For BMRB entry 25311: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.297 -0.406 RESID 432 (V): H 8.040 8.040 8.258 -0.218 RESID 433 (S): HA 4.294 4.294 4.734 -0.440 RESID 433 (S): H 8.236 8.236 8.746 -0.510 RESID 434 (E): HA 3.993 3.993 4.245 -0.252 RESID 434 (E): H 8.633 8.633 8.192 0.441 RESID 435 (W): HA 5.152 5.152 4.962 0.190 RESID 435 (W): H 8.034 8.034 7.456 0.578 RESID 436 (T): HA 4.337 4.337 4.497 -0.160 RESID 436 (T): H 9.290 9.290 8.650 0.640 RESID 437 (E): HA 4.255 4.255 3.814 0.441 RESID 437 (E): H 8.324 8.324 8.649 -0.325 RESID 438 (Y): HA 4.387 4.387 4.389 -0.002 RESID 438 (Y): H 8.401 8.401 7.616 0.785 RESID 439 (K): HA 5.272 5.272 5.066 0.206 RESID 439 (K): H 8.016 8.016 8.461 -0.445 RESID 440 (T): HA 4.599 4.599 4.612 -0.013 RESID 440 (T): H 9.155 9.155 8.722 0.433 RESID 441 (A): HA 3.969 3.969 4.214 -0.245 RESID 441 (A): H 9.058 9.058 8.723 0.335 RESID 442 (D): HA 4.459 4.459 4.520 -0.061 RESID 442 (D): H 7.837 7.837 7.624 0.213 RESID 443 (G): H 7.781 7.781 8.214 -0.433 RESID 444 (K): HA 4.331 4.331 4.828 -0.497 RESID 444 (K): H 7.768 7.768 7.709 0.059 RESID 445 (T): HA 4.672 4.672 5.071 -0.399 RESID 445 (T): H 8.598 8.598 8.991 -0.393 RESID 446 (Y): HA 4.447 4.447 5.126 -0.679 RESID 446 (Y): H 8.625 8.625 8.738 -0.113 RESID 447 (Y): HA 4.951 4.951 5.470 -0.519 RESID 447 (Y): H 8.870 8.870 9.361 -0.491 RESID 448 (Y): HA 5.486 5.486 5.088 0.398 RESID 448 (Y): H 9.244 9.244 8.633 0.611 RESID 449 (N): HA 4.119 4.119 5.176 -1.057 RESID 449 (N): H 8.120 8.120 7.927 0.193 RESID 450 (N): HA 3.948 3.948 4.514 -0.566 RESID 450 (N): H 8.320 8.320 8.627 -0.307 RESID 451 (R): HA 4.092 4.092 4.160 -0.068 RESID 451 (R): H 8.385 8.385 7.733 0.652 RESID 452 (T): HA 3.779 3.779 4.400 -0.621 RESID 452 (T): H 7.804 7.804 8.415 -0.611 RESID 453 (L): HA 3.584 3.584 3.834 -0.250 RESID 453 (L): H 7.642 7.642 7.720 -0.078 RESID 454 (E): HA 4.090 4.090 4.750 -0.660 RESID 454 (E): H 6.999 6.999 7.458 -0.459 RESID 455 (S): HA 5.850 5.850 5.209 0.641 RESID 455 (S): H 8.256 8.256 8.799 -0.543 RESID 456 (T): HA 4.683 4.683 4.627 0.056 RESID 456 (T): H 9.210 9.210 8.647 0.563 RESID 457 (F): HA 4.962 4.962 5.277 -0.315 RESID 457 (F): H 8.822 8.822 8.985 -0.163 RESID 458 (E): HA 4.082 4.082 4.469 -0.387 RESID 458 (E): H 8.326 8.326 7.600 0.726 RESID 459 (K): HA 2.640 2.640 3.767 -1.127 RESID 459 (K): H 8.233 8.233 8.384 -0.151 RESID 460 (P): HA 3.704 3.704 3.826 -0.122 RESID 461 (Q): HA 3.545 3.545 3.964 -0.419 RESID 461 (Q): H 8.375 8.375 8.521 -0.146 RESID 462 (E): HA 3.925 3.925 4.336 -0.411 RESID 462 (E): H 8.955 8.955 8.222 0.733 RESID 463 (L): HA 4.181 4.181 4.327 -0.146 RESID 463 (L): H 7.328 7.328 7.206 0.122 N HA C CA CB H RESID 433 (S): ----- -0.440 ----- ----- ----- -0.510 RESID 434 (E): ----- -0.252 ----- ----- ----- 0.441 RESID 435 (W): ----- 0.190 ----- ----- ----- 0.578 RESID 436 (T): ----- -0.160 ----- ----- ----- 0.640 RESID 437 (E): ----- 0.441 ----- ----- ----- -0.325 RESID 438 (Y): ----- -0.002 ----- ----- ----- 0.785 RESID 439 (K): ----- 0.206 ----- ----- ----- -0.445 RESID 440 (T): ----- -0.013 ----- ----- ----- 0.433 RESID 441 (A): ----- -0.245 ----- ----- ----- 0.335 RESID 442 (D): ----- -0.061 ----- ----- ----- 0.213 RESID 443 (G): ----- ----- ----- ----- ----- -0.433 RESID 444 (K): ----- -0.497 ----- ----- ----- 0.059 RESID 445 (T): ----- -0.399 ----- ----- ----- -0.393 RESID 446 (Y): ----- -0.679 ----- ----- ----- -0.113 RESID 447 (Y): ----- -0.519 ----- ----- ----- -0.491 RESID 448 (Y): ----- 0.398 ----- ----- ----- 0.611 RESID 449 (N): ----- -1.057 ----- ----- ----- 0.193 RESID 450 (N): ----- -0.566 ----- ----- ----- -0.307 RESID 451 (R): ----- -0.068 ----- ----- ----- 0.652 RESID 452 (T): ----- -0.621 ----- ----- ----- -0.611 RESID 453 (L): ----- -0.250 ----- ----- ----- -0.078 RESID 454 (E): ----- -0.660 ----- ----- ----- -0.459 RESID 455 (S): ----- 0.641 ----- ----- ----- -0.543 RESID 456 (T): ----- 0.056 ----- ----- ----- 0.563 RESID 457 (F): ----- -0.315 ----- ----- ----- -0.163 RESID 458 (E): ----- -0.387 ----- ----- ----- 0.726 RESID 459 (K): ----- -1.127 ----- ----- ----- -0.151 RESID 460 (P): ----- -0.122 ----- ----- ----- ----- RESID 461 (Q): ----- -0.419 ----- ----- ----- -0.146 RESID 462 (E): ----- -0.411 ----- ----- ----- 0.733 RESID 463 (L): ----- -0.146 ----- ----- ----- 0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 33 Average Difference: 0.232 +/- 0.400 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: 31 Average Difference: -0.055 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.276 -0.385 RESID 432 (V): H 8.040 8.040 8.320 -0.280 RESID 433 (S): HA 4.294 4.294 4.653 -0.359 RESID 433 (S): H 8.236 8.236 7.929 0.307 RESID 434 (E): HA 3.993 3.993 4.203 -0.210 RESID 434 (E): H 8.633 8.633 8.111 0.522 RESID 435 (W): HA 5.152 5.152 5.215 -0.063 RESID 435 (W): H 8.034 8.034 7.543 0.491 RESID 436 (T): HA 4.337 4.337 4.403 -0.066 RESID 436 (T): H 9.290 9.290 8.999 0.291 RESID 437 (E): HA 4.255 4.255 4.099 0.156 RESID 437 (E): H 8.324 8.324 8.575 -0.251 RESID 438 (Y): HA 4.387 4.387 4.260 0.127 RESID 438 (Y): H 8.401 8.401 8.223 0.178 RESID 439 (K): HA 5.272 5.272 4.989 0.283 RESID 439 (K): H 8.016 8.016 8.426 -0.410 RESID 440 (T): HA 4.599 4.599 4.599 0.000 RESID 440 (T): H 9.155 9.155 8.730 0.425 RESID 441 (A): HA 3.969 3.969 4.288 -0.319 RESID 441 (A): H 9.058 9.058 8.713 0.345 RESID 442 (D): HA 4.459 4.459 4.592 -0.133 RESID 442 (D): H 7.837 7.837 7.874 -0.037 RESID 443 (G): H 7.781 7.781 7.886 -0.105 RESID 444 (K): HA 4.331 4.331 4.912 -0.581 RESID 444 (K): H 7.768 7.768 7.682 0.086 RESID 445 (T): HA 4.672 4.672 5.021 -0.349 RESID 445 (T): H 8.598 8.598 8.845 -0.247 RESID 446 (Y): HA 4.447 4.447 5.046 -0.599 RESID 446 (Y): H 8.625 8.625 8.101 0.524 RESID 447 (Y): HA 4.951 4.951 5.035 -0.084 RESID 447 (Y): H 8.870 8.870 9.360 -0.490 RESID 448 (Y): HA 5.486 5.486 5.466 0.020 RESID 448 (Y): H 9.244 9.244 9.373 -0.129 RESID 449 (N): HA 4.119 4.119 5.175 -1.056 RESID 449 (N): H 8.120 8.120 8.383 -0.263 RESID 450 (N): HA 3.948 3.948 4.367 -0.419 RESID 450 (N): H 8.320 8.320 8.444 -0.124 RESID 451 (R): HA 4.092 4.092 4.079 0.013 RESID 451 (R): H 8.385 8.385 7.983 0.402 RESID 452 (T): HA 3.779 3.779 4.350 -0.571 RESID 452 (T): H 7.804 7.804 7.949 -0.145 RESID 453 (L): HA 3.584 3.584 3.824 -0.240 RESID 453 (L): H 7.642 7.642 7.449 0.193 RESID 454 (E): HA 4.090 4.090 4.779 -0.689 RESID 454 (E): H 6.999 6.999 7.972 -0.973 RESID 455 (S): HA 5.850 5.850 5.248 0.602 RESID 455 (S): H 8.256 8.256 8.790 -0.534 RESID 456 (T): HA 4.683 4.683 4.713 -0.030 RESID 456 (T): H 9.210 9.210 8.898 0.312 RESID 457 (F): HA 4.962 4.962 4.970 -0.008 RESID 457 (F): H 8.822 8.822 9.186 -0.364 RESID 458 (E): HA 4.082 4.082 4.530 -0.448 RESID 458 (E): H 8.326 8.326 7.839 0.487 RESID 459 (K): HA 2.640 2.640 3.725 -1.085 RESID 459 (K): H 8.233 8.233 8.435 -0.202 RESID 460 (P): HA 3.704 3.704 3.908 -0.204 RESID 461 (Q): HA 3.545 3.545 3.930 -0.385 RESID 461 (Q): H 8.375 8.375 8.343 0.032 RESID 462 (E): HA 3.925 3.925 4.328 -0.403 RESID 462 (E): H 8.955 8.955 8.050 0.905 RESID 463 (L): HA 4.181 4.181 4.566 -0.385 RESID 463 (L): H 7.328 7.328 7.101 0.227 N HA C CA CB H RESID 433 (S): ----- -0.359 ----- ----- ----- 0.307 RESID 434 (E): ----- -0.210 ----- ----- ----- 0.522 RESID 435 (W): ----- -0.063 ----- ----- ----- 0.491 RESID 436 (T): ----- -0.066 ----- ----- ----- 0.291 RESID 437 (E): ----- 0.156 ----- ----- ----- -0.251 RESID 438 (Y): ----- 0.127 ----- ----- ----- 0.178 RESID 439 (K): ----- 0.283 ----- ----- ----- -0.410 RESID 440 (T): ----- 0.000 ----- ----- ----- 0.425 RESID 441 (A): ----- -0.319 ----- ----- ----- 0.345 RESID 442 (D): ----- -0.133 ----- ----- ----- -0.037 RESID 443 (G): ----- ----- ----- ----- ----- -0.105 RESID 444 (K): ----- -0.581 ----- ----- ----- 0.086 RESID 445 (T): ----- -0.349 ----- ----- ----- -0.247 RESID 446 (Y): ----- -0.599 ----- ----- ----- 0.524 RESID 447 (Y): ----- -0.084 ----- ----- ----- -0.490 RESID 448 (Y): ----- 0.020 ----- ----- ----- -0.129 RESID 449 (N): ----- -1.056 ----- ----- ----- -0.263 RESID 450 (N): ----- -0.419 ----- ----- ----- -0.124 RESID 451 (R): ----- 0.013 ----- ----- ----- 0.402 RESID 452 (T): ----- -0.571 ----- ----- ----- -0.145 RESID 453 (L): ----- -0.240 ----- ----- ----- 0.193 RESID 454 (E): ----- -0.689 ----- ----- ----- -0.973 RESID 455 (S): ----- 0.602 ----- ----- ----- -0.534 RESID 456 (T): ----- -0.030 ----- ----- ----- 0.312 RESID 457 (F): ----- -0.008 ----- ----- ----- -0.364 RESID 458 (E): ----- -0.448 ----- ----- ----- 0.487 RESID 459 (K): ----- -1.085 ----- ----- ----- -0.202 RESID 460 (P): ----- -0.204 ----- ----- ----- ----- RESID 461 (Q): ----- -0.385 ----- ----- ----- 0.032 RESID 462 (E): ----- -0.403 ----- ----- ----- 0.905 RESID 463 (L): ----- -0.385 ----- ----- ----- 0.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 33 Average Difference: 0.232 +/- 0.361 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: 0.396 ppm Count: 31 Average Difference: -0.038 +/- 0.401 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.266 -0.375 RESID 432 (V): H 8.040 8.040 8.140 -0.100 RESID 433 (S): HA 4.294 4.294 4.738 -0.444 RESID 433 (S): H 8.236 8.236 8.572 -0.336 RESID 434 (E): HA 3.993 3.993 4.538 -0.545 RESID 434 (E): H 8.633 8.633 8.873 -0.240 RESID 435 (W): HA 5.152 5.152 5.187 -0.035 RESID 435 (W): H 8.034 8.034 7.496 0.538 RESID 436 (T): HA 4.337 4.337 4.778 -0.441 RESID 436 (T): H 9.290 9.290 9.166 0.124 RESID 437 (E): HA 4.255 4.255 4.205 0.050 RESID 437 (E): H 8.324 8.324 8.576 -0.252 RESID 438 (Y): HA 4.387 4.387 4.424 -0.037 RESID 438 (Y): H 8.401 8.401 8.228 0.173 RESID 439 (K): HA 5.272 5.272 4.754 0.518 RESID 439 (K): H 8.016 8.016 8.437 -0.421 RESID 440 (T): HA 4.599 4.599 4.622 -0.023 RESID 440 (T): H 9.155 9.155 8.809 0.346 RESID 441 (A): HA 3.969 3.969 4.212 -0.243 RESID 441 (A): H 9.058 9.058 8.731 0.327 RESID 442 (D): HA 4.459 4.459 4.494 -0.035 RESID 442 (D): H 7.837 7.837 7.680 0.157 RESID 443 (G): H 7.781 7.781 8.189 -0.408 RESID 444 (K): HA 4.331 4.331 4.788 -0.457 RESID 444 (K): H 7.768 7.768 7.698 0.070 RESID 445 (T): HA 4.672 4.672 4.885 -0.213 RESID 445 (T): H 8.598 8.598 9.015 -0.417 RESID 446 (Y): HA 4.447 4.447 4.783 -0.336 RESID 446 (Y): H 8.625 8.625 8.603 0.022 RESID 447 (Y): HA 4.951 4.951 5.198 -0.247 RESID 447 (Y): H 8.870 8.870 9.264 -0.394 RESID 448 (Y): HA 5.486 5.486 4.772 0.714 RESID 448 (Y): H 9.244 9.244 9.369 -0.125 RESID 449 (N): HA 4.119 4.119 5.253 -1.134 RESID 449 (N): H 8.120 8.120 7.707 0.413 RESID 450 (N): HA 3.948 3.948 4.376 -0.428 RESID 450 (N): H 8.320 8.320 7.913 0.407 RESID 451 (R): HA 4.092 4.092 3.974 0.118 RESID 451 (R): H 8.385 8.385 7.768 0.617 RESID 452 (T): HA 3.779 3.779 4.400 -0.621 RESID 452 (T): H 7.804 7.804 8.135 -0.331 RESID 453 (L): HA 3.584 3.584 3.840 -0.256 RESID 453 (L): H 7.642 7.642 7.695 -0.053 RESID 454 (E): HA 4.090 4.090 4.686 -0.596 RESID 454 (E): H 6.999 6.999 7.407 -0.408 RESID 455 (S): HA 5.850 5.850 5.130 0.720 RESID 455 (S): H 8.256 8.256 8.760 -0.504 RESID 456 (T): HA 4.683 4.683 4.626 0.057 RESID 456 (T): H 9.210 9.210 8.986 0.224 RESID 457 (F): HA 4.962 4.962 5.208 -0.246 RESID 457 (F): H 8.822 8.822 8.866 -0.044 RESID 458 (E): HA 4.082 4.082 4.379 -0.297 RESID 458 (E): H 8.326 8.326 7.497 0.829 RESID 459 (K): HA 2.640 2.640 3.871 -1.231 RESID 459 (K): H 8.233 8.233 8.344 -0.111 RESID 460 (P): HA 3.704 3.704 4.025 -0.321 RESID 461 (Q): HA 3.545 3.545 4.191 -0.646 RESID 461 (Q): H 8.375 8.375 8.387 -0.012 RESID 462 (E): HA 3.925 3.925 4.278 -0.353 RESID 462 (E): H 8.955 8.955 8.131 0.824 RESID 463 (L): HA 4.181 4.181 4.499 -0.318 RESID 463 (L): H 7.328 7.328 7.708 -0.380 N HA C CA CB H RESID 433 (S): ----- -0.444 ----- ----- ----- -0.336 RESID 434 (E): ----- -0.545 ----- ----- ----- -0.240 RESID 435 (W): ----- -0.035 ----- ----- ----- 0.538 RESID 436 (T): ----- -0.441 ----- ----- ----- 0.124 RESID 437 (E): ----- 0.050 ----- ----- ----- -0.252 RESID 438 (Y): ----- -0.037 ----- ----- ----- 0.173 RESID 439 (K): ----- 0.518 ----- ----- ----- -0.421 RESID 440 (T): ----- -0.023 ----- ----- ----- 0.346 RESID 441 (A): ----- -0.243 ----- ----- ----- 0.327 RESID 442 (D): ----- -0.035 ----- ----- ----- 0.157 RESID 443 (G): ----- ----- ----- ----- ----- -0.408 RESID 444 (K): ----- -0.457 ----- ----- ----- 0.070 RESID 445 (T): ----- -0.213 ----- ----- ----- -0.417 RESID 446 (Y): ----- -0.336 ----- ----- ----- 0.022 RESID 447 (Y): ----- -0.247 ----- ----- ----- -0.394 RESID 448 (Y): ----- 0.714 ----- ----- ----- -0.125 RESID 449 (N): ----- -1.134 ----- ----- ----- 0.413 RESID 450 (N): ----- -0.428 ----- ----- ----- 0.407 RESID 451 (R): ----- 0.118 ----- ----- ----- 0.617 RESID 452 (T): ----- -0.621 ----- ----- ----- -0.331 RESID 453 (L): ----- -0.256 ----- ----- ----- -0.053 RESID 454 (E): ----- -0.596 ----- ----- ----- -0.408 RESID 455 (S): ----- 0.720 ----- ----- ----- -0.504 RESID 456 (T): ----- 0.057 ----- ----- ----- 0.224 RESID 457 (F): ----- -0.246 ----- ----- ----- -0.044 RESID 458 (E): ----- -0.297 ----- ----- ----- 0.829 RESID 459 (K): ----- -1.231 ----- ----- ----- -0.111 RESID 460 (P): ----- -0.321 ----- ----- ----- ----- RESID 461 (Q): ----- -0.646 ----- ----- ----- -0.012 RESID 462 (E): ----- -0.353 ----- ----- ----- 0.824 RESID 463 (L): ----- -0.318 ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 33 Average Difference: 0.231 +/- 0.422 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: 0.375 ppm Count: 31 Average Difference: -0.017 +/- 0.380 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.043 -0.152 RESID 432 (V): H 8.040 8.040 8.177 -0.137 RESID 433 (S): HA 4.294 4.294 4.696 -0.402 RESID 433 (S): H 8.236 8.236 7.927 0.309 RESID 434 (E): HA 3.993 3.993 3.924 0.069 RESID 434 (E): H 8.633 8.633 8.751 -0.118 RESID 435 (W): HA 5.152 5.152 4.970 0.182 RESID 435 (W): H 8.034 8.034 7.544 0.490 RESID 436 (T): HA 4.337 4.337 4.580 -0.243 RESID 436 (T): H 9.290 9.290 8.603 0.687 RESID 437 (E): HA 4.255 4.255 3.813 0.442 RESID 437 (E): H 8.324 8.324 8.643 -0.319 RESID 438 (Y): HA 4.387 4.387 4.359 0.028 RESID 438 (Y): H 8.401 8.401 7.998 0.403 RESID 439 (K): HA 5.272 5.272 5.215 0.057 RESID 439 (K): H 8.016 8.016 8.342 -0.326 RESID 440 (T): HA 4.599 4.599 4.616 -0.017 RESID 440 (T): H 9.155 9.155 8.844 0.311 RESID 441 (A): HA 3.969 3.969 4.262 -0.293 RESID 441 (A): H 9.058 9.058 8.700 0.358 RESID 442 (D): HA 4.459 4.459 4.575 -0.116 RESID 442 (D): H 7.837 7.837 7.696 0.141 RESID 443 (G): H 7.781 7.781 7.803 -0.022 RESID 444 (K): HA 4.331 4.331 4.964 -0.633 RESID 444 (K): H 7.768 7.768 7.725 0.043 RESID 445 (T): HA 4.672 4.672 5.042 -0.370 RESID 445 (T): H 8.598 8.598 9.075 -0.477 RESID 446 (Y): HA 4.447 4.447 5.041 -0.594 RESID 446 (Y): H 8.625 8.625 8.605 0.020 RESID 447 (Y): HA 4.951 4.951 5.516 -0.565 RESID 447 (Y): H 8.870 8.870 9.403 -0.533 RESID 448 (Y): HA 5.486 5.486 5.154 0.332 RESID 448 (Y): H 9.244 9.244 8.908 0.336 RESID 449 (N): HA 4.119 4.119 5.125 -1.006 RESID 449 (N): H 8.120 8.120 8.057 0.063 RESID 450 (N): HA 3.948 3.948 4.402 -0.454 RESID 450 (N): H 8.320 8.320 8.405 -0.085 RESID 451 (R): HA 4.092 4.092 4.064 0.028 RESID 451 (R): H 8.385 8.385 7.964 0.421 RESID 452 (T): HA 3.779 3.779 4.389 -0.610 RESID 452 (T): H 7.804 7.804 8.754 -0.950 RESID 453 (L): HA 3.584 3.584 3.860 -0.276 RESID 453 (L): H 7.642 7.642 8.020 -0.378 RESID 454 (E): HA 4.090 4.090 4.659 -0.569 RESID 454 (E): H 6.999 6.999 7.798 -0.799 RESID 455 (S): HA 5.850 5.850 5.307 0.543 RESID 455 (S): H 8.256 8.256 8.808 -0.552 RESID 456 (T): HA 4.683 4.683 4.716 -0.033 RESID 456 (T): H 9.210 9.210 8.697 0.513 RESID 457 (F): HA 4.962 4.962 5.080 -0.118 RESID 457 (F): H 8.822 8.822 9.092 -0.270 RESID 458 (E): HA 4.082 4.082 4.355 -0.273 RESID 458 (E): H 8.326 8.326 7.513 0.813 RESID 459 (K): HA 2.640 2.640 3.885 -1.245 RESID 459 (K): H 8.233 8.233 8.405 -0.172 RESID 460 (P): HA 3.704 3.704 4.249 -0.545 RESID 461 (Q): HA 3.545 3.545 3.965 -0.420 RESID 461 (Q): H 8.375 8.375 8.593 -0.218 RESID 462 (E): HA 3.925 3.925 4.255 -0.330 RESID 462 (E): H 8.955 8.955 8.090 0.865 RESID 463 (L): HA 4.181 4.181 4.587 -0.406 RESID 463 (L): H 7.328 7.328 7.173 0.155 N HA C CA CB H RESID 433 (S): ----- -0.402 ----- ----- ----- 0.309 RESID 434 (E): ----- 0.069 ----- ----- ----- -0.118 RESID 435 (W): ----- 0.182 ----- ----- ----- 0.490 RESID 436 (T): ----- -0.243 ----- ----- ----- 0.687 RESID 437 (E): ----- 0.442 ----- ----- ----- -0.319 RESID 438 (Y): ----- 0.028 ----- ----- ----- 0.403 RESID 439 (K): ----- 0.057 ----- ----- ----- -0.326 RESID 440 (T): ----- -0.017 ----- ----- ----- 0.311 RESID 441 (A): ----- -0.293 ----- ----- ----- 0.358 RESID 442 (D): ----- -0.116 ----- ----- ----- 0.141 RESID 443 (G): ----- ----- ----- ----- ----- -0.022 RESID 444 (K): ----- -0.633 ----- ----- ----- 0.043 RESID 445 (T): ----- -0.370 ----- ----- ----- -0.477 RESID 446 (Y): ----- -0.594 ----- ----- ----- 0.020 RESID 447 (Y): ----- -0.565 ----- ----- ----- -0.533 RESID 448 (Y): ----- 0.332 ----- ----- ----- 0.336 RESID 449 (N): ----- -1.006 ----- ----- ----- 0.063 RESID 450 (N): ----- -0.454 ----- ----- ----- -0.085 RESID 451 (R): ----- 0.028 ----- ----- ----- 0.421 RESID 452 (T): ----- -0.610 ----- ----- ----- -0.950 RESID 453 (L): ----- -0.276 ----- ----- ----- -0.378 RESID 454 (E): ----- -0.569 ----- ----- ----- -0.799 RESID 455 (S): ----- 0.543 ----- ----- ----- -0.552 RESID 456 (T): ----- -0.033 ----- ----- ----- 0.513 RESID 457 (F): ----- -0.118 ----- ----- ----- -0.270 RESID 458 (E): ----- -0.273 ----- ----- ----- 0.813 RESID 459 (K): ----- -1.245 ----- ----- ----- -0.172 RESID 460 (P): ----- -0.545 ----- ----- ----- ----- RESID 461 (Q): ----- -0.420 ----- ----- ----- -0.218 RESID 462 (E): ----- -0.330 ----- ----- ----- 0.865 RESID 463 (L): ----- -0.406 ----- ----- ----- 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: 0.452 ppm Count: 33 Average Difference: 0.237 +/- 0.391 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: 31 Average Difference: -0.019 +/- 0.451 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.343 -0.452 RESID 432 (V): H 8.040 8.040 8.307 -0.267 RESID 433 (S): HA 4.294 4.294 4.748 -0.454 RESID 433 (S): H 8.236 8.236 8.512 -0.276 RESID 434 (E): HA 3.993 3.993 4.073 -0.080 RESID 434 (E): H 8.633 8.633 8.838 -0.205 RESID 435 (W): HA 5.152 5.152 4.918 0.234 RESID 435 (W): H 8.034 8.034 7.582 0.452 RESID 436 (T): HA 4.337 4.337 4.624 -0.287 RESID 436 (T): H 9.290 9.290 8.589 0.701 RESID 437 (E): HA 4.255 4.255 3.861 0.394 RESID 437 (E): H 8.324 8.324 8.511 -0.187 RESID 438 (Y): HA 4.387 4.387 4.428 -0.041 RESID 438 (Y): H 8.401 8.401 8.394 0.007 RESID 439 (K): HA 5.272 5.272 5.032 0.240 RESID 439 (K): H 8.016 8.016 8.392 -0.376 RESID 440 (T): HA 4.599 4.599 4.583 0.016 RESID 440 (T): H 9.155 9.155 8.609 0.546 RESID 441 (A): HA 3.969 3.969 4.221 -0.252 RESID 441 (A): H 9.058 9.058 8.725 0.333 RESID 442 (D): HA 4.459 4.459 4.502 -0.043 RESID 442 (D): H 7.837 7.837 7.689 0.148 RESID 443 (G): H 7.781 7.781 8.013 -0.232 RESID 444 (K): HA 4.331 4.331 4.830 -0.499 RESID 444 (K): H 7.768 7.768 7.648 0.120 RESID 445 (T): HA 4.672 4.672 4.906 -0.234 RESID 445 (T): H 8.598 8.598 8.697 -0.100 RESID 446 (Y): HA 4.447 4.447 5.071 -0.624 RESID 446 (Y): H 8.625 8.625 8.111 0.514 RESID 447 (Y): HA 4.951 4.951 5.216 -0.265 RESID 447 (Y): H 8.870 8.870 9.360 -0.490 RESID 448 (Y): HA 5.486 5.486 4.824 0.662 RESID 448 (Y): H 9.244 9.244 9.418 -0.174 RESID 449 (N): HA 4.119 4.119 5.221 -1.102 RESID 449 (N): H 8.120 8.120 7.704 0.416 RESID 450 (N): HA 3.948 3.948 4.368 -0.420 RESID 450 (N): H 8.320 8.320 8.412 -0.092 RESID 451 (R): HA 4.092 4.092 4.154 -0.062 RESID 451 (R): H 8.385 8.385 7.362 1.023 RESID 452 (T): HA 3.779 3.779 4.355 -0.576 RESID 452 (T): H 7.804 7.804 8.485 -0.681 RESID 453 (L): HA 3.584 3.584 3.918 -0.334 RESID 453 (L): H 7.642 7.642 7.762 -0.120 RESID 454 (E): HA 4.090 4.090 4.723 -0.633 RESID 454 (E): H 6.999 6.999 7.539 -0.540 RESID 455 (S): HA 5.850 5.850 5.248 0.602 RESID 455 (S): H 8.256 8.256 8.698 -0.442 RESID 456 (T): HA 4.683 4.683 4.612 0.071 RESID 456 (T): H 9.210 9.210 8.738 0.472 RESID 457 (F): HA 4.962 4.962 4.939 0.023 RESID 457 (F): H 8.822 8.822 8.962 -0.140 RESID 458 (E): HA 4.082 4.082 4.515 -0.433 RESID 458 (E): H 8.326 8.326 7.742 0.584 RESID 459 (K): HA 2.640 2.640 4.032 -1.392 RESID 459 (K): H 8.233 8.233 8.500 -0.267 RESID 460 (P): HA 3.704 3.704 4.340 -0.636 RESID 461 (Q): HA 3.545 3.545 3.901 -0.356 RESID 461 (Q): H 8.375 8.375 8.477 -0.102 RESID 462 (E): HA 3.925 3.925 4.253 -0.328 RESID 462 (E): H 8.955 8.955 7.892 1.063 RESID 463 (L): HA 4.181 4.181 4.656 -0.475 RESID 463 (L): H 7.328 7.328 7.202 0.126 N HA C CA CB H RESID 433 (S): ----- -0.454 ----- ----- ----- -0.276 RESID 434 (E): ----- -0.080 ----- ----- ----- -0.205 RESID 435 (W): ----- 0.234 ----- ----- ----- 0.452 RESID 436 (T): ----- -0.287 ----- ----- ----- 0.701 RESID 437 (E): ----- 0.394 ----- ----- ----- -0.187 RESID 438 (Y): ----- -0.041 ----- ----- ----- 0.007 RESID 439 (K): ----- 0.240 ----- ----- ----- -0.376 RESID 440 (T): ----- 0.016 ----- ----- ----- 0.546 RESID 441 (A): ----- -0.252 ----- ----- ----- 0.333 RESID 442 (D): ----- -0.043 ----- ----- ----- 0.148 RESID 443 (G): ----- ----- ----- ----- ----- -0.232 RESID 444 (K): ----- -0.499 ----- ----- ----- 0.120 RESID 445 (T): ----- -0.234 ----- ----- ----- -0.100 RESID 446 (Y): ----- -0.624 ----- ----- ----- 0.514 RESID 447 (Y): ----- -0.265 ----- ----- ----- -0.490 RESID 448 (Y): ----- 0.662 ----- ----- ----- -0.174 RESID 449 (N): ----- -1.102 ----- ----- ----- 0.416 RESID 450 (N): ----- -0.420 ----- ----- ----- -0.092 RESID 451 (R): ----- -0.062 ----- ----- ----- 1.023 RESID 452 (T): ----- -0.576 ----- ----- ----- -0.681 RESID 453 (L): ----- -0.334 ----- ----- ----- -0.120 RESID 454 (E): ----- -0.633 ----- ----- ----- -0.540 RESID 455 (S): ----- 0.602 ----- ----- ----- -0.442 RESID 456 (T): ----- 0.071 ----- ----- ----- 0.472 RESID 457 (F): ----- 0.023 ----- ----- ----- -0.140 RESID 458 (E): ----- -0.433 ----- ----- ----- 0.584 RESID 459 (K): ----- -1.392 ----- ----- ----- -0.267 RESID 460 (P): ----- -0.636 ----- ----- ----- ----- RESID 461 (Q): ----- -0.356 ----- ----- ----- -0.102 RESID 462 (E): ----- -0.328 ----- ----- ----- 1.063 RESID 463 (L): ----- -0.475 ----- ----- ----- 0.126 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 33 Average Difference: 0.228 +/- 0.436 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: 31 Average Difference: -0.059 +/- 0.447 