For BMRB entry 25679: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.515 -0.356 RESID 429 (A): H 8.092 8.092 8.066 0.026 RESID 430 (T): HA 4.095 4.095 4.441 -0.346 RESID 430 (T): H 8.045 8.045 8.191 -0.146 RESID 431 (A): HA 4.148 4.148 4.121 0.027 RESID 431 (A): H 8.170 8.170 8.363 -0.193 RESID 432 (V): HA 3.892 3.892 4.066 -0.174 RESID 432 (V): H 8.039 8.039 8.310 -0.271 RESID 433 (S): HA 4.294 4.294 4.683 -0.389 RESID 433 (S): H 8.221 8.221 8.269 -0.048 RESID 434 (E): HA 3.987 3.987 3.887 0.100 RESID 434 (E): H 8.644 8.644 9.076 -0.432 RESID 435 (W): HA 5.114 5.114 5.572 -0.458 RESID 435 (W): H 8.059 8.059 7.772 0.287 RESID 436 (T): HA 4.327 4.327 4.645 -0.318 RESID 436 (T): H 9.307 9.307 9.075 0.232 RESID 437 (E): HA 4.182 4.182 4.979 -0.797 RESID 437 (E): H 8.375 8.375 8.346 0.029 RESID 438 (Y): HA 4.369 4.369 4.564 -0.195 RESID 438 (Y): H 8.435 8.435 7.775 0.660 RESID 439 (K): HA 5.254 5.254 4.779 0.475 RESID 439 (K): H 8.007 8.007 8.617 -0.610 RESID 440 (T): HA 4.594 4.594 4.705 -0.111 RESID 440 (T): H 9.086 9.086 9.203 -0.117 RESID 441 (A): HA 3.965 3.965 4.071 -0.106 RESID 441 (A): H 9.053 9.053 8.789 0.264 RESID 442 (D): HA 4.459 4.459 4.496 -0.037 RESID 442 (D): H 7.879 7.879 8.007 -0.128 RESID 443 (G): H 7.816 7.816 8.572 -0.756 RESID 444 (K): HA 4.357 4.357 4.785 -0.428 RESID 444 (K): H 7.732 7.732 8.438 -0.706 RESID 445 (T): HA 4.780 4.780 5.463 -0.683 RESID 445 (T): H 8.542 8.542 8.473 0.069 RESID 446 (Y): HA 4.480 4.480 4.255 0.225 RESID 446 (Y): H 8.546 8.546 8.336 0.210 RESID 447 (Y): HA 4.961 4.961 4.961 0.000 RESID 447 (Y): H 8.684 8.684 9.006 -0.322 RESID 448 (Y): HA 5.396 5.396 5.718 -0.322 RESID 448 (Y): H 9.194 9.194 9.496 -0.302 RESID 449 (N): HA 4.043 4.043 4.222 -0.179 RESID 449 (N): H 8.054 8.054 8.190 -0.136 RESID 450 (N): HA 3.981 3.981 4.380 -0.399 RESID 450 (N): H 8.328 8.328 8.383 -0.055 RESID 451 (R): HA 4.059 4.059 4.285 -0.226 RESID 451 (R): H 8.219 8.219 8.061 0.158 RESID 452 (T): HA 3.851 3.851 4.272 -0.421 RESID 452 (T): H 7.646 7.646 8.046 -0.400 RESID 453 (E): HA 3.422 3.422 3.718 -0.296 RESID 453 (E): C 4.135 4.135 174.544 -170.409 RESID 453 (E): H 7.729 7.729 7.793 -0.064 RESID 454 (E): C 5.829 5.829 175.236 -169.407 RESID 454 (E): CA 1.924 1.924 54.656 -52.732 RESID 454 (E): H 2.058 2.058 7.220 -5.162 RESID 455 (S): C 4.621 4.621 174.245 -169.624 RESID 455 (S): H 3.492 3.492 8.738 -5.246 RESID 456 (T): C 4.780 4.780 173.917 -169.137 RESID 456 (T): CA 0.971 0.971 60.527 -59.556 RESID 456 (T): H 4.065 4.065 9.164 -5.099 RESID 457 (W): C 4.174 4.174 176.229 -172.055 RESID 457 (W): CA 2.966 2.966 57.419 -54.453 RESID 457 (W): H 3.421 3.421 8.770 -5.349 RESID 458 (E): C 2.500 2.500 175.970 -173.470 RESID 458 (E): CA 1.498 1.498 55.942 -54.444 RESID 458 (E): H 1.578 1.578 7.654 -6.076 RESID 459 (K): C 3.705 3.705 174.657 -170.952 RESID 459 (K): CA 1.155 1.155 54.691 -53.536 RESID 459 (K): H 1.242 1.242 8.388 -7.146 RESID 460 (P): C 3.566 3.566 176.801 -173.235 RESID 460 (P): CA 0.834 0.834 62.084 -61.250 RESID 461 (Q): C 3.933 3.933 176.895 -172.962 RESID 461 (Q): CA 1.733 1.733 58.753 -57.020 RESID 461 (Q): H 1.807 1.807 8.561 -6.754 RESID 462 (E): C 4.192 4.192 175.390 -171.198 RESID 462 (E): CA 1.780 1.780 56.554 -54.774 RESID 462 (E): H 1.843 1.843 8.591 -6.748 RESID 463 (L): C 3.750 3.750 174.964 -171.214 RESID 463 (L): CA 1.056 1.056 53.782 -52.727 RESID 463 (L): H 1.135 1.135 6.976 -5.841 N HA C CA CB H RESID 430 (T): ----- -0.346 ----- ----- ----- -0.146 RESID 431 (A): ----- 0.027 ----- ----- ----- -0.193 RESID 432 (V): ----- -0.174 ----- ----- ----- -0.271 RESID 433 (S): ----- -0.389 ----- ----- ----- -0.048 RESID 434 (E): ----- 0.100 ----- ----- ----- -0.432 RESID 435 (W): ----- -0.458 ----- ----- ----- 0.287 RESID 436 (T): ----- -0.318 ----- ----- ----- 0.232 RESID 437 (E): ----- -0.797 ----- ----- ----- 0.029 RESID 438 (Y): ----- -0.195 ----- ----- ----- 0.660 RESID 439 (K): ----- 0.475 ----- ----- ----- -0.610 RESID 440 (T): ----- -0.111 ----- ----- ----- -0.117 RESID 441 (A): ----- -0.106 ----- ----- ----- 0.264 RESID 442 (D): ----- -0.037 ----- ----- ----- -0.128 RESID 443 (G): ----- ----- ----- ----- ----- -0.756 RESID 444 (K): ----- -0.428 ----- ----- ----- -0.706 RESID 445 (T): ----- -0.683 ----- ----- ----- 0.069 RESID 446 (Y): ----- 0.225 ----- ----- ----- 0.210 RESID 447 (Y): ----- 0.000 ----- ----- ----- -0.322 RESID 448 (Y): ----- -0.322 ----- ----- ----- -0.302 RESID 449 (N): ----- -0.179 ----- ----- ----- -0.136 RESID 450 (N): ----- -0.399 ----- ----- ----- -0.055 RESID 451 (R): ----- -0.226 ----- ----- ----- 0.158 RESID 452 (T): ----- -0.421 ----- ----- ----- -0.400 RESID 453 (E): ----- -0.296 -170.409 ----- ----- -0.064 RESID 454 (E): ----- ----- -169.407 -52.732 ----- -5.162 RESID 455 (S): ----- ----- -169.624 ----- ----- -5.246 RESID 456 (T): ----- ----- -169.137 -59.556 ----- -5.099 RESID 457 (W): ----- ----- -172.055 -54.453 ----- -5.349 RESID 458 (E): ----- ----- -173.470 -54.444 ----- -6.076 RESID 459 (K): ----- ----- -170.952 -53.536 ----- -7.146 RESID 460 (P): ----- ----- -173.235 -61.250 ----- ----- RESID 461 (Q): ----- ----- -172.962 -57.020 ----- -6.754 RESID 462 (E): ----- ----- -171.198 -54.774 ----- -6.748 RESID 463 (L): ----- ----- -171.214 -52.727 ----- -5.841 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 26 Average Difference: 0.200 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 171.248 ppm Count: 11 Average Difference: 171.242 +/- 1.541 ppm DATA CS_STAT_INFO CA RMS: 55.684 ppm Count: 9 Average Difference: 55.610 +/- 3.034 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: 3.091 ppm Count: 34 Average Difference: 1.652 +/- 2.652 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.679 -0.520 RESID 429 (A): H 8.092 8.092 8.202 -0.110 RESID 430 (T): HA 4.095 4.095 4.382 -0.287 RESID 430 (T): H 8.045 8.045 