540 122.540 119.774 2.766 RESID 360 (R): HA 3.013 3.013 3.322 -0.309 RESID 360 (R): CA 58.952 58.952 59.212 -0.260 RESID 360 (R): CB 28.955 28.955 29.156 -0.201 RESID 360 (R): H 6.248 6.248 7.117 -0.869 RESID 361 (H): N 120.330 120.330 118.371 1.959 RESID 361 (H): HA 4.390 4.390 4.262 0.128 RESID 361 (H): CA 57.400 57.400 59.696 -2.296 RESID 361 (H): CB 29.820 29.820 29.942 -0.122 RESID 361 (H): H 7.262 7.262 7.562 -0.300 RESID 362 (L): N 120.602 120.602 120.369 0.233 RESID 362 (L): HA 3.818 3.818 3.838 -0.020 RESID 362 (L): CA 57.317 57.317 58.239 -0.922 RESID 362 (L): CB 41.430 41.430 41.455 -0.024 RESID 362 (L): H 8.428 8.428 8.411 0.017 RESID 363 (A): N 119.079 119.079 120.798 -1.719 RESID 363 (A): HA 3.858 3.858 4.133 -0.275 RESID 363 (A): CA 55.239 55.239 55.444 -0.205 RESID 363 (A): CB 18.300 18.300 18.048 0.252 RESID 363 (A): H 8.458 8.458 8.452 0.006 RESID 364 (G): N 103.410 103.410 106.641 -3.231 RESID 364 (G): CA 46.610 46.610 47.144 -0.534 RESID 364 (G): H 7.645 7.645 8.091 -0.446 RESID 365 (E): N 122.343 122.343 120.179 2.164 RESID 365 (E): HA 4.324 4.324 4.250 0.074 RESID 365 (E): CA 57.269 57.269 57.511 -0.242 RESID 365 (E): CB 29.341 29.341 29.342 -0.001 RESID 365 (E): H 7.781 7.781 7.777 0.004 RESID 366 (L): N 117.720 117.720 118.072 -0.352 RESID 366 (L): HA 4.386 4.386 4.209 0.177 RESID 366 (L): CA 54.200 54.200 55.312 -1.112 RESID 366 (L): CB 41.000 41.000 42.013 -1.013 RESID 366 (L): H 7.866 7.866 8.356 -0.490 RESID 367 (G): N 105.723 105.723 105.372 0.351 RESID 367 (G): CA 45.093 45.093 45.127 -0.034 RESID 367 (G): H 7.654 7.654 7.429 0.225 RESID 368 (Y): N 119.660 119.660 120.141 -0.481 RESID 368 (Y): HA 4.503 4.503 4.267 0.236 RESID 368 (Y): CA 59.116 59.116 59.492 -0.376 RESID 368 (Y): CB 38.346 38.346 38.933 -0.587 RESID 368 (Y): H 7.992 7.992 7.895 0.097 RESID 369 (Q): N 123.038 123.038 125.386 -2.348 RESID 369 (Q): CA 53.635 53.635 54.816 -1.181 RESID 369 (Q): CB 27.487 27.487 28.710 -1.223 RESID 369 (Q): H 9.687 9.687 8.862 0.825 RESID 370 (P): HA 4.122 4.122 4.231 -0.110 RESID 370 (P): CA 66.461 66.461 65.299 1.163 RESID 370 (P): CB 31.693 31.693 31.789 -0.096 RESID 371 (E): N 116.210 116.210 117.860 -1.650 RESID 371 (E): HA 4.175 4.175 3.969 0.206 RESID 371 (E): CA 58.905 58.905 59.047 -0.142 RESID 371 (E): CB 28.059 28.059 28.393 -0.334 RESID 371 (E): H 9.512 9.512 9.024 0.488 RESID 372 (H): N 120.015 120.015 119.352 0.663 RESID 372 (H): HA 4.541 4.541 3.992 0.549 RESID 372 (H): CA 57.164 57.164 59.644 -2.479 RESID 372 (H): CB 32.172 32.172 29.683 2.489 RESID 372 (H): H 7.544 7.544 7.822 -0.278 RESID 373 (I): N 120.084 120.084 121.089 -1.005 RESID 373 (I): HA 3.799 3.799 3.797 0.002 RESID 373 (I): CA 65.618 65.618 65.582 0.036 RESID 373 (I): CB 37.723 37.723 37.703 0.020 RESID 373 (I): H 7.991 7.991 7.485 0.506 RESID 374 (D): N 117.700 117.700 119.230 -1.530 RESID 374 (D): HA 4.581 4.581 4.458 0.123 RESID 374 (D): CA 56.877 56.877 56.768 0.109 RESID 374 (D): CB 40.500 40.500 40.306 0.194 RESID 374 (D): H 8.123 8.123 8.257 -0.134 RESID 375 (S): N 115.183 115.183 113.606 1.577 RESID 375 (S): HA 4.271 4.271 3.197 1.074 RESID 375 (S): CA 61.109 61.109 60.327 0.782 RESID 375 (S): CB 62.318 62.318 63.031 -0.713 RESID 375 (S): H 7.578 7.578 7.301 0.277 RESID 376 (F): N 120.100 120.100 119.804 0.296 RESID 376 (F): HA 4.553 4.553 4.178 0.375 RESID 376 (F): CA 58.171 58.171 58.977 -0.806 RESID 376 (F): CB 38.166 38.166 38.032 0.134 RESID 376 (F): H 7.789 7.789 8.145 -0.356 RESID 377 (T): N 110.223 110.223 110.179 0.044 RESID 377 (T): HA 3.927 3.927 4.117 -0.190 RESID 377 (T): CA 65.098 65.098 63.560 1.538 RESID 377 (T): CB 69.327 69.327 68.012 1.315 RESID 377 (T): H 7.729 7.729 7.826 -0.097 RESID 378 (H): N 116.200 116.200 119.088 -2.888 RESID 378 (H): HA 4.674 4.674 4.439 0.235 RESID 378 (H): CA 55.407 55.407 57.125 -1.718 RESID 378 (H): CB 28.915 28.915 29.952 -1.037 RESID 378 (H): H 7.560 7.560 7.528 0.032 RESID 379 (E): N 119.598 119.598 118.655 0.943 RESID 379 (E): HA 4.232 4.232 4.563 -0.331 RESID 379 (E): CA 54.968 54.968 55.029 -0.061 RESID 379 (E): CB 29.600 29.600 32.062 -2.462 RESID 379 (E): H 7.239 7.239 7.510 -0.271 RESID 380 (A): N 123.263 123.263 125.221 -1.958 RESID 380 (A): HA 4.050 4.050 4.222 -0.172 RESID 380 (A): CA 54.353 54.353 53.798 0.555 RESID 380 (A): CB 17.785 17.785 18.858 -1.073 RESID 380 (A): H 8.615 8.615 8.586 0.029 RESID 381 (C): N 114.630 114.630 117.721 -3.091 RESID 381 (C): CA 55.050 55.050 55.315 -0.265 RESID 381 (C): CB 26.522 26.522 28.379 -1.857 RESID 381 (C): H 7.984 7.984 7.972 0.012 RESID 382 (P): HA 3.550 3.550 4.119 -0.569 RESID 382 (P): CA 65.600 65.600 64.910 0.689 RESID 382 (P): CB 30.200 30.200 31.075 -0.875 RESID 383 (V): N 114.730 114.730 118.659 -3.929 RESID 383 (V): HA 3.498 3.498 3.408 0.090 RESID 383 (V): CA 65.300 65.300 65.174 0.127 RESID 383 (V): CB 30.500 30.500 31.496 -0.996 RESID 383 (V): H 8.277 8.277 7.663 0.614 RESID 384 (R): N 120.648 120.648 119.397 1.251 RESID 384 (R): HA 3.848 3.848 4.021 -0.173 RESID 384 (R): CA 58.860 58.860 59.723 -0.863 RESID 384 (R): CB 29.954 29.954 29.344 0.610 RESID 384 (R): H 7.175 7.175 7.934 -0.759 RESID 385 (A): N 121.939 121.939 122.584 -0.645 RESID 385 (A): HA 4.080 4.080 4.126 -0.046 RESID 385 (A): CA 54.156 54.156 54.606 -0.450 RESID 385 (A): CB 17.991 17.991 18.281 -0.290 RESID 385 (A): H 7.261 7.261 7.403 -0.142 RESID 386 (L): N 120.970 120.970 119.846 1.124 RESID 386 (L): HA 2.927 2.927 2.726 0.201 RESID 386 (L): CA 57.093 57.093 57.303 -0.210 RESID 386 (L): CB 41.070 41.070 41.384 -0.314 RESID 386 (L): H 8.089 8.089 7.800 0.289 RESID 387 (L): N 117.580 117.580 117.640 -0.060 RESID 387 (L): HA 4.109 4.109 3.919 0.190 RESID 387 (L): CA 57.554 57.554 57.812 -0.258 RESID 387 (L): CB 40.516 40.516 41.408 -0.892 RESID 387 (L): H 8.125 8.125 8.217 -0.092 RESID 388 (A): N 120.669 120.669 122.042 -1.373 RESID 388 (A): HA 4.195 4.195 4.007 0.188 RESID 388 (A): CA 54.459 54.459 55.248 -0.789 RESID 388 (A): CB 17.646 17.646 18.157 -0.511 RESID 388 (A): H 8.091 8.091 7.916 0.175 RESID 389 (S): N 112.108 112.108 113.203 -1.095 RESID 389 (S): HA 4.447 4.447 4.414 0.033 RESID 389 (S): CA 60.185 60.185 60.538 -0.352 RESID 389 (S): CB 62.911 62.911 63.598 -0.687 RESID 389 (S): H 7.499 7.499 8.080 -0.581 RESID 390 (W): N 125.617 125.617 123.796 1.821 RESID 390 (W): HA 4.368 4.368 4.714 -0.346 RESID 390 (W): CA 61.155 61.155 60.654 0.501 RESID 390 (W): CB 27.869 27.869 29.715 -1.846 RESID 390 (W): H 9.069 9.069 8.132 0.937 RESID 391 (A): N 114.620 114.620 121.017 -6.397 RESID 391 (A): HA 3.702 3.702 4.116 -0.414 RESID 391 (A): CA 53.000 53.000 54.517 -1.517 RESID 391 (A): CB 18.826 18.826 18.634 0.192 RESID 391 (A): H 8.398 8.398 8.131 0.267 RESID 392 (T): N 106.581 106.581 108.569 -1.988 RESID 392 (T): HA 4.263 4.263 4.178 0.085 RESID 392 (T): CA 62.419 62.419 62.823 -0.404 RESID 392 (T): CB 69.357 69.357 68.576 0.782 RESID 392 (T): H 7.312 7.312 7.789 -0.477 RESID 393 (Q): N 121.010 121.010 120.311 0.699 RESID 393 (Q): HA 4.364 4.364 4.576 -0.212 RESID 393 (Q): CA 55.177 55.177 54.469 0.708 RESID 393 (Q): CB 29.473 29.473 31.920 -2.447 RESID 393 (Q): H 7.731 7.731 7.452 0.279 RESID 394 (D): N 121.350 121.350 122.325 -0.975 RESID 394 (D): HA 4.307 4.307 4.336 -0.029 RESID 394 (D): CA 55.700 55.700 56.026 -0.326 RESID 394 (D): CB 40.139 40.139 40.461 -0.322 RESID 394 (D): H 8.630 8.630 8.722 -0.092 RESID 395 (S): N 108.736 108.736 114.652 -5.916 RESID 395 (S): HA 4.133 4.133 4.130 0.003 RESID 395 (S): CA 56.721 56.721 59.895 -3.174 RESID 395 (S): CB 62.513 62.513 62.765 -0.252 RESID 395 (S): H 7.512 7.512 8.116 -0.604 RESID 396 (A): N 127.664 127.664 123.911 3.753 RESID 396 (A): HA 4.014 4.014 2.122 1.892 RESID 396 (A): CA 51.709 51.709 50.829 0.880 RESID 396 (A): CB 15.916 15.916 17.578 -1.662 RESID 396 (A): H 7.138 7.138 7.221 -0.083 RESID 397 (T): N 115.030 115.030 111.823 3.207 RESID 397 (T): HA 4.734 4.734 4.367 0.367 RESID 397 (T): CA 59.224 59.224 61.915 -2.691 RESID 397 (T): CB 70.910 70.910 70.122 0.788 RESID 397 (T): H 7.861 7.861 7.368 0.493 RESID 398 (L): N 122.203 122.203 124.309 -2.106 RESID 398 (L): HA 4.413 4.413 4.094 0.319 RESID 398 (L): CA 58.124 58.124 59.020 -0.896 RESID 398 (L): CB 40.883 40.883 41.743 -0.860 RESID 398 (L): H 8.872 8.872 8.642 0.230 RESID 399 (D): N 116.966 116.966 119.044 -2.078 RESID 399 (D): HA 4.391 4.391 4.372 0.019 RESID 399 (D): CA 57.532 57.532 57.849 -0.316 RESID 399 (D): CB 40.474 40.474 40.728 -0.254 RESID 399 (D): H 8.698 8.698 8.650 0.048 RESID 400 (A): N 123.237 123.237 122.503 0.734 RESID 400 (A): HA 4.318 4.318 4.208 0.110 RESID 400 (A): CA 54.662 54.662 54.995 -0.333 RESID 400 (A): CB 18.172 18.172 18.608 -0.436 RESID 400 (A): H 8.261 8.261 7.654 0.607 RESID 401 (L): N 121.846 121.846 120.332 1.514 RESID 401 (L): HA 3.849 3.849 3.887 -0.038 RESID 401 (L): CA 57.556 57.556 57.816 -0.260 RESID 401 (L): CB 40.962 40.962 42.113 -1.151 RESID 401 (L): H 8.061 8.061 7.856 0.205 RESID 402 (L): N 117.731 117.731 119.130 -1.399 RESID 402 (L): HA 3.899 3.899 3.846 0.053 RESID 402 (L): CA 57.721 57.721 58.109 -0.388 RESID 402 (L): CB 40.318 40.318 41.406 -1.088 RESID 402 (L): H 8.725 8.725 8.620 0.105 RESID 403 (A): N 120.019 120.019 121.002 -0.983 RESID 403 (A): HA 4.053 4.053 3.955 0.098 RESID 403 (A): CA 54.783 54.783 55.097 -0.314 RESID 403 (A): CB 17.572 17.572 17.976 -0.404 RESID 403 (A): H 8.141 8.141 8.266 -0.125 RESID 404 (A): N 121.270 121.270 121.953 -0.683 RESID 404 (A): HA 3.890 3.890 4.008 -0.118 RESID 404 (A): CA 54.978 54.978 54.683 0.295 RESID 404 (A): CB 18.378 18.378 18.560 -0.182 RESID 404 (A): H 7.646 7.646 7.729 -0.083 RESID 405 (L): N 116.562 116.562 118.962 -2.400 RESID 405 (L): HA 3.914 3.914 3.789 0.125 RESID 405 (L): CA 56.776 56.776 58.020 -1.244 RESID 405 (L): CB 41.409 41.409 41.536 -0.127 RESID 405 (L): H 8.128 8.128 8.380 -0.252 RESID 406 (R): N 118.370 118.370 118.616 -0.246 RESID 406 (R): HA 3.884 3.884 4.045 -0.161 RESID 406 (R): CA 59.766 59.766 59.280 0.486 RESID 406 (R): CB 29.391 29.391 29.680 -0.288 RESID 406 (R): H 8.036 8.036 8.136 -0.100 RESID 407 (R): N 120.166 120.166 120.124 0.042 RESID 407 (R): HA 4.146 4.146 4.151 -0.005 RESID 407 (R): CA 59.735 59.735 58.786 0.949 RESID 407 (R): CB 29.985 29.985 29.943 0.042 RESID 407 (R): H 7.885 7.885 7.644 0.241 RESID 408 (I): N 110.667 110.667 113.106 -2.439 RESID 408 (I): HA 4.603 4.603 4.220 0.383 RESID 408 (I): CA 60.840 60.840 61.044 -0.204 RESID 408 (I): CB 36.543 36.543 37.648 -1.105 RESID 408 (I): H 7.353 7.353 7.463 -0.110 RESID 409 (Q): N 113.809 113.809 115.284 -1.475 RESID 409 (Q): HA 4.012 4.012 3.966 0.046 RESID 409 (Q): CA 56.594 56.594 57.192 -0.598 RESID 409 (Q): CB 24.903 24.903 25.905 -1.002 RESID 409 (Q): H 7.744 7.744 7.573 0.171 RESID 410 (R): N 117.456 117.456 117.916 -0.460 RESID 410 (R): HA 5.081 5.081 4.622 0.459 RESID 410 (R): CA 51.126 51.126 53.431 -2.305 RESID 410 (R): CB 26.929 26.929 29.885 -2.956 RESID 410 (R): H 8.083 8.083 8.363 -0.280 RESID 411 (A): N 123.150 123.150 123.361 -0.211 RESID 411 (A): HA 3.930 3.930 3.958 -0.028 RESID 411 (A): CA 54.428 54.428 54.805 -0.377 RESID 411 (A): CB 18.007 18.007 18.536 -0.529 RESID 411 (A): H 8.132 8.132 8.423 -0.291 RESID 412 (D): N 116.480 116.480 118.766 -2.286 RESID 412 (D): HA 4.310 4.310 4.348 -0.038 RESID 412 (D): CA 55.810 55.810 57.894 -2.084 RESID 412 (D): CB 38.466 38.466 40.498 -2.033 RESID 412 (D): H 8.995 8.995 8.472 0.523 RESID 413 (L): N 120.767 120.767 120.220 0.547 RESID 413 (L): HA 4.221 4.221 4.016 0.205 RESID 413 (L): CA 56.399 56.399 57.517 -1.118 RESID 413 (L): CB 41.702 41.702 41.902 -0.200 RESID 413 (L): H 7.520 7.520 7.720 -0.200 RESID 414 (V): N 117.918 117.918 120.024 -2.106 RESID 414 (V): HA 3.550 3.550 3.565 -0.015 RESID 414 (V): CA 65.989 65.989 66.890 -0.901 RESID 414 (V): CB 31.317 31.317 30.855 0.462 RESID 414 (V): H 7.287 7.287 7.510 -0.223 RESID 415 (E): N 118.646 118.646 120.085 -1.439 RESID 415 (E): HA 4.020 4.020 3.938 0.082 RESID 415 (E): CA 58.907 58.907 60.007 -1.100 RESID 415 (E): CB 28.880 28.880 29.609 -0.729 RESID 415 (E): H 8.017 8.017 8.055 -0.038 RESID 416 (S): N 113.601 113.601 116.256 -2.655 RESID 416 (S): HA 4.313 4.313 4.145 0.168 RESID 416 (S): CA 60.967 60.967 62.001 -1.034 RESID 416 (S): CB 62.950 62.950 63.169 -0.219 RESID 416 (S): H 7.718 7.718 8.211 -0.493 RESID 417 (L): N 120.719 120.719 122.113 -1.394 RESID 417 (L): HA 4.249 4.249 3.992 0.257 RESID 417 (L): CA 56.530 56.530 57.942 -1.412 RESID 417 (L): CB 42.773 42.773 41.806 0.967 RESID 417 (L): H 7.866 7.866 8.377 -0.511 RESID 418 (C): N 115.958 115.958 118.854 -2.896 RESID 418 (C): HA 4.547 4.547 3.982 0.565 RESID 418 (C): CA 59.395 59.395 63.908 -4.513 RESID 418 (C): CB 27.706 27.706 27.355 0.351 RESID 418 (C): H 7.895 7.895 7.951 -0.056 RESID 419 (S): N 116.649 116.649 116.705 -0.056 RESID 419 (S): HA 4.468 4.468 4.152 0.316 RESID 419 (S): CA 58.500 58.500 61.416 -2.916 RESID 419 (S): CB 63.543 63.543 63.145 0.398 RESID 419 (S): H 7.874 7.874 8.221 -0.347 RESID 420 (E): N 122.588 122.588 120.259 2.329 RESID 420 (E): HA 4.398 4.398 4.180 0.218 RESID 420 (E): CA 56.280 56.280 57.379 -1.099 RESID 420 (E): CB 29.906 29.906 29.207 0.699 RESID 420 (E): H 8.455 8.455 8.198 0.257 RESID 421 (S): N 116.577 116.577 112.987 3.590 RESID 421 (S): HA 4.544 4.544 4.433 0.111 RESID 421 (S): CA 58.123 58.123 58.329 -0.206 RESID 421 (S): CB 63.468 63.468 63.074 0.394 RESID 421 (S): H 8.347 8.347 7.556 0.791 RESID 422 (T): N 115.750 115.750 117.264 -1.514 RESID 422 (T): HA 4.400 4.400 4.264 0.136 RESID 422 (T): CA 61.459 61.459 62.298 -0.839 RESID 422 (T): CB 69.302 69.302 69.350 -0.048 RESID 422 (T): H 8.170 8.170 7.351 0.819 RESID 423 (A): N 126.283 126.283 125.707 0.576 RESID 423 (A): HA 4.430 4.430 4.327 0.103 RESID 423 (A): CA 52.251 52.251 52.385 -0.134 RESID 423 (A): CB 18.917 18.917 19.250 -0.334 RESID 423 (A): H 8.257 8.257 8.380 -0.123 RESID 424 (T): N 113.037 113.037 111.283 1.754 RESID 424 (T): HA 4.379 4.379 4.420 -0.041 RESID 424 (T): CA 61.184 61.184 62.331 -1.147 RESID 424 (T): CB 69.503 69.503 69.499 0.004 RESID 424 (T): H 8.085 8.085 8.483 -0.398 RESID 425 (S): N 119.377 119.377 117.082 2.295 RESID 425 (S): CA 55.912 55.912 56.359 -0.447 RESID 425 (S): CB 63.141 63.141 64.583 -1.442 RESID 425 (S): H 8.236 8.236 8.062 0.174 RESID 426 (P): HA 4.520 4.520 4.518 0.002 RESID 426 (P): CA 63.158 63.158 63.430 -0.272 RESID 426 (P): CB 31.588 31.588 32.016 -0.428 N HA C CA CB H RESID 336 (Y): 0.715 -0.074 ----- 0.118 0.349 -0.222 RESID 337 (S): -1.347 -0.202 ----- -0.773 -0.082 0.765 RESID 338 (S): 0.171 0.154 ----- -0.489 0.254 -0.193 RESID 339 (L): 0.619 ----- ----- -0.494 0.386 0.435 RESID 341 (P): ----- -0.165 ----- 0.164 -0.173 ----- RESID 342 (A): -3.072 0.065 ----- -0.226 -0.209 0.280 RESID 343 (K): -0.825 0.316 ----- -2.284 -0.698 -0.404 RESID 344 (R): 0.411 -0.208 ----- 1.564 0.239 0.121 RESID 345 (E): -1.858 -0.114 ----- -0.341 -0.217 0.451 RESID 346 (E): -0.313 -0.074 ----- -0.319 0.300 -0.404 RESID 347 (V): 0.610 -0.140 ----- 0.119 0.073 0.456 RESID 348 (E): -3.027 -0.402 ----- -0.517 -0.363 0.428 RESID 349 (K): -3.215 -0.034 ----- -0.285 -0.229 -0.286 RESID 350 (L): -0.487 0.189 ----- -1.895 -0.087 -0.219 RESID 351 (L): -1.479 0.055 ----- -3.100 0.633 -0.337 RESID 352 (N): 6.511 0.116 ----- -0.778 2.355 -1.428 RESID 353 (G): 11.027 ----- ----- -0.172 ----- 0.769 RESID 354 (S): 0.436 0.034 ----- -0.685 -0.749 0.436 RESID 355 (A): -0.432 -0.007 ----- -0.409 -2.533 0.983 RESID 356 (G): -0.688 ----- ----- -0.908 ----- -0.346 RESID 357 (D): -0.212 -0.154 ----- -0.913 -0.061 0.073 RESID 358 (T): 4.722 -0.361 ----- 1.641 -1.056 0.269 RESID 359 (W): -3.527 -0.335 ----- 0.335 -1.304 0.458 RESID 360 (R): 2.766 -0.309 ----- -0.260 -0.201 -0.869 RESID 361 (H): 1.959 0.128 ----- -2.296 -0.122 -0.300 RESID 362 (L): 0.233 -0.020 ----- -0.922 -0.024 0.017 RESID 363 (A): -1.719 -0.275 ----- -0.205 0.252 0.006 RESID 364 (G): -3.231 ----- ----- -0.534 ----- -0.446 RESID 365 (E): 2.164 0.074 ----- -0.242 -0.001 0.004 RESID 366 (L): -0.352 0.177 ----- -1.112 -1.013 -0.490 RESID 367 (G): 0.351 ----- ----- -0.034 ----- 0.225 RESID 368 (Y): -0.481 0.236 ----- -0.376 -0.587 0.097 RESID 369 (Q): -2.348 ----- ----- -1.181 -1.223 0.825 RESID 370 (P): ----- -0.110 ----- 1.163 -0.096 ----- RESID 371 (E): -1.650 0.206 ----- -0.142 -0.334 0.488 RESID 372 (H): 0.663 0.549 ----- -2.479 2.489 -0.278 RESID 373 (I): -1.005 0.002 ----- 0.036 0.020 0.506 RESID 374 (D): -1.530 0.123 ----- 0.109 0.194 -0.134 RESID 375 (S): 1.577 1.074 ----- 0.782 -0.713 0.277 RESID 376 (F): 0.296 0.375 ----- -0.806 0.134 -0.356 RESID 377 (T): 0.044 -0.190 ----- 1.538 1.315 -0.097 RESID 378 (H): -2.888 0.235 ----- -1.718 -1.037 0.032 RESID 379 (E): 0.943 -0.331 ----- -0.061 -2.462 -0.271 RESID 380 (A): -1.958 -0.172 ----- 0.555 -1.073 0.029 RESID 381 (C): -3.091 ----- ----- -0.265 -1.857 0.012 RESID 382 (P): ----- -0.569 ----- 0.689 -0.875 ----- RESID 383 (V): -3.929 0.090 ----- 0.127 -0.996 0.614 RESID 384 (R): 1.251 -0.173 ----- -0.863 0.610 -0.759 RESID 385 (A): -0.645 -0.046 ----- -0.450 -0.290 -0.142 RESID 386 (L): 1.124 0.201 ----- -0.210 -0.314 0.289 RESID 387 (L): -0.060 0.190 ----- -0.258 -0.892 -0.092 RESID 388 (A): -1.373 0.188 ----- -0.789 -0.511 0.175 RESID 389 (S): -1.095 0.033 ----- -0.352 -0.687 -0.581 RESID 390 (W): 1.821 -0.346 ----- 0.501 -1.846 0.937 RESID 391 (A): -6.397 -0.414 ----- -1.517 0.192 0.267 RESID 392 (T): -1.988 0.085 ----- -0.404 0.782 -0.477 RESID 393 (Q): 0.699 -0.212 ----- 0.708 -2.447 0.279 RESID 394 (D): -0.975 -0.029 ----- -0.326 -0.322 -0.092 RESID 395 (S): -5.916 0.003 ----- -3.174 -0.252 -0.604 RESID 396 (A): 3.753 1.892 ----- 0.880 -1.662 -0.083 RESID 397 (T): 3.207 0.367 ----- -2.691 0.788 0.493 RESID 398 (L): -2.106 0.319 ----- -0.896 -0.860 0.230 RESID 399 (D): -2.078 0.019 ----- -0.316 -0.254 0.048 RESID 400 (A): 0.734 0.110 ----- -0.333 -0.436 0.607 RESID 401 (L): 1.514 -0.038 ----- -0.260 -1.151 0.205 RESID 402 (L): -1.399 0.053 ----- -0.388 -1.088 0.105 RESID 403 (A): -0.983 0.098 ----- -0.314 -0.404 -0.125 RESID 404 (A): -0.683 -0.118 ----- 0.295 -0.182 -0.083 RESID 405 (L): -2.400 0.125 ----- -1.244 -0.127 -0.252 RESID 406 (R): -0.246 -0.161 ----- 0.486 -0.288 -0.100 RESID 407 (R): 0.042 -0.005 ----- 0.949 0.042 0.241 RESID 408 (I): -2.439 0.383 ----- -0.204 -1.105 -0.110 RESID 409 (Q): -1.475 0.046 ----- -0.598 -1.002 0.171 RESID 410 (R): -0.460 0.459 ----- -2.305 -2.956 -0.280 RESID 411 (A): -0.211 -0.028 ----- -0.377 -0.529 -0.291 RESID 412 (D): -2.286 -0.038 ----- -2.084 -2.033 0.523 RESID 413 (L): 0.547 0.205 ----- -1.118 -0.200 -0.200 RESID 414 (V): -2.106 -0.015 ----- -0.901 0.462 -0.223 RESID 415 (E): -1.439 0.082 ----- -1.100 -0.729 -0.038 RESID 416 (S): -2.655 0.168 ----- -1.034 -0.219 -0.493 RESID 417 (L): -1.394 0.257 ----- -1.412 0.967 -0.511 RESID 418 (C): -2.896 0.565 ----- -4.513 0.351 -0.056 RESID 419 (S): -0.056 0.316 ----- -2.916 0.398 -0.347 RESID 420 (E): 2.329 0.218 ----- -1.099 0.699 0.257 RESID 421 (S): 3.590 0.111 ----- -0.206 0.394 0.791 RESID 422 (T): -1.514 0.136 ----- -0.839 -0.048 0.819 RESID 423 (A): 0.576 0.103 ----- -0.134 -0.334 -0.123 RESID 424 (T): 1.754 -0.041 ----- -1.147 0.004 -0.398 RESID 425 (S): 2.295 ----- ----- -0.447 -1.442 0.174 RESID 426 (P): ----- 0.002 ----- -0.272 -0.428 ----- DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 87 Average Difference: 0.377 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 85 Average Difference: -0.070 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 91 Average Difference: 0.575 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 87 Average Difference: 0.366 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 87 Average Difference: -0.025 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 122.043 -1.423 RESID 335 (L): HA 4.287 4.287 4.359 -0.072 RESID 335 (L): CA 55.162 55.162 55.617 -0.455 RESID 335 (L): CB 41.170 41.170 41.924 -0.754 RESID 335 (L): H 8.199 8.199 7.856 0.343 RESID 336 (Y): N 126.786 126.786 127.556 -0.770 RESID 336 (Y): HA 4.089 4.089 4.095 -0.006 RESID 336 (Y): CA 61.763 61.763 61.889 -0.126 RESID 336 (Y): CB 38.965 38.965 38.892 0.073 RESID 336 (Y): H 8.905 8.905 9.323 -0.418 RESID 337 (S): N 111.277 111.277 112.693 -1.416 RESID 337 (S): HA 4.027 4.027 4.155 -0.128 RESID 337 (S): CA 59.545 59.545 60.523 -0.978 RESID 337 (S): CB 62.530 62.530 62.668 -0.138 RESID 337 (S): H 9.291 9.291 8.647 0.644 RESID 338 (S): N 115.966 115.966 114.627 1.339 RESID 338 (S): HA 4.511 4.511 4.372 0.139 RESID 338 (S): CA 58.349 58.349 58.666 -0.317 RESID 338 (S): CB 63.785 63.785 63.613 0.172 RESID 338 (S): H 7.519 7.519 7.588 -0.069 RESID 339 (L): N 124.049 124.049 123.780 0.269 RESID 339 (L): CA 53.084 53.084 53.560 -0.476 RESID 339 (L): CB 41.356 41.356 41.032 0.324 RESID 339 (L): H 7.593 7.593 7.114 0.479 RESID 341 (P): HA 4.033 4.033 4.180 -0.147 RESID 341 (P): CA 65.596 65.596 65.523 0.073 RESID 341 (P): CB 31.370 31.370 31.485 -0.115 RESID 342 (A): N 117.577 117.577 120.440 -2.863 RESID 342 (A): HA 4.194 4.194 4.052 0.142 RESID 342 (A): CA 54.703 54.703 55.098 -0.395 RESID 342 (A): CB 18.052 18.052 18.032 0.020 RESID 342 (A): H 8.656 8.656 8.430 0.226 RESID 343 (K): N 117.177 117.177 116.830 0.347 RESID 343 (K): HA 4.341 4.341 4.060 0.281 RESID 343 (K): CA 56.547 56.547 58.888 -2.341 RESID 343 (K): CB 31.345 31.345 32.120 -0.775 RESID 343 (K): H 7.273 7.273 7.750 -0.477 RESID 344 (R): N 118.906 118.906 119.012 -0.106 RESID 344 (R): HA 3.870 3.870 4.364 -0.494 RESID 344 (R): CA 59.977 59.977 59.187 0.790 RESID 344 (R): CB 29.711 29.711 30.323 -0.612 RESID 344 (R): H 7.583 7.583 7.308 0.275 RESID 345 (E): N 117.580 117.580 119.652 -2.072 RESID 345 (E): HA 3.956 3.956 4.044 -0.088 RESID 345 (E): CA 59.016 59.016 59.399 -0.383 RESID 345 (E): CB 29.000 29.000 29.089 -0.089 RESID 345 (E): H 8.221 8.221 8.484 -0.263 RESID 346 (E): N 119.310 119.310 119.078 0.232 RESID 346 (E): HA 4.039 4.039 4.115 -0.076 RESID 346 (E): CA 59.074 59.074 59.563 -0.489 RESID 346 (E): CB 29.385 29.385 29.167 0.218 RESID 346 (E): H 7.372 7.372 8.190 -0.818 RESID 347 (V): N 119.380 119.380 119.121 0.259 RESID 347 (V): HA 3.503 3.503 3.741 -0.238 RESID 347 (V): CA 66.670 66.670 66.304 0.366 RESID 347 (V): CB 31.000 31.000 31.327 -0.327 RESID 347 (V): H 7.974 7.974 7.528 0.446 RESID 348 (E): N 116.894 116.894 119.734 -2.840 RESID 348 (E): HA 3.565 3.565 3.941 -0.376 RESID 348 (E): CA 59.438 59.438 59.893 -0.455 RESID 348 (E): CB 28.833 28.833 29.199 -0.366 RESID 348 (E): H 8.054 8.054 7.821 0.233 RESID 349 (K): N 116.820 116.820 119.645 -2.825 RESID 349 (K): HA 4.032 4.032 4.063 -0.031 RESID 349 (K): CA 58.827 58.827 59.082 -0.255 RESID 349 (K): CB 32.188 32.188 32.412 -0.224 RESID 349 (K): H 7.818 7.818 8.084 -0.266 RESID 350 (L): N 119.412 119.412 120.633 -1.221 RESID 350 (L): HA 4.214 4.214 4.025 0.189 RESID 350 (L): CA 56.421 56.421 58.020 -1.599 RESID 350 (L): CB 42.000 42.000 42.049 -0.049 RESID 350 (L): H 7.922 7.922 8.084 -0.162 RESID 351 (L): N 117.000 117.000 118.206 -1.206 RESID 351 (L): HA 4.322 4.322 3.933 0.389 RESID 351 (L): CA 54.455 54.455 58.408 -3.954 RESID 351 (L): CB 42.453 42.453 41.596 0.857 RESID 351 (L): H 7.519 7.519 7.969 -0.450 RESID 352 (N): N 122.679 122.679 117.064 5.615 RESID 352 (N): HA 4.640 4.640 4.448 0.192 RESID 352 (N): CA 54.573 54.573 55.951 -1.378 RESID 352 (N): CB 41.100 41.100 38.544 2.556 RESID 352 (N): H 7.237 7.237 8.354 -1.117 RESID 353 (G): N 115.977 115.977 105.736 10.241 RESID 353 (G): CA 45.340 45.340 45.281 0.059 RESID 353 (G): H 8.638 8.638 7.814 0.824 RESID 354 (S): N 117.878 117.878 114.303 3.575 RESID 354 (S): HA 4.640 4.640 4.632 0.008 RESID 354 (S): CA 58.437 58.437 58.302 0.135 RESID 354 (S): CB 64.586 64.586 65.176 -0.590 RESID 354 (S): H 8.800 8.800 7.942 0.858 RESID 355 (A): N 122.760 122.760 123.140 -0.380 RESID 355 (A): HA 4.551 4.551 4.561 -0.010 RESID 355 (A): CA 52.133 52.133 52.690 -0.557 RESID 355 (A): CB 17.908 17.908 19.824 -1.916 RESID 355 (A): H 8.404 8.404 7.921 0.483 RESID 356 (G): N 107.748 107.748 108.696 -0.948 RESID 356 (G): CA 45.200 45.200 46.696 -1.496 RESID 356 (G): H 8.379 8.379 8.412 -0.033 RESID 357 (D): N 117.021 117.021 116.321 0.700 RESID 357 (D): HA 4.545 