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.410 -0.519 RESID 432 (V): H 8.040 8.040 8.737 -0.697 RESID 433 (S): HA 4.294 4.294 4.626 -0.332 RESID 433 (S): H 8.236 8.236 7.957 0.279 RESID 434 (E): HA 3.993 3.993 4.252 -0.259 RESID 434 (E): H 8.633 8.633 8.338 0.295 RESID 435 (W): HA 5.152 5.152 4.939 0.213 RESID 435 (W): H 8.034 8.034 7.559 0.475 RESID 436 (T): HA 4.337 4.337 4.723 -0.386 RESID 436 (T): H 9.290 9.290 8.857 0.433 RESID 437 (E): HA 4.255 4.255 3.978 0.277 RESID 437 (E): H 8.324 8.324 8.730 -0.406 RESID 438 (Y): HA 4.387 4.387 4.312 0.075 RESID 438 (Y): H 8.401 8.401 8.071 0.330 RESID 439 (K): HA 5.272 5.272 4.466 0.806 RESID 439 (K): H 8.016 8.016 8.540 -0.524 RESID 440 (T): HA 4.599 4.599 4.586 0.013 RESID 440 (T): H 9.155 9.155 8.335 0.820 RESID 441 (A): HA 3.969 3.969 4.305 -0.336 RESID 441 (A): H 9.058 9.058 8.732 0.326 RESID 442 (D): HA 4.459 4.459 4.582 -0.123 RESID 442 (D): H 7.837 7.837 7.809 0.028 RESID 443 (G): H 7.781 7.781 7.900 -0.119 RESID 444 (K): HA 4.331 4.331 4.888 -0.557 RESID 444 (K): H 7.768 7.768 7.692 0.076 RESID 445 (T): HA 4.672 4.672 5.086 -0.414 RESID 445 (T): H 8.598 8.598 8.741 -0.143 RESID 446 (Y): HA 4.447 4.447 4.817 -0.370 RESID 446 (Y): H 8.625 8.625 8.578 0.047 RESID 447 (Y): HA 4.951 4.951 5.353 -0.402 RESID 447 (Y): H 8.870 8.870 9.294 -0.424 RESID 448 (Y): HA 5.486 5.486 4.831 0.655 RESID 448 (Y): H 9.244 9.244 9.076 0.168 RESID 449 (N): HA 4.119 4.119 4.931 -0.812 RESID 449 (N): H 8.120 8.120 7.821 0.299 RESID 450 (N): HA 3.948 3.948 4.398 -0.450 RESID 450 (N): H 8.320 8.320 8.531 -0.211 RESID 451 (R): HA 4.092 4.092 4.119 -0.027 RESID 451 (R): H 8.385 8.385 7.694 0.691 RESID 452 (T): HA 3.779 3.779 4.374 -0.595 RESID 452 (T): H 7.804 7.804 8.368 -0.564 RESID 453 (L): HA 3.584 3.584 3.908 -0.324 RESID 453 (L): H 7.642 7.642 7.654 -0.012 RESID 454 (E): HA 4.090 4.090 4.800 -0.710 RESID 454 (E): H 6.999 6.999 7.498 -0.499 RESID 455 (S): HA 5.850 5.850 5.340 0.510 RESID 455 (S): H 8.256 8.256 8.714 -0.458 RESID 456 (T): HA 4.683 4.683 4.696 -0.013 RESID 456 (T): H 9.210 9.210 8.776 0.434 RESID 457 (F): HA 4.962 4.962 5.365 -0.403 RESID 457 (F): H 8.822 8.822 9.132 -0.310 RESID 458 (E): HA 4.082 4.082 4.409 -0.327 RESID 458 (E): H 8.326 8.326 7.585 0.741 RESID 459 (K): HA 2.640 2.640 3.662 -1.022 RESID 459 (K): H 8.233 8.233 8.296 -0.063 RESID 460 (P): HA 3.704 3.704 3.947 -0.243 RESID 461 (Q): HA 3.545 3.545 4.010 -0.465 RESID 461 (Q): H 8.375 8.375 8.515 -0.140 RESID 462 (E): HA 3.925 3.925 4.318 -0.393 RESID 462 (E): H 8.955 8.955 8.424 0.531 RESID 463 (L): HA 4.181 4.181 4.393 -0.212 RESID 463 (L): H 7.328 7.328 7.070 0.258 N HA C CA CB H RESID 433 (S): ----- -0.332 ----- ----- ----- 0.279 RESID 434 (E): ----- -0.259 ----- ----- ----- 0.295 RESID 435 (W): ----- 0.213 ----- ----- ----- 0.475 RESID 436 (T): ----- -0.386 ----- ----- ----- 0.433 RESID 437 (E): ----- 0.277 ----- ----- ----- -0.406 RESID 438 (Y): ----- 0.075 ----- ----- ----- 0.330 RESID 439 (K): ----- 0.806 ----- ----- ----- -0.524 RESID 440 (T): ----- 0.013 ----- ----- ----- 0.820 RESID 441 (A): ----- -0.336 ----- ----- ----- 0.326 RESID 442 (D): ----- -0.123 ----- ----- ----- 0.028 RESID 443 (G): ----- ----- ----- ----- ----- -0.119 RESID 444 (K): ----- -0.557 ----- ----- ----- 0.076 RESID 445 (T): ----- -0.414 ----- ----- ----- -0.143 RESID 446 (Y): ----- -0.370 ----- ----- ----- 0.047 RESID 447 (Y): ----- -0.402 ----- ----- ----- -0.424 RESID 448 (Y): ----- 0.655 ----- ----- ----- 0.168 RESID 449 (N): ----- -0.812 ----- ----- ----- 0.299 RESID 450 (N): ----- -0.450 ----- ----- ----- -0.211 RESID 451 (R): ----- -0.027 ----- ----- ----- 0.691 RESID 452 (T): ----- -0.595 ----- ----- ----- -0.564 RESID 453 (L): ----- -0.324 ----- ----- ----- -0.012 RESID 454 (E): ----- -0.710 ----- ----- ----- -0.499 RESID 455 (S): ----- 0.510 ----- ----- ----- -0.458 RESID 456 (T): ----- -0.013 ----- ----- ----- 0.434 RESID 457 (F): ----- -0.403 ----- ----- ----- -0.310 RESID 458 (E): ----- -0.327 ----- ----- ----- 0.741 RESID 459 (K): ----- -1.022 ----- ----- ----- -0.063 RESID 460 (P): ----- -0.243 ----- ----- ----- ----- RESID 461 (Q): ----- -0.465 ----- ----- ----- -0.140 RESID 462 (E): ----- -0.393 ----- ----- ----- 0.531 RESID 463 (L): ----- -0.212 ----- ----- ----- 0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 33 Average Difference: 0.212 +/- 0.405 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: 31 Average Difference: -0.054 +/- 0.414 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.269 -0.378 RESID 432 (V): H 8.040 8.040 8.058 -0.018 RESID 433 (S): HA 4.294 4.294 4.688 -0.394 RESID 433 (S): H 8.236 8.236 8.607 -0.371 RESID 434 (E): HA 3.993 3.993 4.413 -0.420 RESID 434 (E): H 8.633 8.633 8.527 0.106 RESID 435 (W): HA 5.152 5.152 4.834 0.318 RESID 435 (W): H 8.034 8.034 7.346 0.688 RESID 436 (T): HA 4.337 4.337 4.555 -0.218 RESID 436 (T): H 9.290 9.290 8.489 0.801 RESID 437 (E): HA 4.255 4.255 3.885 0.370 RESID 437 (E): H 8.324 8.324 8.414 -0.090 RESID 438 (Y): HA 4.387 4.387 4.469 -0.082 RESID 438 (Y): H 8.401 8.401 8.683 -0.282 RESID 439 (K): HA 5.272 5.272 4.948 0.324 RESID 439 (K): H 8.016 8.016 8.383 -0.367 RESID 440 (T): HA 4.599 4.599 4.578 0.021 RESID 440 (T): H 9.155 9.155 8.657 0.498 RESID 441 (A): HA 3.969 3.969 4.240 -0.271 RESID 441 (A): H 9.058 9.058 8.709 0.349 RESID 442 (D): HA 4.459 4.459 4.540 -0.081 RESID 442 (D): H 7.837 7.837 7.673 0.164 RESID 443 (G): H 7.781 7.781 8.138 -0.357 RESID 444 (K): HA 4.331 4.331 4.826 -0.495 RESID 444 (K): H 7.768 7.768 7.686 0.082 RESID 445 (T): HA 4.672 4.672 5.112 -0.440 RESID 445 (T): H 8.598 8.598 8.718 -0.120 RESID 446 (Y): HA 4.447 4.447 5.061 -0.614 RESID 446 (Y): H 8.625 8.625 8.896 -0.271 RESID 447 (Y): HA 4.951 4.951 5.259 -0.308 RESID 447 (Y): H 8.870 8.870 9.345 -0.475 RESID 448 (Y): HA 5.486 5.486 5.137 0.349 RESID 448 (Y): H 9.244 9.244 9.373 -0.129 RESID 449 (N): HA 4.119 4.119 5.271 -1.152 RESID 449 (N): H 8.120 8.120 8.241 -0.121 RESID 450 (N): HA 3.948 3.948 4.294 -0.346 RESID 450 (N): H 8.320 8.320 8.258 0.062 RESID 451 (R): HA 4.092 4.092 4.001 0.091 RESID 451 (R): H 8.385 8.385 7.820 0.565 RESID 452 (T): HA 3.779 3.779 4.387 -0.608 RESID 452 (T): H 7.804 7.804 7.855 -0.051 RESID 453 (L): HA 3.584 3.584 3.916 -0.332 RESID 453 (L): H 7.642 7.642 7.688 -0.046 RESID 454 (E): HA 4.090 4.090 4.774 -0.684 RESID 454 (E): H 6.999 6.999 7.580 -0.581 RESID 455 (S): HA 5.850 5.850 5.259 0.591 RESID 455 (S): H 8.256 8.256 8.791 -0.535 RESID 456 (T): HA 4.683 4.683 4.745 -0.062 RESID 456 (T): H 9.210 9.210 8.863 0.347 RESID 457 (F): HA 4.962 4.962 5.092 -0.130 RESID 457 (F): H 8.822 8.822 9.389 -0.567 RESID 458 (E): HA 4.082 4.082 4.504 -0.422 RESID 458 (E): H 8.326 8.326 7.791 0.535 RESID 459 (K): HA 2.640 2.640 3.845 -1.205 RESID 459 (K): H 8.233 8.233 8.563 -0.330 RESID 460 (P): HA 3.704 3.704 4.164 -0.460 RESID 461 (Q): HA 3.545 3.545 3.992 -0.447 RESID 461 (Q): H 8.375 8.375 8.497 -0.122 RESID 462 (E): HA 3.925 3.925 4.249 -0.324 RESID 462 (E): H 8.955 8.955 8.044 0.911 RESID 463 (L): HA 4.181 4.181 4.447 -0.266 RESID 463 (L): H 7.328 7.328 7.229 0.099 N HA C CA CB H RESID 433 (S): ----- -0.394 ----- ----- ----- -0.371 RESID 434 (E): ----- -0.420 ----- ----- ----- 0.106 RESID 435 (W): ----- 0.318 ----- ----- ----- 0.688 RESID 436 (T): ----- -0.218 ----- ----- ----- 0.801 RESID 437 (E): ----- 0.370 ----- ----- ----- -0.090 RESID 438 (Y): ----- -0.082 ----- ----- ----- -0.282 RESID 439 (K): ----- 0.324 ----- ----- ----- -0.367 RESID 440 (T): ----- 0.021 ----- ----- ----- 0.498 RESID 441 (A): ----- -0.271 ----- ----- ----- 0.349 RESID 442 (D): ----- -0.081 ----- ----- ----- 0.164 RESID 443 (G): ----- ----- ----- ----- ----- -0.357 RESID 444 (K): ----- -0.495 ----- ----- ----- 0.082 RESID 445 (T): ----- -0.440 ----- ----- ----- -0.120 RESID 446 (Y): ----- -0.614 ----- ----- ----- -0.271 RESID 447 (Y): ----- -0.308 ----- ----- ----- -0.475 RESID 448 (Y): ----- 0.349 ----- ----- ----- -0.129 RESID 449 (N): ----- -1.152 ----- ----- ----- -0.121 RESID 450 (N): ----- -0.346 ----- ----- ----- 0.062 RESID 451 (R): ----- 0.091 ----- ----- ----- 0.565 RESID 452 (T): ----- -0.608 ----- ----- ----- -0.051 RESID 453 (L): ----- -0.332 ----- ----- ----- -0.046 RESID 454 (E): ----- -0.684 ----- ----- ----- -0.581 RESID 455 (S): ----- 0.591 ----- ----- ----- -0.535 RESID 456 (T): ----- -0.062 ----- ----- ----- 0.347 RESID 457 (F): ----- -0.130 ----- ----- ----- -0.567 RESID 458 (E): ----- -0.422 ----- ----- ----- 0.535 RESID 459 (K): ----- -1.205 ----- ----- ----- -0.330 RESID 460 (P): ----- -0.460 ----- ----- ----- ----- RESID 461 (Q): ----- -0.447 ----- ----- ----- -0.122 RESID 462 (E): ----- -0.324 ----- ----- ----- 0.911 RESID 463 (L): ----- -0.266 ----- ----- ----- 0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 33 Average Difference: 0.237 +/- 0.407 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: 0.402 ppm Count: 31 Average Difference: -0.012 +/- 0.408 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.020 -0.129 RESID 432 (V): H 8.040 8.040 8.372 -0.332 RESID 433 (S): HA 4.294 4.294 4.440 -0.146 RESID 433 (S): H 8.236 8.236 8.009 0.227 RESID 434 (E): HA 3.993 3.993 4.066 -0.073 RESID 434 (E): H 8.633 8.633 8.829 -0.196 RESID 435 (W): HA 5.152 5.152 4.957 0.195 RESID 435 (W): H 8.034 8.034 7.694 0.340 RESID 436 (T): HA 4.337 4.337 4.672 -0.335 RESID 436 (T): H 9.290 9.290 8.197 1.093 RESID 437 (E): HA 4.255 4.255 4.194 0.061 RESID 437 (E): H 8.324 8.324 8.602 -0.278 RESID 438 (Y): HA 4.387 4.387 4.452 -0.065 RESID 438 (Y): H 8.401 8.401 8.595 -0.194 RESID 439 (K): HA 5.272 5.272 4.906 0.366 RESID 439 (K): H 8.016 8.016 8.300 -0.284 RESID 440 (T): HA 4.599 4.599 4.591 0.008 RESID 440 (T): H 9.155 9.155 8.617 0.538 RESID 441 (A): HA 3.969 3.969 4.243 -0.274 RESID 441 (A): H 9.058 9.058 8.729 0.329 RESID 442 (D): HA 4.459 4.459 4.511 -0.052 RESID 442 (D): H 7.837 7.837 7.710 0.127 RESID 443 (G): H 7.781 7.781 8.041 -0.260 RESID 444 (K): HA 4.331 4.331 4.812 -0.481 RESID 444 (K): H 7.768 7.768 7.692 0.076 RESID 445 (T): HA 4.672 4.672 4.653 0.019 RESID 445 (T): H 8.598 8.598 9.024 -0.426 RESID 446 (Y): HA 4.447 4.447 5.076 -0.629 RESID 446 (Y): H 8.625 8.625 8.131 0.494 RESID 447 (Y): HA 4.951 4.951 5.273 -0.322 RESID 447 (Y): H 8.870 8.870 9.471 -0.601 RESID 448 (Y): HA 5.486 5.486 4.735 0.751 RESID 448 (Y): H 9.244 9.244 9.339 -0.095 RESID 449 (N): HA 4.119 4.119 5.018 -0.899 RESID 449 (N): H 8.120 8.120 7.785 0.335 RESID 450 (N): HA 3.948 3.948 4.268 -0.320 RESID 450 (N): H 8.320 8.320 8.396 -0.076 RESID 451 (R): HA 4.092 4.092 3.999 0.093 RESID 451 (R): H 8.385 8.385 7.930 0.455 RESID 452 (T): HA 3.779 3.779 4.430 -0.651 RESID 452 (T): H 7.804 7.804 7.699 0.105 RESID 453 (L): HA 3.584 3.584 3.938 -0.354 RESID 453 (L): H 7.642 7.642 7.775 -0.133 RESID 454 (E): HA 4.090 4.090 4.755 -0.665 RESID 454 (E): H 6.999 6.999 7.582 -0.583 RESID 455 (S): HA 5.850 5.850 5.541 0.309 RESID 455 (S): H 8.256 8.256 8.607 -0.351 RESID 456 (T): HA 4.683 4.683 4.599 0.084 RESID 456 (T): H 9.210 9.210 8.394 0.816 RESID 457 (F): HA 4.962 4.962 5.421 -0.459 RESID 457 (F): H 8.822 8.822 9.056 -0.234 RESID 458 (E): HA 4.082 4.082 4.447 -0.365 RESID 458 (E): H 8.326 8.326 7.880 0.446 