8.483 -0.438 RESID 431 (A): HA 4.148 4.148 4.641 -0.493 RESID 431 (A): H 8.170 8.170 8.374 -0.204 RESID 432 (V): HA 3.892 3.892 4.348 -0.456 RESID 432 (V): H 8.039 8.039 8.349 -0.310 RESID 433 (S): HA 4.294 4.294 4.679 -0.385 RESID 433 (S): H 8.221 8.221 8.320 -0.099 RESID 434 (E): HA 3.987 3.987 4.049 -0.062 RESID 434 (E): H 8.644 8.644 8.798 -0.154 RESID 435 (W): HA 5.114 5.114 5.662 -0.548 RESID 435 (W): H 8.059 8.059 7.852 0.207 RESID 436 (T): HA 4.327 4.327 4.739 -0.412 RESID 436 (T): H 9.307 9.307 9.185 0.122 RESID 437 (E): HA 4.182 4.182 5.049 -0.867 RESID 437 (E): H 8.375 8.375 8.306 0.069 RESID 438 (Y): HA 4.369 4.369 4.541 -0.172 RESID 438 (Y): H 8.435 8.435 7.853 0.582 RESID 439 (K): HA 5.254 5.254 4.685 0.569 RESID 439 (K): H 8.007 8.007 8.560 -0.553 RESID 440 (T): HA 4.594 4.594 4.669 -0.075 RESID 440 (T): H 9.086 9.086 9.167 -0.081 RESID 441 (A): HA 3.965 3.965 4.005 -0.040 RESID 441 (A): H 9.053 9.053 8.754 0.299 RESID 442 (D): HA 4.459 4.459 4.513 -0.054 RESID 442 (D): H 7.879 7.879 8.059 -0.180 RESID 443 (G): H 7.816 7.816 8.556 -0.740 RESID 444 (K): HA 4.357 4.357 4.773 -0.416 RESID 444 (K): H 7.732 7.732 7.711 0.021 RESID 445 (T): HA 4.780 4.780 5.450 -0.670 RESID 445 (T): H 8.542 8.542 8.474 0.068 RESID 446 (Y): HA 4.480 4.480 4.340 0.140 RESID 446 (Y): H 8.546 8.546 8.333 0.213 RESID 447 (Y): HA 4.961 4.961 4.975 -0.014 RESID 447 (Y): H 8.684 8.684 8.985 -0.301 RESID 448 (Y): HA 5.396 5.396 5.583 -0.187 RESID 448 (Y): H 9.194 9.194 9.556 -0.362 RESID 449 (N): HA 4.043 4.043 4.437 -0.394 RESID 449 (N): H 8.054 8.054 8.421 -0.367 RESID 450 (N): HA 3.981 3.981 4.519 -0.538 RESID 450 (N): H 8.328 8.328 8.608 -0.280 RESID 451 (R): HA 4.059 4.059 4.195 -0.136 RESID 451 (R): H 8.219 8.219 8.087 0.132 RESID 452 (T): HA 3.851 3.851 4.330 -0.479 RESID 452 (T): H 7.646 7.646 8.005 -0.359 RESID 453 (E): HA 3.422 3.422 3.373 0.049 RESID 453 (E): C 4.135 4.135 174.525 -170.390 RESID 453 (E): H 7.729 7.729 7.813 -0.084 RESID 454 (E): C 5.829 5.829 175.595 -169.766 RESID 454 (E): CA 1.924 1.924 55.298 -53.374 RESID 454 (E): H 2.058 2.058 7.204 -5.146 RESID 455 (S): C 4.621 4.621 174.295 -169.674 RESID 455 (S): H 3.492 3.492 8.701 -5.209 RESID 456 (T): C 4.780 4.780 174.038 -169.258 RESID 456 (T): CA 0.971 0.971 60.340 -59.369 RESID 456 (T): H 4.065 4.065 9.047 -4.982 RESID 457 (W): C 4.174 4.174 176.421 -172.247 RESID 457 (W): CA 2.966 2.966 57.131 -54.165 RESID 457 (W): H 3.421 3.421 8.814 -5.393 RESID 458 (E): C 2.500 2.500 175.874 -173.374 RESID 458 (E): CA 1.498 1.498 55.923 -54.425 RESID 458 (E): H 1.578 1.578 7.687 -6.109 RESID 459 (K): C 3.705 3.705 174.811 -171.106 RESID 459 (K): CA 1.155 1.155 53.187 -52.032 RESID 459 (K): H 1.242 1.242 8.368 -7.126 RESID 460 (P): C 3.566 3.566 177.356 -173.790 RESID 460 (P): CA 0.834 0.834 62.087 -61.253 RESID 461 (Q): C 3.933 3.933 177.617 -173.684 RESID 461 (Q): CA 1.733 1.733 59.087 -57.353 RESID 461 (Q): H 1.807 1.807 8.646 -6.839 RESID 462 (E): C 4.192 4.192 176.820 -172.628 RESID 462 (E): CA 1.780 1.780 58.328 -56.548 RESID 462 (E): H 1.843 1.843 8.442 -6.599 RESID 463 (L): C 3.750 3.750 174.439 -170.689 RESID 463 (L): CA 1.056 1.056 53.602 -52.546 RESID 463 (L): H 1.135 1.135 7.147 -6.012 N HA C CA CB H RESID 430 (T): ----- -0.287 ----- ----- ----- -0.438 RESID 431 (A): ----- -0.493 ----- ----- ----- -0.204 RESID 432 (V): ----- -0.456 ----- ----- ----- -0.310 RESID 433 (S): ----- -0.385 ----- ----- ----- -0.099 RESID 434 (E): ----- -0.062 ----- ----- ----- -0.154 RESID 435 (W): ----- -0.548 ----- ----- ----- 0.207 RESID 436 (T): ----- -0.412 ----- ----- ----- 0.122 RESID 437 (E): ----- -0.867 ----- ----- ----- 0.069 RESID 438 (Y): ----- -0.172 ----- ----- ----- 0.582 RESID 439 (K): ----- 0.569 ----- ----- ----- -0.553 RESID 440 (T): ----- -0.075 ----- ----- ----- -0.081 RESID 441 (A): ----- -0.040 ----- ----- ----- 0.299 RESID 442 (D): ----- -0.054 ----- ----- ----- -0.180 RESID 443 (G): ----- ----- ----- ----- ----- -0.740 RESID 444 (K): ----- -0.416 ----- ----- ----- 0.021 RESID 445 (T): ----- -0.670 ----- ----- ----- 0.068 RESID 446 (Y): ----- 0.140 ----- ----- ----- 0.213 RESID 447 (Y): ----- -0.014 ----- ----- ----- -0.301 RESID 448 (Y): ----- -0.187 ----- ----- ----- -0.362 RESID 449 (N): ----- -0.394 ----- ----- ----- -0.367 RESID 450 (N): ----- -0.538 ----- ----- ----- -0.280 RESID 451 (R): ----- -0.136 ----- ----- ----- 0.132 RESID 452 (T): ----- -0.479 ----- ----- ----- -0.359 RESID 453 (E): ----- 0.049 -170.390 ----- ----- -0.084 RESID 454 (E): ----- ----- -169.766 -53.374 ----- -5.146 RESID 455 (S): ----- ----- -169.674 ----- ----- -5.209 RESID 456 (T): ----- ----- -169.258 -59.369 ----- -4.982 RESID 457 (W): ----- ----- -172.247 -54.165 ----- -5.393 RESID 458 (E): ----- ----- -173.374 -54.425 ----- -6.109 RESID 459 (K): ----- ----- -171.106 -52.032 ----- -7.126 RESID 460 (P): ----- ----- -173.790 -61.253 ----- ----- RESID 461 (Q): ----- ----- -173.684 -57.353 ----- -6.839 RESID 462 (E): ----- ----- -172.628 -56.548 ----- -6.599 RESID 463 (L): ----- ----- -170.689 -52.546 ----- -6.