4.545 4.704 -0.159 RESID 357 (D): CA 53.839 53.839 54.715 -0.876 RESID 357 (D): CB 40.902 40.902 40.659 0.243 RESID 357 (D): H 8.260 8.260 7.591 0.669 RESID 358 (T): N 118.470 118.470 114.312 4.158 RESID 358 (T): HA 3.796 3.796 4.122 -0.326 RESID 358 (T): CA 67.200 67.200 65.082 2.119 RESID 358 (T): CB 67.500 67.500 68.118 -0.618 RESID 358 (T): H 8.130 8.130 8.501 -0.371 RESID 359 (W): N 118.128 118.128 121.333 -3.205 RESID 359 (W): HA 3.965 3.965 4.298 -0.333 RESID 359 (W): CA 59.400 59.400 59.206 0.194 RESID 359 (W): CB 26.700 26.700 27.921 -1.221 RESID 359 (W): H 8.612 8.612 8.268 0.344 RESID 360 (R): N 122.540 122.540 119.429 3.111 RESID 360 (R): HA 3.013 3.013 3.405 -0.392 RESID 360 (R): CA 58.952 58.952 59.274 -0.322 RESID 360 (R): CB 28.955 28.955 29.160 -0.205 RESID 360 (R): H 6.248 6.248 7.365 -1.117 RESID 361 (H): N 120.330 120.330 118.788 1.542 RESID 361 (H): HA 4.390 4.390 4.297 0.093 RESID 361 (H): CA 57.400 57.400 59.283 -1.883 RESID 361 (H): CB 29.820 29.820 29.915 -0.095 RESID 361 (H): H 7.262 7.262 7.682 -0.420 RESID 362 (L): N 120.602 120.602 121.066 -0.464 RESID 362 (L): HA 3.818 3.818 3.944 -0.126 RESID 362 (L): CA 57.317 57.317 57.948 -0.631 RESID 362 (L): CB 41.430 41.430 41.831 -0.402 RESID 362 (L): H 8.428 8.428 8.382 0.046 RESID 363 (A): N 119.079 119.079 120.251 -1.172 RESID 363 (A): HA 3.858 3.858 4.206 -0.348 RESID 363 (A): CA 55.239 55.239 55.429 -0.190 RESID 363 (A): CB 18.300 18.300 18.177 0.123 RESID 363 (A): H 8.458 8.458 8.550 -0.092 RESID 364 (G): N 103.410 103.410 106.785 -3.375 RESID 364 (G): CA 46.610 46.610 47.135 -0.525 RESID 364 (G): H 7.645 7.645 7.964 -0.319 RESID 365 (E): N 122.343 122.343 120.711 1.632 RESID 365 (E): HA 4.324 4.324 4.180 0.144 RESID 365 (E): CA 57.269 57.269 57.507 -0.238 RESID 365 (E): CB 29.341 29.341 29.383 -0.042 RESID 365 (E): H 7.781 7.781 8.004 -0.223 RESID 366 (L): N 117.720 117.720 117.388 0.332 RESID 366 (L): HA 4.386 4.386 4.132 0.254 RESID 366 (L): CA 54.200 54.200 55.088 -0.888 RESID 366 (L): CB 41.000 41.000 42.154 -1.154 RESID 366 (L): H 7.866 7.866 8.006 -0.140 RESID 367 (G): N 105.723 105.723 105.633 0.090 RESID 367 (G): CA 45.093 45.093 45.106 -0.014 RESID 367 (G): H 7.654 7.654 7.432 0.222 RESID 368 (Y): N 119.660 119.660 120.076 -0.416 RESID 368 (Y): HA 4.503 4.503 4.245 0.258 RESID 368 (Y): CA 59.116 59.116 59.561 -0.445 RESID 368 (Y): CB 38.346 38.346 38.921 -0.575 RESID 368 (Y): H 7.992 7.992 7.935 0.057 RESID 369 (Q): N 123.038 123.038 124.982 -1.944 RESID 369 (Q): CA 53.635 53.635 54.648 -1.013 RESID 369 (Q): CB 27.487 27.487 28.729 -1.242 RESID 369 (Q): H 9.687 9.687 8.850 0.837 RESID 370 (P): HA 4.122 4.122 4.228 -0.106 RESID 370 (P): CA 66.461 66.461 65.331 1.130 RESID 370 (P): CB 31.693 31.693 31.781 -0.088 RESID 371 (E): N 116.210 116.210 117.139 -0.929 RESID 371 (E): HA 4.175 4.175 4.003 0.172 RESID 371 (E): CA 58.905 58.905 58.926 -0.021 RESID 371 (E): CB 28.059 28.059 28.354 -0.295 RESID 371 (E): H 9.512 9.512 9.013 0.499 RESID 372 (H): N 120.015 120.015 118.959 1.056 RESID 372 (H): HA 4.541 4.541 4.110 0.431 RESID 372 (H): CA 57.164 57.164 59.454 -2.290 RESID 372 (H): CB 32.172 32.172 29.893 2.279 RESID 372 (H): H 7.544 7.544 7.871 -0.327 RESID 373 (I): N 120.084 120.084 121.263 -1.179 RESID 373 (I): HA 3.799 3.799 3.840 -0.041 RESID 373 (I): CA 65.618 65.618 65.624 -0.006 RESID 373 (I): CB 37.723 37.723 37.693 0.030 RESID 373 (I): H 7.991 7.991 7.371 0.620 RESID 374 (D): N 117.700 117.700 119.589 -1.889 RESID 374 (D): HA 4.581 4.581 4.593 -0.012 RESID 374 (D): CA 56.877 56.877 57.284 -0.407 RESID 374 (D): CB 40.500 40.500 40.404 0.096 RESID 374 (D): H 8.123 8.123 8.474 -0.351 RESID 375 (S): N 115.183 115.183 115.620 -0.437 RESID 375 (S): HA 4.271 4.271 4.143 0.128 RESID 375 (S): CA 61.109 61.109 60.372 0.737 RESID 375 (S): CB 62.318 62.318 63.166 -0.848 RESID 375 (S): H 7.578 7.578 7.379 0.199 RESID 376 (F): N 120.100 120.100 122.960 -2.860 RESID 376 (F): HA 4.553 4.553 4.294 0.259 RESID 376 (F): CA 58.171 58.171 58.872 -0.701 RESID 376 (F): CB 38.166 38.166 37.991 0.175 RESID 376 (F): H 7.789 7.789 8.329 -0.540 RESID 377 (T): N 110.223 110.223 110.719 -0.496 RESID 377 (T): HA 3.927 3.927 4.182 -0.255 RESID 377 (T): CA 65.098 65.098 63.743 1.355 RESID 377 (T): CB 69.327 69.327 68.286 1.041 RESID 377 (T): H 7.729 7.729 8.022 -0.293 RESID 378 (H): N 116.200 116.200 119.348 -3.148 RESID 378 (H): HA 4.674 4.674 4.467 0.207 RESID 378 (H): CA 55.407 55.407 58.258 -2.851 RESID 378 (H): CB 28.915 28.915 29.668 -0.753 RESID 378 (H): H 7.560 7.560 7.710 -0.150 RESID 379 (E): N 119.598 119.598 118.584 1.014 RESID 379 (E): HA 4.232 4.232 4.573 -0.341 RESID 379 (E): CA 54.968 54.968 55.015 -0.047 RESID 379 (E): CB 29.600 29.600 31.732 -2.132 RESID 379 (E): H 7.239 7.239 7.575 -0.336 RESID 380 (A): N 123.263 123.263 125.398 -2.135 RESID 380 (A): HA 4.050 4.050 4.202 -0.152 RESID 380 (A): CA 54.353 54.353 53.847 0.506 RESID 380 (A): CB 17.785 17.785 18.771 -0.986 RESID 380 (A): H 8.615 8.615 8.473 0.142 RESID 381 (C): N 114.630 114.630 117.765 -3.135 RESID 381 (C): CA 55.050 55.050 55.745 -0.695 RESID 381 (C): CB 26.522 26.522 27.802 -1.280 RESID 381 (C): H 7.984 7.984 7.930 0.054 RESID 382 (P): HA 3.550 3.550 4.160 -0.610 RESID 382 (P): CA 65.600 65.600 64.900 0.700 RESID 382 (P): CB 30.200 30.200 31.279 -1.079 RESID 383 (V): N 114.730 114.730 118.706 -3.976 RESID 383 (V): HA 3.498 3.498 3.324 0.174 RESID 383 (V): CA 65.300 65.300 65.161 0.139 RESID 383 (V): CB 30.500 30.500 31.469 -0.969 RESID 383 (V): H 8.277 8.277 7.627 0.650 RESID 384 (R): N 120.648 120.648 119.195 1.453 RESID 384 (R): HA 3.848 3.848 4.030 -0.182 RESID 384 (R): CA 58.860 58.860 59.149 -0.289 RESID 384 (R): CB 29.954 29.954 29.355 0.599 RESID 384 (R): H 7.175 7.175 7.989 -0.814 RESID 385 (A): N 121.939 121.939 123.240 -1.301 RESID 385 (A): HA 4.080 4.080 4.075 0.005 RESID 385 (A): CA 54.156 54.156 54.768 -0.612 RESID 385 (A): CB 17.991 17.991 18.450 -0.459 RESID 385 (A): H 7.261 7.261 7.320 -0.059 RESID 386 (L): N 120.970 120.970 119.890 1.080 RESID 386 (L): HA 2.927 2.927 2.561 0.366 RESID 386 (L): CA 57.093 57.093 57.324 -0.231 RESID 386 (L): CB 41.070 41.070 41.413 -0.343 RESID 386 (L): H 8.089 8.089 7.824 0.265 RESID 387 (L): N 117.580 117.580 117.884 -0.304 RESID 387 (L): HA 4.109 4.109 3.833 0.276 RESID 387 (L): CA 57.554 57.554 57.855 -0.301 RESID 387 (L): CB 40.516 40.516 41.439 -0.923 RESID 387 (L): H 8.125 8.125 8.053 0.072 RESID 388 (A): N 120.669 120.669 121.636 -0.967 RESID 388 (A): HA 4.195 4.195 4.067 0.128 RESID 388 (A): CA 54.459 54.459 55.060 -0.601 RESID 388 (A): CB 17.646 17.646 18.343 -0.697 RESID 388 (A): H 8.091 8.091 7.894 0.197 RESID 389 (S): N 112.108 112.108 113.366 -1.258 RESID 389 (S): HA 4.447 4.447 4.452 -0.005 RESID 389 (S): CA 60.185 60.185 60.383 -0.198 RESID 389 (S): CB 62.911 62.911 63.632 -0.721 RESID 389 (S): H 7.499 7.499 8.036 -0.537 RESID 390 (W): N 125.617 125.617 124.265 1.352 RESID 390 (W): HA 4.368 4.368 4.792 -0.424 RESID 390 (W): CA 61.155 61.155 60.396 0.759 RESID 390 (W): CB 27.869 27.869 29.899 -2.030 RESID 390 (W): H 9.069 9.069 8.487 0.582 RESID 391 (A): N 114.620 114.620 120.667 -6.047 RESID 391 (A): HA 3.702 3.702 4.070 -0.368 RESID 391 (A): CA 53.000 53.000 54.497 -1.497 RESID 391 (A): CB 18.826 18.826 18.385 0.441 RESID 391 (A): H 8.398 8.398 7.823 0.575 RESID 392 (T): N 106.581 106.581 108.222 -1.641 RESID 392 (T): HA 4.263 4.263 4.120 0.143 RESID 392 (T): CA 62.419 62.419 63.112 -0.693 RESID 392 (T): CB 69.357 69.357 68.705 0.652 RESID 392 (T): H 7.312 7.312 7.981 -0.668 RESID 393 (Q): N 121.010 121.010 120.319 0.691 RESID 393 (Q): HA 4.364 4.364 4.582 -0.218 RESID 393 (Q): CA 55.177 55.177 54.445 0.732 RESID 393 (Q): CB 29.473 29.473 31.780 -2.307 RESID 393 (Q): H 7.731 7.731 7.342 0.389 RESID 394 (D): N 121.350 121.350 123.212 -1.862 RESID 394 (D): HA 4.307 4.307 4.320 -0.013 RESID 394 (D): CA 55.700 55.700 56.172 -0.472 RESID 394 (D): CB 40.139 40.139 40.427 -0.288 RESID 394 (D): H 8.630 8.630 8.691 -0.061 RESID 395 (S): N 108.736 108.736 114.627 -5.891 RESID 395 (S): HA 4.133 4.133 4.147 -0.015 RESID 395 (S): CA 56.721 56.721 59.744 -3.023 RESID 395 (S): CB 62.513 62.513 62.846 -0.333 RESID 395 (S): H 7.512 7.512 8.012 -0.500 RESID 396 (A): N 127.664 127.664 124.365 3.299 RESID 396 (A): HA 4.014 4.014 2.365 1.649 RESID 396 (A): CA 51.709 51.709 51.013 0.696 RESID 396 (A): CB 15.916 15.916 17.431 -1.515 RESID 396 (A): H 7.138 7.138 7.269 -0.131 RESID 397 (T): N 115.030 115.030 111.884 3.146 RESID 397 (T): HA 4.734 4.734 4.338 0.396 RESID 397 (T): CA 59.224 59.224 62.242 -3.018 RESID 397 (T): CB 70.910 70.910 70.097 0.813 RESID 397 (T): H 7.861 7.861 7.505 0.356 RESID 398 (L): N 122.203 122.203 125.106 -2.903 RESID 398 (L): HA 4.413 4.413 4.088 0.325 RESID 398 (L): CA 58.124 58.124 58.793 -0.669 RESID 398 (L): CB 40.883 40.883 41.807 -0.924 RESID 398 (L): H 8.872 8.872 8.591 0.281 RESID 399 (D): N 116.966 116.966 119.068 -2.102 RESID 399 (D): HA 4.391 4.391 4.301 0.090 RESID 399 (D): CA 57.532 57.532 58.531 -0.999 RESID 399 (D): CB 40.474 40.474 40.128 0.346 RESID 399 (D): H 8.698 8.698 8.486 0.212 RESID 400 (A): N 123.237 123.237 122.417 0.820 RESID 400 (A): HA 4.318 4.318 4.235 0.083 RESID 400 (A): CA 54.662 54.662 54.985 -0.323 RESID 400 (A): CB 18.172 18.172 18.655 -0.483 RESID 400 (A): H 8.261 8.261 7.766 0.495 RESID 401 (L): N 121.846 121.846 120.524 1.322 RESID 401 (L): HA 3.849 3.849 3.867 -0.018 RESID 401 (L): CA 57.556 57.556 57.943 -0.387 RESID 401 (L): CB 40.962 40.962 42.177 -1.215 RESID 401 (L): H 8.061 8.061 8.122 -0.061 RESID 402 (L): N 117.731 117.731 118.507 -0.776 RESID 402 (L): HA 3.899 3.899 3.850 0.049 RESID 402 (L): CA 57.721 57.721 57.966 -0.245 RESID 402 (L): CB 40.318 40.318 41.463 -1.145 RESID 402 (L): H 8.725 8.725 8.647 0.078 RESID 403 (A): N 120.019 120.019 121.147 -1.128 RESID 403 (A): HA 4.053 4.053 3.945 0.108 RESID 403 (A): CA 54.783 54.783 55.104 -0.321 RESID 403 (A): CB 17.572 17.572 18.011 -0.439 RESID 403 (A): H 8.141 8.141 8.069 0.072 RESID 404 (A): N 121.270 121.270 120.879 0.391 RESID 404 (A): HA 3.890 3.890 3.994 -0.104 RESID 404 (A): CA 54.978 54.978 54.568 0.410 RESID 404 (A): CB 18.378 18.378 18.631 -0.253 RESID 404 (A): H 7.646 7.646 7.520 0.126 RESID 405 (L): N 116.562 116.562 118.288 -1.726 RESID 405 (L): HA 3.914 3.914 3.804 0.110 RESID 405 (L): CA 56.776 56.776 57.590 -0.814 RESID 405 (L): CB 41.409 41.409 41.477 -0.068 RESID 405 (L): H 8.128 8.128 8.165 -0.037 RESID 406 (R): N 118.370 118.370 118.584 -0.214 RESID 406 (R): HA 3.884 3.884 4.027 -0.143 RESID 406 (R): CA 59.766 59.766 59.587 0.178 RESID 406 (R): CB 29.391 29.391 29.832 -0.441 RESID 406 (R): H 8.036 8.036 8.002 0.034 RESID 407 (R): N 120.166 120.166 116.745 3.421 RESID 407 (R): HA 4.146 4.146 4.170 -0.024 RESID 407 (R): CA 59.735 59.735 58.006 1.729 RESID 407 (R): CB 29.985 29.985 30.121 -0.136 RESID 407 (R): H 7.885 7.885 7.802 0.083 RESID 408 (I): N 110.667 110.667 110.899 -0.232 RESID 408 (I): HA 4.603 4.603 4.355 0.248 RESID 408 (I): CA 60.840 60.840 59.735 1.105 RESID 408 (I): CB 36.543 36.543 38.609 -2.066 RESID 408 (I): H 7.353 7.353 7.330 0.023 RESID 409 (Q): N 113.809 113.809 116.745 -2.936 RESID 409 (Q): HA 4.012 4.012 3.921 0.091 RESID 409 (Q): CA 56.594 56.594 57.432 -0.838 RESID 409 (Q): CB 24.903 24.903 26.305 -1.402 RESID 409 (Q): H 7.744 7.744 7.743 0.001 RESID 410 (R): N 117.456 117.456 118.481 -1.025 RESID 410 (R): HA 5.081 5.081 4.189 0.892 RESID 410 (R): CA 51.126 51.126 55.430 -4.304 RESID 410 (R): CB 26.929 26.929 29.603 -2.674 RESID 410 (R): H 8.083 8.083 7.857 0.226 RESID 411 (A): N 123.150 123.150 122.946 0.204 RESID 411 (A): HA 3.930 3.930 4.040 -0.110 RESID 411 (A): CA 54.428 54.428 54.782 -0.354 RESID 411 (A): CB 18.007 18.007 18.139 -0.132 RESID 411 (A): H 8.132 8.132 8.371 -0.239 RESID 412 (D): N 116.480 116.480 119.465 -2.985 RESID 412 (D): HA 4.310 4.310 4.361 -0.051 RESID 412 (D): CA 55.810 55.810 57.691 -1.881 RESID 412 (D): CB 38.466 38.466 40.623 -2.157 RESID 412 (D): H 8.995 8.995 8.121 0.874 RESID 413 (L): N 120.767 120.767 120.512 0.255 RESID 413 (L): HA 4.221 4.221 4.168 0.053 RESID 413 (L): CA 56.399 56.399 57.364 -0.966 RESID 413 (L): CB 41.702 41.702 41.980 -0.278 RESID 413 (L): H 7.520 7.520 7.733 -0.213 RESID 414 (V): N 117.918 117.918 120.555 -2.637 RESID 414 (V): HA 3.550 3.550 3.535 0.015 RESID 414 (V): CA 65.989 65.989 67.220 -1.231 RESID 414 (V): CB 31.317 31.317 30.909 0.408 RESID 414 (V): H 7.287 7.287 7.973 -0.686 RESID 415 (E): N 118.646 118.646 119.843 -1.197 RESID 415 (E): HA 4.020 4.020 3.889 0.131 RESID 415 (E): CA 58.907 58.907 59.825 -0.918 RESID 415 (E): CB 28.880 28.880 29.606 -0.726 RESID 415 (E): H 8.017 8.017 8.144 -0.127 RESID 416 (S): N 113.601 113.601 116.586 -2.985 RESID 416 (S): HA 4.313 4.313 4.155 0.158 RESID 416 (S): CA 60.967 60.967 61.800 -0.833 RESID 416 (S): CB 62.950 62.950 63.224 -0.274 RESID 416 (S): H 7.718 7.718 7.955 -0.237 RESID 417 (L): N 120.719 120.719 121.921 -1.202 RESID 417 (L): HA 4.249 4.249 4.024 0.225 RESID 417 (L): CA 56.530 56.530 57.535 -1.005 RESID 417 (L): CB 42.773 42.773 41.910 0.863 RESID 417 (L): H 7.866 7.866 8.296 -0.430 RESID 418 (C): N 115.958 115.958 117.635 -1.677 RESID 418 (C): HA 4.547 4.547 3.999 0.548 RESID 418 (C): CA 59.395 59.395 63.810 -4.415 RESID 418 (C): CB 27.706 27.706 27.371 0.335 RESID 418 (C): H 7.895 7.895 8.024 -0.129 RESID 419 (S): N 116.649 116.649 116.821 -0.172 RESID 419 (S): HA 4.468 4.468 4.229 0.239 RESID 419 (S): CA 58.500 58.500 61.021 -2.521 RESID 419 (S): CB 63.543 63.543 63.196 0.347 RESID 419 (S): H 7.874 7.874 7.934 -0.060 RESID 420 (E): N 122.588 122.588 119.281 3.307 RESID 420 (E): HA 4.398 4.398 4.288 0.110 RESID 420 (E): CA 56.280 56.280 56.309 -0.029 RESID 420 (E): CB 29.906 29.906 29.405 0.501 RESID 420 (E): H 8.455 8.455 8.133 0.322 RESID 421 (S): N 116.577 116.577 114.424 2.153 RESID 421 (S): HA 4.544 4.544 4.389 0.155 RESID 421 (S): CA 58.123 58.123 58.570 -0.447 RESID 421 (S): CB 63.468 63.468 62.973 0.495 RESID 421 (S): H 8.347 8.347 7.483 0.864 RESID 422 (T): N 115.750 115.750 118.758 -3.008 RESID 422 (T): HA 4.400 4.400 4.221 0.179 RESID 422 (T): CA 61.459 61.459 63.504 -2.045 RESID 422 (T): CB 69.302 69.302 69.460 -0.158 RESID 422 (T): H 8.170 8.170 7.685 0.485 RESID 423 (A): N 126.283 126.283 129.865 -3.582 RESID 423 (A): HA 4.430 4.430 4.316 0.114 RESID 423 (A): CA 52.251 52.251 52.411 -0.160 RESID 423 (A): CB 18.917 18.917 19.420 -0.503 RESID 423 (A): H 8.257 8.257 8.287 -0.030 RESID 424 (T): N 113.037 113.037 112.978 0.059 RESID 424 (T): HA 4.379 4.379 4.541 -0.162 RESID 424 (T): CA 61.184 61.184 61.961 -0.777 RESID 424 (T): CB 69.503 69.503 68.624 0.879 RESID 424 (T): H 8.085 8.085 8.741 -0.656 RESID 425 (S): N 119.377 119.377 116.932 2.445 RESID 425 (S): CA 55.912 55.912 57.597 -1.685 RESID 425 (S): CB 63.141 63.141 62.855 0.286 RESID 425 (S): H 8.236 8.236 8.081 0.155 RESID 426 (P): HA 4.520 4.520 4.534 -0.014 RESID 426 (P): CA 63.158 63.158 63.409 -0.251 RESID 426 (P): CB 31.588 31.588 31.983 -0.396 N HA C CA CB H RESID 336 (Y): -0.770 -0.006 ----- -0.126 0.073 -0.418 RESID 337 (S): -1.416 -0.128 ----- -0.978 -0.138 0.644 RESID 338 (S): 1.339 0.139 ----- -0.317 0.172 -0.069 RESID 339 (L): 0.269 ----- ----- -0.476 0.324 0.479 RESID 341 (P): ----- -0.147 ----- 0.073 -0.115 ----- RESID 342 (A): -2.863 0.142 ----- -0.395 0.020 0.226 RESID 343 (K): 0.347 0.281 ----- -2.341 -0.775 -0.477 RESID 344 (R): -0.106 -0.494 ----- 0.790 -0.612 0.275 RESID 345 (E): -2.072 -0.088 ----- -0.383 -0.089 -0.263 RESID 346 (E): 0.232 -0.076 ----- -0.489 0.218 -0.818 RESID 347 (V): 0.259 -0.238 ----- 0.366 -0.327 0.446 RESID 348 (E): -2.840 -0.376 ----- -0.455 -0.366 0.233 RESID 349 (K): -2.825 -0.031 ----- -0.255 -0.224 -0.266 RESID 350 (L): -1.221 0.189 ----- -1.599 -0.049 -0.162 RESID 351 (L): -1.206 0.389 ----- -3.954 0.857 -0.450 RESID 352 (N): 5.615 0.192 ----- -1.378 2.556 -1.117 RESID 353 (G): 10.241 ----- ----- 0.059 ----- 0.824 RESID 354 (S): 3.575 0.008 ----- 0.135 -0.590 0.858 RESID 355 (A): -0.380 -0.010 ----- -0.557 -1.916 0.483 RESID 356 (G): -0.948 ----- ----- -1.496 ----- -0.033 RESID 357 (D): 0.700 -0.159 ----- -0.876 0.243 0.669 RESID 358 (T): 4.158 -0.326 ----- 2.119 -0.618 -0.371 RESID 359 (W): -3.205 -0.333 ----- 0.194 -1.221 0.344 RESID 360 (R): 3.111 -0.392 ----- -0.322 -0.205 -1.117 RESID 361 (H): 1.542 0.093 ----- -1.883 -0.095 -0.420 RESID 362 (L): -0.464 -0.126 ----- -0.631 -0.402 0.046 RESID 363 (A): -1.172 -0.348 ----- -0.190 0.123 -0.092 RESID 364 (G): -3.375 ----- ----- -0.525 ----- -0.319 RESID 365 (E): 1.632 0.144 ----- -0.238 -0.042 -0.223 RESID 366 (L): 0.332 0.254 ----- -0.888 -1.154 -0.140 RESID 367 (G): 0.090 ----- ----- -0.014 ----- 0.222 RESID 368 (Y): -0.416 0.258 ----- -0.445 -0.575 0.057 RESID 369 (Q): -1.944 ----- ----- -1.013 -1.242 0.837 RESID 370 (P): ----- -0.106 ----- 1.130 -0.088 ----- RESID 371 (E): -0.929 0.172 ----- -0.021 -0.295 0.499 RESID 372 (H): 1.056 0.431 ----- -2.290 2.279 -0.327 RESID 373 (I): -1.179 -0.041 ----- -0.006 0.030 0.620 RESID 374 (D): -1.889 -0.012 ----- -0.407 0.096 -0.351 RESID 375 (S): -0.437 0.128 ----- 0.737 -0.848 0.199 RESID 376 (F): -2.860 0.259 ----- -0.701 0.175 -0.540 RESID 377 (T): -0.496 -0.255 ----- 1.355 1.041 -0.293 RESID 378 (H): -3.148 0.207 ----- -2.851 -0.753 -0.150 RESID 379 (E): 1.014 -0.341 ----- -0.047 -2.132 -0.336 RESID 380 (A): -2.135 -0.152 ----- 0.506 -0.986 0.142 RESID 381 (C): -3.135 ----- ----- -0.695 -1.280 0.054 RESID 382 (P): ----- -0.610 ----- 0.700 -1.079 ----- RESID 383 (V): -3.976 0.174 ----- 0.139 -0.969 0.650 RESID 384 (R): 1.453 -0.182 ----- -0.289 0.599 -0.814 RESID 385 (A): -1.301 0.005 ----- -0.612 -0.459 -0.059 RESID 386 (L): 1.080 0.366 ----- -0.231 -0.343 0.265 RESID 387 (L): -0.304 0.276 ----- -0.301 -0.923 0.072 RESID 388 (A): -0.967 0.128 ----- -0.601 -0.697 0.197 RESID 389 (S): -1.258 -0.005 ----- -0.198 -0.721 -0.537 RESID 390 (W): 1.352 -0.424 ----- 0.759 -2.030 0.582 RESID 391 (A): -6.047 -0.368 ----- -1.497 0.441 0.575 RESID 392 (T): -1.641 0.143 ----- -0.693 0.652 -0.668 RESID 393 (Q): 0.691 -0.218 ----- 0.732 -2.307 0.389 RESID 394 (D): -1.862 -0.013 ----- -0.472 -0.288 -0.061 RESID 395 (S): -5.891 -0.015 ----- -3.023 -0.333 -0.500 RESID 396 (A): 3.299 1.649 ----- 0.696 -1.515 -0.131 RESID 397 (T): 3.146 0.396 ----- -3.018 0.813 0.356 RESID 398 (L): -2.903 0.325 ----- -0.669 -0.924 0.281 RESID 399 (D): -2.102 0.090 ----- -0.999 0.346 0.212 RESID 400 (A): 0.820 0.083 ----- -0.323 -0.483 0.495 RESID 401 (L): 1.322 -0.018 ----- -0.387 -1.215 -0.061 RESID 402 (L): -0.776 0.049 ----- -0.245 -1.145 0.078 RESID 403 (A): -1.128 0.108 ----- -0.321 -0.439 0.072 RESID 404 (A): 0.391 -0.104 ----- 0.410 -0.253 0.126 RESID 405 (L): -1.726 0.110 ----- -0.814 -0.068 -0.037 RESID 406 (R): -0.214 -0.143 ----- 0.178 -0.441 0.034 RESID 407 (R): 3.421 -0.024 ----- 1.729 -0.136 0.083 RESID 408 (I): -0.232 0.248 ----- 1.105 -2.066 0.023 RESID 409 (Q): -2.936 0.091 ----- -0.838 -1.402 0.001 RESID 410 (R): -1.025 0.892 ----- -4.304 -2.674 0.226 RESID 411 (A): 0.204 -0.110 ----- -0.354 -0.132 -0.239 RESID 412 (D): -2.985 -0.051 ----- -1.881 -2.157 0.874 RESID 413 (L): 0.255 0.053 ----- -0.966 -0.278 -0.213 RESID 414 (V): -2.637 0.015 ----- -1.231 0.408 -0.686 RESID 415 (E): -1.197 0.131 ----- -0.918 -0.726 -0.127 RESID 416 (S): -2.985 0.158 ----- -0.833 -0.274 -0.237 RESID 417 (L): -1.202 0.225 ----- -1.005 0.863 -0.430 RESID 418 (C): -1.677 0.548 ----- -4.415 0.335 -0.129 RESID 419 (S): -0.172 0.239 ----- -2.521 0.347 -0.060 RESID 420 (E): 3.307 0.110 ----- -0.029 0.501 0.322 RESID 421 (S): 2.153 0.155 ----- -0.447 0.495 0.864 RESID 422 (T): -3.008 0.179 ----- -2.045 -0.158 0.485 RESID 423 (A): -3.582 0.114 ----- -0.160 -0.503 -0.030 RESID 424 (T): 0.059 -0.162 ----- -0.777 0.879 -0.656 RESID 425 (S): 2.445 ----- ----- -1.685 0.286 0.155 RESID 426 (P): ----- -0.014 ----- -0.251 -0.396 ----- DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 87 Average Difference: 0.456 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 85 Average Difference: -0.054 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 91 Average Difference: 0.606 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 87 Average Difference: 0.348 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 87 Average Difference: -0.017 +/- 0.441 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 120.434 0.186 RESID 335 (L): HA 4.287 4.287 4.834 -0.547 RESID 335 (L): CA 55.162 55.162 54.395 0.767 RESID 335 (L): CB 41.170 41.170 44.159 -2.989 RESID 335 (L): H 8.199 8.199 8.324 -0.125 RESID 336 (Y): N 126.786 126.786 125.677 1.109 RESID 336 (Y): HA 4.089 4.089 4.140 -0.051 RESID 336 (Y): CA 61.763 61.763 61.843 -0.079 RESID 336 (Y): CB 38.965 38.965 39.001 -0.036 RESID 336 (Y): H 8.905 8.905 9.279 -0.374 RESID 337 (S): N 111.277 111.277 111.835 -0.558 RESID 337 (S): HA 4.027 4.027 4.180 -0.153 RESID 337 (S): CA 59.545 59.545 60.245 -0.700 RESID 337 (S): CB 62.530 62.530 62.699 -0.169 RESID 337 (S): H 9.291 9.291 8.569 0.722 RESID 338 (S): N 115.966 115.966 115.724 0.242 RESID 338 (S): HA 4.511 4.511 4.417 0.094 RESID 338 (S): CA 58.349 58.349 58.507 -0.158 RESID 338 (S): CB 63.785 63.785 63.740 0.045 RESID 338 (S): H 7.519 7.519 7.562 -0.043 RESID 339 (L): N 124.049 124.049 123.911 0.138 RESID 339 (L): CA 53.084 53.084 53.614 -0.530 RESID 339 (L): CB 41.356 41.356 41.357 -0.001 RESID 339 (L): H 7.593 7.593 7.145 0.448 RESID 341 (P): HA 4.033 4.033 4.155 -0.122 RESID 341 (P): CA 65.596 65.596 65.294 0.302 RESID 341 (P): CB 31.370 31.370 31.539 -0.169 RESID 342 (A): N 117.577 117.577 120.893 -3.316 RESID 342 (A): HA 4.194 4.194 3.979 0.215 RESID 342 (A): CA 54.703 54.703 55.245 -0.542 RESID 342 (A): CB 18.052 18.052 18.004 0.048 RESID 342 (A): H 8.656 8.656 8.481 0.175 RESID 343 (K): N 117.177 117.177 116.822 0.355 RESID 343 (K): HA 4.341 4.341 4.065 0.276 RESID 343 (K): CA 56.547 56.547 58.996 -2.449 RESID 343 (K): CB 31.345 31.345 31.980 -0.635 RESID 343 (K): H 7.273 7.273 7.784 -0.511 RESID 344 (R): N 118.906 118.906 118.417 0.489 RESID 344 (R): HA 3.870 3.870 4.407 -0.537 RESID 344 (R): CA 59.977 59.977 59.039 0.938 RESID 344 (R): CB 29.711 29.711 30.314 -0.603 RESID 344 (R): H 7.583 7.583 7.320 0.263 RESID 345 (E): N 117.580 117.580 119.947 -2.367 RESID 345 (E): HA 3.956 3.956 4.083 -0.127 RESID 345 (E): CA 59.016 59.016 59.338 -0.322 RESID 345 (E): CB 29.000 29.000 29.052 -0.052 RESID 345 (E): H 8.221 8.221 8.220 0.001 RESID 346 (E): N 119.310 119.310 119.673 -0.363 RESID 346 (E): HA 4.039 4.039 4.115 -0.076 RESID 346 (E): CA 59.074 59.074 59.550 -0.476 RESID 346 (E): CB 29.385 29.385 29.250 0.135 RESID 346 (E): H 7.372 7.372 8.203 -0.831 RESID 347 (V): N 119.380 119.380 119.471 -0.091 RESID 347 (V): HA 3.503 3.503 3.714 -0.211 RESID 347 (V): CA 66.670 66.670 66.432 0.238 RESID 347 (V): CB 31.000 31.000 31.035 -0.035 RESID 347 (V): H 7.974 7.974 7.501 0.473 RESID 348 (E): N 116.894 116.894 120.050 -3.156 RESID 348 (E): HA 3.565 3.565 3.921 -0.356 RESID 348 (E): CA 59.438 59.438 60.077 -0.639 RESID 348 (E): CB 28.833 28.833 29.246 -0.413 RESID 348 (E): H 8.054 8.054 7.815 0.239 RESID 349 (K): N 116.820 116.820 119.337 -2.517 RESID 349 (K): HA 4.032 4.032 4.090 -0.058 RESID 349 (K): CA 58.827 58.827 58.379 0.448 RESID 349 (K): CB 32.188 32.188 32.044 0.144 RESID 349 (K): H 7.818 7.818 8.093 -0.275 RESID 350 (L): N 119.412 119.412 120.924 -1.512 RESID 350 (L): HA 4.214 4.214 4.028 0.186 RESID 350 (L): CA 56.421 56.421 58.198 -1.777 RESID 350 (L): CB 42.000 42.000 41.957 0.043 RESID 350 (L): H 7.922 7.922 8.271 -0.349 RESID 351 (L): N 117.000 117.000 118.285 -1.285 RESID 351 (L): HA 4.322 4.322 4.130 0.192 RESID 351 (L): CA 54.455 54.455 58.076 -3.621 RESID 351 (L): CB 42.453 42.453 41.742 0.711 RESID 351 (L): H 7.519 7.519 7.726 -0.207 RESID 352 (N): N 122.679 122.679 116.341 6.338 RESID 352 (N): HA 4.640 4.640 4.487 0.153 RESID 352 (N): CA 54.573 54.573 55.861 -1.288 RESID 352 (N): CB 41.100 41.100 38.788 2.312 RESID 352 (N): H 7.237 7.237 8.486 -1.249 RESID 353 (G): N 115.977 115.977 106.373 9.604 RESID 353 (G): CA 45.340 45.340 45.345 -0.005 RESID 353 (G): H 8.638 8.638 8.271 0.367 RESID 354 (S): N 