RESID 459 (K): HA 2.640 2.640 3.711 -1.071 RESID 459 (K): H 8.233 8.233 8.365 -0.132 RESID 460 (P): HA 3.704 3.704 4.211 -0.507 RESID 461 (Q): HA 3.545 3.545 4.019 -0.474 RESID 461 (Q): H 8.375 8.375 8.443 -0.068 RESID 462 (E): HA 3.925 3.925 4.249 -0.324 RESID 462 (E): H 8.955 8.955 7.928 1.027 RESID 463 (L): HA 4.181 4.181 4.561 -0.380 RESID 463 (L): H 7.328 7.328 7.052 0.276 N HA C CA CB H RESID 433 (S): ----- -0.146 ----- ----- ----- 0.227 RESID 434 (E): ----- -0.073 ----- ----- ----- -0.196 RESID 435 (W): ----- 0.195 ----- ----- ----- 0.340 RESID 436 (T): ----- -0.335 ----- ----- ----- 1.093 RESID 437 (E): ----- 0.061 ----- ----- ----- -0.278 RESID 438 (Y): ----- -0.065 ----- ----- ----- -0.194 RESID 439 (K): ----- 0.366 ----- ----- ----- -0.284 RESID 440 (T): ----- 0.008 ----- ----- ----- 0.538 RESID 441 (A): ----- -0.274 ----- ----- ----- 0.329 RESID 442 (D): ----- -0.052 ----- ----- ----- 0.127 RESID 443 (G): ----- ----- ----- ----- ----- -0.260 RESID 444 (K): ----- -0.481 ----- ----- ----- 0.076 RESID 445 (T): ----- 0.019 ----- ----- ----- -0.426 RESID 446 (Y): ----- -0.629 ----- ----- ----- 0.494 RESID 447 (Y): ----- -0.322 ----- ----- ----- -0.601 RESID 448 (Y): ----- 0.751 ----- ----- ----- -0.095 RESID 449 (N): ----- -0.899 ----- ----- ----- 0.335 RESID 450 (N): ----- -0.320 ----- ----- ----- -0.076 RESID 451 (R): ----- 0.093 ----- ----- ----- 0.455 RESID 452 (T): ----- -0.651 ----- ----- ----- 0.105 RESID 453 (L): ----- -0.354 ----- ----- ----- -0.133 RESID 454 (E): ----- -0.665 ----- ----- ----- -0.583 RESID 455 (S): ----- 0.309 ----- ----- ----- -0.351 RESID 456 (T): ----- 0.084 ----- ----- ----- 0.816 RESID 457 (F): ----- -0.459 ----- ----- ----- -0.234 RESID 458 (E): ----- -0.365 ----- ----- ----- 0.446 RESID 459 (K): ----- -1.071 ----- ----- ----- -0.132 RESID 460 (P): ----- -0.507 ----- ----- ----- ----- RESID 461 (Q): ----- -0.474 ----- ----- ----- -0.068 RESID 462 (E): ----- -0.324 ----- ----- ----- 1.027 RESID 463 (L): ----- -0.380 ----- ----- ----- 0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 33 Average Difference: 0.213 +/- 0.379 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: 0.435 ppm Count: 31 Average Difference: -0.079 +/- 0.435 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.214 -0.323 RESID 432 (V): H 8.040 8.040 8.300 -0.260 RESID 433 (S): HA 4.294 4.294 4.724 -0.430 RESID 433 (S): H 8.236 8.236 8.099 0.137 RESID 434 (E): HA 3.993 3.993 4.196 -0.203 RESID 434 (E): H 8.633 8.633 8.823 -0.190 RESID 435 (W): HA 5.152 5.152 4.941 0.211 RESID 435 (W): H 8.034 8.034 7.399 0.635 RESID 436 (T): HA 4.337 4.337 4.516 -0.179 RESID 436 (T): H 9.290 9.290 8.557 0.733 RESID 437 (E): HA 4.255 4.255 3.496 0.759 RESID 437 (E): H 8.324 8.324 8.692 -0.368 RESID 438 (Y): HA 4.387 4.387 4.384 0.003 RESID 438 (Y): H 8.401 8.401 7.645 0.756 RESID 439 (K): HA 5.272 5.272 5.167 0.105 RESID 439 (K): H 8.016 8.016 8.381 -0.365 RESID 440 (T): HA 4.599 4.599 4.643 -0.044 RESID 440 (T): H 9.155 9.155 8.794 0.361 RESID 441 (A): HA 3.969 3.969 4.286 -0.317 RESID 441 (A): H 9.058 9.058 8.726 0.332 RESID 442 (D): HA 4.459 4.459 4.565 -0.106 RESID 442 (D): H 7.837 7.837 7.847 -0.010 RESID 443 (G): H 7.781 7.781 7.881 -0.100 RESID 444 (K): HA 4.331 4.331 4.892 -0.561 RESID 444 (K): H 7.768 7.768 7.705 0.063 RESID 445 (T): HA 4.672 4.672 5.150 -0.478 RESID 445 (T): H 8.598 8.598 9.014 -0.416 RESID 446 (Y): HA 4.447 4.447 5.119 -0.672 RESID 446 (Y): H 8.625 8.625 8.537 0.088 RESID 447 (Y): HA 4.951 4.951 5.421 -0.470 RESID 447 (Y): H 8.870 8.870 9.390 -0.520 RESID 448 (Y): HA 5.486 5.486 5.072 0.414 RESID 448 (Y): H 9.244 9.244 8.479 0.765 RESID 449 (N): HA 4.119 4.119 5.185 -1.066 RESID 449 (N): H 8.120 8.120 7.904 0.216 RESID 450 (N): HA 3.948 3.948 4.368 -0.420 RESID 450 (N): H 8.320 8.320 8.319 0.001 RESID 451 (R): HA 4.092 4.092 4.036 0.056 RESID 451 (R): H 8.385 8.385 7.777 0.608 RESID 452 (T): HA 3.779 3.779 4.367 -0.588 RESID 452 (T): H 7.804 7.804 8.902 -1.098 RESID 453 (L): HA 3.584 3.584 3.883 -0.299 RESID 453 (L): H 7.642 7.642 7.582 0.060 RESID 454 (E): HA 4.090 4.090 4.703 -0.613 RESID 454 (E): H 6.999 6.999 7.414 -0.415 RESID 455 (S): HA 5.850 5.850 5.040 0.810 RESID 455 (S): H 8.256 8.256 8.862 -0.606 RESID 456 (T): HA 4.683 4.683 4.678 0.005 RESID 456 (T): H 9.210 9.210 8.876 0.334 RESID 457 (F): HA 4.962 4.962 5.148 -0.186 RESID 457 (F): H 8.822 8.822 9.184 -0.362 RESID 458 (E): HA 4.082 4.082 4.536 -0.454 RESID 458 (E): H 8.326 8.326 7.509 0.817 RESID 459 (K): HA 2.640 2.640 3.784 -1.144 RESID 459 (K): H 8.233 8.233 8.353 -0.120 RESID 460 (P): HA 3.704 3.704 4.079 -0.375 RESID 461 (Q): HA 3.545 3.545 3.925 -0.380 RESID 461 (Q): H 8.375 8.375 8.466 -0.091 RESID 462 (E): HA 3.925 3.925 4.220 -0.295 RESID 462 (E): H 8.955 8.955 8.038 0.917 RESID 463 (L): HA 4.181 4.181 4.375 -0.194 RESID 463 (L): H 7.328 7.328 7.003 0.325 N HA C CA CB H RESID 433 (S): ----- -0.430 ----- ----- ----- 0.137 RESID 434 (E): ----- -0.203 ----- ----- ----- -0.190 RESID 435 (W): ----- 0.211 ----- ----- ----- 0.635 RESID 436 (T): ----- -0.179 ----- ----- ----- 0.733 RESID 437 (E): ----- 0.759 ----- ----- ----- -0.368 RESID 438 (Y): ----- 0.003 ----- ----- ----- 0.756 RESID 439 (K): ----- 0.105 ----- ----- ----- -0.365 RESID 440 (T): ----- -0.044 ----- ----- ----- 0.361 RESID 441 (A): ----- -0.317 ----- ----- ----- 0.332 RESID 442 (D): ----- -0.106 ----- ----- ----- -0.010 RESID 443 (G): ----- ----- ----- ----- ----- -0.100 RESID 444 (K): ----- -0.561 ----- ----- ----- 0.063 RESID 445 (T): ----- -0.478 ----- ----- ----- -0.416 RESID 446 (Y): ----- -0.672 ----- ----- ----- 0.088 RESID 447 (Y): ----- -0.470 ----- ----- ----- -0.520 RESID 448 (Y): ----- 0.414 ----- ----- ----- 0.765 RESID 449 (N): ----- -1.066 ----- ----- ----- 0.216 RESID 450 (N): ----- -0.420 ----- ----- ----- 0.001 RESID 451 (R): ----- 0.056 ----- ----- ----- 0.608 RESID 452 (T): ----- -0.588 ----- ----- ----- -1.098 RESID 453 (L): ----- -0.299 ----- ----- ----- 0.060 RESID 454 (E): ----- -0.613 ----- ----- ----- -0.415 RESID 455 (S): ----- 0.810 ----- ----- ----- -0.606 RESID 456 (T): ----- 0.005 ----- ----- ----- 0.334 RESID 457 (F): ----- -0.186 ----- ----- ----- -0.362 RESID 458 (E): ----- -0.454 ----- ----- ----- 0.817 RESID 459 (K): ----- -1.144 ----- ----- ----- -0.120 RESID 460 (P): ----- -0.375 ----- ----- ----- ----- RESID 461 (Q): ----- -0.380 ----- ----- ----- -0.091 RESID 462 (E): ----- -0.295 ----- ----- ----- 0.917 RESID 463 (L): ----- -0.194 ----- ----- ----- 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: 0.474 ppm Count: 33 Average Difference: 0.218 +/- 0.427 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: 0.483 ppm Count: 31 Average Difference: -0.072 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.308 -0.417 RESID 432 (V): H 8.040 8.040 7.877 0.163 RESID 433 (S): HA 4.294 4.294 4.593 -0.299 RESID 433 (S): H 8.236 8.236 8.873 -0.637 RESID 434 (E): HA 3.993 3.993 4.542 -0.549 RESID 434 (E): H 8.633 8.633 8.484 0.149 RESID 435 (W): HA 5.152 5.152 4.804 0.348 RESID 435 (W): H 8.034 8.034 8.728 -0.694 RESID 436 (T): HA 4.337 4.337 4.284 0.053 RESID 436 (T): H 9.290 9.290 8.408 0.882 RESID 437 (E): HA 4.255 4.255 3.880 0.375 RESID 437 (E): H 8.324 8.324 8.588 -0.264 RESID 438 (Y): HA 4.387 4.387 4.379 0.008 RESID 438 (Y): H 8.401 8.401 8.517 -0.116 RESID 439 (K): HA 5.272 5.272 4.667 0.605 RESID 439 (K): H 8.016 8.016 8.397 -0.381 RESID 440 (T): HA 4.599 4.599 4.551 0.048 RESID 440 (T): H 9.155 9.155 8.518 0.637 RESID 441 (A): HA 3.969 3.969 4.267 -0.298 RESID 441 (A): H 9.058 9.058 8.757 0.301 RESID 442 (D): HA 4.459 4.459 4.549 -0.090 RESID 442 (D): H 7.837 7.837 7.678 0.159 RESID 443 (G): H 7.781 7.781 8.042 -0.261 RESID 444 (K): HA 4.331 4.331 4.841 -0.510 RESID 444 (K): H 7.768 7.768 7.689 0.079 RESID 445 (T): HA 4.672 4.672 4.978 -0.306 RESID 445 (T): H 8.598 8.598 8.849 -0.251 RESID 446 (Y): HA 4.447 4.447 5.108 -0.661 RESID 446 (Y): H 8.625 8.625 8.472 0.153 RESID 447 (Y): HA 4.951 4.951 5.188 -0.237 RESID 447 (Y): H 8.870 8.870 9.398 -0.528 RESID 448 (Y): HA 5.486 5.486 5.083 0.403 RESID 448 (Y): H 9.244 9.244 9.295 -0.051 RESID 449 (N): HA 4.119 4.119 4.862 -0.743 RESID 449 (N): H 8.120 8.120 7.695 0.425 RESID 450 (N): HA 3.948 3.948 4.445 -0.497 RESID 450 (N): H 8.320 8.320 8.609 -0.289 RESID 451 (R): HA 4.092 4.092 4.119 -0.027 RESID 451 (R): H 8.385 8.385 7.803 0.582 RESID 452 (T): HA 3.779 3.779 4.345 -0.566 RESID 452 (T): H 7.804 7.804 8.887 -1.083 RESID 453 (L): HA 3.584 3.584 3.828 -0.244 RESID 453 (L): H 7.642 7.642 8.037 -0.395 RESID 454 (E): HA 4.090 4.090 4.791 -0.701 RESID 454 (E): H 6.999 6.999 7.496 -0.497 RESID 455 (S): HA 5.850 5.850 5.159 0.691 RESID 455 (S): H 8.256 8.256 8.740 -0.484 RESID 456 (T): HA 4.683 4.683 4.584 0.099 RESID 456 (T): H 9.210 9.210 8.384 0.826 RESID 457 (F): HA 4.962 4.962 5.207 -0.245 RESID 457 (F): H 8.822 8.822 9.019 -0.197 RESID 458 (E): HA 4.082 4.082 4.468 -0.386 RESID 458 (E): H 8.326 8.326 7.427 0.899 RESID 459 (K): HA 2.640 2.640 3.879 -1.239 RESID 459 (K): H 8.233 8.233 8.380 -0.147 RESID 460 (P): HA 3.704 3.704 3.791 -0.087 RESID 461 (Q): HA 3.545 3.545 4.083 -0.538 RESID 461 (Q): H 8.375 8.375 8.270 0.105 RESID 462 (E): HA 3.925 3.925 4.252 -0.327 RESID 462 (E): H 8.955 8.955 7.948 1.007 RESID 463 (L): HA 4.181 4.181 4.594 -0.413 RESID 463 (L): H 7.328 7.328 7.551 -0.223 N HA C CA CB H RESID 433 (S): ----- -0.299 ----- ----- ----- -0.637 RESID 434 (E): ----- -0.549 ----- ----- ----- 0.149 RESID 435 (W): ----- 0.348 ----- ----- ----- -0.694 RESID 436 (T): ----- 0.053 ----- ----- ----- 0.882 RESID 437 (E): ----- 0.375 ----- ----- ----- -0.264 RESID 438 (Y): ----- 0.008 ----- ----- ----- -0.116 RESID 439 (K): ----- 0.605 ----- ----- ----- -0.381 RESID 440 (T): ----- 0.048 ----- ----- ----- 0.637 RESID 441 (A): ----- -0.298 ----- ----- ----- 0.301 RESID 442 (D): ----- -0.090 ----- ----- ----- 0.159 RESID 443 (G): ----- ----- ----- ----- ----- -0.261 RESID 444 (K): ----- -0.510 ----- ----- ----- 0.079 RESID 445 (T): ----- -0.306 ----- ----- ----- -0.251 RESID 446 (Y): ----- -0.661 ----- ----- ----- 0.153 RESID 447 (Y): ----- -0.237 ----- ----- ----- -0.528 RESID 448 (Y): ----- 0.403 ----- ----- ----- -0.051 RESID 449 (N): ----- -0.743 ----- ----- ----- 0.425 RESID 450 (N): ----- -0.497 ----- ----- ----- -0.289 RESID 451 (R): ----- -0.027 ----- ----- ----- 0.582 RESID 452 (T): ----- -0.566 ----- ----- ----- -1.083 RESID 453 (L): ----- -0.244 ----- ----- ----- -0.395 RESID 454 (E): ----- -0.701 ----- ----- ----- -0.497 RESID 455 (S): ----- 0.691 ----- ----- ----- -0.484 RESID 456 (T): ----- 0.099 ----- ----- ----- 0.826 RESID 457 (F): ----- -0.245 ----- ----- ----- -0.197 RESID 458 (E): ----- -0.386 ----- ----- ----- 0.899 RESID 459 (K): ----- -1.239 ----- ----- ----- -0.147 RESID 460 (P): ----- -0.087 ----- ----- ----- ----- RESID 461 (Q): ----- -0.538 ----- ----- ----- 0.105 RESID 462 (E): ----- -0.327 ----- ----- ----- 1.007 RESID 463 (L): ----- -0.413 ----- ----- ----- -0.223 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 33 Average Difference: 0.203 +/- 0.417 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: 0.506 ppm Count: 31 Average Difference: 0.004 +/- 0.515 