For BMRB entry 25683: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 3.877 0.274 RESID 429 (A): H 8.084 8.084 8.373 -0.289 RESID 430 (T): HA 4.104 4.104 4.400 -0.296 RESID 430 (T): H 8.025 8.025 7.544 0.481 RESID 431 (A): HA 4.150 4.150 4.165 -0.015 RESID 431 (A): H 8.168 8.168 8.368 -0.200 RESID 432 (V): HA 3.896 3.896 4.031 -0.135 RESID 432 (V): H 8.028 8.028 8.150 -0.122 RESID 433 (S): HA 4.294 4.294 4.559 -0.265 RESID 433 (S): H 8.212 8.212 8.605 -0.393 RESID 434 (E): HA 3.918 3.918 4.265 -0.347 RESID 434 (E): H 8.569 8.569 7.720 0.849 RESID 435 (W): HA 5.252 5.252 5.015 0.237 RESID 435 (W): H 7.924 7.924 7.916 0.008 RESID 436 (T): HA 4.330 4.330 4.730 -0.400 RESID 436 (T): H 9.391 9.391 8.333 1.058 RESID 437 (E): HA 4.263 4.263 4.228 0.035 RESID 437 (E): H 8.381 8.381 8.719 -0.338 RESID 438 (Y): HA 4.356 4.356 4.384 -0.028 RESID 438 (Y): H 8.311 8.311 8.429 -0.118 RESID 439 (K): HA 5.275 5.275 4.973 0.302 RESID 439 (K): H 8.003 8.003 8.465 -0.462 RESID 440 (T): HA 4.465 4.465 4.690 -0.225 RESID 440 (T): H 9.101 9.101 8.519 0.582 RESID 441 (A): HA 3.977 3.977 4.112 -0.135 RESID 441 (A): H 7.822 7.822 8.881 -1.059 RESID 442 (D): HA 4.475 4.475 4.623 -0.148 RESID 442 (D): H 7.910 7.910 8.286 -0.376 RESID 443 (G): H 7.817 7.817 8.057 -0.240 RESID 444 (K): HA 4.363 4.363 4.776 -0.413 RESID 444 (K): H 7.760 7.760 7.991 -0.231 RESID 445 (T): HA 4.807 4.807 5.226 -0.419 RESID 445 (T): H 8.531 8.531 8.804 -0.273 RESID 446 (Y): HA 4.616 4.616 4.978 -0.362 RESID 446 (Y): H 8.575 8.575 8.152 0.422 RESID 447 (Y): HA 4.836 4.836 5.370 -0.534 RESID 447 (Y): H 8.820 8.820 9.370 -0.550 RESID 448 (Y): HA 5.294 5.294 4.758 0.536 RESID 448 (Y): H 9.355 9.355 9.140 0.215 RESID 449 (N): HA 4.179 4.179 5.032 -0.853 RESID 449 (N): H 8.224 8.224 7.977 0.247 RESID 450 (N): HA 4.014 4.014 4.319 -0.305 RESID 450 (N): H 8.494 8.494 8.545 -0.051 RESID 451 (R): HA 4.106 4.106 4.046 0.060 RESID 451 (R): H 8.352 8.352 7.812 0.540 RESID 452 (T): HA 3.851 3.851 4.299 -0.448 RESID 452 (T): H 7.881 7.881 8.259 -0.378 RESID 453 (L): HA 3.572 3.572 3.734 -0.162 RESID 453 (L): H 7.764 7.764 7.426 0.338 RESID 454 (E): HA 4.132 4.132 4.451 -0.319 RESID 454 (E): H 6.840 6.840 7.297 -0.457 RESID 455 (S): HA 5.562 5.562 5.230 0.332 RESID 455 (S): H 7.943 7.943 8.502 -0.559 RESID 456 (Y): HA 4.627 4.627 4.941 -0.314 RESID 456 (Y): H 9.218 9.218 8.925 0.293 RESID 457 (W): HA 4.794 4.794 4.885 -0.091 RESID 457 (W): H 8.718 8.718 8.955 -0.237 RESID 458 (E): HA 4.304 4.304 4.665 -0.361 RESID 458 (E): H 7.604 7.604 7.974 -0.370 RESID 459 (K): HA 2.839 2.839 3.895 -1.056 RESID 459 (K): H 8.167 8.167 8.512 -0.345 RESID 460 (P): HA 3.809 3.809 4.148 -0.339 RESID 461 (Q): HA 3.650 3.650 3.926 -0.276 RESID 461 (Q): H 8.329 8.329 8.659 -0.330 RESID 462 (E): HA 3.941 3.941 4.057 -0.116 RESID 462 (E): H 8.711 8.711 8.215 0.496 RESID 463 (L): HA 4.129 4.129 4.196 -0.067 RESID 463 (L): H 7.602 7.602 7.495 0.107 N HA C CA CB H RESID 430 (T): ----- -0.296 ----- ----- ----- 0.481 RESID 431 (A): ----- -0.015 ----- ----- ----- -0.200 RESID 432 (V): ----- -0.135 ----- ----- ----- -0.122 RESID 433 (S): ----- -0.265 ----- ----- ----- -0.393 RESID 434 (E): ----- -0.347 ----- ----- ----- 0.849 RESID 435 (W): ----- 0.237 ----- ----- ----- 0.008 RESID 436 (T): ----- -0.400 ----- ----- ----- 1.058 RESID 437 (E): ----- 0.035 ----- ----- ----- -0.338 RESID 438 (Y): ----- -0.028 ----- ----- ----- -0.118 RESID 439 (K): ----- 0.302 ----- ----- ----- -0.462 RESID 440 (T): ----- -0.225 ----- ----- ----- 0.582 RESID 441 (A): ----- -0.135 ----- ----- ----- -1.059 RESID 442 (D): ----- -0.148 ----- ----- ----- -0.376 RESID 443 (G): ----- ----- ----- ----- ----- -0.240 RESID 444 (K): ----- -0.413 ----- ----- ----- -0.231 RESID 445 (T): ----- -0.419 ----- ----- ----- -0.273 RESID 446 (Y): ----- -0.362 ----- ----- ----- 0.422 RESID 447 (Y): ----- -0.534 ----- ----- ----- -0.550 RESID 448 (Y): ----- 0.536 ----- ----- ----- 0.215 RESID 449 (N): ----- -0.853 ----- ----- ----- 0.247 RESID 450 (N): ----- -0.305 ----- ----- ----- -0.051 RESID 451 (R): ----- 0.060 ----- ----- ----- 0.540 RESID 452 (T): ----- -0.448 ----- ----- ----- -0.378 RESID 453 (L): ----- -0.162 ----- ----- ----- 0.338 RESID 454 (E): ----- -0.319 ----- ----- ----- -0.457 RESID 455 (S): ----- 0.332 ----- ----- ----- -0.559 RESID 456 (Y): ----- -0.314 ----- ----- ----- 0.293 RESID 457 (W): ----- -0.091 ----- ----- ----- -0.237 RESID 458 (E): ----- -0.361 ----- ----- ----- -0.370 RESID 459 (K): ----- -1.056 ----- ----- ----- -0.345 RESID 460 (P): ----- -0.339 ----- ----- ----- ----- RESID 461 (Q): ----- -0.276 ----- ----- ----- -0.330 RESID 462 (E): ----- -0.116 ----- ----- ----- 0.496 RESID 463 (L): ----- -0.067 ----- ----- ----- 0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 36 Average Difference: 0.175 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 34 Average Difference: 0.051 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.562 -0.411 RESID 429 (A): H 8.084 8.084 8.347 -0.263 RESID 430 (T): HA 4.104 4.104 4.393 -0.289 RESID 430 (T): H 8.025 8.025 8.136 -0.111 RESID 431 (A): HA 4.150 4.150 4.702 -0.552 RESID 431 (A): H 8.168 8.168 7.560 0.608 RESID 432 (V): HA 3.896 3.896 3.965 -0.069 RESID 432 (V): H 8.028 8.028 8.538 -0.510 RESID 433 (S): HA 4.294 4.294 4.517 -0.223 RESID 433 (S): H 8.212 8.212 8.010 0.202 RESID 434 (E): HA 3.918 3.918 4.530 -0.612 RESID 434 (E): H 8.569 8.569 8.640 -0.071 RESID 435 (W): HA 5.252 5.252 5.221 0.031 RESID 435 (W): H 7.924 7.924 8.097 -0.173 RESID 436 (T): HA 4.330 4.330 4.686 -0.356 RESID 436 (T): H 9.391 9.391 9.204 0.187 RESID 437 (E): HA 4.263 4.263 4.486 -0.223 RESID 437 (E): H 8.381 8.381 8.706 -0.325 RESID 438 (Y): HA 4.356 4.356 4.426 -0.070 RESID 438 (Y): H 8.311 8.311 8.161 0.150 RESID 439 (K): HA 5.275 5.275 4.483 0.792 RESID 439 (K): H 8.003 8.003 8.496 -0.493 RESID 440 (T): HA 4.465 4.465 4.576 -0.111 RESID 440 (T): H 9.101 9.101 7.978 1.123 RESID 441 (A): HA 3.977 3.977 4.061 -0.084 RESID 441 (A): H 7.822 7.822 8.792 -0.970 RESID 442 (D): HA 4.475 4.475 4.550 -0.075 RESID 442 (D): H 7.910 7.910 7.962 -0.052 RESID 443 (G): H 7.817 7.817 7.975 -0.158 RESID 444 (K): HA 4.363 4.363 4.695 -0.332 RESID 444 (K): H 7.760 7.760 8.339 -0.579 RESID 445 (T): HA 4.807 4.807 4.852 -0.045 RESID 445 (T): H 8.531 8.531 8.535 -0.004 RESID 446 (Y): HA 4.616 4.616 4.701 -0.085 RESID 446 (Y): H 8.575 8.575 7.865 0.710 RESID 447 (Y): HA 4.836 4.836 5.083 -0.247 RESID 447 (Y): H 8.820 8.820 9.203 -0.383 RESID 448 (Y): HA 5.294 5.294 5.094 0.200 RESID 448 (Y): H 9.355 9.355 9.638 -0.283 RESID 449 (N): HA 4.179 4.179 4.684 -0.505 RESID 449 (N): H 8.224 8.224 8.383 -0.159 RESID 450 (N): HA 4.014 4.014 4.514 -0.500 RESID 450 (N): H 8.494 8.494 8.142 0.352 RESID 451 (R): HA 4.106 4.106 4.285 -0.179 RESID 451 (R): H 8.352 8.352 8.634 -0.282 RESID 452 (T): HA 3.851 3.851 4.310 -0.459 RESID 452 (T): H 7.881 7.881 7.824 0.057 RESID 453 (L): HA 3.572 3.572 3.590 -0.018 RESID 453 (L): H 7.764 7.764 7.660 0.104 RESID 454 (E): HA 4.132 4.132 4.398 -0.266 RESID 454 (E): H 6.840 6.840 7.219 -0.379 RESID 455 (S): HA 5.562 5.562 4.864 0.698 RESID 455 (S): H 7.943 7.943 8.774 -0.831 RESID 456 (Y): HA 4.627 4.627 4.883 -0.256 RESID 456 (Y): H 9.218 9.218 9.266 -0.048 RESID 457 (W): HA 4.794 4.794 4.833 -0.039 RESID 457 (W): H 8.718 8.718 8.920 -0.202 RESID 458 (E): HA 4.304 4.304 4.784 -0.480 RESID 458 (E): H 7.604 7.604 8.281 -0.677 RESID 459 (K): HA 2.839 2.839 3.864 -1.025 RESID 459 (K): H 8.167 8.167 8.493 -0.326 RESID 460 (P): HA 3.809 3.809 4.133 -0.324 RESID 461 (Q): HA 3.650 3.650 3.874 -0.224 RESID 461 (Q): H 8.329 8.329 8.596 -0.267 RESID 462 (E): HA 3.941 3.941 4.022 -0.081 RESID 462 (E): H 8.711 8.711 7.928 0.783 RESID 463 (L): HA 4.129 4.129 4.041 0.088 RESID 463 (L): H 7.602 7.602 7.209 0.393 N HA C CA CB H RESID 430 (T): ----- -0.289 ----- ----- ----- -0.111 RESID 431 (A): ----- -0.552 ----- ----- ----- 0.608 RESID 432 (V): ----- -0.069 ----- ----- ----- -0.510 RESID 433 (S): ----- -0.223 ----- ----- ----- 0.202 RESID 434 (E): ----- -0.612 ----- ----- ----- -0.071 RESID 435 (W): ----- 0.031 ----- ----- ----- -0.173 RESID 436 (T): ----- -0.356 ----- ----- ----- 0.187 RESID 437 (E): ----- -0.223 ----- ----- ----- -0.325 RESID 438 (Y): ----- -0.070 ----- ----- ----- 0.150 RESID 439 (K): ----- 0.792 ----- ----- ----- -0.493 RESID 440 (T): ----- -0.111 ----- ----- ----- 1.123 RESID 441 (A): ----- -0.084 ----- ----- ----- -0.970 RESID 442 (D): ----- -0.075 ----- ----- ----- -0.052 RESID 443 (G): ----- ----- ----- ----- ----- -0.158 RESID 444 (K): ----- -0.332 ----- ----- ----- -0.579 RESID 445 (T): ----- -0.045 ----- ----- ----- -0.004 RESID 446 (Y): ----- -0.085 ----- ----- ----- 0.710 RESID 447 (Y): ----- -0.247 ----- ----- ----- -0.383 RESID 448 (Y): ----- 0.200 ----- ----- ----- -0.283 RESID 449 (N): ----- -0.505 ----- ----- ----- -0.159 RESID 450 (N): ----- -0.500 ----- ----- ----- 0.352 RESID 451 (R): ----- -0.179 ----- ----- ----- -0.282 RESID 452 (T): ----- -0.459 ----- ----- ----- 0.057 RESID 453 (L): ----- -0.018 ----- ----- ----- 0.104 RESID 454 (E): ----- -0.266 ----- ----- ----- -0.379 RESID 455 (S): ----- 0.698 ----- ----- ----- -0.831 RESID 456 (Y): ----- -0.256 ----- ----- ----- -0.048 RESID 457 (W): ----- -0.039 ----- ----- ----- -0.202 RESID 458 (E): ----- -0.480 ----- ----- ----- -0.677 RESID 459 (K): ----- -1.025 ----- ----- ----- -0.326 RESID 460 (P): ----- -0.324 ----- ----- ----- ----- RESID 461 (Q): ----- -0.224 ----- ----- ----- -0.267 RESID 462 (E): ----- -0.081 ----- ----- ----- 0.783 RESID 463 (L): ----- 0.088 ----- ----- ----- 0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 36 Average Difference: 0.165 +/- 0.342 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 34 Average Difference: 0.085 +/- 0.453 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.556 -0.405 RESID 429 (A): H 8.084 8.084 8.291 -0.207 RESID 430 (T): HA 4.104 4.104 4.263 -0.159 RESID 430 (T): H 8.025 8.025 8.090 -0.065 RESID 431 (A): HA 4.150 4.150 4.560 -0.410 RESID 431 (A): H 8.168 8.168 7.863 0.305 RESID 432 (V): HA 3.896 3.896 4.122 -0.226 RESID 432 (V): H 8.028 8.028 8.422 -0.394 RESID 433 (S): HA 4.294 4.294 4.648 -0.354 RESID 433 (S): H 8.212 8.212 8.058 0.154 RESID 434 (E): HA 3.918 3.918 4.229 -0.311 RESID 434 (E): H 8.569 8.569 8.556 0.013 RESID 435 (W): HA 5.252 5.252 5.113 0.139 RESID 435 (W): H 7.924 7.924 7.823 0.101 RESID 436 (T): HA 4.330 4.330 4.697 -0.367 RESID 436 (T): H 9.391 9.391 9.132 0.259 RESID 437 (E): HA 4.263 4.263 4.382 -0.119 RESID 437 (E): H 8.381 8.381 8.683 -0.302 RESID 438 (Y): HA 4.356 4.356 4.380 -0.024 RESID 438 (Y): H 8.311 8.311 8.162 0.149 RESID 439 (K): HA 5.275 5.275 4.611 0.664 RESID 439 (K): H 8.003 8.003 8.484 -0.481 RESID 440 (T): HA 4.465 4.465 4.599 -0.134 RESID 440 (T): H 9.101 9.101 8.755 0.346 RESID 441 (A): HA 3.977 3.977 4.089 -0.112 RESID 441 (A): H 7.822 7.822 8.735 -0.913 RESID 442 (D): HA 4.475 4.475 4.577 -0.102 RESID 442 (D): H 7.910 7.910 7.991 -0.081 RESID 443 (G): H 7.817 7.817 7.992 -0.175 RESID 444 (K): HA 4.363 4.363 4.775 -0.412 RESID 444 (K): H 7.760 7.760 8.062 -0.302 RESID 445 (T): HA 4.807 4.807 5.311 -0.504 RESID 445 (T): H 8.531 8.531 8.797 -0.266 RESID 446 (Y): HA 4.616 4.616 4.689 -0.073 RESID 446 (Y): H 8.575 8.575 7.958 0.617 RESID 447 (Y): HA 4.836 4.836 4.854 -0.018 RESID 447 (Y): H 8.820 8.820 9.274 -0.454 RESID 448 (Y): HA 5.294 5.294 5.133 0.161 RESID 448 (Y): H 9.355 9.355 9.498 -0.143 RESID 449 (N): HA 4.179 4.179 4.790 -0.611 RESID 449 (N): H 8.224 8.224 8.645 -0.421 RESID 450 (N): HA 4.014 4.014 4.596 -0.582 RESID 450 (N): H 8.494 8.494 8.685 -0.191 RESID 451 (R): HA 4.106 4.106 4.240 -0.134 RESID 451 (R): H 8.352 8.352 7.380 0.972 RESID 452 (T): HA 3.851 3.851 4.393 -0.542 RESID 452 (T): H 7.881 7.881 8.332 -0.451 RESID 453 (L): HA 3.572 3.572 3.491 0.081 RESID 453 (L): H 7.764 7.764 7.875 -0.111 RESID 454 (E): HA 4.132 4.132 4.212 -0.080 RESID 454 (E): H 6.840 6.840 7.016 -0.176 RESID 455 (S): HA 5.562 5.562 5.221 0.341 RESID 455 (S): H 7.943 7.943 8.427 -0.484 RESID 456 (Y): HA 4.627 4.627 4.882 -0.255 RESID 456 (Y): H 9.218 9.218 9.070 0.148 RESID 457 (W): HA 4.794 4.794 4.904 -0.110 RESID 457 (W): H 8.718 8.718 8.835 -0.117 RESID 458 (E): HA 4.304 4.304 4.546 -0.242 RESID 458 (E): H 7.604 7.604 7.947 -0.343 RESID 459 (K): HA 2.839 2.839 3.450 -0.611 RESID 459 (K): H 8.167 8.167 8.273 -0.106 RESID 460 (P): HA 3.809 3.809 4.170 -0.361 RESID 461 (Q): HA 3.650 3.650 4.043 -0.393 RESID 461 (Q): H 8.329 8.329 8.625 -0.296 RESID 462 (E): HA 3.941 3.941 4.210 -0.269 RESID 462 (E): H 8.711 8.711 8.491 0.220 RESID 463 (L): HA 4.129 4.129 4.220 -0.091 RESID 463 (L): H 7.602 7.602 7.467 0.135 N HA C CA CB H RESID 430 (T): ----- -0.159 ----- ----- ----- -0.065 RESID 431 (A): ----- -0.410 ----- ----- ----- 0.305 RESID 432 (V): ----- -0.226 ----- ----- ----- -0.394 RESID 433 (S): ----- -0.354 ----- ----- ----- 0.154 RESID 434 (E): ----- -0.311 ----- ----- ----- 0.013 RESID 435 (W): ----- 0.139 ----- ----- ----- 0.101 RESID 436 (T): ----- -0.367 ----- ----- ----- 0.259 RESID 437 (E): ----- -0.119 ----- ----- ----- -0.302 RESID 438 (Y): ----- -0.024 ----- ----- ----- 0.149 RESID 439 (K): ----- 0.664 ----- ----- ----- -0.481 RESID 440 (T): ----- -0.134 ----- ----- ----- 0.346 RESID 441 (A): ----- -0.112 ----- ----- ----- -0.913 RESID 442 (D): ----- -0.102 ----- ----- ----- -0.081 RESID 443 (G): ----- ----- ----- ----- ----- -0.175 RESID 444 (K): ----- -0.412 ----- ----- ----- -0.302 RESID 445 (T): ----- -0.504 ----- ----- ----- -0.266 RESID 446 (Y): ----- -0.073 ----- ----- ----- 0.617 RESID 447 (Y): ----- -0.018 ----- ----- ----- -0.454 RESID 448 (Y): ----- 0.161 ----- ----- ----- -0.143 RESID 449 (N): ----- -0.611 ----- ----- ----- -0.421 RESID 450 (N): ----- -0.582 ----- ----- ----- -0.191 RESID 451 (R): ----- -0.134 ----- ----- ----- 0.972 RESID 452 (T): ----- -0.542 ----- ----- ----- -0.451 RESID 453 (L): ----- 0.081 ----- ----- ----- -0.111 RESID 454 (E): ----- -0.080 ----- ----- ----- -0.176 RESID 455 (S): ----- 0.341 ----- ----- ----- -0.484 RESID 456 (Y): ----- -0.255 ----- ----- ----- 0.148 RESID 457 (W): ----- -0.110 ----- ----- ----- -0.117 RESID 458 (E): ----- -0.242 ----- ----- ----- -0.343 RESID 459 (K): ----- -0.611 ----- ----- ----- -0.106 RESID 460 (P): ----- -0.361 ----- ----- ----- ----- RESID 461 (Q): ----- -0.393 ----- ----- ----- -0.296 RESID 462 (E): ----- -0.269 ----- ----- ----- 0.220 RESID 463 (L): ----- -0.091 ----- ----- ----- 0.135 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 36 Average Difference: 0.176 +/- 0.284 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 34 Average Difference: 0.090 +/- 0.356 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.596 -0.445 RESID 429 (A): H 8.084 8.084 8.275 -0.191 RESID 430 (T): HA 4.104 4.104 4.397 -0.293 RESID 430 (T): H 8.025 8.025 8.162 -0.137 RESID 431 (A): HA 4.150 4.150 3.918 0.232 RESID 431 (A): H 8.168 8.168 9.122 -0.954 RESID 432 (V): HA 3.896 3.896 3.691 0.205 RESID 432 (V): H 8.028 8.028 9.166 -1.138 RESID 433 (S): HA 4.294 4.294 4.321 -0.027 RESID 433 (S): H 8.212 8.212 8.358 -0.146 RESID 434 (E): HA 3.918 3.918 4.233 -0.315 RESID 434 (E): H 8.569 8.569 8.383 0.186 RESID 435 (W): HA 5.252 5.252 5.022 0.230 RESID 435 (W): H 7.924 7.924 7.315 0.609 RESID 436 (T): HA 4.330 4.330 4.547 -0.217 RESID 436 (T): H 9.391 9.391 8.899 0.492 RESID 437 (E): HA 4.263 4.263 4.388 -0.125 RESID 437 (E): H 8.381 8.381 8.624 -0.243 RESID 438 (Y): HA 4.356 4.356 4.405 -0.049 RESID 438 (Y): H 8.311 8.311 8.322 -0.011 RESID 439 (K): HA 5.275 5.275 4.859 0.416 RESID 439 (K): H 8.003 8.003 8.255 -0.252 RESID 440 (T): HA 4.465 4.465 4.677 -0.212 RESID 440 (T): H 9.101 9.101 8.731 0.370 RESID 441 (A): HA 3.977 3.977 4.090 -0.113 RESID 441 (A): H 7.822 7.822 8.929 -1.107 RESID 442 (D): HA 4.475 4.475 4.571 -0.096 RESID 442 (D): H 7.910 7.910 8.101 -0.191 RESID 443 (G): H 7.817 7.817 8.115 -0.298 RESID 444 (K): HA 4.363 4.363 4.719 -0.356 RESID 444 (K): H 7.760 7.760 8.103 -0.343 RESID 445 (T): HA 4.807 4.807 5.035 -0.228 RESID 445 (T): H 8.531 8.531 8.688 -0.157 RESID 446 (Y): HA 4.616 4.616 4.798 -0.182 RESID 446 (Y): H 8.575 8.575 7.864 0.711 RESID 447 (Y): HA 4.836 4.836 4.967 -0.131 RESID 447 (Y): H 8.820 8.820 9.150 -0.330 RESID 448 (Y): HA 5.294 5.294 5.195 0.099 RESID 448 (Y): H 9.355 9.355 9.413 -0.058 RESID 449 (N): HA 4.179 4.179 4.781 -0.602 RESID 449 (N): H 8.224 8.224 8.435 -0.211 RESID 450 (N): HA 4.014 4.014 4.141 -0.127 RESID 450 (N): H 8.494 8.494 8.049 0.445 RESID 451 (R): HA 4.106 4.106 4.295 -0.189 RESID 451 (R): H 8.352 8.352 7.517 0.835 RESID 452 (T): HA 3.851 3.851 4.206 -0.355 RESID 452 (T): H 7.881 7.881 8.388 -0.507 RESID 453 (L): HA 3.572 3.572 3.885 -0.313 RESID 453 (L): H 7.764 7.764 7.533 0.231 RESID 454 (E): HA 4.132 4.132 4.642 -0.510 RESID 454 (E): H 6.840 6.840 7.345 -0.505 RESID 455 (S): HA 5.562 5.562 5.143 0.419 RESID 455 (S): H 7.943 7.943 8.871 -0.928 RESID 456 (Y): HA 4.627 4.627 4.895 -0.268 RESID 456 (Y): H 9.218 9.218 9.118 0.100 RESID 457 (W): HA 4.794 4.794 4.756 0.038 RESID 457 (W): H 8.718 8.718 9.006 -0.288 RESID 458 (E): HA 4.304 4.304 4.666 -0.362 RESID 458 (E): H 7.604 7.604 7.858 -0.254 RESID 459 (K): HA 2.839 2.839 4.442 -1.603 RESID 459 (K): H 8.167 8.167 8.542 -0.375 RESID 460 (P): HA 3.809 3.809 4.336 -0.527 RESID 461 (Q): HA 3.650 3.650 4.031 -0.381 RESID 461 (Q): H 8.329 8.329 8.548 -0.219 RESID 462 (E): HA 3.941 3.941 4.246 -0.305 RESID 462 (E): H 8.711 8.711 8.424 0.287 RESID 463 (L): HA 4.129 4.129 4.371 -0.242 RESID 463 (L): H 7.602 7.602 7.013 0.589 N HA C CA CB H RESID 430 (T): ----- -0.293 ----- ----- ----- -0.137 RESID 431 (A): ----- 0.232 ----- ----- ----- -0.954 RESID 432 (V): ----- 0.205 ----- ----- ----- -1.138 RESID 433 (S): ----- -0.027 ----- ----- ----- -0.146 RESID 434 (E): ----- -0.315 ----- ----- ----- 0.186 RESID 435 (W): ----- 0.230 ----- ----- ----- 0.609 RESID 436 (T): ----- -0.217 ----- ----- ----- 0.492 RESID 437 (E): ----- -0.125 ----- ----- ----- -0.243 RESID 438 (Y): ----- -0.049 ----- ----- ----- -0.011 RESID 439 (K): ----- 0.416 ----- ----- ----- -0.252 RESID 440 (T): ----- -0.212 ----- ----- ----- 0.370 RESID 441 (A): ----- -0.113 ----- ----- ----- -1.107 RESID 442 (D): ----- -0.096 ----- ----- ----- -0.191 RESID 443 (G): ----- ----- ----- ----- ----- -0.298 RESID 444 (K): ----- -0.356 ----- ----- ----- -0.343 RESID 445 (T): ----- -0.228 ----- ----- ----- -0.157 RESID 446 (Y): ----- -0.182 ----- ----- ----- 0.711 RESID 447 (Y): ----- -0.131 ----- ----- ----- -0.330 RESID 448 (Y): ----- 0.099 ----- ----- ----- -0.058 RESID 449 (N): ----- -0.602 ----- ----- ----- -0.211 RESID 450 (N): ----- -0.127 ----- ----- ----- 0.445 RESID 451 (R): ----- -0.189 ----- ----- ----- 0.835 RESID 452 (T): ----- -0.355 ----- ----- ----- -0.507 RESID 453 (L): ----- -0.313 ----- ----- ----- 0.231 RESID 454 (E): ----- -0.510 ----- ----- ----- -0.505 RESID 455 (S): ----- 0.419 ----- ----- ----- -0.928 RESID 456 (Y): ----- -0.268 ----- ----- ----- 0.100 RESID 457 (W): ----- 0.038 ----- ----- ----- -0.288 RESID 458 (E): ----- -0.362 ----- ----- ----- -0.254 RESID 459 (K): ----- -1.603 ----- ----- ----- -0.375 RESID 460 (P): ----- -0.527 ----- ----- ----- ----- RESID 461 (Q): ----- -0.381 ----- ----- ----- -0.219 RESID 462 (E): ----- -0.305 ----- ----- ----- 0.287 RESID 463 (L): ----- -0.242 ----- ----- ----- 0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 36 Average Difference: 0.188 +/- 0.354 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 34 Average Difference: 0.117 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.662 -0.511 RESID 429 (A): H 8.084 8.084 8.246 -0.162 RESID 430 (T): HA 4.104 4.104 4.371 -0.267 RESID 430 (T): H 8.025 8.025 8.385 -0.360 RESID 431 (A): HA 4.150 4.150 4.277 -0.127 RESID 431 (A): H 8.168 8.168 8.509 -0.341 RESID 432 (V): HA 3.896 3.896 4.160 -0.264 RESID 432 (V): H 8.028 8.028 8.365 -0.337 RESID 433 (S): HA 4.294 4.294 4.535 -0.241 RESID 433 (S): H 8.212 8.212 8.155 0.057 RESID 434 (E): HA 3.918 3.918 4.408 -0.490 RESID 434 (E): H 8.569 8.569 8.349 0.220 RESID 435 (W): HA 5.252 5.252 5.197 0.055 RESID 435 (W): H 7.924 7.924 7.751 0.173 RESID 436 (T): HA 4.330 4.330 4.574 -0.244 RESID 436 (T): H 9.391 9.391 9.131 0.260 RESID 437 (E): HA 4.263 4.263 4.517 -0.254 RESID 437 (E): H 8.381 8.381 8.757 -0.376 RESID 438 (Y): HA 4.356 4.356 4.403 -0.047 RESID 438 (Y): H 8.311 8.311 8.075 0.236 RESID 439 (K): HA 5.275 5.275 4.815 0.460 RESID 439 (K): H 8.003 8.003 8.469 -0.466 RESID 440 (T): HA 4.465 4.465 4.588 -0.123 RESID 440 (T): H 9.101 9.101 8.686 0.415 RESID 441 (A): HA 3.977 3.977 4.116 -0.139 RESID 441 (A): H 7.822 7.822 8.713 -0.891 RESID 442 (D): HA 4.475 4.475 4.550 -0.075 RESID 442 (D): H 7.910 7.910 8.173 -0.263 RESID 443 (G): H 7.817 7.817 8.189 -0.372 RESID 444 (K): HA 4.363 4.363 4.759 -0.396 RESID 444 (K): H 7.760 7.760 8.319 -0.559 RESID 445 (T): HA 4.807 4.807 5.192 -0.385 RESID 445 (T): H 8.531 8.531 8.784 -0.253 RESID 446 (Y): HA 4.616 4.616 4.708 -0.092 RESID 446 (Y): H 8.575 8.575 7.831 0.744 RESID 447 (Y): HA 4.836 4.836 4.758 0.077 RESID 447 (Y): H 8.820 8.820 9.250 -0.430 RESID 448 (Y): HA 5.294 5.294 5.330 -0.036 RESID 448 (Y): H 9.355 9.355 9.366 -0.011 RESID 449 (N): HA 4.179 4.179 4.602 -0.423 RESID 449 (N): H 8.224 8.224 8.484 -0.260 RESID 450 (N): HA 4.014 4.014 4.578 -0.564 RESID 450 (N): H 8.494 8.494 8.431 0.063 RESID 451 (R): HA 4.106 4.106 4.134 -0.028 RESID 451 (R): H 8.352 8.352 7.527 0.825 RESID 452 (T): HA 3.851 3.851 4.410 -0.559 RESID 452 (T): H 7.881 7.881 8.325 -0.444 RESID 453 (L): HA 3.572 3.572 3.488 0.084 RESID 453 (L): H 7.764 7.764 7.628 0.136 RESID 454 (E): HA 4.132 4.132 4.298 -0.166 RESID 454 (E): H 6.840 6.840 7.156 -0.316 RESID 455 (S): HA 5.562 5.562 5.362 0.200 RESID 455 (S): H 7.943 7.943 8.532 -0.589 RESID 456 (Y): HA 4.627 4.627 4.888 -0.261 RESID 456 (Y): H 9.218 9.218 9.218 0.000 RESID 457 (W): HA 4.794 4.794 4.919 -0.125 RESID 457 (W): H 8.718 8.718 9.030 -0.312 RESID 458 (E): HA 4.304 4.304 4.685 -0.381 RESID 458 (E): H 7.604 7.604 8.314 -0.710 RESID 459 (K): HA 2.839 2.839 3.792 -0.953 RESID 459 (K): H 8.167 8.167 8.419 -0.252 RESID 460 (P): HA 3.809 3.809 4.236 -0.427 RESID 461 (Q): HA 3.650 3.650 3.944 -0.294 RESID 461 (Q): H 8.329 8.329 8.428 -0.099 RESID 462 (E): HA 3.941 3.941 4.045 -0.104 RESID 462 (E): H 8.711 8.711 8.203 0.508 RESID 463 (L): HA 4.129 4.129 4.016 0.113 RESID 463 (L): H 7.602 7.602 7.243 0.359 N HA C CA CB H RESID 430 (T): ----- -0.267 ----- ----- ----- -0.360 RESID 431 (A): ----- -0.127 ----- ----- ----- -0.341 RESID 432 (V): ----- -0.264 ----- ----- ----- -0.337 RESID 433 (S): ----- -0.241 ----- ----- ----- 0.057 RESID 434 (E): ----- -0.490 ----- ----- ----- 0.220 RESID 435 (W): ----- 0.055 ----- ----- ----- 0.173 RESID 436 (T): ----- -0.244 ----- ----- ----- 0.260 RESID 437 (E): ----- -0.254 ----- ----- ----- -0.376 RESID 438 (Y): ----- -0.047 ----- ----- ----- 0.236 RESID 439 (K): ----- 0.460 ----- ----- ----- -0.466 RESID 440 (T): ----- -0.123 ----- ----- ----- 0.415 RESID 441 (A): ----- -0.139 ----- ----- ----- -0.891 RESID 442 (D): ----- -0.075 ----- ----- ----- -0.263 RESID 443 (G): ----- ----- ----- ----- ----- -0.372 RESID 444 (K): ----- -0.396 ----- ----- ----- -0.559 RESID 445 (T): ----- -0.385 ----- ----- ----- -0.253 RESID 446 (Y): ----- -0.092 ----- ----- ----- 0.744 RESID 447 (Y): ----- 0.077 ----- ----- ----- -0.430 RESID 448 (Y): ----- -0.036 ----- ----- ----- -0.011 RESID 449 (N): ----- -0.423 ----- ----- ----- -0.260 RESID 450 (N): ----- -0.564 ----- ----- ----- 0.063 RESID 451 (R): ----- -0.028 ----- ----- ----- 0.825 RESID 452 (T): ----- -0.559 ----- ----- ----- -0.444 RESID 453 (L): ----- 0.084 ----- ----- ----- 0.136 RESID 454 (E): ----- -0.166 ----- ----- ----- -0.316 RESID 455 (S): ----- 0.200 ----- ----- ----- -0.589 RESID 456 (Y): ----- -0.261 ----- ----- ----- 0.000 RESID 457 (W): ----- -0.125 ----- ----- ----- -0.312 RESID 458 (E): ----- -0.381 ----- ----- ----- -0.710 RESID 459 (K): ----- -0.953 ----- ----- ----- -0.252 RESID 460 (P): ----- -0.427 ----- ----- ----- ----- RESID 461 (Q): ----- -0.294 ----- ----- ----- -0.099 RESID 462 (E): ----- -0.104 ----- ----- ----- 0.508 RESID 463 (L): ----- 0.113 ----- ----- ----- 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 36 Average Difference: 0.186 +/- 0.277 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: 0.112 +/- 0.400 