117.878 117.878 116.742 1.136 RESID 354 (S): HA 4.640 4.640 4.591 0.049 RESID 354 (S): CA 58.437 58.437 58.586 -0.149 RESID 354 (S): CB 64.586 64.586 65.469 -0.883 RESID 354 (S): H 8.800 8.800 8.200 0.600 RESID 355 (A): N 122.760 122.760 124.491 -1.731 RESID 355 (A): HA 4.551 4.551 4.588 -0.037 RESID 355 (A): CA 52.133 52.133 52.362 -0.229 RESID 355 (A): CB 17.908 17.908 19.916 -2.008 RESID 355 (A): H 8.404 8.404 7.272 1.132 RESID 356 (G): N 107.748 107.748 109.839 -2.091 RESID 356 (G): CA 45.200 45.200 46.122 -0.922 RESID 356 (G): H 8.379 8.379 8.944 -0.565 RESID 357 (D): N 117.021 117.021 117.261 -0.240 RESID 357 (D): HA 4.545 4.545 4.741 -0.196 RESID 357 (D): CA 53.839 53.839 54.666 -0.827 RESID 357 (D): CB 40.902 40.902 41.830 -0.928 RESID 357 (D): H 8.260 8.260 7.922 0.338 RESID 358 (T): N 118.470 118.470 114.835 3.635 RESID 358 (T): HA 3.796 3.796 4.061 -0.265 RESID 358 (T): CA 67.200 67.200 66.166 1.034 RESID 358 (T): CB 67.500 67.500 68.529 -1.029 RESID 358 (T): H 8.130 8.130 7.692 0.438 RESID 359 (W): N 118.128 118.128 121.684 -3.556 RESID 359 (W): HA 3.965 3.965 4.267 -0.302 RESID 359 (W): CA 59.400 59.400 59.195 0.205 RESID 359 (W): CB 26.700 26.700 27.924 -1.224 RESID 359 (W): H 8.612 8.612 8.272 0.340 RESID 360 (R): N 122.540 122.540 119.883 2.657 RESID 360 (R): HA 3.013 3.013 3.309 -0.296 RESID 360 (R): CA 58.952 58.952 59.309 -0.357 RESID 360 (R): CB 28.955 28.955 29.225 -0.270 RESID 360 (R): H 6.248 6.248 7.098 -0.850 RESID 361 (H): N 120.330 120.330 118.273 2.057 RESID 361 (H): HA 4.390 4.390 4.270 0.120 RESID 361 (H): CA 57.400 57.400 59.646 -2.246 RESID 361 (H): CB 29.820 29.820 30.024 -0.204 RESID 361 (H): H 7.262 7.262 7.585 -0.323 RESID 362 (L): N 120.602 120.602 120.357 0.245 RESID 362 (L): HA 3.818 3.818 3.879 -0.061 RESID 362 (L): CA 57.317 57.317 58.148 -0.831 RESID 362 (L): CB 41.430 41.430 41.541 -0.111 RESID 362 (L): H 8.428 8.428 8.484 -0.056 RESID 363 (A): N 119.079 119.079 120.760 -1.681 RESID 363 (A): HA 3.858 3.858 4.023 -0.165 RESID 363 (A): CA 55.239 55.239 55.419 -0.180 RESID 363 (A): CB 18.300 18.300 17.985 0.315 RESID 363 (A): H 8.458 8.458 8.446 0.012 RESID 364 (G): N 103.410 103.410 106.499 -3.089 RESID 364 (G): CA 46.610 46.610 47.145 -0.535 RESID 364 (G): H 7.645 7.645 8.129 -0.484 RESID 365 (E): N 122.343 122.343 120.106 2.237 RESID 365 (E): HA 4.324 4.324 4.283 0.041 RESID 365 (E): CA 57.269 57.269 57.415 -0.146 RESID 365 (E): CB 29.341 29.341 29.414 -0.073 RESID 365 (E): H 7.781 7.781 7.827 -0.046 RESID 366 (L): N 117.720 117.720 118.104 -0.384 RESID 366 (L): HA 4.386 4.386 4.247 0.140 RESID 366 (L): CA 54.200 54.200 55.370 -1.170 RESID 366 (L): CB 41.000 41.000 42.201 -1.201 RESID 366 (L): H 7.866 7.866 8.351 -0.484 RESID 367 (G): N 105.723 105.723 105.160 0.563 RESID 367 (G): CA 45.093 45.093 45.036 0.057 RESID 367 (G): H 7.654 7.654 7.328 0.326 RESID 368 (Y): N 119.660 119.660 120.649 -0.989 RESID 368 (Y): HA 4.503 4.503 4.141 0.362 RESID 368 (Y): CA 59.116 59.116 59.371 -0.255 RESID 368 (Y): CB 38.346 38.346 39.165 -0.819 RESID 368 (Y): H 7.992 7.992 8.135 -0.143 RESID 369 (Q): N 123.038 123.038 125.106 -2.068 RESID 369 (Q): CA 53.635 53.635 54.996 -1.361 RESID 369 (Q): CB 27.487 27.487 28.709 -1.222 RESID 369 (Q): H 9.687 9.687 8.334 1.353 RESID 370 (P): HA 4.122 4.122 4.235 -0.113 RESID 370 (P): CA 66.461 66.461 65.404 1.056 RESID 370 (P): CB 31.693 31.693 31.985 -0.292 RESID 371 (E): N 116.210 116.210 116.651 -0.441 RESID 371 (E): HA 4.175 4.175 4.064 0.111 RESID 371 (E): CA 58.905 58.905 58.997 -0.092 RESID 371 (E): CB 28.059 28.059 28.561 -0.502 RESID 371 (E): H 9.512 9.512 9.079 0.433 RESID 372 (H): N 120.015 120.015 118.745 1.270 RESID 372 (H): HA 4.541 4.541 4.141 0.400 RESID 372 (H): CA 57.164 57.164 58.811 -1.647 RESID 372 (H): CB 32.172 32.172 30.243 1.929 RESID 372 (H): H 7.544 7.544 7.819 -0.275 RESID 373 (I): N 120.084 120.084 121.090 -1.006 RESID 373 (I): HA 3.799 3.799 3.862 -0.063 RESID 373 (I): CA 65.618 65.618 65.670 -0.052 RESID 373 (I): CB 37.723 37.723 37.768 -0.045 RESID 373 (I): H 7.991 7.991 7.500 0.491 RESID 374 (D): N 117.700 117.700 119.010 -1.310 RESID 374 (D): HA 4.581 4.581 4.578 0.003 RESID 374 (D): CA 56.877 56.877 56.729 0.148 RESID 374 (D): CB 40.500 40.500 40.254 0.246 RESID 374 (D): H 8.123 8.123 8.159 -0.036 RESID 375 (S): N 115.183 115.183 113.833 1.350 RESID 375 (S): HA 4.271 4.271 3.948 0.323 RESID 375 (S): CA 61.109 61.109 60.267 0.842 RESID 375 (S): CB 62.318 62.318 63.247 -0.929 RESID 375 (S): H 7.578 7.578 7.355 0.223 RESID 376 (F): N 120.100 120.100 119.092 1.008 RESID 376 (F): HA 4.553 4.553 4.587 -0.034 RESID 376 (F): CA 58.171 58.171 57.743 0.428 RESID 376 (F): CB 38.166 38.166 38.932 -0.766 RESID 376 (F): H 7.789 7.789 7.632 0.157 RESID 377 (T): N 110.223 110.223 111.474 -1.251 RESID 377 (T): HA 3.927 3.927 4.152 -0.225 RESID 377 (T): CA 65.098 65.098 64.188 0.910 RESID 377 (T): CB 69.327 69.327 68.561 0.766 RESID 377 (T): H 7.729 7.729 7.995 -0.266 RESID 378 (H): N 116.200 116.200 118.384 -2.184 RESID 378 (H): HA 4.674 4.674 4.462 0.212 RESID 378 (H): CA 55.407 55.407 57.423 -2.016 RESID 378 (H): CB 28.915 28.915 30.175 -1.260 RESID 378 (H): H 7.560 7.560 8.309 -0.749 RESID 379 (E): N 119.598 119.598 117.456 2.142 RESID 379 (E): HA 4.232 4.232 4.604 -0.372 RESID 379 (E): CA 54.968 54.968 54.959 0.009 RESID 379 (E): CB 29.600 29.600 31.255 -1.655 RESID 379 (E): H 7.239 7.239 7.559 -0.320 RESID 380 (A): N 123.263 123.263 121.955 1.308 RESID 380 (A): HA 4.050 4.050 4.209 -0.159 RESID 380 (A): CA 54.353 54.353 53.678 0.675 RESID 380 (A): CB 17.785 17.785 18.768 -0.983 RESID 380 (A): H 8.615 8.615 8.539 0.076 RESID 381 (C): N 114.630 114.630 117.401 -2.771 RESID 381 (C): CA 55.050 55.050 55.709 -0.659 RESID 381 (C): CB 26.522 26.522 27.826 -1.304 RESID 381 (C): H 7.984 7.984 7.888 0.096 RESID 382 (P): HA 3.550 3.550 4.084 -0.534 RESID 382 (P): CA 65.600 65.600 64.939 0.661 RESID 382 (P): CB 30.200 30.200 30.931 -0.731 RESID 383 (V): N 114.730 114.730 118.491 -3.761 RESID 383 (V): HA 3.498 3.498 3.395 0.103 RESID 383 (V): CA 65.300 65.300 65.221 0.079 RESID 383 (V): CB 30.500 30.500 31.352 -0.852 RESID 383 (V): H 8.277 8.277 7.671 0.606 RESID 384 (R): N 120.648 120.648 119.400 1.248 RESID 384 (R): HA 3.848 3.848 4.019 -0.171 RESID 384 (R): CA 58.860 58.860 59.047 -0.188 RESID 384 (R): CB 29.954 29.954 28.927 1.027 RESID 384 (R): H 7.175 7.175 8.015 -0.840 RESID 385 (A): N 121.939 121.939 122.145 -0.206 RESID 385 (A): HA 4.080 4.080 4.112 -0.032 RESID 385 (A): CA 54.156 54.156 54.415 -0.259 RESID 385 (A): CB 17.991 17.991 18.536 -0.545 RESID 385 (A): H 7.261 7.261 7.283 -0.022 RESID 386 (L): N 120.970 120.970 120.249 0.721 RESID 386 (L): HA 2.927 2.927 2.716 0.211 RESID 386 (L): CA 57.093 57.093 57.436 -0.343 RESID 386 (L): CB 41.070 41.070 41.538 -0.467 RESID 386 (L): H 8.089 8.089 7.748 0.341 RESID 387 (L): N 117.580 117.580 117.779 -0.199 RESID 387 (L): HA 4.109 4.109 3.845 0.264 RESID 387 (L): CA 57.554 57.554 57.882 -0.328 RESID 387 (L): CB 40.516 40.516 41.319 -0.803 RESID 387 (L): H 8.125 8.125 8.250 -0.125 RESID 388 (A): N 120.669 120.669 121.605 -0.936 RESID 388 (A): HA 4.195 4.195 4.032 0.163 RESID 388 (A): CA 54.459 54.459 55.070 -0.611 RESID 388 (A): CB 17.646 17.646 18.171 -0.525 RESID 388 (A): H 8.091 8.091 7.606 0.485 RESID 389 (S): N 112.108 112.108 114.440 -2.332 RESID 389 (S): HA 4.447 4.447 4.376 0.071 RESID 389 (S): CA 60.185 60.185 61.098 -0.913 RESID 389 (S): CB 62.911 62.911 63.607 -0.696 RESID 389 (S): H 7.499 7.499 8.121 -0.622 RESID 390 (W): N 125.617 125.617 125.067 0.550 RESID 390 (W): HA 4.368 4.368 4.617 -0.249 RESID 390 (W): CA 61.155 61.155 61.041 0.114 RESID 390 (W): CB 27.869 27.869 29.496 -1.627 RESID 390 (W): H 9.069 9.069 8.860 0.209 RESID 391 (A): N 114.620 114.620 119.887 -5.267 RESID 391 (A): HA 3.702 3.702 4.121 -0.419 RESID 391 (A): CA 53.000 53.000 54.082 -1.082 RESID 391 (A): CB 18.826 18.826 18.093 0.733 RESID 391 (A): H 8.398 8.398 8.121 0.277 RESID 392 (T): N 106.581 106.581 112.178 -5.597 RESID 392 (T): HA 4.263 4.263 4.176 0.087 RESID 392 (T): CA 62.419 62.419 63.930 -1.511 RESID 392 (T): CB 69.357 69.357 69.028 0.329 RESID 392 (T): H 7.312 7.312 7.580 -0.268 RESID 393 (Q): N 121.010 121.010 119.109 1.901 RESID 393 (Q): HA 4.364 4.364 4.589 -0.225 RESID 393 (Q): CA 55.177 55.177 54.367 0.810 RESID 393 (Q): CB 29.473 29.473 31.594 -2.121 RESID 393 (Q): H 7.731 7.731 7.477 0.254 RESID 394 (D): N 121.350 121.350 122.548 -1.198 RESID 394 (D): HA 4.307 4.307 4.365 -0.058 RESID 394 (D): CA 55.700 55.700 56.090 -0.390 RESID 394 (D): CB 40.139 40.139 40.297 -0.158 RESID 394 (D): H 8.630 8.630 8.667 -0.037 RESID 395 (S): N 108.736 108.736 114.285 -5.549 RESID 395 (S): HA 4.133 4.133 4.159 -0.026 RESID 395 (S): CA 56.721 56.721 59.706 -2.986 RESID 395 (S): CB 62.513 62.513 62.820 -0.307 RESID 395 (S): H 7.512 7.512 8.053 -0.541 RESID 396 (A): N 127.664 127.664 124.542 3.122 RESID 396 (A): HA 4.014 4.014 2.126 1.888 RESID 396 (A): CA 51.709 51.709 50.842 0.867 RESID 396 (A): CB 15.916 15.916 17.306 -1.390 RESID 396 (A): H 7.138 7.138 7.211 -0.073 RESID 397 (T): N 115.030 115.030 112.133 2.897 RESID 397 (T): HA 4.734 4.734 4.461 0.273 RESID 397 (T): CA 59.224 59.224 61.795 -2.571 RESID 397 (T): CB 70.910 70.910 70.452 0.458 RESID 397 (T): H 7.861 7.861 7.584 0.277 RESID 398 (L): N 122.203 122.203 124.859 -2.656 RESID 398 (L): HA 4.413 4.413 4.246 0.167 RESID 398 (L): CA 58.124 58.124 58.183 -0.059 RESID 398 (L): CB 40.883 40.883 41.214 -0.331 RESID 398 (L): H 8.872 8.872 8.952 -0.080 RESID 399 (D): N 116.966 116.966 119.568 -2.602 RESID 399 (D): HA 4.391 4.391 4.300 0.091 RESID 399 (D): CA 57.532 57.532 57.966 -0.434 RESID 399 (D): CB 40.474 40.474 40.950 -0.476 RESID 399 (D): H 8.698 8.698 8.426 0.272 RESID 400 (A): N 123.237 123.237 122.594 0.643 RESID 400 (A): HA 4.318 4.318 4.240 0.078 RESID 400 (A): CA 54.662 54.662 54.931 -0.269 RESID 400 (A): CB 18.172 18.172 18.631 -0.459 RESID 400 (A): H 8.261 8.261 7.773 0.488 RESID 401 (L): N 121.846 121.846 120.517 1.329 RESID 401 (L): HA 3.849 3.849 3.877 -0.028 RESID 401 (L): CA 57.556 57.556 57.955 -0.399 RESID 401 (L): CB 40.962 40.962 42.196 -1.234 RESID 401 (L): H 8.061 8.061 8.173 -0.112 RESID 402 (L): N 117.731 117.731 118.578 -0.847 RESID 402 (L): HA 3.899 3.899 3.856 0.043 RESID 402 (L): CA 57.721 57.721 57.944 -0.223 RESID 402 (L): CB 40.318 40.318 41.512 -1.194 RESID 402 (L): H 8.725 8.725 8.473 0.252 RESID 403 (A): N 120.019 120.019 121.033 -1.014 RESID 403 (A): HA 4.053 4.053 3.928 0.125 RESID 403 (A): CA 54.783 54.783 55.144 -0.361 RESID 403 (A): CB 17.572 17.572 17.991 -0.419 RESID 403 (A): H 8.141 8.141 8.044 0.097 RESID 404 (A): N 121.270 121.270 121.316 -0.046 RESID 404 (A): HA 3.890 3.890 3.982 -0.092 RESID 404 (A): CA 54.978 54.978 54.724 0.254 RESID 404 (A): CB 18.378 18.378 18.488 -0.110 RESID 404 (A): H 7.646 7.646 7.602 0.044 RESID 405 (L): N 116.562 116.562 118.861 -2.299 RESID 405 (L): HA 3.914 3.914 3.827 0.087 RESID 405 (L): CA 56.776 56.776 58.608 -1.832 RESID 405 (L): CB 41.409 41.409 41.687 -0.278 RESID 405 (L): H 8.128 8.128 7.934 0.194 RESID 406 (R): N 118.370 118.370 119.013 -0.643 RESID 406 (R): HA 3.884 3.884 4.011 -0.127 RESID 406 (R): CA 59.766 59.766 59.566 0.200 RESID 406 (R): CB 29.391 29.391 29.792 -0.401 RESID 406 (R): H 8.036 8.036 7.876 0.160 RESID 407 (R): N 120.166 120.166 120.187 -0.021 RESID 407 (R): HA 4.146 4.146 4.135 0.011 RESID 407 (R): CA 59.735 59.735 58.776 0.959 RESID 407 (R): CB 29.985 29.985 29.886 0.099 RESID 407 (R): H 7.885 7.885 7.785 0.100 RESID 408 (I): N 110.667 110.667 112.682 -2.015 RESID 408 (I): HA 4.603 4.603 4.333 0.270 RESID 408 (I): CA 60.840 60.840 60.677 0.163 RESID 408 (I): CB 36.543 36.543 37.809 -1.266 RESID 408 (I): H 7.353 7.353 7.339 0.014 RESID 409 (Q): N 113.809 113.809 115.973 -2.164 RESID 409 (Q): HA 4.012 4.012 3.981 0.031 RESID 409 (Q): CA 56.594 56.594 57.215 -0.621 RESID 409 (Q): CB 24.903 24.903 25.919 -1.016 RESID 409 (Q): H 7.744 7.744 7.758 -0.014 RESID 410 (R): N 117.456 117.456 117.559 -0.103 RESID 410 (R): HA 5.081 5.081 4.548 0.533 RESID 410 (R): CA 51.126 51.126 54.055 -2.929 RESID 410 (R): CB 26.929 26.929 29.946 -3.017 RESID 410 (R): H 8.083 8.083 8.482 -0.399 RESID 411 (A): N 123.150 123.150 123.243 -0.093 RESID 411 (A): HA 3.930 3.930 3.914 0.016 RESID 411 (A): CA 54.428 54.428 54.976 -0.548 RESID 411 (A): CB 18.007 18.007 18.498 -0.491 RESID 411 (A): H 8.132 8.132 8.278 -0.146 RESID 412 (D): N 116.480 116.480 118.606 -2.126 RESID 412 (D): HA 4.310 4.310 4.387 -0.077 RESID 412 (D): CA 55.810 55.810 57.199 -1.389 RESID 412 (D): CB 38.466 38.466 40.862 -2.396 RESID 412 (D): H 8.995 8.995 8.331 0.664 RESID 413 (L): N 120.767 120.767 119.794 0.973 RESID 413 (L): HA 4.221 4.221 3.997 0.224 RESID 413 (L): CA 56.399 56.399 57.986 -1.587 RESID 413 (L): CB 41.702 41.702 41.921 -0.219 RESID 413 (L): H 7.520 7.520 7.667 -0.147 RESID 414 (V): N 117.918 117.918 119.712 -1.794 RESID 414 (V): HA 3.550 3.550 3.563 -0.013 RESID 414 (V): CA 65.989 65.989 67.046 -1.057 RESID 414 (V): CB 31.317 31.317 31.027 0.290 RESID 414 (V): H 7.287 7.287 7.386 -0.099 RESID 415 (E): N 118.646 118.646 119.545 -0.899 RESID 415 (E): HA 4.020 4.020 4.048 -0.028 RESID 415 (E): CA 58.907 58.907 59.026 -0.119 RESID 415 (E): CB 28.880 28.880 29.205 -0.325 RESID 415 (E): H 8.017 8.017 7.921 0.096 RESID 416 (S): N 113.601 113.601 116.985 -3.384 RESID 416 (S): HA 4.313 4.313 4.136 0.177 RESID 416 (S): CA 60.967 60.967 61.758 -0.791 RESID 416 (S): CB 62.950 62.950 63.134 -0.184 RESID 416 (S): H 7.718 7.718 7.777 -0.059 RESID 417 (L): N 120.719 120.719 122.140 -1.421 RESID 417 (L): HA 4.249 4.249 4.016 0.233 RESID 417 (L): CA 56.530 56.530 57.889 -1.359 RESID 417 (L): CB 42.773 42.773 41.880 0.893 RESID 417 (L): H 7.866 7.866 8.417 -0.551 RESID 418 (C): N 115.958 115.958 116.566 -0.608 RESID 418 (C): HA 4.547 4.547 3.997 0.550 RESID 418 (C): CA 59.395 59.395 62.989 -3.594 RESID 418 (C): CB 27.706 27.706 27.654 0.052 RESID 418 (C): H 7.895 7.895 7.857 0.037 RESID 419 (S): N 116.649 116.649 114.582 2.067 RESID 419 (S): HA 4.468 4.468 4.363 0.105 RESID 419 (S): CA 58.500 58.500 60.705 -2.204 RESID 419 (S): CB 63.543 63.543 63.525 0.018 RESID 419 (S): H 7.874 7.874 7.673 0.201 RESID 420 (E): N 122.588 122.588 122.562 0.026 RESID 420 (E): HA 4.398 4.398 4.061 0.337 RESID 420 (E): CA 56.280 56.280 58.441 -2.161 RESID 420 (E): CB 29.906 29.906 29.210 0.696 RESID 420 (E): H 8.455 8.455 8.582 -0.127 RESID 421 (S): N 116.577 116.577 113.419 3.158 RESID 421 (S): HA 4.544 4.544 4.204 0.340 RESID 421 (S): CA 58.123 58.123 60.710 -2.587 RESID 421 (S): CB 63.468 63.468 62.962 0.506 RESID 421 (S): H 8.347 8.347 7.757 0.590 RESID 422 (T): N 115.750 115.750 113.541 2.209 RESID 422 (T): HA 4.400 4.400 4.273 0.127 RESID 422 (T): CA 61.459 61.459 63.228 -1.769 RESID 422 (T): CB 69.302 69.302 68.844 0.458 RESID 422 (T): H 8.170 8.170 7.510 0.660 RESID 423 (A): N 126.283 126.283 126.564 -0.281 RESID 423 (A): HA 4.430 4.430 4.080 0.350 RESID 423 (A): CA 52.251 52.251 54.261 -2.010 RESID 423 (A): CB 18.917 18.917 18.928 -0.011 RESID 423 (A): H 8.257 8.257 7.602 0.655 RESID 424 (T): N 113.037 113.037 109.962 3.075 RESID 424 (T): HA 4.379 4.379 4.459 -0.080 RESID 424 (T): CA 61.184 61.184 61.167 0.017 RESID 424 (T): CB 69.503 69.503 70.151 -0.648 RESID 424 (T): H 8.085 8.085 7.856 0.229 RESID 425 (S): N 119.377 119.377 117.581 1.796 RESID 425 (S): CA 55.912 55.912 57.528 -1.615 RESID 425 (S): CB 63.141 63.141 63.444 -0.303 RESID 425 (S): H 8.236 8.236 8.242 -0.006 RESID 426 (P): HA 4.520 4.520 4.470 0.050 RESID 426 (P): CA 63.158 63.158 63.403 -0.244 RESID 426 (P): CB 31.588 31.588 31.645 -0.058 N HA C CA CB H RESID 336 (Y): 1.109 -0.051 ----- -0.079 -0.036 -0.374 RESID 337 (S): -0.558 -0.153 ----- -0.700 -0.169 0.722 RESID 338 (S): 0.242 0.094 ----- -0.158 0.045 -0.043 RESID 339 (L): 0.138 ----- ----- -0.530 -0.001 0.448 RESID 341 (P): ----- -0.122 ----- 0.302 -0.169 ----- RESID 342 (A): -3.316 0.215 ----- -0.542 0.048 0.175 RESID 343 (K): 0.355 0.276 ----- -2.449 -0.635 -0.511 RESID 344 (R): 0.489 -0.537 ----- 0.938 -0.603 0.263 RESID 345 (E): -2.367 -0.127 ----- -0.322 -0.052 0.001 RESID 346 (E): -0.363 -0.076 ----- -0.476 0.135 -0.831 RESID 347 (V): -0.091 -0.211 ----- 0.238 -0.035 0.473 RESID 348 (E): -3.156 -0.356 ----- -0.639 -0.413 0.239 RESID 349 (K): -2.517 -0.058 ----- 0.448 0.144 -0.275 RESID 350 (L): -1.512 0.186 ----- -1.777 0.043 -0.349 RESID 351 (L): -1.285 0.192 ----- -3.621 0.711 -0.207 RESID 352 (N): 6.338 0.153 ----- -1.288 2.312 -1.249 RESID 353 (G): 9.604 ----- ----- -0.005 ----- 0.367 RESID 354 (S): 1.136 0.049 ----- -0.149 -0.883 0.600 RESID 355 (A): -1.731 -0.037 ----- -0.229 -2.008 1.132 RESID 356 (G): -2.091 ----- ----- -0.922 ----- -0.565 RESID 357 (D): -0.240 -0.196 ----- -0.827 -0.928 0.338 RESID 358 (T): 3.635 -0.265 ----- 1.034 -1.029 0.438 RESID 359 (W): -3.556 -0.302 ----- 0.205 -1.224 0.340 RESID 360 (R): 2.657 -0.296 ----- -0.357 -0.270 -0.850 RESID 361 (H): 2.057 0.120 ----- -2.246 -0.204 -0.323 RESID 362 (L): 0.245 -0.061 ----- -0.831 -0.111 -0.056 RESID 363 (A): -1.681 -0.165 ----- -0.180 0.315 0.012 RESID 364 (G): -3.089 ----- ----- -0.535 ----- -0.484 RESID 365 (E): 2.237 0.041 ----- -0.146 -0.073 -0.046 RESID 366 (L): -0.384 0.140 ----- -1.170 -1.201 -0.484 RESID 367 (G): 0.563 ----- ----- 0.057 ----- 0.326 RESID 368 (Y): -0.989 0.362 ----- -0.255 -0.819 -0.143 RESID 369 (Q): -2.068 ----- ----- -1.361 -1.222 1.353 RESID 370 (P): ----- -0.113 ----- 1.056 -0.292 ----- RESID 371 (E): -0.441 0.111 ----- -0.092 -0.502 0.433 RESID 372 (H): 1.270 0.400 ----- -1.647 1.929 -0.275 RESID 373 (I): -1.006 -0.063 ----- -0.052 -0.045 0.491 RESID 374 (D): -1.310 0.003 ----- 0.148 0.246 -0.036 RESID 375 (S): 1.350 0.323 ----- 0.842 -0.929 0.223 RESID 376 (F): 1.008 -0.034 ----- 0.428 -0.766 0.157 RESID 377 (T): -1.251 -0.225 ----- 0.910 0.766 -0.266 RESID 378 (H): -2.184 0.212 ----- -2.016 -1.260 -0.749 RESID 379 (E): 2.142 -0.372 ----- 0.009 -1.655 -0.320 RESID 380 (A): 1.308 -0.159 ----- 0.675 -0.983 0.076 RESID 381 (C): -2.771 ----- ----- -0.659 -1.304 0.096 RESID 382 (P): ----- -0.534 ----- 0.661 -0.731 ----- RESID 383 (V): -3.761 0.103 ----- 0.079 -0.852 0.606 RESID 384 (R): 1.248 -0.171 ----- -0.188 1.027 -0.840 RESID 385 (A): -0.206 -0.032 ----- -0.259 -0.545 -0.022 RESID 386 (L): 0.721 0.211 ----- -0.343 -0.467 0.341 RESID 387 (L): -0.199 0.264 ----- -0.328 -0.803 -0.125 RESID 388 (A): -0.936 0.163 ----- -0.611 -0.525 0.485 RESID 389 (S): -2.332 0.071 ----- -0.913 -0.696 -0.622 RESID 390 (W): 0.550 -0.249 ----- 0.114 -1.627 0.209 RESID 391 (A): -5.267 -0.419 ----- -1.082 0.733 0.277 RESID 392 (T): -5.597 0.087 ----- -1.511 0.329 -0.268 RESID 393 (Q): 1.901 -0.225 ----- 0.810 -2.121 0.254 RESID 394 (D): -1.198 -0.058 ----- -0.390 -0.158 -0.037 RESID 395 (S): -5.549 -0.026 ----- -2.986 -0.307 -0.541 RESID 396 (A): 3.122 1.888 ----- 0.867 -1.390 -0.073 RESID 397 (T): 2.897 0.273 ----- -2.571 0.458 0.277 RESID 398 (L): -2.656 0.167 ----- -0.059 -0.331 -0.080 RESID 399 (D): -2.602 0.091 ----- -0.434 -0.476 0.272 RESID 400 (A): 0.643 0.078 ----- -0.269 -0.459 0.488 RESID 401 (L): 1.329 -0.028 ----- -0.399 -1.234 -0.112 RESID 402 (L): -0.847 0.043 ----- -0.223 -1.194 0.252 RESID 403 (A): -1.014 0.125 ----- -0.361 -0.419 0.097 RESID 404 (A): -0.046 -0.092 ----- 0.254 -0.110 0.044 RESID 405 (L): -2.299 0.087 ----- -1.832 -0.278 0.194 RESID 406 (R): -0.643 -0.127 ----- 0.200 -0.401 0.160 RESID 407 (R): -0.021 0.011 ----- 0.959 0.099 0.100 RESID 408 (I): -2.015 0.270 ----- 0.163 -1.266 0.014 RESID 409 (Q): -2.164 0.031 ----- -0.621 -1.016 -0.014 RESID 410 (R): -0.103 0.533 ----- -2.929 -3.017 -0.399 RESID 411 (A): -0.093 0.016 ----- -0.548 -0.491 -0.146 RESID 412 (D): -2.126 -0.077 ----- -1.389 -2.396 0.664 RESID 413 (L): 0.973 0.224 ----- -1.587 -0.219 -0.147 RESID 414 (V): -1.794 -0.013 ----- -1.057 0.290 -0.099 RESID 415 (E): -0.899 -0.028 ----- -0.119 -0.325 0.096 RESID 416 (S): -3.384 0.177 ----- -0.791 -0.184 -0.059 RESID 417 (L): -1.421 0.233 ----- -1.359 0.893 -0.551 RESID 418 (C): -0.608 0.550 ----- -3.594 0.052 0.037 RESID 419 (S): 2.067 0.105 ----- -2.204 0.018 0.201 RESID 420 (E): 0.026 0.337 ----- -2.161 0.696 -0.127 RESID 421 (S): 3.158 0.340 ----- -2.587 0.506 0.590 RESID 422 (T): 2.209 0.127 ----- -1.769 0.458 0.660 RESID 423 (A): -0.281 0.350 ----- -2.010 -0.011 0.655 RESID 424 (T): 3.075 -0.080 ----- 0.017 -0.648 0.229 RESID 425 (S): 1.796 ----- ----- -1.615 -0.303 -0.006 RESID 426 (P): ----- 0.050 ----- -0.244 -0.058 ----- DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 87 Average Difference: 0.302 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 85 Average Difference: -0.049 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 91 Average Difference: 0.609 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 87 Average Difference: 0.409 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 87 Average Difference: -0.035 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 121.459 -0.839 RESID 335 (L): HA 4.287 4.287 4.456 -0.169 RESID 335 (L): CA 55.162 55.162 55.453 -0.291 RESID 335 (L): CB 41.170 41.170 42.618 -1.448 RESID 335 (L): H 8.199 8.199 7.861 0.338 RESID 336 (Y): N 126.786 126.786 125.509 1.277 RESID 336 (Y): HA 4.089 4.089 4.102 -0.013 RESID 336 (Y): CA 61.763 61.763 62.054 -0.291 RESID 336 (Y): CB 38.965 38.965 38.837 0.128 RESID 336 (Y): H 8.905 8.905 9.174 -0.269 RESID 337 (S): N 111.277 111.277 111.792 -0.515 RESID 337 (S): HA 4.027 4.027 4.223 -0.196 RESID 337 (S): CA 59.545 59.545 60.547 -1.002 RESID 337 (S): CB 62.530 62.530 62.757 -0.227 RESID 337 (S): H 9.291 9.291 8.656 0.635 RESID 338 (S): N 115.966 115.966 115.008 0.958 RESID 338 (S): HA 4.511 4.511 4.409 0.102 RESID 338 (S): CA 58.349 58.349 58.450 -0.101 RESID 338 (S): CB 63.785 63.785 63.815 -0.030 RESID 338 (S): H 7.519 7.519 7.633 -0.114 RESID 339 (L): N 124.049 124.049 123.787 0.262 RESID 339 (L): CA 53.084 53.084 53.681 -0.598 RESID 339 (L): CB 41.356 41.356 41.018 0.338 RESID 339 (L): H 7.593 7.593 7.155 0.438 RESID 341 (P): HA 4.033 4.033 4.175 -0.142 RESID 341 (P): CA 65.596 65.596 65.583 0.013 RESID 341 (P): CB 31.370 31.370 31.464 -0.094 RESID 342 (A): N 117.577 117.577 120.740 -3.163 RESID 342 (A): HA 4.194 4.194 4.110 0.084 RESID 342 (A): CA 54.703 54.703 55.158 -0.455 RESID 342 (A): CB 18.052 18.052 18.143 -0.091 RESID 342 (A): H 8.656 8.656 8.493 0.163 RESID 343 (K): N 117.177 117.177 118.503 -1.326 RESID 343 (K): HA 4.341 4.341 4.059 0.282 RESID 343 (K): CA 56.547 56.547 58.905 -2.358 RESID 343 (K): CB 31.345 31.345 32.160 -0.815 RESID 343 (K): H 7.273 7.273 7.584 -0.311 RESID 344 (R): N 118.906 118.906 118.748 0.158 RESID 344 (R): HA 3.870 3.870 4.273 -0.403 RESID 344 (R): CA 59.977 59.977 59.251 0.727 RESID 344 (R): CB 29.711 29.711 30.188 -0.477 RESID 344 (R): H 7.583 7.583 7.520 0.063 RESID 345 (E): N 117.580 117.580 119.502 -1.922 RESID 345 (E): HA 3.956 3.956 4.063 -0.107 RESID 345 (E): CA 59.016 59.016 59.476 -0.460 RESID 345 (E): CB 29.000 29.000 29.143 -0.143 RESID 345 (E): H 8.221 8.221 8.411 -0.190 RESID 346 (E): N 119.310 119.310 119.670 -0.360 RESID 346 (E): HA 4.039 4.039 4.132 -0.093 RESID 346 (E): CA 59.074 59.074 59.283 -0.209 RESID 346 (E): CB 29.385 29.385 29.210 0.175 RESID 346 (E): H 7.372 7.372 7.833 -0.461 RESID 347 (V): N 119.380 119.380 119.556 -0.176 RESID 347 (V): HA 3.503 3.503 3.718 -0.215 RESID 347 (V): CA 66.670 66.670 66.605 0.065 RESID 347 (V): CB 31.000 31.000 31.055 -0.056 RESID 347 (V): H 7.974 7.974 7.785 0.189 RESID 348 (E): N 116.894 116.894 120.121 -3.227 RESID 348 (E): HA 3.565 3.565 3.936 -0.371 RESID 348 (E): CA 59.438 59.438 60.026 -0.588 RESID 348 (E): CB 28.833 28.833 29.268 -0.435 RESID 348 (E): H 8.054 8.054 7.869 0.185 RESID 349 (K): N 116.820 116.820 119.486 -2.666 RESID 349 (K): HA 4.032 4.032 4.085 -0.053 RESID 349 (K): CA 58.827 58.827 58.414 0.413 RESID 349 (K): CB 32.188 32.188 32.075 0.113 RESID 349 (K): H 7.818 7.818 8.127 -0.309 RESID 350 (L): N 119.412 119.412 120.967 -1.555 RESID 350 (L): HA 4.214 4.214 4.041 0.173 RESID 350 (L): CA 56.421 56.421 58.159 -1.738 RESID 350 (L): CB 42.000 42.000 41.974 0.026 RESID 350 (L): H 