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.334 -0.443 RESID 432 (V): H 8.040 8.040 7.862 0.178 RESID 433 (S): HA 4.294 4.294 4.436 -0.142 RESID 433 (S): H 8.236 8.236 8.448 -0.212 RESID 434 (E): HA 3.993 3.993 4.076 -0.083 RESID 434 (E): H 8.633 8.633 8.612 0.021 RESID 435 (W): HA 5.152 5.152 4.962 0.190 RESID 435 (W): H 8.034 8.034 7.358 0.676 RESID 436 (T): HA 4.337 4.337 4.786 -0.449 RESID 436 (T): H 9.290 9.290 8.683 0.607 RESID 437 (E): HA 4.255 4.255 3.996 0.259 RESID 437 (E): H 8.324 8.324 8.675 -0.351 RESID 438 (Y): HA 4.387 4.387 4.310 0.077 RESID 438 (Y): H 8.401 8.401 7.742 0.659 RESID 439 (K): HA 5.272 5.272 4.570 0.702 RESID 439 (K): H 8.016 8.016 8.236 -0.220 RESID 440 (T): HA 4.599 4.599 4.540 0.059 RESID 440 (T): H 9.155 9.155 8.068 1.087 RESID 441 (A): HA 3.969 3.969 4.290 -0.321 RESID 441 (A): H 9.058 9.058 8.723 0.335 RESID 442 (D): HA 4.459 4.459 4.538 -0.079 RESID 442 (D): H 7.837 7.837 7.854 -0.017 RESID 443 (G): H 7.781 7.781 8.096 -0.315 RESID 444 (K): HA 4.331 4.331 4.822 -0.491 RESID 444 (K): H 7.768 7.768 7.671 0.097 RESID 445 (T): HA 4.672 4.672 5.047 -0.375 RESID 445 (T): H 8.598 8.598 8.779 -0.181 RESID 446 (Y): HA 4.447 4.447 5.227 -0.780 RESID 446 (Y): H 8.625 8.625 8.812 -0.187 RESID 447 (Y): HA 4.951 4.951 5.455 -0.504 RESID 447 (Y): H 8.870 8.870 9.422 -0.552 RESID 448 (Y): HA 5.486 5.486 5.483 0.003 RESID 448 (Y): H 9.244 9.244 8.572 0.672 RESID 449 (N): HA 4.119 4.119 5.433 -1.314 RESID 449 (N): H 8.120 8.120 8.538 -0.418 RESID 450 (N): HA 3.948 3.948 4.380 -0.432 RESID 450 (N): H 8.320 8.320 8.236 0.084 RESID 451 (R): HA 4.092 4.092 3.983 0.109 RESID 451 (R): H 8.385 8.385 7.946 0.439 RESID 452 (T): HA 3.779 3.779 4.327 -0.548 RESID 452 (T): H 7.804 7.804 7.912 -0.108 RESID 453 (L): HA 3.584 3.584 3.790 -0.206 RESID 453 (L): H 7.642 7.642 7.741 -0.099 RESID 454 (E): HA 4.090 4.090 4.716 -0.626 RESID 454 (E): H 6.999 6.999 7.759 -0.760 RESID 455 (S): HA 5.850 5.850 5.266 0.584 RESID 455 (S): H 8.256 8.256 8.783 -0.527 RESID 456 (T): HA 4.683 4.683 4.480 0.203 RESID 456 (T): H 9.210 9.210 8.346 0.864 RESID 457 (F): HA 4.962 4.962 5.434 -0.472 RESID 457 (F): H 8.822 8.822 8.910 -0.088 RESID 458 (E): HA 4.082 4.082 4.566 -0.484 RESID 458 (E): H 8.326 8.326 7.566 0.760 RESID 459 (K): HA 2.640 2.640 3.765 -1.125 RESID 459 (K): H 8.233 8.233 8.346 -0.113 RESID 460 (P): HA 3.704 3.704 4.071 -0.367 RESID 461 (Q): HA 3.545 3.545 3.985 -0.440 RESID 461 (Q): H 8.375 8.375 8.407 -0.032 RESID 462 (E): HA 3.925 3.925 4.252 -0.327 RESID 462 (E): H 8.955 8.955 8.134 0.821 RESID 463 (L): HA 4.181 4.181 4.357 -0.176 RESID 463 (L): H 7.328 7.328 7.039 0.289 N HA C CA CB H RESID 433 (S): ----- -0.142 ----- ----- ----- -0.212 RESID 434 (E): ----- -0.083 ----- ----- ----- 0.021 RESID 435 (W): ----- 0.190 ----- ----- ----- 0.676 RESID 436 (T): ----- -0.449 ----- ----- ----- 0.607 RESID 437 (E): ----- 0.259 ----- ----- ----- -0.351 RESID 438 (Y): ----- 0.077 ----- ----- ----- 0.659 RESID 439 (K): ----- 0.702 ----- ----- ----- -0.220 RESID 440 (T): ----- 0.059 ----- ----- ----- 1.087 RESID 441 (A): ----- -0.321 ----- ----- ----- 0.335 RESID 442 (D): ----- -0.079 ----- ----- ----- -0.017 RESID 443 (G): ----- ----- ----- ----- ----- -0.315 RESID 444 (K): ----- -0.491 ----- ----- ----- 0.097 RESID 445 (T): ----- -0.375 ----- ----- ----- -0.181 RESID 446 (Y): ----- -0.780 ----- ----- ----- -0.187 RESID 447 (Y): ----- -0.504 ----- ----- ----- -0.552 RESID 448 (Y): ----- 0.003 ----- ----- ----- 0.672 RESID 449 (N): ----- -1.314 ----- ----- ----- -0.418 RESID 450 (N): ----- -0.432 ----- ----- ----- 0.084 RESID 451 (R): ----- 0.109 ----- ----- ----- 0.439 RESID 452 (T): ----- -0.548 ----- ----- ----- -0.108 RESID 453 (L): ----- -0.206 ----- ----- ----- -0.099 RESID 454 (E): ----- -0.626 ----- ----- ----- -0.760 RESID 455 (S): ----- 0.584 ----- ----- ----- -0.527 RESID 456 (T): ----- 0.203 ----- ----- ----- 0.864 RESID 457 (F): ----- -0.472 ----- ----- ----- -0.088 RESID 458 (E): ----- -0.484 ----- ----- ----- 0.760 RESID 459 (K): ----- -1.125 ----- ----- ----- -0.113 RESID 460 (P): ----- -0.367 ----- ----- ----- ----- RESID 461 (Q): ----- -0.440 ----- ----- ----- -0.032 RESID 462 (E): ----- -0.327 ----- ----- ----- 0.821 RESID 463 (L): ----- -0.176 ----- ----- ----- 0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 33 Average Difference: 0.237 +/- 0.430 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: 0.478 ppm Count: 31 Average Difference: -0.110 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.160 -0.269 RESID 432 (V): H 8.040 8.040 8.371 -0.331 RESID 433 (S): HA 4.294 4.294 4.551 -0.257 RESID 433 (S): H 8.236 8.236 8.854 -0.618 RESID 434 (E): HA 3.993 3.993 3.917 0.076 RESID 434 (E): H 8.633 8.633 7.549 1.084 RESID 435 (W): HA 5.152 5.152 5.028 0.124 RESID 435 (W): H 8.034 8.034 7.483 0.551 RESID 436 (T): HA 4.337 4.337 4.425 -0.088 RESID 436 (T): H 9.290 9.290 8.924 0.366 RESID 437 (E): HA 4.255 4.255 3.698 0.557 RESID 437 (E): H 8.324 8.324 8.716 -0.392 RESID 438 (Y): HA 4.387 4.387 4.430 -0.043 RESID 438 (Y): H 8.401 8.401 8.220 0.181 RESID 439 (K): HA 5.272 5.272 5.229 0.043 RESID 439 (K): H 8.016 8.016 8.341 -0.325 RESID 440 (T): HA 4.599 4.599 4.552 0.047 RESID 440 (T): H 9.155 9.155 8.539 0.616 RESID 441 (A): HA 3.969 3.969 4.269 -0.300 RESID 441 (A): H 9.058 9.058 8.698 0.360 RESID 442 (D): HA 4.459 4.459 4.591 -0.132 RESID 442 (D): H 7.837 7.837 7.702 0.135 RESID 443 (G): H 7.781 7.781 8.009 -0.228 RESID 444 (K): HA 4.331 4.331 4.820 -0.489 RESID 444 (K): H 7.768 7.768 7.685 0.083 RESID 445 (T): HA 4.672 4.672 4.816 -0.144 RESID 445 (T): H 8.598 8.598 9.052 -0.454 RESID 446 (Y): HA 4.447 4.447 4.957 -0.510 RESID 446 (Y): H 8.625 8.625 8.644 -0.019 RESID 447 (Y): HA 4.951 4.951 5.349 -0.398 RESID 447 (Y): H 8.870 8.870 9.303 -0.433 RESID 448 (Y): HA 5.486 5.486 5.114 0.372 RESID 448 (Y): H 9.244 9.244 9.429 -0.185 RESID 449 (N): HA 4.119 4.119 5.056 -0.937 RESID 449 (N): H 8.120 8.120 8.057 0.063 RESID 450 (N): HA 3.948 3.948 4.444 -0.496 RESID 450 (N): H 8.320 8.320 8.525 -0.205 RESID 451 (R): HA 4.092 4.092 4.004 0.088 RESID 451 (R): H 8.385 8.385 7.899 0.486 RESID 452 (T): HA 3.779 3.779 4.336 -0.557 RESID 452 (T): H 7.804 7.804 7.751 0.053 RESID 453 (L): HA 3.584 3.584 3.779 -0.195 RESID 453 (L): H 7.642 7.642 7.823 -0.181 RESID 454 (E): HA 4.090 4.090 4.767 -0.677 RESID 454 (E): H 6.999 6.999 8.013 -1.014 RESID 455 (S): HA 5.850 5.850 5.511 0.339 RESID 455 (S): H 8.256 8.256 8.665 -0.409 RESID 456 (T): HA 4.683 4.683 4.683 0.000 RESID 456 (T): H 9.210 9.210 8.860 0.350 RESID 457 (F): HA 4.962 4.962 5.238 -0.276 RESID 457 (F): H 8.822 8.822 9.067 -0.245 RESID 458 (E): HA 4.082 4.082 4.563 -0.481 RESID 458 (E): H 8.326 8.326 7.461 0.865 RESID 459 (K): HA 2.640 2.640 3.910 -1.270 RESID 459 (K): H 8.233 8.233 8.387 -0.154 RESID 460 (P): HA 3.704 3.704 4.227 -0.523 RESID 461 (Q): HA 3.545 3.545 4.103 -0.558 RESID 461 (Q): H 8.375 8.375 8.509 -0.134 RESID 462 (E): HA 3.925 3.925 4.427 -0.502 RESID 462 (E): H 8.955 8.955 8.298 0.657 RESID 463 (L): HA 4.181 4.181 4.463 -0.282 RESID 463 (L): H 7.328 7.328 7.144 0.184 N HA C CA CB H RESID 433 (S): ----- -0.257 ----- ----- ----- -0.618 RESID 434 (E): ----- 0.076 ----- ----- ----- 1.084 RESID 435 (W): ----- 0.124 ----- ----- ----- 0.551 RESID 436 (T): ----- -0.088 ----- ----- ----- 0.366 RESID 437 (E): ----- 0.557 ----- ----- ----- -0.392 RESID 438 (Y): ----- -0.043 ----- ----- ----- 0.181 RESID 439 (K): ----- 0.043 ----- ----- ----- -0.325 RESID 440 (T): ----- 0.047 ----- ----- ----- 0.616 RESID 441 (A): ----- -0.300 ----- ----- ----- 0.360 RESID 442 (D): ----- -0.132 ----- ----- ----- 0.135 RESID 443 (G): ----- ----- ----- ----- ----- -0.228 RESID 444 (K): ----- -0.489 ----- ----- ----- 0.083 RESID 445 (T): ----- -0.144 ----- ----- ----- -0.454 RESID 446 (Y): ----- -0.510 ----- ----- ----- -0.019 RESID 447 (Y): ----- -0.398 ----- ----- ----- -0.433 RESID 448 (Y): ----- 0.372 ----- ----- ----- -0.185 RESID 449 (N): ----- -0.937 ----- ----- ----- 0.063 RESID 450 (N): ----- -0.496 ----- ----- ----- -0.205 RESID 451 (R): ----- 0.088 ----- ----- ----- 0.486 RESID 452 (T): ----- -0.557 ----- ----- ----- 0.053 RESID 453 (L): ----- -0.195 ----- ----- ----- -0.181 RESID 454 (E): ----- -0.677 ----- ----- ----- -1.014 RESID 455 (S): ----- 0.339 ----- ----- ----- -0.409 RESID 456 (T): ----- 0.000 ----- ----- ----- 0.350 RESID 457 (F): ----- -0.276 ----- ----- ----- -0.245 RESID 458 (E): ----- -0.481 ----- ----- ----- 0.865 RESID 459 (K): ----- -1.270 ----- ----- ----- -0.154 RESID 460 (P): ----- -0.523 ----- ----- ----- ----- RESID 461 (Q): ----- -0.558 ----- ----- ----- -0.134 RESID 462 (E): ----- -0.502 ----- ----- ----- 0.657 RESID 463 (L): ----- -0.282 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 33 Average Difference: 0.233 +/- 0.381 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: 0.453 ppm Count: 31 Average Difference: -0.023 +/- 0.460 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.227 -0.336 RESID 432 (V): H 8.040 8.040 8.357 -0.317 RESID 433 (S): HA 4.294 4.294 4.690 -0.396 RESID 433 (S): H 8.236 8.236 8.567 -0.331 RESID 434 (E): HA 3.993 3.993 3.970 0.023 RESID 434 (E): H 8.633 8.633 8.817 -0.184 RESID 435 (W): HA 5.152 5.152 4.862 0.290 RESID 435 (W): H 8.034 8.034 7.628 0.406 RESID 436 (T): HA 4.337 4.337 4.394 -0.057 RESID 436 (T): H 9.290 9.290 8.814 0.476 RESID 437 (E): HA 4.255 4.255 3.841 0.414 RESID 437 (E): H 8.324 8.324 8.567 -0.243 RESID 438 (Y): HA 4.387 4.387 4.406 -0.019 RESID 438 (Y): H 8.401 8.401 7.614 0.787 RESID 439 (K): HA 5.272 5.272 4.947 0.325 RESID 439 (K): H 8.016 8.016 8.295 -0.279 RESID 440 (T): HA 4.599 4.599 4.633 -0.034 RESID 440 (T): H 9.155 9.155 8.496 0.659 RESID 441 (A): HA 3.969 3.969 4.271 -0.302 RESID 441 (A): H 9.058 9.058 8.690 0.368 RESID 442 (D): HA 4.459 4.459 4.572 -0.113 RESID 442 (D): H 7.837 7.837 7.919 -0.082 RESID 443 (G): H 7.781 7.781 7.864 -0.083 RESID 444 (K): HA 4.331 4.331 4.855 -0.524 RESID 444 (K): H 7.768 7.768 7.700 0.068 RESID 445 (T): HA 4.672 4.672 4.865 -0.193 RESID 445 (T): H 8.598 8.598 8.989 -0.391 RESID 446 (Y): HA 4.447 4.447 4.781 -0.334 RESID 446 (Y): H 8.625 8.625 8.681 -0.056 RESID 447 (Y): HA 4.951 4.951 5.452 -0.501 RESID 447 (Y): H 8.870 8.870 9.210 -0.340 RESID 448 (Y): HA 5.486 5.486 5.355 0.131 RESID 448 (Y): H 9.244 9.244 8.877 0.367 RESID 449 (N): HA 4.119 4.119 4.952 -0.833 RESID 449 (N): H 8.120 8.120 8.454 -0.334 RESID 450 (N): HA 3.948 3.948 4.413 -0.465 RESID 450 (N): H 8.320 8.320 8.379 -0.059 RESID 451 (R): HA 4.092 4.092 3.961 0.131 RESID 451 (R): H 8.385 8.385 7.812 0.573 RESID 452 (T): HA 3.779 3.779 4.316 -0.537 RESID 452 (T): H 7.804 7.804 7.965 -0.161 RESID 453 (L): HA 3.584 3.584 4.025 -0.441 RESID 453 (L): H 7.642 7.642 7.702 -0.060 RESID 454 (E): HA 4.090 4.090 4.841 -0.751 RESID 454 (E): H 6.999 6.999 8.407 -1.408 RESID 455 (S): HA 5.850 5.850 5.184 0.666 RESID 455 (S): H 8.256 8.256 8.723 -0.467 RESID 456 (T): HA 4.683 4.683 4.689 -0.006 RESID 456 (T): H 9.210 9.210 8.654 0.556 RESID 457 (F): HA 4.962 4.962 5.328 -0.366 RESID 457 (F): H 8.822 8.822 9.226 -0.404 RESID 458 (E): HA 4.082 4.082 4.493 -0.411 RESID 458 (E): H 8.326 8.326 7.632 0.694 