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 26 Average Difference: 0.241 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 171.517 ppm Count: 11 Average Difference: 171.510 +/- 1.696 ppm DATA CS_STAT_INFO CA RMS: 55.754 ppm Count: 9 Average Difference: 55.674 +/- 3.173 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: 3.089 ppm Count: 34 Average Difference: 1.657 +/- 2.647 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.649 -0.490 RESID 429 (A): H 8.092 8.092 8.026 0.066 RESID 430 (T): HA 4.095 4.095 4.131 -0.036 RESID 430 (T): H 8.045 8.045 8.580 -0.535 RESID 431 (A): HA 4.148 4.148 4.638 -0.490 RESID 431 (A): H 8.170 8.170 8.527 -0.357 RESID 432 (V): HA 3.892 3.892 4.399 -0.507 RESID 432 (V): H 8.039 8.039 8.068 -0.029 RESID 433 (S): HA 4.294 4.294 4.760 -0.466 RESID 433 (S): H 8.221 8.221 7.949 0.272 RESID 434 (E): HA 3.987 3.987 4.363 -0.376 RESID 434 (E): H 8.644 8.644 9.405 -0.761 RESID 435 (W): HA 5.114 5.114 5.606 -0.492 RESID 435 (W): H 8.059 8.059 7.668 0.391 RESID 436 (T): HA 4.327 4.327 4.694 -0.367 RESID 436 (T): H 9.307 9.307 9.109 0.198 RESID 437 (E): HA 4.182 4.182 5.013 -0.831 RESID 437 (E): H 8.375 8.375 8.413 -0.038 RESID 438 (Y): HA 4.369 4.369 4.606 -0.237 RESID 438 (Y): H 8.435 8.435 7.802 0.633 RESID 439 (K): HA 5.254 5.254 4.774 0.480 RESID 439 (K): H 8.007 8.007 8.653 -0.646 RESID 440 (T): HA 4.594 4.594 4.669 -0.075 RESID 440 (T): H 9.086 9.086 9.258 -0.172 RESID 441 (A): HA 3.965 3.965 4.013 -0.048 RESID 441 (A): H 9.053 9.053 8.768 0.285 RESID 442 (D): HA 4.459 4.459 4.509 -0.050 RESID 442 (D): H 7.879 7.879 7.945 -0.066 RESID 443 (G): H 7.816 7.816 8.553 -0.737 RESID 444 (K): HA 4.357 4.357 4.766 -0.409 RESID 444 (K): H 7.732 7.732 7.644 0.088 RESID 445 (T): HA 4.780 4.780 5.416 -0.636 RESID 445 (T): H 8.542 8.542 8.397 0.145 RESID 446 (Y): HA 4.480 4.480 4.222 0.258 RESID 446 (Y): H 8.546 8.546 8.268 0.278 RESID 447 (Y): HA 4.961 4.961 5.122 -0.161 RESID 447 (Y): H 8.684 8.684 8.569 0.115 RESID 448 (Y): HA 5.396 5.396 5.602 -0.206 RESID 448 (Y): H 9.194 9.194 9.482 -0.288 RESID 449 (N): HA 4.043 4.043 4.159 -0.116 RESID 449 (N): H 8.054 8.054 8.070 -0.016 RESID 450 (N): HA 3.981 3.981 4.388 -0.407 RESID 450 (N): H 8.328 8.328 8.439 -0.111 RESID 451 (R): HA 4.059 4.059 4.344 -0.285 RESID 451 (R): H 8.219 8.219 7.897 0.322 RESID 452 (T): HA 3.851 3.851 4.356 -0.505 RESID 452 (T): H 7.646 7.646 7.819 -0.173 RESID 453 (E): HA 3.422 3.422 3.580 -0.158 RESID 453 (E): C 4.135 4.135 174.425 -170.290 RESID 453 (E): H 7.729 7.729 7.866 -0.137 RESID 454 (E): C 5.829 5.829 175.471 -169.642 RESID 454 (E): CA 1.924 1.924 55.385 -53.461 RESID 454 (E): H 2.058 2.058 7.122 -5.064 RESID 455 (S): C 4.621 4.621 174.306 -169.685 RESID 455 (S): H 3.492 3.492 8.834 -5.342 RESID 456 (T): C 4.780 4.780 173.737 -168.957 RESID 456 (T): CA 0.971 0.971 61.046 -60.075 RESID 456 (T): H 4.065 4.065 9.082 -5.017 RESID 457 (W): C 4.174 4.174 176.257 -172.083 RESID 457 (W): CA 2.966 2.966 57.142 -54.176 RESID 457 (W): H 3.421 3.421 8.816 -5.395 RESID 458 (E): C 2.500 2.500 176.144 -173.644 RESID 458 (E): CA 1.498 1.498 56.150 -54.651 RESID 458 (E): H 1.578 1.578 7.601 -6.023 RESID 459 (K): C 3.705 3.705 174.738 -171.033 RESID 459 (K): CA 1.155 1.155 54.896 -53.741 RESID 459 (K): H 1.242 1.242 8.410 -7.168 RESID 460 (P): C 3.566 3.566 176.861 -173.295 RESID 460 (P): CA 0.834 0.834 61.809 -60.975 RESID 461 (Q): C 3.933 3.933 177.159 -173.226 RESID 461 (Q): CA 1.733 1.733 58.641 -56.908 RESID 461 (Q): H 1.807 1.807 8.549 -6.742 RESID 462 (E): C 4.192 4.192 176.309 -172.117 RESID 462 (E): CA 1.780 1.780 57.139 -55.359 RESID 462 (E): H 1.843 1.843 8.422 -6.579 RESID 463 (L): C 3.750 3.750 175.100 -171.350 RESID 463 (L): CA 1.056 1.056 53.334 -52.278 RESID 463 (L): H 1.135 1.135 7.146 -6.011 N HA C CA CB H RESID 430 (T): ----- -0.036 ----- ----- ----- -0.535 RESID 431 (A): ----- -0.490 ----- ----- ----- -0.357 RESID 432 (V): ----- -0.507 ----- ----- ----- -0.029 RESID 433 (S): ----- -0.466 ----- ----- ----- 0.272 RESID 434 (E): ----- -0.376 ----- ----- ----- -0.761 RESID 435 (W): ----- -0.492 ----- ----- ----- 0.391 RESID 436 (T): ----- -0.367 ----- ----- ----- 0.198 RESID 437 (E): ----- -0.831 ----- ----- ----- -0.038 RESID 438 (Y): ----- -0.237 ----- ----- ----- 0.633 RESID 439 (K): ----- 0.480 ----- ----- ----- -0.646 RESID 440 (T): ----- -0.075 ----- ----- ----- -0.172 RESID 441 (A): ----- -0.048 ----- ----- ----- 0.285 RESID 442 (D): ----- -0.050 ----- ----- ----- -0.066 RESID 443 (G): ----- ----- ----- ----- ----- -0.737 RESID 444 (K): ----- -0.409 ----- ----- ----- 0.088 RESID 445 (T): ----- -0.636 ----- ----- ----- 0.145 RESID 446 (Y): ----- 0.258 ----- ----- ----- 0.278 RESID 447 (Y): ----- -0.161 ----- ----- ----- 0.115 RESID 448 (Y): ----- -0.206 ----- ----- ----- -0.288 RESID 449 (N): ----- -0.116 ----- ----- ----- -0.016 RESID 450 (N): ----- -0.407 ----- ----- ----- -0.111 RESID 451 (R): ----- -0.285 ----- ----- ----- 0.322 RESID 452 (T): ----- -0.505 ----- ----- ----- -0.173 RESID 453 (E): ----- -0.158 -170.290 ----- ----- -0.137 RESID 454 (E): ----- ----- -169.642 -53.461 ----- -5.064 RESID 455 (S): ----- ----- -169.685 ----- ----- -5.342 RESID 456 (T): ----- ----- -168.957 -60.075 ----- -5.017 RESID 457 (W): ----- ----- -172.083 -54.176 ----- -5.395 RESID 458 (E): ----- ----- -173.644 -54.651 ----- -6.023 RESID 459 (K): ----- ----- -171.033 -53.741 ----- -7.168 RESID 460 (P): ----- ----- -173.295 -60.975 ----- ----- RESID 461 (Q): ----- ----- -173.226 -56.908 ----- -6.742 RESID 462 (E): ----- ----- -172.117 -55.359 ----- -6.579 RESID 463 (L): ----- ----- -171.350 -52.278 ----- -6.011 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 26 Average Difference: 0.245 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 171.400 ppm Count: 11 Average Difference: 171.393 +/- 1.622 ppm DATA CS_STAT_INFO CA RMS: 55.808 ppm Count: 9 Average Difference: 55.736 +/- 3.011 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: 3.087 ppm Count: 34 Average Difference: 1.606 +/- 2.676 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.720 -0.561 RESID 429 (A): H 8.092 8.092 8.319 -0.227 RESID 430 (T): HA 4.095 4.095 4.282 -0.187 RESID 430 (T): H 8.045 8.045 8.484 -0.439 RESID 431 (A): HA 4.148 4.148 4.749 -0.601 RESID 431 (A): H 8.170 8.170 8.504 -0.334 RESID 432 (V): HA 3.892 3.892 4.263 -0.371 RESID 432 (V): H 8.039 8.039 8.232 -0.193 RESID 433 (S): HA 4.294 4.294 4.607 -0.313 RESID 433 (S): H 8.221 8.221 8.394 -0.173 RESID 434 (E): HA 3.987 3.987 4.045 -0.058 RESID 434 (E): H 8.644 8.644 9.077 -0.433 RESID 435 (W): HA 5.114 5.114 5.571 -0.457 