7.922 7.922 8.288 -0.366 RESID 351 (L): N 117.000 117.000 118.318 -1.318 RESID 351 (L): HA 4.322 4.322 4.175 0.147 RESID 351 (L): CA 54.455 54.455 57.737 -3.282 RESID 351 (L): CB 42.453 42.453 41.974 0.479 RESID 351 (L): H 7.519 7.519 7.890 -0.371 RESID 352 (N): N 122.679 122.679 115.024 7.655 RESID 352 (N): HA 4.640 4.640 4.508 0.132 RESID 352 (N): CA 54.573 54.573 55.508 -0.935 RESID 352 (N): CB 41.100 41.100 38.789 2.311 RESID 352 (N): H 7.237 7.237 8.409 -1.172 RESID 353 (G): N 115.977 115.977 106.055 9.922 RESID 353 (G): CA 45.340 45.340 45.383 -0.043 RESID 353 (G): H 8.638 8.638 8.149 0.489 RESID 354 (S): N 117.878 117.878 117.274 0.604 RESID 354 (S): HA 4.640 4.640 4.511 0.129 RESID 354 (S): CA 58.437 58.437 59.287 -0.850 RESID 354 (S): CB 64.586 64.586 64.891 -0.305 RESID 354 (S): H 8.800 8.800 8.366 0.434 RESID 355 (A): N 122.760 122.760 123.574 -0.814 RESID 355 (A): HA 4.551 4.551 4.625 -0.074 RESID 355 (A): CA 52.133 52.133 52.665 -0.532 RESID 355 (A): CB 17.908 17.908 20.238 -2.330 RESID 355 (A): H 8.404 8.404 7.373 1.031 RESID 356 (G): N 107.748 107.748 109.867 -2.119 RESID 356 (G): CA 45.200 45.200 45.513 -0.313 RESID 356 (G): H 8.379 8.379 8.850 -0.471 RESID 357 (D): N 117.021 117.021 118.134 -1.113 RESID 357 (D): HA 4.545 4.545 4.710 -0.165 RESID 357 (D): CA 53.839 53.839 54.880 -1.041 RESID 357 (D): CB 40.902 40.902 41.544 -0.642 RESID 357 (D): H 8.260 8.260 7.573 0.687 RESID 358 (T): N 118.470 118.470 114.100 4.370 RESID 358 (T): HA 3.796 3.796 4.083 -0.287 RESID 358 (T): CA 67.200 67.200 66.007 1.193 RESID 358 (T): CB 67.500 67.500 68.522 -1.022 RESID 358 (T): H 8.130 8.130 7.680 0.450 RESID 359 (W): N 118.128 118.128 121.694 -3.566 RESID 359 (W): HA 3.965 3.965 4.301 -0.336 RESID 359 (W): CA 59.400 59.400 59.086 0.314 RESID 359 (W): CB 26.700 26.700 28.053 -1.353 RESID 359 (W): H 8.612 8.612 8.216 0.396 RESID 360 (R): N 122.540 122.540 119.849 2.691 RESID 360 (R): HA 3.013 3.013 3.236 -0.223 RESID 360 (R): CA 58.952 58.952 59.195 -0.243 RESID 360 (R): CB 28.955 28.955 29.207 -0.252 RESID 360 (R): H 6.248 6.248 7.100 -0.852 RESID 361 (H): N 120.330 120.330 118.459 1.871 RESID 361 (H): HA 4.390 4.390 4.240 0.150 RESID 361 (H): CA 57.400 57.400 59.800 -2.400 RESID 361 (H): CB 29.820 29.820 30.003 -0.183 RESID 361 (H): H 7.262 7.262 7.508 -0.246 RESID 362 (L): N 120.602 120.602 120.319 0.283 RESID 362 (L): HA 3.818 3.818 3.830 -0.012 RESID 362 (L): CA 57.317 57.317 58.261 -0.944 RESID 362 (L): CB 41.430 41.430 41.495 -0.065 RESID 362 (L): H 8.428 8.428 8.400 0.028 RESID 363 (A): N 119.079 119.079 120.684 -1.605 RESID 363 (A): HA 3.858 3.858 4.119 -0.261 RESID 363 (A): CA 55.239 55.239 55.444 -0.205 RESID 363 (A): CB 18.300 18.300 18.062 0.238 RESID 363 (A): H 8.458 8.458 8.488 -0.030 RESID 364 (G): N 103.410 103.410 106.554 -3.144 RESID 364 (G): CA 46.610 46.610 47.127 -0.517 RESID 364 (G): H 7.645 7.645 8.053 -0.408 RESID 365 (E): N 122.343 122.343 120.118 2.225 RESID 365 (E): HA 4.324 4.324 4.260 0.064 RESID 365 (E): CA 57.269 57.269 57.419 -0.150 RESID 365 (E): CB 29.341 29.341 29.362 -0.021 RESID 365 (E): H 7.781 7.781 7.809 -0.028 RESID 366 (L): N 117.720 117.720 118.128 -0.408 RESID 366 (L): HA 4.386 4.386 4.215 0.171 RESID 366 (L): CA 54.200 54.200 55.365 -1.165 RESID 366 (L): CB 41.000 41.000 41.999 -1.000 RESID 366 (L): H 7.866 7.866 8.393 -0.526 RESID 367 (G): N 105.723 105.723 105.686 0.037 RESID 367 (G): CA 45.093 45.093 45.121 -0.028 RESID 367 (G): H 7.654 7.654 7.451 0.203 RESID 368 (Y): N 119.660 119.660 120.095 -0.435 RESID 368 (Y): HA 4.503 4.503 4.285 0.218 RESID 368 (Y): CA 59.116 59.116 59.034 0.082 RESID 368 (Y): CB 38.346 38.346 39.029 -0.683 RESID 368 (Y): H 7.992 7.992 7.686 0.306 RESID 369 (Q): N 123.038 123.038 123.918 -0.880 RESID 369 (Q): CA 53.635 53.635 55.470 -1.835 RESID 369 (Q): CB 27.487 27.487 28.773 -1.286 RESID 369 (Q): H 9.687 9.687 8.773 0.914 RESID 370 (P): HA 4.122 4.122 4.267 -0.145 RESID 370 (P): CA 66.461 66.461 65.577 0.884 RESID 370 (P): CB 31.693 31.693 31.886 -0.193 RESID 371 (E): N 116.210 116.210 117.283 -1.073 RESID 371 (E): HA 4.175 4.175 4.080 0.095 RESID 371 (E): CA 58.905 58.905 59.122 -0.217 RESID 371 (E): CB 28.059 28.059 28.480 -0.421 RESID 371 (E): H 9.512 9.512 9.068 0.444 RESID 372 (H): N 120.015 120.015 118.810 1.205 RESID 372 (H): HA 4.541 4.541 4.106 0.435 RESID 372 (H): CA 57.164 57.164 59.195 -2.031 RESID 372 (H): CB 32.172 32.172 30.000 2.172 RESID 372 (H): H 7.544 7.544 7.740 -0.196 RESID 373 (I): N 120.084 120.084 121.148 -1.064 RESID 373 (I): HA 3.799 3.799 3.975 -0.176 RESID 373 (I): CA 65.618 65.618 65.810 -0.192 RESID 373 (I): CB 37.723 37.723 37.808 -0.085 RESID 373 (I): H 7.991 7.991 7.669 0.322 RESID 374 (D): N 117.700 117.700 118.258 -0.558 RESID 374 (D): HA 4.581 4.581 4.532 0.049 RESID 374 (D): CA 56.877 56.877 56.720 0.157 RESID 374 (D): CB 40.500 40.500 40.209 0.291 RESID 374 (D): H 8.123 8.123 8.160 -0.037 RESID 375 (S): N 115.183 115.183 113.946 1.237 RESID 375 (S): HA 4.271 4.271 4.170 0.101 RESID 375 (S): CA 61.109 61.109 60.696 0.413 RESID 375 (S): CB 62.318 62.318 62.989 -0.671 RESID 375 (S): H 7.578 7.578 7.392 0.186 RESID 376 (F): N 120.100 120.100 120.589 -0.489 RESID 376 (F): HA 4.553 4.553 4.229 0.324 RESID 376 (F): CA 58.171 58.171 59.511 -1.340 RESID 376 (F): CB 38.166 38.166 38.301 -0.135 RESID 376 (F): H 7.789 7.789 8.324 -0.535 RESID 377 (T): N 110.223 110.223 111.289 -1.066 RESID 377 (T): HA 3.927 3.927 4.089 -0.162 RESID 377 (T): CA 65.098 65.098 64.192 0.906 RESID 377 (T): CB 69.327 69.327 68.192 1.135 RESID 377 (T): H 7.729 7.729 8.101 -0.372 RESID 378 (H): N 116.200 116.200 121.071 -4.871 RESID 378 (H): HA 4.674 4.674 4.297 0.377 RESID 378 (H): CA 55.407 55.407 58.933 -3.526 RESID 378 (H): CB 28.915 28.915 30.194 -1.279 RESID 378 (H): H 7.560 7.560 7.606 -0.046 RESID 379 (E): N 119.598 119.598 118.689 0.909 RESID 379 (E): HA 4.232 4.232 4.510 -0.278 RESID 379 (E): CA 54.968 54.968 55.416 -0.448 RESID 379 (E): CB 29.600 29.600 31.407 -1.808 RESID 379 (E): H 7.239 7.239 7.610 -0.371 RESID 380 (A): N 123.263 123.263 124.826 -1.563 RESID 380 (A): HA 4.050 4.050 4.172 -0.122 RESID 380 (A): CA 54.353 54.353 53.943 0.410 RESID 380 (A): CB 17.785 17.785 18.769 -0.984 RESID 380 (A): H 8.615 8.615 8.469 0.146 RESID 381 (C): N 114.630 114.630 117.510 -2.880 RESID 381 (C): CA 55.050 55.050 55.744 -0.694 RESID 381 (C): CB 26.522 26.522 27.705 -1.183 RESID 381 (C): H 7.984 7.984 7.970 0.014 RESID 382 (P): HA 3.550 3.550 4.137 -0.587 RESID 382 (P): CA 65.600 65.600 64.914 0.686 RESID 382 (P): CB 30.200 30.200 31.155 -0.955 RESID 383 (V): N 114.730 114.730 118.686 -3.956 RESID 383 (V): HA 3.498 3.498 3.334 0.164 RESID 383 (V): CA 65.300 65.300 65.094 0.206 RESID 383 (V): CB 30.500 30.500 31.428 -0.928 RESID 383 (V): H 8.277 8.277 7.638 0.639 RESID 384 (R): N 120.648 120.648 119.351 1.297 RESID 384 (R): HA 3.848 3.848 3.971 -0.123 RESID 384 (R): CA 58.860 58.860 59.666 -0.806 RESID 384 (R): CB 29.954 29.954 29.341 0.613 RESID 384 (R): H 7.175 7.175 7.892 -0.717 RESID 385 (A): N 121.939 121.939 122.469 -0.530 RESID 385 (A): HA 4.080 4.080 4.152 -0.072 RESID 385 (A): CA 54.156 54.156 54.539 -0.383 RESID 385 (A): CB 17.991 17.991 18.385 -0.394 RESID 385 (A): H 7.261 7.261 7.346 -0.085 RESID 386 (L): N 120.970 120.970 120.264 0.706 RESID 386 (L): HA 2.927 2.927 2.787 0.140 RESID 386 (L): CA 57.093 57.093 57.396 -0.303 RESID 386 (L): CB 41.070 41.070 41.478 -0.408 RESID 386 (L): H 8.089 8.089 7.905 0.184 RESID 387 (L): N 117.580 117.580 117.737 -0.157 RESID 387 (L): HA 4.109 4.109 3.781 0.328 RESID 387 (L): CA 57.554 57.554 57.831 -0.277 RESID 387 (L): CB 40.516 40.516 41.295 -0.779 RESID 387 (L): H 8.125 8.125 8.236 -0.111 RESID 388 (A): N 120.669 120.669 121.730 -1.061 RESID 388 (A): HA 4.195 4.195 4.011 0.184 RESID 388 (A): CA 54.459 54.459 55.230 -0.771 RESID 388 (A): CB 17.646 17.646 18.161 -0.515 RESID 388 (A): H 8.091 8.091 7.836 0.255 RESID 389 (S): N 112.108 112.108 113.189 -1.081 RESID 389 (S): HA 4.447 4.447 4.463 -0.016 RESID 389 (S): CA 60.185 60.185 60.466 -0.281 RESID 389 (S): CB 62.911 62.911 63.660 -0.749 RESID 389 (S): H 7.499 7.499 8.141 -0.642 RESID 390 (W): N 125.617 125.617 123.938 1.679 RESID 390 (W): HA 4.368 4.368 4.727 -0.359 RESID 390 (W): CA 61.155 61.155 60.736 0.419 RESID 390 (W): CB 27.869 27.869 29.624 -1.755 RESID 390 (W): H 9.069 9.069 8.205 0.864 RESID 391 (A): N 114.620 114.620 121.927 -7.307 RESID 391 (A): HA 3.702 3.702 4.148 -0.446 RESID 391 (A): CA 53.000 53.000 54.792 -1.792 RESID 391 (A): CB 18.826 18.826 18.590 0.236 RESID 391 (A): H 8.398 8.398 8.459 -0.061 RESID 392 (T): N 106.581 106.581 109.396 -2.815 RESID 392 (T): HA 4.263 4.263 4.130 0.133 RESID 392 (T): CA 62.419 62.419 63.407 -0.988 RESID 392 (T): CB 69.357 69.357 68.563 0.794 RESID 392 (T): H 7.312 7.312 7.819 -0.507 RESID 393 (Q): N 121.010 121.010 120.311 0.699 RESID 393 (Q): HA 4.364 4.364 4.602 -0.238 RESID 393 (Q): CA 55.177 55.177 54.429 0.748 RESID 393 (Q): CB 29.473 29.473 31.897 -2.424 RESID 393 (Q): H 7.731 7.731 7.672 0.059 RESID 394 (D): N 121.350 121.350 122.695 -1.345 RESID 394 (D): HA 4.307 4.307 4.313 -0.006 RESID 394 (D): CA 55.700 55.700 56.369 -0.669 RESID 394 (D): CB 40.139 40.139 40.768 -0.629 RESID 394 (D): H 8.630 8.630 8.795 -0.165 RESID 395 (S): N 108.736 108.736 113.188 -4.452 RESID 395 (S): HA 4.133 4.133 4.197 -0.064 RESID 395 (S): CA 56.721 56.721 59.501 -2.780 RESID 395 (S): CB 62.513 62.513 62.672 -0.159 RESID 395 (S): H 7.512 7.512 7.991 -0.479 RESID 396 (A): N 127.664 127.664 125.072 2.592 RESID 396 (A): HA 4.014 4.014 2.027 1.987 RESID 396 (A): CA 51.709 51.709 50.849 0.860 RESID 396 (A): CB 15.916 15.916 17.470 -1.554 RESID 396 (A): H 7.138 7.138 7.297 -0.159 RESID 397 (T): N 115.030 115.030 111.888 3.142 RESID 397 (T): HA 4.734 4.734 4.332 0.402 RESID 397 (T): CA 59.224 59.224 61.885 -2.661 RESID 397 (T): CB 70.910 70.910 70.168 0.743 RESID 397 (T): H 7.861 7.861 7.331 0.530 RESID 398 (L): N 122.203 122.203 123.908 -1.705 RESID 398 (L): HA 4.413 4.413 4.166 0.247 RESID 398 (L): CA 58.124 58.124 58.580 -0.456 RESID 398 (L): CB 40.883 40.883 41.061 -0.178 RESID 398 (L): H 8.872 8.872 8.950 -0.078 RESID 399 (D): N 116.966 116.966 118.949 -1.983 RESID 399 (D): HA 4.391 4.391 4.302 0.089 RESID 399 (D): CA 57.532 57.532 57.981 -0.449 RESID 399 (D): CB 40.474 40.474 40.486 -0.012 RESID 399 (D): H 8.698 8.698 8.615 0.083 RESID 400 (A): N 123.237 123.237 122.640 0.597 RESID 400 (A): HA 4.318 4.318 4.260 0.058 RESID 400 (A): CA 54.662 54.662 54.920 -0.258 RESID 400 (A): CB 18.172 18.172 18.664 -0.492 RESID 400 (A): H 8.261 8.261 7.602 0.659 RESID 401 (L): N 121.846 121.846 120.483 1.363 RESID 401 (L): HA 3.849 3.849 3.965 -0.116 RESID 401 (L): CA 57.556 57.556 58.029 -0.473 RESID 401 (L): CB 40.962 40.962 42.273 -1.311 RESID 401 (L): H 8.061 8.061 8.098 -0.037 RESID 402 (L): N 117.731 117.731 118.633 -0.902 RESID 402 (L): HA 3.899 3.899 3.904 -0.005 RESID 402 (L): CA 57.721 57.721 58.031 -0.310 RESID 402 (L): CB 40.318 40.318 41.476 -1.158 RESID 402 (L): H 8.725 8.725 8.658 0.067 RESID 403 (A): N 120.019 120.019 121.456 -1.437 RESID 403 (A): HA 4.053 4.053 3.948 0.105 RESID 403 (A): CA 54.783 54.783 55.149 -0.366 RESID 403 (A): CB 17.572 17.572 17.972 -0.400 RESID 403 (A): H 8.141 8.141 7.868 0.273 RESID 404 (A): N 121.270 121.270 121.650 -0.380 RESID 404 (A): HA 3.890 3.890 3.981 -0.091 RESID 404 (A): CA 54.978 54.978 54.865 0.113 RESID 404 (A): CB 18.378 18.378 18.517 -0.139 RESID 404 (A): H 7.646 7.646 7.897 -0.251 RESID 405 (L): N 116.562 116.562 119.117 -2.555 RESID 405 (L): HA 3.914 3.914 3.822 0.092 RESID 405 (L): CA 56.776 56.776 57.986 -1.210 RESID 405 (L): CB 41.409 41.409 41.570 -0.161 RESID 405 (L): H 8.128 8.128 8.389 -0.261 RESID 406 (R): N 118.370 118.370 119.307 -0.937 RESID 406 (R): HA 3.884 3.884 4.039 -0.155 RESID 406 (R): CA 59.766 59.766 58.944 0.822 RESID 406 (R): CB 29.391 29.391 29.527 -0.136 RESID 406 (R): H 8.036 8.036 8.084 -0.048 RESID 407 (R): N 120.166 120.166 119.408 0.758 RESID 407 (R): HA 4.146 4.146 4.154 -0.008 RESID 407 (R): CA 59.735 59.735 58.794 0.941 RESID 407 (R): CB 29.985 29.985 30.113 -0.127 RESID 407 (R): H 7.885 7.885 7.805 0.080 RESID 408 (I): N 110.667 110.667 113.043 -2.376 RESID 408 (I): HA 4.603 4.603 4.345 0.258 RESID 408 (I): CA 60.840 60.840 60.875 -0.035 RESID 408 (I): CB 36.543 36.543 37.450 -0.907 RESID 408 (I): H 7.353 7.353 7.639 -0.286 RESID 409 (Q): N 113.809 113.809 116.270 -2.461 RESID 409 (Q): HA 4.012 4.012 3.945 0.067 RESID 409 (Q): CA 56.594 56.594 57.282 -0.688 RESID 409 (Q): CB 24.903 24.903 25.877 -0.973 RESID 409 (Q): H 7.744 7.744 7.815 -0.071 RESID 410 (R): N 117.456 117.456 118.091 -0.635 RESID 410 (R): HA 5.081 5.081 4.561 0.520 RESID 410 (R): CA 51.126 51.126 53.858 -2.732 RESID 410 (R): CB 26.929 26.929 29.960 -3.031 RESID 410 (R): H 8.083 8.083 8.182 -0.099 RESID 411 (A): N 123.150 123.150 122.835 0.315 RESID 411 (A): HA 3.930 3.930 3.914 0.016 RESID 411 (A): CA 54.428 54.428 54.983 -0.555 RESID 411 (A): CB 18.007 18.007 18.630 -0.623 RESID 411 (A): H 8.132 8.132 8.246 -0.114 RESID 412 (D): N 116.480 116.480 118.276 -1.796 RESID 412 (D): HA 4.310 4.310 4.338 -0.028 RESID 412 (D): CA 55.810 55.810 57.247 -1.437 RESID 412 (D): CB 38.466 38.466 40.701 -2.235 RESID 412 (D): H 8.995 8.995 8.426 0.569 RESID 413 (L): N 120.767 120.767 120.434 0.333 RESID 413 (L): HA 4.221 4.221 4.087 0.134 RESID 413 (L): CA 56.399 56.399 57.328 -0.929 RESID 413 (L): CB 41.702 41.702 42.094 -0.392 RESID 413 (L): H 7.520 7.520 7.543 -0.023 RESID 414 (V): N 117.918 117.918 119.549 -1.631 RESID 414 (V): HA 3.550 3.550 3.546 0.004 RESID 414 (V): CA 65.989 65.989 67.070 -1.081 RESID 414 (V): CB 31.317 31.317 30.935 0.382 RESID 414 (V): H 7.287 7.287 7.686 -0.399 RESID 415 (E): N 118.646 118.646 119.812 -1.166 RESID 415 (E): HA 4.020 4.020 3.886 0.134 RESID 415 (E): CA 58.907 58.907 59.863 -0.956 RESID 415 (E): CB 28.880 28.880 29.549 -0.669 RESID 415 (E): H 8.017 8.017 7.954 0.063 RESID 416 (S): N 113.601 113.601 116.187 -2.586 RESID 416 (S): HA 4.313 4.313 4.084 0.229 RESID 416 (S): CA 60.967 60.967 61.864 -0.897 RESID 416 (S): CB 62.950 62.950 63.258 -0.308 RESID 416 (S): H 7.718 7.718 7.759 -0.041 RESID 417 (L): N 120.719 120.719 121.994 -1.275 RESID 417 (L): HA 4.249 4.249 3.970 0.279 RESID 417 (L): CA 56.530 56.530 57.804 -1.274 RESID 417 (L): CB 42.773 42.773 41.825 0.948 RESID 417 (L): H 7.866 7.866 8.175 -0.309 RESID 418 (C): N 115.958 115.958 118.112 -2.154 RESID 418 (C): HA 4.547 4.547 3.998 0.549 RESID 418 (C): CA 59.395 59.395 63.842 -4.447 RESID 418 (C): CB 27.706 27.706 27.420 0.286 RESID 418 (C): H 7.895 7.895 8.260 -0.365 RESID 419 (S): N 116.649 116.649 115.690 0.959 RESID 419 (S): HA 4.468 4.468 4.208 0.260 RESID 419 (S): CA 58.500 58.500 61.124 -2.624 RESID 419 (S): CB 63.543 63.543 62.887 0.656 RESID 419 (S): H 7.874 7.874 8.245 -0.371 RESID 420 (E): N 122.588 122.588 119.740 2.848 RESID 420 (E): HA 4.398 4.398 4.363 0.035 RESID 420 (E): CA 56.280 56.280 57.505 -1.225 RESID 420 (E): CB 29.906 29.906 29.638 0.268 RESID 420 (E): H 8.455 8.455 7.642 0.813 RESID 421 (S): N 116.577 116.577 113.470 3.107 RESID 421 (S): HA 4.544 4.544 4.396 0.148 RESID 421 (S): CA 58.123 58.123 59.188 -1.065 RESID 421 (S): CB 63.468 63.468 63.000 0.468 RESID 421 (S): H 8.347 8.347 7.679 0.668 RESID 422 (T): N 115.750 115.750 115.093 0.657 RESID 422 (T): HA 4.400 4.400 4.477 -0.077 RESID 422 (T): CA 61.459 61.459 61.979 -0.520 RESID 422 (T): CB 69.302 69.302 69.629 -0.327 RESID 422 (T): H 8.170 8.170 7.718 0.452 RESID 423 (A): N 126.283 126.283 125.996 0.287 RESID 423 (A): HA 4.430 4.430 4.055 0.375 RESID 423 (A): CA 52.251 52.251 54.651 -2.400 RESID 423 (A): CB 18.917 18.917 18.994 -0.077 RESID 423 (A): H 8.257 8.257 7.768 0.489 RESID 424 (T): N 113.037 113.037 107.742 5.295 RESID 424 (T): HA 4.379 4.379 4.335 0.044 RESID 424 (T): CA 61.184 61.184 61.926 -0.743 RESID 424 (T): CB 69.503 69.503 69.815 -0.312 RESID 424 (T): H 8.085 8.085 8.296 -0.211 RESID 425 (S): N 119.377 119.377 117.046 2.331 RESID 425 (S): CA 55.912 55.912 56.902 -0.990 RESID 425 (S): CB 63.141 63.141 63.779 -0.638 RESID 425 (S): H 8.236 8.236 7.745 0.491 RESID 426 (P): HA 4.520 4.520 4.640 -0.120 RESID 426 (P): CA 63.158 63.158 63.088 0.070 RESID 426 (P): CB 31.588 31.588 31.912 -0.324 N HA C CA CB H RESID 336 (Y): 1.277 -0.013 ----- -0.291 0.128 -0.269 RESID 337 (S): -0.515 -0.196 ----- -1.002 -0.227 0.635 RESID 338 (S): 0.958 0.102 ----- -0.101 -0.030 -0.114 RESID 339 (L): 0.262 ----- ----- -0.598 0.338 0.438 RESID 341 (P): ----- -0.142 ----- 0.013 -0.094 ----- RESID 342 (A): -3.163 0.084 ----- -0.455 -0.091 0.163 RESID 343 (K): -1.326 0.282 ----- -2.358 -0.815 -0.311 RESID 344 (R): 0.158 -0.403 ----- 0.727 -0.477 0.063 RESID 345 (E): -1.922 -0.107 ----- -0.460 -0.143 -0.190 RESID 346 (E): -0.360 -0.093 ----- -0.209 0.175 -0.461 RESID 347 (V): -0.176 -0.215 ----- 0.065 -0.056 0.189 RESID 348 (E): -3.227 -0.371 ----- -0.588 -0.435 0.185 RESID 349 (K): -2.666 -0.053 ----- 0.413 0.113 -0.309 RESID 350 (L): -1.555 0.173 ----- -1.738 0.026 -0.366 RESID 351 (L): -1.318 0.147 ----- -3.282 0.479 -0.371 RESID 352 (N): 7.655 0.132 ----- -0.935 2.311 -1.172 RESID 353 (G): 9.922 ----- ----- -0.043 ----- 0.489 RESID 354 (S): 0.604 0.129 ----- -0.850 -0.305 0.434 RESID 355 (A): -0.814 -0.074 ----- -0.532 -2.330 1.031 RESID 356 (G): -2.119 ----- ----- -0.313 ----- -0.471 RESID 357 (D): -1.113 -0.165 ----- -1.041 -0.642 0.687 RESID 358 (T): 4.370 -0.287 ----- 1.193 -1.022 0.450 RESID 359 (W): -3.566 -0.336 ----- 0.314 -1.353 0.396 RESID 360 (R): 2.691 -0.223 ----- -0.243 -0.252 -0.852 RESID 361 (H): 1.871 0.150 ----- -2.400 -0.183 -0.246 RESID 362 (L): 0.283 -0.012 ----- -0.944 -0.065 0.028 RESID 363 (A): -1.605 -0.261 ----- -0.205 0.238 -0.030 RESID 364 (G): -3.144 ----- ----- -0.517 ----- -0.408 RESID 365 (E): 2.225 0.064 ----- -0.150 -0.021 -0.028 RESID 366 (L): -0.408 0.171 ----- -1.165 -1.000 -0.526 RESID 367 (G): 0.037 ----- ----- -0.028 ----- 0.203 RESID 368 (Y): -0.435 0.218 ----- 0.082 -0.683 0.306 RESID 369 (Q): -0.880 ----- ----- -1.835 -1.286 0.914 RESID 370 (P): ----- -0.145 ----- 0.884 -0.193 ----- RESID 371 (E): -1.073 0.095 ----- -0.217 -0.421 0.444 RESID 372 (H): 1.205 0.435 ----- -2.031 2.172 -0.196 RESID 373 (I): -1.064 -0.176 ----- -0.192 -0.085 0.322 RESID 374 (D): -0.558 0.049 ----- 0.157 0.291 -0.037 RESID 375 (S): 1.237 0.101 ----- 0.413 -0.671 0.186 RESID 376 (F): -0.489 0.324 ----- -1.340 -0.135 -0.535 RESID 377 (T): -1.066 -0.162 ----- 0.906 1.135 -0.372 RESID 378 (H): -4.871 0.377 ----- -3.526 -1.279 -0.046 RESID 379 (E): 0.909 -0.278 ----- -0.448 -1.808 -0.371 RESID 380 (A): -1.563 -0.122 ----- 0.410 -0.984 0.146 RESID 381 (C): -2.880 ----- ----- -0.694 -1.183 0.014 RESID 382 (P): ----- -0.587 ----- 0.686 -0.955 ----- RESID 383 (V): -3.956 0.164 ----- 0.206 -0.928 0.639 RESID 384 (R): 1.297 -0.123 ----- -0.806 0.613 -0.717 RESID 385 (A): -0.530 -0.072 ----- -0.383 -0.394 -0.085 RESID 386 (L): 0.706 0.140 ----- -0.303 -0.408 0.184 RESID 387 (L): -0.157 0.328 ----- -0.277 -0.779 -0.111 RESID 388 (A): -1.061 0.184 ----- -0.771 -0.515 0.255 RESID 389 (S): -1.081 -0.016 ----- -0.281 -0.749 -0.642 RESID 390 (W): 1.679 -0.359 ----- 0.419 -1.755 0.864 RESID 391 (A): -7.307 -0.446 ----- -1.792 0.236 -0.061 RESID 392 (T): -2.815 0.133 ----- -0.988 0.794 -0.507 RESID 393 (Q): 0.699 -0.238 ----- 0.748 -2.424 0.059 RESID 394 (D): -1.345 -0.006 ----- -0.669 -0.629 -0.165 RESID 395 (S): -4.452 -0.064 ----- -2.780 -0.159 -0.479 RESID 396 (A): 2.592 1.987 ----- 0.860 -1.554 -0.159 RESID 397 (T): 3.142 0.402 ----- -2.661 0.743 0.530 RESID 398 (L): -1.705 0.247 ----- -0.456 -0.178 -0.078 RESID 399 (D): -1.983 0.089 ----- -0.449 -0.012 0.083 RESID 400 (A): 0.597 0.058 ----- -0.258 -0.492 0.659 RESID 401 (L): 1.363 -0.116 ----- -0.473 -1.311 -0.037 RESID 402 (L): -0.902 -0.005 ----- -0.310 -1.158 0.067 RESID 403 (A): -1.437 0.105 ----- -0.366 -0.400 0.273 RESID 404 (A): -0.380 -0.091 ----- 0.113 -0.139 -0.251 RESID 405 (L): -2.555 0.092 ----- -1.210 -0.161 -0.261 RESID 406 (R): -0.937 -0.155 ----- 0.822 -0.136 -0.048 RESID 407 (R): 0.758 -0.008 ----- 0.941 -0.127 0.080 RESID 408 (I): -2.376 0.258 ----- -0.035 -0.907 -0.286 RESID 409 (Q): -2.461 0.067 ----- -0.688 -0.973 -0.071 RESID 410 (R): -0.635 0.520 ----- -2.732 -3.031 -0.099 RESID 411 (A): 0.315 0.016 ----- -0.555 -0.623 -0.114 RESID 412 (D): -1.796 -0.028 ----- -1.437 -2.235 0.569 RESID 413 (L): 0.333 0.134 ----- -0.929 -0.392 -0.023 RESID 414 (V): -1.631 0.004 ----- -1.081 0.382 -0.399 RESID 415 (E): -1.166 0.134 ----- -0.956 -0.669 0.063 RESID 416 (S): -2.586 0.229 ----- -0.897 -0.308 -0.041 RESID 417 (L): -1.275 0.279 ----- -1.274 0.948 -0.309 RESID 418 (C): -2.154 0.549 ----- -4.447 0.286 -0.365 RESID 419 (S): 0.959 0.260 ----- -2.624 0.656 -0.371 RESID 420 (E): 2.848 0.035 ----- -1.225 0.268 0.813 RESID 421 (S): 3.107 0.148 ----- -1.065 0.468 0.668 RESID 422 (T): 0.657 -0.077 ----- -0.520 -0.327 0.452 RESID 423 (A): 0.287 0.375 ----- -2.400 -0.077 0.489 RESID 424 (T): 5.295 0.044 ----- -0.743 -0.312 -0.211 RESID 425 (S): 2.331 ----- ----- -0.990 -0.638 0.491 RESID 426 (P): ----- -0.120 ----- 0.070 -0.324 ----- DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 87 Average Difference: 0.331 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 85 Average Difference: -0.052 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 91 Average Difference: 0.664 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 87 Average Difference: 0.380 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 87 Average Difference: -0.020 +/- 0.420 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 122.281 -1.661 RESID 335 (L): HA 4.287 4.287 4.251 0.036 RESID 335 (L): CA 55.162 55.162 55.493 -0.331 RESID 335 (L): CB 41.170 41.170 42.258 -1.088 RESID 335 (L): H 8.199 8.199 7.865 0.334 RESID 336 (Y): N 126.786 126.786 127.231 -0.445 RESID 336 (Y): HA 4.089 4.089 4.112 -0.023 RESID 336 (Y): CA 61.763 61.763 61.697 0.066 RESID 336 (Y): CB 38.965 38.965 38.835 0.130 RESID 336 (Y): H 8.905 8.905 9.177 -0.272 RESID 337 (S): N 111.277 111.277 112.131 -0.854 RESID 337 (S): HA 4.027 4.027 4.127 -0.100 RESID 337 (S): CA 59.545 59.545 60.276 -0.731 RESID 337 (S): CB 62.530 62.530 62.625 -0.095 RESID 337 (S): H 9.291 9.291 8.618 0.673 RESID 338 (S): N 115.966 115.966 114.868 1.098 RESID 338 (S): HA 4.511 4.511 4.357 0.154 RESID 338 (S): CA 58.349 58.349 58.829 -0.480 RESID 338 (S): CB 63.785 63.785 63.603 0.181 RESID 338 (S): H 7.519 7.519 7.582 -0.063 RESID 339 (L): N 124.049 124.049 123.404 0.645 RESID 339 (L): CA 53.084 53.084 53.589 -0.505 RESID 339 (L): CB 41.356 41.356 41.083 0.273 RESID 339 (L): H 7.593 7.593 7.223 0.370 RESID 341 (P): HA 4.033 4.033 4.181 -0.148 RESID 341 (P): CA 65.596 65.596 65.516 0.080 RESID 341 (P): CB 31.370 31.370 31.480 -0.110 RESID 342 (A): N 117.577 117.577 120.396 -2.819 RESID 342 (A): HA 4.194 4.194 4.128 0.066 RESID 342 (A): CA 54.703 54.703 55.042 -0.340 RESID 342 (A): CB 18.052 18.052 18.135 -0.083 RESID 342 (A): H 8.656 8.656 8.470 0.186 RESID 343 (K): N 117.177 117.177 117.782 -0.605 RESID 343 (K): HA 4.341 4.341 4.124 0.217 RESID 343 (K): CA 56.547 56.547 58.616 -2.069 RESID 343 (K): CB 31.345 31.345 32.228 -0.884 RESID 343 (K): H 7.273 7.273 7.617 -0.344 RESID 344 (R): N 118.906 118.906 119.194 -0.288 RESID 344 (R): HA 3.870 3.870 4.297 -0.427 RESID 344 (R): CA 59.977 59.977 59.380 0.597 RESID 344 (R): CB 29.711 29.711 30.145 -0.434 RESID 344 (R): H 7.583 7.583 7.477 0.106 RESID 345 (E): N 117.580 117.580 118.926 -1.346 RESID 345 (E): HA 3.956 3.956 4.099 -0.143 RESID 345 (E): CA 59.016 59.016 59.307 -0.291 RESID 345 (E): CB 29.000 29.000 29.004 -0.004 RESID 345 (E): H 8.221 8.221 8.333 -0.112 RESID 346 (E): N 119.310 119.310 119.368 -0.058 RESID 346 (E): HA 4.039 4.039 4.137 -0.098 RESID 346 (E): CA 59.074 59.074 59.106 -0.032 RESID 346 (E): CB 29.385 29.385 29.301 0.084 RESID 346 (E): H 7.372 7.372 7.572 -0.200 RESID 347 (V): N 119.380 119.380 119.617 -0.237 RESID 347 (V): HA 3.503 3.503 3.723 -0.220 RESID 347 (V): CA 66.670 66.670 66.557 0.113 RESID 347 (V): CB 31.000 31.000 31.044 -0.044 RESID 347 (V): H 7.974 7.974 7.771 