RESID 459 (K): HA 2.640 2.640 3.706 -1.066 RESID 459 (K): H 8.233 8.233 8.341 -0.108 RESID 460 (P): HA 3.704 3.704 3.969 -0.265 RESID 461 (Q): HA 3.545 3.545 3.999 -0.454 RESID 461 (Q): H 8.375 8.375 8.581 -0.206 RESID 462 (E): HA 3.925 3.925 4.300 -0.375 RESID 462 (E): H 8.955 8.955 8.137 0.818 RESID 463 (L): HA 4.181 4.181 4.305 -0.124 RESID 463 (L): H 7.328 7.328 7.166 0.162 N HA C CA CB H RESID 433 (S): ----- -0.396 ----- ----- ----- -0.331 RESID 434 (E): ----- 0.023 ----- ----- ----- -0.184 RESID 435 (W): ----- 0.290 ----- ----- ----- 0.406 RESID 436 (T): ----- -0.057 ----- ----- ----- 0.476 RESID 437 (E): ----- 0.414 ----- ----- ----- -0.243 RESID 438 (Y): ----- -0.019 ----- ----- ----- 0.787 RESID 439 (K): ----- 0.325 ----- ----- ----- -0.279 RESID 440 (T): ----- -0.034 ----- ----- ----- 0.659 RESID 441 (A): ----- -0.302 ----- ----- ----- 0.368 RESID 442 (D): ----- -0.113 ----- ----- ----- -0.082 RESID 443 (G): ----- ----- ----- ----- ----- -0.083 RESID 444 (K): ----- -0.524 ----- ----- ----- 0.068 RESID 445 (T): ----- -0.193 ----- ----- ----- -0.391 RESID 446 (Y): ----- -0.334 ----- ----- ----- -0.056 RESID 447 (Y): ----- -0.501 ----- ----- ----- -0.340 RESID 448 (Y): ----- 0.131 ----- ----- ----- 0.367 RESID 449 (N): ----- -0.833 ----- ----- ----- -0.334 RESID 450 (N): ----- -0.465 ----- ----- ----- -0.059 RESID 451 (R): ----- 0.131 ----- ----- ----- 0.573 RESID 452 (T): ----- -0.537 ----- ----- ----- -0.161 RESID 453 (L): ----- -0.441 ----- ----- ----- -0.060 RESID 454 (E): ----- -0.751 ----- ----- ----- -1.408 RESID 455 (S): ----- 0.666 ----- ----- ----- -0.467 RESID 456 (T): ----- -0.006 ----- ----- ----- 0.556 RESID 457 (F): ----- -0.366 ----- ----- ----- -0.404 RESID 458 (E): ----- -0.411 ----- ----- ----- 0.694 RESID 459 (K): ----- -1.066 ----- ----- ----- -0.108 RESID 460 (P): ----- -0.265 ----- ----- ----- ----- RESID 461 (Q): ----- -0.454 ----- ----- ----- -0.206 RESID 462 (E): ----- -0.375 ----- ----- ----- 0.818 RESID 463 (L): ----- -0.124 ----- ----- ----- 0.162 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 33 Average Difference: 0.203 +/- 0.377 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: 0.467 ppm Count: 31 Average Difference: -0.014 +/- 0.475 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.015 -0.124 RESID 432 (V): H 8.040 8.040 8.154 -0.114 RESID 433 (S): HA 4.294 4.294 4.473 -0.179 RESID 433 (S): H 8.236 8.236 7.821 0.415 RESID 434 (E): HA 3.993 3.993 4.516 -0.523 RESID 434 (E): H 8.633 8.633 8.321 0.312 RESID 435 (W): HA 5.152 5.152 5.030 0.122 RESID 435 (W): H 8.034 8.034 8.748 -0.714 RESID 436 (T): HA 4.337 4.337 4.322 0.015 RESID 436 (T): H 9.290 9.290 9.053 0.237 RESID 437 (E): HA 4.255 4.255 3.816 0.439 RESID 437 (E): H 8.324 8.324 8.539 -0.215 RESID 438 (Y): HA 4.387 4.387 4.419 -0.032 RESID 438 (Y): H 8.401 8.401 8.405 -0.004 RESID 439 (K): HA 5.272 5.272 4.804 0.468 RESID 439 (K): H 8.016 8.016 8.616 -0.600 RESID 440 (T): HA 4.599 4.599 4.590 0.009 RESID 440 (T): H 9.155 9.155 8.474 0.681 RESID 441 (A): HA 3.969 3.969 4.255 -0.286 RESID 441 (A): H 9.058 9.058 8.756 0.302 RESID 442 (D): HA 4.459 4.459 4.561 -0.102 RESID 442 (D): H 7.837 7.837 7.660 0.177 RESID 443 (G): H 7.781 7.781 8.028 -0.247 RESID 444 (K): HA 4.331 4.331 4.781 -0.450 RESID 444 (K): H 7.768 7.768 7.631 0.137 RESID 445 (T): HA 4.672 4.672 5.169 -0.497 RESID 445 (T): H 8.598 8.598 8.740 -0.142 RESID 446 (Y): HA 4.447 4.447 5.176 -0.729 RESID 446 (Y): H 8.625 8.625 8.908 -0.283 RESID 447 (Y): HA 4.951 4.951 5.384 -0.433 RESID 447 (Y): H 8.870 8.870 9.515 -0.645 RESID 448 (Y): HA 5.486 5.486 5.186 0.300 RESID 448 (Y): H 9.244 9.244 9.267 -0.023 RESID 449 (N): HA 4.119 4.119 4.711 -0.592 RESID 449 (N): H 8.120 8.120 8.226 -0.106 RESID 450 (N): HA 3.948 3.948 4.284 -0.336 RESID 450 (N): H 8.320 8.320 8.421 -0.101 RESID 451 (R): HA 4.092 4.092 3.943 0.149 RESID 451 (R): H 8.385 8.385 7.753 0.632 RESID 452 (T): HA 3.779 3.779 4.351 -0.572 RESID 452 (T): H 7.804 7.804 7.829 -0.025 RESID 453 (L): HA 3.584 3.584 3.887 -0.303 RESID 453 (L): H 7.642 7.642 7.552 0.090 RESID 454 (E): HA 4.090 4.090 4.698 -0.608 RESID 454 (E): H 6.999 6.999 7.556 -0.557 RESID 455 (S): HA 5.850 5.850 5.416 0.434 RESID 455 (S): H 8.256 8.256 8.665 -0.409 RESID 456 (T): HA 4.683 4.683 4.584 0.099 RESID 456 (T): H 9.210 9.210 8.823 0.387 RESID 457 (F): HA 4.962 4.962 5.102 -0.140 RESID 457 (F): H 8.822 8.822 8.866 -0.044 RESID 458 (E): HA 4.082 4.082 4.423 -0.341 RESID 458 (E): H 8.326 8.326 7.513 0.813 RESID 459 (K): HA 2.640 2.640 3.785 -1.145 RESID 459 (K): H 8.233 8.233 8.203 0.030 RESID 460 (P): HA 3.704 3.704 4.059 -0.355 RESID 461 (Q): HA 3.545 3.545 4.070 -0.525 RESID 461 (Q): H 8.375 8.375 8.505 -0.130 RESID 462 (E): HA 3.925 3.925 4.260 -0.335 RESID 462 (E): H 8.955 8.955 8.419 0.536 RESID 463 (L): HA 4.181 4.181 4.477 -0.296 RESID 463 (L): H 7.328 7.328 7.049 0.279 N HA C CA CB H RESID 433 (S): ----- -0.179 ----- ----- ----- 0.415 RESID 434 (E): ----- -0.523 ----- ----- ----- 0.312 RESID 435 (W): ----- 0.122 ----- ----- ----- -0.714 RESID 436 (T): ----- 0.015 ----- ----- ----- 0.237 RESID 437 (E): ----- 0.439 ----- ----- ----- -0.215 RESID 438 (Y): ----- -0.032 ----- ----- ----- -0.004 RESID 439 (K): ----- 0.468 ----- ----- ----- -0.600 RESID 440 (T): ----- 0.009 ----- ----- ----- 0.681 RESID 441 (A): ----- -0.286 ----- ----- ----- 0.302 RESID 442 (D): ----- -0.102 ----- ----- ----- 0.177 RESID 443 (G): ----- ----- ----- ----- ----- -0.247 RESID 444 (K): ----- -0.450 ----- ----- ----- 0.137 RESID 445 (T): ----- -0.497 ----- ----- ----- -0.142 RESID 446 (Y): ----- -0.729 ----- ----- ----- -0.283 RESID 447 (Y): ----- -0.433 ----- ----- ----- -0.645 RESID 448 (Y): ----- 0.300 ----- ----- ----- -0.023 RESID 449 (N): ----- -0.592 ----- ----- ----- -0.106 RESID 450 (N): ----- -0.336 ----- ----- ----- -0.101 RESID 451 (R): ----- 0.149 ----- ----- ----- 0.632 RESID 452 (T): ----- -0.572 ----- ----- ----- -0.025 RESID 453 (L): ----- -0.303 ----- ----- ----- 0.090 RESID 454 (E): ----- -0.608 ----- ----- ----- -0.557 RESID 455 (S): ----- 0.434 ----- ----- ----- -0.409 RESID 456 (T): ----- 0.099 ----- ----- ----- 0.387 RESID 457 (F): ----- -0.140 ----- ----- ----- -0.044 RESID 458 (E): ----- -0.341 ----- ----- ----- 0.813 RESID 459 (K): ----- -1.145 ----- ----- ----- 0.030 RESID 460 (P): ----- -0.355 ----- ----- ----- ----- RESID 461 (Q): ----- -0.525 ----- ----- ----- -0.130 RESID 462 (E): ----- -0.335 ----- ----- ----- 0.536 RESID 463 (L): ----- -0.296 ----- ----- ----- 0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 33 Average Difference: 0.205 +/- 0.370 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: 31 Average Difference: -0.022 +/- 0.389 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.539 -0.648 RESID 432 (V): H 8.040 8.040 8.629 -0.589 RESID 433 (S): HA 4.294 4.294 4.591 -0.297 RESID 433 (S): H 8.236 8.236 8.603 -0.367 RESID 434 (E): HA 3.993 3.993 4.049 -0.056 RESID 434 (E): H 8.633 8.633 8.391 0.242 RESID 435 (W): HA 5.152 5.152 4.874 0.278 RESID 435 (W): H 8.034 8.034 7.256 0.778 RESID 436 (T): HA 4.337 4.337 4.483 -0.146 RESID 436 (T): H 9.290 9.290 8.548 0.742 RESID 437 (E): HA 4.255 4.255 3.772 0.483 RESID 437 (E): H 8.324 8.324 8.594 -0.270 RESID 438 (Y): HA 4.387 4.387 4.415 -0.028 RESID 438 (Y): H 8.401 8.401 7.604 0.797 RESID 439 (K): HA 5.272 5.272 4.650 0.622 RESID 439 (K): H 8.016 8.016 8.529 -0.513 RESID 440 (T): HA 4.599 4.599 4.654 -0.055 RESID 440 (T): H 9.155 9.155 8.480 0.675 RESID 441 (A): HA 3.969 3.969 4.265 -0.296 RESID 441 (A): H 9.058 9.058 8.776 0.282 RESID 442 (D): HA 4.459 4.459 4.517 -0.058 RESID 442 (D): H 7.837 7.837 7.620 0.217 RESID 443 (G): H 7.781 7.781 7.909 -0.128 RESID 444 (K): HA 4.331 4.331 4.850 -0.519 RESID 444 (K): H 7.768 7.768 7.694 0.074 RESID 445 (T): HA 4.672 4.672 5.001 -0.329 RESID 445 (T): H 8.598 8.598 8.750 -0.152 RESID 446 (Y): HA 4.447 4.447 4.996 -0.549 RESID 446 (Y): H 8.625 8.625 9.018 -0.393 RESID 447 (Y): HA 4.951 4.951 5.321 -0.370 RESID 447 (Y): H 8.870 8.870 9.245 -0.375 RESID 448 (Y): HA 5.486 5.486 5.088 0.399 RESID 448 (Y): H 9.244 9.244 8.441 0.803 RESID 449 (N): HA 4.119 4.119 4.885 -0.766 RESID 449 (N): H 8.120 8.120 8.156 -0.036 RESID 450 (N): HA 3.948 3.948 4.423 -0.475 RESID 450 (N): H 8.320 8.320 8.557 -0.237 RESID 451 (R): HA 4.092 4.092 3.989 0.103 RESID 451 (R): H 8.385 8.385 7.583 0.802 RESID 452 (T): HA 3.779 3.779 4.371 -0.592 RESID 452 (T): H 7.804 7.804 8.109 -0.305 RESID 453 (L): HA 3.584 3.584 3.924 -0.340 RESID 453 (L): H 7.642 7.642 7.556 0.086 RESID 454 (E): HA 4.090 4.090 4.772 -0.682 RESID 454 (E): H 6.999 6.999 7.497 -0.498 RESID 455 (S): HA 5.850 5.850 5.361 0.489 RESID 455 (S): H 8.256 8.256 8.683 -0.427 RESID 456 (T): HA 4.683 4.683 4.652 0.031 RESID 456 (T): H 9.210 9.210 8.963 0.247 RESID 457 (F): HA 4.962 4.962 5.183 -0.221 RESID 457 (F): H 8.822 8.822 9.073 -0.251 RESID 458 (E): HA 4.082 4.082 4.565 -0.483 RESID 458 (E): H 8.326 8.326 7.772 0.554 RESID 459 (K): HA 2.640 2.640 3.947 -1.307 RESID 459 (K): H 8.233 8.233 8.495 -0.262 RESID 460 (P): HA 3.704 3.704 4.216 -0.512 RESID 461 (Q): HA 3.545 3.545 3.947 -0.402 RESID 461 (Q): H 8.375 8.375 8.512 -0.137 RESID 462 (E): HA 3.925 3.925 4.302 -0.377 RESID 462 (E): H 8.955 8.955 8.272 0.683 RESID 463 (L): HA 4.181 4.181 4.474 -0.293 RESID 463 (L): H 7.328 7.328 7.235 0.093 N HA C CA CB H RESID 433 (S): ----- -0.297 ----- ----- ----- -0.367 RESID 434 (E): ----- -0.056 ----- ----- ----- 0.242 RESID 435 (W): ----- 0.278 ----- ----- ----- 0.778 RESID 436 (T): ----- -0.146 ----- ----- ----- 0.742 RESID 437 (E): ----- 0.483 ----- ----- ----- -0.270 RESID 438 (Y): ----- -0.028 ----- ----- ----- 0.797 RESID 439 (K): ----- 0.622 ----- ----- ----- -0.513 RESID 440 (T): ----- -0.055 ----- ----- ----- 0.675 RESID 441 (A): ----- -0.296 ----- ----- ----- 0.282 RESID 442 (D): ----- -0.058 ----- ----- ----- 0.217 RESID 443 (G): ----- ----- ----- ----- ----- -0.128 RESID 444 (K): ----- -0.519 ----- ----- ----- 0.074 RESID 445 (T): ----- -0.329 ----- ----- ----- -0.152 RESID 446 (Y): ----- -0.549 ----- ----- ----- -0.393 RESID 447 (Y): ----- -0.370 ----- ----- ----- -0.375 RESID 448 (Y): ----- 0.399 ----- ----- ----- 0.803 RESID 449 (N): ----- -0.766 ----- ----- ----- -0.036 RESID 450 (N): ----- -0.475 ----- ----- ----- -0.237 RESID 451 (R): ----- 0.103 ----- ----- ----- 0.802 RESID 452 (T): ----- -0.592 ----- ----- ----- -0.305 RESID 453 (L): ----- -0.340 ----- ----- ----- 0.086 RESID 454 (E): ----- -0.682 ----- ----- ----- -0.498 RESID 455 (S): ----- 0.489 ----- ----- ----- -0.427 RESID 456 (T): ----- 0.031 ----- ----- ----- 0.247 RESID 457 (F): ----- -0.221 ----- ----- ----- -0.251 RESID 458 (E): ----- -0.483 ----- ----- ----- 0.554 RESID 459 (K): ----- -1.307 ----- ----- ----- -0.262 RESID 460 (P): ----- -0.512 ----- ----- ----- ----- RESID 461 (Q): ----- -0.402 ----- ----- ----- -0.137 RESID 462 (E): ----- -0.377 ----- ----- ----- 0.683 RESID 463 (L): ----- -0.293 ----- ----- ----- 0.093 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 33 Average Difference: 0.219 +/- 0.415 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: 0.456 ppm Count: 31 Average Difference: -0.069 +/- 0.459 