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.564 -0.413 RESID 429 (A): H 8.084 8.084 8.315 -0.231 RESID 430 (T): HA 4.104 4.104 4.204 -0.100 RESID 430 (T): H 8.025 8.025 7.817 0.208 RESID 431 (A): HA 4.150 4.150 4.658 -0.508 RESID 431 (A): H 8.168 8.168 8.514 -0.346 RESID 432 (V): HA 3.896 3.896 4.052 -0.156 RESID 432 (V): H 8.028 8.028 8.586 -0.558 RESID 433 (S): HA 4.294 4.294 4.763 -0.469 RESID 433 (S): H 8.212 8.212 8.724 -0.512 RESID 434 (E): HA 3.918 3.918 4.107 -0.189 RESID 434 (E): H 8.569 8.569 8.598 -0.029 RESID 435 (W): HA 5.252 5.252 4.592 0.660 RESID 435 (W): H 7.924 7.924 7.879 0.045 RESID 436 (T): HA 4.330 4.330 4.682 -0.352 RESID 436 (T): H 9.391 9.391 8.679 0.712 RESID 437 (E): HA 4.263 4.263 4.356 -0.093 RESID 437 (E): H 8.381 8.381 8.604 -0.223 RESID 438 (Y): HA 4.356 4.356 4.285 0.071 RESID 438 (Y): H 8.311 8.311 8.278 0.033 RESID 439 (K): HA 5.275 5.275 5.125 0.150 RESID 439 (K): H 8.003 8.003 8.431 -0.428 RESID 440 (T): HA 4.465 4.465 4.684 -0.219 RESID 440 (T): H 9.101 9.101 8.437 0.664 RESID 441 (A): HA 3.977 3.977 4.145 -0.168 RESID 441 (A): H 7.822 7.822 8.719 -0.897 RESID 442 (D): HA 4.475 4.475 4.556 -0.081 RESID 442 (D): H 7.910 7.910 8.122 -0.212 RESID 443 (G): H 7.817 7.817 7.893 -0.076 RESID 444 (K): HA 4.363 4.363 4.778 -0.415 RESID 444 (K): H 7.760 7.760 7.784 -0.024 RESID 445 (T): HA 4.807 4.807 5.139 -0.332 RESID 445 (T): H 8.531 8.531 8.857 -0.326 RESID 446 (Y): HA 4.616 4.616 4.887 -0.271 RESID 446 (Y): H 8.575 8.575 8.032 0.543 RESID 447 (Y): HA 4.836 4.836 5.020 -0.184 RESID 447 (Y): H 8.820 8.820 9.226 -0.406 RESID 448 (Y): HA 5.294 5.294 5.414 -0.120 RESID 448 (Y): H 9.355 9.355 9.544 -0.189 RESID 449 (N): HA 4.179 4.179 4.882 -0.703 RESID 449 (N): H 8.224 8.224 8.669 -0.445 RESID 450 (N): HA 4.014 4.014 4.057 -0.043 RESID 450 (N): H 8.494 8.494 8.212 0.282 RESID 451 (R): HA 4.106 4.106 4.226 -0.120 RESID 451 (R): H 8.352 8.352 8.536 -0.184 RESID 452 (T): HA 3.851 3.851 4.277 -0.426 RESID 452 (T): H 7.881 7.881 7.639 0.242 RESID 453 (L): HA 3.572 3.572 3.949 -0.377 RESID 453 (L): H 7.764 7.764 7.600 0.164 RESID 454 (E): HA 4.132 4.132 4.488 -0.356 RESID 454 (E): H 6.840 6.840 7.270 -0.430 RESID 455 (S): HA 5.562 5.562 5.499 0.063 RESID 455 (S): H 7.943 7.943 8.634 -0.691 RESID 456 (Y): HA 4.627 4.627 4.913 -0.286 RESID 456 (Y): H 9.218 9.218 9.102 0.116 RESID 457 (W): HA 4.794 4.794 4.896 -0.102 RESID 457 (W): H 8.718 8.718 8.834 -0.116 RESID 458 (E): HA 4.304 4.304 4.624 -0.320 RESID 458 (E): H 7.604 7.604 8.241 -0.637 RESID 459 (K): HA 2.839 2.839 3.911 -1.072 RESID 459 (K): H 8.167 8.167 8.408 -0.241 RESID 460 (P): HA 3.809 3.809 4.266 -0.457 RESID 461 (Q): HA 3.650 3.650 4.006 -0.356 RESID 461 (Q): H 8.329 8.329 8.540 -0.211 RESID 462 (E): HA 3.941 3.941 4.118 -0.177 RESID 462 (E): H 8.711 8.711 8.267 0.444 RESID 463 (L): HA 4.129 4.129 4.199 -0.070 RESID 463 (L): H 7.602 7.602 7.518 0.084 N HA C CA CB H RESID 430 (T): ----- -0.100 ----- ----- ----- 0.208 RESID 431 (A): ----- -0.508 ----- ----- ----- -0.346 RESID 432 (V): ----- -0.156 ----- ----- ----- -0.558 RESID 433 (S): ----- -0.469 ----- ----- ----- -0.512 RESID 434 (E): ----- -0.189 ----- ----- ----- -0.029 RESID 435 (W): ----- 0.660 ----- ----- ----- 0.045 RESID 436 (T): ----- -0.352 ----- ----- ----- 0.712 RESID 437 (E): ----- -0.093 ----- ----- ----- -0.223 RESID 438 (Y): ----- 0.071 ----- ----- ----- 0.033 RESID 439 (K): ----- 0.150 ----- ----- ----- -0.428 RESID 440 (T): ----- -0.219 ----- ----- ----- 0.664 RESID 441 (A): ----- -0.168 ----- ----- ----- -0.897 RESID 442 (D): ----- -0.081 ----- ----- ----- -0.212 RESID 443 (G): ----- ----- ----- ----- ----- -0.076 RESID 444 (K): ----- -0.415 ----- ----- ----- -0.024 RESID 445 (T): ----- -0.332 ----- ----- ----- -0.326 RESID 446 (Y): ----- -0.271 ----- ----- ----- 0.543 RESID 447 (Y): ----- -0.184 ----- ----- ----- -0.406 RESID 448 (Y): ----- -0.120 ----- ----- ----- -0.189 RESID 449 (N): ----- -0.703 ----- ----- ----- -0.445 RESID 450 (N): ----- -0.043 ----- ----- ----- 0.282 RESID 451 (R): ----- -0.120 ----- ----- ----- -0.184 RESID 452 (T): ----- -0.426 ----- ----- ----- 0.242 RESID 453 (L): ----- -0.377 ----- ----- ----- 0.164 RESID 454 (E): ----- -0.356 ----- ----- ----- -0.430 RESID 455 (S): ----- 0.063 ----- ----- ----- -0.691 RESID 456 (Y): ----- -0.286 ----- ----- ----- 0.116 RESID 457 (W): ----- -0.102 ----- ----- ----- -0.116 RESID 458 (E): ----- -0.320 ----- ----- ----- -0.637 RESID 459 (K): ----- -1.072 ----- ----- ----- -0.241 RESID 460 (P): ----- -0.457 ----- ----- ----- ----- RESID 461 (Q): ----- -0.356 ----- ----- ----- -0.211 RESID 462 (E): ----- -0.177 ----- ----- ----- 0.444 RESID 463 (L): ----- -0.070 ----- ----- ----- 0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 36 Average Difference: 0.216 +/- 0.291 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 34 Average Difference: 0.114 +/- 0.381 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.570 -0.419 RESID 429 (A): H 8.084 8.084 8.762 -0.678 RESID 430 (T): HA 4.104 4.104 4.125 -0.021 RESID 430 (T): H 8.025 8.025 7.875 0.150 RESID 431 (A): HA 4.150 4.150 4.592 -0.442 RESID 431 (A): H 8.168 8.168 7.827 0.341 RESID 432 (V): HA 3.896 3.896 4.218 -0.322 RESID 432 (V): H 8.028 8.028 8.803 -0.775 RESID 433 (S): HA 4.294 4.294 4.680 -0.386 RESID 433 (S): H 8.212 8.212 8.442 -0.230 RESID 434 (E): HA 3.918 3.918 4.257 -0.339 RESID 434 (E): H 8.569 8.569 7.903 0.666 RESID 435 (W): HA 5.252 5.252 5.198 0.054 RESID 435 (W): H 7.924 7.924 7.540 0.384 RESID 436 (T): HA 4.330 4.330 4.656 -0.326 RESID 436 (T): H 9.391 9.391 8.808 0.583 RESID 437 (E): HA 4.263 4.263 4.404 -0.141 RESID 437 (E): H 8.381 8.381 8.579 -0.198 RESID 438 (Y): HA 4.356 4.356 4.432 -0.076 RESID 438 (Y): H 8.311 8.311 8.016 0.295 RESID 439 (K): HA 5.275 5.275 4.842 0.433 RESID 439 (K): H 8.003 8.003 8.477 -0.474 RESID 440 (T): HA 4.465 4.465 4.669 -0.204 RESID 440 (T): H 9.101 9.101 8.896 0.205 RESID 441 (A): HA 3.977 3.977 4.134 -0.157 RESID 441 (A): H 7.822 7.822 8.803 -0.981 RESID 442 (D): HA 4.475 4.475 4.616 -0.141 RESID 442 (D): H 7.910 7.910 8.293 -0.383 RESID 443 (G): H 7.817 7.817 8.100 -0.283 RESID 444 (K): HA 4.363 4.363 4.802 -0.439 RESID 444 (K): H 7.760 7.760 7.770 -0.010 RESID 445 (T): HA 4.807 4.807 5.237 -0.430 RESID 445 (T): H 8.531 8.531 8.819 -0.288 RESID 446 (Y): HA 4.616 4.616 5.056 -0.440 RESID 446 (Y): H 8.575 8.575 7.997 0.578 RESID 447 (Y): HA 4.836 4.836 4.910 -0.074 RESID 447 (Y): H 8.820 8.820 9.310 -0.490 RESID 448 (Y): HA 5.294 5.294 5.107 0.187 RESID 448 (Y): H 9.355 9.355 9.474 -0.119 RESID 449 (N): HA 4.179 4.179 4.720 -0.541 RESID 449 (N): H 8.224 8.224 8.734 -0.510 RESID 450 (N): HA 4.014 4.014 4.777 -0.763 RESID 450 (N): H 8.494 8.494 8.339 0.155 RESID 451 (R): HA 4.106 4.106 4.329 -0.223 RESID 451 (R): H 8.352 8.352 7.735 0.617 RESID 452 (T): HA 3.851 3.851 4.399 -0.548 RESID 452 (T): H 7.881 7.881 8.376 -0.495 RESID 453 (L): HA 3.572 3.572 3.739 -0.167 RESID 453 (L): H 7.764 7.764 7.559 0.205 RESID 454 (E): HA 4.132 4.132 4.203 -0.071 RESID 454 (E): H 6.840 6.840 7.306 -0.466 RESID 455 (S): HA 5.562 5.562 4.744 0.818 RESID 455 (S): H 7.943 7.943 8.727 -0.784 RESID 456 (Y): HA 4.627 4.627 4.813 -0.186 RESID 456 (Y): H 9.218 9.218 9.074 0.144 RESID 457 (W): HA 4.794 4.794 4.841 -0.047 RESID 457 (W): H 8.718 8.718 8.718 0.000 RESID 458 (E): HA 4.304 4.304 4.708 -0.404 RESID 458 (E): H 7.604 7.604 8.236 -0.632 RESID 459 (K): HA 2.839 2.839 4.239 -1.400 RESID 459 (K): H 8.167 8.167 8.511 -0.344 RESID 460 (P): HA 3.809 3.809 4.170 -0.361 RESID 461 (Q): HA 3.650 3.650 3.923 -0.273 RESID 461 (Q): H 8.329 8.329 8.710 -0.381 RESID 462 (E): HA 3.941 3.941 4.129 -0.188 RESID 462 (E): H 8.711 8.711 8.317 0.394 RESID 463 (L): HA 4.129 4.129 3.859 0.270 RESID 463 (L): H 7.602 7.602 7.190 0.412 N HA C CA CB H RESID 430 (T): ----- -0.021 ----- ----- ----- 0.150 RESID 431 (A): ----- -0.442 ----- ----- ----- 0.341 RESID 432 (V): ----- -0.322 ----- ----- ----- -0.775 RESID 433 (S): ----- -0.386 ----- ----- ----- -0.230 RESID 434 (E): ----- -0.339 ----- ----- ----- 0.666 RESID 435 (W): ----- 0.054 ----- ----- ----- 0.384 RESID 436 (T): ----- -0.326 ----- ----- ----- 0.583 RESID 437 (E): ----- -0.141 ----- ----- ----- -0.198 RESID 438 (Y): ----- -0.076 ----- ----- ----- 0.295 RESID 439 (K): ----- 0.433 ----- ----- ----- -0.474 RESID 440 (T): ----- -0.204 ----- ----- ----- 0.205 RESID 441 (A): ----- -0.157 ----- ----- ----- -0.981 RESID 442 (D): ----- -0.141 ----- ----- ----- -0.383 RESID 443 (G): ----- ----- ----- ----- ----- -0.283 RESID 444 (K): ----- -0.439 ----- ----- ----- -0.010 RESID 445 (T): ----- -0.430 ----- ----- ----- -0.288 RESID 446 (Y): ----- -0.440 ----- ----- ----- 0.578 RESID 447 (Y): ----- -0.074 ----- ----- ----- -0.490 RESID 448 (Y): ----- 0.187 ----- ----- ----- -0.119 RESID 449 (N): ----- -0.541 ----- ----- ----- -0.510 RESID 450 (N): ----- -0.763 ----- ----- ----- 0.155 RESID 451 (R): ----- -0.223 ----- ----- ----- 0.617 RESID 452 (T): ----- -0.548 ----- ----- ----- -0.495 RESID 453 (L): ----- -0.167 ----- ----- ----- 0.205 RESID 454 (E): ----- -0.071 ----- ----- ----- -0.466 RESID 455 (S): ----- 0.818 ----- ----- ----- -0.784 RESID 456 (Y): ----- -0.186 ----- ----- ----- 0.144 RESID 457 (W): ----- -0.047 ----- ----- ----- 0.000 RESID 458 (E): ----- -0.404 ----- ----- ----- -0.632 RESID 459 (K): ----- -1.400 ----- ----- ----- -0.344 RESID 460 (P): ----- -0.361 ----- ----- ----- ----- RESID 461 (Q): ----- -0.273 ----- ----- ----- -0.381 RESID 462 (E): ----- -0.188 ----- ----- ----- 0.394 RESID 463 (L): ----- 0.270 ----- ----- ----- 0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 36 Average Difference: 0.207 +/- 0.371 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 34 Average Difference: 0.100 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.738 -0.587 RESID 429 (A): H 8.084 8.084 8.050 0.034 RESID 430 (T): HA 4.104 4.104 4.294 -0.190 RESID 430 (T): H 8.025 8.025 8.663 -0.638 RESID 431 (A): HA 4.150 4.150 4.203 -0.053 RESID 431 (A): H 8.168 8.168 7.999 0.169 RESID 432 (V): HA 3.896 3.896 4.162 -0.266 RESID 432 (V): H 8.028 8.028 8.496 -0.468 RESID 433 (S): HA 4.294 4.294 4.575 -0.281 RESID 433 (S): H 8.212 8.212 7.984 0.228 RESID 434 (E): HA 3.918 3.918 4.210 -0.292 RESID 434 (E): H 8.569 8.569 8.464 0.105 RESID 435 (W): HA 5.252 5.252 5.199 0.053 RESID 435 (W): H 7.924 7.924 7.398 0.526 RESID 436 (T): HA 4.330 4.330 4.729 -0.399 RESID 436 (T): H 9.391 9.391 8.853 0.538 RESID 437 (E): HA 4.263 4.263 4.298 -0.035 RESID 437 (E): H 8.381 8.381 8.789 -0.408 RESID 438 (Y): HA 4.356 4.356 4.367 -0.011 RESID 438 (Y): H 8.311 8.311 8.107 0.204 RESID 439 (K): HA 5.275 5.275 4.764 0.511 RESID 439 (K): H 8.003 8.003 8.461 -0.458 RESID 440 (T): HA 4.465 4.465 4.651 -0.186 RESID 440 (T): H 9.101 9.101 8.713 0.388 RESID 441 (A): HA 3.977 3.977 4.136 -0.159 RESID 441 (A): H 7.822 7.822 8.802 -0.980 RESID 442 (D): HA 4.475 4.475 4.536 -0.061 RESID 442 (D): H 7.910 7.910 8.163 -0.253 RESID 443 (G): H 7.817 7.817 7.798 0.019 RESID 444 (K): HA 4.363 4.363 4.860 -0.497 RESID 444 (K): H 7.760 7.760 8.060 -0.300 RESID 445 (T): HA 4.807 4.807 5.372 -0.565 RESID 445 (T): H 8.531 8.531 8.666 -0.135 RESID 446 (Y): HA 4.616 4.616 4.905 -0.289 RESID 446 (Y): H 8.575 8.575 7.968 0.607 RESID 447 (Y): HA 4.836 4.836 4.944 -0.108 RESID 447 (Y): H 8.820 8.820 9.356 -0.536 RESID 448 (Y): HA 5.294 5.294 4.992 0.302 RESID 448 (Y): H 9.355 9.355 9.546 -0.191 RESID 449 (N): HA 4.179 4.179 4.659 -0.480 RESID 449 (N): H 8.224 8.224 8.672 -0.448 RESID 450 (N): HA 4.014 4.014 4.277 -0.263 RESID 450 (N): H 8.494 8.494 8.125 0.369 RESID 451 (R): HA 4.106 4.106 4.348 -0.242 RESID 451 (R): H 8.352 8.352 8.506 -0.154 RESID 452 (T): HA 3.851 3.851 4.382 -0.531 RESID 452 (T): H 7.881 7.881 7.662 0.219 RESID 453 (L): HA 3.572 3.572 3.760 -0.188 RESID 453 (L): H 7.764 7.764 7.823 -0.059 RESID 454 (E): HA 4.132 4.132 4.454 -0.322 RESID 454 (E): H 6.840 6.840 7.391 -0.551 RESID 455 (S): HA 5.562 5.562 5.201 0.361 RESID 455 (S): H 7.943 7.943 8.681 -0.738 RESID 456 (Y): HA 4.627 4.627 4.802 -0.175 RESID 456 (Y): H 9.218 9.218 9.079 0.139 RESID 457 (W): HA 4.794 4.794 4.905 -0.111 RESID 457 (W): H 8.718 8.718 8.865 -0.147 RESID 458 (E): HA 4.304 