0.203 RESID 348 (E): N 116.894 116.894 119.614 -2.720 RESID 348 (E): HA 3.565 3.565 3.970 -0.405 RESID 348 (E): CA 59.438 59.438 59.825 -0.387 RESID 348 (E): CB 28.833 28.833 29.286 -0.453 RESID 348 (E): H 8.054 8.054 7.916 0.138 RESID 349 (K): N 116.820 116.820 119.862 -3.042 RESID 349 (K): HA 4.032 4.032 4.019 0.013 RESID 349 (K): CA 58.827 58.827 59.176 -0.349 RESID 349 (K): CB 32.188 32.188 32.328 -0.140 RESID 349 (K): H 7.818 7.818 8.232 -0.414 RESID 350 (L): N 119.412 119.412 119.313 0.099 RESID 350 (L): HA 4.214 4.214 4.055 0.159 RESID 350 (L): CA 56.421 56.421 58.150 -1.729 RESID 350 (L): CB 42.000 42.000 42.012 -0.012 RESID 350 (L): H 7.922 7.922 8.050 -0.128 RESID 351 (L): N 117.000 117.000 118.077 -1.077 RESID 351 (L): HA 4.322 4.322 4.256 0.066 RESID 351 (L): CA 54.455 54.455 57.030 -2.575 RESID 351 (L): CB 42.453 42.453 41.882 0.571 RESID 351 (L): H 7.519 7.519 7.675 -0.156 RESID 352 (N): N 122.679 122.679 116.536 6.143 RESID 352 (N): HA 4.640 4.640 4.518 0.122 RESID 352 (N): CA 54.573 54.573 55.386 -0.813 RESID 352 (N): CB 41.100 41.100 38.852 2.248 RESID 352 (N): H 7.237 7.237 8.433 -1.196 RESID 353 (G): N 115.977 115.977 106.171 9.806 RESID 353 (G): CA 45.340 45.340 45.254 0.086 RESID 353 (G): H 8.638 8.638 8.158 0.480 RESID 354 (S): N 117.878 117.878 117.663 0.215 RESID 354 (S): HA 4.640 4.640 4.465 0.175 RESID 354 (S): CA 58.437 58.437 59.653 -1.216 RESID 354 (S): CB 64.586 64.586 64.508 0.078 RESID 354 (S): H 8.800 8.800 8.102 0.698 RESID 355 (A): N 122.760 122.760 123.013 -0.253 RESID 355 (A): HA 4.551 4.551 4.593 -0.042 RESID 355 (A): CA 52.133 52.133 52.581 -0.448 RESID 355 (A): CB 17.908 17.908 20.482 -2.574 RESID 355 (A): H 8.404 8.404 7.696 0.708 RESID 356 (G): N 107.748 107.748 109.338 -1.590 RESID 356 (G): CA 45.200 45.200 44.994 0.206 RESID 356 (G): H 8.379 8.379 8.696 -0.317 RESID 357 (D): N 117.021 117.021 118.638 -1.617 RESID 357 (D): HA 4.545 4.545 4.532 0.013 RESID 357 (D): CA 53.839 53.839 55.251 -1.412 RESID 357 (D): CB 40.902 40.902 40.388 0.514 RESID 357 (D): H 8.260 8.260 7.928 0.332 RESID 358 (T): N 118.470 118.470 112.510 5.960 RESID 358 (T): HA 3.796 3.796 4.081 -0.285 RESID 358 (T): CA 67.200 67.200 65.360 1.840 RESID 358 (T): CB 67.500 67.500 68.645 -1.145 RESID 358 (T): H 8.130 8.130 7.893 0.237 RESID 359 (W): N 118.128 118.128 121.351 -3.223 RESID 359 (W): HA 3.965 3.965 4.390 -0.425 RESID 359 (W): CA 59.400 59.400 58.967 0.433 RESID 359 (W): CB 26.700 26.700 28.034 -1.334 RESID 359 (W): H 8.612 8.612 8.030 0.582 RESID 360 (R): N 122.540 122.540 119.893 2.647 RESID 360 (R): HA 3.013 3.013 3.204 -0.191 RESID 360 (R): CA 58.952 58.952 59.361 -0.409 RESID 360 (R): CB 28.955 28.955 29.073 -0.118 RESID 360 (R): H 6.248 6.248 6.923 -0.675 RESID 361 (H): N 120.330 120.330 118.581 1.749 RESID 361 (H): HA 4.390 4.390 4.237 0.153 RESID 361 (H): CA 57.400 57.400 59.343 -1.943 RESID 361 (H): CB 29.820 29.820 29.853 -0.033 RESID 361 (H): H 7.262 7.262 7.607 -0.345 RESID 362 (L): N 120.602 120.602 120.700 -0.098 RESID 362 (L): HA 3.818 3.818 3.905 -0.087 RESID 362 (L): CA 57.317 57.317 57.996 -0.679 RESID 362 (L): CB 41.430 41.430 41.751 -0.320 RESID 362 (L): H 8.428 8.428 8.167 0.261 RESID 363 (A): N 119.079 119.079 120.547 -1.468 RESID 363 (A): HA 3.858 3.858 4.125 -0.267 RESID 363 (A): CA 55.239 55.239 55.443 -0.204 RESID 363 (A): CB 18.300 18.300 18.097 0.203 RESID 363 (A): H 8.458 8.458 8.569 -0.111 RESID 364 (G): N 103.410 103.410 106.656 -3.246 RESID 364 (G): CA 46.610 46.610 47.139 -0.529 RESID 364 (G): H 7.645 7.645 8.038 -0.393 RESID 365 (E): N 122.343 122.343 120.805 1.538 RESID 365 (E): HA 4.324 4.324 4.189 0.135 RESID 365 (E): CA 57.269 57.269 57.607 -0.338 RESID 365 (E): CB 29.341 29.341 29.480 -0.139 RESID 365 (E): H 7.781 7.781 7.709 0.072 RESID 366 (L): N 117.720 117.720 117.098 0.622 RESID 366 (L): HA 4.386 4.386 4.159 0.227 RESID 366 (L): CA 54.200 54.200 55.385 -1.185 RESID 366 (L): CB 41.000 41.000 42.167 -1.167 RESID 366 (L): H 7.866 7.866 8.133 -0.267 RESID 367 (G): N 105.723 105.723 106.509 -0.786 RESID 367 (G): CA 45.093 45.093 45.559 -0.466 RESID 367 (G): H 7.654 7.654 7.374 0.280 RESID 368 (Y): N 119.660 119.660 120.026 -0.366 RESID 368 (Y): HA 4.503 4.503 4.286 0.217 RESID 368 (Y): CA 59.116 59.116 59.756 -0.640 RESID 368 (Y): CB 38.346 38.346 38.735 -0.389 RESID 368 (Y): H 7.992 7.992 7.902 0.090 RESID 369 (Q): N 123.038 123.038 125.217 -2.179 RESID 369 (Q): CA 53.635 53.635 55.628 -1.993 RESID 369 (Q): CB 27.487 27.487 28.758 -1.271 RESID 369 (Q): H 9.687 9.687 8.834 0.853 RESID 370 (P): HA 4.122 4.122 4.255 -0.133 RESID 370 (P): CA 66.461 66.461 65.476 0.985 RESID 370 (P): CB 31.693 31.693 31.776 -0.082 RESID 371 (E): N 116.210 116.210 117.374 -1.164 RESID 371 (E): HA 4.175 4.175 3.978 0.197 RESID 371 (E): CA 58.905 58.905 58.993 -0.088 RESID 371 (E): CB 28.059 28.059 28.477 -0.419 RESID 371 (E): H 9.512 9.512 9.066 0.446 RESID 372 (H): N 120.015 120.015 119.269 0.746 RESID 372 (H): HA 4.541 4.541 4.045 0.496 RESID 372 (H): CA 57.164 57.164 59.725 -2.561 RESID 372 (H): CB 32.172 32.172 29.803 2.369 RESID 372 (H): H 7.544 7.544 7.813 -0.269 RESID 373 (I): N 120.084 120.084 121.019 -0.935 RESID 373 (I): HA 3.799 3.799 3.921 -0.122 RESID 373 (I): CA 65.618 65.618 65.691 -0.073 RESID 373 (I): CB 37.723 37.723 37.873 -0.150 RESID 373 (I): H 7.991 7.991 7.536 0.455 RESID 374 (D): N 117.700 117.700 117.315 0.385 RESID 374 (D): HA 4.581 4.581 4.447 0.134 RESID 374 (D): CA 56.877 56.877 56.769 0.108 RESID 374 (D): CB 40.500 40.500 41.143 -0.643 RESID 374 (D): H 8.123 8.123 8.260 -0.137 RESID 375 (S): N 115.183 115.183 112.679 2.504 RESID 375 (S): HA 4.271 4.271 4.301 -0.030 RESID 375 (S): CA 61.109 61.109 60.132 0.977 RESID 375 (S): CB 62.318 62.318 63.522 -1.204 RESID 375 (S): H 7.578 7.578 7.213 0.365 RESID 376 (F): N 120.100 120.100 120.726 -0.626 RESID 376 (F): HA 4.553 4.553 4.195 0.358 RESID 376 (F): CA 58.171 58.171 59.445 -1.274 RESID 376 (F): CB 38.166 38.166 38.040 0.126 RESID 376 (F): H 7.789 7.789 8.314 -0.525 RESID 377 (T): N 110.223 110.223 111.459 -1.236 RESID 377 (T): HA 3.927 3.927 4.028 -0.101 RESID 377 (T): CA 65.098 65.098 64.599 0.499 RESID 377 (T): CB 69.327 69.327 68.247 1.080 RESID 377 (T): H 7.729 7.729 7.885 -0.156 RESID 378 (H): N 116.200 116.200 120.719 -4.519 RESID 378 (H): HA 4.674 4.674 4.328 0.346 RESID 378 (H): CA 55.407 55.407 58.709 -3.302 RESID 378 (H): CB 28.915 28.915 30.285 -1.370 RESID 378 (H): H 7.560 7.560 7.702 -0.142 RESID 379 (E): N 119.598 119.598 118.733 0.865 RESID 379 (E): HA 4.232 4.232 4.492 -0.260 RESID 379 (E): CA 54.968 54.968 55.185 -0.217 RESID 379 (E): CB 29.600 29.600 31.643 -2.043 RESID 379 (E): H 7.239 7.239 7.522 -0.283 RESID 380 (A): N 123.263 123.263 124.782 -1.519 RESID 380 (A): HA 4.050 4.050 4.162 -0.112 RESID 380 (A): CA 54.353 54.353 53.841 0.512 RESID 380 (A): CB 17.785 17.785 18.769 -0.984 RESID 380 (A): H 8.615 8.615 8.435 0.180 RESID 381 (C): N 114.630 114.630 117.542 -2.912 RESID 381 (C): CA 55.050 55.050 55.709 -0.659 RESID 381 (C): CB 26.522 26.522 27.784 -1.262 RESID 381 (C): H 7.984 7.984 7.933 0.051 RESID 382 (P): HA 3.550 3.550 4.134 -0.584 RESID 382 (P): CA 65.600 65.600 64.921 0.679 RESID 382 (P): CB 30.200 30.200 31.055 -0.855 RESID 383 (V): N 114.730 114.730 118.630 -3.900 RESID 383 (V): HA 3.498 3.498 3.406 0.092 RESID 383 (V): CA 65.300 65.300 65.216 0.084 RESID 383 (V): CB 30.500 30.500 31.469 -0.969 RESID 383 (V): H 8.277 8.277 7.724 0.553 RESID 384 (R): N 120.648 120.648 119.372 1.276 RESID 384 (R): HA 3.848 3.848 4.024 -0.176 RESID 384 (R): CA 58.860 58.860 59.725 -0.865 RESID 384 (R): CB 29.954 29.954 29.324 0.630 RESID 384 (R): H 7.175 7.175 7.841 -0.666 RESID 385 (A): N 121.939 121.939 122.509 -0.570 RESID 385 (A): HA 4.080 4.080 4.155 -0.075 RESID 385 (A): CA 54.156 54.156 54.551 -0.395 RESID 385 (A): CB 17.991 17.991 18.329 -0.338 RESID 385 (A): H 7.261 7.261 7.419 -0.158 RESID 386 (L): N 120.970 120.970 119.982 0.988 RESID 386 (L): HA 2.927 2.927 2.718 0.209 RESID 386 (L): CA 57.093 57.093 57.356 -0.263 RESID 386 (L): CB 41.070 41.070 41.356 -0.286 RESID 386 (L): H 8.089 8.089 7.937 0.152 RESID 387 (L): N 117.580 117.580 117.959 -0.379 RESID 387 (L): HA 4.109 4.109 3.797 0.312 RESID 387 (L): CA 57.554 57.554 57.900 -0.346 RESID 387 (L): CB 40.516 40.516 41.323 -0.807 RESID 387 (L): H 8.125 8.125 8.158 -0.033 RESID 388 (A): N 120.669 120.669 121.688 -1.019 RESID 388 (A): HA 4.195 4.195 4.050 0.145 RESID 388 (A): CA 54.459 54.459 55.128 -0.669 RESID 388 (A): CB 17.646 17.646 18.285 -0.639 RESID 388 (A): H 8.091 8.091 7.819 0.272 RESID 389 (S): N 112.108 112.108 113.641 -1.533 RESID 389 (S): HA 4.447 4.447 4.428 0.019 RESID 389 (S): CA 60.185 60.185 60.601 -0.416 RESID 389 (S): CB 62.911 62.911 63.601 -0.690 RESID 389 (S): H 7.499 7.499 8.215 -0.716 RESID 390 (W): N 125.617 125.617 123.941 1.676 RESID 390 (W): HA 4.368 4.368 4.823 -0.455 RESID 390 (W): CA 61.155 61.155 60.322 0.834 RESID 390 (W): CB 27.869 27.869 29.967 -2.098 RESID 390 (W): H 9.069 9.069 8.437 0.632 RESID 391 (A): N 114.620 114.620 120.189 -5.569 RESID 391 (A): HA 3.702 3.702 4.134 -0.432 RESID 391 (A): CA 53.000 53.000 54.239 -1.240 RESID 391 (A): CB 18.826 18.826 18.388 0.438 RESID 391 (A): H 8.398 8.398 7.844 0.554 RESID 392 (T): N 106.581 106.581 107.943 -1.362 RESID 392 (T): HA 4.263 4.263 4.135 0.128 RESID 392 (T): CA 62.419 62.419 63.530 -1.111 RESID 392 (T): CB 69.357 69.357 68.624 0.733 RESID 392 (T): H 7.312 7.312 7.939 -0.627 RESID 393 (Q): N 121.010 121.010 120.533 0.477 RESID 393 (Q): HA 4.364 4.364 4.618 -0.254 RESID 393 (Q): CA 55.177 55.177 54.568 0.609 RESID 393 (Q): CB 29.473 29.473 31.699 -2.226 RESID 393 (Q): H 7.731 7.731 7.443 0.288 RESID 394 (D): N 121.350 121.350 122.639 -1.289 RESID 394 (D): HA 4.307 4.307 4.305 0.002 RESID 394 (D): CA 55.700 55.700 56.738 -1.038 RESID 394 (D): CB 40.139 40.139 40.433 -0.294 RESID 394 (D): H 8.630 8.630 8.715 -0.085 RESID 395 (S): N 108.736 108.736 114.183 -5.447 RESID 395 (S): HA 4.133 4.133 4.122 0.011 RESID 395 (S): CA 56.721 56.721 59.651 -2.930 RESID 395 (S): CB 62.513 62.513 62.775 -0.262 RESID 395 (S): H 7.512 7.512 8.000 -0.488 RESID 396 (A): N 127.664 127.664 124.129 3.535 RESID 396 (A): HA 4.014 4.014 2.200 1.814 RESID 396 (A): CA 51.709 51.709 51.057 0.652 RESID 396 (A): CB 15.916 15.916 17.549 -1.633 RESID 396 (A): H 7.138 7.138 7.252 -0.114 RESID 397 (T): N 115.030 115.030 111.727 3.303 RESID 397 (T): HA 4.734 4.734 4.374 0.360 RESID 397 (T): CA 59.224 59.224 61.866 -2.642 RESID 397 (T): CB 70.910 70.910 70.235 0.675 RESID 397 (T): H 7.861 7.861 7.397 0.464 RESID 398 (L): N 122.203 122.203 124.508 -2.305 RESID 398 (L): HA 4.413 4.413 4.024 0.389 RESID 398 (L): CA 58.124 58.124 58.743 -0.619 RESID 398 (L): CB 40.883 40.883 41.638 -0.755 RESID 398 (L): H 8.872 8.872 8.690 0.182 RESID 399 (D): N 116.966 116.966 118.986 -2.020 RESID 399 (D): HA 4.391 4.391 4.396 -0.005 RESID 399 (D): CA 57.532 57.532 57.739 -0.207 RESID 399 (D): CB 40.474 40.474 40.639 -0.165 RESID 399 (D): H 8.698 8.698 8.659 0.039 RESID 400 (A): N 123.237 123.237 122.119 1.118 RESID 400 (A): HA 4.318 4.318 4.276 0.042 RESID 400 (A): CA 54.662 54.662 54.913 -0.252 RESID 400 (A): CB 18.172 18.172 18.673 -0.501 RESID 400 (A): H 8.261 8.261 7.732 0.529 RESID 401 (L): N 121.846 121.846 120.745 1.101 RESID 401 (L): HA 3.849 3.849 3.942 -0.093 RESID 401 (L): CA 57.556 57.556 58.050 -0.494 RESID 401 (L): CB 40.962 40.962 42.238 -1.276 RESID 401 (L): H 8.061 8.061 8.192 -0.131 RESID 402 (L): N 117.731 117.731 118.220 -0.489 RESID 402 (L): HA 3.899 3.899 3.867 0.032 RESID 402 (L): CA 57.721 57.721 57.984 -0.263 RESID 402 (L): CB 40.318 40.318 41.416 -1.098 RESID 402 (L): H 8.725 8.725 8.688 0.037 RESID 403 (A): N 120.019 120.019 121.068 -1.049 RESID 403 (A): HA 4.053 4.053 3.974 0.079 RESID 403 (A): CA 54.783 54.783 54.990 -0.207 RESID 403 (A): CB 17.572 17.572 18.042 -0.470 RESID 403 (A): H 8.141 8.141 7.644 0.497 RESID 404 (A): N 121.270 121.270 121.177 0.093 RESID 404 (A): HA 3.890 3.890 4.044 -0.154 RESID 404 (A): CA 54.978 54.978 54.459 0.519 RESID 404 (A): CB 18.378 18.378 18.654 -0.276 RESID 404 (A): H 7.646 7.646 7.627 0.019 RESID 405 (L): N 116.562 116.562 119.140 -2.578 RESID 405 (L): HA 3.914 3.914 3.806 0.108 RESID 405 (L): CA 56.776 56.776 57.743 -0.967 RESID 405 (L): CB 41.409 41.409 41.487 -0.078 RESID 405 (L): H 8.128 8.128 8.377 -0.249 RESID 406 (R): N 118.370 118.370 117.375 0.995 RESID 406 (R): HA 3.884 3.884 4.053 -0.169 RESID 406 (R): CA 59.766 59.766 58.963 0.803 RESID 406 (R): CB 29.391 29.391 29.656 -0.265 RESID 406 (R): H 8.036 8.036 7.965 0.071 RESID 407 (R): N 120.166 120.166 117.190 2.976 RESID 407 (R): HA 4.146 4.146 4.192 -0.046 RESID 407 (R): CA 59.735 59.735 57.866 1.869 RESID 407 (R): CB 29.985 29.985 30.334 -0.348 RESID 407 (R): H 7.885 7.885 7.767 0.118 RESID 408 (I): N 110.667 110.667 111.717 -1.050 RESID 408 (I): HA 4.603 4.603 4.411 0.192 RESID 408 (I): CA 60.840 60.840 60.085 0.755 RESID 408 (I): CB 36.543 36.543 38.526 -1.984 RESID 408 (I): H 7.353 7.353 7.345 0.008 RESID 409 (Q): N 113.809 113.809 116.517 -2.708 RESID 409 (Q): HA 4.012 4.012 3.932 0.080 RESID 409 (Q): CA 56.594 56.594 57.434 -0.840 RESID 409 (Q): CB 24.903 24.903 26.107 -1.204 RESID 409 (Q): H 7.744 7.744 7.706 0.038 RESID 410 (R): N 117.456 117.456 118.305 -0.849 RESID 410 (R): HA 5.081 5.081 4.158 0.923 RESID 410 (R): CA 51.126 51.126 56.218 -5.091 RESID 410 (R): CB 26.929 26.929 29.676 -2.747 RESID 410 (R): H 8.083 8.083 7.916 0.167 RESID 411 (A): N 123.150 123.150 122.653 0.497 RESID 411 (A): HA 3.930 3.930 4.011 -0.081 RESID 411 (A): CA 54.428 54.428 54.851 -0.423 RESID 411 (A): CB 18.007 18.007 18.183 -0.176 RESID 411 (A): H 8.132 8.132 8.306 -0.174 RESID 412 (D): N 116.480 116.480 118.601 -2.121 RESID 412 (D): HA 4.310 4.310 4.403 -0.093 RESID 412 (D): CA 55.810 55.810 56.914 -1.104 RESID 412 (D): CB 38.466 38.466 40.949 -2.483 RESID 412 (D): H 8.995 8.995 7.970 1.025 RESID 413 (L): N 120.767 120.767 120.590 0.177 RESID 413 (L): HA 4.221 4.221 4.097 0.124 RESID 413 (L): CA 56.399 56.399 57.264 -0.865 RESID 413 (L): CB 41.702 41.702 42.124 -0.422 RESID 413 (L): H 7.520 7.520 7.529 -0.009 RESID 414 (V): N 117.918 117.918 120.122 -2.204 RESID 414 (V): HA 3.550 3.550 3.545 0.005 RESID 414 (V): CA 65.989 65.989 67.222 -1.233 RESID 414 (V): CB 31.317 31.317 30.928 0.389 RESID 414 (V): H 7.287 7.287 8.488 -1.201 RESID 415 (E): N 118.646 118.646 119.844 -1.198 RESID 415 (E): HA 4.020 4.020 3.886 0.134 RESID 415 (E): CA 58.907 58.907 59.901 -0.994 RESID 415 (E): CB 28.880 28.880 29.514 -0.634 RESID 415 (E): H 8.017 8.017 7.834 0.183 RESID 416 (S): N 113.601 113.601 116.501 -2.900 RESID 416 (S): HA 4.313 4.313 4.141 0.172 RESID 416 (S): CA 60.967 60.967 61.725 -0.758 RESID 416 (S): CB 62.950 62.950 63.160 -0.210 RESID 416 (S): H 7.718 7.718 7.729 -0.011 RESID 417 (L): N 120.719 120.719 121.971 -1.252 RESID 417 (L): HA 4.249 4.249 4.035 0.214 RESID 417 (L): CA 56.530 56.530 57.681 -1.151 RESID 417 (L): CB 42.773 42.773 42.044 0.729 RESID 417 (L): H 7.866 7.866 8.065 -0.199 RESID 418 (C): N 115.958 115.958 116.984 -1.026 RESID 418 (C): HA 4.547 4.547 4.077 0.470 RESID 418 (C): CA 59.395 59.395 63.006 -3.611 RESID 418 (C): CB 27.706 27.706 27.965 -0.259 RESID 418 (C): H 7.895 7.895 8.255 -0.360 RESID 419 (S): N 116.649 116.649 116.819 -0.170 RESID 419 (S): HA 4.468 4.468 4.193 0.275 RESID 419 (S): CA 58.500 58.500 61.081 -2.581 RESID 419 (S): CB 63.543 63.543 63.093 0.450 RESID 419 (S): H 7.874 7.874 8.282 -0.408 RESID 420 (E): N 122.588 122.588 119.938 2.650 RESID 420 (E): HA 4.398 4.398 4.309 0.089 RESID 420 (E): CA 56.280 56.280 56.189 0.091 RESID 420 (E): CB 29.906 29.906 29.682 0.224 RESID 420 (E): H 8.455 8.455 7.844 0.611 RESID 421 (S): N 116.577 116.577 114.602 1.975 RESID 421 (S): HA 4.544 4.544 4.416 0.128 RESID 421 (S): CA 58.123 58.123 59.463 -1.340 RESID 421 (S): CB 63.468 63.468 62.567 0.901 RESID 421 (S): H 8.347 8.347 7.545 0.802 RESID 422 (T): N 115.750 115.750 112.393 3.357 RESID 422 (T): HA 4.400 4.400 4.427 -0.027 RESID 422 (T): CA 61.459 61.459 61.241 0.218 RESID 422 (T): CB 69.302 69.302 69.370 -0.068 RESID 422 (T): H 8.170 8.170 7.474 0.696 RESID 423 (A): N 126.283 126.283 127.208 -0.925 RESID 423 (A): HA 4.430 4.430 4.295 0.135 RESID 423 (A): CA 52.251 52.251 52.849 -0.598 RESID 423 (A): CB 18.917 18.917 19.088 -0.171 RESID 423 (A): H 8.257 8.257 7.852 0.405 RESID 424 (T): N 113.037 113.037 111.662 1.375 RESID 424 (T): HA 4.379 4.379 4.579 -0.200 RESID 424 (T): CA 61.184 61.184 61.056 0.128 RESID 424 (T): CB 69.503 69.503 70.636 -1.133 RESID 424 (T): H 8.085 8.085 8.334 -0.249 RESID 425 (S): N 119.377 119.377 115.747 3.630 RESID 425 (S): CA 55.912 55.912 55.797 0.115 RESID 425 (S): CB 63.141 63.141 64.363 -1.222 RESID 425 (S): H 8.236 8.236 8.030 0.206 RESID 426 (P): HA 4.520 4.520 4.533 -0.013 RESID 426 (P): CA 63.158 63.158 63.028 0.130 RESID 426 (P): CB 31.588 31.588 31.743 -0.155 N HA C CA CB H RESID 336 (Y): -0.445 -0.023 ----- 0.066 0.130 -0.272 RESID 337 (S): -0.854 -0.100 ----- -0.731 -0.095 0.673 RESID 338 (S): 1.098 0.154 ----- -0.480 0.181 -0.063 RESID 339 (L): 0.645 ----- ----- -0.505 0.273 0.370 RESID 341 (P): ----- -0.148 ----- 0.080 -0.110 ----- RESID 342 (A): -2.819 0.066 ----- -0.340 -0.083 0.186 RESID 343 (K): -0.605 0.217 ----- -2.069 -0.884 -0.344 RESID 344 (R): -0.288 -0.427 ----- 0.597 -0.434 0.106 RESID 345 (E): -1.346 -0.143 ----- -0.291 -0.004 -0.112 RESID 346 (E): -0.058 -0.098 ----- -0.032 0.084 -0.200 RESID 347 (V): -0.237 -0.220 ----- 0.113 -0.044 0.203 RESID 348 (E): -2.720 -0.405 ----- -0.387 -0.453 0.138 RESID 349 (K): -3.042 0.013 ----- -0.349 -0.140 -0.414 RESID 350 (L): 0.099 0.159 ----- -1.729 -0.012 -0.128 RESID 351 (L): -1.077 0.066 ----- -2.575 0.571 -0.156 RESID 352 (N): 6.143 0.122 ----- -0.813 2.248 -1.196 RESID 353 (G): 9.806 ----- ----- 0.086 ----- 0.480 RESID 354 (S): 0.215 0.175 ----- -1.216 0.078 0.698 RESID 355 (A): -0.253 -0.042 ----- -0.448 -2.574 0.708 RESID 356 (G): -1.590 ----- ----- 0.206 ----- -0.317 RESID 357 (D): -1.617 0.013 ----- -1.412 0.514 0.332 RESID 358 (T): 5.960 -0.285 ----- 1.840 -1.145 0.237 RESID 359 (W): -3.223 -0.425 ----- 0.433 -1.334 0.582 RESID 360 (R): 2.647 -0.191 ----- -0.409 -0.118 -0.675 RESID 361 (H): 1.749 0.153 ----- -1.943 -0.033 -0.345 RESID 362 (L): -0.098 -0.087 ----- -0.679 -0.320 0.261 RESID 363 (A): -1.468 -0.267 ----- -0.204 0.203 -0.111 RESID 364 (G): -3.246 ----- ----- -0.529 ----- -0.393 RESID 365 (E): 1.538 0.135 ----- -0.338 -0.139 0.072 RESID 366 (L): 0.622 0.227 ----- -1.185 -1.167 -0.267 RESID 367 (G): -0.786 ----- ----- -0.466 ----- 0.280 RESID 368 (Y): -0.366 0.217 ----- -0.640 -0.389 0.090 RESID 369 (Q): -2.179 ----- ----- -1.993 -1.271 0.853 RESID 370 (P): ----- -0.133 ----- 0.985 -0.082 ----- RESID 371 (E): -1.164 0.197 ----- -0.088 -0.419 0.446 RESID 372 (H): 0.746 0.496 ----- -2.561 2.369 -0.269 RESID 373 (I): -0.935 -0.122 ----- -0.073 -0.150 0.455 RESID 374 (D): 0.385 0.134 ----- 0.108 -0.643 -0.137 RESID 375 (S): 2.504 -0.030 ----- 0.977 -1.204 0.365 RESID 376 (F): -0.626 0.358 ----- -1.274 0.126 -0.525 RESID 377 (T): -1.236 -0.101 ----- 0.499 1.080 -0.156 RESID 378 (H): -4.519 0.346 ----- -3.302 -1.370 -0.142 RESID 379 (E): 0.865 -0.260 ----- -0.217 -2.043 -0.283 RESID 380 (A): -1.519 -0.112 ----- 0.512 -0.984 0.180 RESID 381 (C): -2.912 ----- ----- -0.659 -1.262 0.051 RESID 382 (P): ----- -0.584 ----- 0.679 -0.855 ----- RESID 383 (V): -3.900 0.092 ----- 0.084 -0.969 0.553 RESID 384 (R): 1.276 -0.176 ----- -0.865 0.630 -0.666 RESID 385 (A): -0.570 -0.075 ----- -0.395 -0.338 -0.158 RESID 386 (L): 0.988 0.209 ----- -0.263 -0.286 0.152 RESID 387 (L): -0.379 0.312 ----- -0.346 -0.807 -0.033 RESID 388 (A): -1.019 0.145 ----- -0.669 -0.639 0.272 RESID 389 (S): -1.533 0.019 ----- -0.416 -0.690 -0.716 RESID 390 (W): 1.676 -0.455 ----- 0.834 -2.098 0.632 RESID 391 (A): -5.569 -0.432 ----- -1.240 0.438 0.554 RESID 392 (T): -1.362 0.128 ----- -1.111 0.733 -0.627 RESID 393 (Q): 0.477 -0.254 ----- 0.609 -2.226 0.288 RESID 394 (D): -1.289 0.002 ----- -1.038 -0.294 -0.085 RESID 395 (S): -5.447 0.011 ----- -2.930 -0.262 -0.488 RESID 396 (A): 3.535 1.814 ----- 0.652 -1.633 -0.114 RESID 397 (T): 3.303 0.360 ----- -2.642 0.675 0.464 RESID 398 (L): -2.305 0.389 ----- -0.619 -0.755 0.182 RESID 399 (D): -2.020 -0.005 ----- -0.207 -0.165 0.039 RESID 400 (A): 1.118 0.042 ----- -0.252 -0.501 0.529 RESID 401 (L): 1.101 -0.093 ----- -0.494 -1.276 -0.131 RESID 402 (L): -0.489 0.032 ----- -0.263 -1.098 0.037 RESID 403 (A): -1.049 0.079 ----- -0.207 -0.470 0.497 RESID 404 (A): 0.093 -0.154 ----- 0.519 -0.276 0.019 RESID 405 (L): -2.578 0.108 ----- -0.967 -0.078 -0.249 RESID 406 (R): 0.995 -0.169 ----- 0.803 -0.265 0.071 RESID 407 (R): 2.976 -0.046 ----- 1.869 -0.348 0.118 RESID 408 (I): -1.050 0.192 ----- 0.755 -1.984 0.008 RESID 409 (Q): -2.708 0.080 ----- -0.840 -1.204 0.038 RESID 410 (R): -0.849 0.923 ----- -5.091 -2.747 0.167 RESID 411 (A): 0.497 -0.081 ----- -0.423 -0.176 -0.174 RESID 412 (D): -2.121 -0.093 ----- -1.104 -2.483 1.025 RESID 413 (L): 0.177 0.124 ----- -0.865 -0.422 -0.009 RESID 414 (V): -2.204 0.005 ----- -1.233 0.389 -1.201 RESID 415 (E): -1.198 0.134 ----- -0.994 -0.634 0.183 RESID 416 (S): -2.900 0.172 ----- -0.758 -0.210 -0.011 RESID 417 (L): -1.252 0.214 ----- -1.151 0.729 -0.199 RESID 418 (C): -1.026 0.470 ----- -3.611 -0.259 -0.360 RESID 419 (S): -0.170 0.275 ----- -2.581 0.450 -0.408 RESID 420 (E): 2.650 0.089 ----- 0.091 0.224 0.611 RESID 421 (S): 1.975 0.128 ----- -1.340 0.901 0.802 RESID 422 (T): 3.357 -0.027 ----- 0.218 -0.068 0.696 RESID 423 (A): -0.925 0.135 ----- -0.598 -0.171 0.405 RESID 424 (T): 1.375 -0.200 ----- 0.128 -1.133 -0.249 RESID 425 (S): 3.630 ----- ----- 0.115 -1.222 0.206 RESID 426 (P): ----- -0.013 ----- 0.130 -0.155 ----- DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 87 Average Difference: 0.260 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 85 Average Difference: -0.052 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 91 Average Difference: 0.569 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 87 Average Difference: 0.416 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 87 Average Difference: -0.049 +/- 0.424 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 121.728 -1.108 RESID 335 (L): HA 4.287 4.287 4.436 -0.149 RESID 335 (L): CA 55.162 55.162 54.719 0.443 RESID 335 (L): CB 41.170 41.170 41.720 -0.550 RESID 335 (L): H 8.199 8.199 8.592 -0.393 RESID 336 (Y): N 126.786 126.786 126.656 0.130 RESID 336 (Y): HA 4.089 4.089 4.121 -0.032 RESID 336 (Y): CA 61.763 61.763 61.935 -0.172 RESID 336 (Y): CB 38.965 38.965 38.906 0.059 RESID 336 (Y): H 8.905 8.905 9.170 -0.265 RESID 337 (S): N 111.277 111.277 112.307 -1.030 RESID 337 (S): HA 4.027 4.027 4.222 -0.195 RESID 337 (S): CA 59.545 59.545 60.441 -0.896 RESID 337 (S): CB 62.530 62.530 62.694 -0.164 RESID 337 (S): H 9.291 9.291 8.685 0.606 RESID 338 (S): N 115.966 115.966 116.140 -0.174 RESID 338 (S): HA 4.511 4.511 4.392 0.119 RESID 338 (S): CA 58.349 58.349 58.692 -0.343 RESID 338 (S): CB 63.785 63.785 63.648 0.137 RESID 338 (S): H 7.519 7.519 7.579 -0.060 RESID 339 (L): N 124.049 124.049 124.295 -0.246 RESID 339 (L): CA 53.084 53.084 52.957 0.127 RESID 339 (L): CB 41.356 41.356 41.017 0.339 RESID 339 (L): H 7.593 7.593 7.184 0.409 RESID 341 (P): HA 4.033 4.033 4.213 -0.180 RESID 341 (P): CA 65.596 65.596 65.444 0.152 RESID 341 (P): CB 31.370 31.370 31.514 -0.144 RESID 342 (A): N 117.577 117.577 120.885 -3.308 RESID 342 (A): HA 4.194 4.194 4.125 0.069 RESID 342 (A): CA 54.703 54.703 55.092 -0.389 RESID 342 (A): CB 18.052 18.052 18.146 -0.094 RESID 342 (A): H 8.656 8.656 8.504 0.152 RESID 343 (K): N 117.177 117.177 118.417 -1.240 RESID 343 (K): HA 4.341 4.341 4.042 0.299 RESID 343 (K): CA 56.547 56.547 59.114 -2.567 RESID 343 (K): CB 31.345 31.345 32.145 -0.801 RESID 343 (K): H 7.273 7.273 7.673 -0.400 RESID 344 (R): N 118.906 118.906 118.669 0.237 RESID 344 (R): HA 3.870 3.870 4.256 -0.386 RESID 344 (R): CA 59.977 59.977 59.285 0.692 RESID 344 (R): CB 29.711 29.711 30.115 -0.404 RESID 344 (R): H 7.583 7.583 7.515 0.068 RESID 345 (E): N 117.580 117.580 119.290 -1.710 