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.284 -0.393 RESID 432 (V): H 8.040 8.040 8.396 -0.356 RESID 433 (S): HA 4.294 4.294 4.676 -0.382 RESID 433 (S): H 8.236 8.236 7.932 0.304 RESID 434 (E): HA 3.993 3.993 4.241 -0.248 RESID 434 (E): H 8.633 8.633 8.761 -0.128 RESID 435 (W): HA 5.152 5.152 4.792 0.360 RESID 435 (W): H 8.034 8.034 7.631 0.403 RESID 436 (T): HA 4.337 4.337 4.509 -0.172 RESID 436 (T): H 9.290 9.290 8.377 0.913 RESID 437 (E): HA 4.255 4.255 4.021 0.234 RESID 437 (E): H 8.324 8.324 8.477 -0.153 RESID 438 (Y): HA 4.387 4.387 4.311 0.076 RESID 438 (Y): H 8.401 8.401 8.425 -0.024 RESID 439 (K): HA 5.272 5.272 4.743 0.529 RESID 439 (K): H 8.016 8.016 8.549 -0.533 RESID 440 (T): HA 4.599 4.599 4.533 0.066 RESID 440 (T): H 9.155 9.155 8.816 0.339 RESID 441 (A): HA 3.969 3.969 4.218 -0.249 RESID 441 (A): H 9.058 9.058 8.784 0.273 RESID 442 (D): HA 4.459 4.459 4.542 -0.083 RESID 442 (D): H 7.837 7.837 7.872 -0.035 RESID 443 (G): H 7.781 7.781 8.100 -0.319 RESID 444 (K): HA 4.331 4.331 4.860 -0.529 RESID 444 (K): H 7.768 7.768 7.712 0.056 RESID 445 (T): HA 4.672 4.672 5.308 -0.636 RESID 445 (T): H 8.598 8.598 8.838 -0.240 RESID 446 (Y): HA 4.447 4.447 4.834 -0.387 RESID 446 (Y): H 8.625 8.625 8.462 0.163 RESID 447 (Y): HA 4.951 4.951 5.113 -0.162 RESID 447 (Y): H 8.870 8.870 9.257 -0.387 RESID 448 (Y): HA 5.486 5.486 5.077 0.409 RESID 448 (Y): H 9.244 9.244 9.437 -0.193 RESID 449 (N): HA 4.119 4.119 4.845 -0.726 RESID 449 (N): H 8.120 8.120 8.085 0.035 RESID 450 (N): HA 3.948 3.948 4.500 -0.552 RESID 450 (N): H 8.320 8.320 8.334 -0.014 RESID 451 (R): HA 4.092 4.092 3.956 0.136 RESID 451 (R): H 8.385 8.385 8.696 -0.311 RESID 452 (T): HA 3.779 3.779 4.357 -0.578 RESID 452 (T): H 7.804 7.804 7.897 -0.094 RESID 453 (L): HA 3.584 3.584 3.952 -0.368 RESID 453 (L): H 7.642 7.642 7.524 0.118 RESID 454 (E): HA 4.090 4.090 4.762 -0.672 RESID 454 (E): H 6.999 6.999 7.552 -0.553 RESID 455 (S): HA 5.850 5.850 5.354 0.496 RESID 455 (S): H 8.256 8.256 8.745 -0.489 RESID 456 (T): HA 4.683 4.683 4.657 0.026 RESID 456 (T): H 9.210 9.210 8.689 0.521 RESID 457 (F): HA 4.962 4.962 5.150 -0.188 RESID 457 (F): H 8.822 8.822 9.225 -0.403 RESID 458 (E): HA 4.082 4.082 4.558 -0.476 RESID 458 (E): H 8.326 8.326 7.725 0.601 RESID 459 (K): HA 2.640 2.640 3.783 -1.143 RESID 459 (K): H 8.233 8.233 8.534 -0.301 RESID 460 (P): HA 3.704 3.704 4.098 -0.394 RESID 461 (Q): HA 3.545 3.545 3.969 -0.424 RESID 461 (Q): H 8.375 8.375 8.707 -0.332 RESID 462 (E): HA 3.925 3.925 4.148 -0.223 RESID 462 (E): H 8.955 8.955 8.425 0.530 RESID 463 (L): HA 4.181 4.181 4.569 -0.388 RESID 463 (L): H 7.328 7.328 7.193 0.135 N HA C CA CB H RESID 433 (S): ----- -0.382 ----- ----- ----- 0.304 RESID 434 (E): ----- -0.248 ----- ----- ----- -0.128 RESID 435 (W): ----- 0.360 ----- ----- ----- 0.403 RESID 436 (T): ----- -0.172 ----- ----- ----- 0.913 RESID 437 (E): ----- 0.234 ----- ----- ----- -0.153 RESID 438 (Y): ----- 0.076 ----- ----- ----- -0.024 RESID 439 (K): ----- 0.529 ----- ----- ----- -0.533 RESID 440 (T): ----- 0.066 ----- ----- ----- 0.339 RESID 441 (A): ----- -0.249 ----- ----- ----- 0.273 RESID 442 (D): ----- -0.083 ----- ----- ----- -0.035 RESID 443 (G): ----- ----- ----- ----- ----- -0.319 RESID 444 (K): ----- -0.529 ----- ----- ----- 0.056 RESID 445 (T): ----- -0.636 ----- ----- ----- -0.240 RESID 446 (Y): ----- -0.387 ----- ----- ----- 0.163 RESID 447 (Y): ----- -0.162 ----- ----- ----- -0.387 RESID 448 (Y): ----- 0.409 ----- ----- ----- -0.193 RESID 449 (N): ----- -0.726 ----- ----- ----- 0.035 RESID 450 (N): ----- -0.552 ----- ----- ----- -0.014 RESID 451 (R): ----- 0.136 ----- ----- ----- -0.311 RESID 452 (T): ----- -0.578 ----- ----- ----- -0.094 RESID 453 (L): ----- -0.368 ----- ----- ----- 0.118 RESID 454 (E): ----- -0.672 ----- ----- ----- -0.553 RESID 455 (S): ----- 0.496 ----- ----- ----- -0.489 RESID 456 (T): ----- 0.026 ----- ----- ----- 0.521 RESID 457 (F): ----- -0.188 ----- ----- ----- -0.403 RESID 458 (E): ----- -0.476 ----- ----- ----- 0.601 RESID 459 (K): ----- -1.143 ----- ----- ----- -0.301 RESID 460 (P): ----- -0.394 ----- ----- ----- ----- RESID 461 (Q): ----- -0.424 ----- ----- ----- -0.332 RESID 462 (E): ----- -0.223 ----- ----- ----- 0.530 RESID 463 (L): ----- -0.388 ----- ----- ----- 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: 0.435 ppm Count: 33 Average Difference: 0.207 +/- 0.389 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: 31 Average Difference: 0.015 +/- 0.368 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.248 -0.357 RESID 432 (V): H 8.040 8.040 8.174 -0.134 RESID 433 (S): HA 4.294 4.294 4.697 -0.403 RESID 433 (S): H 8.236 8.236 8.539 -0.303 RESID 434 (E): HA 3.993 3.993 4.637 -0.644 RESID 434 (E): H 8.633 8.633 8.407 0.226 RESID 435 (W): HA 5.152 5.152 4.986 0.166 RESID 435 (W): H 8.034 8.034 8.468 -0.434 RESID 436 (T): HA 4.337 4.337 4.413 -0.076 RESID 436 (T): H 9.290 9.290 8.505 0.785 RESID 437 (E): HA 4.255 4.255 3.975 0.280 RESID 437 (E): H 8.324 8.324 8.487 -0.163 RESID 438 (Y): HA 4.387 4.387 4.389 -0.002 RESID 438 (Y): H 8.401 8.401 8.652 -0.251 RESID 439 (K): HA 5.272 5.272 4.526 0.746 RESID 439 (K): H 8.016 8.016 8.486 -0.470 RESID 440 (T): HA 4.599 4.599 4.513 0.086 RESID 440 (T): H 9.155 9.155 8.080 1.075 RESID 441 (A): HA 3.969 3.969 4.294 -0.325 RESID 441 (A): H 9.058 9.058 8.767 0.291 RESID 442 (D): HA 4.459 4.459 4.559 -0.100 RESID 442 (D): H 7.837 7.837 7.831 0.006 RESID 443 (G): H 7.781 7.781 7.983 -0.202 RESID 444 (K): HA 4.331 4.331 4.878 -0.547 RESID 444 (K): H 7.768 7.768 7.671 0.097 RESID 445 (T): HA 4.672 4.672 5.009 -0.337 RESID 445 (T): H 8.598 8.598 8.681 -0.083 RESID 446 (Y): HA 4.447 4.447 5.121 -0.674 RESID 446 (Y): H 8.625 8.625 8.534 0.091 RESID 447 (Y): HA 4.951 4.951 5.170 -0.219 RESID 447 (Y): H 8.870 8.870 9.407 -0.537 RESID 448 (Y): HA 5.486 5.486 5.439 0.047 RESID 448 (Y): H 9.244 9.244 9.517 -0.273 RESID 449 (N): HA 4.119 4.119 4.921 -0.802 RESID 449 (N): H 8.120 8.120 7.944 0.176 RESID 450 (N): HA 3.948 3.948 4.568 -0.620 RESID 450 (N): H 8.320 8.320 8.756 -0.436 RESID 451 (R): HA 4.092 4.092 4.055 0.037 RESID 451 (R): H 8.385 8.385 8.124 0.261 RESID 452 (T): HA 3.779 3.779 4.403 -0.624 RESID 452 (T): H 7.804 7.804 7.830 -0.026 RESID 453 (L): HA 3.584 3.584 3.783 -0.199 RESID 453 (L): H 7.642 7.642 7.728 -0.086 RESID 454 (E): HA 4.090 4.090 4.641 -0.551 RESID 454 (E): H 6.999 6.999 7.423 -0.424 RESID 455 (S): HA 5.850 5.850 5.211 0.639 RESID 455 (S): H 8.256 8.256 8.692 -0.436 RESID 456 (T): HA 4.683 4.683 4.655 0.028 RESID 456 (T): H 9.210 9.210 8.789 0.421 RESID 457 (F): HA 4.962 4.962 5.001 -0.039 RESID 457 (F): H 8.822 8.822 9.056 -0.234 RESID 458 (E): HA 4.082 4.082 4.399 -0.317 RESID 458 (E): H 8.326 8.326 7.564 0.762 RESID 459 (K): HA 2.640 2.640 3.709 -1.069 RESID 459 (K): H 8.233 8.233 8.348 -0.115 RESID 460 (P): HA 3.704 3.704 3.993 -0.289 RESID 461 (Q): HA 3.545 3.545 4.034 -0.489 RESID 461 (Q): H 8.375 8.375 8.543 -0.168 RESID 462 (E): HA 3.925 3.925 4.308 -0.383 RESID 462 (E): H 8.955 8.955 8.010 0.945 RESID 463 (L): HA 4.181 4.181 4.619 -0.438 RESID 463 (L): H 7.328 7.328 7.216 0.112 N HA C CA CB H RESID 433 (S): ----- -0.403 ----- ----- ----- -0.303 RESID 434 (E): ----- -0.644 ----- ----- ----- 0.226 RESID 435 (W): ----- 0.166 ----- ----- ----- -0.434 RESID 436 (T): ----- -0.076 ----- ----- ----- 0.785 RESID 437 (E): ----- 0.280 ----- ----- ----- -0.163 RESID 438 (Y): ----- -0.002 ----- ----- ----- -0.251 RESID 439 (K): ----- 0.746 ----- ----- ----- -0.470 RESID 440 (T): ----- 0.086 ----- ----- ----- 1.075 RESID 441 (A): ----- -0.325 ----- ----- ----- 0.291 RESID 442 (D): ----- -0.100 ----- ----- ----- 0.006 RESID 443 (G): ----- ----- ----- ----- ----- -0.202 RESID 444 (K): ----- -0.547 ----- ----- ----- 0.097 RESID 445 (T): ----- -0.337 ----- ----- ----- -0.083 RESID 446 (Y): ----- -0.674 ----- ----- ----- 0.091 RESID 447 (Y): ----- -0.219 ----- ----- ----- -0.537 RESID 448 (Y): ----- 0.047 ----- ----- ----- -0.273 RESID 449 (N): ----- -0.802 ----- ----- ----- 0.176 RESID 450 (N): ----- -0.620 ----- ----- ----- -0.436 RESID 451 (R): ----- 0.037 ----- ----- ----- 0.261 RESID 452 (T): ----- -0.624 ----- ----- ----- -0.026 RESID 453 (L): ----- -0.199 ----- ----- ----- -0.086 RESID 454 (E): ----- -0.551 ----- ----- ----- -0.424 RESID 455 (S): ----- 0.639 ----- ----- ----- -0.436 RESID 456 (T): ----- 0.028 ----- ----- ----- 0.421 RESID 457 (F): ----- -0.039 ----- ----- ----- -0.234 RESID 458 (E): ----- -0.317 ----- ----- ----- 0.762 RESID 459 (K): ----- -1.069 ----- ----- ----- -0.115 RESID 460 (P): ----- -0.289 ----- ----- ----- ----- RESID 461 (Q): ----- -0.489 ----- ----- ----- -0.168 RESID 462 (E): ----- -0.383 ----- ----- ----- 0.945 RESID 463 (L): ----- -0.438 ----- ----- ----- 0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 33 Average Difference: 0.222 +/- 0.396 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: 31 Average Difference: -0.015 +/- 0.423 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.023 -0.132 RESID 432 (V): H 8.040 8.040 8.556 -0.516 RESID 433 (S): HA 4.294 4.294 4.358 -0.064 RESID 433 (S): H 8.236 8.236 8.003 0.233 RESID 434 (E): HA 3.993 3.993 4.563 -0.570 RESID 434 (E): H 8.633 8.633 8.419 0.214 RESID 435 (W): HA 5.152 5.152 4.844 0.308 RESID 435 (W): H 8.034 8.034 8.711 -0.677 RESID 436 (T): HA 4.337 4.337 4.463 -0.126 RESID 436 (T): H 9.290 9.290 8.431 0.859 RESID 437 (E): HA 4.255 4.255 4.174 0.081 RESID 437 (E): H 8.324 8.324 8.350 -0.026 RESID 438 (Y): HA 4.387 4.387 4.452 -0.065 RESID 438 (Y): H 8.401 8.401 8.513 -0.112 RESID 439 (K): HA 5.272 5.272 4.995 0.277 RESID 439 (K): H 8.016 8.016 8.459 -0.443 RESID 440 (T): HA 4.599 4.599 4.589 0.010 RESID 440 (T): H 9.155 9.155 8.605 0.550 RESID 441 (A): HA 3.969 3.969 4.218 -0.249 RESID 441 (A): H 9.058 9.058 8.738 0.320 RESID 442 (D): HA 4.459 4.459 4.553 -0.094 RESID 442 (D): H 7.837 7.837 7.683 0.154 RESID 443 (G): H 7.781 7.781 8.151 -0.370 RESID 444 (K): HA 4.331 4.331 4.803 -0.472 RESID 444 (K): H 7.768 7.768 7.650 0.118 RESID 445 (T): HA 4.672 4.672 5.124 -0.452 RESID 445 (T): H 8.598 8.598 8.781 -0.183 RESID 446 (Y): HA 4.447 4.447 5.075 -0.628 RESID 446 (Y): H 8.625 8.625 8.826 -0.201 RESID 447 (Y): HA 4.951 4.951 5.096 -0.145 RESID 447 (Y): H 8.870 8.870 9.470 -0.600 RESID 448 (Y): HA 5.486 5.486 5.301 0.185 RESID 448 (Y): H 9.244 9.244 9.340 -0.096 RESID 449 (N): HA 4.119 4.119 4.693 -0.574 RESID 449 (N): H 8.120 8.120 8.137 -0.017 RESID 450 (N): HA 3.948 3.948 4.293 -0.345 RESID 450 (N): H 8.320 8.320 8.567 -0.247 RESID 451 (R): HA 4.092 4.092 4.120 -0.028 RESID 451 (R): H 8.385 8.385 7.783 0.602 RESID 452 (T): HA 3.779 3.779 4.316 -0.537 RESID 452 (T): H 7.804 7.804 7.758 0.046 RESID 453 (L): HA 3.584 3.584 3.780 -0.196 RESID 453 (L): H 7.642 7.642 7.635 0.007 RESID 454 (E): HA 4.090 4.090 4.719 -0.629 RESID 454 (E): H 6.999 6.999 7.627 -0.628 RESID 455 (S): HA 5.850 5.850 5.164 0.686 RESID 455 (S): H 8.256 8.256 8.727 -0.471 RESID 456 (T): HA 4.683 4.683 4.581 0.102 RESID 456 (T): H 9.210 9.210 8.802 0.408 RESID 457 (F): HA 4.962 4.962 5.279 -0.317 RESID 457 (F): H 8.822 8.822 8.935 -0.113 RESID 458 (E): HA 4.082 4.082 4.407 -0.325 RESID 458 (E): H 8.326 8.326 7.635 