RESID 435 (W): H 8.059 8.059 7.910 0.149 RESID 436 (T): HA 4.327 4.327 4.697 -0.370 RESID 436 (T): H 9.307 9.307 9.106 0.201 RESID 437 (E): HA 4.182 4.182 4.865 -0.683 RESID 437 (E): H 8.375 8.375 8.547 -0.172 RESID 438 (Y): HA 4.369 4.369 4.524 -0.155 RESID 438 (Y): H 8.435 8.435 8.094 0.341 RESID 439 (K): HA 5.254 5.254 4.756 0.498 RESID 439 (K): H 8.007 8.007 8.631 -0.624 RESID 440 (T): HA 4.594 4.594 4.688 -0.094 RESID 440 (T): H 9.086 9.086 9.275 -0.189 RESID 441 (A): HA 3.965 3.965 3.994 -0.029 RESID 441 (A): H 9.053 9.053 8.747 0.306 RESID 442 (D): HA 4.459 4.459 4.528 -0.069 RESID 442 (D): H 7.879 7.879 7.988 -0.109 RESID 443 (G): H 7.816 7.816 8.780 -0.964 RESID 444 (K): HA 4.357 4.357 4.751 -0.394 RESID 444 (K): H 7.732 7.732 7.681 0.051 RESID 445 (T): HA 4.780 4.780 5.433 -0.653 RESID 445 (T): H 8.542 8.542 8.425 0.117 RESID 446 (Y): HA 4.480 4.480 4.133 0.347 RESID 446 (Y): H 8.546 8.546 8.279 0.267 RESID 447 (Y): HA 4.961 4.961 4.998 -0.037 RESID 447 (Y): H 8.684 8.684 8.991 -0.307 RESID 448 (Y): HA 5.396 5.396 5.753 -0.357 RESID 448 (Y): H 9.194 9.194 9.436 -0.242 RESID 449 (N): HA 4.043 4.043 4.308 -0.265 RESID 449 (N): H 8.054 8.054 8.377 -0.323 RESID 450 (N): HA 3.981 3.981 4.560 -0.579 RESID 450 (N): H 8.328 8.328 8.282 0.046 RESID 451 (R): HA 4.059 4.059 4.334 -0.275 RESID 451 (R): H 8.219 8.219 8.395 -0.176 RESID 452 (T): HA 3.851 3.851 4.429 -0.578 RESID 452 (T): H 7.646 7.646 7.709 -0.063 RESID 453 (E): HA 3.422 3.422 3.687 -0.265 RESID 453 (E): C 4.135 4.135 174.655 -170.520 RESID 453 (E): H 7.729 7.729 7.762 -0.033 RESID 454 (E): C 5.829 5.829 175.292 -169.463 RESID 454 (E): CA 1.924 1.924 54.925 -53.001 RESID 454 (E): H 2.058 2.058 7.264 -5.206 RESID 455 (S): C 4.621 4.621 174.300 -169.679 RESID 455 (S): H 3.492 3.492 8.717 -5.225 RESID 456 (T): C 4.780 4.780 174.111 -169.331 RESID 456 (T): CA 0.971 0.971 60.093 -59.122 RESID 456 (T): H 4.065 4.065 9.070 -5.005 RESID 457 (W): C 4.174 4.174 176.022 -171.848 RESID 457 (W): CA 2.966 2.966 57.392 -54.426 RESID 457 (W): H 3.421 3.421 8.906 -5.485 RESID 458 (E): C 2.500 2.500 176.232 -173.732 RESID 458 (E): CA 1.498 1.498 55.634 -54.136 RESID 458 (E): H 1.578 1.578 7.661 -6.083 RESID 459 (K): C 3.705 3.705 174.764 -171.059 RESID 459 (K): CA 1.155 1.155 54.591 -53.436 RESID 459 (K): H 1.242 1.242 8.553 -7.311 RESID 460 (P): C 3.566 3.566 177.569 -174.003 RESID 460 (P): CA 0.834 0.834 62.126 -61.292 RESID 461 (Q): C 3.933 3.933 177.780 -173.847 RESID 461 (Q): CA 1.733 1.733 58.995 -57.262 RESID 461 (Q): H 1.807 1.807 8.810 -7.003 RESID 462 (E): C 4.192 4.192 176.083 -171.891 RESID 462 (E): CA 1.780 1.780 57.930 -56.150 RESID 462 (E): H 1.843 1.843 8.234 -6.391 RESID 463 (L): C 3.750 3.750 174.239 -170.489 RESID 463 (L): CA 1.056 1.056 54.281 -53.225 RESID 463 (L): H 1.135 1.135 7.343 -6.208 N HA C CA CB H RESID 430 (T): ----- -0.187 ----- ----- ----- -0.439 RESID 431 (A): ----- -0.601 ----- ----- ----- -0.334 RESID 432 (V): ----- -0.371 ----- ----- ----- -0.193 RESID 433 (S): ----- -0.313 ----- ----- ----- -0.173 RESID 434 (E): ----- -0.058 ----- ----- ----- -0.433 RESID 435 (W): ----- -0.457 ----- ----- ----- 0.149 RESID 436 (T): ----- -0.370 ----- ----- ----- 0.201 RESID 437 (E): ----- -0.683 ----- ----- ----- -0.172 RESID 438 (Y): ----- -0.155 ----- ----- ----- 0.341 RESID 439 (K): ----- 0.498 ----- ----- ----- -0.624 RESID 440 (T): ----- -0.094 ----- ----- ----- -0.189 RESID 441 (A): ----- -0.029 ----- ----- ----- 0.306 RESID 442 (D): ----- -0.069 ----- ----- ----- -0.109 RESID 443 (G): ----- ----- ----- ----- ----- -0.964 RESID 444 (K): ----- -0.394 ----- ----- ----- 0.051 RESID 445 (T): ----- -0.653 ----- ----- ----- 0.117 RESID 446 (Y): ----- 0.347 ----- ----- ----- 0.267 RESID 447 (Y): ----- -0.037 ----- ----- ----- -0.307 RESID 448 (Y): ----- -0.357 ----- ----- ----- -0.242 RESID 449 (N): ----- -0.265 ----- ----- ----- -0.323 RESID 450 (N): ----- -0.579 ----- ----- ----- 0.046 RESID 451 (R): ----- -0.275 ----- ----- ----- -0.176 RESID 452 (T): ----- -0.578 ----- ----- ----- -0.063 RESID 453 (E): ----- -0.265 -170.520 ----- ----- -0.033 RESID 454 (E): ----- ----- -169.463 -53.001 ----- -5.206 RESID 455 (S): ----- ----- -169.679 ----- ----- -5.225 RESID 456 (T): ----- ----- -169.331 -59.122 ----- -5.005 RESID 457 (W): ----- ----- -171.848 -54.426 ----- -5.485 RESID 458 (E): ----- ----- -173.732 -54.136 ----- -6.083 RESID 459 (K): ----- ----- -171.059 -53.436 ----- -7.311 RESID 460 (P): ----- ----- -174.003 -61.292 ----- ----- RESID 461 (Q): ----- ----- -173.847 -57.262 ----- -7.003 RESID 462 (E): ----- ----- -171.891 -56.150 ----- -6.391 RESID 463 (L): ----- ----- -170.489 -53.225 ----- -6.208 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 26 Average Difference: 0.240 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 171.450 ppm Count: 11 Average Difference: 171.442 +/- 1.770 ppm DATA CS_STAT_INFO CA RMS: 55.851 ppm Count: 9 Average Difference: 55.783 +/- 2.919 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: 3.121 ppm Count: 34 Average Difference: 1.689 +/- 2.663 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.547 -0.388 RESID 429 (A): H 8.092 8.092 7.999 0.093 RESID 430 (T): HA 4.095 4.095 4.573 -0.478 RESID 430 (T): H 8.045 8.045 8.294 -0.249 RESID 431 (A): HA 4.148 4.148 4.731 -0.583 RESID 431 (A): H 8.170 8.170 8.389 -0.219 RESID 432 (V): HA 3.892 3.892 4.419 -0.527 RESID 432 (V): H 8.039 8.039 8.317 -0.278 RESID 433 (S): HA 4.294 4.294 4.711 -0.417 RESID 433 (S): H 8.221 8.221 8.524 -0.303 RESID 434 (E): HA 3.987 3.987 4.225 -0.238 RESID 434 (E): H 8.644 8.644 9.012 -0.368 RESID 435 (W): HA 5.114 5.114 5.653 -0.539 RESID 435 (W): H 8.059 8.059 7.839 0.220 RESID 436 (T): HA 4.327 4.327 4.661 -0.334 RESID 436 (T): H 9.307 9.307 9.074 0.233 RESID 437 (E): HA 4.182 4.182 5.061 -0.879 RESID 437 (E): H 8.375 8.375 