For BMRB entry 25313: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.143 -0.132 RESID 434 (E): H 8.795 8.795 8.379 0.416 RESID 435 (W): HA 5.038 5.038 4.761 0.277 RESID 435 (W): H 7.984 7.984 7.667 0.317 RESID 436 (T): HA 4.520 4.520 4.425 0.095 RESID 436 (T): H 9.444 9.444 8.736 0.708 RESID 437 (E): HA 4.073 4.073 4.646 -0.573 RESID 437 (E): H 8.548 8.548 8.690 -0.142 RESID 438 (R): HA 4.159 4.159 4.522 -0.363 RESID 438 (R): H 8.503 8.503 7.952 0.551 RESID 439 (K): HA 5.303 5.303 4.871 0.432 RESID 439 (K): H 7.837 7.837 8.561 -0.724 RESID 440 (T): HA 4.632 4.632 4.647 -0.015 RESID 440 (T): H 9.139 9.139 8.835 0.304 RESID 441 (A): HA 3.971 3.971 4.210 -0.239 RESID 441 (A): H 9.083 9.083 8.772 0.311 RESID 442 (D): HA 4.470 4.470 4.519 -0.049 RESID 442 (D): H 7.870 7.870 7.912 -0.042 RESID 443 (G): H 7.785 7.785 8.091 -0.306 RESID 444 (K): HA 4.360 4.360 4.691 -0.331 RESID 444 (K): H 7.816 7.816 7.607 0.209 RESID 445 (T): HA 4.697 4.697 4.799 -0.102 RESID 445 (T): H 8.623 8.623 8.746 -0.123 RESID 446 (Y): HA 4.358 4.358 3.674 0.684 RESID 446 (Y): H 8.534 8.534 8.489 0.045 RESID 447 (Y): HA 4.860 4.860 5.251 -0.391 RESID 447 (Y): H 8.718 8.718 7.463 1.255 RESID 448 (Y): HA 5.295 5.295 4.639 0.656 RESID 448 (Y): H 9.129 9.129 8.054 1.075 RESID 449 (N): HA 3.598 3.598 5.024 -1.426 RESID 449 (N): H 8.091 8.091 8.319 -0.228 RESID 450 (N): HA 3.967 3.967 4.776 -0.809 RESID 450 (N): H 8.311 8.311 8.971 -0.660 RESID 451 (R): HA 4.066 4.066 4.284 -0.218 RESID 451 (R): H 8.323 8.323 8.866 -0.543 RESID 452 (T): HA 3.803 3.803 4.409 -0.606 RESID 452 (T): H 7.670 7.670 7.947 -0.277 RESID 453 (L): HA 3.513 3.513 4.020 -0.507 RESID 453 (L): H 7.711 7.711 8.151 -0.440 RESID 454 (E): HA 4.100 4.100 4.672 -0.572 RESID 454 (E): H 6.934 6.934 8.478 -1.544 RESID 455 (S): HA 5.784 5.784 4.967 0.817 RESID 455 (S): H 8.254 8.254 8.698 -0.444 RESID 456 (T): HA 4.538 4.538 4.782 -0.244 RESID 456 (T): H 9.204 9.204 8.655 0.549 RESID 457 (W): HA 4.719 4.719 4.762 -0.043 RESID 457 (W): H 8.322 8.322 8.686 -0.364 RESID 458 (E): HA 4.217 4.217 4.689 -0.472 RESID 458 (E): H 7.805 7.805 8.088 -0.283 RESID 459 (K): HA 2.627 2.627 4.048 -1.421 RESID 459 (K): H 8.007 8.007 8.555 -0.548 N HA C CA CB H RESID 435 (W): ----- 0.277 ----- ----- ----- 0.317 RESID 436 (T): ----- 0.095 ----- ----- ----- 0.708 RESID 437 (E): ----- -0.573 ----- ----- ----- -0.142 RESID 438 (R): ----- -0.363 ----- ----- ----- 0.551 RESID 439 (K): ----- 0.432 ----- ----- ----- -0.724 RESID 440 (T): ----- -0.015 ----- ----- ----- 0.304 RESID 441 (A): ----- -0.239 ----- ----- ----- 0.311 RESID 442 (D): ----- -0.049 ----- ----- ----- -0.042 RESID 443 (G): ----- ----- ----- ----- ----- -0.306 RESID 444 (K): ----- -0.331 ----- ----- ----- 0.209 RESID 445 (T): ----- -0.102 ----- ----- ----- -0.123 RESID 446 (Y): ----- 0.684 ----- ----- ----- 0.045 RESID 447 (Y): ----- -0.391 ----- ----- ----- 1.255 RESID 448 (Y): ----- 0.656 ----- ----- ----- 1.075 RESID 449 (N): ----- -1.426 ----- ----- ----- -0.228 RESID 450 (N): ----- -0.809 ----- ----- ----- -0.660 RESID 451 (R): ----- -0.218 ----- ----- ----- -0.543 RESID 452 (T): ----- -0.606 ----- ----- ----- -0.277 RESID 453 (L): ----- -0.507 ----- ----- ----- -0.440 RESID 454 (E): ----- -0.572 ----- ----- ----- -1.544 RESID 455 (S): ----- 0.817 ----- ----- ----- -0.444 RESID 456 (T): ----- -0.244 ----- ----- ----- 0.549 RESID 457 (W): ----- -0.043 ----- ----- ----- -0.364 RESID 458 (E): ----- -0.472 ----- ----- ----- -0.283 RESID 459 (K): ----- -1.421 ----- ----- ----- -0.548 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 27 Average Difference: 0.200 +/- 0.545 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: 0.593 ppm Count: 26 Average Difference: 0.036 +/- 0.604 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.197 -0.186 RESID 434 (E): H 8.795 8.795 8.071 0.724 RESID 435 (W): HA 5.038 5.038 4.890 0.148 RESID 435 (W): H 7.984 7.984 7.550 0.434 RESID 436 (T): HA 4.520 4.520 4.445 0.075 RESID 436 (T): H 9.444 9.444 9.044 0.400 RESID 437 (E): HA 4.073 4.073 4.567 -0.494 RESID 437 (E): H 8.548 8.548 8.877 -0.329 RESID 438 (R): HA 4.159 4.159 4.526 -0.367 RESID 438 (R): H 8.503 8.503 7.772 0.731 RESID 439 (K): HA 5.303 5.303 4.866 0.437 RESID 439 (K): H 7.837 7.837 8.439 -0.602 RESID 440 (T): HA 4.632 4.632 4.563 0.069 RESID 440 (T): H 9.139 9.139 8.541 0.598 RESID 441 (A): HA 3.971 3.971 4.207 -0.236 RESID 441 (A): H 9.083 9.083 8.751 0.332 RESID 442 (D): HA 4.470 4.470 4.538 -0.068 RESID 442 (D): H 7.870 7.870 7.734 0.136 RESID 443 (G): H 7.785 7.785 8.045 -0.260 RESID 444 (K): HA 4.360 4.360 4.748 -0.388 RESID 444 (K): H 7.816 7.816 7.600 0.216 RESID 445 (T): HA 4.697 4.697 4.730 -0.033 RESID 445 (T): H 8.623 8.623 8.666 -0.043 RESID 446 (Y): HA 4.358 4.358 3.549 0.809 RESID 446 (Y): H 8.534 8.534 8.204 0.330 RESID 447 (Y): HA 4.860 4.860 5.606 -0.746 RESID 447 (Y): H 8.718 8.718 7.566 1.152 RESID 448 (Y): HA 5.295 5.295 4.839 0.456 RESID 448 (Y): H 9.129 9.129 8.122 1.007 RESID 449 (N): HA 3.598 3.598 5.254 -1.656 RESID 449 (N): H 8.091 8.091 8.605 -0.514 RESID 450 (N): HA 3.967 3.967 4.695 -0.728 RESID 450 (N): H 8.311 8.311 8.485 -0.174 RESID 451 (R): HA 4.066 4.066 4.533 -0.467 RESID 451 (R): H 8.323 8.323 8.797 -0.474 RESID 452 (T): HA 3.803 3.803 4.481 -0.678 RESID 452 (T): H 7.670 7.670 8.477 -0.807 RESID 453 (L): HA 3.513 3.513 3.929 -0.416 RESID 453 (L): H 7.711 7.711 8.134 -0.423 RESID 454 (E): HA 4.100 4.100 4.537 -0.437 RESID 454 (E): H 6.934 6.934 7.327 -0.393 RESID 455 (S): HA 5.784 5.784 5.075 0.709 RESID 455 (S): H 8.254 8.254 8.704 -0.450 RESID 456 (T): HA 4.538 4.538 4.828 -0.290 RESID 456 (T): H 9.204 9.204 8.639 0.566 RESID 457 (W): HA 4.719 4.719 4.858 -0.139 RESID 457 (W): H 8.322 8.322 8.771 -0.449 RESID 458 (E): HA 4.217 4.217 4.747 -0.530 RESID 458 (E): H 7.805 7.805 8.140 -0.335 RESID 459 (K): HA 2.627 2.627 4.004 -1.377 RESID 459 (K): H 8.007 8.007 8.408 -0.401 N HA C CA CB H RESID 435 (W): ----- 0.148 ----- ----- ----- 0.434 RESID 436 (T): ----- 0.075 ----- ----- ----- 0.400 RESID 437 (E): ----- -0.494 ----- ----- ----- -0.329 RESID 438 (R): ----- -0.367 ----- ----- ----- 0.731 RESID 439 (K): ----- 0.437 ----- ----- ----- -0.602 RESID 440 (T): ----- 0.069 ----- ----- ----- 0.598 RESID 441 (A): ----- -0.236 ----- ----- ----- 0.332 RESID 442 (D): ----- -0.068 ----- ----- ----- 0.136 RESID 443 (G): ----- ----- ----- ----- ----- -0.260 RESID 444 (K): ----- -0.388 ----- ----- ----- 0.216 RESID 445 (T): ----- -0.033 ----- ----- ----- -0.043 RESID 446 (Y): ----- 0.809 ----- ----- ----- 0.330 RESID 447 (Y): ----- -0.746 ----- ----- ----- 1.152 RESID 448 (Y): ----- 0.456 ----- ----- ----- 1.007 RESID 449 (N): ----- -1.656 ----- ----- ----- -0.514 RESID 450 (N): ----- -0.728 ----- ----- ----- -0.174 RESID 451 (R): ----- -0.467 ----- ----- ----- -0.474 RESID 452 (T): ----- -0.678 ----- ----- ----- -0.807 RESID 453 (L): ----- -0.416 ----- ----- ----- -0.423 RESID 454 (E): ----- -0.437 ----- ----- ----- -0.393 RESID 455 (S): ----- 0.709 ----- ----- ----- -0.450 RESID 456 (T): ----- -0.290 ----- ----- ----- 0.566 RESID 457 (W): ----- -0.139 ----- ----- ----- -0.449 RESID 458 (E): ----- -0.530 ----- ----- ----- -0.335 RESID 459 (K): ----- -1.377 ----- ----- ----- -0.401 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.594 ppm Count: 27 Average Difference: 0.233 +/- 0.557 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: 0.535 ppm Count: 26 Average Difference: -0.037 +/- 0.544 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.341 -0.330 RESID 434 (E): H 8.795 8.795 7.562 1.233 RESID 435 (W): HA 5.038 5.038 4.871 0.167 RESID 435 (W): H 7.984 7.984 8.374 -0.390 RESID 436 (T): HA 4.520 4.520 4.429 0.091 RESID 436 (T): H 9.444 9.444 8.777 0.667 RESID 437 (E): HA 4.073 4.073 4.616 -0.543 RESID 437 (E): H 8.548 8.548 8.500 0.048 RESID 438 (R): HA 4.159 4.159 4.583 -0.424 RESID 438 (R): H 8.503 8.503 8.084 