4.304 4.618 -0.314 RESID 458 (E): H 7.604 7.604 8.226 -0.622 RESID 459 (K): HA 2.839 2.839 3.785 -0.946 RESID 459 (K): H 8.167 8.167 8.217 -0.050 RESID 460 (P): HA 3.809 3.809 4.034 -0.225 RESID 461 (Q): HA 3.650 3.650 4.012 -0.362 RESID 461 (Q): H 8.329 8.329 8.536 -0.207 RESID 462 (E): HA 3.941 3.941 4.124 -0.183 RESID 462 (E): H 8.711 8.711 8.390 0.321 RESID 463 (L): HA 4.129 4.129 4.147 -0.018 RESID 463 (L): H 7.602 7.602 7.132 0.470 N HA C CA CB H RESID 430 (T): ----- -0.190 ----- ----- ----- -0.638 RESID 431 (A): ----- -0.053 ----- ----- ----- 0.169 RESID 432 (V): ----- -0.266 ----- ----- ----- -0.468 RESID 433 (S): ----- -0.281 ----- ----- ----- 0.228 RESID 434 (E): ----- -0.292 ----- ----- ----- 0.105 RESID 435 (W): ----- 0.053 ----- ----- ----- 0.526 RESID 436 (T): ----- -0.399 ----- ----- ----- 0.538 RESID 437 (E): ----- -0.035 ----- ----- ----- -0.408 RESID 438 (Y): ----- -0.011 ----- ----- ----- 0.204 RESID 439 (K): ----- 0.511 ----- ----- ----- -0.458 RESID 440 (T): ----- -0.186 ----- ----- ----- 0.388 RESID 441 (A): ----- -0.159 ----- ----- ----- -0.980 RESID 442 (D): ----- -0.061 ----- ----- ----- -0.253 RESID 443 (G): ----- ----- ----- ----- ----- 0.019 RESID 444 (K): ----- -0.497 ----- ----- ----- -0.300 RESID 445 (T): ----- -0.565 ----- ----- ----- -0.135 RESID 446 (Y): ----- -0.289 ----- ----- ----- 0.607 RESID 447 (Y): ----- -0.108 ----- ----- ----- -0.536 RESID 448 (Y): ----- 0.302 ----- ----- ----- -0.191 RESID 449 (N): ----- -0.480 ----- ----- ----- -0.448 RESID 450 (N): ----- -0.263 ----- ----- ----- 0.369 RESID 451 (R): ----- -0.242 ----- ----- ----- -0.154 RESID 452 (T): ----- -0.531 ----- ----- ----- 0.219 RESID 453 (L): ----- -0.188 ----- ----- ----- -0.059 RESID 454 (E): ----- -0.322 ----- ----- ----- -0.551 RESID 455 (S): ----- 0.361 ----- ----- ----- -0.738 RESID 456 (Y): ----- -0.175 ----- ----- ----- 0.139 RESID 457 (W): ----- -0.111 ----- ----- ----- -0.147 RESID 458 (E): ----- -0.314 ----- ----- ----- -0.622 RESID 459 (K): ----- -0.946 ----- ----- ----- -0.050 RESID 460 (P): ----- -0.225 ----- ----- ----- ----- RESID 461 (Q): ----- -0.362 ----- ----- ----- -0.207 RESID 462 (E): ----- -0.183 ----- ----- ----- 0.321 RESID 463 (L): ----- -0.018 ----- ----- ----- 0.470 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 36 Average Difference: 0.190 +/- 0.288 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 34 Average Difference: 0.089 +/- 0.407 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.624 -0.473 RESID 429 (A): H 8.084 8.084 7.357 0.727 RESID 430 (T): HA 4.104 4.104 4.232 -0.128 RESID 430 (T): H 8.025 8.025 8.258 -0.233 RESID 431 (A): HA 4.150 4.150 4.551 -0.401 RESID 431 (A): H 8.168 8.168 7.626 0.542 RESID 432 (V): HA 3.896 3.896 4.199 -0.303 RESID 432 (V): H 8.028 8.028 8.693 -0.665 RESID 433 (S): HA 4.294 4.294 4.345 -0.051 RESID 433 (S): H 8.212 8.212 8.907 -0.695 RESID 434 (E): HA 3.918 3.918 4.247 -0.329 RESID 434 (E): H 8.569 8.569 8.124 0.445 RESID 435 (W): HA 5.252 5.252 5.132 0.120 RESID 435 (W): H 7.924 7.924 7.700 0.224 RESID 436 (T): HA 4.330 4.330 4.756 -0.426 RESID 436 (T): H 9.391 9.391 9.167 0.224 RESID 437 (E): HA 4.263 4.263 4.364 -0.101 RESID 437 (E): H 8.381 8.381 8.630 -0.249 RESID 438 (Y): HA 4.356 4.356 4.378 -0.022 RESID 438 (Y): H 8.311 8.311 8.156 0.155 RESID 439 (K): HA 5.275 5.275 4.962 0.313 RESID 439 (K): H 8.003 8.003 8.488 -0.485 RESID 440 (T): HA 4.465 4.465 4.683 -0.218 RESID 440 (T): H 9.101 9.101 8.850 0.251 RESID 441 (A): HA 3.977 3.977 4.017 -0.040 RESID 441 (A): H 7.822 7.822 8.773 -0.951 RESID 442 (D): HA 4.475 4.475 4.591 -0.116 RESID 442 (D): H 7.910 7.910 7.811 0.099 RESID 443 (G): H 7.817 7.817 8.324 -0.507 RESID 444 (K): HA 4.363 4.363 4.764 -0.401 RESID 444 (K): H 7.760 7.760 8.026 -0.266 RESID 445 (T): HA 4.807 4.807 5.488 -0.681 RESID 445 (T): H 8.531 8.531 8.997 -0.466 RESID 446 (Y): HA 4.616 4.616 4.736 -0.120 RESID 446 (Y): H 8.575 8.575 8.306 0.269 RESID 447 (Y): HA 4.836 4.836 5.223 -0.387 RESID 447 (Y): H 8.820 8.820 9.104 -0.284 RESID 448 (Y): HA 5.294 5.294 5.179 0.115 RESID 448 (Y): H 9.355 9.355 9.766 -0.411 RESID 449 (N): HA 4.179 4.179 5.270 -1.091 RESID 449 (N): H 8.224 8.224 7.596 0.628 RESID 450 (N): HA 4.014 4.014 4.471 -0.457 RESID 450 (N): H 8.494 8.494 8.174 0.320 RESID 451 (R): HA 4.106 4.106 4.421 -0.315 RESID 451 (R): H 8.352 8.352 8.587 -0.235 RESID 452 (T): HA 3.851 3.851 4.304 -0.453 RESID 452 (T): H 7.881 7.881 7.250 0.631 RESID 453 (L): HA 3.572 3.572 3.682 -0.110 RESID 453 (L): H 7.764 7.764 7.486 0.278 RESID 454 (E): HA 4.132 4.132 4.447 -0.315 RESID 454 (E): H 6.840 6.840 7.139 -0.299 RESID 455 (S): HA 5.562 5.562 5.695 -0.133 RESID 455 (S): H 7.943 7.943 8.396 -0.453 RESID 456 (Y): HA 4.627 4.627 4.900 -0.273 RESID 456 (Y): H 9.218 9.218 8.990 0.228 RESID 457 (W): HA 4.794 4.794 5.079 -0.285 RESID 457 (W): H 8.718 8.718 8.910 -0.192 RESID 458 (E): HA 4.304 4.304 4.685 -0.381 RESID 458 (E): H 7.604 7.604 8.040 -0.436 RESID 459 (K): HA 2.839 2.839 3.789 -0.950 RESID 459 (K): H 8.167 8.167 8.402 -0.235 RESID 460 (P): HA 3.809 3.809 4.337 -0.528 RESID 461 (Q): HA 3.650 3.650 3.944 -0.294 RESID 461 (Q): H 8.329 8.329 8.771 -0.442 RESID 462 (E): HA 3.941 3.941 4.188 -0.247 RESID 462 (E): H 8.711 8.711 8.530 0.181 RESID 463 (L): HA 4.129 4.129 4.274 -0.145 RESID 463 (L): H 7.602 7.602 7.596 0.006 N HA C CA CB H RESID 430 (T): ----- -0.128 ----- ----- ----- -0.233 RESID 431 (A): ----- -0.401 ----- ----- ----- 0.542 RESID 432 (V): ----- -0.303 ----- ----- ----- -0.665 RESID 433 (S): ----- -0.051 ----- ----- ----- -0.695 RESID 434 (E): ----- -0.329 ----- ----- ----- 0.445 RESID 435 (W): ----- 0.120 ----- ----- ----- 0.224 RESID 436 (T): ----- -0.426 ----- ----- ----- 0.224 RESID 437 (E): ----- -0.101 ----- ----- ----- -0.249 RESID 438 (Y): ----- -0.022 ----- ----- ----- 0.155 RESID 439 (K): ----- 0.313 ----- ----- ----- -0.485 RESID 440 (T): ----- -0.218 ----- ----- ----- 0.251 RESID 441 (A): ----- -0.040 ----- ----- ----- -0.951 RESID 442 (D): ----- -0.116 ----- ----- ----- 0.099 RESID 443 (G): ----- ----- ----- ----- ----- -0.507 RESID 444 (K): ----- -0.401 ----- ----- ----- -0.266 RESID 445 (T): ----- -0.681 ----- ----- ----- -0.466 RESID 446 (Y): ----- -0.120 ----- ----- ----- 0.269 RESID 447 (Y): ----- -0.387 ----- ----- ----- -0.284 RESID 448 (Y): ----- 0.115 ----- ----- ----- -0.411 RESID 449 (N): ----- -1.091 ----- ----- ----- 0.628 RESID 450 (N): ----- -0.457 ----- ----- ----- 0.320 RESID 451 (R): ----- -0.315 ----- ----- ----- -0.235 RESID 452 (T): ----- -0.453 ----- ----- ----- 0.631 RESID 453 (L): ----- -0.110 ----- ----- ----- 0.278 RESID 454 (E): ----- -0.315 ----- ----- ----- -0.299 RESID 455 (S): ----- -0.133 ----- ----- ----- -0.453 RESID 456 (Y): ----- -0.273 ----- ----- ----- 0.228 RESID 457 (W): ----- -0.285 ----- ----- ----- -0.192 RESID 458 (E): ----- -0.381 ----- ----- ----- -0.436 RESID 459 (K): ----- -0.950 ----- ----- ----- -0.235 RESID 460 (P): ----- -0.528 ----- ----- ----- ----- RESID 461 (Q): ----- -0.294 ----- ----- ----- -0.442 RESID 462 (E): ----- -0.247 ----- ----- ----- 0.181 RESID 463 (L): ----- -0.145 ----- ----- ----- 0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 36 Average Difference: 0.258 +/- 0.295 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 34 Average Difference: 0.067 +/- 0.426 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.627 -0.476 RESID 429 (A): H 8.084 8.084 8.432 -0.348 RESID 430 (T): HA 4.104 4.104 3.955 0.149 RESID 430 (T): H 8.025 8.025 8.209 -0.184 RESID 431 (A): HA 4.150 4.150 4.367 -0.217 RESID 431 (A): H 8.168 8.168 7.978 0.190 RESID 432 (V): HA 3.896 3.896 4.355 -0.459 RESID 432 (V): H 8.028 8.028 7.779 0.249 RESID 433 (S): HA 4.294 4.294 4.320 -0.026 RESID 433 (S): H 8.212 8.212 8.612 -0.400 RESID 434 (E): HA 3.918 3.918 4.358 -0.440 RESID 434 (E): H 8.569 8.569 8.348 0.221 RESID 435 (W): HA 5.252 5.252 5.338 -0.086 RESID 435 (W): H 7.924 7.924 8.233 -0.309 RESID 436 (T): HA 4.330 4.330 4.647 -0.317 RESID 436 (T): H 9.391 9.391 9.162 0.229 RESID 437 (E): HA 4.263 4.263 4.587 -0.324 RESID 437 (E): H 8.381 8.381 8.782 -0.401 RESID 438 (Y): HA 4.356 4.356 4.368 -0.012 RESID 438 (Y): H 8.311 8.311 8.416 -0.105 RESID 439 (K): HA 5.275 5.275 5.066 0.209 RESID 439 (K): H 8.003 8.003 8.522 -0.519 RESID 440 (T): HA 4.465 4.465 4.698 -0.233 RESID 440 (T): H 9.101 9.101 8.864 0.237 RESID 441 (A): HA 3.977 3.977 4.109 -0.132 RESID 441 (A): H 7.822 7.822 8.855 -1.033 RESID 442 (D): HA 4.475 4.475 4.581 -0.106 RESID 442 (D): H 7.910 7.910 8.031 -0.121 RESID 443 (G): H 7.817 7.817 8.100 -0.283 RESID 444 (K): HA 4.363 4.363 4.766 -0.403 RESID 444 (K): H 7.760 7.760 8.242 -0.482 RESID 445 (T): HA 4.807 4.807 5.390 -0.583 RESID 445 (T): H 8.531 8.531 8.833 -0.302 RESID 446 (Y): HA 4.616 4.616 4.824 -0.208 RESID 446 (Y): H 8.575 8.575 8.274 0.301 RESID 447 (Y): HA 4.836 4.836 5.017 -0.181 RESID 447 (Y): H 8.820 8.820 9.175 -0.355 RESID 448 (Y): HA 5.294 5.294 5.202 0.092 RESID 448 (Y): H 9.355 9.355 9.288 0.067 RESID 449 (N): HA 4.179 4.179 5.041 -0.862 RESID 449 (N): H 8.224 8.224 8.411 -0.187 RESID 450 (N): HA 4.014 4.014 4.501 -0.487 RESID 450 (N): H 8.494 8.494 8.205 0.289 RESID 451 (R): HA 4.106 4.106 4.156 -0.050 RESID 451 (R): H 8.352 8.352 7.463 0.889 RESID 452 (T): HA 3.851 3.851 4.341 -0.490 RESID 452 (T): H 7.881 7.881 8.096 -0.215 RESID 453 (L): HA 3.572 3.572 3.505 0.067 RESID 453 (L): H 7.764 7.764 7.749 0.015 RESID 454 (E): HA 4.132 4.132 4.134 -0.002 RESID 454 (E): H 6.840 6.840 7.097 -0.257 RESID 455 (S): HA 5.562 5.562 5.110 0.452 RESID 455 (S): H 7.943 7.943 8.320 -0.377 RESID 456 (Y): HA 4.627 4.627 4.907 -0.280 RESID 456 (Y): H 9.218 9.218 8.891 0.327 RESID 457 (W): HA 4.794 4.794 5.052 -0.258 RESID 457 (W): H 8.718 8.718 8.920 -0.202 RESID 458 (E): HA 4.304 4.304 4.791 -0.487 RESID 458 (E): H 7.604 7.604 8.061 -0.457 RESID 459 (K): HA 2.839 2.839 3.721 -0.882 RESID 459 (K): H 8.167 8.167 8.336 -0.169 RESID 460 (P): HA 3.809 3.809 4.196 -0.387 RESID 461 (Q): HA 3.650 3.650 4.020 -0.370 RESID 461 (Q): H 8.329 8.329 8.568 -0.239 RESID 462 (E): HA 3.941 3.941 4.169 -0.228 RESID 462 (E): H 8.711 8.711 8.294 0.417 RESID 463 (L): HA 4.129 4.129 4.269 -0.140 RESID 463 (L): H 7.602 7.602 7.266 0.336 N HA C CA CB H RESID 430 (T): ----- 0.149 ----- ----- ----- -0.184 RESID 431 (A): ----- -0.217 ----- ----- ----- 0.190 RESID 432 (V): ----- -0.459 ----- ----- ----- 0.249 RESID 433 (S): ----- -0.026 ----- ----- ----- -0.400 RESID 434 (E): ----- -0.440 ----- ----- ----- 0.221 RESID 435 (W): ----- -0.086 ----- ----- ----- -0.309 RESID 436 (T): ----- -0.317 ----- ----- ----- 0.229 RESID 437 (E): ----- -0.324 ----- ----- ----- -0.401 RESID 438 (Y): ----- -0.012 ----- ----- ----- -0.105 RESID 439 (K): ----- 0.209 ----- ----- ----- -0.519 RESID 440 (T): ----- -0.233 ----- ----- ----- 0.237 RESID 441 (A): ----- -0.132 ----- ----- ----- -1.033 RESID 442 (D): ----- -0.106 ----- ----- ----- -0.121 RESID 443 (G): ----- ----- ----- ----- ----- -0.283 RESID 444 (K): ----- -0.403 ----- ----- ----- -0.482 RESID 445 (T): ----- -0.583 ----- ----- ----- -0.302 RESID 446 (Y): ----- -0.208 ----- ----- ----- 0.301 RESID 447 (Y): ----- -0.181 ----- ----- ----- -0.355 RESID 448 (Y): ----- 0.092 ----- ----- ----- 0.067 RESID 449 (N): ----- -0.862 ----- ----- ----- -0.187 RESID 450 (N): ----- -0.487 ----- ----- ----- 0.289 RESID 451 (R): ----- -0.050 ----- ----- ----- 0.889 RESID 452 (T): ----- -0.490 ----- ----- ----- -0.215 RESID 453 (L): ----- 0.067 ----- ----- ----- 0.015 RESID 454 (E): ----- -0.002 ----- ----- ----- -0.257 RESID 455 (S): ----- 0.452 ----- ----- ----- -0.377 RESID 456 (Y): ----- -0.280 ----- ----- ----- 0.327 RESID 457 (W): ----- -0.258 ----- ----- ----- -0.202 RESID 458 (E): ----- -0.487 ----- ----- ----- -0.457 RESID 459 (K): ----- -0.882 ----- ----- ----- -0.169 RESID 460 (P): ----- -0.387 ----- ----- ----- ----- RESID 461 (Q): ----- -0.370 ----- ----- ----- -0.239 RESID 462 (E): ----- -0.228 ----- ----- ----- 0.417 RESID 463 (L): ----- -0.140 ----- ----- ----- 0.336 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 36 Average Difference: 0.222 +/- 0.291 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 34 Average Difference: 0.094 +/- 0.366 