8.438 -0.063 RESID 438 (Y): HA 4.369 4.369 4.526 -0.157 RESID 438 (Y): H 8.435 8.435 7.731 0.704 RESID 439 (K): HA 5.254 5.254 4.729 0.525 RESID 439 (K): H 8.007 8.007 8.626 -0.619 RESID 440 (T): HA 4.594 4.594 4.672 -0.078 RESID 440 (T): H 9.086 9.086 9.206 -0.120 RESID 441 (A): HA 3.965 3.965 4.001 -0.036 RESID 441 (A): H 9.053 9.053 8.784 0.269 RESID 442 (D): HA 4.459 4.459 4.512 -0.053 RESID 442 (D): H 7.879 7.879 7.935 -0.056 RESID 443 (G): H 7.816 7.816 8.440 -0.624 RESID 444 (K): HA 4.357 4.357 4.786 -0.429 RESID 444 (K): H 7.732 7.732 7.660 0.072 RESID 445 (T): HA 4.780 4.780 5.339 -0.559 RESID 445 (T): H 8.542 8.542 8.410 0.132 RESID 446 (Y): HA 4.480 4.480 4.145 0.335 RESID 446 (Y): H 8.546 8.546 7.997 0.549 RESID 447 (Y): HA 4.961 4.961 5.212 -0.251 RESID 447 (Y): H 8.684 8.684 8.812 -0.128 RESID 448 (Y): HA 5.396 5.396 5.769 -0.373 RESID 448 (Y): H 9.194 9.194 9.497 -0.303 RESID 449 (N): HA 4.043 4.043 4.182 -0.139 RESID 449 (N): H 8.054 8.054 8.214 -0.160 RESID 450 (N): HA 3.981 3.981 4.477 -0.496 RESID 450 (N): H 8.328 8.328 8.428 -0.100 RESID 451 (R): HA 4.059 4.059 4.338 -0.279 RESID 451 (R): H 8.219 8.219 8.390 -0.172 RESID 452 (T): HA 3.851 3.851 4.256 -0.405 RESID 452 (T): H 7.646 7.646 8.223 -0.577 RESID 453 (E): HA 3.422 3.422 3.661 -0.239 RESID 453 (E): C 4.135 4.135 174.441 -170.306 RESID 453 (E): H 7.729 7.729 7.741 -0.012 RESID 454 (E): C 5.829 5.829 175.133 -169.304 RESID 454 (E): CA 1.924 1.924 54.534 -52.610 RESID 454 (E): H 2.058 2.058 7.261 -5.203 RESID 455 (S): C 4.621 4.621 174.118 -169.497 RESID 455 (S): H 3.492 3.492 8.754 -5.262 RESID 456 (T): C 4.780 4.780 173.781 -169.001 RESID 456 (T): CA 0.971 0.971 60.760 -59.789 RESID 456 (T): H 4.065 4.065 9.185 -5.120 RESID 457 (W): C 4.174 4.174 176.250 -172.076 RESID 457 (W): CA 2.966 2.966 57.183 -54.217 RESID 457 (W): H 3.421 3.421 8.759 -5.338 RESID 458 (E): C 2.500 2.500 176.164 -173.664 RESID 458 (E): CA 1.498 1.498 55.823 -54.325 RESID 458 (E): H 1.578 1.578 7.728 -6.150 RESID 459 (K): C 3.705 3.705 174.868 -171.163 RESID 459 (K): CA 1.155 1.155 54.094 -52.939 RESID 459 (K): H 1.242 1.242 8.394 -7.152 RESID 460 (P): C 3.566 3.566 177.220 -173.654 RESID 460 (P): CA 0.834 0.834 62.510 -61.676 RESID 461 (Q): C 3.933 3.933 177.414 -173.481 RESID 461 (Q): CA 1.733 1.733 59.196 -57.463 RESID 461 (Q): H 1.807 1.807 8.520 -6.713 RESID 462 (E): C 4.192 4.192 176.537 -172.345 RESID 462 (E): CA 1.780 1.780 57.655 -55.875 RESID 462 (E): H 1.843 1.843 8.341 -6.498 RESID 463 (L): C 3.750 3.750 174.636 -170.886 RESID 463 (L): CA 1.056 1.056 54.249 -53.193 RESID 463 (L): H 1.135 1.135 7.375 -6.240 N HA C CA CB H RESID 430 (T): ----- -0.478 ----- ----- ----- -0.249 RESID 431 (A): ----- -0.583 ----- ----- ----- -0.219 RESID 432 (V): ----- -0.527 ----- ----- ----- -0.278 RESID 433 (S): ----- -0.417 ----- ----- ----- -0.303 RESID 434 (E): ----- -0.238 ----- ----- ----- -0.368 RESID 435 (W): ----- -0.539 ----- ----- ----- 0.220 RESID 436 (T): ----- -0.334 ----- ----- ----- 0.233 RESID 437 (E): ----- -0.879 ----- ----- ----- -0.063 RESID 438 (Y): ----- -0.157 ----- ----- ----- 0.704 RESID 439 (K): ----- 0.525 ----- ----- ----- -0.619 RESID 440 (T): ----- -0.078 ----- ----- ----- -0.120 RESID 441 (A): ----- -0.036 ----- ----- ----- 0.269 RESID 442 (D): ----- -0.053 ----- ----- ----- -0.056 RESID 443 (G): ----- ----- ----- ----- ----- -0.624 RESID 444 (K): ----- -0.429 ----- ----- ----- 0.072 RESID 445 (T): ----- -0.559 ----- ----- ----- 0.132 RESID 446 (Y): ----- 0.335 ----- ----- ----- 0.549 RESID 447 (Y): ----- -0.251 ----- ----- ----- -0.128 RESID 448 (Y): ----- -0.373 ----- ----- ----- -0.303 RESID 449 (N): ----- -0.139 ----- ----- ----- -0.160 RESID 450 (N): ----- -0.496 ----- ----- ----- -0.100 RESID 451 (R): ----- -0.279 ----- ----- ----- -0.172 RESID 452 (T): ----- -0.405 ----- ----- ----- -0.577 RESID 453 (E): ----- -0.239 -170.306 ----- ----- -0.012 RESID 454 (E): ----- ----- -169.304 -52.610 ----- -5.203 RESID 455 (S): ----- ----- -169.497 ----- ----- -5.262 RESID 456 (T): ----- ----- -169.001 -59.789 ----- -5.120 RESID 457 (W): ----- ----- -172.076 -54.217 ----- -5.338 RESID 458 (E): ----- ----- -173.664 -54.325 ----- -6.150 RESID 459 (K): ----- ----- -171.163 -52.939 ----- -7.152 RESID 460 (P): ----- ----- -173.654 -61.676 ----- ----- RESID 461 (Q): ----- ----- -173.481 -57.463 ----- -6.713 RESID 462 (E): ----- ----- -172.345 -55.875 ----- -6.498 RESID 463 (L): ----- ----- -170.886 -53.193 ----- -6.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 26 Average Difference: 0.264 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 171.406 ppm Count: 11 Average Difference: 171.398 +/- 1.766 ppm DATA CS_STAT_INFO CA RMS: 55.870 ppm Count: 9 Average Difference: 55.787 +/- 3.222 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: 3.103 ppm Count: 34 Average Difference: 1.640 +/- 2.674 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.707 -0.548 RESID 429 (A): H 8.092 8.092 8.231 -0.139 RESID 430 (T): HA 4.095 4.095 4.281 -0.186 RESID 430 (T): H 8.045 8.045 8.368 -0.323 RESID 431 (A): HA 4.148 4.148 4.493 -0.345 RESID 431 (A): H 8.170 8.170 8.604 -0.434 RESID 432 (V): HA 3.892 3.892 4.572 -0.680 RESID 432 (V): H 8.039 8.039 7.769 0.270 RESID 433 (S): HA 4.294 4.294 4.403 -0.109 RESID 433 (S): H 8.221 8.221 8.207 0.014 RESID 434 (E): HA 3.987 3.987 4.296 -0.309 RESID 434 (E): H 8.644 8.644 9.028 -0.384 RESID 435 (W): HA 5.114 5.114 5.581 -0.467 RESID 435 (W): H 8.059 8.059 7.679 0.380 RESID 436 (T): HA 4.327 4.327 4.685 -0.358 RESID 436 (T): H 9.307 9.307 9.162 0.145 RESID 437 (E): HA 4.182 4.182 5.133 -0.951 RESID 437 (E): H 8.375 8.375 8.410 -0.035 RESID 438 (Y): HA 4.369 4.369 4.549 -0.180 RESID 438 (Y): H 8.435 8.435 7.843 0.592 RESID 439 (K): HA 5.254 5.254 4.726 0.528 RESID 439 (K): H 8.007 8.007 8.606 -0.599 RESID 440 (T): HA 