0.419 RESID 439 (K): HA 5.303 5.303 5.048 0.255 RESID 439 (K): H 7.837 7.837 8.368 -0.531 RESID 440 (T): HA 4.632 4.632 4.511 0.121 RESID 440 (T): H 9.139 9.139 8.454 0.685 RESID 441 (A): HA 3.971 3.971 4.230 -0.259 RESID 441 (A): H 9.083 9.083 8.785 0.298 RESID 442 (D): HA 4.470 4.470 4.580 -0.110 RESID 442 (D): H 7.870 7.870 7.719 0.151 RESID 443 (G): H 7.785 7.785 7.923 -0.138 RESID 444 (K): HA 4.360 4.360 4.736 -0.376 RESID 444 (K): H 7.816 7.816 7.622 0.194 RESID 445 (T): HA 4.697 4.697 4.746 -0.049 RESID 445 (T): H 8.623 8.623 8.581 0.042 RESID 446 (Y): HA 4.358 4.358 3.460 0.898 RESID 446 (Y): H 8.534 8.534 8.435 0.099 RESID 447 (Y): HA 4.860 4.860 5.127 -0.267 RESID 447 (Y): H 8.718 8.718 7.616 1.102 RESID 448 (Y): HA 5.295 5.295 4.766 0.529 RESID 448 (Y): H 9.129 9.129 8.328 0.801 RESID 449 (N): HA 3.598 3.598 4.885 -1.287 RESID 449 (N): H 8.091 8.091 8.501 -0.410 RESID 450 (N): HA 3.967 3.967 4.637 -0.670 RESID 450 (N): H 8.311 8.311 8.709 -0.398 RESID 451 (R): HA 4.066 4.066 4.238 -0.172 RESID 451 (R): H 8.323 8.323 8.762 -0.439 RESID 452 (T): HA 3.803 3.803 4.410 -0.607 RESID 452 (T): H 7.670 7.670 8.385 -0.715 RESID 453 (L): HA 3.513 3.513 3.932 -0.419 RESID 453 (L): H 7.711 7.711 7.760 -0.049 RESID 454 (E): HA 4.100 4.100 4.529 -0.429 RESID 454 (E): H 6.934 6.934 7.504 -0.570 RESID 455 (S): HA 5.784 5.784 4.909 0.875 RESID 455 (S): H 8.254 8.254 8.770 -0.516 RESID 456 (T): HA 4.538 4.538 4.629 -0.091 RESID 456 (T): H 9.204 9.204 8.773 0.431 RESID 457 (W): HA 4.719 4.719 5.026 -0.307 RESID 457 (W): H 8.322 8.322 8.725 -0.403 RESID 458 (E): HA 4.217 4.217 4.707 -0.490 RESID 458 (E): H 7.805 7.805 8.127 -0.322 RESID 459 (K): HA 2.627 2.627 3.822 -1.195 RESID 459 (K): H 8.007 8.007 8.318 -0.311 N HA C CA CB H RESID 435 (W): ----- 0.167 ----- ----- ----- -0.390 RESID 436 (T): ----- 0.091 ----- ----- ----- 0.667 RESID 437 (E): ----- -0.543 ----- ----- ----- 0.048 RESID 438 (R): ----- -0.424 ----- ----- ----- 0.419 RESID 439 (K): ----- 0.255 ----- ----- ----- -0.531 RESID 440 (T): ----- 0.121 ----- ----- ----- 0.685 RESID 441 (A): ----- -0.259 ----- ----- ----- 0.298 RESID 442 (D): ----- -0.110 ----- ----- ----- 0.151 RESID 443 (G): ----- ----- ----- ----- ----- -0.138 RESID 444 (K): ----- -0.376 ----- ----- ----- 0.194 RESID 445 (T): ----- -0.049 ----- ----- ----- 0.042 RESID 446 (Y): ----- 0.898 ----- ----- ----- 0.099 RESID 447 (Y): ----- -0.267 ----- ----- ----- 1.102 RESID 448 (Y): ----- 0.529 ----- ----- ----- 0.801 RESID 449 (N): ----- -1.287 ----- ----- ----- -0.410 RESID 450 (N): ----- -0.670 ----- ----- ----- -0.398 RESID 451 (R): ----- -0.172 ----- ----- ----- -0.439 RESID 452 (T): ----- -0.607 ----- ----- ----- -0.715 RESID 453 (L): ----- -0.419 ----- ----- ----- -0.049 RESID 454 (E): ----- -0.429 ----- ----- ----- -0.570 RESID 455 (S): ----- 0.875 ----- ----- ----- -0.516 RESID 456 (T): ----- -0.091 ----- ----- ----- 0.431 RESID 457 (W): ----- -0.307 ----- ----- ----- -0.403 RESID 458 (E): ----- -0.490 ----- ----- ----- -0.322 RESID 459 (K): ----- -1.195 ----- ----- ----- -0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 27 Average Difference: 0.180 +/- 0.511 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: 0.528 ppm Count: 26 Average Difference: -0.038 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.115 -0.104 RESID 434 (E): H 8.795 8.795 8.157 0.638 RESID 435 (W): HA 5.038 5.038 4.661 0.377 RESID 435 (W): H 7.984 7.984 7.535 0.449 RESID 436 (T): HA 4.520 4.520 4.520 0.000 RESID 436 (T): H 9.444 9.444 8.525 0.919 RESID 437 (E): HA 4.073 4.073 4.542 -0.469 RESID 437 (E): H 8.548 8.548 8.898 -0.350 RESID 438 (R): HA 4.159 4.159 4.431 -0.272 RESID 438 (R): H 8.503 8.503 7.427 1.076 RESID 439 (K): HA 5.303 5.303 4.420 0.883 RESID 439 (K): H 7.837 7.837 8.589 -0.752 RESID 440 (T): HA 4.632 4.632 4.504 0.128 RESID 440 (T): H 9.139 9.139 8.321 0.818 RESID 441 (A): HA 3.971 3.971 4.160 -0.189 RESID 441 (A): H 9.083 9.083 8.769 0.314 RESID 442 (D): HA 4.470 4.470 4.510 -0.040 RESID 442 (D): H 7.870 7.870 8.051 -0.181 RESID 443 (G): H 7.785 7.785 7.898 -0.113 RESID 444 (K): HA 4.360 4.360 4.806 -0.446 RESID 444 (K): H 7.816 7.816 7.651 0.165 RESID 445 (T): HA 4.697 4.697 5.047 -0.350 RESID 445 (T): H 8.623 8.623 8.336 0.287 RESID 446 (Y): HA 4.358 4.358 3.689 0.669 RESID 446 (Y): H 8.534 8.534 8.284 0.250 RESID 447 (Y): HA 4.860 4.860 5.186 -0.326 RESID 447 (Y): H 8.718 8.718 7.685 1.033 RESID 448 (Y): HA 5.295 5.295 5.075 0.220 RESID 448 (Y): H 9.129 9.129 7.898 1.231 RESID 449 (N): HA 3.598 3.598 5.109 -1.511 RESID 449 (N): H 8.091 8.091 8.717 -0.626 RESID 450 (N): HA 3.967 3.967 4.668 -0.701 RESID 450 (N): H 8.311 8.311 8.272 0.039 RESID 451 (R): HA 4.066 4.066 4.229 -0.163 RESID 451 (R): H 8.323 8.323 8.397 -0.074 RESID 452 (T): HA 3.803 3.803 4.413 -0.610 RESID 452 (T): H 7.670 7.670 8.490 -0.820 RESID 453 (L): HA 3.513 3.513 3.948 -0.435 RESID 453 (L): H 7.711 7.711 7.963 -0.252 RESID 454 (E): HA 4.100 4.100 4.651 -0.551 RESID 454 (E): H 6.934 6.934 7.415 -0.481 RESID 455 (S): HA 5.784 5.784 5.224 0.560 RESID 455 (S): H 8.254 8.254 8.840 -0.586 RESID 456 (T): HA 4.538 4.538 4.819 -0.281 RESID 456 (T): H 9.204 9.204 8.928 0.276 RESID 457 (W): HA 4.719 4.719 4.948 -0.229 RESID 457 (W): H 8.322 8.322 8.643 -0.321 RESID 458 (E): HA 4.217 4.217 4.813 -0.596 RESID 458 (E): H 7.805 7.805 8.138 -0.333 RESID 459 (K): HA 2.627 2.627 4.253 -1.626 RESID 459 (K): H 8.007 8.007 8.573 -0.566 N HA C CA CB H RESID 435 (W): ----- 0.377 ----- ----- ----- 0.449 RESID 436 (T): ----- 0.000 ----- ----- ----- 0.919 RESID 437 (E): ----- -0.469 ----- ----- ----- -0.350 RESID 438 (R): ----- -0.272 ----- ----- ----- 1.076 RESID 439 (K): ----- 0.883 ----- ----- ----- -0.752 RESID 440 (T): ----- 0.128 ----- ----- ----- 0.818 RESID 441 (A): ----- -0.189 ----- ----- ----- 0.314 RESID 442 (D): ----- -0.040 ----- ----- ----- -0.181 RESID 443 (G): ----- ----- ----- ----- ----- -0.113 RESID 444 (K): ----- -0.446 ----- ----- ----- 0.165 RESID 445 (T): ----- -0.350 ----- ----- ----- 0.287 RESID 446 (Y): ----- 0.669 ----- ----- ----- 0.250 RESID 447 (Y): ----- -0.326 ----- ----- ----- 1.033 RESID 448 (Y): ----- 0.220 ----- ----- ----- 1.231 RESID 449 (N): ----- -1.511 ----- ----- ----- -0.626 RESID 450 (N): ----- -0.701 ----- ----- ----- 0.039 RESID 451 (R): ----- -0.163 ----- ----- ----- -0.074 RESID 452 (T): ----- -0.610 ----- ----- ----- -0.820 RESID 453 (L): ----- -0.435 ----- ----- ----- -0.252 RESID 454 (E): ----- -0.551 ----- ----- ----- -0.481 RESID 455 (S): ----- 0.560 ----- ----- ----- -0.586 RESID 456 (T): ----- -0.281 ----- ----- ----- 0.276 RESID 457 (W): ----- -0.229 ----- ----- ----- -0.321 RESID 458 (E): ----- -0.596 ----- ----- ----- -0.333 RESID 459 (K): ----- -1.626 ----- ----- ----- -0.566 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.592 ppm Count: 27 Average Difference: 0.222 +/- 0.559 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: 0.594 ppm Count: 26 Average Difference: -0.079 +/- 0.601 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.209 -0.198 RESID 434 (E): H 8.795 8.795 8.331 0.464 RESID 435 (W): HA 5.038 5.038 4.828 0.210 RESID 435 (W): H 7.984 7.984 7.426 0.558 RESID 436 (T): HA 4.520 4.520 4.567 -0.047 RESID 436 (T): H 9.444 9.444 8.906 0.538 RESID 437 (E): HA 4.073 4.073 4.546 -0.473 RESID 437 (E): H 8.548 8.548 8.773 -0.225 RESID 438 (R): HA 4.159 4.159 4.499 -0.340 RESID 438 (R): H 8.503 8.503 7.838 0.665 RESID 439 (K): HA 5.303 5.303 4.697 0.606 RESID 439 (K): H 7.837 7.837 8.516 -0.679 RESID 440 (T): HA 4.632 4.632 4.558 0.074 RESID 440 (T): H 9.139 9.139 8.512 0.627 RESID 441 (A): HA 3.971 3.971 4.262 -0.291 RESID 441 (A): H 9.083 9.083 8.761 0.322 RESID 442 (D): HA 4.470 4.470 4.518 -0.048 RESID 442 (D): H 7.870 7.870 7.677 0.193 RESID 443 (G): H 7.785 7.785 7.888 -0.103 RESID 444 (K): HA 4.360 4.360 4.689 -0.329 RESID 444 (K): H 7.816 7.816 7.619 0.197 RESID 