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.893 -0.742 RESID 429 (A): H 8.084 8.084 8.188 -0.104 RESID 430 (T): HA 4.104 4.104 4.342 -0.238 RESID 430 (T): H 8.025 8.025 7.661 0.364 RESID 431 (A): HA 4.150 4.150 4.580 -0.430 RESID 431 (A): H 8.168 8.168 8.447 -0.279 RESID 432 (V): HA 3.896 3.896 3.967 -0.071 RESID 432 (V): H 8.028 8.028 7.697 0.331 RESID 433 (S): HA 4.294 4.294 4.450 -0.156 RESID 433 (S): H 8.212 8.212 8.035 0.177 RESID 434 (E): HA 3.918 3.918 4.444 -0.526 RESID 434 (E): H 8.569 8.569 7.736 0.833 RESID 435 (W): HA 5.252 5.252 5.311 -0.059 RESID 435 (W): H 7.924 7.924 7.435 0.489 RESID 436 (T): HA 4.330 4.330 4.798 -0.468 RESID 436 (T): H 9.391 9.391 8.840 0.551 RESID 437 (E): HA 4.263 4.263 4.604 -0.341 RESID 437 (E): H 8.381 8.381 8.628 -0.247 RESID 438 (Y): HA 4.356 4.356 4.301 0.055 RESID 438 (Y): H 8.311 8.311 8.004 0.307 RESID 439 (K): HA 5.275 5.275 4.801 0.474 RESID 439 (K): H 8.003 8.003 8.369 -0.366 RESID 440 (T): HA 4.465 4.465 4.579 -0.114 RESID 440 (T): H 9.101 9.101 8.849 0.252 RESID 441 (A): HA 3.977 3.977 4.147 -0.170 RESID 441 (A): H 7.822 7.822 8.640 -0.818 RESID 442 (D): HA 4.475 4.475 4.560 -0.085 RESID 442 (D): H 7.910 7.910 7.939 -0.029 RESID 443 (G): H 7.817 7.817 7.895 -0.078 RESID 444 (K): HA 4.363 4.363 4.813 -0.450 RESID 444 (K): H 7.760 7.760 8.340 -0.580 RESID 445 (T): HA 4.807 4.807 5.280 -0.473 RESID 445 (T): H 8.531 8.531 8.946 -0.415 RESID 446 (Y): HA 4.616 4.616 4.958 -0.342 RESID 446 (Y): H 8.575 8.575 7.937 0.638 RESID 447 (Y): HA 4.836 4.836 4.837 -0.001 RESID 447 (Y): H 8.820 8.820 9.349 -0.529 RESID 448 (Y): HA 5.294 5.294 4.989 0.305 RESID 448 (Y): H 9.355 9.355 9.408 -0.053 RESID 449 (N): HA 4.179 4.179 4.302 -0.123 RESID 449 (N): H 8.224 8.224 8.631 -0.407 RESID 450 (N): HA 4.014 4.014 4.430 -0.416 RESID 450 (N): H 8.494 8.494 8.436 0.058 RESID 451 (R): HA 4.106 4.106 4.320 -0.214 RESID 451 (R): H 8.352 8.352 8.482 -0.130 RESID 452 (T): HA 3.851 3.851 4.379 -0.528 RESID 452 (T): H 7.881 7.881 7.522 0.359 RESID 453 (L): HA 3.572 3.572 3.619 -0.047 RESID 453 (L): H 7.764 7.764 7.886 -0.122 RESID 454 (E): HA 4.132 4.132 4.434 -0.302 RESID 454 (E): H 6.840 6.840 7.236 -0.396 RESID 455 (S): HA 5.562 5.562 5.034 0.528 RESID 455 (S): H 7.943 7.943 8.585 -0.642 RESID 456 (Y): HA 4.627 4.627 4.846 -0.219 RESID 456 (Y): H 9.218 9.218 9.144 0.074 RESID 457 (W): HA 4.794 4.794 4.871 -0.077 RESID 457 (W): H 8.718 8.718 8.849 -0.131 RESID 458 (E): HA 4.304 4.304 4.667 -0.363 RESID 458 (E): H 7.604 7.604 8.240 -0.636 RESID 459 (K): HA 2.839 2.839 3.965 -1.126 RESID 459 (K): H 8.167 8.167 8.326 -0.159 RESID 460 (P): HA 3.809 3.809 4.141 -0.332 RESID 461 (Q): HA 3.650 3.650 3.926 -0.276 RESID 461 (Q): H 8.329 8.329 8.643 -0.314 RESID 462 (E): HA 3.941 3.941 4.159 -0.218 RESID 462 (E): H 8.711 8.711 7.968 0.743 RESID 463 (L): HA 4.129 4.129 4.255 -0.126 RESID 463 (L): H 7.602 7.602 7.340 0.262 N HA C CA CB H RESID 430 (T): ----- -0.238 ----- ----- ----- 0.364 RESID 431 (A): ----- -0.430 ----- ----- ----- -0.279 RESID 432 (V): ----- -0.071 ----- ----- ----- 0.331 RESID 433 (S): ----- -0.156 ----- ----- ----- 0.177 RESID 434 (E): ----- -0.526 ----- ----- ----- 0.833 RESID 435 (W): ----- -0.059 ----- ----- ----- 0.489 RESID 436 (T): ----- -0.468 ----- ----- ----- 0.551 RESID 437 (E): ----- -0.341 ----- ----- ----- -0.247 RESID 438 (Y): ----- 0.055 ----- ----- ----- 0.307 RESID 439 (K): ----- 0.474 ----- ----- ----- -0.366 RESID 440 (T): ----- -0.114 ----- ----- ----- 0.252 RESID 441 (A): ----- -0.170 ----- ----- ----- -0.818 RESID 442 (D): ----- -0.085 ----- ----- ----- -0.029 RESID 443 (G): ----- ----- ----- ----- ----- -0.078 RESID 444 (K): ----- -0.450 ----- ----- ----- -0.580 RESID 445 (T): ----- -0.473 ----- ----- ----- -0.415 RESID 446 (Y): ----- -0.342 ----- ----- ----- 0.638 RESID 447 (Y): ----- -0.001 ----- ----- ----- -0.529 RESID 448 (Y): ----- 0.305 ----- ----- ----- -0.053 RESID 449 (N): ----- -0.123 ----- ----- ----- -0.407 RESID 450 (N): ----- -0.416 ----- ----- ----- 0.058 RESID 451 (R): ----- -0.214 ----- ----- ----- -0.130 RESID 452 (T): ----- -0.528 ----- ----- ----- 0.359 RESID 453 (L): ----- -0.047 ----- ----- ----- -0.122 RESID 454 (E): ----- -0.302 ----- ----- ----- -0.396 RESID 455 (S): ----- 0.528 ----- ----- ----- -0.642 RESID 456 (Y): ----- -0.219 ----- ----- ----- 0.074 RESID 457 (W): ----- -0.077 ----- ----- ----- -0.131 RESID 458 (E): ----- -0.363 ----- ----- ----- -0.636 RESID 459 (K): ----- -1.126 ----- ----- ----- -0.159 RESID 460 (P): ----- -0.332 ----- ----- ----- ----- RESID 461 (Q): ----- -0.276 ----- ----- ----- -0.314 RESID 462 (E): ----- -0.218 ----- ----- ----- 0.743 RESID 463 (L): ----- -0.126 ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 36 Average Difference: 0.207 +/- 0.320 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 34 Average Difference: 0.029 +/- 0.422 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.786 -0.635 RESID 429 (A): H 8.084 8.084 8.193 -0.109 RESID 430 (T): HA 4.104 4.104 4.383 -0.279 RESID 430 (T): H 8.025 8.025 8.558 -0.533 RESID 431 (A): HA 4.150 4.150 4.535 -0.385 RESID 431 (A): H 8.168 8.168 7.791 0.377 RESID 432 (V): HA 3.896 3.896 4.257 -0.361 RESID 432 (V): H 8.028 8.028 8.300 -0.272 RESID 433 (S): HA 4.294 4.294 4.400 -0.106 RESID 433 (S): H 8.212 8.212 8.930 -0.718 RESID 434 (E): HA 3.918 3.918 4.164 -0.246 RESID 434 (E): H 8.569 8.569 8.356 0.213 RESID 435 (W): HA 5.252 5.252 5.302 -0.050 RESID 435 (W): H 7.924 7.924 7.440 0.484 RESID 436 (T): HA 4.330 4.330 4.650 -0.320 RESID 436 (T): H 9.391 9.391 9.161 0.230 RESID 437 (E): HA 4.263 4.263 4.468 -0.205 RESID 437 (E): H 8.381 8.381 8.506 -0.125 RESID 438 (Y): HA 4.356 4.356 4.425 -0.069 RESID 438 (Y): H 8.311 8.311 8.112 0.199 RESID 439 (K): HA 5.275 5.275 4.627 0.648 RESID 439 (K): H 8.003 8.003 8.461 -0.458 RESID 440 (T): HA 4.465 4.465 4.709 -0.244 RESID 440 (T): H 9.101 9.101 8.324 0.777 RESID 441 (A): HA 3.977 3.977 4.067 -0.090 RESID 441 (A): H 7.822 7.822 8.841 -1.019 RESID 442 (D): HA 4.475 4.475 4.542 -0.067 RESID 442 (D): H 7.910 7.910 8.023 -0.113 RESID 443 (G): H 7.817 7.817 8.223 -0.406 RESID 444 (K): HA 4.363 4.363 4.857 -0.494 RESID 444 (K): H 7.760 7.760 8.287 -0.527 RESID 445 (T): HA 4.807 4.807 5.240 -0.433 RESID 445 (T): H 8.531 8.531 8.920 -0.389 RESID 446 (Y): HA 4.616 4.616 5.069 -0.453 RESID 446 (Y): H 8.575 8.575 8.117 0.458 RESID 447 (Y): HA 4.836 4.836 4.953 -0.117 RESID 447 (Y): H 8.820 8.820 9.263 -0.443 RESID 448 (Y): HA 5.294 5.294 5.028 0.266 RESID 448 (Y): H 9.355 9.355 9.414 -0.059 RESID 449 (N): HA 4.179 4.179 4.889 -0.710 RESID 449 (N): H 8.224 8.224 8.517 -0.293 RESID 450 (N): HA 4.014 4.014 4.394 -0.381 RESID 450 (N): H 8.494 8.494 8.117 0.377 RESID 451 (R): HA 4.106 4.106 4.239 -0.133 RESID 451 (R): H 8.352 8.352 7.699 0.653 RESID 452 (T): HA 3.851 3.851 4.311 -0.460 RESID 452 (T): H 7.881 7.881 8.395 -0.514 RESID 453 (L): HA 3.572 3.572 3.655 -0.083 RESID 453 (L): H 7.764 7.764 7.624 0.140 RESID 454 (E): HA 4.132 4.132 4.483 -0.351 RESID 454 (E): H 6.840 6.840 7.156 -0.316 RESID 455 (S): HA 5.562 5.562 5.484 0.078 RESID 455 (S): H 7.943 7.943 8.516 -0.573 RESID 456 (Y): HA 4.627 4.627 4.843 -0.216 RESID 456 (Y): H 9.218 9.218 8.789 0.429 RESID 457 (W): HA 4.794 4.794 5.003 -0.209 RESID 457 (W): H 8.718 8.718 8.970 -0.252 RESID 458 (E): HA 4.304 4.304 4.682 -0.378 RESID 458 (E): H 7.604 7.604 8.021 -0.417 RESID 459 (K): HA 2.839 2.839 3.605 -0.766 RESID 459 (K): H 8.167 8.167 8.599 -0.432 RESID 460 (P): HA 3.809 3.809 4.050 -0.241 RESID 461 (Q): HA 3.650 3.650 3.907 -0.257 RESID 461 (Q): H 8.329 8.329 8.544 -0.215 RESID 462 (E): HA 3.941 3.941 4.167 -0.226 RESID 462 (E): H 8.711 8.711 8.216 0.495 RESID 463 (L): HA 4.129 4.129 4.037 0.092 RESID 463 (L): H 7.602 7.602 7.205 0.397 N HA C CA CB H RESID 430 (T): ----- -0.279 ----- ----- ----- -0.533 RESID 431 (A): ----- -0.385 ----- ----- ----- 0.377 RESID 432 (V): ----- -0.361 ----- ----- ----- -0.272 RESID 433 (S): ----- -0.106 ----- ----- ----- -0.718 RESID 434 (E): ----- -0.246 ----- ----- ----- 0.213 RESID 435 (W): ----- -0.050 ----- ----- ----- 0.484 RESID 436 (T): ----- -0.320 ----- ----- ----- 0.230 RESID 437 (E): ----- -0.205 ----- ----- ----- -0.125 RESID 438 (Y): ----- -0.069 ----- ----- ----- 0.199 RESID 439 (K): ----- 0.648 ----- ----- ----- -0.458 RESID 440 (T): ----- -0.244 ----- ----- ----- 0.777 RESID 441 (A): ----- -0.090 ----- ----- ----- -1.019 RESID 442 (D): ----- -0.067 ----- ----- ----- -0.113 RESID 443 (G): ----- ----- ----- ----- ----- -0.406 RESID 444 (K): ----- -0.494 ----- ----- ----- -0.527 RESID 445 (T): ----- -0.433 ----- ----- ----- -0.389 RESID 446 (Y): ----- -0.453 ----- ----- ----- 0.458 RESID 447 (Y): ----- -0.117 ----- ----- ----- -0.443 RESID 448 (Y): ----- 0.266 ----- ----- ----- -0.059 RESID 449 (N): ----- -0.710 ----- ----- ----- -0.293 RESID 450 (N): ----- -0.381 ----- ----- ----- 0.377 RESID 451 (R): ----- -0.133 ----- ----- ----- 0.653 RESID 452 (T): ----- -0.460 ----- ----- ----- -0.514 RESID 453 (L): ----- -0.083 ----- ----- ----- 0.140 RESID 454 (E): ----- -0.351 ----- ----- ----- -0.316 RESID 455 (S): ----- 0.078 ----- ----- ----- -0.573 RESID 456 (Y): ----- -0.216 ----- ----- ----- 0.429 RESID 457 (W): ----- -0.209 ----- ----- ----- -0.252 RESID 458 (E): ----- -0.378 ----- ----- ----- -0.417 RESID 459 (K): ----- -0.766 ----- ----- ----- -0.432 RESID 460 (P): ----- -0.241 ----- ----- ----- ----- RESID 461 (Q): ----- -0.257 ----- ----- ----- -0.215 RESID 462 (E): ----- -0.226 ----- ----- ----- 0.495 RESID 463 (L): ----- 0.092 ----- ----- ----- 0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 36 Average Difference: 0.213 +/- 0.281 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 34 Average Difference: 0.087 +/- 0.442 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.416 -0.265 RESID 429 (A): H 8.084 8.084 8.313 -0.229 RESID 430 (T): HA 4.104 4.104 4.391 -0.287 RESID 430 (T): H 8.025 8.025 7.596 0.429 RESID 431 (A): HA 4.150 4.150 4.135 0.015 RESID 431 (A): H 8.168 8.168 8.596 -0.428 RESID 432 (V): HA 3.896 3.896 4.224 -0.328 RESID 432 (V): H 8.028 8.028 7.833 0.195 RESID 433 (S): HA 4.294 4.294 4.520 -0.226 RESID 433 (S): H 8.212 8.212 8.499 -0.287 RESID 434 (E): HA 3.918 3.918 4.291 -0.373 RESID 434 (E): H 8.569 8.569 8.522 0.047 RESID 435 (W): HA 5.252 5.252 5.137 0.115 RESID 435 (W): H 7.924 7.924 7.757 0.167 RESID 436 (T): HA 4.330 4.330 4.742 -0.412 RESID 436 (T): H 9.391 9.391 9.132 0.259 RESID 437 (E): HA 4.263 4.263 4.355 -0.092 RESID 437 (E): H 8.381 8.381 8.727 -0.346 RESID 438 (Y): HA 4.356 4.356 4.439 -0.083 RESID 438 (Y): H 8.311 8.311 8.157 0.154 RESID 439 (K): HA 5.275 5.275 4.759 0.516 RESID 439 (K): H 8.003 8.003 8.477 -0.474 RESID 440 (T): HA 4.465 4.465 4.619 -0.154 RESID 440 (T): H 9.101 9.101 8.852 0.249 RESID 441 (A): HA 3.977 3.977 4.063 -0.086 RESID 441 (A): H 7.822 7.822 8.760 -0.938 RESID 442 (D): HA 4.475 4.475 4.565 -0.090 RESID 442 (D): H 7.910 7.910 7.990 -0.080 RESID 443 (G): H 7.817 7.817 8.116 -0.299 RESID 444 (K): HA 4.363 4.363 4.732 -0.369 RESID 444 (K): H 7.760 7.760 8.200 -0.440 RESID 445 (T): HA 4.807 4.807 5.201 -0.394 RESID 445 (T): H 8.531 8.531 8.682 -0.151 RESID 446 (Y): HA 4.616 4.616 4.696 -0.080 RESID 446 (Y): H 8.575 8.575 7.911 0.664 RESID 447 (Y): HA 4.836 4.836 5.174 -0.338 RESID 447 (Y): H 8.820 8.820 9.211 -0.391 RESID 448 (Y): HA 5.294 5.294 5.220 0.074 RESID 448 (Y): H 9.355 9.355 9.618 -0.263 RESID 449 (N): HA 4.179 4.179 5.021 -0.842 RESID 449 (N): H 8.224 8.224 8.588 -0.364 RESID 450 (N): HA 4.014 4.014 4.369 -0.355 RESID 450 (N): H 8.494 8.494 8.659 -0.165 RESID 451 (R): HA 4.106 4.106 4.291 -0.185 RESID 451 (R): H 8.352 8.352 8.594 -0.242 RESID 452 (T): HA 3.851 3.851 4.318 -0.467 RESID 452 (T): H 7.881 7.881 7.385 0.496 RESID 453 (L): HA 3.572 3.572 3.781 -0.209 RESID 453 (L): H 7.764 7.764 7.790 -0.026 RESID 454 (E): HA 4.132 4.132 4.565 -0.433 RESID 454 (E): H 6.840 6.840 7.285 -0.445 RESID 455 (S): HA 5.562 5.562 4.810 0.752 RESID 455 (S): H 7.943 7.943 8.790 -0.847 RESID 456 (Y): HA 4.627 4.627 4.768 -0.141 RESID 456 (Y): H 9.218 9.218 9.027 0.191 RESID 457 (W): HA 4.794 4.794 4.841 -0.047 RESID 457 (W): H 8.718 8.718 8.750 -0.032 RESID 458 (E): HA 