RESID 345 (E): HA 3.956 3.956 4.027 -0.071 RESID 345 (E): CA 59.016 59.016 59.519 -0.503 RESID 345 (E): CB 29.000 29.000 29.168 -0.168 RESID 345 (E): H 8.221 8.221 8.612 -0.391 RESID 346 (E): N 119.310 119.310 119.460 -0.150 RESID 346 (E): HA 4.039 4.039 4.104 -0.065 RESID 346 (E): CA 59.074 59.074 59.339 -0.265 RESID 346 (E): CB 29.385 29.385 29.220 0.165 RESID 346 (E): H 7.372 7.372 7.817 -0.445 RESID 347 (V): N 119.380 119.380 119.492 -0.112 RESID 347 (V): HA 3.503 3.503 3.725 -0.222 RESID 347 (V): CA 66.670 66.670 66.371 0.299 RESID 347 (V): CB 31.000 31.000 31.170 -0.170 RESID 347 (V): H 7.974 7.974 7.927 0.047 RESID 348 (E): N 116.894 116.894 119.563 -2.669 RESID 348 (E): HA 3.565 3.565 3.955 -0.390 RESID 348 (E): CA 59.438 59.438 59.635 -0.197 RESID 348 (E): CB 28.833 28.833 29.320 -0.487 RESID 348 (E): H 8.054 8.054 8.021 0.033 RESID 349 (K): N 116.820 116.820 120.028 -3.208 RESID 349 (K): HA 4.032 4.032 4.077 -0.045 RESID 349 (K): CA 58.827 58.827 59.311 -0.484 RESID 349 (K): CB 32.188 32.188 32.345 -0.157 RESID 349 (K): H 7.818 7.818 8.228 -0.410 RESID 350 (L): N 119.412 119.412 118.164 1.248 RESID 350 (L): HA 4.214 4.214 4.130 0.084 RESID 350 (L): CA 56.421 56.421 57.480 -1.059 RESID 350 (L): CB 42.000 42.000 42.003 -0.003 RESID 350 (L): H 7.922 7.922 7.994 -0.072 RESID 351 (L): N 117.000 117.000 116.934 0.066 RESID 351 (L): HA 4.322 4.322 4.670 -0.348 RESID 351 (L): CA 54.455 54.455 55.322 -0.867 RESID 351 (L): CB 42.453 42.453 43.480 -1.028 RESID 351 (L): H 7.519 7.519 7.804 -0.285 RESID 352 (N): N 122.679 122.679 118.136 4.543 RESID 352 (N): HA 4.640 4.640 4.615 0.025 RESID 352 (N): CA 54.573 54.573 55.206 -0.633 RESID 352 (N): CB 41.100 41.100 38.923 2.177 RESID 352 (N): H 7.237 7.237 8.425 -1.188 RESID 353 (G): N 115.977 115.977 106.269 9.708 RESID 353 (G): CA 45.340 45.340 45.115 0.225 RESID 353 (G): H 8.638 8.638 8.279 0.359 RESID 354 (S): N 117.878 117.878 115.463 2.415 RESID 354 (S): HA 4.640 4.640 4.666 -0.026 RESID 354 (S): CA 58.437 58.437 56.851 1.586 RESID 354 (S): CB 64.586 64.586 65.739 -1.153 RESID 354 (S): H 8.800 8.800 7.794 1.006 RESID 355 (A): N 122.760 122.760 124.545 -1.785 RESID 355 (A): HA 4.551 4.551 4.158 0.393 RESID 355 (A): CA 52.133 52.133 52.874 -0.741 RESID 355 (A): CB 17.908 17.908 18.501 -0.593 RESID 355 (A): H 8.404 8.404 8.510 -0.106 RESID 356 (G): N 107.748 107.748 108.603 -0.855 RESID 356 (G): CA 45.200 45.200 45.162 0.038 RESID 356 (G): H 8.379 8.379 8.863 -0.484 RESID 357 (D): N 117.021 117.021 118.437 -1.416 RESID 357 (D): HA 4.545 4.545 4.581 -0.036 RESID 357 (D): CA 53.839 53.839 55.119 -1.280 RESID 357 (D): CB 40.902 40.902 40.471 0.431 RESID 357 (D): H 8.260 8.260 8.099 0.161 RESID 358 (T): N 118.470 118.470 113.387 5.083 RESID 358 (T): HA 3.796 3.796 3.982 -0.186 RESID 358 (T): CA 67.200 67.200 65.938 1.262 RESID 358 (T): CB 67.500 67.500 68.474 -0.974 RESID 358 (T): H 8.130 8.130 7.613 0.517 RESID 359 (W): N 118.128 118.128 121.571 -3.443 RESID 359 (W): HA 3.965 3.965 4.349 -0.384 RESID 359 (W): CA 59.400 59.400 58.758 0.642 RESID 359 (W): CB 26.700 26.700 28.090 -1.390 RESID 359 (W): H 8.612 8.612 8.055 0.557 RESID 360 (R): N 122.540 122.540 119.886 2.654 RESID 360 (R): HA 3.013 3.013 3.332 -0.319 RESID 360 (R): CA 58.952 58.952 59.297 -0.345 RESID 360 (R): CB 28.955 28.955 29.207 -0.252 RESID 360 (R): H 6.248 6.248 7.144 -0.896 RESID 361 (H): N 120.330 120.330 118.542 1.788 RESID 361 (H): HA 4.390 4.390 4.247 0.143 RESID 361 (H): CA 57.400 57.400 59.682 -2.282 RESID 361 (H): CB 29.820 29.820 29.981 -0.161 RESID 361 (H): H 7.262 7.262 7.609 -0.347 RESID 362 (L): N 120.602 120.602 120.418 0.184 RESID 362 (L): HA 3.818 3.818 3.815 0.003 RESID 362 (L): CA 57.317 57.317 58.238 -0.921 RESID 362 (L): CB 41.430 41.430 41.511 -0.081 RESID 362 (L): H 8.428 8.428 8.246 0.182 RESID 363 (A): N 119.079 119.079 120.626 -1.547 RESID 363 (A): HA 3.858 3.858 3.958 -0.100 RESID 363 (A): CA 55.239 55.239 55.370 -0.131 RESID 363 (A): CB 18.300 18.300 17.990 0.310 RESID 363 (A): H 8.458 8.458 8.433 0.025 RESID 364 (G): N 103.410 103.410 106.665 -3.255 RESID 364 (G): CA 46.610 46.610 47.162 -0.552 RESID 364 (G): H 7.645 7.645 8.179 -0.534 RESID 365 (E): N 122.343 122.343 120.170 2.173 RESID 365 (E): HA 4.324 4.324 4.272 0.052 RESID 365 (E): CA 57.269 57.269 57.492 -0.223 RESID 365 (E): CB 29.341 29.341 29.400 -0.059 RESID 365 (E): H 7.781 7.781 7.814 -0.033 RESID 366 (L): N 117.720 117.720 117.861 -0.141 RESID 366 (L): HA 4.386 4.386 4.302 0.084 RESID 366 (L): CA 54.200 54.200 55.439 -1.239 RESID 366 (L): CB 41.000 41.000 42.192 -1.192 RESID 366 (L): H 7.866 7.866 8.377 -0.511 RESID 367 (G): N 105.723 105.723 106.166 -0.443 RESID 367 (G): CA 45.093 45.093 45.107 -0.014 RESID 367 (G): H 7.654 7.654 7.494 0.160 RESID 368 (Y): N 119.660 119.660 120.183 -0.523 RESID 368 (Y): HA 4.503 4.503 4.313 0.190 RESID 368 (Y): CA 59.116 59.116 59.626 -0.510 RESID 368 (Y): CB 38.346 38.346 38.992 -0.646 RESID 368 (Y): H 7.992 7.992 8.142 -0.150 RESID 369 (Q): N 123.038 123.038 123.662 -0.624 RESID 369 (Q): CA 53.635 53.635 55.247 -1.612 RESID 369 (Q): CB 27.487 27.487 28.358 -0.871 RESID 369 (Q): H 9.687 9.687 8.472 1.215 RESID 370 (P): HA 4.122 4.122 4.266 -0.144 RESID 370 (P): CA 66.461 66.461 65.596 0.866 RESID 370 (P): CB 31.693 31.693 31.875 -0.182 RESID 371 (E): N 116.210 116.210 117.345 -1.135 RESID 371 (E): HA 4.175 4.175 4.122 0.053 RESID 371 (E): CA 58.905 58.905 58.833 0.072 RESID 371 (E): CB 28.059 28.059 29.165 -1.106 RESID 371 (E): H 9.512 9.512 8.905 0.607 RESID 372 (H): N 120.015 120.015 118.306 1.709 RESID 372 (H): HA 4.541 4.541 4.289 0.252 RESID 372 (H): CA 57.164 57.164 57.330 -0.166 RESID 372 (H): CB 32.172 32.172 30.365 1.807 RESID 372 (H): H 7.544 7.544 7.593 -0.049 RESID 373 (I): N 120.084 120.084 121.140 -1.056 RESID 373 (I): HA 3.799 3.799 3.862 -0.063 RESID 373 (I): CA 65.618 65.618 65.681 -0.063 RESID 373 (I): CB 37.723 37.723 37.842 -0.119 RESID 373 (I): H 7.991 7.991 7.689 0.302 RESID 374 (D): N 117.700 117.700 119.516 -1.816 RESID 374 (D): HA 4.581 4.581 4.585 -0.004 RESID 374 (D): CA 56.877 56.877 57.093 -0.216 RESID 374 (D): CB 40.500 40.500 40.267 0.232 RESID 374 (D): H 8.123 8.123 7.934 0.189 RESID 375 (S): N 115.183 115.183 114.858 0.325 RESID 375 (S): HA 4.271 4.271 4.232 0.039 RESID 375 (S): CA 61.109 61.109 60.769 0.341 RESID 375 (S): CB 62.318 62.318 63.084 -0.765 RESID 375 (S): H 7.578 7.578 7.230 0.348 RESID 376 (F): N 120.100 120.100 119.639 0.461 RESID 376 (F): HA 4.553 4.553 4.385 0.168 RESID 376 (F): CA 58.171 58.171 58.923 -0.752 RESID 376 (F): CB 38.166 38.166 38.308 -0.142 RESID 376 (F): H 7.789 7.789 7.422 0.367 RESID 377 (T): N 110.223 110.223 111.789 -1.566 RESID 377 (T): HA 3.927 3.927 4.154 -0.227 RESID 377 (T): CA 65.098 65.098 64.437 0.661 RESID 377 (T): CB 69.327 69.327 68.678 0.649 RESID 377 (T): H 7.729 7.729 8.222 -0.493 RESID 378 (H): N 116.200 116.200 118.818 -2.618 RESID 378 (H): HA 4.674 4.674 4.501 0.173 RESID 378 (H): CA 55.407 55.407 57.940 -2.533 RESID 378 (H): CB 28.915 28.915 30.115 -1.200 RESID 378 (H): H 7.560 7.560 7.875 -0.315 RESID 379 (E): N 119.598 119.598 117.418 2.180 RESID 379 (E): HA 4.232 4.232 4.487 -0.255 RESID 379 (E): CA 54.968 54.968 54.930 0.038 RESID 379 (E): CB 29.600 29.600 31.947 -2.347 RESID 379 (E): H 7.239 7.239 7.539 -0.300 RESID 380 (A): N 123.263 123.263 124.854 -1.591 RESID 380 (A): HA 4.050 4.050 4.225 -0.175 RESID 380 (A): CA 54.353 54.353 53.738 0.615 RESID 380 (A): CB 17.785 17.785 18.924 -1.139 RESID 380 (A): H 8.615 8.615 8.465 0.150 RESID 381 (C): N 114.630 114.630 119.059 -4.429 RESID 381 (C): CA 55.050 55.050 55.487 -0.437 RESID 381 (C): CB 26.522 26.522 27.931 -1.409 RESID 381 (C): H 7.984 7.984 7.893 0.092 RESID 382 (P): HA 3.550 3.550 4.142 -0.592 RESID 382 (P): CA 65.600 65.600 64.866 0.734 RESID 382 (P): CB 30.200 30.200 31.183 -0.983 RESID 383 (V): N 114.730 114.730 118.716 -3.986 RESID 383 (V): HA 3.498 3.498 3.327 0.171 RESID 383 (V): CA 65.300 65.300 65.243 0.057 RESID 383 (V): CB 30.500 30.500 31.445 -0.945 RESID 383 (V): H 8.277 8.277 7.684 0.593 RESID 384 (R): N 120.648 120.648 119.403 1.245 RESID 384 (R): HA 3.848 3.848 3.960 -0.112 RESID 384 (R): CA 58.860 58.860 59.389 -0.529 RESID 384 (R): CB 29.954 29.954 29.342 0.612 RESID 384 (R): H 7.175 7.175 7.768 -0.593 RESID 385 (A): N 121.939 121.939 122.934 -0.995 RESID 385 (A): HA 4.080 4.080 4.143 -0.063 RESID 385 (A): CA 54.156 54.156 54.611 -0.456 RESID 385 (A): CB 17.991 17.991 18.297 -0.306 RESID 385 (A): H 7.261 7.261 7.359 -0.098 RESID 386 (L): N 120.970 120.970 119.836 1.134 RESID 386 (L): HA 2.927 2.927 2.588 0.339 RESID 386 (L): CA 57.093 57.093 57.289 -0.196 RESID 386 (L): CB 41.070 41.070 41.286 -0.216 RESID 386 (L): H 8.089 8.089 7.935 0.154 RESID 387 (L): N 117.580 117.580 118.380 -0.800 RESID 387 (L): HA 4.109 4.109 3.749 0.360 RESID 387 (L): CA 57.554 57.554 57.915 -0.361 RESID 387 (L): CB 40.516 40.516 41.330 -0.814 RESID 387 (L): H 8.125 8.125 8.080 0.045 RESID 388 (A): N 120.669 120.669 120.927 -0.258 RESID 388 (A): HA 4.195 4.195 4.026 0.169 RESID 388 (A): CA 54.459 54.459 54.984 -0.525 RESID 388 (A): CB 17.646 17.646 18.163 -0.516 RESID 388 (A): H 8.091 8.091 7.947 0.144 RESID 389 (S): N 112.108 112.108 113.879 -1.771 RESID 389 (S): HA 4.447 4.447 4.377 0.070 RESID 389 (S): CA 60.185 60.185 60.743 -0.558 RESID 389 (S): CB 62.911 62.911 63.669 -0.758 RESID 389 (S): H 7.499 7.499 7.868 -0.369 RESID 390 (W): N 125.617 125.617 125.486 0.131 RESID 390 (W): HA 4.368 4.368 4.614 -0.246 RESID 390 (W): CA 61.155 61.155 61.001 0.154 RESID 390 (W): CB 27.869 27.869 29.305 -1.436 RESID 390 (W): H 9.069 9.069 8.749 0.320 RESID 391 (A): N 114.620 114.620 120.115 -5.495 RESID 391 (A): HA 3.702 3.702 4.053 -0.351 RESID 391 (A): CA 53.000 53.000 54.108 -1.108 RESID 391 (A): CB 18.826 18.826 18.036 0.790 RESID 391 (A): H 8.398 8.398 8.085 0.313 RESID 392 (T): N 106.581 106.581 112.001 -5.420 RESID 392 (T): HA 4.263 4.263 4.161 0.102 RESID 392 (T): CA 62.419 62.419 63.926 -1.507 RESID 392 (T): CB 69.357 69.357 69.021 0.336 RESID 392 (T): H 7.312 7.312 7.662 -0.350 RESID 393 (Q): N 121.010 121.010 119.171 1.839 RESID 393 (Q): HA 4.364 4.364 4.603 -0.239 RESID 393 (Q): CA 55.177 55.177 54.287 0.890 RESID 393 (Q): CB 29.473 29.473 31.567 -2.094 RESID 393 (Q): H 7.731 7.731 7.485 0.246 RESID 394 (D): N 121.350 121.350 122.664 -1.314 RESID 394 (D): HA 4.307 4.307 4.320 -0.013 RESID 394 (D): CA 55.700 55.700 56.228 -0.528 RESID 394 (D): CB 40.139 40.139 40.531 -0.392 RESID 394 (D): H 8.630 8.630 8.756 -0.126 RESID 395 (S): N 108.736 108.736 114.407 -5.671 RESID 395 (S): HA 4.133 4.133 4.197 -0.064 RESID 395 (S): CA 56.721 56.721 59.896 -3.175 RESID 395 (S): CB 62.513 62.513 62.898 -0.384 RESID 395 (S): H 7.512 7.512 8.110 -0.598 RESID 396 (A): N 127.664 127.664 124.181 3.483 RESID 396 (A): HA 4.014 4.014 2.153 1.861 RESID 396 (A): CA 51.709 51.709 50.559 1.150 RESID 396 (A): CB 15.916 15.916 17.317 -1.401 RESID 396 (A): H 7.138 7.138 7.244 -0.106 RESID 397 (T): N 115.030 115.030 111.984 3.046 RESID 397 (T): HA 4.734 4.734 4.445 0.289 RESID 397 (T): CA 59.224 59.224 61.889 -2.665 RESID 397 (T): CB 70.910 70.910 70.464 0.446 RESID 397 (T): H 7.861 7.861 7.467 0.394 RESID 398 (L): N 122.203 122.203 124.332 -2.129 RESID 398 (L): HA 4.413 4.413 4.114 0.299 RESID 398 (L): CA 58.124 58.124 58.686 -0.562 RESID 398 (L): CB 40.883 40.883 41.941 -1.058 RESID 398 (L): H 8.872 8.872 8.865 0.007 RESID 399 (D): N 116.966 116.966 118.826 -1.860 RESID 399 (D): HA 4.391 4.391 4.304 0.087 RESID 399 (D): CA 57.532 57.532 57.883 -0.351 RESID 399 (D): CB 40.474 40.474 40.487 -0.013 RESID 399 (D): H 8.698 8.698 8.508 0.190 RESID 400 (A): N 123.237 123.237 122.937 0.300 RESID 400 (A): HA 4.318 4.318 4.273 0.045 RESID 400 (A): CA 54.662 54.662 55.042 -0.380 RESID 400 (A): CB 18.172 18.172 18.631 -0.459 RESID 400 (A): H 8.261 8.261 8.023 0.238 RESID 401 (L): N 121.846 121.846 120.455 1.391 RESID 401 (L): HA 3.849 3.849 3.936 -0.087 RESID 401 (L): CA 57.556 57.556 57.922 -0.366 RESID 401 (L): CB 40.962 40.962 42.216 -1.254 RESID 401 (L): H 8.061 8.061 8.104 -0.043 RESID 402 (L): N 117.731 117.731 118.984 -1.253 RESID 402 (L): HA 3.899 3.899 3.883 0.016 RESID 402 (L): CA 57.721 57.721 58.029 -0.308 RESID 402 (L): CB 40.318 40.318 41.467 -1.149 RESID 402 (L): H 8.725 8.725 8.556 0.169 RESID 403 (A): N 120.019 120.019 121.136 -1.117 RESID 403 (A): HA 4.053 4.053 3.957 0.096 RESID 403 (A): CA 54.783 54.783 55.128 -0.345 RESID 403 (A): CB 17.572 17.572 18.036 -0.464 RESID 403 (A): H 8.141 8.141 8.230 -0.089 RESID 404 (A): N 121.270 121.270 121.357 -0.087 RESID 404 (A): HA 3.890 3.890 4.020 -0.130 RESID 404 (A): CA 54.978 54.978 54.679 0.299 RESID 404 (A): CB 18.378 18.378 18.586 -0.208 RESID 404 (A): H 7.646 7.646 7.722 -0.076 RESID 405 (L): N 116.562 116.562 119.117 -2.555 RESID 405 (L): HA 3.914 3.914 3.805 0.109 RESID 405 (L): CA 56.776 56.776 58.064 -1.288 RESID 405 (L): CB 41.409 41.409 41.627 -0.218 RESID 405 (L): H 8.128 8.128 8.267 -0.139 RESID 406 (R): N 118.370 118.370 118.564 -0.194 RESID 406 (R): HA 3.884 3.884 4.066 -0.182 RESID 406 (R): CA 59.766 59.766 58.815 0.951 RESID 406 (R): CB 29.391 29.391 29.451 -0.059 RESID 406 (R): H 8.036 8.036 7.992 0.044 RESID 407 (R): N 120.166 120.166 120.218 -0.052 RESID 407 (R): HA 4.146 4.146 4.160 -0.014 RESID 407 (R): CA 59.735 59.735 58.762 0.973 RESID 407 (R): CB 29.985 29.985 29.866 0.119 RESID 407 (R): H 7.885 7.885 7.637 0.248 RESID 408 (I): N 110.667 110.667 113.336 -2.669 RESID 408 (I): HA 4.603 4.603 4.247 0.356 RESID 408 (I): CA 60.840 60.840 60.907 -0.067 RESID 408 (I): CB 36.543 36.543 37.855 -1.312 RESID 408 (I): H 7.353 7.353 7.377 -0.024 RESID 409 (Q): N 113.809 113.809 116.372 -2.563 RESID 409 (Q): HA 4.012 4.012 4.015 -0.003 RESID 409 (Q): CA 56.594 56.594 57.245 -0.651 RESID 409 (Q): CB 24.903 24.903 26.013 -1.110 RESID 409 (Q): H 7.744 7.744 7.669 0.075 RESID 410 (R): N 117.456 117.456 117.969 -0.513 RESID 410 (R): HA 5.081 5.081 4.596 0.485 RESID 410 (R): CA 51.126 51.126 53.373 -2.247 RESID 410 (R): CB 26.929 26.929 29.903 -2.974 RESID 410 (R): H 8.083 8.083 8.315 -0.232 RESID 411 (A): N 123.150 123.150 123.384 -0.234 RESID 411 (A): HA 3.930 3.930 3.950 -0.020 RESID 411 (A): CA 54.428 54.428 54.813 -0.385 RESID 411 (A): CB 18.007 18.007 18.578 -0.571 RESID 411 (A): H 8.132 8.132 8.354 -0.222 RESID 412 (D): N 116.480 116.480 119.195 -2.715 RESID 412 (D): HA 4.310 4.310 4.304 0.006 RESID 412 (D): CA 55.810 55.810 58.710 -2.900 RESID 412 (D): CB 38.466 38.466 40.472 -2.006 RESID 412 (D): H 8.995 8.995 8.411 0.584 RESID 413 (L): N 120.767 120.767 120.262 0.505 RESID 413 (L): HA 4.221 4.221 4.047 0.174 RESID 413 (L): CA 56.399 56.399 57.583 -1.184 RESID 413 (L): CB 41.702 41.702 42.058 -0.356 RESID 413 (L): H 7.520 7.520 7.702 -0.182 RESID 414 (V): N 117.918 117.918 119.543 -1.625 RESID 414 (V): HA 3.550 3.550 3.532 0.018 RESID 414 (V): CA 65.989 65.989 66.969 -0.980 RESID 414 (V): CB 31.317 31.317 31.066 0.251 RESID 414 (V): H 7.287 7.287 7.445 -0.158 RESID 415 (E): N 118.646 118.646 120.065 -1.419 RESID 415 (E): HA 4.020 4.020 3.900 0.120 RESID 415 (E): CA 58.907 58.907 59.827 -0.920 RESID 415 (E): CB 28.880 28.880 29.640 -0.760 RESID 415 (E): H 8.017 8.017 8.311 -0.294 RESID 416 (S): N 113.601 113.601 116.810 -3.209 RESID 416 (S): HA 4.313 4.313 4.144 0.169 RESID 416 (S): CA 60.967 60.967 61.854 -0.887 RESID 416 (S): CB 62.950 62.950 63.184 -0.234 RESID 416 (S): H 7.718 7.718 8.096 -0.378 RESID 417 (L): N 120.719 120.719 121.732 -1.013 RESID 417 (L): HA 4.249 4.249 3.977 0.272 RESID 417 (L): CA 56.530 56.530 57.656 -1.126 RESID 417 (L): CB 42.773 42.773 41.913 0.859 RESID 417 (L): H 7.866 7.866 8.341 -0.474 RESID 418 (C): N 115.958 115.958 117.353 -1.395 RESID 418 (C): HA 4.547 4.547 4.035 0.512 RESID 418 (C): CA 59.395 59.395 62.874 -3.479 RESID 418 (C): CB 27.706 27.706 27.667 0.039 RESID 418 (C): H 7.895 7.895 7.778 0.117 RESID 419 (S): N 116.649 116.649 116.377 0.272 RESID 419 (S): HA 4.468 4.468 4.189 0.279 RESID 419 (S): CA 58.500 58.500 61.413 -2.913 RESID 419 (S): CB 63.543 63.543 63.241 0.302 RESID 419 (S): H 7.874 7.874 8.116 -0.242 RESID 420 (E): N 122.588 122.588 118.836 3.752 RESID 420 (E): HA 4.398 4.398 4.231 0.167 RESID 420 (E): CA 56.280 56.280 57.168 -0.888 RESID 420 (E): CB 29.906 29.906 28.871 1.035 RESID 420 (E): H 8.455 8.455 8.314 0.141 RESID 421 (S): N 116.577 116.577 114.233 2.344 RESID 421 (S): HA 4.544 4.544 4.215 0.329 RESID 421 (S): CA 58.123 58.123 59.990 -1.867 RESID 421 (S): CB 63.468 63.468 63.689 -0.221 RESID 421 (S): H 8.347 8.347 7.657 0.690 RESID 422 (T): N 115.750 115.750 113.778 1.972 RESID 422 (T): HA 4.400 4.400 4.050 0.350 RESID 422 (T): CA 61.459 61.459 63.502 -2.043 RESID 422 (T): CB 69.302 69.302 68.335 0.967 RESID 422 (T): H 8.170 8.170 7.572 0.598 RESID 423 (A): N 126.283 126.283 123.686 2.597 RESID 423 (A): HA 4.430 4.430 4.229 0.201 RESID 423 (A): CA 52.251 52.251 53.119 -0.868 RESID 423 (A): CB 18.917 18.917 19.388 -0.471 RESID 423 (A): H 8.257 8.257 8.400 -0.143 RESID 424 (T): N 113.037 113.037 113.028 0.009 RESID 424 (T): HA 4.379 4.379 4.160 0.219 RESID 424 (T): CA 61.184 61.184 63.176 -1.992 RESID 424 (T): CB 69.503 69.503 68.009 1.494 RESID 424 (T): H 8.085 8.085 7.908 0.177 RESID 425 (S): N 119.377 119.377 121.388 -2.011 RESID 425 (S): CA 55.912 55.912 56.754 -0.842 RESID 425 (S): CB 63.141 63.141 63.581 -0.440 RESID 425 (S): H 8.236 8.236 8.402 -0.166 RESID 426 (P): HA 4.520 4.520 4.478 0.042 RESID 426 (P): CA 63.158 63.158 63.409 -0.251 RESID 426 (P): CB 31.588 31.588 31.988 -0.400 N HA C CA CB H RESID 336 (Y): 0.130 -0.032 ----- -0.172 0.059 -0.265 RESID 337 (S): -1.030 -0.195 ----- -0.896 -0.164 0.606 RESID 338 (S): -0.174 0.119 ----- -0.343 0.137 -0.060 RESID 339 (L): -0.246 ----- ----- 0.127 0.339 0.409 RESID 341 (P): ----- -0.180 ----- 0.152 -0.144 ----- RESID 342 (A): -3.308 0.069 ----- -0.389 -0.094 0.152 RESID 343 (K): -1.240 0.299 ----- -2.567 -0.801 -0.400 RESID 344 (R): 0.237 -0.386 ----- 0.692 -0.404 0.068 RESID 345 (E): -1.710 -0.071 ----- -0.503 -0.168 -0.391 RESID 346 (E): -0.150 -0.065 ----- -0.265 0.165 -0.445 RESID 347 (V): -0.112 -0.222 ----- 0.299 -0.170 0.047 RESID 348 (E): -2.669 -0.390 ----- -0.197 -0.487 0.033 RESID 349 (K): -3.208 -0.045 ----- -0.484 -0.157 -0.410 RESID 350 (L): 1.248 0.084 ----- -1.059 -0.003 -0.072 RESID 351 (L): 0.066 -0.348 ----- -0.867 -1.028 -0.285 RESID 352 (N): 4.543 0.025 ----- -0.633 2.177 -1.188 RESID 353 (G): 9.708 ----- ----- 0.225 ----- 0.359 RESID 354 (S): 2.415 -0.026 ----- 1.586 -1.153 1.006 RESID 355 (A): -1.785 0.393 ----- -0.741 -0.593 -0.106 RESID 356 (G): -0.855 ----- ----- 0.038 ----- -0.484 RESID 357 (D): -1.416 -0.036 ----- -1.280 0.431 0.161 RESID 358 (T): 5.083 -0.186 ----- 1.262 -0.974 0.517 RESID 359 (W): -3.443 -0.384 ----- 0.642 -1.390 0.557 RESID 360 (R): 2.654 -0.319 ----- -0.345 -0.252 -0.896 RESID 361 (H): 1.788 0.143 ----- -2.282 -0.161 -0.347 RESID 362 (L): 0.184 0.003 ----- -0.921 -0.081 0.182 RESID 363 (A): -1.547 -0.100 ----- -0.131 0.310 0.025 RESID 364 (G): -3.255 ----- ----- -0.552 ----- -0.534 RESID 365 (E): 2.173 0.052 ----- -0.223 -0.059 -0.033 RESID 366 (L): -0.141 0.084 ----- -1.239 -1.192 -0.511 RESID 367 (G): -0.443 ----- ----- -0.014 ----- 0.160 RESID 368 (Y): -0.523 0.190 ----- -0.510 -0.646 -0.150 RESID 369 (Q): -0.624 ----- ----- -1.612 -0.871 1.215 RESID 370 (P): ----- -0.144 ----- 0.866 -0.182 ----- RESID 371 (E): -1.135 0.053 ----- 0.072 -1.106 0.607 RESID 372 (H): 1.709 0.252 ----- -0.166 1.807 -0.049 RESID 373 (I): -1.056 -0.063 ----- -0.063 -0.119 0.302 RESID 374 (D): -1.816 -0.004 ----- -0.216 0.232 0.189 RESID 375 (S): 0.325 0.039 ----- 0.341 -0.765 0.348 RESID 376 (F): 0.461 0.168 ----- -0.752 -0.142 0.367 RESID 377 (T): -1.566 -0.227 ----- 0.661 0.649 -0.493 RESID 378 (H): -2.618 0.173 ----- -2.533 -1.200 -0.315 RESID 379 (E): 2.180 -0.255 ----- 0.038 -2.347 -0.300 RESID 380 (A): -1.591 -0.175 ----- 0.615 -1.139 0.150 RESID 381 (C): -4.429 ----- ----- -0.437 -1.409 0.092 RESID 382 (P): ----- -0.592 ----- 0.734 -0.983 ----- RESID 383 (V): -3.986 0.171 ----- 0.057 -0.945 0.593 RESID 384 (R): 1.245 -0.112 ----- -0.529 0.612 -0.593 RESID 385 (A): -0.995 -0.063 ----- -0.456 -0.306 -0.098 RESID 386 (L): 1.134 0.339 ----- -0.196 -0.216 0.154 RESID 387 (L): -0.800 0.360 ----- -0.361 -0.814 0.045 RESID 388 (A): -0.258 0.169 ----- -0.525 -0.516 0.144 RESID 389 (S): -1.771 0.070 ----- -0.558 -0.758 -0.369 RESID 390 (W): 0.131 -0.246 ----- 0.154 -1.436 0.320 RESID 391 (A): -5.495 -0.351 ----- -1.108 0.790 0.313 RESID 392 (T): -5.420 0.102 ----- -1.507 0.336 -0.350 RESID 393 (Q): 1.839 -0.239 ----- 0.890 -2.094 0.246 RESID 394 (D): -1.314 -0.013 ----- -0.528 -0.392 -0.126 RESID 395 (S): -5.671 -0.064 ----- -3.175 -0.384 -0.598 RESID 396 (A): 3.483 1.861 ----- 1.150 -1.401 -0.106 RESID 397 (T): 3.046 0.289 ----- -2.665 0.446 0.394 RESID 398 (L): -2.129 0.299 ----- -0.562 -1.058 0.007 RESID 399 (D): -1.860 0.087 ----- -0.351 -0.013 0.190 RESID 400 (A): 0.300 0.045 ----- -0.380 -0.459 0.238 RESID 401 (L): 1.391 -0.087 ----- -0.366 -1.254 -0.043 RESID 402 (L): -1.253 0.016 ----- -0.308 -1.149 0.169 RESID 403 (A): -1.117 0.096 ----- -0.345 -0.464 -0.089 RESID 404 (A): -0.087 -0.130 ----- 0.299 -0.208 -0.076 RESID 405 (L): -2.555 0.109 ----- -1.288 -0.218 -0.139 RESID 406 (R): -0.194 -0.182 ----- 0.951 -0.059 0.044 RESID 407 (R): -0.052 -0.014 ----- 0.973 0.119 0.248 RESID 408 (I): -2.669 0.356 ----- -0.067 -1.312 -0.024 RESID 409 (Q): -2.563 -0.003 ----- -0.651 -1.110 0.075 RESID 410 (R): -0.513 0.485 ----- -2.247 -2.974 -0.232 RESID 411 (A): -0.234 -0.020 ----- -0.385 -0.571 -0.222 RESID 412 (D): -2.715 0.006 ----- -2.900 -2.006 0.584 RESID 413 (L): 0.505 0.174 ----- -1.184 -0.356 -0.182 RESID 414 (V): -1.625 0.018 ----- -0.980 0.251 -0.158 RESID 415 (E): -1.419 0.120 ----- -0.920 -0.760 -0.294 RESID 416 (S): -3.209 0.169 ----- -0.887 -0.234 -0.378 RESID 417 (L): -1.013 0.272 ----- -1.126 0.859 -0.474 RESID 418 (C): -1.395 0.512 ----- -3.479 0.039 0.117 RESID 419 (S): 0.272 0.279 ----- -2.913 0.302 -0.242 RESID 420 (E): 3.752 0.167 ----- -0.888 1.035 0.141 RESID 421 (S): 2.344 0.329 ----- -1.867 -0.221 0.690 RESID 422 (T): 1.972 0.350 ----- -2.043 0.967 0.598 RESID 423 (A): 2.597 0.201 ----- -0.868 -0.471 -0.143 RESID 424 (T): 0.009 0.219 ----- -1.992 1.494 0.177 RESID 425 (S): -2.011 ----- ----- -0.842 -0.440 -0.166 RESID 426 (P): ----- 0.042 ----- -0.251 -0.400 ----- DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 87 Average Difference: 0.444 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 85 Average Difference: -0.054 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 91 Average Difference: 0.559 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 87 Average Difference: 0.372 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 87 Average Difference: 0.002 +/- 0.392 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 121.576 -0.956 RESID 335 (L): HA 4.287 4.287 4.294 -0.007 RESID 335 (L): CA 55.162 55.162 55.631 -0.469 RESID 335 (L): CB 41.170 41.170 42.361 -1.191 RESID 335 (L): H 8.199 8.199 8.377 -0.177 RESID 336 (Y): N 126.786 126.786 127.116 -0.330 RESID 336 (Y): HA 4.089 4.089 4.069 0.020 RESID 336 (Y): CA 61.763 61.763 61.846 -0.083 RESID 336 (Y): CB 38.965 38.965 38.820 0.145 RESID 336 (Y): H 8.905 8.905 9.359 -0.454 RESID 337 (S): N 111.277 111.277 111.919 -0.642 RESID 337 (S): HA 4.027 4.027 4.149 -0.122 RESID 337 (S): CA 59.545 59.545 60.301 -0.756 RESID 337 (S): CB 62.530 62.530 62.590 -0.060 RESID 337 (S): H 9.291 9.291 8.587 0.704 RESID 338 (S): N 115.966 115.966 115.894 0.072 RESID 338 (S): HA 4.511 4.511 4.400 0.111 RESID 338 (S): CA 58.349 58.349 58.676 -0.327 RESID 338 (S): CB 63.785 63.785 63.697 0.088 RESID 338 (S): H 7.519 7.519 7.569 -0.050 RESID 339 (L): N 124.049 124.049 123.688 0.361 RESID 339 (L): CA 53.084 53.084 53.656 -0.572 RESID 339 (L): CB 41.356 41.356 41.058 0.298 RESID 339 (L): H 7.593 7.593 7.168 0.425 RESID 341 (P): HA 4.033 4.033 4.137 -0.104 RESID 341 (P): CA 65.596 65.596 65.281 0.314 RESID 341 (P): CB 31.370 31.370 31.484 -0.114 RESID 342 (A): N 117.577 117.577 120.442 -2.865 RESID 342 (A): HA 4.194 