445 (T): HA 4.697 4.697 4.823 -0.126 RESID 445 (T): H 8.623 8.623 8.498 0.125 RESID 446 (Y): HA 4.358 4.358 3.647 0.711 RESID 446 (Y): H 8.534 8.534 8.255 0.279 RESID 447 (Y): HA 4.860 4.860 5.331 -0.471 RESID 447 (Y): H 8.718 8.718 7.797 0.921 RESID 448 (Y): HA 5.295 5.295 4.968 0.327 RESID 448 (Y): H 9.129 9.129 8.200 0.929 RESID 449 (N): HA 3.598 3.598 5.240 -1.642 RESID 449 (N): H 8.091 8.091 8.721 -0.630 RESID 450 (N): HA 3.967 3.967 4.662 -0.695 RESID 450 (N): H 8.311 8.311 8.277 0.034 RESID 451 (R): HA 4.066 4.066 4.250 -0.184 RESID 451 (R): H 8.323 8.323 8.852 -0.529 RESID 452 (T): HA 3.803 3.803 4.435 -0.632 RESID 452 (T): H 7.670 7.670 7.813 -0.143 RESID 453 (L): HA 3.513 3.513 3.769 -0.256 RESID 453 (L): H 7.711 7.711 7.652 0.059 RESID 454 (E): HA 4.100 4.100 4.416 -0.316 RESID 454 (E): H 6.934 6.934 7.378 -0.444 RESID 455 (S): HA 5.784 5.784 4.880 0.904 RESID 455 (S): H 8.254 8.254 8.813 -0.559 RESID 456 (T): HA 4.538 4.538 4.749 -0.211 RESID 456 (T): H 9.204 9.204 8.788 0.416 RESID 457 (W): HA 4.719 4.719 4.979 -0.260 RESID 457 (W): H 8.322 8.322 8.738 -0.416 RESID 458 (E): HA 4.217 4.217 4.634 -0.417 RESID 458 (E): H 7.805 7.805 8.110 -0.305 RESID 459 (K): HA 2.627 2.627 3.935 -1.308 RESID 459 (K): H 8.007 8.007 8.477 -0.470 N HA C CA CB H RESID 435 (W): ----- 0.210 ----- ----- ----- 0.558 RESID 436 (T): ----- -0.047 ----- ----- ----- 0.538 RESID 437 (E): ----- -0.473 ----- ----- ----- -0.225 RESID 438 (R): ----- -0.340 ----- ----- ----- 0.665 RESID 439 (K): ----- 0.606 ----- ----- ----- -0.679 RESID 440 (T): ----- 0.074 ----- ----- ----- 0.627 RESID 441 (A): ----- -0.291 ----- ----- ----- 0.322 RESID 442 (D): ----- -0.048 ----- ----- ----- 0.193 RESID 443 (G): ----- ----- ----- ----- ----- -0.103 RESID 444 (K): ----- -0.329 ----- ----- ----- 0.197 RESID 445 (T): ----- -0.126 ----- ----- ----- 0.125 RESID 446 (Y): ----- 0.711 ----- ----- ----- 0.279 RESID 447 (Y): ----- -0.471 ----- ----- ----- 0.921 RESID 448 (Y): ----- 0.327 ----- ----- ----- 0.929 RESID 449 (N): ----- -1.642 ----- ----- ----- -0.630 RESID 450 (N): ----- -0.695 ----- ----- ----- 0.034 RESID 451 (R): ----- -0.184 ----- ----- ----- -0.529 RESID 452 (T): ----- -0.632 ----- ----- ----- -0.143 RESID 453 (L): ----- -0.256 ----- ----- ----- 0.059 RESID 454 (E): ----- -0.316 ----- ----- ----- -0.444 RESID 455 (S): ----- 0.904 ----- ----- ----- -0.559 RESID 456 (T): ----- -0.211 ----- ----- ----- 0.416 RESID 457 (W): ----- -0.260 ----- ----- ----- -0.416 RESID 458 (E): ----- -0.417 ----- ----- ----- -0.305 RESID 459 (K): ----- -1.308 ----- ----- ----- -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: 0.565 ppm Count: 27 Average Difference: 0.192 +/- 0.541 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: 0.482 ppm Count: 26 Average Difference: -0.070 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.172 -0.161 RESID 434 (E): H 8.795 8.795 8.398 0.397 RESID 435 (W): HA 5.038 5.038 5.007 0.031 RESID 435 (W): H 7.984 7.984 7.302 0.682 RESID 436 (T): HA 4.520 4.520 4.480 0.040 RESID 436 (T): H 9.444 9.444 9.009 0.435 RESID 437 (E): HA 4.073 4.073 4.641 -0.568 RESID 437 (E): H 8.548 8.548 8.875 -0.327 RESID 438 (R): HA 4.159 4.159 4.538 -0.379 RESID 438 (R): H 8.503 8.503 8.099 0.404 RESID 439 (K): HA 5.303 5.303 4.869 0.434 RESID 439 (K): H 7.837 7.837 8.462 -0.625 RESID 440 (T): HA 4.632 4.632 4.548 0.084 RESID 440 (T): H 9.139 9.139 8.867 0.272 RESID 441 (A): HA 3.971 3.971 4.195 -0.224 RESID 441 (A): H 9.083 9.083 8.757 0.326 RESID 442 (D): HA 4.470 4.470 4.564 -0.094 RESID 442 (D): H 7.870 7.870 7.911 -0.041 RESID 443 (G): H 7.785 7.785 8.158 -0.373 RESID 444 (K): HA 4.360 4.360 4.673 -0.313 RESID 444 (K): H 7.816 7.816 7.593 0.223 RESID 445 (T): HA 4.697 4.697 4.587 0.110 RESID 445 (T): H 8.623 8.623 8.640 -0.017 RESID 446 (Y): HA 4.358 4.358 3.764 0.594 RESID 446 (Y): H 8.534 8.534 8.365 0.169 RESID 447 (Y): HA 4.860 4.860 5.253 -0.393 RESID 447 (Y): H 8.718 8.718 7.713 1.005 RESID 448 (Y): HA 5.295 5.295 4.834 0.461 RESID 448 (Y): H 9.129 9.129 8.406 0.723 RESID 449 (N): HA 3.598 3.598 5.160 -1.562 RESID 449 (N): H 8.091 8.091 8.726 -0.635 RESID 450 (N): HA 3.967 3.967 4.726 -0.759 RESID 450 (N): H 8.311 8.311 8.253 0.058 RESID 451 (R): HA 4.066 4.066 4.421 -0.355 RESID 451 (R): H 8.323 8.323 8.712 -0.389 RESID 452 (T): HA 3.803 3.803 4.417 -0.614 RESID 452 (T): H 7.670 7.670 8.643 -0.973 RESID 453 (L): HA 3.513 3.513 3.979 -0.466 RESID 453 (L): H 7.711 7.711 8.045 -0.334 RESID 454 (E): HA 4.100 4.100 4.710 -0.610 RESID 454 (E): H 6.934 6.934 7.591 -0.657 RESID 455 (S): HA 5.784 5.784 5.001 0.783 RESID 455 (S): H 8.254 8.254 8.934 -0.680 RESID 456 (T): HA 4.538 4.538 4.727 -0.189 RESID 456 (T): H 9.204 9.204 8.553 0.651 RESID 457 (W): HA 4.719 4.719 4.975 -0.256 RESID 457 (W): H 8.322 8.322 8.697 -0.375 RESID 458 (E): HA 4.217 4.217 4.567 -0.350 RESID 458 (E): H 7.805 7.805 8.061 -0.256 RESID 459 (K): HA 2.627 2.627 3.935 -1.308 RESID 459 (K): H 8.007 8.007 8.313 -0.306 N HA C CA CB H RESID 435 (W): ----- 0.031 ----- ----- ----- 0.682 RESID 436 (T): ----- 0.040 ----- ----- ----- 0.435 RESID 437 (E): ----- -0.568 ----- ----- ----- -0.327 RESID 438 (R): ----- -0.379 ----- ----- ----- 0.404 RESID 439 (K): ----- 0.434 ----- ----- ----- -0.625 RESID 440 (T): ----- 0.084 ----- ----- ----- 0.272 RESID 441 (A): ----- -0.224 ----- ----- ----- 0.326 RESID 442 (D): ----- -0.094 ----- ----- ----- -0.041 RESID 443 (G): ----- ----- ----- ----- ----- -0.373 RESID 444 (K): ----- -0.313 ----- ----- ----- 0.223 RESID 445 (T): ----- 0.110 ----- ----- ----- -0.017 RESID 446 (Y): ----- 0.594 ----- ----- ----- 0.169 RESID 447 (Y): ----- -0.393 ----- ----- ----- 1.005 RESID 448 (Y): ----- 0.461 ----- ----- ----- 0.723 RESID 449 (N): ----- -1.562 ----- ----- ----- -0.635 RESID 450 (N): ----- -0.759 ----- ----- ----- 0.058 RESID 451 (R): ----- -0.355 ----- ----- ----- -0.389 RESID 452 (T): ----- -0.614 ----- ----- ----- -0.973 RESID 453 (L): ----- -0.466 ----- ----- ----- -0.334 RESID 454 (E): ----- -0.610 ----- ----- ----- -0.657 RESID 455 (S): ----- 0.783 ----- ----- ----- -0.680 RESID 456 (T): ----- -0.189 ----- ----- ----- 0.651 RESID 457 (W): ----- -0.256 ----- ----- ----- -0.375 RESID 458 (E): ----- -0.350 ----- ----- ----- -0.256 RESID 459 (K): ----- -1.308 ----- ----- ----- -0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.557 ppm Count: 27 Average Difference: 0.220 +/- 0.522 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: 0.505 ppm Count: 26 Average Difference: 0.025 +/- 0.515 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.129 -0.118 RESID 434 (E): H 8.795 8.795 8.457 0.338 RESID 435 (W): HA 5.038 5.038 4.869 0.169 RESID 435 (W): H 7.984 7.984 7.461 0.523 RESID 436 (T): HA 4.520 4.520 4.472 0.048 RESID 436 (T): H 9.444 9.444 8.942 0.502 RESID 437 (E): HA 4.073 4.073 4.362 -0.289 RESID 437 (E): H 8.548 8.548 8.381 0.167 RESID 438 (R): HA 4.159 4.159 4.517 -0.358 RESID 438 (R): H 8.503 8.503 7.786 0.717 RESID 439 (K): HA 5.303 5.303 4.984 0.319 RESID 439 (K): H 7.837 7.837 8.422 -0.585 RESID 440 (T): HA 4.632 4.632 4.565 0.067 RESID 440 (T): H 9.139 9.139 8.433 0.706 RESID 441 (A): HA 3.971 3.971 4.232 -0.261 RESID 441 (A): H 9.083 9.083 8.779 0.304 RESID 442 (D): HA 4.470 4.470 4.565 -0.095 RESID 442 (D): H 7.870 7.870 7.889 -0.019 RESID 443 (G): H 7.785 7.785 7.912 -0.127 RESID 444 (K): HA 4.360 4.360 4.698 -0.338 RESID 444 (K): H 7.816 7.816 7.614 0.202 RESID 445 (T): HA 4.697 4.697 4.567 0.130 RESID 445 (T): H 8.623 8.623 8.674 -0.051 RESID 446 (Y): HA 4.358 4.358 3.954 0.404 RESID 446 (Y): H 8.534 8.534 8.450 0.084 RESID 447 (Y): HA 4.860 4.860 5.299 -0.439 RESID 447 (Y): H 8.718 8.718 8.474 0.244 RESID 448 (Y): HA 5.295 5.295 4.771 0.524 RESID 448 (Y): H 9.129 9.129 8.209 0.920 RESID 449 (N): HA 3.598 3.598 5.021 -1.423 RESID 449 (N): H 8.091 8.091 8.378 -0.287 RESID 450 (N): HA 3.967 3.967 4.737 -0.770 RESID 450 (N): H 8.311 8.311 8.770 -0.459 RESID 451 (R): HA 4.066 4.066 4.402 -0.336 RESID 451 (R): H 8.323 8.323 8.783 -0.460 RESID 452 (T): HA 3.803 3.803 4.451 -0.648 RESID 452 (T): H 7.670 7.670 8.284 -0.614 RESID 453 (L): HA 3.513 3.513 3.970 -0.457 RESID 453 (L): H 7.711 7.711 7.651 0.060 RESID 454 (E): HA 4.100 4.100 4.486 -0.386 RESID 454 (E): H 6.934 6.934 7.413 -0.479 RESID 455 (S): HA 5.784 5.784 4.918 0.866 RESID 455 (S): H 8.254 8.254 8.743 -0.489 RESID 456 (T): HA 4.538 4.538 4.606 -0.068 RESID 456 (T): H 9.204 9.204 8.800 0.404 RESID 457 (W): HA 4.719 4.719 5.063 -0.344 RESID 457 (W): H 8.322 8.322 8.826 -0.504 RESID 458 (E): HA 4.217 4.217 4.753 -0.536 RESID 458 (E): H 7.805 7.805 8.176 -0.371 RESID 459 (K): HA 2.627 2.627 3.922 -1.295 RESID 459 (K): H 8.007 8.007 8.448 -0.441 N HA C CA CB H RESID 435 (W): ----- 0.169 ----- ----- ----- 0.523 RESID 436 (T): ----- 0.048 ----- ----- ----- 0.502 RESID 437 (E): ----- -0.289 ----- ----- ----- 0.167 RESID 438 (R): ----- -0.358 ----- ----- ----- 0.717 RESID 439 (K): ----- 0.319 ----- ----- ----- -0.585 RESID 440 (T): ----- 0.067 ----- ----- ----- 0.706 RESID 441 (A): ----- -0.261 ----- ----- ----- 0.304 RESID 442 (D): ----- -0.095 ----- ----- ----- -0.019 RESID 443 (G): ----- ----- ----- ----- ----- -0.127 RESID 444 (K): ----- -0.338 ----- ----- ----- 0.202 RESID 445 (T): ----- 0.130 ----- ----- ----- -0.051 RESID 446 (Y): ----- 0.404 ----- ----- ----- 0.084 RESID 447 (Y): ----- -0.439 ----- ----- ----- 0.244 RESID 448 (Y): ----- 0.524 ----- ----- ----- 0.920 RESID 449 (N): ----- -1.423 ----- ----- ----- -0.287 RESID 450 (N): ----- -0.770 ----- ----- ----- -0.459 RESID 451 (R): ----- -0.336 ----- ----- ----- -0.460 RESID 452 (T): ----- -0.648 ----- ----- ----- -0.614 RESID 453 (L): ----- -0.457 ----- ----- ----- 0.060 RESID 454 (E): ----- -0.386 ----- ----- ----- -0.479 RESID 455 (S): ----- 0.866 ----- ----- ----- -0.489 RESID 456 (T): ----- -0.068 ----- ----- ----- 0.404 RESID 457 (W): ----- -0.344 ----- ----- ----- -0.504 RESID 458 (E): ----- -0.536 ----- ----- ----- -0.371 RESID 459 (K): ----- -1.295 ----- ----- ----- -0.441 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.535 ppm Count: 27 Average Difference: 0.200 +/- 0.506 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: 0.447 ppm Count: 26 Average Difference: -0.011 +/- 0.456 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.192 -0.181 RESID 434 (E): H 8.795 8.795 8.344 0.451 RESID 435 (W): HA 5.038 5.038 5.044 -0.006 RESID 435 (W): H 7.984 7.984 7.369 0.615 RESID 436 (T): HA 4.520 4.520 4.519 0.001 RESID 436 (T): H 9.444 9.444 9.198 0.246 RESID 437 (E): HA 4.073 4.073 4.456 -0.383 RESID 437 (E): H 8.548 8.548 8.578 -0.030 RESID 438 (R): HA 4.159 4.159 4.508 -0.349 RESID 438 (R): H 8.503 8.503 7.479 1.024 RESID 439 (K): HA 5.303 5.303 4.547 0.756 RESID 439 (K): H 7.837 7.837 8.672 -0.835 RESID 440 (T): HA 4.632 4.632 4.525 0.107 RESID 440 (T): H 9.139 9.139 8.472 0.667 RESID 441 (A): HA 3.971 3.971 4.236 -0.265 RESID 441 (A): H 9.083 9.083 8.732 0.351 RESID 442 (D): HA 4.470 4.470 4.495 -0.025 RESID 442 (D): H 7.870 7.870 7.673 0.197 RESID 443 (G): H 7.785 7.785 7.979 -0.194 RESID 444 (K): HA 4.360 4.360 4.669 -0.309 RESID 444 (K): H 7.816 7.816 7.625 0.192 RESID 445 (T): HA 4.697 4.697 4.784 -0.087 RESID 445 (T): H 8.623 8.623 8.452 0.171 RESID 446 (Y): HA 4.358 4.358 3.586 0.772 RESID 446 (Y): H 8.534 8.534 8.001 0.533 RESID 447 (Y): HA 4.860 4.860 5.068 -0.208 RESID 447 (Y): H 8.718 8.718 7.653 1.065 RESID 448 (Y): HA 5.295 5.295 5.007 0.288 RESID 448 (Y): H 9.129 9.129 8.229 0.900 RESID 449 (N): HA 3.598 3.598 5.082 -1.484 RESID 449 (N): H 8.091 8.091 8.559 -0.468 RESID 450 (N): HA 3.967 3.967 4.900 -0.933 RESID 450 (N): H 8.311 8.311 8.359 -0.048 RESID 451 (R): HA 4.066 4.066 4.377 -0.311 RESID 451 (R): H 8.323 8.323 8.686 -0.363 RESID 452 (T): HA 3.803 3.803 4.422 -0.619 RESID 452 (T): H 7.670 7.670 8.355 -0.685 RESID 453 (L): HA 3.513 3.513 3.939 -0.426 RESID 453 (L): H 7.711 7.711 7.938 -0.227 RESID 454 (E): HA 4.100 4.100 4.619 -0.519 RESID 454 (E): H 6.934 6.934 7.546 -0.612 RESID 455 (S): HA 5.784 5.784 4.872 0.912 RESID 455 (S): H 8.254 8.254 8.835 -0.581 RESID 456 (T): HA 4.538 4.538 4.746 -0.208 RESID 456 (T): H 9.204 9.204 8.496 0.708 RESID 457 (W): HA 4.719 4.719 5.049 -0.330 RESID 457 (W): H 8.322 8.322 8.856 -0.534 RESID 458 (E): HA 4.217 4.217 4.733 -0.516 RESID 458 (E): H 7.805 7.805 8.219 -0.414 RESID 459 (K): HA 2.627 2.627 3.781 -1.154 RESID 459 (K): H 8.007 8.007 8.332 -0.325 N HA C CA CB H RESID 435 (W): ----- -0.006 ----- ----- ----- 0.615 RESID 436 (T): ----- 0.001 ----- ----- ----- 0.246 RESID 437 (E): ----- -0.383 ----- ----- ----- -0.030 RESID 438 (R): ----- -0.349 ----- ----- ----- 1.024 RESID 439 (K): ----- 0.756 ----- ----- ----- -0.835 RESID 440 (T): ----- 0.107 ----- ----- ----- 0.667 RESID 441 (A): ----- -0.265 ----- ----- ----- 0.351 RESID 442 (D): ----- -0.025 ----- ----- ----- 0.197 RESID 443 (G): ----- ----- ----- ----- ----- -0.194 RESID 444 (K): ----- -0.309 ----- ----- ----- 0.192 RESID 445 (T): ----- -0.087 ----- ----- ----- 0.171 RESID 446 (Y): ----- 0.772 ----- ----- ----- 0.533 RESID 447 (Y): ----- -0.208 ----- ----- ----- 1.065 RESID 448 (Y): ----- 0.288 ----- ----- ----- 0.900 RESID 449 (N): ----- -1.484 ----- ----- ----- -0.468 RESID 450 (N): ----- -0.933 ----- ----- ----- -0.048 RESID 451 (R): ----- -0.311 ----- ----- ----- -0.363 RESID 452 (T): ----- -0.619 ----- ----- ----- -0.685 RESID 453 (L): ----- -0.426 ----- ----- ----- -0.227 RESID 454 (E): ----- -0.519 ----- ----- ----- -0.612 RESID 455 (S): ----- 0.912 ----- ----- ----- -0.581 RESID 456 (T): ----- -0.208 ----- ----- ----- 0.708 RESID 457 (W): ----- -0.330 ----- ----- ----- -0.534 RESID 458 (E): ----- -0.516 ----- ----- ----- -0.414 RESID 459 (K): ----- -1.154 ----- ----- ----- -0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 27 Average Difference: 0.197 +/- 0.537 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: 0.554 ppm Count: 26 Average Difference: -0.069 +/- 0.560 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.053 -0.042 RESID 434 (E): H 8.795 8.795 8.518 0.277 RESID 435 (W): HA 5.038 5.038 4.763 0.275 RESID 435 (W): H 7.984 7.984 7.544 0.440 RESID 436 (T): HA 4.520 4.520 4.420 0.100 RESID 436 (T): H 9.444 9.444 8.637 0.807 RESID 437 (E): HA 4.073 4.073 4.515 -0.442 RESID 437 (E): H 8.548 8.548 8.757 -0.209 RESID 438 (R): HA 4.159 4.159 4.449 -0.290 RESID 438 (R): H 8.503 8.503 7.645 0.858 RESID 439 (K): HA 5.303 5.303 4.358 0.945 RESID 439 (K): H 7.837 7.837 8.579 -0.742 RESID 440 (T): HA 4.632 4.632 4.580 0.052 RESID 440 (T): H 9.139 9.139 8.262 0.877 RESID 441 (A): HA 3.971 3.971 4.089 -0.118 RESID 441 (A): H 9.083 9.083 8.640 0.443 RESID 442 (D): HA 4.470 4.470 4.500 -0.030 RESID 442 (D): H 7.870 7.870 8.177 -0.307 RESID 443 (G): H 7.785 7.785 8.066 -0.281 RESID 444 (K): HA 4.360 4.360 4.774 -0.414 RESID 444 (K): H 7.816 7.816 7.614 0.202 RESID 445 (T): HA 4.697 4.697 4.905 -0.208 RESID 445 (T): H 8.623 8.623 8.567 0.056 RESID 446 (Y): HA 4.358 4.358 3.493 0.865 RESID 446 (Y): H 8.534 8.534 8.355 0.179 RESID 447 (Y): HA 4.860 4.860 5.290 -0.430 RESID 447 (Y): H 8.718 8.718 7.474 1.244 RESID 448 (Y): HA 5.295 5.295 5.073 0.222 RESID 448 (Y): H 9.129 9.129 8.162 0.967 RESID 449 (N): HA 3.598 3.598 4.842 -1.244 RESID 449 (N): H 8.091 8.091 8.803 -0.712 RESID 450 (N): HA 3.967 3.967 4.468 -0.501 RESID 450 (N): H 8.311 8.311 8.716 -0.405 RESID 451 (R): HA 4.066 4.066 4.265 -0.199 RESID 451 (R): H 8.323 8.323 7.838 0.485 RESID 452 (T): HA 3.803 3.803 4.386 -0.583 RESID 452 (T): H 7.670 7.670 8.599 -0.929 RESID 453 (L): HA 3.513 3.513 4.073 -0.560 RESID 453 (L): H 7.711 7.711 7.702 0.009 RESID 454 (E): HA 4.100 4.100 4.478 -0.378 RESID 454 (E): H 6.934 6.934 7.613 -0.679 RESID 455 (S): HA 5.784 5.784 4.871 0.913 RESID 455 (S): H 8.254 8.254 8.918 -0.664 RESID 456 (T): HA 