4.304 4.304 4.651 -0.347 RESID 458 (E): H 7.604 7.604 8.051 -0.447 RESID 459 (K): HA 2.839 2.839 4.251 -1.412 RESID 459 (K): H 8.167 8.167 8.481 -0.314 RESID 460 (P): HA 3.809 3.809 4.249 -0.440 RESID 461 (Q): HA 3.650 3.650 3.981 -0.331 RESID 461 (Q): H 8.329 8.329 8.605 -0.276 RESID 462 (E): HA 3.941 3.941 4.053 -0.112 RESID 462 (E): H 8.711 8.711 8.282 0.429 RESID 463 (L): HA 4.129 4.129 4.032 0.097 RESID 463 (L): H 7.602 7.602 7.320 0.282 N HA C CA CB H RESID 430 (T): ----- -0.287 ----- ----- ----- 0.429 RESID 431 (A): ----- 0.015 ----- ----- ----- -0.428 RESID 432 (V): ----- -0.328 ----- ----- ----- 0.195 RESID 433 (S): ----- -0.226 ----- ----- ----- -0.287 RESID 434 (E): ----- -0.373 ----- ----- ----- 0.047 RESID 435 (W): ----- 0.115 ----- ----- ----- 0.167 RESID 436 (T): ----- -0.412 ----- ----- ----- 0.259 RESID 437 (E): ----- -0.092 ----- ----- ----- -0.346 RESID 438 (Y): ----- -0.083 ----- ----- ----- 0.154 RESID 439 (K): ----- 0.516 ----- ----- ----- -0.474 RESID 440 (T): ----- -0.154 ----- ----- ----- 0.249 RESID 441 (A): ----- -0.086 ----- ----- ----- -0.938 RESID 442 (D): ----- -0.090 ----- ----- ----- -0.080 RESID 443 (G): ----- ----- ----- ----- ----- -0.299 RESID 444 (K): ----- -0.369 ----- ----- ----- -0.440 RESID 445 (T): ----- -0.394 ----- ----- ----- -0.151 RESID 446 (Y): ----- -0.080 ----- ----- ----- 0.664 RESID 447 (Y): ----- -0.338 ----- ----- ----- -0.391 RESID 448 (Y): ----- 0.074 ----- ----- ----- -0.263 RESID 449 (N): ----- -0.842 ----- ----- ----- -0.364 RESID 450 (N): ----- -0.355 ----- ----- ----- -0.165 RESID 451 (R): ----- -0.185 ----- ----- ----- -0.242 RESID 452 (T): ----- -0.467 ----- ----- ----- 0.496 RESID 453 (L): ----- -0.209 ----- ----- ----- -0.026 RESID 454 (E): ----- -0.433 ----- ----- ----- -0.445 RESID 455 (S): ----- 0.752 ----- ----- ----- -0.847 RESID 456 (Y): ----- -0.141 ----- ----- ----- 0.191 RESID 457 (W): ----- -0.047 ----- ----- ----- -0.032 RESID 458 (E): ----- -0.347 ----- ----- ----- -0.447 RESID 459 (K): ----- -1.412 ----- ----- ----- -0.314 RESID 460 (P): ----- -0.440 ----- ----- ----- ----- RESID 461 (Q): ----- -0.331 ----- ----- ----- -0.276 RESID 462 (E): ----- -0.112 ----- ----- ----- 0.429 RESID 463 (L): ----- 0.097 ----- ----- ----- 0.282 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 36 Average Difference: 0.198 +/- 0.357 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 34 Average Difference: 0.115 +/- 0.370 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.719 -0.568 RESID 429 (A): H 8.084 8.084 7.850 0.234 RESID 430 (T): HA 4.104 4.104 4.327 -0.223 RESID 430 (T): H 8.025 8.025 8.130 -0.105 RESID 431 (A): HA 4.150 4.150 4.603 -0.453 RESID 431 (A): H 8.168 8.168 7.625 0.543 RESID 432 (V): HA 3.896 3.896 4.313 -0.417 RESID 432 (V): H 8.028 8.028 8.280 -0.252 RESID 433 (S): HA 4.294 4.294 4.580 -0.286 RESID 433 (S): H 8.212 8.212 8.734 -0.522 RESID 434 (E): HA 3.918 3.918 4.240 -0.322 RESID 434 (E): H 8.569 8.569 8.454 0.115 RESID 435 (W): HA 5.252 5.252 5.352 -0.100 RESID 435 (W): H 7.924 7.924 7.619 0.305 RESID 436 (T): HA 4.330 4.330 4.784 -0.454 RESID 436 (T): H 9.391 9.391 8.864 0.527 RESID 437 (E): HA 4.263 4.263 4.252 0.011 RESID 437 (E): H 8.381 8.381 8.708 -0.327 RESID 438 (Y): HA 4.356 4.356 4.356 0.000 RESID 438 (Y): H 8.311 8.311 8.271 0.040 RESID 439 (K): HA 5.275 5.275 5.012 0.263 RESID 439 (K): H 8.003 8.003 8.453 -0.450 RESID 440 (T): HA 4.465 4.465 4.637 -0.172 RESID 440 (T): H 9.101 9.101 8.699 0.402 RESID 441 (A): HA 3.977 3.977 4.075 -0.098 RESID 441 (A): H 7.822 7.822 8.816 -0.994 RESID 442 (D): HA 4.475 4.475 4.579 -0.104 RESID 442 (D): H 7.910 7.910 8.363 -0.453 RESID 443 (G): H 7.817 7.817 7.962 -0.145 RESID 444 (K): HA 4.363 4.363 4.800 -0.437 RESID 444 (K): H 7.760 7.760 8.224 -0.464 RESID 445 (T): HA 4.807 4.807 5.383 -0.576 RESID 445 (T): H 8.531 8.531 8.802 -0.271 RESID 446 (Y): HA 4.616 4.616 4.895 -0.279 RESID 446 (Y): H 8.575 8.575 8.248 0.327 RESID 447 (Y): HA 4.836 4.836 5.042 -0.206 RESID 447 (Y): H 8.820 8.820 9.332 -0.512 RESID 448 (Y): HA 5.294 5.294 4.922 0.372 RESID 448 (Y): H 9.355 9.355 9.513 -0.158 RESID 449 (N): HA 4.179 4.179 5.122 -0.943 RESID 449 (N): H 8.224 8.224 8.442 -0.218 RESID 450 (N): HA 4.014 4.014 4.681 -0.667 RESID 450 (N): H 8.494 8.494 8.672 -0.178 RESID 451 (R): HA 4.106 4.106 4.317 -0.211 RESID 451 (R): H 8.352 8.352 8.391 -0.039 RESID 452 (T): HA 3.851 3.851 4.401 -0.550 RESID 452 (T): H 7.881 7.881 7.474 0.407 RESID 453 (L): HA 3.572 3.572 3.691 -0.119 RESID 453 (L): H 7.764 7.764 8.061 -0.297 RESID 454 (E): HA 4.132 4.132 4.310 -0.178 RESID 454 (E): H 6.840 6.840 7.200 -0.360 RESID 455 (S): HA 5.562 5.562 4.835 0.727 RESID 455 (S): H 7.943 7.943 8.653 -0.710 RESID 456 (Y): HA 4.627 4.627 4.818 -0.191 RESID 456 (Y): H 9.218 9.218 9.148 0.070 RESID 457 (W): HA 4.794 4.794 4.988 -0.194 RESID 457 (W): H 8.718 8.718 8.924 -0.206 RESID 458 (E): HA 4.304 4.304 4.720 -0.416 RESID 458 (E): H 7.604 7.604 8.121 -0.517 RESID 459 (K): HA 2.839 2.839 3.577 -0.738 RESID 459 (K): H 8.167 8.167 8.408 -0.241 RESID 460 (P): HA 3.809 3.809 4.075 -0.266 RESID 461 (Q): HA 3.650 3.650 3.935 -0.285 RESID 461 (Q): H 8.329 8.329 8.693 -0.364 RESID 462 (E): HA 3.941 3.941 4.061 -0.120 RESID 462 (E): H 8.711 8.711 8.293 0.418 RESID 463 (L): HA 4.129 4.129 4.146 -0.017 RESID 463 (L): H 7.602 7.602 7.495 0.107 N HA C CA CB H RESID 430 (T): ----- -0.223 ----- ----- ----- -0.105 RESID 431 (A): ----- -0.453 ----- ----- ----- 0.543 RESID 432 (V): ----- -0.417 ----- ----- ----- -0.252 RESID 433 (S): ----- -0.286 ----- ----- ----- -0.522 RESID 434 (E): ----- -0.322 ----- ----- ----- 0.115 RESID 435 (W): ----- -0.100 ----- ----- ----- 0.305 RESID 436 (T): ----- -0.454 ----- ----- ----- 0.527 RESID 437 (E): ----- 0.011 ----- ----- ----- -0.327 RESID 438 (Y): ----- 0.000 ----- ----- ----- 0.040 RESID 439 (K): ----- 0.263 ----- ----- ----- -0.450 RESID 440 (T): ----- -0.172 ----- ----- ----- 0.402 RESID 441 (A): ----- -0.098 ----- ----- ----- -0.994 RESID 442 (D): ----- -0.104 ----- ----- ----- -0.453 RESID 443 (G): ----- ----- ----- ----- ----- -0.145 RESID 444 (K): ----- -0.437 ----- ----- ----- -0.464 RESID 445 (T): ----- -0.576 ----- ----- ----- -0.271 RESID 446 (Y): ----- -0.279 ----- ----- ----- 0.327 RESID 447 (Y): ----- -0.206 ----- ----- ----- -0.512 RESID 448 (Y): ----- 0.372 ----- ----- ----- -0.158 RESID 449 (N): ----- -0.943 ----- ----- ----- -0.218 RESID 450 (N): ----- -0.667 ----- ----- ----- -0.178 RESID 451 (R): ----- -0.211 ----- ----- ----- -0.039 RESID 452 (T): ----- -0.550 ----- ----- ----- 0.407 RESID 453 (L): ----- -0.119 ----- ----- ----- -0.297 RESID 454 (E): ----- -0.178 ----- ----- ----- -0.360 RESID 455 (S): ----- 0.727 ----- ----- ----- -0.710 RESID 456 (Y): ----- -0.191 ----- ----- ----- 0.070 RESID 457 (W): ----- -0.194 ----- ----- ----- -0.206 RESID 458 (E): ----- -0.416 ----- ----- ----- -0.517 RESID 459 (K): ----- -0.738 ----- ----- ----- -0.241 RESID 460 (P): ----- -0.266 ----- ----- ----- ----- RESID 461 (Q): ----- -0.285 ----- ----- ----- -0.364 RESID 462 (E): ----- -0.120 ----- ----- ----- 0.418 RESID 463 (L): ----- -0.017 ----- ----- ----- 0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 36 Average Difference: 0.219 +/- 0.326 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 34 Average Difference: 0.126 +/- 0.372 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.786 -0.635 RESID 429 (A): H 8.084 8.084 7.901 0.183 RESID 430 (T): HA 4.104 4.104 4.149 -0.045 RESID 430 (T): H 8.025 8.025 8.661 -0.636 RESID 431 (A): HA 4.150 4.150 4.627 -0.477 RESID 431 (A): H 8.168 8.168 7.741 0.427 RESID 432 (V): HA 3.896 3.896 4.527 -0.631 RESID 432 (V): H 8.028 8.028 8.242 -0.214 RESID 433 (S): HA 4.294 4.294 4.426 -0.132 RESID 433 (S): H 8.212 8.212 8.858 -0.646 RESID 434 (E): HA 3.918 3.918 4.243 -0.325 RESID 434 (E): H 8.569 8.569 8.253 0.316 RESID 435 (W): HA 5.252 5.252 5.169 0.083 RESID 435 (W): H 7.924 7.924 7.389 0.535 RESID 436 (T): HA 4.330 4.330 4.549 -0.219 RESID 436 (T): H 9.391 9.391 9.155 0.236 RESID 437 (E): HA 4.263 4.263 4.270 -0.007 RESID 437 (E): H 8.381 8.381 8.745 -0.364 RESID 438 (Y): HA 4.356 4.356 4.373 -0.017 RESID 438 (Y): H 8.311 8.311 8.102 0.209 RESID 439 (K): HA 5.275 5.275 4.514 0.761 RESID 439 (K): H 8.003 8.003 8.490 -0.487 RESID 440 (T): HA 4.465 4.465 4.609 -0.144 RESID 440 (T): H 9.101 9.101 8.180 0.921 RESID 441 (A): HA 3.977 3.977 4.058 -0.081 RESID 441 (A): H 7.822 7.822 8.791 -0.969 RESID 442 (D): HA 4.475 4.475 4.540 -0.065 RESID 442 (D): H 7.910 7.910 8.015 -0.105 RESID 443 (G): H 7.817 7.817 7.967 -0.150 RESID 444 (K): HA 4.363 4.363 4.754 -0.391 RESID 444 (K): H 7.760 7.760 8.440 -0.680 RESID 445 (T): HA 4.807 4.807 5.229 -0.422 RESID 445 (T): H 8.531 8.531 8.715 -0.184 RESID 446 (Y): HA 4.616 4.616 4.834 -0.218 RESID 446 (Y): H 8.575 8.575 7.814 0.761 RESID 447 (Y): HA 4.836 4.836 5.124 -0.288 RESID 447 (Y): H 8.820 8.820 9.230 -0.410 RESID 448 (Y): HA 5.294 5.294 5.134 0.160 RESID 448 (Y): H 9.355 9.355 9.535 -0.180 RESID 449 (N): HA 4.179 4.179 4.736 -0.557 RESID 449 (N): H 8.224 8.224 8.858 -0.634 RESID 450 (N): HA 4.014 4.014 4.821 -0.807 RESID 450 (N): H 8.494 8.494 8.332 0.162 RESID 451 (R): HA 4.106 4.106 4.353 -0.247 RESID 451 (R): H 8.352 8.352 7.951 0.401 RESID 452 (T): HA 3.851 3.851 4.437 -0.586 RESID 452 (T): H 7.881 7.881 8.095 -0.214 RESID 453 (L): HA 3.572 3.572 3.932 -0.360 RESID 453 (L): H 7.764 7.764 7.940 -0.176 RESID 454 (E): HA 4.132 4.132 4.284 -0.152 RESID 454 (E): H 6.840 6.840 7.450 -0.610 RESID 455 (S): HA 5.562 5.562 4.729 0.833 RESID 455 (S): H 7.943 7.943 8.526 -0.583 RESID 456 (Y): HA 4.627 4.627 4.869 -0.242 RESID 456 (Y): H 9.218 9.218 9.216 0.002 RESID 457 (W): HA 4.794 4.794 4.718 0.076 RESID 457 (W): H 8.718 8.718 9.078 -0.360 RESID 458 (E): HA 4.304 4.304 4.724 -0.420 RESID 458 (E): H 7.604 7.604 7.843 -0.239 RESID 459 (K): HA 2.839 2.839 3.994 -1.155 RESID 459 (K): H 8.167 8.167 8.596 -0.429 RESID 460 (P): HA 3.809 3.809 4.119 -0.310 RESID 461 (Q): HA 3.650 3.650 3.924 -0.274 RESID 461 (Q): H 8.329 8.329 8.565 -0.236 RESID 462 (E): HA 3.941 3.941 4.135 -0.194 RESID 462 (E): H 8.711 8.711 8.151 0.560 RESID 463 (L): HA 4.129 4.129 4.213 -0.084 RESID 463 (L): H 7.602 7.602 7.447 0.155 N HA C CA CB H RESID 430 (T): ----- -0.045 ----- ----- ----- -0.636 RESID 431 (A): ----- -0.477 ----- ----- ----- 0.427 RESID 432 (V): ----- -0.631 ----- ----- ----- -0.214 RESID 433 (S): ----- -0.132 ----- ----- ----- -0.646 RESID 434 (E): ----- -0.325 ----- ----- ----- 0.316 RESID 435 (W): ----- 0.083 ----- ----- ----- 0.535 RESID 436 (T): ----- -0.219 ----- ----- ----- 0.236 RESID 437 (E): ----- -0.007 ----- ----- ----- -0.364 RESID 438 (Y): ----- -0.017 ----- ----- ----- 0.209 RESID 439 (K): ----- 0.761 ----- ----- ----- -0.487 RESID 440 (T): ----- -0.144 ----- ----- ----- 0.921 RESID 441 (A): ----- -0.081 ----- ----- ----- -0.969 RESID 442 (D): ----- -0.065 ----- ----- ----- -0.105 RESID 443 (G): ----- ----- ----- ----- ----- -0.150 RESID 444 (K): ----- -0.391 ----- ----- ----- -0.680 RESID 445 (T): ----- -0.422 ----- ----- ----- -0.184 RESID 446 (Y): ----- -0.218 ----- ----- ----- 0.761 RESID 447 (Y): ----- -0.288 ----- ----- ----- -0.410 RESID 448 (Y): ----- 0.160 ----- ----- ----- -0.180 RESID 449 (N): ----- -0.557 ----- ----- ----- -0.634 RESID 450 (N): ----- -0.807 ----- ----- ----- 0.162 RESID 451 (R): ----- -0.247 ----- ----- ----- 0.401 RESID 452 (T): ----- -0.586 ----- ----- ----- -0.214 RESID 453 (L): ----- -0.360 ----- ----- ----- -0.176 RESID 454 (E): ----- -0.152 ----- ----- ----- -0.610 RESID 455 (S): ----- 0.833 ----- ----- ----- -0.583 RESID 456 (Y): ----- -0.242 ----- ----- ----- 0.002 RESID 457 (W): ----- 0.076 ----- ----- ----- -0.360 RESID 458 (E): ----- -0.420 ----- ----- ----- -0.239 RESID 459 (K): ----- -1.155 ----- ----- ----- -0.429 RESID 460 (P): ----- -0.310 ----- ----- ----- ----- RESID 461 (Q): ----- -0.274 ----- ----- ----- -0.236 RESID 462 (E): ----- -0.194 ----- ----- ----- 0.560 RESID 463 (L): ----- -0.084 ----- ----- ----- 0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 36 Average Difference: 0.207 +/- 0.375 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 34 Average Difference: 0.107 +/- 0.454 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.775 -0.624 RESID 429 (A): H 8.084 8.084 7.798 0.286 RESID 430 (T): HA 4.104 4.104 4.404 -0.300 RESID 430 (T): H 8.025 8.025 8.495 -0.470 RESID 431 (A): HA 4.150 4.150 4.757 -0.607 RESID 431 (A): H 8.168 8.168 7.906 0.262 RESID 432 (V): HA 3.896 3.896 4.412 -0.516 RESID 432 (V): H 8.028 8.028 8.216 -0.188 RESID 433 (S): HA 4.294 4.294 4.665 -0.371 RESID 433 (S): H 8.212 8.212 8.610 -0.398 RESID 434 (E): HA 3.918 3.918 4.083 -0.165 RESID 434 (E): H 8.569 8.569 8.386 0.183 RESID 435 (W): HA 5.252 5.252 5.076 0.176 RESID 435 (W): H 7.924 7.924 7.766 0.158 RESID 436 (T): HA 4.330 4.330 4.720 -0.390 RESID 436 (T): H 9.391 9.391 9.163 0.228 RESID 437 (E): HA 4.263 4.263 4.553 -0.290 RESID 437 (E): H 8.381 8.381 8.648 -0.267 RESID 438 (Y): HA 4.356 4.356 4.368 -0.012 RESID 438 (Y): H 8.311 8.311 8.267 0.044 RESID 439 (K): HA 5.275 5.275 4.834 0.441 RESID 439 (K): H 8.003 8.003 8.524 -0.521 RESID 440 (T): HA 4.465 4.465 4.642 -0.177 RESID 440 (T): H 9.101 9.101 8.861 0.240 RESID 441 (A): HA 3.977 3.977 4.146 -0.169 RESID 441 (A): H 7.822 7.822 8.715 -0.893 RESID 442 (D): HA 4.475 4.475 4.568 -0.093 RESID 442 (D): H 7.910 7.910 8.104 -0.194 RESID 443 (G): H 7.817 7.817 7.888 -0.071 RESID 444 (K): HA 4.363 4.363 4.783 -0.420 RESID 444 (K): H 7.760 7.760 8.181 -0.421 RESID 445 (T): HA 4.807 4.807 5.293 -0.486 RESID 445 (T): H 8.531 8.531 8.699 -0.168 RESID 446 (Y): HA 4.616 4.616 4.874 -0.258 RESID 446 (Y): H 8.575 8.575 8.041 0.534 RESID 447 (Y): HA 4.836 4.836 4.719 0.117 RESID 447 (Y): H 8.820 8.820 9.261 -0.441 RESID 448 (Y): HA 5.294 5.294 5.239 0.055 RESID 448 (Y): H 9.355 9.355 9.428 -0.073 RESID 449 (N): HA 4.179 4.179 4.841 -0.662 RESID 449 (N): H 8.224 8.224 8.777 -0.553 RESID 450 (N): HA 4.014 4.014 4.330 -0.316 RESID 450 (N): H 8.494 8.494 8.450 0.044 RESID 451 (R): HA 4.106 4.106 4.189 -0.083 RESID 451 (R): H 8.352 8.352 7.558 0.794 RESID 452 (T): HA 3.851 3.851 4.348 -0.497 RESID 452 (T): H 7.881 7.881 8.354 -0.473 RESID 453 (L): HA 3.572 3.572 3.723 -0.151 RESID 453 (L): H 7.764 7.764 7.628 0.136 RESID 454 (E): HA 4.132 4.132 4.546 -0.414 RESID 454 (E): H 6.840 6.840 7.513 -0.673 RESID 455 (S): HA 5.562 5.562 5.325 0.237 RESID 455 (S): H 7.943 7.943 8.821 -0.878 RESID 456 (Y): HA 4.627 4.627 4.883 -0.256 RESID 456 (Y): H 9.218 9.218 9.296 -0.078 RESID 457 (W): HA 4.794 4.794 4.843 -0.049 RESID 457 (W): H 8.718 8.718 8.802 -0.084 RESID 458 (E): HA 4.304 4.304 4.586 -0.282 RESID 458 (E): H 7.604 7.604 8.163 -0.559 RESID 459 (K): HA 2.839 2.839 4.043 -1.204 RESID 459 (K): H 8.167 8.167 8.414 -0.247 RESID 460 (P): HA 3.809 3.809 4.039 -0.230 RESID 461 (Q): HA 3.650 3.650 3.996 -0.346 RESID 461 (Q): H 8.329 8.329 8.652 -0.323 RESID 462 (E): HA 3.941 3.941 4.147 -0.206 RESID 462 (E): H 8.711 8.711 8.409 0.302 RESID 463 (L): HA 4.129 4.129 4.136 -0.007 RESID 463 (L): H 7.602 7.602 7.243 0.359 N HA C CA CB H RESID 430 (T): ----- -0.300 ----- ----- ----- -0.470 RESID 431 (A): ----- -0.607 ----- ----- ----- 0.262 RESID 432 (V): ----- -0.516 ----- ----- ----- -0.188 RESID 433 (S): ----- -0.371 ----- ----- ----- -0.398 RESID 434 (E): ----- -0.165 ----- ----- ----- 0.183 RESID 435 (W): ----- 0.176 ----- ----- ----- 0.158 RESID 436 (T): ----- -0.390 ----- ----- ----- 0.228 RESID 437 (E): ----- -0.290 ----- ----- ----- -0.267 RESID 438 (Y): ----- -0.012 ----- ----- ----- 0.044 RESID 439 (K): ----- 0.441 ----- ----- ----- -0.521 RESID 440 (T): ----- -0.177 ----- ----- ----- 0.240 RESID 441 (A): ----- -0.169 ----- ----- ----- -0.893 RESID 442 (D): ----- -0.093 ----- ----- ----- -0.194 RESID 443 (G): ----- ----- ----- ----- ----- -0.071 RESID 444 (K): ----- -0.420 ----- ----- ----- -0.421 RESID 445 (T): ----- -0.486 ----- ----- ----- -0.168 RESID 446 (Y): ----- -0.258 ----- ----- ----- 0.534 RESID 447 (Y): ----- 0.117 ----- ----- ----- -0.441 RESID 448 (Y): ----- 0.055 ----- ----- ----- -0.073 RESID 449 (N): ----- -0.662 ----- ----- ----- -0.553 RESID 450 (N): ----- -0.316 ----- ----- ----- 0.044 RESID 451 (R): ----- -0.083 ----- ----- ----- 0.794 RESID 452 (T): ----- -0.497 ----- ----- ----- -0.473 RESID 453 (L): ----- -0.151 ----- ----- ----- 0.136 RESID 454 (E): ----- -0.414 ----- ----- ----- -0.673 RESID 455 (S): ----- 0.237 ----- ----- ----- -0.878 RESID 456 (Y): ----- -0.256 ----- ----- ----- -0.078 RESID 457 (W): ----- -0.049 ----- ----- ----- -0.084 RESID 458 (E): ----- -0.282 ----- ----- ----- -0.559 RESID 459 (K): ----- -1.204 ----- ----- ----- -0.247 RESID 460 (P): ----- -0.230 ----- ----- ----- ----- RESID 461 (Q): ----- -0.346 ----- ----- ----- -0.323 RESID 462 (E): ----- -0.206 ----- ----- ----- 0.302 RESID 463 (L): ----- -0.007 ----- ----- ----- 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 36 Average Difference: 0.231 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: 0.129 +/- 0.395 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.223 -0.072 RESID 429 (A): H 8.084 8.084 8.178 -0.094 RESID 430 (T): HA 4.104 4.104 4.177 -0.073 RESID 430 (T): H 8.025 8.025 8.218 -0.193 RESID 431 (A): HA 4.150 4.150 4.756 -0.606 RESID 431 (A): H 8.168 8.168 8.578 -0.410 RESID 432 (V): HA 3.896 3.896 4.351 -0.455 RESID 432 (V): H 8.028 8.028 8.356 -0.328 RESID 433 (S): HA 4.294 4.294 4.675 -0.381 RESID 433 (S): H 8.212 8.212 8.775 -0.563 RESID 434 (E): HA 3.918 3.918 4.316 -0.398 RESID 434 (E): H 8.569 8.569 8.212 0.357 RESID 435 (W): HA 5.252 5.252 5.293 -0.041 RESID 435 (W): H 7.924 7.924 7.385 0.539 RESID 436 (T): HA 4.330 4.330 4.730 -0.400 RESID 436 (T): H 9.391 9.391 9.253 0.138 RESID 437 (E): HA 4.263 4.263 4.323 -0.060 RESID 437 (E): H 8.381 8.381 8.671 -0.290 RESID 438 (Y): HA 4.356 4.356 4.383 -0.027 RESID 438 (Y): H 8.311 8.311 8.059 0.253 RESID 439 (K): HA 5.275 5.275 4.997 0.278 RESID 439 (K): H 8.003 8.003 8.476 -0.473 RESID 440 (T): HA 4.465 4.465 4.685 -0.220 RESID 440 (T): H 9.101 9.101 8.586 0.515 RESID 441 (A): HA 3.977 3.977 4.134 -0.157 RESID 441 (A): H 7.822 7.822 8.830 -1.008 RESID 442 (D): HA 4.475 4.475 4.566 -0.091 RESID 442 (D): H 7.910 7.910 8.100 -0.190 RESID 443 (G): H 7.817 7.817 7.811 0.006 RESID 444 (K): HA 4.363 4.363 4.822 -0.459 RESID 444 (K): H 7.760 7.760 7.993 -0.233 RESID 445 (T): HA 4.807 4.807 5.183 -0.376 RESID 445 (T): H 8.531 8.531 8.896 -0.365 RESID 446 (Y): HA 4.616 4.616 4.700 -0.084 RESID 446 (Y): H 8.575 8.575 7.984 0.591 RESID 447 (Y): HA 4.836 4.836 4.853 -0.017 RESID 447 (Y): H 8.820 8.820 9.221 -0.401 RESID 448 (Y): HA 5.294 5.294 4.974 0.320 RESID 448 (Y): H 9.355 9.355 9.466 -0.111 RESID 449 (N): HA 4.179 4.179 4.842 -0.663 RESID 449 (N): H 8.224 8.224 8.690 -0.466 RESID 450 (N): HA 4.014 4.014 4.419 -0.405 RESID 450 (N): H 8.494 8.494 8.737 -0.243 RESID 451 (R): HA 4.106 4.106 4.232 -0.126 RESID 451 (R): H 8.352 8.352 7.585 0.766 RESID 452 (T): HA 3.851 3.851 4.332 -0.481 RESID 452 (T): H 7.881 7.881 8.306 -0.425 RESID 453 (L): HA 3.572 3.572 3.635 -0.063 RESID 453 (L): H 7.764 7.764 7.619 0.145 RESID 454 (E): HA 4.132 4.132 4.495 -0.363 RESID 454 (E): H 6.840 6.840 7.312 -0.472 RESID 455 (S): HA 5.562 5.562 5.103 0.459 RESID 455 (S): H 7.943 7.943 8.629 -0.686 RESID 456 (Y): HA 4.627 4.627 4.807 -0.180 RESID 456 (Y): H 9.218 9.218 9.342 -0.124 RESID 457 (W): HA 4.794 4.794 4.817 -0.023 RESID 457 (W): H 8.718 8.718 8.931 -0.213 RESID 458 (E): HA 4.304 4.304 4.677 -0.373 RESID 458 (E): H 7.604 7.604 8.156 -0.552 RESID 459 (K): HA 2.839 2.839 3.849 -1.010 RESID 459 (K): H 8.167 8.167 8.321 -0.154 RESID 460 (P): HA 3.809 3.809 4.174 -0.365 RESID 461 (Q): HA 3.650 3.650 3.967 -0.317 RESID 461 (Q): H 8.329 8.329 8.459 -0.130 RESID 462 (E): HA 3.941 3.941 4.065 -0.124 RESID 462 (E): H 8.711 8.711 8.062 0.649 RESID 463 (L): HA 4.129 4.129 4.234 -0.105 RESID 463 (L): H 7.602 7.602 7.371 0.231 N HA C CA CB H RESID 430 (T): ----- -0.073 ----- ----- ----- -0.193 RESID 431 (A): ----- -0.606 ----- ----- ----- -0.410 RESID 432 (V): ----- -0.455 ----- ----- ----- -0.328 RESID 433 (S): ----- -0.381 ----- ----- ----- -0.563 RESID 434 (E): ----- -0.398 ----- ----- ----- 0.357 RESID 435 (W): ----- -0.041 ----- ----- ----- 0.539 RESID 436 (T): ----- -0.400 ----- ----- ----- 0.138 RESID 437 (E): ----- -0.060 ----- ----- ----- -0.290 RESID 438 (Y): ----- -0.027 ----- ----- ----- 0.253 RESID 439 (K): ----- 0.278 ----- ----- ----- -0.473 RESID 440 (T): ----- -0.220 ----- ----- ----- 0.515 RESID 441 (A): ----- -0.157 ----- ----- ----- -1.008 RESID 442 (D): ----- -0.091 ----- ----- ----- -0.190 RESID 443 (G): ----- ----- ----- ----- ----- 0.006 RESID 444 (K): ----- -0.459 ----- ----- ----- -0.233 RESID 445 (T): ----- -0.376 ----- ----- ----- -0.365 RESID 446 (Y): ----- -0.084 ----- ----- ----- 0.591 RESID 447 (Y): ----- -0.017 ----- ----- ----- -0.401 RESID 448 (Y): ----- 0.320 ----- ----- ----- -0.111 RESID 449 (N): ----- -0.663 ----- ----- ----- -0.466 RESID 450 (N): ----- -0.405 ----- ----- ----- -0.243 RESID 451 (R): ----- -0.126 ----- ----- ----- 0.766 RESID 452 (T): ----- -0.481 ----- ----- ----- -0.425 RESID 453 (L): ----- -0.063 ----- ----- ----- 0.145 RESID 454 (E): ----- -0.363 ----- ----- ----- -0.472 RESID 455 (S): ----- 0.459 ----- ----- ----- -0.686 RESID 456 (Y): ----- -0.180 ----- ----- ----- -0.124 RESID 457 (W): ----- -0.023 ----- ----- ----- -0.213 RESID 458 (E): ----- -0.373 ----- ----- ----- -0.552 RESID 459 (K): ----- -1.010 ----- ----- ----- -0.154 RESID 460 (P): ----- -0.365 ----- ----- ----- ----- RESID 461 (Q): ----- -0.317 ----- ----- ----- -0.130 RESID 462 (E): ----- -0.124 ----- ----- ----- 0.649 RESID 463 (L): ----- -0.105 ----- ----- ----- 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 36 Average Difference: 0.202 +/- 0.294 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 34 Average Difference: 0.116 +/- 0.414 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.595 -0.444 RESID 429 (A): H 8.084 8.084 8.784 -0.700 RESID 430 (T): HA 4.104 4.104 4.354 -0.250 RESID 430 (T): H 8.025 8.025 7.811 0.214 RESID 431 (A): HA 4.150 4.150 4.225 -0.075 RESID 431 (A): H 8.168 8.168 8.089 0.079 RESID 432 (V): HA 3.896 3.896 4.340 -0.444 RESID 432 (V): H 8.028 8.028 8.091 -0.063 RESID 433 (S): HA 4.294 4.294 4.694 -0.400 RESID 433 (S): H 8.212 8.212 8.552 -0.340 RESID 434 (E): HA 3.918 3.918 4.331 -0.413 RESID 434 (E): H 8.569 8.569 8.334 0.235 RESID 435 (W): HA 5.252 5.252 5.209 0.043 RESID 435 (W): H 7.924 7.924 8.347 -0.423 RESID 436 (T): HA 4.330 4.330 4.619 -0.289 RESID 436 (T): H 9.391 9.391 9.284 0.107 RESID 437 (E): HA 4.263 4.263 4.714 -0.451 RESID 437 (E): H 8.381 8.381 8.688 -0.307 RESID 438 (Y): HA 4.356 4.356 4.463 -0.107 RESID 438 (Y): H 8.311 8.311 8.104 0.207 RESID 439 (K): HA 5.275 5.275 4.975 0.300 RESID 439 (K): H 8.003 8.003 8.489 -0.486 RESID 440 (T): HA 4.465 4.465 4.617 -0.152 RESID 440 (T): H 9.101 9.101 8.752 0.349 RESID 441 (A): HA 3.977 3.977 4.118 -0.141 RESID 441 (A): H 7.822 7.822 8.739 -0.917 RESID 442 (D): HA 4.475 4.475 4.559 -0.084 RESID 442 (D): H 7.910 7.910 8.108 -0.198 RESID 443 (G): H 7.817 7.817 8.115 -0.298 RESID 444 (K): HA 4.363 4.363 4.692 -0.329 RESID 444 (K): H 7.760 7.760 8.390 -0.630 RESID 445 (T): HA 4.807 4.807 5.264 -0.457 RESID 445 (T): H 8.531 8.531 8.732 -0.201 RESID 446 (Y): HA 4.616 4.616 4.665 -0.049 RESID 446 (Y): H 8.575 8.575 7.817 0.758 RESID 447 (Y): HA 4.836 4.836 4.721 0.115 RESID 447 (Y): H 8.820 8.820 9.030 -0.210 RESID 448 (Y): HA 5.294 5.294 5.284 0.010 RESID 448 (Y): H 9.355 9.355 9.396 -0.041 RESID 449 (N): HA 4.179 4.179 4.422 -0.243 RESID 449 (N): H 8.224 8.224 8.653 -0.429 RESID 450 (N): HA 4.014 4.014 4.703 -0.689 RESID 450 (N): H 8.494 8.494 8.175 0.319 RESID 451 (R): HA 4.106 4.106 4.196 -0.090 RESID 451 (R): H 8.352 8.352 7.521 0.831 RESID 452 (T): HA 3.851 3.851 4.331 -0.480 RESID 452 (T): H 7.881 7.881 8.478 -0.597 RESID 453 (L): HA 3.572 3.572 3.856 -0.284 RESID 453 (L): H 7.764 7.764 7.869 -0.105 RESID 454 (E): HA 4.132 4.132 4.286 -0.154 RESID 454 (E): H 6.840 6.840 7.233 -0.393 RESID 455 (S): HA 5.562 5.562 4.860 0.702 RESID 455 (S): H 7.943 7.943 8.549 -0.606 RESID 456 (Y): HA 4.627 4.627 4.899 -0.272 RESID 456 (Y): H 9.218 9.218 9.275 -0.057 RESID 457 (W): HA 4.794 4.794 4.757 0.037 RESID 457 (W): H 8.718 8.718 8.960 -0.242 RESID 458 (E): HA 