4.594 4.594 4.670 -0.076 RESID 440 (T): H 9.086 9.086 9.172 -0.086 RESID 441 (A): HA 3.965 3.965 4.000 -0.035 RESID 441 (A): H 9.053 9.053 8.784 0.269 RESID 442 (D): HA 4.459 4.459 4.516 -0.057 RESID 442 (D): H 7.879 7.879 8.046 -0.167 RESID 443 (G): H 7.816 7.816 8.659 -0.843 RESID 444 (K): HA 4.357 4.357 4.775 -0.418 RESID 444 (K): H 7.732 7.732 7.725 0.007 RESID 445 (T): HA 4.780 4.780 5.337 -0.557 RESID 445 (T): H 8.542 8.542 8.469 0.073 RESID 446 (Y): HA 4.480 4.480 3.892 0.588 RESID 446 (Y): H 8.546 8.546 8.181 0.365 RESID 447 (Y): HA 4.961 4.961 5.120 -0.159 RESID 447 (Y): H 8.684 8.684 8.906 -0.222 RESID 448 (Y): HA 5.396 5.396 5.854 -0.458 RESID 448 (Y): H 9.194 9.194 9.482 -0.288 RESID 449 (N): HA 4.043 4.043 4.298 -0.255 RESID 449 (N): H 8.054 8.054 8.214 -0.160 RESID 450 (N): HA 3.981 3.981 4.542 -0.561 RESID 450 (N): H 8.328 8.328 8.381 -0.053 RESID 451 (R): HA 4.059 4.059 4.268 -0.209 RESID 451 (R): H 8.219 8.219 7.867 0.352 RESID 452 (T): HA 3.851 3.851 4.142 -0.291 RESID 452 (T): H 7.646 7.646 8.108 -0.462 RESID 453 (E): HA 3.422 3.422 3.493 -0.071 RESID 453 (E): C 4.135 4.135 174.702 -170.567 RESID 453 (E): H 7.729 7.729 7.991 -0.262 RESID 454 (E): C 5.829 5.829 174.835 -169.006 RESID 454 (E): CA 1.924 1.924 53.941 -52.017 RESID 454 (E): H 2.058 2.058 7.311 -5.253 RESID 455 (S): C 4.621 4.621 173.870 -169.249 RESID 455 (S): H 3.492 3.492 8.834 -5.342 RESID 456 (T): C 4.780 4.780 174.002 -169.222 RESID 456 (T): CA 0.971 0.971 59.515 -58.544 RESID 456 (T): H 4.065 4.065 9.081 -5.016 RESID 457 (W): C 4.174 4.174 175.872 -171.698 RESID 457 (W): CA 2.966 2.966 56.891 -53.925 RESID 457 (W): H 3.421 3.421 8.903 -5.482 RESID 458 (E): C 2.500 2.500 175.975 -173.475 RESID 458 (E): CA 1.498 1.498 55.511 -54.013 RESID 458 (E): H 1.578 1.578 7.637 -6.059 RESID 459 (K): C 3.705 3.705 174.744 -171.039 RESID 459 (K): CA 1.155 1.155 55.013 -53.858 RESID 459 (K): H 1.242 1.242 8.499 -7.257 RESID 460 (P): C 3.566 3.566 176.921 -173.355 RESID 460 (P): CA 0.834 0.834 62.010 -61.176 RESID 461 (Q): C 3.933 3.933 177.232 -173.299 RESID 461 (Q): CA 1.733 1.733 58.642 -56.910 RESID 461 (Q): H 1.807 1.807 8.623 -6.816 RESID 462 (E): C 4.192 4.192 176.511 -172.319 RESID 462 (E): CA 1.780 1.780 56.671 -54.891 RESID 462 (E): H 1.843 1.843 8.447 -6.604 RESID 463 (L): C 3.750 3.750 175.437 -171.687 RESID 463 (L): CA 1.056 1.056 53.381 -52.325 RESID 463 (L): H 1.135 1.135 7.379 -6.244 N HA C CA CB H RESID 430 (T): ----- -0.186 ----- ----- ----- -0.323 RESID 431 (A): ----- -0.345 ----- ----- ----- -0.434 RESID 432 (V): ----- -0.680 ----- ----- ----- 0.270 RESID 433 (S): ----- -0.109 ----- ----- ----- 0.014 RESID 434 (E): ----- -0.309 ----- ----- ----- -0.384 RESID 435 (W): ----- -0.467 ----- ----- ----- 0.380 RESID 436 (T): ----- -0.358 ----- ----- ----- 0.145 RESID 437 (E): ----- -0.951 ----- ----- ----- -0.035 RESID 438 (Y): ----- -0.180 ----- ----- ----- 0.592 RESID 439 (K): ----- 0.528 ----- ----- ----- -0.599 RESID 440 (T): ----- -0.076 ----- ----- ----- -0.086 RESID 441 (A): ----- -0.035 ----- ----- ----- 0.269 RESID 442 (D): ----- -0.057 ----- ----- ----- -0.167 RESID 443 (G): ----- ----- ----- ----- ----- -0.843 RESID 444 (K): ----- -0.418 ----- ----- ----- 0.007 RESID 445 (T): ----- -0.557 ----- ----- ----- 0.073 RESID 446 (Y): ----- 0.588 ----- ----- ----- 0.365 RESID 447 (Y): ----- -0.159 ----- ----- ----- -0.222 RESID 448 (Y): ----- -0.458 ----- ----- ----- -0.288 RESID 449 (N): ----- -0.255 ----- ----- ----- -0.160 RESID 450 (N): ----- -0.561 ----- ----- ----- -0.053 RESID 451 (R): ----- -0.209 ----- ----- ----- 0.352 RESID 452 (T): ----- -0.291 ----- ----- ----- -0.462 RESID 453 (E): ----- -0.071 -170.567 ----- ----- -0.262 RESID 454 (E): ----- ----- -169.006 -52.017 ----- -5.253 RESID 455 (S): ----- ----- -169.249 ----- ----- -5.342 RESID 456 (T): ----- ----- -169.222 -58.544 ----- -5.016 RESID 457 (W): ----- ----- -171.698 -53.925 ----- -5.482 RESID 458 (E): ----- ----- -173.475 -54.013 ----- -6.059 RESID 459 (K): ----- ----- -171.039 -53.858 ----- -7.257 RESID 460 (P): ----- ----- -173.355 -61.176 ----- ----- RESID 461 (Q): ----- ----- -173.299 -56.910 ----- -6.816 RESID 462 (E): ----- ----- -172.319 -54.891 ----- -6.604 RESID 463 (L): ----- ----- -171.687 -52.325 ----- -6.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 26 Average Difference: 0.224 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 171.364 ppm Count: 11 Average Difference: 171.356 +/- 1.693 ppm DATA CS_STAT_INFO CA RMS: 55.369 ppm Count: 9 Average Difference: 55.295 +/- 3.022 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: 3.128 ppm Count: 34 Average Difference: 1.649 +/- 2.698 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.376 -0.217 RESID 429 (A): H 8.092 8.092 9.571 -1.479 RESID 430 (T): HA 4.095 4.095 4.391 -0.296 RESID 430 (T): H 8.045 8.045 8.020 0.025 RESID 431 (A): HA 4.148 4.148 4.710 -0.562 RESID 431 (A): H 8.170 8.170 8.414 -0.244 RESID 432 (V): HA 3.892 3.892 4.548 -0.656 RESID 432 (V): H 8.039 8.039 8.553 -0.514 RESID 433 (S): HA 4.294 4.294 4.638 -0.344 RESID 433 (S): H 8.221 8.221 8.240 -0.019 RESID 434 (E): HA 3.987 3.987 3.877 0.110 RESID 434 (E): H 8.644 8.644 8.729 -0.085 RESID 435 (W): HA 5.114 5.114 5.639 -0.525 RESID 435 (W): H 8.059 8.059 7.882 0.177 RESID 436 (T): HA 4.327 4.327 4.629 -0.302 RESID 436 (T): H 9.307 9.307 9.120 0.187 RESID 437 (E): HA 4.182 4.182 4.997 -0.815 RESID 437 (E): H 8.375 8.375 8.405 -0.030 RESID 438 (Y): HA 4.369 4.369 4.540 -0.171 RESID 438 (Y): H 8.435 8.435 7.655 0.780 RESID 439 (K): HA 5.254 5.254 4.787 0.467 RESID 439 (K): H 8.007 8.007 8.639 -0.632 RESID 440 (T): HA 4.594 4.594 4.737 -0.143 RESID 440 (T): H 9.086 9.086 9.197 -0.111 RESID 441 (A): HA 3.965 3.965 4.030 -0.065 RESID 441 (A): H 9.053 9.053 8.770 0.283 RESID 442 (D): HA 4.459 4.459 4.515 -0.056 