4.538 4.538 4.674 -0.136 RESID 456 (T): H 9.204 9.204 8.911 0.293 RESID 457 (W): HA 4.719 4.719 4.911 -0.192 RESID 457 (W): H 8.322 8.322 8.835 -0.513 RESID 458 (E): HA 4.217 4.217 4.735 -0.518 RESID 458 (E): H 7.805 7.805 8.227 -0.422 RESID 459 (K): HA 2.627 2.627 4.181 -1.554 RESID 459 (K): H 8.007 8.007 8.482 -0.475 N HA C CA CB H RESID 435 (W): ----- 0.275 ----- ----- ----- 0.440 RESID 436 (T): ----- 0.100 ----- ----- ----- 0.807 RESID 437 (E): ----- -0.442 ----- ----- ----- -0.209 RESID 438 (R): ----- -0.290 ----- ----- ----- 0.858 RESID 439 (K): ----- 0.945 ----- ----- ----- -0.742 RESID 440 (T): ----- 0.052 ----- ----- ----- 0.877 RESID 441 (A): ----- -0.118 ----- ----- ----- 0.443 RESID 442 (D): ----- -0.030 ----- ----- ----- -0.307 RESID 443 (G): ----- ----- ----- ----- ----- -0.281 RESID 444 (K): ----- -0.414 ----- ----- ----- 0.202 RESID 445 (T): ----- -0.208 ----- ----- ----- 0.056 RESID 446 (Y): ----- 0.865 ----- ----- ----- 0.179 RESID 447 (Y): ----- -0.430 ----- ----- ----- 1.244 RESID 448 (Y): ----- 0.222 ----- ----- ----- 0.967 RESID 449 (N): ----- -1.244 ----- ----- ----- -0.712 RESID 450 (N): ----- -0.501 ----- ----- ----- -0.405 RESID 451 (R): ----- -0.199 ----- ----- ----- 0.485 RESID 452 (T): ----- -0.583 ----- ----- ----- -0.929 RESID 453 (L): ----- -0.560 ----- ----- ----- 0.009 RESID 454 (E): ----- -0.378 ----- ----- ----- -0.679 RESID 455 (S): ----- 0.913 ----- ----- ----- -0.664 RESID 456 (T): ----- -0.136 ----- ----- ----- 0.293 RESID 457 (W): ----- -0.192 ----- ----- ----- -0.513 RESID 458 (E): ----- -0.518 ----- ----- ----- -0.422 RESID 459 (K): ----- -1.554 ----- ----- ----- -0.475 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.572 ppm Count: 27 Average Difference: 0.163 +/- 0.559 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: 0.600 ppm Count: 26 Average Difference: -0.031 +/- 0.612 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 3.981 0.030 RESID 434 (E): H 8.795 8.795 8.455 0.340 RESID 435 (W): HA 5.038 5.038 4.908 0.130 RESID 435 (W): H 7.984 7.984 7.245 0.739 RESID 436 (T): HA 4.520 4.520 4.430 0.090 RESID 436 (T): H 9.444 9.444 8.671 0.773 RESID 437 (E): HA 4.073 4.073 4.426 -0.353 RESID 437 (E): H 8.548 8.548 8.731 -0.183 RESID 438 (R): HA 4.159 4.159 4.540 -0.381 RESID 438 (R): H 8.503 8.503 7.728 0.775 RESID 439 (K): HA 5.303 5.303 5.206 0.097 RESID 439 (K): H 7.837 7.837 8.356 -0.519 RESID 440 (T): HA 4.632 4.632 4.508 0.124 RESID 440 (T): H 9.139 9.139 8.459 0.680 RESID 441 (A): HA 3.971 3.971 4.182 -0.211 RESID 441 (A): H 9.083 9.083 8.800 0.283 RESID 442 (D): HA 4.470 4.470 4.511 -0.041 RESID 442 (D): H 7.870 7.870 7.694 0.176 RESID 443 (G): H 7.785 7.785 8.141 -0.356 RESID 444 (K): HA 4.360 4.360 4.697 -0.337 RESID 444 (K): H 7.816 7.816 7.615 0.201 RESID 445 (T): HA 4.697 4.697 4.545 0.152 RESID 445 (T): H 8.623 8.623 8.555 0.068 RESID 446 (Y): HA 4.358 4.358 3.858 0.500 RESID 446 (Y): H 8.534 8.534 8.238 0.296 RESID 447 (Y): HA 4.860 4.860 5.320 -0.460 RESID 447 (Y): H 8.718 8.718 8.175 0.543 RESID 448 (Y): HA 5.295 5.295 4.775 0.520 RESID 448 (Y): H 9.129 9.129 7.881 1.248 RESID 449 (N): HA 3.598 3.598 5.028 -1.430 RESID 449 (N): H 8.091 8.091 8.530 -0.439 RESID 450 (N): HA 3.967 3.967 4.766 -0.799 RESID 450 (N): H 8.311 8.311 8.826 -0.515 RESID 451 (R): HA 4.066 4.066 4.133 -0.067 RESID 451 (R): H 8.323 8.323 8.811 -0.488 RESID 452 (T): HA 3.803 3.803 4.417 -0.614 RESID 452 (T): H 7.670 7.670 7.959 -0.289 RESID 453 (L): HA 3.513 3.513 3.820 -0.307 RESID 453 (L): H 7.711 7.711 7.414 0.297 RESID 454 (E): HA 4.100 4.100 4.371 -0.271 RESID 454 (E): H 6.934 6.934 7.337 -0.403 RESID 455 (S): HA 5.784 5.784 4.924 0.860 RESID 455 (S): H 8.254 8.254 8.728 -0.474 RESID 456 (T): HA 4.538 4.538 4.795 -0.257 RESID 456 (T): H 9.204 9.204 8.856 0.348 RESID 457 (W): HA 4.719 4.719 4.981 -0.262 RESID 457 (W): H 8.322 8.322 8.710 -0.388 RESID 458 (E): HA 4.217 4.217 4.681 -0.464 RESID 458 (E): H 7.805 7.805 8.070 -0.265 RESID 459 (K): HA 2.627 2.627 4.129 -1.502 RESID 459 (K): H 8.007 8.007 8.540 -0.533 N HA C CA CB H RESID 435 (W): ----- 0.130 ----- ----- ----- 0.739 RESID 436 (T): ----- 0.090 ----- ----- ----- 0.773 RESID 437 (E): ----- -0.353 ----- ----- ----- -0.183 RESID 438 (R): ----- -0.381 ----- ----- ----- 0.775 RESID 439 (K): ----- 0.097 ----- ----- ----- -0.519 RESID 440 (T): ----- 0.124 ----- ----- ----- 0.680 RESID 441 (A): ----- -0.211 ----- ----- ----- 0.283 RESID 442 (D): ----- -0.041 ----- ----- ----- 0.176 RESID 443 (G): ----- ----- ----- ----- ----- -0.356 RESID 444 (K): ----- -0.337 ----- ----- ----- 0.201 RESID 445 (T): ----- 0.152 ----- ----- ----- 0.068 RESID 446 (Y): ----- 0.500 ----- ----- ----- 0.296 RESID 447 (Y): ----- -0.460 ----- ----- ----- 0.543 RESID 448 (Y): ----- 0.520 ----- ----- ----- 1.248 RESID 449 (N): ----- -1.430 ----- ----- ----- -0.439 RESID 450 (N): ----- -0.799 ----- ----- ----- -0.515 RESID 451 (R): ----- -0.067 ----- ----- ----- -0.488 RESID 452 (T): ----- -0.614 ----- ----- ----- -0.289 RESID 453 (L): ----- -0.307 ----- ----- ----- 0.297 RESID 454 (E): ----- -0.271 ----- ----- ----- -0.403 RESID 455 (S): ----- 0.860 ----- ----- ----- -0.474 RESID 456 (T): ----- -0.257 ----- ----- ----- 0.348 RESID 457 (W): ----- -0.262 ----- ----- ----- -0.388 RESID 458 (E): ----- -0.464 ----- ----- ----- -0.265 RESID 459 (K): ----- -1.502 ----- ----- ----- -0.533 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 27 Average Difference: 0.189 +/- 0.519 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: 0.509 ppm Count: 26 Average Difference: -0.074 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.129 -0.118 RESID 434 (E): H 8.795 8.795 8.309 0.486 RESID 435 (W): HA 5.038 5.038 4.711 0.327 RESID 435 (W): H 7.984 7.984 7.426 0.558 RESID 436 (T): HA 4.520 4.520 4.454 0.066 RESID 436 (T): H 9.444 9.444 8.795 0.649 RESID 437 (E): HA 4.073 4.073 4.588 -0.515 RESID 437 (E): H 8.548 8.548 8.656 -0.108 RESID 438 (R): HA 4.159 4.159 4.453 -0.294 RESID 438 (R): H 8.503 8.503 7.605 0.898 RESID 439 (K): HA 5.303 5.303 4.261 1.042 RESID 439 (K): H 7.837 7.837 8.542 -0.705 RESID 440 (T): HA 4.632 4.632 4.484 0.148 RESID 440 (T): H 9.139 9.139 8.123 1.016 RESID 441 (A): HA 3.971 3.971 4.202 -0.231 RESID 441 (A): H 9.083 9.083 8.621 0.462 RESID 442 (D): HA 4.470 4.470 4.616 -0.146 RESID 442 (D): H 7.870 7.870 8.038 -0.168 RESID 443 (G): H 7.785 7.785 7.936 -0.151 RESID 444 (K): HA 4.360 4.360 4.647 -0.287 RESID 444 (K): H 7.816 7.816 7.602 0.214 RESID 445 (T): HA 4.697 4.697 4.692 0.005 RESID 445 (T): H 8.623 8.623 8.451 0.172 RESID 446 (Y): HA 4.358 4.358 3.754 0.604 RESID 446 (Y): H 8.534 8.534 8.004 0.530 RESID 447 (Y): HA 4.860 4.860 5.400 -0.540 RESID 447 (Y): H 8.718 8.718 8.015 0.703 RESID 448 (Y): HA 5.295 5.295 5.043 0.252 RESID 448 (Y): H 9.129 9.129 8.245 0.884 RESID 449 (N): HA 3.598 3.598 4.884 -1.286 RESID 449 (N): H 8.091 8.091 8.994 -0.903 RESID 450 (N): HA 3.967 3.967 4.699 -0.732 RESID 450 (N): H 8.311 8.311 8.529 -0.218 RESID 451 (R): HA 4.066 4.066 4.104 -0.038 RESID 451 (R): H 8.323 8.323 8.810 -0.487 RESID 452 (T): HA 3.803 3.803 4.335 -0.532 RESID 452 (T): H 7.670 7.670 7.940 -0.270 RESID 453 (L): HA 3.513 3.513 4.425 -0.912 RESID 453 (L): H 7.711 7.711 7.561 0.150 RESID 454 (E): HA 4.100 4.100 4.783 -0.683 RESID 454 (E): H 6.934 6.934 8.080 -1.146 RESID 455 (S): HA 5.784 5.784 4.836 0.948 RESID 455 (S): H 8.254 8.254 9.024 -0.770 RESID 456 (T): HA 4.538 4.538 4.783 -0.245 RESID 456 (T): H 9.204 9.204 8.867 0.337 RESID 457 (W): HA 4.719 4.719 4.903 -0.184 RESID 457 (W): H 8.322 8.322 8.778 -0.456 RESID 458 (E): HA 4.217 4.217 4.622 -0.405 RESID 458 (E): H 7.805 7.805 7.834 -0.029 RESID 459 (K): HA 2.627 2.627 4.192 -1.565 RESID 459 (K): H 8.007 8.007 8.528 -0.521 N HA C CA CB H RESID 435 (W): ----- 0.327 ----- ----- ----- 0.558 RESID 436 (T): ----- 0.066 ----- ----- ----- 0.649 RESID 437 (E): ----- -0.515 ----- ----- ----- -0.108 RESID 438 (R): ----- -0.294 ----- ----- ----- 0.898 RESID 439 (K): ----- 1.042 ----- ----- ----- -0.705 RESID 440 (T): ----- 0.148 ----- ----- ----- 1.016 RESID 441 (A): ----- -0.231 ----- ----- ----- 0.462 RESID 442 (D): ----- -0.146 ----- ----- ----- -0.168 RESID 443 (G): ----- ----- ----- ----- ----- -0.151 RESID 444 (K): ----- -0.287 ----- ----- ----- 0.214 RESID 445 (T): ----- 0.005 ----- ----- ----- 0.172 RESID 446 (Y): ----- 0.604 ----- ----- ----- 0.530 RESID 447 (Y): ----- -0.540 ----- ----- ----- 0.703 RESID 448 (Y): ----- 0.252 ----- ----- ----- 0.884 RESID 449 (N): ----- -1.286 ----- ----- ----- -0.903 RESID 450 (N): ----- -0.732 ----- ----- ----- -0.218 RESID 451 (R): ----- -0.038 ----- ----- ----- -0.487 RESID 452 (T): ----- -0.532 ----- ----- ----- -0.270 RESID 453 (L): ----- -0.912 ----- ----- ----- 0.150 RESID 454 (E): ----- -0.683 ----- ----- ----- -1.146 RESID 455 (S): ----- 0.948 ----- ----- ----- -0.770 RESID 456 (T): ----- -0.245 ----- ----- ----- 0.337 RESID 457 (W): ----- -0.184 ----- ----- ----- -0.456 RESID 458 (E): ----- -0.405 ----- ----- ----- -0.029 RESID 459 (K): ----- -1.565 ----- ----- ----- -0.521 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.609 ppm Count: 27 Average Difference: 0.189 +/- 0.590 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: 0.585 ppm Count: 26 Average Difference: -0.043 +/- 0.595 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.252 -0.241 RESID 434 (E): H 8.795 8.795 8.192 0.603 RESID 435 (W): HA 5.038 5.038 4.708 0.330 RESID 435 (W): H 7.984 7.984 7.529 0.455 RESID 436 (T): HA 4.520 4.520 4.606 -0.086 RESID 436 (T): H 9.444 9.444 8.629 0.815 RESID 437 (E): HA 4.073 4.073 4.521 -0.448 RESID 437 (E): H 8.548 8.548 8.994 -0.446 RESID 438 (R): HA 4.159 4.159 4.402 -0.243 RESID 438 (R): H 8.503 8.503 7.961 0.542 RESID 439 (K): HA 5.303 5.303 4.322 0.981 RESID 439 (K): H 7.837 7.837 8.570 -0.733 RESID 440 (T): HA 4.632 4.632 4.531 0.101 RESID 440 (T): H 9.139 9.139 8.601 0.538 RESID 441 (A): HA 3.971 3.971 4.162 -0.191 RESID 441 (A): H 9.083 9.083 8.611 0.472 RESID 442 (D): HA 4.470 4.470 4.564 -0.094 RESID 442 (D): H 7.870 7.870 7.975 -0.105 RESID 443 (G): H 7.785 7.785 7.941 -0.156 RESID 444 (K): HA 4.360 4.360 4.649 -0.289 RESID 444 (K): H 7.816 7.816 7.568 0.248 RESID 445 (T): HA 4.697 4.697 4.943 -0.246 RESID 445 (T): H 8.623 8.623 8.636 -0.013 RESID 446 (Y): HA 4.358 4.358 3.702 0.656 RESID 446 (Y): H 8.534 8.534 8.056 0.478 RESID 447 (Y): HA 4.860 4.860 5.521 -0.661 RESID 447 (Y): H 8.718 8.718 8.127 0.591 RESID 448 (Y): HA 5.295 5.295 4.788 0.507 RESID 448 (Y): H 9.129 9.129 7.963 1.166 RESID 449 (N): HA 3.598 3.598 5.083 -1.485 RESID 449 (N): H 8.091 8.091 8.635 -0.544 RESID 450 (N): HA 3.967 3.967 4.702 -0.735 RESID 450 (N): H 8.311 8.311 8.415 -0.104 RESID 451 (R): HA 4.066 4.066 4.083 -0.017 RESID 451 (R): H 8.323 8.323 8.743 -0.420 RESID 452 (T): HA 3.803 3.803 4.361 -0.558 RESID 452 (T): H 7.670 7.670 7.805 -0.135 RESID 453 (L): HA 3.513 3.513 3.958 -0.445 RESID 453 (L): H 7.711 7.711 7.282 0.429 RESID 454 (E): HA 4.100 4.100 4.473 -0.373 RESID 454 (E): H 6.934 6.934 7.491 -0.557 RESID 455 (S): HA 5.784 5.784 4.936 0.848 RESID 455 (S): H 8.254 8.254 8.838 -0.584 RESID 456 (T): HA 4.538 4.538 4.807 -0.269 RESID 456 (T): H 9.204 9.204 9.061 0.143 RESID 457 (W): HA 4.719 4.719 4.984 -0.265 RESID 457 (W): H 8.322 8.322 8.848 -0.526 RESID 458 (E): HA 4.217 4.217 4.717 -0.500 RESID 458 (E): H 7.805 7.805 8.128 -0.323 RESID 459 (K): HA 2.627 2.627 4.037 -1.410 RESID 459 (K): H 8.007 8.007 8.490 -0.483 N HA C CA CB H RESID 435 (W): ----- 0.330 ----- ----- ----- 0.455 RESID 436 (T): ----- -0.086 ----- ----- ----- 0.815 RESID 437 (E): ----- -0.448 ----- ----- ----- -0.446 RESID 438 (R): ----- -0.243 ----- ----- ----- 0.542 RESID 439 (K): ----- 0.981 ----- ----- ----- -0.733 RESID 440 (T): ----- 0.101 ----- ----- ----- 0.538 RESID 441 (A): ----- -0.191 ----- ----- ----- 0.472 RESID 442 (D): ----- -0.094 ----- ----- ----- -0.105 RESID 443 (G): ----- ----- ----- ----- ----- -0.156 RESID 444 (K): ----- -0.289 ----- ----- ----- 0.248 RESID 445 (T): ----- -0.246 ----- ----- ----- -0.013 RESID 446 (Y): ----- 0.656 ----- ----- ----- 0.478 RESID 447 (Y): ----- -0.661 ----- ----- ----- 0.591 RESID 448 (Y): ----- 0.507 ----- ----- ----- 1.166 RESID 449 (N): ----- -1.485 ----- ----- ----- -0.544 RESID 450 (N): ----- -0.735 ----- ----- ----- -0.104 RESID 451 (R): ----- -0.017 ----- ----- ----- -0.420 RESID 452 (T): ----- -0.558 ----- ----- ----- -0.135 RESID 453 (L): ----- -0.445 ----- ----- ----- 0.429 RESID 454 (E): ----- -0.373 ----- ----- ----- -0.557 RESID 455 (S): ----- 0.848 ----- ----- ----- -0.584 RESID 456 (T): ----- -0.269 ----- ----- ----- 0.143 RESID 457 (W): ----- -0.265 ----- ----- ----- -0.526 RESID 458 (E): ----- -0.500 ----- ----- ----- -0.323 RESID 459 (K): ----- -1.410 ----- ----- ----- -0.483 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.590 ppm Count: 27 Average Difference: 0.183 +/- 0.571 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: 0.511 ppm Count: 26 Average Difference: -0.052 +/- 0.518 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.036 -0.025 RESID 434 (E): H 8.795 8.795 8.341 0.454 RESID 435 (W): HA 5.038 5.038 4.838 0.200 RESID 435 (W): H 7.984 7.984 7.512 0.472 RESID 436 (T): HA 4.520 4.520 4.414 0.106 RESID 436 (T): H 9.444 9.444 8.632 0.812 RESID 437 (E): HA 4.073 4.073 4.069 0.004 RESID 437 (E): H 8.548 8.548 8.746 -0.198 RESID 438 (R): HA 4.159 4.159 4.541 -0.382 RESID 438 (R): H 8.503 8.503 7.679 0.824 RESID 439 (K): HA 5.303 5.303 5.035 0.268 RESID 439 (K): H 7.837 7.837 8.326 -0.489 RESID 440 (T): HA 4.632 4.632 4.509 0.123 RESID 440 (T): H 9.139 9.139 8.761 0.378 RESID 441 (A): HA 3.971 3.971 4.212 -0.241 RESID 441 (A): H 9.083 9.083 8.793 0.290 RESID 442 (D): HA 4.470 4.470 4.540 -0.070 RESID 442 (D): H 7.870 7.870 7.644 0.226 RESID 443 (G): H 7.785 7.785 8.045 -0.260 RESID 444 (K): HA 4.360 4.360 4.734 -0.374 RESID 444 (K): H 7.816 7.816 7.582 0.234 RESID 445 (T): HA 4.697 4.697 4.778 -0.081 RESID 445 (T): H 8.623 8.623 8.654 -0.031 RESID 446 (Y): HA 4.358 4.358 4.166 0.192 RESID 446 (Y): H 8.534 8.534 8.298 0.236 RESID 447 (Y): HA 4.860 4.860 5.265 -0.405 RESID 447 (Y): H 8.718 8.718 8.360 0.358 RESID 448 (Y): HA 5.295 5.295 4.910 0.385 RESID 448 (Y): H 9.129 9.129 7.808 1.321 RESID 449 (N): HA 3.598 3.598 5.008 -1.410 RESID 449 (N): H 8.091 8.091 8.593 -0.502 RESID 450 (N): HA 3.967 3.967 4.792 -0.825 RESID 450 (N): H 8.311 8.311 8.818 -0.506 RESID 451 (R): HA 4.066 4.066 4.228 -0.162 RESID 451 (R): H 8.323 8.323 9.002 -0.679 RESID 452 (T): HA 3.803 3.803 4.395 -0.592 RESID 452 (T): H 7.670 7.670 7.893 -0.223 RESID 453 (L): HA 3.513 3.513 4.014 -0.501 RESID 453 (L): H 7.711 7.711 7.749 -0.038 RESID 454 (E): HA 4.100 4.100 4.679 -0.579 RESID 454 (E): H 6.934 6.934 7.587 -0.653 RESID 455 (S): HA 5.784 5.784 4.924 0.860 RESID 455 (S): H 8.254 8.254 8.874 -0.620 RESID 456 (T): HA 4.538 4.538 4.672 -0.134 RESID 456 (T): H 9.204 9.204 8.838 0.366 RESID 457 (W): HA 4.719 4.719 4.996 -0.277 RESID 457 (W): H 8.322 8.322 8.737 -0.415 RESID 458 (E): HA 4.217 4.217 4.547 -0.330 RESID 458 (E): H 7.805 7.805 7.845 -0.040 RESID 459 (K): HA 2.627 2.627 3.885 -1.258 RESID 459 (K): H 8.007 8.007 8.297 -0.290 N HA C CA CB H RESID 435 (W): ----- 0.200 ----- ----- ----- 0.472 RESID 436 (T): ----- 0.106 ----- ----- ----- 0.812 RESID 437 (E): ----- 0.004 ----- ----- ----- -0.198 RESID 438 (R): ----- -0.382 ----- ----- ----- 0.824 RESID 439 (K): ----- 0.268 ----- ----- ----- -0.489 RESID 440 (T): ----- 0.123 ----- ----- ----- 0.378 RESID 441 (A): ----- -0.241 ----- ----- ----- 0.290 RESID 442 (D): ----- -0.070 ----- ----- ----- 0.226 RESID 443 (G): ----- ----- ----- ----- ----- -0.260 RESID 444 (K): ----- -0.374 ----- ----- ----- 0.234 RESID 445 (T): ----- -0.081 ----- ----- ----- -0.031 RESID 446 (Y): ----- 0.192 ----- ----- ----- 0.236 RESID 447 (Y): ----- -0.405 ----- ----- ----- 0.358 RESID 448 (Y): ----- 0.385 ----- ----- ----- 1.321 RESID 449 (N): ----- -1.410 ----- ----- ----- -0.502 RESID 450 (N): ----- -0.825 ----- ----- ----- -0.506 RESID 451 (R): ----- -0.162 ----- ----- ----- -0.679 RESID 452 (T): ----- -0.592 ----- ----- ----- -0.223 RESID 453 (L): ----- -0.501 ----- ----- ----- -0.038 RESID 454 (E): ----- -0.579 ----- ----- ----- -0.653 RESID 455 (S): ----- 0.860 ----- ----- ----- -0.620 RESID 456 (T): ----- -0.134 ----- ----- ----- 0.366 RESID 457 (W): ----- -0.277 ----- ----- ----- -0.415 RESID 458 (E): ----- -0.330 ----- ----- ----- -0.040 RESID 459 (K): ----- -1.258 ----- ----- ----- -0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 27 Average Difference: 0.193 +/- 0.488 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: 0.504 ppm Count: 26 Average Difference: -0.039 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.154 -0.143 RESID 434 (E): H 8.795 8.795 8.132 0.663 RESID 435 (W): HA 5.038 5.038 5.004 0.034 RESID 435 (W): H 7.984 7.984 7.254 0.730 RESID 436 (T): HA 4.520 4.520 4.414 0.106 RESID 436 (T): H 9.444 9.444 9.405 0.039 RESID 437 (E): HA 4.073 4.073 4.684 -0.611 RESID 437 (E): H 8.548 8.548 8.400 0.148 RESID 438 (R): HA 4.159 4.159 4.551 -0.392 RESID 438 (R): H 8.503 8.503 8.116 0.387 RESID 439 (K): HA 5.303 5.303 4.864 0.439 RESID 439 (K): H 7.837 7.837 8.505 -0.668 RESID 440 (T): HA 4.632 4.632 4.554 0.078 RESID 440 (T): H 9.139 9.139 8.890 0.249 RESID 441 (A): HA 3.971 3.971 4.180 -0.209 RESID 441 (A): H 9.083 9.083 8.800 0.283 RESID 442 (D): HA 4.470 4.470 4.541 -0.071 RESID 442 (D): H 7.870 7.870 7.921 -0.051 RESID 443 (G): H 7.785 7.785 8.192 -0.407 RESID 444 (K): HA 4.360 4.360 4.707 -0.347 RESID 444 (K): H 7.816 7.816 7.608 0.208 RESID 445 (T): HA 4.697 4.697 4.769 -0.072 RESID 445 (T): H 8.623 8.623 8.688 -0.065 RESID 446 (Y): HA 4.358 4.358 3.541 0.817 RESID 446 (Y): H 8.534 8.534 8.661 -0.127 RESID 447 (Y): HA 4.860 4.860 4.945 -0.085 RESID 447 (Y): H 8.718 8.718 7.433 1.285 RESID 448 (Y): HA 5.295 5.295 4.960 0.335 RESID 448 (Y): H 9.129 9.129 8.832 0.297 RESID 449 (N): HA 3.598 3.598 5.013 -1.415 RESID 449 (N): H 8.091 8.091 8.588 -0.497 RESID 450 (N): HA 3.967 3.967 4.696 -0.729 RESID 450 (N): H 8.311 8.311 8.412 -0.101 RESID 451 (R): HA 4.066 4.066 4.193 -0.127 RESID 451 (R): H 8.323 8.323 8.404 -0.081 RESID 452 (T): HA 3.803 3.803 4.386 -0.583 RESID 452 (T): H 7.670 7.670 8.807 -1.137 RESID 453 (L): HA 3.513 3.513 3.908 -0.395 RESID 453 (L): H 7.711 7.711 7.872 -0.161 RESID 454 (E): HA 4.100 4.100 4.700 -0.600 RESID 454 (E): H 6.934 6.934 7.784 -0.850 RESID 455 (S): HA 5.784 5.784 5.011 0.773 RESID 455 (S): H 8.254 8.254 8.707 -0.453 RESID 456 (T): HA 4.538 4.538 4.730 -0.192 RESID 456 (T): H 9.204 9.204 8.739 0.465 RESID 457 (W): HA 4.719 4.719 4.838 -0.119 RESID 457 (W): H 8.322 8.322 8.639 -0.317 RESID 458 (E): HA 4.217 4.217 4.739 -0.522 RESID 458 (E): H 7.805 7.805 8.160 -0.355 RESID 459 (K): HA 2.627 2.627 4.031 -1.404 RESID 459 (K): H 8.007 8.007 8.427 -0.420 N HA C CA CB H RESID 435 (W): ----- 0.034 ----- ----- ----- 0.730 RESID 436 (T): ----- 0.106 ----- ----- ----- 0.039 RESID 437 (E): ----- -0.611 ----- ----- ----- 0.148 RESID 438 (R): ----- -0.392 ----- ----- ----- 0.387 RESID 439 (K): ----- 0.439 ----- ----- ----- -0.668 RESID 440 (T): ----- 0.078 ----- ----- ----- 0.249 RESID 441 (A): ----- -0.209 ----- ----- ----- 0.283 RESID 442 (D): ----- -0.071 ----- ----- ----- -0.051 RESID 443 (G): ----- ----- ----- ----- ----- -0.407 RESID 444 (K): ----- -0.347 ----- ----- ----- 0.208 RESID 445 (T): ----- -0.072 ----- ----- ----- -0.065 RESID 446 (Y): ----- 0.817 ----- ----- ----- -0.127 RESID 447 (Y): ----- -0.085 ----- ----- ----- 1.285 RESID 448 (Y): ----- 0.335 ----- ----- ----- 0.297 RESID 449 (N): ----- -1.415 ----- ----- ----- -0.497 RESID 450 (N): ----- -0.729 ----- ----- ----- -0.101 RESID 451 (R): ----- -0.127 ----- ----- ----- -0.081 RESID 452 (T): ----- -0.583 ----- ----- ----- -1.137 RESID 453 (L): ----- -0.395 ----- ----- ----- -0.161 RESID 454 (E): ----- -0.600 ----- ----- ----- -0.850 RESID 455 (S): ----- 0.773 ----- ----- ----- -0.453 RESID 456 (T): ----- -0.192 ----- ----- ----- 0.465 RESID 457 (W): ----- -0.119 ----- ----- ----- -0.317 RESID 458 (E): ----- -0.522 ----- ----- ----- -0.355 RESID 459 (K): ----- -1.404 ----- ----- ----- -0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 27 Average Difference: 0.196 +/- 0.524 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: 0.513 ppm Count: 26 Average Difference: 0.036 +/- 0.522 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.262 -0.251 RESID 434 (E): H 8.795 8.795 8.205 0.590 RESID 435 (W): HA 5.038 5.038 4.784 0.254 RESID 435 (W): H 7.984 7.984 7.229 0.755 RESID 436 (T): HA 4.520 4.520 4.428 0.092 RESID 436 (T): H 9.444 9.444 8.740 0.704 RESID 437 (E): HA 4.073 4.073 4.540 -0.467 RESID 437 (E): H 8.548 8.548 8.620 -0.072 RESID 438 (R): HA 4.159 4.159 4.479 -0.320 RESID 438 (R): H 8.503 8.503 7.638 0.865 RESID 439 (K): HA 5.303 5.303 4.421 0.882 RESID 439 (K): H 7.837 7.837 8.488 -0.651 RESID 440 (T): HA 4.632 4.632 4.589 0.043 RESID 440 (T): H 9.139 9.139 8.849 0.290 RESID 441 (A): HA 3.971 3.971 4.088 -0.117 RESID 441 (A): H 9.083 9.083 8.657 0.426 RESID 442 (D): HA 4.470 4.470 4.544 -0.074 RESID 442 (D): H 7.870 7.870 8.086 -0.216 RESID 443 (G): H 7.785 7.785 7.917 -0.132 RESID 444 (K): HA 4.360 4.360 4.728 -0.368 RESID 444 (K): H 7.816 7.816 7.741 0.075 RESID 445 (T): HA 4.697 4.697 4.803 -0.106 RESID 445 (T): H 8.623 8.623 8.701 -0.078 RESID 446 (Y): HA 4.358 4.358 3.508 0.850 RESID 446 (Y): H 8.534 8.534 8.047 0.487 RESID 447 (Y): HA 4.860 4.860 5.373 -0.513 RESID 447 (Y): H 8.718 8.718 7.700 1.018 RESID 448 (Y): HA 5.295 5.295 4.984 0.311 RESID 448 (Y): H 9.129 9.129 7.998 1.131 RESID 449 (N): HA 3.598 3.598 4.964 -1.366 RESID 449 (N): H 8.091 8.091 8.648 -0.557 RESID 450 (N): HA 3.967 3.967 4.590 -0.623 RESID 450 (N): H 8.311 8.311 8.731 -0.420 RESID 451 (R): HA 4.066 4.066 4.415 -0.349 RESID 451 (R): H 8.323 8.323 9.004 -0.680 RESID 452 (T): HA 3.803 3.803 4.481 -0.678 RESID 452 (T): H 7.670 7.670 8.029 -0.359 RESID 453 (L): HA 3.513 3.513 3.815 -0.302 RESID 453 (L): H 7.711 7.711 7.783 -0.072 RESID 454 (E): HA 4.100 4.100 4.414 -0.314 RESID 454 (E): H 6.934 6.934 7.440 -0.506 RESID 455 (S): HA 5.784 5.784 5.308 0.476 RESID 455 (S): H 8.254 8.254 8.687 -0.433 RESID 456 (T): HA 4.538 4.538 4.770 -0.232 RESID 456 (T): H 9.204 9.204 8.928 0.276 RESID 457 (W): HA 4.719 4.719 4.972 -0.253 RESID 457 (W): H 8.322 8.322 8.619 -0.297 RESID 458 (E): HA 4.217 4.217 4.762 -0.545 RESID 458 (E): H 7.805 7.805 8.102 -0.297 RESID 459 (K): HA 2.627 2.627 4.184 -1.557 RESID 459 (K): H 8.007 8.007 8.521 -0.514 N HA C CA CB H RESID 435 (W): ----- 0.254 ----- ----- ----- 0.755 RESID 436 (T): ----- 0.092 ----- ----- ----- 0.704 RESID 437 (E): ----- -0.467 ----- ----- ----- -0.072 RESID 438 (R): ----- -0.320 ----- ----- ----- 0.865 RESID 439 (K): ----- 0.882 ----- ----- ----- -0.651 RESID 440 (T): ----- 0.043 ----- ----- ----- 0.290 RESID 441 (A): ----- -0.117 ----- ----- ----- 0.426 RESID 442 (D): ----- -0.074 ----- ----- ----- -0.216 RESID 443 (G): ----- ----- ----- ----- ----- -0.132 RESID 444 (K): ----- -0.368 ----- ----- ----- 0.075 RESID 445 (T): ----- -0.106 ----- ----- ----- -0.078 RESID 446 (Y): ----- 0.850 ----- ----- ----- 0.487 RESID 447 (Y): ----- -0.513 ----- ----- ----- 1.018 RESID 448 (Y): ----- 0.311 ----- ----- ----- 1.131 RESID 449 (N): ----- -1.366 ----- ----- ----- -0.557 RESID 450 (N): ----- -0.623 ----- ----- ----- -0.420 RESID 451 (R): ----- -0.349 ----- ----- ----- -0.680 RESID 452 (T): ----- -0.678 ----- ----- ----- -0.359 RESID 453 (L): ----- -0.302 ----- ----- ----- -0.072 RESID 454 (E): ----- -0.314 ----- ----- ----- -0.506 RESID 455 (S): ----- 0.476 ----- ----- ----- -0.433 RESID 456 (T): ----- -0.232 ----- ----- ----- 0.276 RESID 457 (W): ----- -0.253 ----- ----- ----- -0.297 RESID 458 (E): ----- -0.545 ----- ----- ----- -0.297 RESID 459 (K): ----- -1.557 ----- ----- ----- -0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.569 ppm Count: 27 Average Difference: 0.203 +/- 0.541 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: 0.538 ppm Count: 26 Average Difference: -0.051 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.271 -0.260 RESID 434 (E): H 8.795 8.795 8.478 0.317 RESID 435 (W): HA 5.038 5.038 4.956 0.082 RESID 435 (W): H 7.984 7.984 7.432 0.552 RESID 436 (T): HA 4.520 4.520 4.603 -0.083 RESID 436 (T): H 9.444 9.444 8.687 0.757 RESID 437 (E): HA 4.073 4.073 4.517 -0.444 RESID 437 (E): H 8.548 8.548 8.888 -0.340 RESID 438 (R): HA 4.159 4.159 4.558 -0.399 RESID 438 (R): H 8.503 8.503 8.295 0.208 RESID 439 (K): HA 5.303 5.303 4.969 0.334 RESID 439 (K): H 7.837 7.837 8.509 -0.672 RESID 440 (T): HA 4.632 4.632 4.584 0.048 RESID 440 (T): H 9.139 9.139 8.894 0.245 RESID 441 (A): HA 3.971 3.971 4.260 -0.289 RESID 441 (A): H 9.083 9.083 8.826 0.257 RESID 442 (D): HA 4.470 4.470 4.596 -0.126 RESID 442 (D): H 7.870 7.870 7.707 0.164 RESID 443 (G): H 7.785 7.785 7.969 -0.184 RESID 444 (K): HA 4.360 4.360 4.674 -0.314 RESID 444 (K): H 7.816 7.816 7.604 0.212 RESID 445 (T): HA 4.697 4.697 4.978 -0.281 RESID 445 (T): H 8.623 8.623 8.545 0.078 RESID 446 (Y): HA 4.358 4.358 3.793 0.565 RESID 446 (Y): H 8.534 8.534 8.838 -0.304 RESID 447 (Y): HA 4.860 4.860 5.471 -0.611 RESID 447 (Y): H 8.718 8.718 7.476 1.242 RESID 448 (Y): HA 5.295 5.295 4.819 0.476 RESID 448 (Y): H 9.129 9.129 8.173 0.956 RESID 449 (N): HA 3.598 3.598 4.912 -1.314 RESID 449 (N): H 8.091 8.091 8.591 -0.500 RESID 450 (N): HA 3.967 3.967 4.706 -0.739 RESID 450 (N): H 8.311 8.311 8.176 0.135 RESID 451 (R): HA 4.066 4.066 4.168 -0.102 RESID 451 (R): H 8.323 8.323 8.517 -0.194 RESID 452 (T): HA 3.803 3.803 4.372 -0.569 RESID 452 (T): H 7.670 7.670 7.881 -0.211 RESID 453 (L): HA 3.513 3.513 3.984 -0.471 RESID 453 (L): H 7.711 7.711 8.178 -0.467 RESID 454 (E): HA 4.100 4.100 4.730 -0.630 RESID 454 (E): H 6.934 6.934 7.939 -1.005 RESID 455 (S): HA 5.784 5.784 4.935 0.849 RESID 455 (S): H 8.254 8.254 8.857 -0.603 RESID 456 (T): HA 4.538 4.538 4.847 -0.309 RESID 456 (T): H 9.204 9.204 8.623 0.581 RESID 457 (W): HA 4.719 4.719 4.816 -0.097 RESID 457 (W): H 8.322 8.322 8.821 -0.499 RESID 458 (E): HA 4.217 4.217 4.701 -0.484 RESID 458 (E): H 7.805 7.805 8.130 -0.325 RESID 459 (K): HA 2.627 2.627 4.008 -1.381 RESID 459 (K): H 8.007 8.007 8.308 -0.301 N HA C CA CB H RESID 435 (W): ----- 0.082 ----- ----- ----- 0.552 RESID 436 (T): ----- -0.083 ----- ----- ----- 0.757 RESID 437 (E): ----- -0.444 ----- ----- ----- -0.340 RESID 438 (R): ----- -0.399 ----- ----- ----- 0.208 RESID 439 (K): ----- 0.334 ----- ----- ----- -0.672 RESID 440 (T): ----- 0.048 ----- ----- ----- 0.245 RESID 441 (A): ----- -0.289 ----- ----- ----- 0.257 RESID 442 (D): ----- -0.126 ----- ----- ----- 0.164 RESID 443 (G): ----- ----- ----- ----- ----- -0.184 RESID 444 (K): ----- -0.314 ----- ----- ----- 0.212 RESID 445 (T): ----- -0.281 ----- ----- ----- 0.078 RESID 446 (Y): ----- 0.565 ----- ----- ----- -0.304 RESID 447 (Y): ----- -0.611 ----- ----- ----- 1.242 RESID 448 (Y): ----- 0.476 ----- ----- ----- 0.956 RESID 449 (N): ----- -1.314 ----- ----- ----- -0.500 RESID 450 (N): ----- -0.739 ----- ----- ----- 0.135 RESID 451 (R): ----- -0.102 ----- ----- ----- -0.194 RESID 452 (T): ----- -0.569 ----- ----- ----- -0.211 RESID 453 (L): ----- -0.471 ----- ----- ----- -0.467 RESID 454 (E): ----- -0.630 ----- ----- ----- -1.005 RESID 455 (S): ----- 0.849 ----- ----- ----- -0.603 RESID 456 (T): ----- -0.309 ----- ----- ----- 0.581 RESID 457 (W): ----- -0.097 ----- ----- ----- -0.499 RESID 458 (E): ----- -0.484 ----- ----- ----- -0.325 RESID 459 (K): ----- -1.381 ----- ----- ----- -0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.548 ppm Count: 27 Average Difference: 0.235 +/- 0.504 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: 0.523 ppm Count: 26 Average Difference: -0.004 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.011 4.011 4.165 -0.154 RESID 434 (E): H 8.795 8.795 8.126 0.669 RESID 435 (W): HA 5.038 5.038 4.897 0.141 RESID 435 (W): H 7.984 7.984 7.496 0.488 RESID 436 (T): HA 4.520 4.520 4.565 -0.045 RESID 436 (T): H 9.444 9.444 9.101 0.343 RESID 437 (E): HA 4.073 4.073 4.862 -0.789 RESID 437 (E): H 8.548 8.548 8.722 -0.174 RESID 438 (R): HA 4.159 4.159 4.400 -0.241 RESID 438 (R): H 8.503 8.503 8.013 0.490 RESID 439 (K): HA 5.303 5.303 4.295 1.008 RESID 439 (K): H 7.837 7.837 8.536 -0.699 RESID 440 (T): HA 4.632 4.632 4.524 0.108 RESID 440 (T): H 9.139 9.139 8.056 1.083 RESID 441 (A): HA 3.971 3.971 4.213 -0.242 RESID 441 (A): H 9.083 9.083 8.612 0.471 RESID 442 (D): HA 4.470 4.470 4.527 -0.057 RESID 442 (D): H 7.870 7.870 7.879 -0.009 RESID 443 (G): H 7.785 7.785 7.753 0.032 RESID 444 (K): HA 4.360 4.360 4.702 -0.342 RESID 444 (K): H 7.816 7.816 7.630 0.186 RESID 445 (T): HA 4.697 4.697 4.926 -0.229 RESID 445 (T): H 8.623 8.623 8.672 -0.049 RESID 446 (Y): HA 4.358 4.358 3.711 0.647 RESID 446 (Y): H 8.534 8.534 7.681 0.853 RESID 447 (Y): HA 4.860 4.860 5.184 -0.324 RESID 447 (Y): H 8.718 8.718 7.744 0.974 RESID 448 (Y): HA 5.295 5.295 4.862 0.433 RESID 448 (Y): H 9.129 9.129 8.783 0.346 RESID 449 (N): HA 3.598 3.598 5.291 -1.693 RESID 449 (N): H 8.091 8.091 8.751 -0.660 RESID 450 (N): HA 3.967 3.967 4.756 -0.789 RESID 450 (N): H 8.311 8.311 8.377 -0.066 RESID 451 (R): HA 4.066 4.066 4.408 -0.342 RESID 451 (R): H 8.323 8.323 8.472 -0.149 RESID 452 (T): HA 3.803 3.803 4.427 -0.624 RESID 452 (T): H 7.670 7.670 8.593 -0.923 RESID 453 (L): HA 3.513 3.513 3.987 -0.474 RESID 453 (L): H 7.711 7.711 7.997 -0.286 RESID 454 (E): HA 4.100 4.100 4.721 -0.621 RESID 454 (E): H 6.934 6.934 7.607 -0.673 RESID 455 (S): HA 5.784 5.784 4.879 0.905 RESID 455 (S): H 8.254 8.254 8.850 -0.596 RESID 456 (T): HA 4.538 4.538 4.666 -0.128 RESID 456 (T): H 9.204 9.204 8.493 0.711 RESID 457 (W): HA 4.719 4.719 4.943 -0.224 RESID 457 (W): H 8.322 8.322 8.719 -0.397 RESID 458 (E): HA 4.217 4.217 4.735 -0.518 RESID 458 (E): H 7.805 7.805 8.028 -0.223 RESID 459 (K): HA 2.627 2.627 4.208 -1.581 RESID 459 (K): H 8.007 8.007 8.566 -0.559 N HA C CA CB H RESID 435 (W): ----- 0.141 ----- ----- ----- 0.488 RESID 436 (T): ----- -0.045 ----- ----- ----- 0.343 RESID 437 (E): ----- -0.789 ----- ----- ----- -0.174 RESID 438 (R): ----- -0.241 ----- ----- ----- 0.490 RESID 439 (K): ----- 1.008 ----- ----- ----- -0.699 RESID 440 (T): ----- 0.108 ----- ----- ----- 1.083 RESID 441 (A): ----- -0.242 ----- ----- ----- 0.471 RESID 442 (D): ----- -0.057 ----- ----- ----- -0.009 RESID 443 (G): ----- ----- ----- ----- ----- 0.032 RESID 444 (K): ----- -0.342 ----- ----- ----- 0.186 RESID 445 (T): ----- -0.229 ----- ----- ----- -0.049 RESID 446 (Y): ----- 0.647 ----- ----- ----- 0.853 RESID 447 (Y): ----- -0.324 ----- ----- ----- 0.974 RESID 448 (Y): ----- 0.433 ----- ----- ----- 0.346 RESID 449 (N): ----- -1.693 ----- ----- ----- -0.660 RESID 450 (N): ----- -0.789 ----- ----- ----- -0.066 RESID 451 (R): ----- -0.342 ----- ----- ----- -0.149 RESID 452 (T): ----- -0.624 ----- ----- ----- -0.923 RESID 453 (L): ----- -0.474 ----- ----- ----- -0.286 RESID 454 (E): ----- -0.621 ----- ----- ----- -0.673 RESID 455 (S): ----- 0.905 ----- ----- ----- -0.596 RESID 456 (T): ----- -0.128 ----- ----- ----- 0.711 RESID 457 (W): ----- -0.224 ----- ----- ----- -0.397 RESID 458 (E): ----- -0.518 ----- ----- ----- -0.223 RESID 459 (K): ----- -1.581 ----- ----- ----- -0.559 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.642 ppm Count: 27 Average Difference: 0.220 +/- 0.615 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: 0.555 ppm Count: 26 Average Difference: -0.045 +/- 0.564 ppm