0.691 RESID 459 (K): HA 2.640 2.640 3.664 -1.024 RESID 459 (K): H 8.233 8.233 8.436 -0.203 RESID 460 (P): HA 3.704 3.704 4.208 -0.504 RESID 461 (Q): HA 3.545 3.545 3.917 -0.372 RESID 461 (Q): H 8.375 8.375 8.503 -0.128 RESID 462 (E): HA 3.925 3.925 4.147 -0.222 RESID 462 (E): H 8.955 8.955 8.329 0.626 RESID 463 (L): HA 4.181 4.181 4.502 -0.321 RESID 463 (L): H 7.328 7.328 7.116 0.212 N HA C CA CB H RESID 433 (S): ----- -0.064 ----- ----- ----- 0.233 RESID 434 (E): ----- -0.570 ----- ----- ----- 0.214 RESID 435 (W): ----- 0.308 ----- ----- ----- -0.677 RESID 436 (T): ----- -0.126 ----- ----- ----- 0.859 RESID 437 (E): ----- 0.081 ----- ----- ----- -0.026 RESID 438 (Y): ----- -0.065 ----- ----- ----- -0.112 RESID 439 (K): ----- 0.277 ----- ----- ----- -0.443 RESID 440 (T): ----- 0.010 ----- ----- ----- 0.550 RESID 441 (A): ----- -0.249 ----- ----- ----- 0.320 RESID 442 (D): ----- -0.094 ----- ----- ----- 0.154 RESID 443 (G): ----- ----- ----- ----- ----- -0.370 RESID 444 (K): ----- -0.472 ----- ----- ----- 0.118 RESID 445 (T): ----- -0.452 ----- ----- ----- -0.183 RESID 446 (Y): ----- -0.628 ----- ----- ----- -0.201 RESID 447 (Y): ----- -0.145 ----- ----- ----- -0.600 RESID 448 (Y): ----- 0.185 ----- ----- ----- -0.096 RESID 449 (N): ----- -0.574 ----- ----- ----- -0.017 RESID 450 (N): ----- -0.345 ----- ----- ----- -0.247 RESID 451 (R): ----- -0.028 ----- ----- ----- 0.602 RESID 452 (T): ----- -0.537 ----- ----- ----- 0.046 RESID 453 (L): ----- -0.196 ----- ----- ----- 0.007 RESID 454 (E): ----- -0.629 ----- ----- ----- -0.628 RESID 455 (S): ----- 0.686 ----- ----- ----- -0.471 RESID 456 (T): ----- 0.102 ----- ----- ----- 0.408 RESID 457 (F): ----- -0.317 ----- ----- ----- -0.113 RESID 458 (E): ----- -0.325 ----- ----- ----- 0.691 RESID 459 (K): ----- -1.024 ----- ----- ----- -0.203 RESID 460 (P): ----- -0.504 ----- ----- ----- ----- RESID 461 (Q): ----- -0.372 ----- ----- ----- -0.128 RESID 462 (E): ----- -0.222 ----- ----- ----- 0.626 RESID 463 (L): ----- -0.321 ----- ----- ----- 0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 33 Average Difference: 0.202 +/- 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: 0.401 ppm Count: 31 Average Difference: -0.000 +/- 0.408 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.287 -0.396 RESID 432 (V): H 8.040 8.040 7.997 0.043 RESID 433 (S): HA 4.294 4.294 4.439 -0.145 RESID 433 (S): H 8.236 8.236 7.566 0.670 RESID 434 (E): HA 3.993 3.993 4.248 -0.255 RESID 434 (E): H 8.633 8.633 8.397 0.236 RESID 435 (W): HA 5.152 5.152 4.955 0.197 RESID 435 (W): H 8.034 8.034 8.408 -0.374 RESID 436 (T): HA 4.337 4.337 4.272 0.065 RESID 436 (T): H 9.290 9.290 8.387 0.903 RESID 437 (E): HA 4.255 4.255 3.670 0.585 RESID 437 (E): H 8.324 8.324 8.460 -0.136 RESID 438 (Y): HA 4.387 4.387 4.454 -0.067 RESID 438 (Y): H 8.401 8.401 8.408 -0.007 RESID 439 (K): HA 5.272 5.272 5.155 0.117 RESID 439 (K): H 8.016 8.016 8.443 -0.427 RESID 440 (T): HA 4.599 4.599 4.588 0.011 RESID 440 (T): H 9.155 9.155 8.724 0.431 RESID 441 (A): HA 3.969 3.969 4.242 -0.273 RESID 441 (A): H 9.058 9.058 8.729 0.329 RESID 442 (D): HA 4.459 4.459 4.550 -0.091 RESID 442 (D): H 7.837 7.837 7.847 -0.010 RESID 443 (G): H 7.781 7.781 8.209 -0.428 RESID 444 (K): HA 4.331 4.331 4.751 -0.420 RESID 444 (K): H 7.768 7.768 7.677 0.091 RESID 445 (T): HA 4.672 4.672 5.117 -0.445 RESID 445 (T): H 8.598 8.598 9.068 -0.470 RESID 446 (Y): HA 4.447 4.447 4.653 -0.206 RESID 446 (Y): H 8.625 8.625 8.975 -0.350 RESID 447 (Y): HA 4.951 4.951 5.071 -0.120 RESID 447 (Y): H 8.870 8.870 9.237 -0.367 RESID 448 (Y): HA 5.486 5.486 4.816 0.670 RESID 448 (Y): H 9.244 9.244 9.246 -0.002 RESID 449 (N): HA 4.119 4.119 4.924 -0.805 RESID 449 (N): H 8.120 8.120 7.870 0.250 RESID 450 (N): HA 3.948 3.948 4.270 -0.322 RESID 450 (N): H 8.320 8.320 8.558 -0.238 RESID 451 (R): HA 4.092 4.092 4.039 0.053 RESID 451 (R): H 8.385 8.385 7.814 0.571 RESID 452 (T): HA 3.779 3.779 4.343 -0.564 RESID 452 (T): H 7.804 7.804 7.559 0.245 RESID 453 (L): HA 3.584 3.584 3.874 -0.290 RESID 453 (L): H 7.642 7.642 7.611 0.031 RESID 454 (E): HA 4.090 4.090 4.678 -0.588 RESID 454 (E): H 6.999 6.999 7.446 -0.447 RESID 455 (S): HA 5.850 5.850 5.418 0.432 RESID 455 (S): H 8.256 8.256 8.679 -0.423 RESID 456 (T): HA 4.683 4.683 4.657 0.026 RESID 456 (T): H 9.210 9.210 8.719 0.491 RESID 457 (F): HA 4.962 4.962 5.319 -0.357 RESID 457 (F): H 8.822 8.822 9.227 -0.405 RESID 458 (E): HA 4.082 4.082 4.393 -0.311 RESID 458 (E): H 8.326 8.326 7.673 0.653 RESID 459 (K): HA 2.640 2.640 3.557 -0.917 RESID 459 (K): H 8.233 8.233 8.299 -0.066 RESID 460 (P): HA 3.704 3.704 4.238 -0.534 RESID 461 (Q): HA 3.545 3.545 4.088 -0.543 RESID 461 (Q): H 8.375 8.375 8.487 -0.112 RESID 462 (E): HA 3.925 3.925 4.168 -0.243 RESID 462 (E): H 8.955 8.955 8.413 0.542 RESID 463 (L): HA 4.181 4.181 4.410 -0.229 RESID 463 (L): H 7.328 7.328 7.373 -0.045 N HA C CA CB H RESID 433 (S): ----- -0.145 ----- ----- ----- 0.670 RESID 434 (E): ----- -0.255 ----- ----- ----- 0.236 RESID 435 (W): ----- 0.197 ----- ----- ----- -0.374 RESID 436 (T): ----- 0.065 ----- ----- ----- 0.903 RESID 437 (E): ----- 0.585 ----- ----- ----- -0.136 RESID 438 (Y): ----- -0.067 ----- ----- ----- -0.007 RESID 439 (K): ----- 0.117 ----- ----- ----- -0.427 RESID 440 (T): ----- 0.011 ----- ----- ----- 0.431 RESID 441 (A): ----- -0.273 ----- ----- ----- 0.329 RESID 442 (D): ----- -0.091 ----- ----- ----- -0.010 RESID 443 (G): ----- ----- ----- ----- ----- -0.428 RESID 444 (K): ----- -0.420 ----- ----- ----- 0.091 RESID 445 (T): ----- -0.445 ----- ----- ----- -0.470 RESID 446 (Y): ----- -0.206 ----- ----- ----- -0.350 RESID 447 (Y): ----- -0.120 ----- ----- ----- -0.367 RESID 448 (Y): ----- 0.670 ----- ----- ----- -0.002 RESID 449 (N): ----- -0.805 ----- ----- ----- 0.250 RESID 450 (N): ----- -0.322 ----- ----- ----- -0.238 RESID 451 (R): ----- 0.053 ----- ----- ----- 0.571 RESID 452 (T): ----- -0.564 ----- ----- ----- 0.245 RESID 453 (L): ----- -0.290 ----- ----- ----- 0.031 RESID 454 (E): ----- -0.588 ----- ----- ----- -0.447 RESID 455 (S): ----- 0.432 ----- ----- ----- -0.423 RESID 456 (T): ----- 0.026 ----- ----- ----- 0.491 RESID 457 (F): ----- -0.357 ----- ----- ----- -0.405 RESID 458 (E): ----- -0.311 ----- ----- ----- 0.653 RESID 459 (K): ----- -0.917 ----- ----- ----- -0.066 RESID 460 (P): ----- -0.534 ----- ----- ----- ----- RESID 461 (Q): ----- -0.543 ----- ----- ----- -0.112 RESID 462 (E): ----- -0.243 ----- ----- ----- 0.542 RESID 463 (L): ----- -0.229 ----- ----- ----- -0.045 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: 33 Average Difference: 0.174 +/- 0.363 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: 31 Average Difference: -0.038 +/- 0.392 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.891 3.891 4.095 -0.204 RESID 432 (V): H 8.040 8.040 8.177 -0.137 RESID 433 (S): HA 4.294 4.294 4.557 -0.263 RESID 433 (S): H 8.236 8.236 8.557 -0.321 RESID 434 (E): HA 3.993 3.993 4.103 -0.110 RESID 434 (E): H 8.633 8.633 8.726 -0.093 RESID 435 (W): HA 5.152 5.152 5.117 0.035 RESID 435 (W): H 8.034 8.034 7.684 0.350 RESID 436 (T): HA 4.337 4.337 4.417 -0.080 RESID 436 (T): H 9.290 9.290 8.845 0.445 RESID 437 (E): HA 4.255 4.255 3.770 0.485 RESID 437 (E): H 8.324 8.324 8.527 -0.203 RESID 438 (Y): HA 4.387 4.387 4.442 -0.055 RESID 438 (Y): H 8.401 8.401 8.377 0.024 RESID 439 (K): HA 5.272 5.272 4.848 0.424 RESID 439 (K): H 8.016 8.016 8.538 -0.522 RESID 440 (T): HA 4.599 4.599 4.590 0.009 RESID 440 (T): H 9.155 9.155 8.982 0.173 RESID 441 (A): HA 3.969 3.969 4.294 -0.325 RESID 441 (A): H 9.058 9.058 8.735 0.323 RESID 442 (D): HA 4.459 4.459 4.601 -0.142 RESID 442 (D): H 7.837 7.837 7.836 0.001 RESID 443 (G): H 7.781 7.781 8.017 -0.236 RESID 444 (K): HA 4.331 4.331 4.855 -0.524 RESID 444 (K): H 7.768 7.768 7.668 0.100 RESID 445 (T): HA 4.672 4.672 5.269 -0.597 RESID 445 (T): H 8.598 8.598 8.834 -0.236 RESID 446 (Y): HA 4.447 4.447 5.286 -0.839 RESID 446 (Y): H 8.625 8.625 8.868 -0.243 RESID 447 (Y): HA 4.951 4.951 5.250 -0.299 RESID 447 (Y): H 8.870 8.870 9.404 -0.534 RESID 448 (Y): HA 5.486 5.486 4.952 0.534 RESID 448 (Y): H 9.244 9.244 9.390 -0.146 RESID 449 (N): HA 4.119 4.119 4.923 -0.804 RESID 449 (N): H 8.120 8.120 7.692 0.428 RESID 450 (N): HA 3.948 3.948 4.472 -0.524 RESID 450 (N): H 8.320 8.320 8.614 -0.294 RESID 451 (R): HA 4.092 4.092 4.201 -0.109 RESID 451 (R): H 8.385 8.385 7.825 0.560 RESID 452 (T): HA 3.779 3.779 4.495 -0.716 RESID 452 (T): H 7.804 7.804 8.785 -0.981 RESID 453 (L): HA 3.584 3.584 3.987 -0.403 RESID 453 (L): H 7.642 7.642 7.798 -0.156 RESID 454 (E): HA 4.090 4.090 4.755 -0.665 RESID 454 (E): H 6.999 6.999 7.602 -0.603 RESID 455 (S): HA 5.850 5.850 5.372 0.478 RESID 455 (S): H 8.256 8.256 8.621 -0.365 RESID 456 (T): HA 4.683 4.683 4.583 0.100 RESID 456 (T): H 9.210 9.210 8.643 0.567 RESID 457 (F): HA 4.962 4.962 5.299 -0.337 RESID 457 (F): H 8.822 8.822 9.006 -0.184 RESID 458 (E): HA 4.082 4.082 4.414 -0.332 RESID 458 (E): H 8.326 8.326 7.496 0.830 RESID 459 (K): HA 2.640 2.640 3.654 -1.014 RESID 459 (K): H 8.233 8.233 8.278 -0.045 RESID 460 (P): HA 3.704 3.704 4.035 -0.331 RESID 461 (Q): HA 3.545 3.545 4.185 -0.640 RESID 461 (Q): H 8.375 8.375 8.485 -0.110 RESID 462 (E): HA 3.925 3.925 4.277 -0.352 RESID 462 (E): H 8.955 8.955 8.502 0.453 RESID 463 (L): HA 4.181 4.181 4.544 -0.363 RESID 463 (L): H 7.328 7.328 7.559 -0.231 N HA C CA CB H RESID 433 (S): ----- -0.263 ----- ----- ----- -0.321 RESID 434 (E): ----- -0.110 ----- ----- ----- -0.093 RESID 435 (W): ----- 0.035 ----- ----- ----- 0.350 RESID 436 (T): ----- -0.080 ----- ----- ----- 0.445 RESID 437 (E): ----- 0.485 ----- ----- ----- -0.203 RESID 438 (Y): ----- -0.055 ----- ----- ----- 0.024 RESID 439 (K): ----- 0.424 ----- ----- ----- -0.522 RESID 440 (T): ----- 0.009 ----- ----- ----- 0.173 RESID 441 (A): ----- -0.325 ----- ----- ----- 0.323 RESID 442 (D): ----- -0.142 ----- ----- ----- 0.001 RESID 443 (G): ----- ----- ----- ----- ----- -0.236 RESID 444 (K): ----- -0.524 ----- ----- ----- 0.100 RESID 445 (T): ----- -0.597 ----- ----- ----- -0.236 RESID 446 (Y): ----- -0.839 ----- ----- ----- -0.243 RESID 447 (Y): ----- -0.299 ----- ----- ----- -0.534 RESID 448 (Y): ----- 0.534 ----- ----- ----- -0.146 RESID 449 (N): ----- -0.804 ----- ----- ----- 0.428 RESID 450 (N): ----- -0.524 ----- ----- ----- -0.294 RESID 451 (R): ----- -0.109 ----- ----- ----- 0.560 RESID 452 (T): ----- -0.716 ----- ----- ----- -0.981 RESID 453 (L): ----- -0.403 ----- ----- ----- -0.156 RESID 454 (E): ----- -0.665 ----- ----- ----- -0.603 RESID 455 (S): ----- 0.478 ----- ----- ----- -0.365 RESID 456 (T): ----- 0.100 ----- ----- ----- 0.567 RESID 457 (F): ----- -0.337 ----- ----- ----- -0.184 RESID 458 (E): ----- -0.332 ----- ----- ----- 0.830 RESID 459 (K): ----- -1.014 ----- ----- ----- -0.045 RESID 460 (P): ----- -0.331 ----- ----- ----- ----- RESID 461 (Q): ----- -0.640 ----- ----- ----- -0.110 RESID 462 (E): ----- -0.352 ----- ----- ----- 0.453 RESID 463 (L): ----- -0.363 ----- ----- ----- -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: 0.456 ppm Count: 33 Average Difference: 0.235 +/- 0.397 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: 31 Average Difference: 0.045 +/- 0.396 ppm