4.304 4.304 4.775 -0.471 RESID 458 (E): H 7.604 7.604 7.760 -0.156 RESID 459 (K): HA 2.839 2.839 4.180 -1.341 RESID 459 (K): H 8.167 8.167 8.678 -0.511 RESID 460 (P): HA 3.809 3.809 4.391 -0.582 RESID 461 (Q): HA 3.650 3.650 3.960 -0.310 RESID 461 (Q): H 8.329 8.329 8.548 -0.219 RESID 462 (E): HA 3.941 3.941 4.108 -0.167 RESID 462 (E): H 8.711 8.711 8.168 0.543 RESID 463 (L): HA 4.129 4.129 3.922 0.207 RESID 463 (L): H 7.602 7.602 7.188 0.414 N HA C CA CB H RESID 430 (T): ----- -0.250 ----- ----- ----- 0.214 RESID 431 (A): ----- -0.075 ----- ----- ----- 0.079 RESID 432 (V): ----- -0.444 ----- ----- ----- -0.063 RESID 433 (S): ----- -0.400 ----- ----- ----- -0.340 RESID 434 (E): ----- -0.413 ----- ----- ----- 0.235 RESID 435 (W): ----- 0.043 ----- ----- ----- -0.423 RESID 436 (T): ----- -0.289 ----- ----- ----- 0.107 RESID 437 (E): ----- -0.451 ----- ----- ----- -0.307 RESID 438 (Y): ----- -0.107 ----- ----- ----- 0.207 RESID 439 (K): ----- 0.300 ----- ----- ----- -0.486 RESID 440 (T): ----- -0.152 ----- ----- ----- 0.349 RESID 441 (A): ----- -0.141 ----- ----- ----- -0.917 RESID 442 (D): ----- -0.084 ----- ----- ----- -0.198 RESID 443 (G): ----- ----- ----- ----- ----- -0.298 RESID 444 (K): ----- -0.329 ----- ----- ----- -0.630 RESID 445 (T): ----- -0.457 ----- ----- ----- -0.201 RESID 446 (Y): ----- -0.049 ----- ----- ----- 0.758 RESID 447 (Y): ----- 0.115 ----- ----- ----- -0.210 RESID 448 (Y): ----- 0.010 ----- ----- ----- -0.041 RESID 449 (N): ----- -0.243 ----- ----- ----- -0.429 RESID 450 (N): ----- -0.689 ----- ----- ----- 0.319 RESID 451 (R): ----- -0.090 ----- ----- ----- 0.831 RESID 452 (T): ----- -0.480 ----- ----- ----- -0.597 RESID 453 (L): ----- -0.284 ----- ----- ----- -0.105 RESID 454 (E): ----- -0.154 ----- ----- ----- -0.393 RESID 455 (S): ----- 0.702 ----- ----- ----- -0.606 RESID 456 (Y): ----- -0.272 ----- ----- ----- -0.057 RESID 457 (W): ----- 0.037 ----- ----- ----- -0.242 RESID 458 (E): ----- -0.471 ----- ----- ----- -0.156 RESID 459 (K): ----- -1.341 ----- ----- ----- -0.511 RESID 460 (P): ----- -0.582 ----- ----- ----- ----- RESID 461 (Q): ----- -0.310 ----- ----- ----- -0.219 RESID 462 (E): ----- -0.167 ----- ----- ----- 0.543 RESID 463 (L): ----- 0.207 ----- ----- ----- 0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 36 Average Difference: 0.209 +/- 0.344 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 34 Average Difference: 0.120 +/- 0.414 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.132 0.019 RESID 429 (A): H 8.084 8.084 8.327 -0.243 RESID 430 (T): HA 4.104 4.104 4.034 0.070 RESID 430 (T): H 8.025 8.025 8.236 -0.211 RESID 431 (A): HA 4.150 4.150 4.157 -0.007 RESID 431 (A): H 8.168 8.168 8.183 -0.015 RESID 432 (V): HA 3.896 3.896 4.288 -0.392 RESID 432 (V): H 8.028 8.028 8.062 -0.034 RESID 433 (S): HA 4.294 4.294 4.487 -0.193 RESID 433 (S): H 8.212 8.212 8.742 -0.530 RESID 434 (E): HA 3.918 3.918 4.227 -0.309 RESID 434 (E): H 8.569 8.569 8.213 0.356 RESID 435 (W): HA 5.252 5.252 5.114 0.138 RESID 435 (W): H 7.924 7.924 7.316 0.608 RESID 436 (T): HA 4.330 4.330 4.782 -0.452 RESID 436 (T): H 9.391 9.391 8.351 1.040 RESID 437 (E): HA 4.263 4.263 4.286 -0.023 RESID 437 (E): H 8.381 8.381 8.536 -0.155 RESID 438 (Y): HA 4.356 4.356 4.401 -0.045 RESID 438 (Y): H 8.311 8.311 8.344 -0.033 RESID 439 (K): HA 5.275 5.275 4.503 0.772 RESID 439 (K): H 8.003 8.003 8.553 -0.550 RESID 440 (T): HA 4.465 4.465 4.600 -0.135 RESID 440 (T): H 9.101 9.101 8.598 0.503 RESID 441 (A): HA 3.977 3.977 4.085 -0.108 RESID 441 (A): H 7.822 7.822 8.772 -0.950 RESID 442 (D): HA 4.475 4.475 4.545 -0.070 RESID 442 (D): H 7.910 7.910 7.994 -0.084 RESID 443 (G): H 7.817 7.817 8.141 -0.324 RESID 444 (K): HA 4.363 4.363 4.833 -0.470 RESID 444 (K): H 7.760 7.760 8.261 -0.501 RESID 445 (T): HA 4.807 4.807 5.553 -0.746 RESID 445 (T): H 8.531 8.531 8.907 -0.376 RESID 446 (Y): HA 4.616 4.616 4.799 -0.183 RESID 446 (Y): H 8.575 8.575 8.379 0.196 RESID 447 (Y): HA 4.836 4.836 5.093 -0.257 RESID 447 (Y): H 8.820 8.820 9.172 -0.352 RESID 448 (Y): HA 5.294 5.294 5.025 0.269 RESID 448 (Y): H 9.355 9.355 9.440 -0.085 RESID 449 (N): HA 4.179 4.179 5.013 -0.834 RESID 449 (N): H 8.224 8.224 8.649 -0.425 RESID 450 (N): HA 4.014 4.014 4.451 -0.437 RESID 450 (N): H 8.494 8.494 8.444 0.050 RESID 451 (R): HA 4.106 4.106 4.198 -0.092 RESID 451 (R): H 8.352 8.352 8.465 -0.113 RESID 452 (T): HA 3.851 3.851 4.392 -0.541 RESID 452 (T): H 7.881 7.881 8.247 -0.366 RESID 453 (L): HA 3.572 3.572 3.596 -0.024 RESID 453 (L): H 7.764 7.764 7.646 0.118 RESID 454 (E): HA 4.132 4.132 4.275 -0.143 RESID 454 (E): H 6.840 6.840 7.217 -0.377 RESID 455 (S): HA 5.562 5.562 5.705 -0.143 RESID 455 (S): H 7.943 7.943 8.219 -0.276 RESID 456 (Y): HA 4.627 4.627 4.878 -0.251 RESID 456 (Y): H 9.218 9.218 8.723 0.495 RESID 457 (W): HA 4.794 4.794 5.154 -0.360 RESID 457 (W): H 8.718 8.718 8.849 -0.131 RESID 458 (E): HA 4.304 4.304 4.724 -0.420 RESID 458 (E): H 7.604 7.604 7.945 -0.341 RESID 459 (K): HA 2.839 2.839 3.252 -0.413 RESID 459 (K): H 8.167 8.167 8.384 -0.217 RESID 460 (P): HA 3.809 3.809 3.967 -0.158 RESID 461 (Q): HA 3.650 3.650 3.898 -0.248 RESID 461 (Q): H 8.329 8.329 8.680 -0.351 RESID 462 (E): HA 3.941 3.941 4.043 -0.102 RESID 462 (E): H 8.711 8.711 8.502 0.209 RESID 463 (L): HA 4.129 4.129 4.301 -0.172 RESID 463 (L): H 7.602 7.602 7.430 0.172 N HA C CA CB H RESID 430 (T): ----- 0.070 ----- ----- ----- -0.211 RESID 431 (A): ----- -0.007 ----- ----- ----- -0.015 RESID 432 (V): ----- -0.392 ----- ----- ----- -0.034 RESID 433 (S): ----- -0.193 ----- ----- ----- -0.530 RESID 434 (E): ----- -0.309 ----- ----- ----- 0.356 RESID 435 (W): ----- 0.138 ----- ----- ----- 0.608 RESID 436 (T): ----- -0.452 ----- ----- ----- 1.040 RESID 437 (E): ----- -0.023 ----- ----- ----- -0.155 RESID 438 (Y): ----- -0.045 ----- ----- ----- -0.033 RESID 439 (K): ----- 0.772 ----- ----- ----- -0.550 RESID 440 (T): ----- -0.135 ----- ----- ----- 0.503 RESID 441 (A): ----- -0.108 ----- ----- ----- -0.950 RESID 442 (D): ----- -0.070 ----- ----- ----- -0.084 RESID 443 (G): ----- ----- ----- ----- ----- -0.324 RESID 444 (K): ----- -0.470 ----- ----- ----- -0.501 RESID 445 (T): ----- -0.746 ----- ----- ----- -0.376 RESID 446 (Y): ----- -0.183 ----- ----- ----- 0.196 RESID 447 (Y): ----- -0.257 ----- ----- ----- -0.352 RESID 448 (Y): ----- 0.269 ----- ----- ----- -0.085 RESID 449 (N): ----- -0.834 ----- ----- ----- -0.425 RESID 450 (N): ----- -0.437 ----- ----- ----- 0.050 RESID 451 (R): ----- -0.092 ----- ----- ----- -0.113 RESID 452 (T): ----- -0.541 ----- ----- ----- -0.366 RESID 453 (L): ----- -0.024 ----- ----- ----- 0.118 RESID 454 (E): ----- -0.143 ----- ----- ----- -0.377 RESID 455 (S): ----- -0.143 ----- ----- ----- -0.276 RESID 456 (Y): ----- -0.251 ----- ----- ----- 0.495 RESID 457 (W): ----- -0.360 ----- ----- ----- -0.131 RESID 458 (E): ----- -0.420 ----- ----- ----- -0.341 RESID 459 (K): ----- -0.413 ----- ----- ----- -0.217 RESID 460 (P): ----- -0.158 ----- ----- ----- ----- RESID 461 (Q): ----- -0.248 ----- ----- ----- -0.351 RESID 462 (E): ----- -0.102 ----- ----- ----- 0.209 RESID 463 (L): ----- -0.172 ----- ----- ----- 0.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 36 Average Difference: 0.171 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 34 Average Difference: 0.097 +/- 0.389 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.390 -0.239 RESID 429 (A): H 8.084 8.084 8.699 -0.615 RESID 430 (T): HA 4.104 4.104 4.452 -0.348 RESID 430 (T): H 8.025 8.025 7.593 0.432 RESID 431 (A): HA 4.150 4.150 4.448 -0.298 RESID 431 (A): H 8.168 8.168 8.527 -0.359 RESID 432 (V): HA 3.896 3.896 4.076 -0.180 RESID 432 (V): H 8.028 8.028 7.762 0.266 RESID 433 (S): HA 4.294 4.294 4.573 -0.279 RESID 433 (S): H 8.212 8.212 8.696 -0.484 RESID 434 (E): HA 3.918 3.918 4.123 -0.205 RESID 434 (E): H 8.569 8.569 8.445 0.124 RESID 435 (W): HA 5.252 5.252 5.128 0.124 RESID 435 (W): H 7.924 7.924 7.431 0.493 RESID 436 (T): HA 4.330 4.330 4.529 -0.199 RESID 436 (T): H 9.391 9.391 9.045 0.346 RESID 437 (E): HA 4.263 4.263 4.359 -0.096 RESID 437 (E): H 8.381 8.381 8.804 -0.423 RESID 438 (Y): HA 4.356 4.356 4.369 -0.013 RESID 438 (Y): H 8.311 8.311 8.493 -0.182 RESID 439 (K): HA 5.275 5.275 4.864 0.411 RESID 439 (K): H 8.003 8.003 8.530 -0.527 RESID 440 (T): HA 4.465 4.465 4.652 -0.187 RESID 440 (T): H 9.101 9.101 8.612 0.489 RESID 441 (A): HA 3.977 3.977 4.025 -0.048 RESID 441 (A): H 7.822 7.822 8.839 -1.017 RESID 442 (D): HA 4.475 4.475 4.551 -0.076 RESID 442 (D): H 7.910 7.910 7.975 -0.065 RESID 443 (G): H 7.817 7.817 8.086 -0.269 RESID 444 (K): HA 4.363 4.363 4.792 -0.429 RESID 444 (K): H 7.760 7.760 8.368 -0.608 RESID 445 (T): HA 4.807 4.807 5.590 -0.783 RESID 445 (T): H 8.531 8.531 8.880 -0.349 RESID 446 (Y): HA 4.616 4.616 4.635 -0.018 RESID 446 (Y): H 8.575 8.575 8.271 0.304 RESID 447 (Y): HA 4.836 4.836 5.201 -0.365 RESID 447 (Y): H 8.820 8.820 9.288 -0.468 RESID 448 (Y): HA 5.294 5.294 4.980 0.314 RESID 448 (Y): H 9.355 9.355 9.456 -0.101 RESID 449 (N): HA 4.179 4.179 4.354 -0.175 RESID 449 (N): H 8.224 8.224 8.450 -0.226 RESID 450 (N): HA 4.014 4.014 4.338 -0.324 RESID 450 (N): H 8.494 8.494 8.700 -0.206 RESID 451 (R): HA 4.106 4.106 4.204 -0.098 RESID 451 (R): H 8.352 8.352 8.561 -0.209 RESID 452 (T): HA 3.851 3.851 4.261 -0.410 RESID 452 (T): H 7.881 7.881 7.558 0.323 RESID 453 (L): HA 3.572 3.572 3.626 -0.054 RESID 453 (L): H 7.764 7.764 7.544 0.220 RESID 454 (E): HA 4.132 4.132 4.494 -0.362 RESID 454 (E): H 6.840 6.840 7.196 -0.356 RESID 455 (S): HA 5.562 5.562 5.185 0.377 RESID 455 (S): H 7.943 7.943 8.606 -0.663 RESID 456 (Y): HA 4.627 4.627 4.968 -0.341 RESID 456 (Y): H 9.218 9.218 9.117 0.101 RESID 457 (W): HA 4.794 4.794 4.868 -0.074 RESID 457 (W): H 8.718 8.718 9.003 -0.285 RESID 458 (E): HA 4.304 4.304 4.656 -0.352 RESID 458 (E): H 7.604 7.604 8.237 -0.633 RESID 459 (K): HA 2.839 2.839 4.028 -1.189 RESID 459 (K): H 8.167 8.167 8.473 -0.306 RESID 460 (P): HA 3.809 3.809 4.354 -0.545 RESID 461 (Q): HA 3.650 3.650 3.993 -0.343 RESID 461 (Q): H 8.329 8.329 8.779 -0.450 RESID 462 (E): HA 3.941 3.941 4.290 -0.349 RESID 462 (E): H 8.711 8.711 8.290 0.421 RESID 463 (L): HA 4.129 4.129 4.026 0.103 RESID 463 (L): H 7.602 7.602 7.471 0.131 N HA C CA CB H RESID 430 (T): ----- -0.348 ----- ----- ----- 0.432 RESID 431 (A): ----- -0.298 ----- ----- ----- -0.359 RESID 432 (V): ----- -0.180 ----- ----- ----- 0.266 RESID 433 (S): ----- -0.279 ----- ----- ----- -0.484 RESID 434 (E): ----- -0.205 ----- ----- ----- 0.124 RESID 435 (W): ----- 0.124 ----- ----- ----- 0.493 RESID 436 (T): ----- -0.199 ----- ----- ----- 0.346 RESID 437 (E): ----- -0.096 ----- ----- ----- -0.423 RESID 438 (Y): ----- -0.013 ----- ----- ----- -0.182 RESID 439 (K): ----- 0.411 ----- ----- ----- -0.527 RESID 440 (T): ----- -0.187 ----- ----- ----- 0.489 RESID 441 (A): ----- -0.048 ----- ----- ----- -1.017 RESID 442 (D): ----- -0.076 ----- ----- ----- -0.065 RESID 443 (G): ----- ----- ----- ----- ----- -0.269 RESID 444 (K): ----- -0.429 ----- ----- ----- -0.608 RESID 445 (T): ----- -0.783 ----- ----- ----- -0.349 RESID 446 (Y): ----- -0.018 ----- ----- ----- 0.304 RESID 447 (Y): ----- -0.365 ----- ----- ----- -0.468 RESID 448 (Y): ----- 0.314 ----- ----- ----- -0.101 RESID 449 (N): ----- -0.175 ----- ----- ----- -0.226 RESID 450 (N): ----- -0.324 ----- ----- ----- -0.206 RESID 451 (R): ----- -0.098 ----- ----- ----- -0.209 RESID 452 (T): ----- -0.410 ----- ----- ----- 0.323 RESID 453 (L): ----- -0.054 ----- ----- ----- 0.220 RESID 454 (E): ----- -0.362 ----- ----- ----- -0.356 RESID 455 (S): ----- 0.377 ----- ----- ----- -0.663 RESID 456 (Y): ----- -0.341 ----- ----- ----- 0.101 RESID 457 (W): ----- -0.074 ----- ----- ----- -0.285 RESID 458 (E): ----- -0.352 ----- ----- ----- -0.633 RESID 459 (K): ----- -1.189 ----- ----- ----- -0.306 RESID 460 (P): ----- -0.545 ----- ----- ----- ----- RESID 461 (Q): ----- -0.343 ----- ----- ----- -0.450 RESID 462 (E): ----- -0.349 ----- ----- ----- 0.421 RESID 463 (L): ----- 0.103 ----- ----- ----- 0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 36 Average Difference: 0.187 +/- 0.315 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 34 Average Difference: 0.151 +/- 0.393 ppm