4.194 4.064 0.130 RESID 342 (A): CA 54.703 54.703 54.935 -0.232 RESID 342 (A): CB 18.052 18.052 18.212 -0.160 RESID 342 (A): H 8.656 8.656 8.464 0.192 RESID 343 (K): N 117.177 117.177 118.042 -0.865 RESID 343 (K): HA 4.341 4.341 4.064 0.277 RESID 343 (K): CA 56.547 56.547 59.009 -2.462 RESID 343 (K): CB 31.345 31.345 32.240 -0.895 RESID 343 (K): H 7.273 7.273 7.601 -0.328 RESID 344 (R): N 118.906 118.906 118.899 0.007 RESID 344 (R): HA 3.870 3.870 4.308 -0.438 RESID 344 (R): CA 59.977 59.977 59.332 0.645 RESID 344 (R): CB 29.711 29.711 30.210 -0.499 RESID 344 (R): H 7.583 7.583 7.580 0.003 RESID 345 (E): N 117.580 117.580 119.021 -1.441 RESID 345 (E): HA 3.956 3.956 4.078 -0.122 RESID 345 (E): CA 59.016 59.016 59.675 -0.659 RESID 345 (E): CB 29.000 29.000 29.198 -0.198 RESID 345 (E): H 8.221 8.221 8.521 -0.300 RESID 346 (E): N 119.310 119.310 119.181 0.129 RESID 346 (E): HA 4.039 4.039 4.096 -0.057 RESID 346 (E): CA 59.074 59.074 59.288 -0.214 RESID 346 (E): CB 29.385 29.385 29.186 0.199 RESID 346 (E): H 7.372 7.372 7.735 -0.363 RESID 347 (V): N 119.380 119.380 119.402 -0.022 RESID 347 (V): HA 3.503 3.503 3.718 -0.215 RESID 347 (V): CA 66.670 66.670 66.408 0.262 RESID 347 (V): CB 31.000 31.000 31.010 -0.010 RESID 347 (V): H 7.974 7.974 7.632 0.342 RESID 348 (E): N 116.894 116.894 119.937 -3.043 RESID 348 (E): HA 3.565 3.565 3.946 -0.381 RESID 348 (E): CA 59.438 59.438 59.673 -0.235 RESID 348 (E): CB 28.833 28.833 29.264 -0.431 RESID 348 (E): H 8.054 8.054 7.855 0.199 RESID 349 (K): N 116.820 116.820 119.079 -2.259 RESID 349 (K): HA 4.032 4.032 4.084 -0.052 RESID 349 (K): CA 58.827 58.827 58.394 0.433 RESID 349 (K): CB 32.188 32.188 32.163 0.025 RESID 349 (K): H 7.818 7.818 8.036 -0.218 RESID 350 (L): N 119.412 119.412 118.616 0.796 RESID 350 (L): HA 4.214 4.214 4.110 0.104 RESID 350 (L): CA 56.421 56.421 57.735 -1.314 RESID 350 (L): CB 42.000 42.000 42.379 -0.379 RESID 350 (L): H 7.922 7.922 7.677 0.245 RESID 351 (L): N 117.000 117.000 116.845 0.155 RESID 351 (L): HA 4.322 4.322 4.204 0.118 RESID 351 (L): CA 54.455 54.455 56.170 -1.716 RESID 351 (L): CB 42.453 42.453 41.520 0.933 RESID 351 (L): H 7.519 7.519 7.792 -0.273 RESID 352 (N): N 122.679 122.679 116.760 5.919 RESID 352 (N): HA 4.640 4.640 4.511 0.129 RESID 352 (N): CA 54.573 54.573 55.057 -0.484 RESID 352 (N): CB 41.100 41.100 38.760 2.340 RESID 352 (N): H 7.237 7.237 7.914 -0.677 RESID 353 (G): N 115.977 115.977 106.691 9.286 RESID 353 (G): CA 45.340 45.340 45.345 -0.005 RESID 353 (G): H 8.638 8.638 7.713 0.925 RESID 354 (S): N 117.878 117.878 118.267 -0.389 RESID 354 (S): HA 4.640 4.640 4.310 0.330 RESID 354 (S): CA 58.437 58.437 60.323 -1.886 RESID 354 (S): CB 64.586 64.586 63.887 0.699 RESID 354 (S): H 8.800 8.800 8.118 0.682 RESID 355 (A): N 122.760 122.760 122.290 0.470 RESID 355 (A): HA 4.551 4.551 4.668 -0.117 RESID 355 (A): CA 52.133 52.133 52.036 0.097 RESID 355 (A): CB 17.908 17.908 19.257 -1.349 RESID 355 (A): H 8.404 8.404 7.541 0.863 RESID 356 (G): N 107.748 107.748 108.530 -0.782 RESID 356 (G): CA 45.200 45.200 46.332 -1.132 RESID 356 (G): H 8.379 8.379 8.796 -0.417 RESID 357 (D): N 117.021 117.021 117.595 -0.574 RESID 357 (D): HA 4.545 4.545 4.700 -0.155 RESID 357 (D): CA 53.839 53.839 54.891 -1.052 RESID 357 (D): CB 40.902 40.902 41.852 -0.950 RESID 357 (D): H 8.260 8.260 7.933 0.327 RESID 358 (T): N 118.470 118.470 113.900 4.570 RESID 358 (T): HA 3.796 3.796 4.072 -0.276 RESID 358 (T): CA 67.200 67.200 65.920 1.280 RESID 358 (T): CB 67.500 67.500 68.593 -1.093 RESID 358 (T): H 8.130 8.130 7.775 0.355 RESID 359 (W): N 118.128 118.128 121.627 -3.499 RESID 359 (W): HA 3.965 3.965 4.248 -0.283 RESID 359 (W): CA 59.400 59.400 59.254 0.146 RESID 359 (W): CB 26.700 26.700 27.880 -1.180 RESID 359 (W): H 8.612 8.612 8.239 0.373 RESID 360 (R): N 122.540 122.540 119.825 2.715 RESID 360 (R): HA 3.013 3.013 3.356 -0.343 RESID 360 (R): CA 58.952 58.952 59.290 -0.338 RESID 360 (R): CB 28.955 28.955 29.217 -0.262 RESID 360 (R): H 6.248 6.248 7.058 -0.810 RESID 361 (H): N 120.330 120.330 118.831 1.499 RESID 361 (H): HA 4.390 4.390 4.250 0.140 RESID 361 (H): CA 57.400 57.400 59.365 -1.965 RESID 361 (H): CB 29.820 29.820 29.931 -0.111 RESID 361 (H): H 7.262 7.262 7.561 -0.299 RESID 362 (L): N 120.602 120.602 120.454 0.148 RESID 362 (L): HA 3.818 3.818 3.830 -0.012 RESID 362 (L): CA 57.317 57.317 58.246 -0.929 RESID 362 (L): CB 41.430 41.430 41.542 -0.112 RESID 362 (L): H 8.428 8.428 8.470 -0.042 RESID 363 (A): N 119.079 119.079 120.684 -1.605 RESID 363 (A): HA 3.858 3.858 4.074 -0.216 RESID 363 (A): CA 55.239 55.239 55.443 -0.204 RESID 363 (A): CB 18.300 18.300 18.035 0.265 RESID 363 (A): H 8.458 8.458 8.506 -0.048 RESID 364 (G): N 103.410 103.410 106.856 -3.446 RESID 364 (G): CA 46.610 46.610 47.094 -0.484 RESID 364 (G): H 7.645 7.645 8.053 -0.408 RESID 365 (E): N 122.343 122.343 121.528 0.815 RESID 365 (E): HA 4.324 4.324 4.266 0.058 RESID 365 (E): CA 57.269 57.269 57.841 -0.572 RESID 365 (E): CB 29.341 29.341 29.429 -0.088 RESID 365 (E): H 7.781 7.781 7.910 -0.129 RESID 366 (L): N 117.720 117.720 117.855 -0.135 RESID 366 (L): HA 4.386 4.386 4.217 0.169 RESID 366 (L): CA 54.200 54.200 55.702 -1.502 RESID 366 (L): CB 41.000 41.000 42.140 -1.140 RESID 366 (L): H 7.866 7.866 8.367 -0.501 RESID 367 (G): N 105.723 105.723 106.455 -0.732 RESID 367 (G): CA 45.093 45.093 45.561 -0.468 RESID 367 (G): H 7.654 7.654 7.415 0.239 RESID 368 (Y): N 119.660 119.660 120.257 -0.597 RESID 368 (Y): HA 4.503 4.503 4.360 0.143 RESID 368 (Y): CA 59.116 59.116 60.101 -0.985 RESID 368 (Y): CB 38.346 38.346 38.944 -0.598 RESID 368 (Y): H 7.992 7.992 7.956 0.036 RESID 369 (Q): N 123.038 123.038 125.302 -2.264 RESID 369 (Q): CA 53.635 53.635 55.373 -1.738 RESID 369 (Q): CB 27.487 27.487 28.798 -1.311 RESID 369 (Q): H 9.687 9.687 8.981 0.706 RESID 370 (P): HA 4.122 4.122 4.253 -0.131 RESID 370 (P): CA 66.461 66.461 65.546 0.915 RESID 370 (P): CB 31.693 31.693 31.858 -0.165 RESID 371 (E): N 116.210 116.210 116.960 -0.750 RESID 371 (E): HA 4.175 4.175 4.045 0.130 RESID 371 (E): CA 58.905 58.905 58.917 -0.012 RESID 371 (E): CB 28.059 28.059 28.327 -0.268 RESID 371 (E): H 9.512 9.512 8.979 0.533 RESID 372 (H): N 120.015 120.015 119.326 0.689 RESID 372 (H): HA 4.541 4.541 4.163 0.378 RESID 372 (H): CA 57.164 57.164 58.608 -1.444 RESID 372 (H): CB 32.172 32.172 29.848 2.324 RESID 372 (H): H 7.544 7.544 7.628 -0.084 RESID 373 (I): N 120.084 120.084 121.066 -0.982 RESID 373 (I): HA 3.799 3.799 3.905 -0.106 RESID 373 (I): CA 65.618 65.618 65.749 -0.131 RESID 373 (I): CB 37.723 37.723 37.721 0.001 RESID 373 (I): H 7.991 7.991 7.505 0.486 RESID 374 (D): N 117.700 117.700 119.982 -2.282 RESID 374 (D): HA 4.581 4.581 4.454 0.127 RESID 374 (D): CA 56.877 56.877 57.179 -0.302 RESID 374 (D): CB 40.500 40.500 40.134 0.366 RESID 374 (D): H 8.123 8.123 7.836 0.287 RESID 375 (S): N 115.183 115.183 115.122 0.061 RESID 375 (S): HA 4.271 4.271 4.175 0.096 RESID 375 (S): CA 61.109 61.109 61.088 0.021 RESID 375 (S): CB 62.318 62.318 63.179 -0.861 RESID 375 (S): H 7.578 7.578 7.421 0.157 RESID 376 (F): N 120.100 120.100 121.084 -0.984 RESID 376 (F): HA 4.553 4.553 4.259 0.294 RESID 376 (F): CA 58.171 58.171 59.039 -0.868 RESID 376 (F): CB 38.166 38.166 38.337 -0.171 RESID 376 (F): H 7.789 7.789 8.086 -0.297 RESID 377 (T): N 110.223 110.223 112.291 -2.068 RESID 377 (T): HA 3.927 3.927 4.129 -0.202 RESID 377 (T): CA 65.098 65.098 63.409 1.689 RESID 377 (T): CB 69.327 69.327 68.436 0.891 RESID 377 (T): H 7.729 7.729 7.991 -0.262 RESID 378 (H): N 116.200 116.200 119.705 -3.505 RESID 378 (H): HA 4.674 4.674 4.443 0.231 RESID 378 (H): CA 55.407 55.407 58.608 -3.201 RESID 378 (H): CB 28.915 28.915 30.330 -1.415 RESID 378 (H): H 7.560 7.560 7.409 0.151 RESID 379 (E): N 119.598 119.598 117.605 1.993 RESID 379 (E): HA 4.232 4.232 4.519 -0.287 RESID 379 (E): CA 54.968 54.968 55.231 -0.263 RESID 379 (E): CB 29.600 29.600 31.803 -2.203 RESID 379 (E): H 7.239 7.239 7.511 -0.272 RESID 380 (A): N 123.263 123.263 123.968 -0.705 RESID 380 (A): HA 4.050 4.050 4.260 -0.210 RESID 380 (A): CA 54.353 54.353 53.549 0.804 RESID 380 (A): CB 17.785 17.785 18.872 -1.087 RESID 380 (A): H 8.615 8.615 8.433 0.182 RESID 381 (C): N 114.630 114.630 117.715 -3.085 RESID 381 (C): CA 55.050 55.050 55.556 -0.506 RESID 381 (C): CB 26.522 26.522 27.955 -1.433 RESID 381 (C): H 7.984 7.984 7.906 0.078 RESID 382 (P): HA 3.550 3.550 4.132 -0.582 RESID 382 (P): CA 65.600 65.600 64.850 0.750 RESID 382 (P): CB 30.200 30.200 31.090 -0.890 RESID 383 (V): N 114.730 114.730 118.927 -4.197 RESID 383 (V): HA 3.498 3.498 3.462 0.036 RESID 383 (V): CA 65.300 65.300 65.414 -0.114 RESID 383 (V): CB 30.500 30.500 31.528 -1.028 RESID 383 (V): H 8.277 8.277 7.795 0.482 RESID 384 (R): N 120.648 120.648 119.566 1.082 RESID 384 (R): HA 3.848 3.848 3.984 -0.136 RESID 384 (R): CA 58.860 58.860 59.381 -0.521 RESID 384 (R): CB 29.954 29.954 29.396 0.558 RESID 384 (R): H 7.175 7.175 7.802 -0.627 RESID 385 (A): N 121.939 121.939 123.010 -1.071 RESID 385 (A): HA 4.080 4.080 4.154 -0.074 RESID 385 (A): CA 54.156 54.156 54.747 -0.591 RESID 385 (A): CB 17.991 17.991 18.288 -0.297 RESID 385 (A): H 7.261 7.261 7.420 -0.159 RESID 386 (L): N 120.970 120.970 119.948 1.022 RESID 386 (L): HA 2.927 2.927 3.117 -0.190 RESID 386 (L): CA 57.093 57.093 57.438 -0.345 RESID 386 (L): CB 41.070 41.070 41.462 -0.392 RESID 386 (L): H 8.089 8.089 8.060 0.029 RESID 387 (L): N 117.580 117.580 118.237 -0.657 RESID 387 (L): HA 4.109 4.109 3.827 0.282 RESID 387 (L): CA 57.554 57.554 57.949 -0.395 RESID 387 (L): CB 40.516 40.516 41.342 -0.826 RESID 387 (L): H 8.125 8.125 8.190 -0.065 RESID 388 (A): N 120.669 120.669 121.323 -0.654 RESID 388 (A): HA 4.195 4.195 3.998 0.197 RESID 388 (A): CA 54.459 54.459 55.213 -0.754 RESID 388 (A): CB 17.646 17.646 18.066 -0.420 RESID 388 (A): H 8.091 8.091 8.059 0.032 RESID 389 (S): N 112.108 112.108 113.005 -0.897 RESID 389 (S): HA 4.447 4.447 4.410 0.037 RESID 389 (S): CA 60.185 60.185 60.382 -0.197 RESID 389 (S): CB 62.911 62.911 63.575 -0.664 RESID 389 (S): H 7.499 7.499 7.979 -0.480 RESID 390 (W): N 125.617 125.617 123.746 1.871 RESID 390 (W): HA 4.368 4.368 4.658 -0.290 RESID 390 (W): CA 61.155 61.155 60.548 0.606 RESID 390 (W): CB 27.869 27.869 29.592 -1.723 RESID 390 (W): H 9.069 9.069 8.304 0.765 RESID 391 (A): N 114.620 114.620 121.033 -6.413 RESID 391 (A): HA 3.702 3.702 4.079 -0.377 RESID 391 (A): CA 53.000 53.000 54.680 -1.680 RESID 391 (A): CB 18.826 18.826 18.567 0.259 RESID 391 (A): H 8.398 8.398 8.247 0.151 RESID 392 (T): N 106.581 106.581 109.615 -3.034 RESID 392 (T): HA 4.263 4.263 4.094 0.169 RESID 392 (T): CA 62.419 62.419 63.516 -1.097 RESID 392 (T): CB 69.357 69.357 68.330 1.027 RESID 392 (T): H 7.312 7.312 7.762 -0.450 RESID 393 (Q): N 121.010 121.010 120.271 0.739 RESID 393 (Q): HA 4.364 4.364 4.599 -0.235 RESID 393 (Q): CA 55.177 55.177 54.396 0.781 RESID 393 (Q): CB 29.473 29.473 31.830 -2.357 RESID 393 (Q): H 7.731 7.731 7.622 0.109 RESID 394 (D): N 121.350 121.350 122.579 -1.229 RESID 394 (D): HA 4.307 4.307 4.341 -0.034 RESID 394 (D): CA 55.700 55.700 56.161 -0.461 RESID 394 (D): CB 40.139 40.139 40.436 -0.297 RESID 394 (D): H 8.630 8.630 8.691 -0.061 RESID 395 (S): N 108.736 108.736 114.516 -5.780 RESID 395 (S): HA 4.133 4.133 4.145 -0.012 RESID 395 (S): CA 56.721 56.721 59.777 -3.056 RESID 395 (S): CB 62.513 62.513 62.879 -0.366 RESID 395 (S): H 7.512 7.512 8.045 -0.533 RESID 396 (A): N 127.664 127.664 124.450 3.214 RESID 396 (A): HA 4.014 4.014 2.005 2.009 RESID 396 (A): CA 51.709 51.709 50.610 1.099 RESID 396 (A): CB 15.916 15.916 17.237 -1.321 RESID 396 (A): H 7.138 7.138 7.163 -0.025 RESID 397 (T): N 115.030 115.030 111.865 3.165 RESID 397 (T): HA 4.734 4.734 4.379 0.355 RESID 397 (T): CA 59.224 59.224 61.974 -2.750 RESID 397 (T): CB 70.910 70.910 70.246 0.664 RESID 397 (T): H 7.861 7.861 7.469 0.392 RESID 398 (L): N 122.203 122.203 124.343 -2.140 RESID 398 (L): HA 4.413 4.413 4.112 0.301 RESID 398 (L): CA 58.124 58.124 58.423 -0.299 RESID 398 (L): CB 40.883 40.883 41.819 -0.936 RESID 398 (L): H 8.872 8.872 9.080 -0.208 RESID 399 (D): N 116.966 116.966 119.149 -2.183 RESID 399 (D): HA 4.391 4.391 4.295 0.096 RESID 399 (D): CA 57.532 57.532 57.950 -0.418 RESID 399 (D): CB 40.474 40.474 40.433 0.041 RESID 399 (D): H 8.698 8.698 8.523 0.175 RESID 400 (A): N 123.237 123.237 122.937 0.300 RESID 400 (A): HA 4.318 4.318 4.265 0.053 RESID 400 (A): CA 54.662 54.662 55.097 -0.435 RESID 400 (A): CB 18.172 18.172 18.621 -0.449 RESID 400 (A): H 8.261 8.261 7.829 0.432 RESID 401 (L): N 121.846 121.846 120.475 1.371 RESID 401 (L): HA 3.849 3.849 4.010 -0.161 RESID 401 (L): CA 57.556 57.556 58.105 -0.549 RESID 401 (L): CB 40.962 40.962 41.555 -0.593 RESID 401 (L): H 8.061 8.061 8.125 -0.064 RESID 402 (L): N 117.731 117.731 118.901 -1.170 RESID 402 (L): HA 3.899 3.899 3.873 0.026 RESID 402 (L): CA 57.721 57.721 58.171 -0.450 RESID 402 (L): CB 40.318 40.318 41.339 -1.021 RESID 402 (L): H 8.725 8.725 8.658 0.067 RESID 403 (A): N 120.019 120.019 121.231 -1.212 RESID 403 (A): HA 4.053 4.053 3.935 0.118 RESID 403 (A): CA 54.783 54.783 55.161 -0.378 RESID 403 (A): CB 17.572 17.572 17.969 -0.397 RESID 403 (A): H 8.141 8.141 8.061 0.080 RESID 404 (A): N 121.270 121.270 121.799 -0.529 RESID 404 (A): HA 3.890 3.890 3.981 -0.091 RESID 404 (A): CA 54.978 54.978 54.873 0.105 RESID 404 (A): CB 18.378 18.378 18.486 -0.108 RESID 404 (A): H 7.646 7.646 7.983 -0.337 RESID 405 (L): N 116.562 116.562 118.781 -2.219 RESID 405 (L): HA 3.914 3.914 3.795 0.119 RESID 405 (L): CA 56.776 56.776 57.977 -1.201 RESID 405 (L): CB 41.409 41.409 41.572 -0.163 RESID 405 (L): H 8.128 8.128 8.292 -0.164 RESID 406 (R): N 118.370 118.370 118.294 0.076 RESID 406 (R): HA 3.884 3.884 4.033 -0.149 RESID 406 (R): CA 59.766 59.766 59.241 0.525 RESID 406 (R): CB 29.391 29.391 29.757 -0.366 RESID 406 (R): H 8.036 8.036 8.307 -0.271 RESID 407 (R): N 120.166 120.166 119.997 0.169 RESID 407 (R): HA 4.146 4.146 4.179 -0.033 RESID 407 (R): CA 59.735 59.735 58.711 1.024 RESID 407 (R): CB 29.985 29.985 30.016 -0.031 RESID 407 (R): H 7.885 7.885 7.988 -0.103 RESID 408 (I): N 110.667 110.667 112.857 -2.190 RESID 408 (I): HA 4.603 4.603 4.318 0.285 RESID 408 (I): CA 60.840 60.840 60.843 -0.002 RESID 408 (I): CB 36.543 36.543 37.797 -1.254 RESID 408 (I): H 7.353 7.353 7.424 -0.071 RESID 409 (Q): N 113.809 113.809 116.324 -2.515 RESID 409 (Q): HA 4.012 4.012 4.010 0.002 RESID 409 (Q): CA 56.594 56.594 57.385 -0.791 RESID 409 (Q): CB 24.903 24.903 26.195 -1.292 RESID 409 (Q): H 7.744 7.744 7.586 0.158 RESID 410 (R): N 117.456 117.456 117.941 -0.485 RESID 410 (R): HA 5.081 5.081 4.582 0.499 RESID 410 (R): CA 51.126 51.126 53.219 -2.093 RESID 410 (R): CB 26.929 26.929 29.735 -2.806 RESID 410 (R): H 8.083 8.083 8.312 -0.229 RESID 411 (A): N 123.150 123.150 123.075 0.075 RESID 411 (A): HA 3.930 3.930 3.952 -0.022 RESID 411 (A): CA 54.428 54.428 54.974 -0.546 RESID 411 (A): CB 18.007 18.007 18.596 -0.589 RESID 411 (A): H 8.132 8.132 8.362 -0.230 RESID 412 (D): N 116.480 116.480 118.923 -2.443 RESID 412 (D): HA 4.310 4.310 4.321 -0.011 RESID 412 (D): CA 55.810 55.810 58.710 -2.900 RESID 412 (D): CB 38.466 38.466 40.549 -2.083 RESID 412 (D): H 8.995 8.995 8.468 0.527 RESID 413 (L): N 120.767 120.767 120.534 0.233 RESID 413 (L): HA 4.221 4.221 4.040 0.181 RESID 413 (L): CA 56.399 56.399 57.598 -1.199 RESID 413 (L): CB 41.702 41.702 42.062 -0.360 RESID 413 (L): H 7.520 7.520 7.609 -0.089 RESID 414 (V): N 117.918 117.918 119.524 -1.606 RESID 414 (V): HA 3.550 3.550 3.541 0.009 RESID 414 (V): CA 65.989 65.989 66.799 -0.810 RESID 414 (V): CB 31.317 31.317 30.902 0.415 RESID 414 (V): H 7.287 7.287 7.633 -0.346 RESID 415 (E): N 118.646 118.646 120.233 -1.587 RESID 415 (E): HA 4.020 4.020 4.070 -0.050 RESID 415 (E): CA 58.907 58.907 59.526 -0.619 RESID 415 (E): CB 28.880 28.880 29.462 -0.582 RESID 415 (E): H 8.017 8.017 8.203 -0.186 RESID 416 (S): N 113.601 113.601 116.808 -3.207 RESID 416 (S): HA 4.313 4.313 4.166 0.147 RESID 416 (S): CA 60.967 60.967 61.753 -0.786 RESID 416 (S): CB 62.950 62.950 63.072 -0.122 RESID 416 (S): H 7.718 7.718 8.187 -0.469 RESID 417 (L): N 120.719 120.719 120.928 -0.209 RESID 417 (L): HA 4.249 4.249 4.065 0.184 RESID 417 (L): CA 56.530 56.530 57.926 -1.396 RESID 417 (L): CB 42.773 42.773 41.809 0.964 RESID 417 (L): H 7.866 7.866 8.383 -0.517 RESID 418 (C): N 115.958 115.958 116.130 -0.172 RESID 418 (C): HA 4.547 4.547 4.365 0.182 RESID 418 (C): CA 59.395 59.395 60.739 -1.344 RESID 418 (C): CB 27.706 27.706 28.179 -0.473 RESID 418 (C): H 7.895 7.895 7.616 0.279 RESID 419 (S): N 116.649 116.649 117.847 -1.198 RESID 419 (S): HA 4.468 4.468 4.232 0.236 RESID 419 (S): CA 58.500 58.500 61.127 -2.627 RESID 419 (S): CB 63.543 63.543 63.190 0.353 RESID 419 (S): H 7.874 7.874 8.345 -0.471 RESID 420 (E): N 122.588 122.588 118.152 4.436 RESID 420 (E): HA 4.398 4.398 4.327 0.071 RESID 420 (E): CA 56.280 56.280 57.074 -0.794 RESID 420 (E): CB 29.906 29.906 29.454 0.452 RESID 420 (E): H 8.455 8.455 8.038 0.417 RESID 421 (S): N 116.577 116.577 114.751 1.826 RESID 421 (S): HA 4.544 4.544 4.320 0.224 RESID 421 (S): CA 58.123 58.123 60.041 -1.918 RESID 421 (S): CB 63.468 63.468 63.782 -0.315 RESID 421 (S): H 8.347 8.347 7.576 0.771 RESID 422 (T): N 115.750 115.750 116.434 -0.684 RESID 422 (T): HA 4.400 4.400 3.936 0.464 RESID 422 (T): CA 61.459 61.459 63.260 -1.801 RESID 422 (T): CB 69.302 69.302 68.547 0.755 RESID 422 (T): H 8.170 8.170 8.261 -0.091 RESID 423 (A): N 126.283 126.283 125.039 1.244 RESID 423 (A): HA 4.430 4.430 4.399 0.031 RESID 423 (A): CA 52.251 52.251 52.520 -0.269 RESID 423 (A): CB 18.917 18.917 19.291 -0.374 RESID 423 (A): H 8.257 8.257 8.245 0.012 RESID 424 (T): N 113.037 113.037 113.656 -0.619 RESID 424 (T): HA 4.379 4.379 4.380 -0.001 RESID 424 (T): CA 61.184 61.184 61.524 -0.340 RESID 424 (T): CB 69.503 69.503 70.158 -0.655 RESID 424 (T): H 8.085 8.085 7.979 0.106 RESID 425 (S): N 119.377 119.377 118.127 1.250 RESID 425 (S): CA 55.912 55.912 56.429 -0.517 RESID 425 (S): CB 63.141 63.141 63.243 -0.102 RESID 425 (S): H 8.236 8.236 8.389 -0.153 RESID 426 (P): HA 4.520 4.520 4.440 0.080 RESID 426 (P): CA 63.158 63.158 63.014 0.144 RESID 426 (P): CB 31.588 31.588 32.026 -0.438 N HA C CA CB H RESID 336 (Y): -0.330 0.020 ----- -0.083 0.145 -0.454 RESID 337 (S): -0.642 -0.122 ----- -0.756 -0.060 0.704 RESID 338 (S): 0.072 0.111 ----- -0.327 0.088 -0.050 RESID 339 (L): 0.361 ----- ----- -0.572 0.298 0.425 RESID 341 (P): ----- -0.104 ----- 0.314 -0.114 ----- RESID 342 (A): -2.865 0.130 ----- -0.232 -0.160 0.192 RESID 343 (K): -0.865 0.277 ----- -2.462 -0.895 -0.328 RESID 344 (R): 0.007 -0.438 ----- 0.645 -0.499 0.003 RESID 345 (E): -1.441 -0.122 ----- -0.659 -0.198 -0.300 RESID 346 (E): 0.129 -0.057 ----- -0.214 0.199 -0.363 RESID 347 (V): -0.022 -0.215 ----- 0.262 -0.010 0.342 RESID 348 (E): -3.043 -0.381 ----- -0.235 -0.431 0.199 RESID 349 (K): -2.259 -0.052 ----- 0.433 0.025 -0.218 RESID 350 (L): 0.796 0.104 ----- -1.314 -0.379 0.245 RESID 351 (L): 0.155 0.118 ----- -1.716 0.933 -0.273 RESID 352 (N): 5.919 0.129 ----- -0.484 2.340 -0.677 RESID 353 (G): 9.286 ----- ----- -0.005 ----- 0.925 RESID 354 (S): -0.389 0.330 ----- -1.886 0.699 0.682 RESID 355 (A): 0.470 -0.117 ----- 0.097 -1.349 0.863 RESID 356 (G): -0.782 ----- ----- -1.132 ----- -0.417 RESID 357 (D): -0.574 -0.155 ----- -1.052 -0.950 0.327 RESID 358 (T): 4.570 -0.276 ----- 1.280 -1.093 0.355 RESID 359 (W): -3.499 -0.283 ----- 0.146 -1.180 0.373 RESID 360 (R): 2.715 -0.343 ----- -0.338 -0.262 -0.810 RESID 361 (H): 1.499 0.140 ----- -1.965 -0.111 -0.299 RESID 362 (L): 0.148 -0.012 ----- -0.929 -0.112 -0.042 RESID 363 (A): -1.605 -0.216 ----- -0.204 0.265 -0.048 RESID 364 (G): -3.446 ----- ----- -0.484 ----- -0.408 RESID 365 (E): 0.815 0.058 ----- -0.572 -0.088 -0.129 RESID 366 (L): -0.135 0.169 ----- -1.502 -1.140 -0.501 RESID 367 (G): -0.732 ----- ----- -0.468 ----- 0.239 RESID 368 (Y): -0.597 0.143 ----- -0.985 -0.598 0.036 RESID 369 (Q): -2.264 ----- ----- -1.738 -1.311 0.706 RESID 370 (P): ----- -0.131 ----- 0.915 -0.165 ----- RESID 371 (E): -0.750 0.130 ----- -0.012 -0.268 0.533 RESID 372 (H): 0.689 0.378 ----- -1.444 2.324 -0.084 RESID 373 (I): -0.982 -0.106 ----- -0.131 0.001 0.486 RESID 374 (D): -2.282 0.127 ----- -0.302 0.366 0.287 RESID 375 (S): 0.061 0.096 ----- 0.021 -0.861 0.157 RESID 376 (F): -0.984 0.294 ----- -0.868 -0.171 -0.297 RESID 377 (T): -2.068 -0.202 ----- 1.689 0.891 -0.262 RESID 378 (H): -3.505 0.231 ----- -3.201 -1.415 0.151 RESID 379 (E): 1.993 -0.287 ----- -0.263 -2.203 -0.272 RESID 380 (A): -0.705 -0.210 ----- 0.804 -1.087 0.182 RESID 381 (C): -3.085 ----- ----- -0.506 -1.433 0.078 RESID 382 (P): ----- -0.582 ----- 0.750 -0.890 ----- RESID 383 (V): -4.197 0.036 ----- -0.114 -1.028 0.482 RESID 384 (R): 1.082 -0.136 ----- -0.521 0.558 -0.627 RESID 385 (A): -1.071 -0.074 ----- -0.591 -0.297 -0.159 RESID 386 (L): 1.022 -0.190 ----- -0.345 -0.392 0.029 RESID 387 (L): -0.657 0.282 ----- -0.395 -0.826 -0.065 RESID 388 (A): -0.654 0.197 ----- -0.754 -0.420 0.032 RESID 389 (S): -0.897 0.037 ----- -0.197 -0.664 -0.480 RESID 390 (W): 1.871 -0.290 ----- 0.606 -1.723 0.765 RESID 391 (A): -6.413 -0.377 ----- -1.680 0.259 0.151 RESID 392 (T): -3.034 0.169 ----- -1.097 1.027 -0.450 RESID 393 (Q): 0.739 -0.235 ----- 0.781 -2.357 0.109 RESID 394 (D): -1.229 -0.034 ----- -0.461 -0.297 -0.061 RESID 395 (S): -5.780 -0.012 ----- -3.056 -0.366 -0.533 RESID 396 (A): 3.214 2.009 ----- 1.099 -1.321 -0.025 RESID 397 (T): 3.165 0.355 ----- -2.750 0.664 0.392 RESID 398 (L): -2.140 0.301 ----- -0.299 -0.936 -0.208 RESID 399 (D): -2.183 0.096 ----- -0.418 0.041 0.175 RESID 400 (A): 0.300 0.053 ----- -0.435 -0.449 0.432 RESID 401 (L): 1.371 -0.161 ----- -0.549 -0.593 -0.064 RESID 402 (L): -1.170 0.026 ----- -0.450 -1.021 0.067 RESID 403 (A): -1.212 0.118 ----- -0.378 -0.397 0.080 RESID 404 (A): -0.529 -0.091 ----- 0.105 -0.108 -0.337 RESID 405 (L): -2.219 0.119 ----- -1.201 -0.163 -0.164 RESID 406 (R): 0.076 -0.149 ----- 0.525 -0.366 -0.271 RESID 407 (R): 0.169 -0.033 ----- 1.024 -0.031 -0.103 RESID 408 (I): -2.190 0.285 ----- -0.002 -1.254 -0.071 RESID 409 (Q): -2.515 0.002 ----- -0.791 -1.292 0.158 RESID 410 (R): -0.485 0.499 ----- -2.093 -2.806 -0.229 RESID 411 (A): 0.075 -0.022 ----- -0.546 -0.589 -0.230 RESID 412 (D): -2.443 -0.011 ----- -2.900 -2.083 0.527 RESID 413 (L): 0.233 0.181 ----- -1.199 -0.360 -0.089 RESID 414 (V): -1.606 0.009 ----- -0.810 0.415 -0.346 RESID 415 (E): -1.587 -0.050 ----- -0.619 -0.582 -0.186 RESID 416 (S): -3.207 0.147 ----- -0.786 -0.122 -0.469 RESID 417 (L): -0.209 0.184 ----- -1.396 0.964 -0.517 RESID 418 (C): -0.172 0.182 ----- -1.344 -0.473 0.279 RESID 419 (S): -1.198 0.236 ----- -2.627 0.353 -0.471 RESID 420 (E): 4.436 0.071 ----- -0.794 0.452 0.417 RESID 421 (S): 1.826 0.224 ----- -1.918 -0.315 0.771 RESID 422 (T): -0.684 0.464 ----- -1.801 0.755 -0.091 RESID 423 (A): 1.244 0.031 ----- -0.269 -0.374 0.012 RESID 424 (T): -0.619 -0.001 ----- -0.340 -0.655 0.106 RESID 425 (S): 1.250 ----- ----- -0.517 -0.102 -0.153 RESID 426 (P): ----- 0.080 ----- 0.144 -0.438 ----- DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 87 Average Difference: 0.452 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 85 Average Difference: -0.049 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 91 Average Difference: 0.597 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 87 Average Difference: 0.365 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 87 Average Difference: -0.008 +/- 0.376 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.620 120.620 121.192 -0.572 RESID 335 (L): HA 4.287 4.287 4.446 -0.159 RESID 335 (L): CA 55.162 55.162 54.687 0.475 RESID 335 (L): CB 41.170 41.170 43.184 -2.014 RESID 335 (L): H 8.199 8.199 8.362 -0.163 RESID 336 (Y): N 126.786 126.786 127.030 -0.244 RESID 336 (Y): HA 4.089 4.089 4.103 -0.014 RESID 336 (Y): CA 61.763 61.763 61.684 0.079 RESID 336 (Y): CB 38.965 38.965 38.899 0.066 RESID 336 (Y): H 8.905 8.905 9.277 -0.372 RESID 337 (S): N 111.277 111.277 112.064 -0.787 RESID 337 (S): HA 4.027 4.027 4.130 -0.103 RESID 337 (S): CA 59.545 59.545 60.276 -0.731 RESID 337 (S): CB 62.530 62.530 62.633 -0.103 RESID 337 (S): H 9.291 9.291 8.525 0.766 RESID 338 (S): N 115.966 115.966 115.808 0.158 RESID 338 (S): HA 4.511 4.511 4.402 0.109 RESID 338 (S): CA 58.349 58.349 58.589 -0.240 RESID 338 (S): CB 63.785 63.785 63.705 0.080 RESID 338 (S): H 7.519 7.519 7.531 -0.012 RESID 339 (L): N 124.049 124.049 123.998 0.051 RESID 339 (L): CA 53.084 53.084 53.632 -0.548 RESID 339 (L): CB 41.356 41.356 41.417 -0.061 RESID 339 (L): H 7.593 7.593 7.068 0.525 RESID 341 (P): HA 4.033 4.033 4.151 -0.118 RESID 341 (P): CA 65.596 65.596 65.164 0.432 RESID 341 (P): CB 31.370 31.370 31.438 -0.068 RESID 342 (A): N 117.577 117.577 120.640 -3.063 RESID 342 (A): HA 4.194 4.194 3.977 0.217 RESID 342 (A): CA 54.703 54.703 55.040 -0.337 RESID 342 (A): CB 18.052 18.052 17.878 0.173 RESID 342 (A): H 8.656 8.656 8.624 0.032 RESID 343 (K): N 117.177 117.177 117.768 -0.591 RESID 343 (K): HA 4.341 4.341 4.066 0.275 RESID 343 (K): CA 56.547 56.547 58.838 -2.291 RESID 343 (K): CB 31.345 31.345 32.117 -0.772 RESID 343 (K): H 7.273 7.273 7.681 -0.408 RESID 344 (R): N 118.906 118.906 118.842 0.064 RESID 344 (R): HA 3.870 3.870 4.301 -0.431 RESID 344 (R): CA 59.977 59.977 59.276 0.701 RESID 344 (R): CB 29.711 29.711 30.193 -0.482 RESID 344 (R): H 7.583 7.583 7.442 0.141 RESID 345 (E): N 117.580 117.580 119.420 -1.840 RESID 345 (E): HA 3.956 3.956 4.068 -0.112 RESID 345 (E): CA 59.016 59.016 59.376 -0.360 RESID 345 (E): CB 29.000 29.000 29.058 -0.058 RESID 345 (E): H 8.221 8.221 8.345 -0.124 RESID 346 (E): N 119.310 119.310 119.442 -0.132 RESID 346 (E): HA 4.039 4.039 4.141 -0.102 RESID 346 (E): CA 59.074 59.074 59.307 -0.233 RESID 346 (E): CB 29.385 29.385 29.180 0.205 RESID 346 (E): H 7.372 7.372 7.725 -0.353 RESID 347 (V): N 119.380 119.380 119.145 0.235 RESID 347 (V): HA 3.503 3.503 3.631 -0.128 RESID 347 (V): CA 66.670 66.670 66.569 0.101 RESID 347 (V): CB 31.000 31.000 31.194 -0.194 RESID 347 (V): H 7.974 7.974 7.599 0.375 RESID 348 (E): N 116.894 116.894 119.642 -2.748 RESID 348 (E): HA 3.565 3.565 3.955 -0.390 RESID 348 (E): CA 59.438 59.438 59.631 -0.193 RESID 348 (E): CB 28.833 28.833 29.253 -0.420 RESID 348 (E): H 8.054 8.054 7.826 0.228 RESID 349 (K): N 116.820 116.820 119.735 -2.915 RESID 349 (K): HA 4.032 4.032 4.028 0.004 RESID 349 (K): CA 58.827 58.827 59.106 -0.279 RESID 349 (K): CB 32.188 32.188 32.372 -0.184 RESID 349 (K): H 7.818 7.818 8.128 -0.310 RESID 350 (L): N 119.412 119.412 119.879 -0.467 RESID 350 (L): HA 4.214 4.214 4.028 0.186 RESID 350 (L): CA 56.421 56.421 58.342 -1.921 RESID 350 (L): CB 42.000 42.000 42.119 -0.119 RESID 350 (L): H 7.922 7.922 8.073 -0.151 RESID 351 (L): N 117.000 117.000 116.731 0.269 RESID 351 (L): HA 4.322 4.322 4.317 0.005 RESID 351 (L): CA 54.455 54.455 56.660 -2.205 RESID 351 (L): CB 42.453 42.453 41.457 0.996 RESID 351 (L): H 7.519 7.519 7.747 -0.228 RESID 352 (N): N 122.679 122.679 117.478 5.201 RESID 352 (N): HA 4.640 4.640 4.586 0.054 RESID 352 (N): CA 54.573 54.573 55.399 -0.826 RESID 352 (N): CB 41.100 41.100 39.139 1.961 RESID 352 (N): H 7.237 7.237 7.864 -0.627 RESID 353 (G): N 115.977 115.977 107.941 8.036 RESID 353 (G): CA 45.340 45.340 44.996 0.344 RESID 353 (G): H 8.638 8.638 7.988 0.650 RESID 354 (S): N 117.878 117.878 116.458 1.420 RESID 354 (S): HA 4.640 4.640 4.717 -0.077 RESID 354 (S): CA 58.437 58.437 56.834 1.603 RESID 354 (S): CB 64.586 64.586 65.608 -1.022 RESID 354 (S): H 8.800 8.800 8.174 0.626 RESID 355 (A): N 122.760 122.760 124.806 -2.046 RESID 355 (A): HA 4.551 4.551 4.167 0.384 RESID 355 (A): CA 52.133 52.133 52.697 -0.564 RESID 355 (A): CB 17.908 17.908 18.749 -0.841 RESID 355 (A): H 8.404 8.404 8.343 0.061 RESID 356 (G): N 107.748 107.748 108.858 -1.110 RESID 356 (G): CA 45.200 45.200 45.248 -0.048 RESID 356 (G): H 8.379 8.379 8.795 -0.416 RESID 357 (D): N 117.021 117.021 117.965 -0.944 RESID 357 (D): HA 4.545 4.545 4.702 -0.157 RESID 357 (D): CA 53.839 53.839 54.754 -0.915 RESID 357 (D): CB 40.902 40.902 41.260 -0.358 RESID 357 (D): H 8.260 8.260 7.439 0.821 RESID 358 (T): N 118.470 118.470 114.273 4.197 RESID 358 (T): HA 3.796 3.796 4.044 -0.248 RESID 358 (T): CA 67.200 67.200 65.878 1.322 RESID 358 (T): CB 67.500 67.500 68.519 -1.019 RESID 358 (T): H 8.130 8.130 7.632 0.498 RESID 359 (W): N 118.128 118.128 121.520 -3.392 RESID 359 (W): HA 3.965 3.965 4.297 -0.332 RESID 359 (W): CA 59.400 59.400 58.952 0.448 RESID 359 (W): CB 26.700 26.700 27.977 -1.277 RESID 359 (W): H 8.612 8.612 8.182 0.430 RESID 360 (R): N 122.540 122.540 119.163 3.377 RESID 360 (R): HA 3.013 3.013 3.307 -0.294 RESID 360 (R): CA 58.952 58.952 59.329 -0.377 RESID 360 (R): CB 28.955 28.955 29.016 -0.061 RESID 360 (R): H 6.248 6.248 7.293 -1.045 RESID 361 (H): N 120.330 120.330 118.357 1.973 RESID 361 (H): HA 4.390 4.390 4.275 0.115 RESID 361 (H): CA 57.400 57.400 59.343 -1.944 RESID 361 (H): CB 29.820 29.820 29.738 0.083 RESID 361 (H): H 7.262 7.262 7.673 -0.411 RESID 362 (L): N 120.602 120.602 120.851 -0.249 RESID 362 (L): HA 3.818 3.818 3.938 -0.120 RESID 362 (L): CA 57.317 57.317 57.858 -0.541 RESID 362 (L): CB 41.430 41.430 41.786 -0.356 RESID 362 (L): H 8.428 8.428 8.155 0.273 RESID 363 (A): N 119.079 119.079 120.441 -1.362 RESID 363 (A): HA 3.858 3.858 4.105 -0.247 RESID 363 (A): CA 55.239 55.239 55.431 -0.192 RESID 363 (A): CB 18.300 18.300 18.106 0.194 RESID 363 (A): H 8.458 8.458 8.537 -0.079 RESID 364 (G): N 103.410 103.410 106.760 -3.350 RESID 364 (G): CA 46.610 46.610 47.022 -0.412 RESID 364 (G): H 7.645 7.645 7.938 -0.293 RESID 365 (E): N 122.343 122.343 121.682 0.661 RESID 365 (E): HA 4.324 4.324 4.207 0.117 RESID 365 (E): CA 57.269 57.269 58.109 -0.840 RESID 365 (E): CB 29.341 29.341 29.344 -0.003 RESID 365 (E): H 7.781 7.781 7.986 -0.204 RESID 366 (L): N 117.720 117.720 117.486 0.234 RESID 366 (L): HA 4.386 4.386 4.195 0.191 RESID 366 (L): CA 54.200 54.200 55.045 -0.845 RESID 366 (L): CB 41.000 41.000 42.154 -1.153 RESID 366 (L): H 7.866 7.866 8.101 -0.235 RESID 367 (G): N 105.723 105.723 106.236 -0.513 RESID 367 (G): CA 45.093 45.093 45.268 -0.175 RESID 367 (G): H 7.654 7.654 7.442 0.212 RESID 368 (Y): N 119.660 119.660 120.026 -0.366 RESID 368 (Y): HA 4.503 4.503 4.242 0.261 RESID 368 (Y): CA 59.116 59.116 59.552 -0.436 RESID 368 (Y): CB 38.346 38.346 38.850 -0.504 RESID 368 (Y): H 7.992 7.992 7.830 0.162 RESID 369 (Q): N 123.038 123.038 125.322 -2.284 RESID 369 (Q): CA 53.635 53.635 55.486 -1.851 RESID 369 (Q): CB 27.487 27.487 28.736 -1.249 RESID 369 (Q): H 9.687 9.687 8.842 0.845 RESID 370 (P): HA 4.122 4.122 4.210 -0.088 RESID 370 (P): CA 66.461 66.461 65.525 0.936 RESID 370 (P): CB 31.693 31.693 31.749 -0.056 RESID 371 (E): N 116.210 116.210 117.097 -0.887 RESID 371 (E): HA 4.175 4.175 3.955 0.220 RESID 371 (E): CA 58.905 58.905 58.972 -0.067 RESID 371 (E): CB 28.059 28.059 28.460 -0.401 RESID 371 (E): H 9.512 9.512 9.053 0.459 RESID 372 (H): N 120.015 120.015 118.963 1.052 RESID 372 (H): HA 4.541 4.541 4.102 0.439 RESID 372 (H): CA 57.164 57.164 59.534 -2.370 RESID 372 (H): CB 32.172 32.172 30.134 2.038 RESID 372 (H): H 7.544 7.544 7.659 -0.115 RESID 373 (I): N 120.084 120.084 121.088 -1.004 RESID 373 (I): HA 3.799 3.799 3.857 -0.058 RESID 373 (I): CA 65.618 65.618 65.573 0.045 RESID 373 (I): CB 37.723 37.723 37.805 -0.082 RESID 373 (I): H 7.991 7.991 7.496 0.495 RESID 374 (D): N 117.700 117.700 116.478 1.222 RESID 374 (D): HA 4.581 4.581 4.379 0.202 RESID 374 (D): CA 56.877 56.877 56.747 0.130 RESID 374 (D): CB 40.500 40.500 41.208 -0.708 RESID 374 (D): H 8.123 8.123 8.294 -0.171 RESID 375 (S): N 115.183 115.183 111.017 4.166 RESID 375 (S): HA 4.271 4.271 3.438 0.833 RESID 375 (S): CA 61.109 61.109 58.781 2.328 RESID 375 (S): CB 62.318 62.318 64.109 -1.791 RESID 375 (S): H 7.578 7.578 7.070 0.508 RESID 376 (F): N 120.100 120.100 123.442 -3.342 RESID 376 (F): HA 4.553 4.553 4.207 0.346 RESID 376 (F): CA 58.171 58.171 59.495 -1.324 RESID 376 (F): CB 38.166 38.166 38.025 0.141 RESID 376 (F): H 7.789 7.789 8.209 -0.420 RESID 377 (T): N 110.223 110.223 110.690 -0.467 RESID 377 (T): HA 3.927 3.927 4.123 -0.196 RESID 377 (T): CA 65.098 65.098 63.961 1.137 RESID 377 (T): CB 69.327 69.327 68.242 1.085 RESID 377 (T): H 7.729 7.729 7.727 0.002 RESID 378 (H): N 116.200 116.200 118.873 -2.673 RESID 378 (H): HA 4.674 4.674 4.455 0.219 RESID 378 (H): CA 55.407 55.407 57.188 -1.781 RESID 378 (H): CB 28.915 28.915 29.538 -0.623 RESID 378 (H): H 7.560 7.560 7.425 0.135 RESID 379 (E): N 119.598 119.598 118.765 0.833 RESID 379 (E): HA 4.232 4.232 4.598 -0.366 RESID 379 (E): CA 54.968 54.968 55.083 -0.115 RESID 379 (E): CB 29.600 29.600 31.846 -2.246 RESID 379 (E): H 7.239 7.239 7.491 -0.252 RESID 380 (A): N 123.263 123.263 125.398 -2.135 RESID 380 (A): HA 4.050 4.050 4.194 -0.144 RESID 380 (A): CA 54.353 54.353 53.883 0.470 RESID 380 (A): CB 17.785 17.785 18.776 -0.991 RESID 380 (A): H 8.615 8.615 8.481 0.134 RESID 381 (C): N 114.630 114.630 117.809 -3.179 RESID 381 (C): CA 55.050 55.050 55.591 -0.541 RESID 381 (C): CB 26.522 26.522 27.825 -1.303 RESID 381 (C): H 7.984 7.984 7.953 0.031 RESID 382 (P): HA 3.550 3.550 4.118 -0.568 RESID 382 (P): CA 65.600 65.600 64.877 0.723 RESID 382 (P): CB 30.200 30.200 31.173 -0.973 RESID 383 (V): N 114.730 114.730 118.747 -4.017 RESID 383 (V): HA 3.498 3.498 3.323 0.175 RESID 383 (V): CA 65.300 65.300 65.228 0.072 RESID 383 (V): CB 30.500 30.500 31.451 -0.951 RESID 383 (V): H 8.277 8.277 7.645 0.632 RESID 384 (R): N 120.648 120.648 119.234 1.414 RESID 384 (R): HA 3.848 3.848 3.981 -0.133 RESID 384 (R): CA 58.860 58.860 59.309 -0.450 RESID 384 (R): CB 29.954 29.954 29.361 0.593 RESID 384 (R): H 7.175 7.175 7.889 -0.714 RESID 385 (A): N 121.939 121.939 123.074 -1.135 RESID 385 (A): HA 4.080 4.080 4.109 -0.029 RESID 385 (A): CA 54.156 54.156 54.717 -0.561 RESID 385 (A): CB 17.991 17.991 18.538 -0.547 RESID 385 (A): H 7.261 7.261 7.312 -0.051 RESID 386 (L): N 120.970 120.970 120.011 0.959 RESID 386 (L): HA 2.927 2.927 2.609 0.318 RESID 386 (L): CA 57.093 57.093 57.360 -0.267 RESID 386 (L): CB 41.070 41.070 41.443 -0.373 RESID 386 (L): H 8.089 8.089 7.910 0.179 RESID 387 (L): N 117.580 117.580 117.797 -0.217 RESID 387 (L): HA 4.109 4.109 3.888 0.221 RESID 387 (L): CA 57.554 57.554 57.807 -0.253 RESID 387 (L): CB 40.516 40.516 41.437 -0.921 RESID 387 (L): H 8.125 8.125 8.053 0.072 RESID 388 (A): N 120.669 120.669 122.023 -1.354 RESID 388 (A): HA 4.195 4.195 4.093 0.102 RESID 388 (A): CA 54.459 54.459 55.058 -0.599 RESID 388 (A): CB 17.646 17.646 18.400 -0.754 RESID 388 (A): H 8.091 8.091 7.952 0.139 RESID 389 (S): N 112.108 112.108 113.532 -1.424 RESID 389 (S): HA 4.447 4.447 4.454 -0.007 RESID 389 (S): CA 60.185 60.185 60.487 -0.302 RESID 389 (S): CB 62.911 62.911 63.657 -0.746 RESID 389 (S): H 7.499 7.499 8.217 -0.718 RESID 390 (W): N 125.617 125.617 124.156 1.461 RESID 390 (W): HA 4.368 4.368 4.818 -0.450 RESID 390 (W): CA 61.155 61.155 60.283 0.872 RESID 390 (W): CB 27.869 27.869 29.840 -1.970 RESID 390 (W): H 9.069 9.069 8.551 0.518 RESID 391 (A): N 114.620 114.620 120.149 -5.529 RESID 391 (A): HA 3.702 3.702 4.110 -0.408 RESID 391 (A): CA 53.000 53.000 54.203 -1.204 RESID 391 (A): CB 18.826 18.826 18.325 0.501 RESID 391 (A): H 8.398 8.398 7.622 0.776 RESID 392 (T): N 106.581 106.581 107.960 -1.379 RESID 392 (T): HA 4.263 4.263 4.130 0.133 RESID 392 (T): CA 62.419 62.419 63.531 -1.112 RESID 392 (T): CB 69.357 69.357 68.659 0.698 RESID 392 (T): H 7.312 7.312 7.877 -0.565 RESID 393 (Q): N 121.010 121.010 120.254 0.756 RESID 393 (Q): HA 4.364 4.364 4.595 -0.231 RESID 393 (Q): CA 55.177 55.177 54.449 0.728 RESID 393 (Q): CB 29.473 29.473 31.850 -2.377 RESID 393 (Q): H 7.731 7.731 7.471 0.260 RESID 394 (D): N 121.350 121.350 122.496 -1.146 RESID 394 (D): HA 4.307 4.307 4.344 -0.037 RESID 394 (D): CA 55.700 55.700 56.299 -0.599 RESID 394 (D): CB 40.139 40.139 40.547 -0.408 RESID 394 (D): H 8.630 8.630 8.716 -0.086 RESID 395 (S): N 108.736 108.736 114.656 -5.920 RESID 395 (S): HA 4.133 4.133 4.171 -0.038 RESID 395 (S): CA 56.721 56.721 59.613 -2.892 RESID 395 (S): CB 62.513 62.513 62.961 -0.448 RESID 395 (S): H 7.512 7.512 8.024 -0.512 RESID 396 (A): N 127.664 127.664 124.476 3.188 RESID 396 (A): HA 4.014 4.014 2.102 1.912 RESID 396 (A): CA 51.709 51.709 50.742 0.967 RESID 396 (A): CB 15.916 15.916 17.190 -1.274 RESID 396 (A): H 7.138 7.138 7.201 -0.063 RESID 397 (T): N 115.030 115.030 111.898 3.132 RESID 397 (T): HA 4.734 4.734 4.469 0.265 RESID 397 (T): CA 59.224 59.224 61.754 -2.530 RESID 397 (T): CB 70.910 70.910 70.500 0.410 RESID 397 (T): H 7.861 7.861 7.541 0.320 RESID 398 (L): N 122.203 122.203 124.075 -1.872 RESID 398 (L): HA 4.413 4.413 4.097 0.316 RESID 398 (L): CA 58.124 58.124 58.273 -0.149 RESID 398 (L): CB 40.883 40.883 41.973 -1.090 RESID 398 (L): H 8.872 8.872 9.026 -0.154 RESID 399 (D): N 116.966 116.966 119.347 -2.381 RESID 399 (D): HA 4.391 4.391 4.299 0.092 RESID 399 (D): CA 57.532 57.532 58.013 -0.481 RESID 399 (D): CB 40.474 40.474 40.569 -0.096 RESID 399 (D): H 8.698 8.698 8.309 0.389 RESID 400 (A): N 123.237 123.237 122.918 0.319 RESID 400 (A): HA 4.318 4.318 4.242 0.076 RESID 400 (A): CA 54.662 54.662 55.093 -0.430 RESID 400 (A): CB 18.172 18.172 18.589 -0.417 RESID 400 (A): H 8.261 8.261 7.968 0.293 RESID 401 (L): N 121.846 121.846 120.545 1.301 RESID 401 (L): HA 3.849 3.849 4.007 -0.158 RESID 401 (L): CA 57.556 57.556 58.166 -0.610 RESID 401 (L): CB 40.962 40.962 41.560 -0.598 RESID 401 (L): H 8.061 8.061 8.292 -0.231 RESID 402 (L): N 117.731 117.731 118.757 -1.026 RESID 402 (L): HA 3.899 3.899 3.868 0.031 RESID 402 (L): CA 57.721 57.721 57.979 -0.258 RESID 402 (L): CB 40.318 40.318 41.355 -1.037 RESID 402 (L): H 8.725 8.725 8.522 0.203 RESID 403 (A): N 120.019 120.019 121.073 -1.054 RESID 403 (A): HA 4.053 4.053 3.962 0.091 RESID 403 (A): CA 54.783 54.783 55.111 -0.328 RESID 403 (A): CB 17.572 17.572 17.984 -0.412 RESID 403 (A): H 8.141 8.141 8.292 -0.151 RESID 404 (A): N 121.270 121.270 121.672 -0.402 RESID 404 (A): HA 3.890 3.890 4.059 -0.169 RESID 404 (A): CA 54.978 54.978 54.471 0.507 RESID 404 (A): CB 18.378 18.378 18.604 -0.226 RESID 404 (A): H 7.646 7.646 7.736 -0.090 RESID 405 (L): N 116.562 116.562 119.479 -2.917 RESID 405 (L): HA 3.914 3.914 3.809 0.105 RESID 405 (L): CA 56.776 56.776 57.730 -0.954 RESID 405 (L): CB 41.409 41.409 41.451 -0.042 RESID 405 (L): H 8.128 8.128 8.303 -0.175 RESID 406 (R): N 118.370 118.370 118.301 0.069 RESID 406 (R): HA 3.884 3.884 4.024 -0.140 RESID 406 (R): CA 59.766 59.766 59.108 0.657 RESID 406 (R): CB 29.391 29.391 29.643 -0.252 RESID 406 (R): H 8.036 8.036 7.978 0.058 RESID 407 (R): N 120.166 120.166 117.040 3.126 RESID 407 (R): HA 4.146 4.146 4.211 -0.065 RESID 407 (R): CA 59.735 59.735 57.559 2.176 RESID 407 (R): CB 29.985 29.985 30.378 -0.393 RESID 407 (R): H 7.885 7.885 7.645 0.240 RESID 408 (I): N 110.667 110.667 111.207 -0.540 RESID 408 (I): HA 4.603 4.603 4.367 0.236 RESID 408 (I): CA 60.840 60.840 59.723 1.117 RESID 408 (I): CB 36.543 36.543 38.551 -2.008 RESID 408 (I): H 7.353 7.353 7.332 0.021 RESID 409 (Q): N 113.809 113.809 116.939 -3.130 RESID 409 (Q): HA 4.012 4.012 3.926 0.086 RESID 409 (Q): CA 56.594 56.594 57.394 -0.800 RESID 409 (Q): CB 24.903 24.903 26.323 -1.419 RESID 409 (Q): H 7.744 7.744 7.717 0.027 RESID 410 (R): N 117.456 117.456 118.311 -0.855 RESID 410 (R): HA 5.081 5.081 4.207 0.874 RESID 410 (R): CA 51.126 51.126 55.314 -4.188 RESID 410 (R): CB 26.929 26.929 29.595 -2.666 RESID 410 (R): H 8.083 8.083 7.870 0.213 RESID 411 (A): N 123.150 123.150 122.624 0.526 RESID 411 (A): HA 3.930 3.930 4.021 -0.091 RESID 411 (A): CA 54.428 54.428 54.801 -0.373 RESID 411 (A): CB 18.007 18.007 18.276 -0.269 RESID 411 (A): H 8.132 8.132 8.374 -0.242 RESID 412 (D): N 116.480 116.480 119.633 -3.153 RESID 412 (D): HA 4.310 4.310 4.360 -0.050 RESID 412 (D): CA 55.810 55.810 58.340 -2.530 RESID 412 (D): CB 38.466 38.466 40.642 -2.176 RESID 412 (D): H 8.995 8.995 8.108 0.887 RESID 413 (L): N 120.767 120.767 120.367 0.400 RESID 413 (L): HA 4.221 4.221 4.135 0.086 RESID 413 (L): CA 56.399 56.399 57.673 -1.274 RESID 413 (L): CB 41.702 41.702 41.958 -0.256 RESID 413 (L): H 7.520 7.520 7.686 -0.166 RESID 414 (V): N 117.918 117.918 120.366 -2.448 RESID 414 (V): HA 3.550 3.550 3.526 0.024 RESID 414 (V): CA 65.989 65.989 67.285 -1.296 RESID 414 (V): CB 31.317 31.317 31.008 0.309 RESID 414 (V): H 7.287 7.287 7.944 -0.657 RESID 415 (E): N 118.646 118.646 120.016 -1.370 RESID 415 (E): HA 4.020 4.020 3.905 0.115 RESID 415 (E): CA 58.907 58.907 59.858 -0.951 RESID 415 (E): CB 28.880 28.880 29.584 -0.704 RESID 415 (E): H 8.017 8.017 8.032 -0.015 RESID 416 (S): N 113.601 113.601 116.732 -3.131 RESID 416 (S): HA 4.313 4.313 4.143 0.170 RESID 416 (S): CA 60.967 60.967 61.825 -0.858 RESID 416 (S): CB 62.950 62.950 63.191 -0.241 RESID 416 (S): H 7.718 7.718 7.876 -0.158 RESID 417 (L): N 120.719 120.719 121.693 -0.974 RESID 417 (L): HA 4.249 4.249 4.108 0.141 RESID 417 (L): CA 56.530 56.530 57.511 -0.981 RESID 417 (L): CB 42.773 42.773 42.114 0.659 RESID 417 (L): H 7.866 7.866 8.277 -0.411 RESID 418 (C): N 115.958 115.958 117.593 -1.635 RESID 418 (C): HA 4.547 4.547 4.074 0.473 RESID 418 (C): CA 59.395 59.395 62.443 -3.048 RESID 418 (C): CB 27.706 27.706 28.207 -0.501 RESID 418 (C): H 7.895 7.895 7.997 -0.102 RESID 419 (S): N 116.649 116.649 116.262 0.387 RESID 419 (S): HA 4.468 4.468 4.184 0.284 RESID 419 (S): CA 58.500 58.500 61.070 -2.570 RESID 419 (S): CB 63.543 63.543 63.149 0.394 RESID 419 (S): H 7.874 7.874 8.177 -0.303 RESID 420 (E): N 122.588 122.588 119.976 2.612 RESID 420 (E): HA 4.398 4.398 4.312 0.086 RESID 420 (E): CA 56.280 56.280 56.937 -0.657 RESID 420 (E): CB 29.906 29.906 29.863 0.043 RESID 420 (E): H 8.455 8.455 8.088 0.367 RESID 421 (S): N 116.577 116.577 116.120 0.457 RESID 421 (S): HA 4.544 4.544 4.349 0.195 RESID 421 (S): CA 58.123 58.123 58.271 -0.148 RESID 421 (S): CB 63.468 63.468 62.876 0.592 RESID 421 (S): H 8.347 8.347 7.585 0.762 RESID 422 (T): N 115.750 115.750 118.315 -2.565 RESID 422 (T): HA 4.400 4.400 4.186 0.214 RESID 422 (T): CA 61.459 61.459 62.602 -1.143 RESID 422 (T): CB 69.302 69.302 69.941 -0.639 RESID 422 (T): H 8.170 8.170 7.459 0.711 RESID 423 (A): N 126.283 126.283 130.144 -3.861 RESID 423 (A): HA 4.430 4.430 4.342 0.088 RESID 423 (A): CA 52.251 52.251 52.507 -0.256 RESID 423 (A): CB 18.917 18.917 18.996 -0.079 RESID 423 (A): H 8.257 8.257 8.458 -0.201 RESID 424 (T): N 113.037 113.037 116.866 -3.829 RESID 424 (T): HA 4.379 4.379 4.424 -0.045 RESID 424 (T): CA 61.184 61.184 61.589 -0.405 RESID 424 (T): CB 69.503 69.503 70.876 -1.373 RESID 424 (T): H 8.085 8.085 8.184 -0.099 RESID 425 (S): N 119.377 119.377 117.861 1.516 RESID 425 (S): CA 55.912 55.912 57.908 -1.996 RESID 425 (S): CB 63.141 63.141 63.389 -0.248 RESID 425 (S): H 8.236 8.236 8.369 -0.133 RESID 426 (P): HA 4.520 4.520 4.530 -0.010 RESID 426 (P): CA 63.158 63.158 62.911 0.247 RESID 426 (P): CB 31.588 31.588 30.437 1.151 N HA C CA CB H RESID 336 (Y): -0.244 -0.014 ----- 0.079 0.066 -0.372 RESID 337 (S): -0.787 -0.103 ----- -0.731 -0.103 0.766 RESID 338 (S): 0.158 0.109 ----- -0.240 0.080 -0.012 RESID 339 (L): 0.051 ----- ----- -0.548 -0.061 0.525 RESID 341 (P): ----- -0.118 ----- 0.432 -0.068 ----- RESID 342 (A): -3.063 0.217 ----- -0.337 0.173 0.032 RESID 343 (K): -0.591 0.275 ----- -2.291 -0.772 -0.408 RESID 344 (R): 0.064 -0.431 ----- 0.701 -0.482 0.141 RESID 345 (E): -1.840 -0.112 ----- -0.360 -0.058 -0.124 RESID 346 (E): -0.132 -0.102 ----- -0.233 0.205 -0.353 RESID 347 (V): 0.235 -0.128 ----- 0.101 -0.194 0.375 RESID 348 (E): -2.748 -0.390 ----- -0.193 -0.420 0.228 RESID 349 (K): -2.915 0.004 ----- -0.279 -0.184 -0.310 RESID 350 (L): -0.467 0.186 ----- -1.921 -0.119 -0.151 RESID 351 (L): 0.269 0.005 ----- -2.205 0.996 -0.228 RESID 352 (N): 5.201 0.054 ----- -0.826 1.961 -0.627 RESID 353 (G): 8.036 ----- ----- 0.344 ----- 0.650 RESID 354 (S): 1.420 -0.077 ----- 1.603 -1.022 0.626 RESID 355 (A): -2.046 0.384 ----- -0.564 -0.841 0.061 RESID 356 (G): -1.110 ----- ----- -0.048 ----- -0.416 RESID 357 (D): -0.944 -0.157 ----- -0.915 -0.358 0.821 RESID 358 (T): 4.197 -0.248 ----- 1.322 -1.019 0.498 RESID 359 (W): -3.392 -0.332 ----- 0.448 -1.277 0.430 RESID 360 (R): 3.377 -0.294 ----- -0.377 -0.061 -1.045 RESID 361 (H): 1.973 0.115 ----- -1.944 0.083 -0.411 RESID 362 (L): -0.249 -0.120 ----- -0.541 -0.356 0.273 RESID 363 (A): -1.362 -0.247 ----- -0.192 0.194 -0.079 RESID 364 (G): -3.350 ----- ----- -0.412 ----- -0.293 RESID 365 (E): 0.661 0.117 ----- -0.840 -0.003 -0.204 RESID 366 (L): 0.234 0.191 ----- -0.845 -1.153 -0.235 RESID 367 (G): -0.513 ----- ----- -0.175 ----- 0.212 RESID 368 (Y): -0.366 0.261 ----- -0.436 -0.504 0.162 RESID 369 (Q): -2.284 ----- ----- -1.851 -1.249 0.845 RESID 370 (P): ----- -0.088 ----- 0.936 -0.056 ----- RESID 371 (E): -0.887 0.220 ----- -0.067 -0.401 0.459 RESID 372 (H): 1.052 0.439 ----- -2.370 2.038 -0.115 RESID 373 (I): -1.004 -0.058 ----- 0.045 -0.082 0.495 RESID 374 (D): 1.222 0.202 ----- 0.130 -0.708 -0.171 RESID 375 (S): 4.166 0.833 ----- 2.328 -1.791 0.508 RESID 376 (F): -3.342 0.346 ----- -1.324 0.141 -0.420 RESID 377 (T): -0.467 -0.196 ----- 1.137 1.085 0.002 RESID 378 (H): -2.673 0.219 ----- -1.781 -0.623 0.135 RESID 379 (E): 0.833 -0.366 ----- -0.115 -2.246 -0.252 RESID 380 (A): -2.135 -0.144 ----- 0.470 -0.991 0.134 RESID 381 (C): -3.179 ----- ----- -0.541 -1.303 0.031 RESID 382 (P): ----- -0.568 ----- 0.723 -0.973 ----- RESID 383 (V): -4.017 0.175 ----- 0.072 -0.951 0.632 RESID 384 (R): 1.414 -0.133 ----- -0.450 0.593 -0.714 RESID 385 (A): -1.135 -0.029 ----- -0.561 -0.547 -0.051 RESID 386 (L): 0.959 0.318 ----- -0.267 -0.373 0.179 RESID 387 (L): -0.217 0.221 ----- -0.253 -0.921 0.072 RESID 388 (A): -1.354 0.102 ----- -0.599 -0.754 0.139 RESID 389 (S): -1.424 -0.007 ----- -0.302 -0.746 -0.718 RESID 390 (W): 1.461 -0.450 ----- 0.872 -1.970 0.518 RESID 391 (A): -5.529 -0.408 ----- -1.204 0.501 0.776 RESID 392 (T): -1.379 0.133 ----- -1.112 0.698 -0.565 RESID 393 (Q): 0.756 -0.231 ----- 0.728 -2.377 0.260 RESID 394 (D): -1.146 -0.037 ----- -0.599 -0.408 -0.086 RESID 395 (S): -5.920 -0.038 ----- -2.892 -0.448 -0.512 RESID 396 (A): 3.188 1.912 ----- 0.967 -1.274 -0.063 RESID 397 (T): 3.132 0.265 ----- -2.530 0.410 0.320 RESID 398 (L): -1.872 0.316 ----- -0.149 -1.090 -0.154 RESID 399 (D): -2.381 0.092 ----- -0.481 -0.096 0.389 RESID 400 (A): 0.319 0.076 ----- -0.430 -0.417 0.293 RESID 401 (L): 1.301 -0.158 ----- -0.610 -0.598 -0.231 RESID 402 (L): -1.026 0.031 ----- -0.258 -1.037 0.203 RESID 403 (A): -1.054 0.091 ----- -0.328 -0.412 -0.151 RESID 404 (A): -0.402 -0.169 ----- 0.507 -0.226 -0.090 RESID 405 (L): -2.917 0.105 ----- -0.954 -0.042 -0.175 RESID 406 (R): 0.069 -0.140 ----- 0.657 -0.252 0.058 RESID 407 (R): 3.126 -0.065 ----- 2.176 -0.393 0.240 RESID 408 (I): -0.540 0.236 ----- 1.117 -2.008 0.021 RESID 409 (Q): -3.130 0.086 ----- -0.800 -1.419 0.027 RESID 410 (R): -0.855 0.874 ----- -4.188 -2.666 0.213 RESID 411 (A): 0.526 -0.091 ----- -0.373 -0.269 -0.242 RESID 412 (D): -3.153 -0.050 ----- -2.530 -2.176 0.887 RESID 413 (L): 0.400 0.086 ----- -1.274 -0.256 -0.166 RESID 414 (V): -2.448 0.024 ----- -1.296 0.309 -0.657 RESID 415 (E): -1.370 0.115 ----- -0.951 -0.704 -0.015 RESID 416 (S): -3.131 0.170 ----- -0.858 -0.241 -0.158 RESID 417 (L): -0.974 0.141 ----- -0.981 0.659 -0.411 RESID 418 (C): -1.635 0.473 ----- -3.048 -0.501 -0.102 RESID 419 (S): 0.387 0.284 ----- -2.570 0.394 -0.303 RESID 420 (E): 2.612 0.086 ----- -0.657 0.043 0.367 RESID 421 (S): 0.457 0.195 ----- -0.148 0.592 0.762 RESID 422 (T): -2.565 0.214 ----- -1.143 -0.639 0.711 RESID 423 (A): -3.861 0.088 ----- -0.256 -0.079 -0.201 RESID 424 (T): -3.829 -0.045 ----- -0.405 -1.373 -0.099 RESID 425 (S): 1.516 ----- ----- -1.996 -0.248 -0.133 RESID 426 (P): ----- -0.010 ----- 0.247 1.151 ----- DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 87 Average Difference: 0.542 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 85 Average Difference: -0.066 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 91 Average Difference: 0.487 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 87 Average Difference: 0.426 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 87 Average Difference: -0.035 +/- 0.403 ppm