RESID 442 (D): H 7.879 7.879 8.020 -0.141 RESID 443 (G): H 7.816 7.816 8.629 -0.813 RESID 444 (K): HA 4.357 4.357 4.779 -0.422 RESID 444 (K): H 7.732 7.732 7.646 0.086 RESID 445 (T): HA 4.780 4.780 5.358 -0.578 RESID 445 (T): H 8.542 8.542 8.469 0.073 RESID 446 (Y): HA 4.480 4.480 4.119 0.361 RESID 446 (Y): H 8.546 8.546 8.136 0.410 RESID 447 (Y): HA 4.961 4.961 5.100 -0.139 RESID 447 (Y): H 8.684 8.684 9.061 -0.377 RESID 448 (Y): HA 5.396 5.396 5.731 -0.335 RESID 448 (Y): H 9.194 9.194 9.442 -0.248 RESID 449 (N): HA 4.043 4.043 4.334 -0.291 RESID 449 (N): H 8.054 8.054 8.369 -0.315 RESID 450 (N): HA 3.981 3.981 4.528 -0.547 RESID 450 (N): H 8.328 8.328 8.488 -0.160 RESID 451 (R): HA 4.059 4.059 4.394 -0.335 RESID 451 (R): H 8.219 8.219 8.091 0.128 RESID 452 (T): HA 3.851 3.851 4.440 -0.589 RESID 452 (T): H 7.646 7.646 7.534 0.112 RESID 453 (E): HA 3.422 3.422 3.512 -0.090 RESID 453 (E): C 4.135 4.135 174.453 -170.318 RESID 453 (E): H 7.729 7.729 7.913 -0.184 RESID 454 (E): C 5.829 5.829 175.589 -169.760 RESID 454 (E): CA 1.924 1.924 55.243 -53.319 RESID 454 (E): H 2.058 2.058 7.214 -5.156 RESID 455 (S): C 4.621 4.621 174.000 -169.379 RESID 455 (S): H 3.492 3.492 8.904 -5.412 RESID 456 (T): C 4.780 4.780 174.078 -169.298 RESID 456 (T): CA 0.971 0.971 60.258 -59.288 RESID 456 (T): H 4.065 4.065 9.041 -4.976 RESID 457 (W): C 4.174 4.174 176.033 -171.859 RESID 457 (W): CA 2.966 2.966 56.817 -53.851 RESID 457 (W): H 3.421 3.421 8.824 -5.403 RESID 458 (E): C 2.500 2.500 175.954 -173.454 RESID 458 (E): CA 1.498 1.498 55.613 -54.115 RESID 458 (E): H 1.578 1.578 7.660 -6.082 RESID 459 (K): C 3.705 3.705 174.601 -170.896 RESID 459 (K): CA 1.155 1.155 54.408 -53.253 RESID 459 (K): H 1.242 1.242 8.451 -7.209 RESID 460 (P): C 3.566 3.566 176.809 -173.243 RESID 460 (P): CA 0.834 0.834 62.200 -61.366 RESID 461 (Q): C 3.933 3.933 177.465 -173.532 RESID 461 (Q): CA 1.733 1.733 58.740 -57.007 RESID 461 (Q): H 1.807 1.807 8.598 -6.791 RESID 462 (E): C 4.192 4.192 176.383 -172.191 RESID 462 (E): CA 1.780 1.780 57.832 -56.052 RESID 462 (E): H 1.843 1.843 8.652 -6.809 RESID 463 (L): C 3.750 3.750 175.022 -171.272 RESID 463 (L): CA 1.056 1.056 53.666 -52.610 RESID 463 (L): H 1.135 1.135 7.414 -6.279 N HA C CA CB H RESID 430 (T): ----- -0.296 ----- ----- ----- 0.025 RESID 431 (A): ----- -0.562 ----- ----- ----- -0.244 RESID 432 (V): ----- -0.656 ----- ----- ----- -0.514 RESID 433 (S): ----- -0.344 ----- ----- ----- -0.019 RESID 434 (E): ----- 0.110 ----- ----- ----- -0.085 RESID 435 (W): ----- -0.525 ----- ----- ----- 0.177 RESID 436 (T): ----- -0.302 ----- ----- ----- 0.187 RESID 437 (E): ----- -0.815 ----- ----- ----- -0.030 RESID 438 (Y): ----- -0.171 ----- ----- ----- 0.780 RESID 439 (K): ----- 0.467 ----- ----- ----- -0.632 RESID 440 (T): ----- -0.143 ----- ----- ----- -0.111 RESID 441 (A): ----- -0.065 ----- ----- ----- 0.283 RESID 442 (D): ----- -0.056 ----- ----- ----- -0.141 RESID 443 (G): ----- ----- ----- ----- ----- -0.813 RESID 444 (K): ----- -0.422 ----- ----- ----- 0.086 RESID 445 (T): ----- -0.578 ----- ----- ----- 0.073 RESID 446 (Y): ----- 0.361 ----- ----- ----- 0.410 RESID 447 (Y): ----- -0.139 ----- ----- ----- -0.377 RESID 448 (Y): ----- -0.335 ----- ----- ----- -0.248 RESID 449 (N): ----- -0.291 ----- ----- ----- -0.315 RESID 450 (N): ----- -0.547 ----- ----- ----- -0.160 RESID 451 (R): ----- -0.335 ----- ----- ----- 0.128 RESID 452 (T): ----- -0.589 ----- ----- ----- 0.112 RESID 453 (E): ----- -0.090 -170.318 ----- ----- -0.184 RESID 454 (E): ----- ----- -169.760 -53.319 ----- -5.156 RESID 455 (S): ----- ----- -169.379 ----- ----- -5.412 RESID 456 (T): ----- ----- -169.298 -59.288 ----- -4.976 RESID 457 (W): ----- ----- -171.859 -53.851 ----- -5.403 RESID 458 (E): ----- ----- -173.454 -54.115 ----- -6.082 RESID 459 (K): ----- ----- -170.896 -53.253 ----- -7.209 RESID 460 (P): ----- ----- -173.243 -61.366 ----- ----- RESID 461 (Q): ----- ----- -173.532 -57.007 ----- -6.791 RESID 462 (E): ----- ----- -172.191 -56.052 ----- -6.809 RESID 463 (L): ----- ----- -171.272 -52.610 ----- -6.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 26 Average Difference: 0.239 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 171.389 ppm Count: 11 Average Difference: 171.382 +/- 1.601 ppm DATA CS_STAT_INFO CA RMS: 55.725 ppm Count: 9 Average Difference: 55.651 +/- 3.040 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: 3.142 ppm Count: 34 Average Difference: 1.683 +/- 2.693 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.312 -0.153 RESID 429 (A): H 8.092 8.092 8.023 0.069 RESID 430 (T): HA 4.095 4.095 4.410 -0.315 RESID 430 (T): H 8.045 8.045 8.078 -0.033 RESID 431 (A): HA 4.148 4.148 4.164 -0.016 RESID 431 (A): H 8.170 8.170 8.271 -0.101 RESID 432 (V): HA 3.892 3.892 4.106 -0.214 RESID 432 (V): H 8.039 8.039 8.220 -0.181 RESID 433 (S): HA 4.294 4.294 4.717 -0.423 RESID 433 (S): H 8.221 8.221 7.959 0.262 RESID 434 (E): HA 3.987 3.987 4.652 -0.665 RESID 434 (E): H 8.644 8.644 8.831 -0.187 RESID 435 (W): HA 5.114 5.114 5.747 -0.633 RESID 435 (W): H 8.059 8.059 7.865 0.194 RESID 436 (T): HA 4.327 4.327 4.683 -0.356 RESID 436 (T): H 9.307 9.307 9.186 0.121 RESID 437 (E): HA 4.182 4.182 4.880 -0.698 RESID 437 (E): H 8.375 8.375 8.449 -0.074 RESID 438 (Y): HA 4.369 4.369 4.586 -0.217 RESID 438 (Y): H 8.435 8.435 8.222 0.213 RESID 439 (K): HA 5.254 5.254 4.720 0.534 RESID 439 (K): H 8.007 8.007 8.608 -0.601 RESID 440 (T): HA 4.594 4.594 4.644 -0.050 RESID 440 (T): H 9.086 9.086 9.139 -0.053 RESID 441 (A): HA 3.965 3.965 3.992 -0.027 RESID 441 (A): H 9.053 9.053 8.774 0.279 RESID 442 (D): HA 4.459 4.459 4.494 -0.035 RESID 442 (D): H 7.879 7.879 7.975 -0.096 RESID 443 (G): H 7.816 7.816 8.580 -0.764 RESID 444 (K): HA 4.357 4.357 4.789 -0.432 RESID 444 (K): H 7.732 7.732 7.691 0.041 RESID 445 (T): HA 4.780 4.780 5.289 -0.509 RESID 445 (T): H 8.542 8.542 8.464 0.078 RESID 446 (Y): HA 4.480 4.480 4.056 0.424 RESID 446 (Y): H 8.546 8.546 8.563 -0.017 RESID 447 (Y): HA 4.961 4.961 4.945 0.016 RESID 447 (Y): H 8.684 8.684 8.807 -0.123 RESID 448 (Y): HA 5.396 5.396 5.402 -0.006 RESID 448 (Y): H 9.194 9.194 9.555 -0.361 RESID 449 (N): HA 4.043 4.043 4.401 -0.358 RESID 449 (N): H 8.054 8.054 8.233 -0.179 RESID 450 (N): HA 3.981 3.981 4.513 -0.532 RESID 450 (N): H 8.328 8.328 8.187 0.141 RESID 451 (R): HA 4.059 4.059 4.198 -0.139 RESID 451 (R): H 8.219 8.219 8.264 -0.045 RESID 452 (T): HA 3.851 3.851 4.406 -0.555 RESID 452 (T): H 7.646 7.646 7.560 0.086 RESID 453 (E): HA 3.422 3.422 3.485 -0.063 RESID 453 (E): C 4.135 4.135 174.769 -170.634 RESID 453 (E): H 7.729 7.729 7.849 -0.120 RESID 454 (E): C 5.829 5.829 175.667 -169.838 RESID 454 (E): CA 1.924 1.924 55.916 -53.992 RESID 454 (E): H 2.058 2.058 7.243 -5.185 RESID 455 (S): C 4.621 4.621 174.316 -169.695 RESID 455 (S): H 3.492 3.492 8.657 -5.165 RESID 456 (T): C 4.780 4.780 174.483 -169.703 RESID 456 (T): CA 0.971 0.971 60.934 -59.963 RESID 456 (T): H 4.065 4.065 9.087 -5.022 RESID 457 (W): C 4.174 4.174 176.260 -172.086 RESID 457 (W): CA 2.966 2.966 57.474 -54.508 RESID 457 (W): H 3.421 3.421 8.834 -5.413 RESID 458 (E): C 2.500 2.500 175.923 -173.423 RESID 458 (E): CA 1.498 1.498 55.388 -53.890 RESID 458 (E): H 1.578 1.578 7.613 -6.035 RESID 459 (K): C 3.705 3.705 174.527 -170.822 RESID 459 (K): CA 1.155 1.155 54.527 -53.372 RESID 459 (K): H 1.242 1.242 8.396 -7.154 RESID 460 (P): C 3.566 3.566 177.068 -173.502 RESID 460 (P): CA 0.834 0.834 62.245 -61.411 RESID 461 (Q): C 3.933 3.933 176.740 -172.807 RESID 461 (Q): CA 1.733 1.733 59.314 -57.581 RESID 461 (Q): H 1.807 1.807 8.568 -6.761 RESID 462 (E): C 4.192 4.192 175.790 -171.598 RESID 462 (E): CA 1.780 1.780 56.371 -54.591 RESID 462 (E): H 1.843 1.843 8.505 -6.662 RESID 463 (L): C 3.750 3.750 174.877 -171.127 RESID 463 (L): CA 1.056 1.056 54.162 -53.106 RESID 463 (L): H 1.135 1.135 7.291 -6.156 N HA C CA CB H RESID 430 (T): ----- -0.315 ----- ----- ----- -0.033 RESID 431 (A): ----- -0.016 ----- ----- ----- -0.101 RESID 432 (V): ----- -0.214 ----- ----- ----- -0.181 RESID 433 (S): ----- -0.423 ----- ----- ----- 0.262 RESID 434 (E): ----- -0.665 ----- ----- ----- -0.187 RESID 435 (W): ----- -0.633 ----- ----- ----- 0.194 RESID 436 (T): ----- -0.356 ----- ----- ----- 0.121 RESID 437 (E): ----- -0.698 ----- ----- ----- -0.074 RESID 438 (Y): ----- -0.217 ----- ----- ----- 0.213 RESID 439 (K): ----- 0.534 ----- ----- ----- -0.601 RESID 440 (T): ----- -0.050 ----- ----- ----- -0.053 RESID 441 (A): ----- -0.027 ----- ----- ----- 0.279 RESID 442 (D): ----- -0.035 ----- ----- ----- -0.096 RESID 443 (G): ----- ----- ----- ----- ----- -0.764 RESID 444 (K): ----- -0.432 ----- ----- ----- 0.041 RESID 445 (T): ----- -0.509 ----- ----- ----- 0.078 RESID 446 (Y): ----- 0.424 ----- ----- ----- -0.017 RESID 447 (Y): ----- 0.016 ----- ----- ----- -0.123 RESID 448 (Y): ----- -0.006 ----- ----- ----- -0.361 RESID 449 (N): ----- -0.358 ----- ----- ----- -0.179 RESID 450 (N): ----- -0.532 ----- ----- ----- 0.141 RESID 451 (R): ----- -0.139 ----- ----- ----- -0.045 RESID 452 (T): ----- -0.555 ----- ----- ----- 0.086 RESID 453 (E): ----- -0.063 -170.634 ----- ----- -0.120 RESID 454 (E): ----- ----- -169.838 -53.992 ----- -5.185 RESID 455 (S): ----- ----- -169.695 ----- ----- -5.165 RESID 456 (T): ----- ----- -169.703 -59.963 ----- -5.022 RESID 457 (W): ----- ----- -172.086 -54.508 ----- -5.413 RESID 458 (E): ----- ----- -173.423 -53.890 ----- -6.035 RESID 459 (K): ----- ----- -170.822 -53.372 ----- -7.154 RESID 460 (P): ----- ----- -173.502 -61.411 ----- ----- RESID 461 (Q): ----- ----- -172.807 -57.581 ----- -6.761 RESID 462 (E): ----- ----- -171.598 -54.591 ----- -6.662 RESID 463 (L): ----- ----- -171.127 -53.106 ----- -6.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 26 Average Difference: 0.199 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 171.390 ppm Count: 11 Average Difference: 171.385 +/- 1.422 ppm DATA CS_STAT_INFO CA RMS: 55.899 ppm Count: 9 Average Difference: 55.824 +/- 3.066 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: 3.093 ppm Count: 34 Average Difference: 1.618 +/- 2.675 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.115 0.044 RESID 429 (A): H 8.092 8.092 8.121 -0.029 RESID 430 (T): HA 4.095 4.095 4.396 -0.301 RESID 430 (T): H 8.045 8.045 8.170 -0.125 RESID 431 (A): HA 4.148 4.148 4.573 -0.425 RESID 431 (A): H 8.170 8.170 8.730 -0.560 RESID 432 (V): HA 3.892 3.892 4.214 -0.322 RESID 432 (V): H 8.039 8.039 7.976 0.063 RESID 433 (S): HA 4.294 4.294 4.849 -0.555 RESID 433 (S): H 8.221 8.221 8.385 -0.164 RESID 434 (E): HA 3.987 3.987 4.506 -0.519 RESID 434 (E): H 8.644 8.644 9.284 -0.640 RESID 435 (W): HA 5.114 5.114 5.471 -0.357 RESID 435 (W): H 8.059 8.059 7.640 0.419 RESID 436 (T): HA 4.327 4.327 4.679 -0.352 RESID 436 (T): H 9.307 9.307 9.059 0.248 RESID 437 (E): HA 4.182 4.182 4.982 -0.800 RESID 437 (E): H 8.375 8.375 8.423 -0.048 RESID 438 (Y): HA 4.369 4.369 4.593 -0.224 RESID 438 (Y): H 8.435 8.435 7.998 0.437 RESID 439 (K): HA 5.254 5.254 4.732 0.522 RESID 439 (K): H 8.007 8.007 8.647 -0.640 RESID 440 (T): HA 4.594 4.594 4.652 -0.058 RESID 440 (T): H 9.086 9.086 9.150 -0.064 RESID 441 (A): HA 3.965 3.965 3.974 -0.010 RESID 441 (A): H 9.053 9.053 8.749 0.304 RESID 442 (D): HA 4.459 4.459 4.484 -0.025 RESID 442 (D): H 7.879 7.879 7.998 -0.119 RESID 443 (G): H 7.816 7.816 8.586 -0.770 RESID 444 (K): HA 4.357 4.357 4.808 -0.451 RESID 444 (K): H 7.732 7.732 7.759 -0.027 RESID 445 (T): HA 4.780 4.780 5.418 -0.638 RESID 445 (T): H 8.542 8.542 8.434 0.108 RESID 446 (Y): HA 4.480 4.480 4.292 0.188 RESID 446 (Y): H 8.546 8.546 8.368 0.178 RESID 447 (Y): HA 4.961 4.961 5.261 -0.300 RESID 447 (Y): H 8.684 8.684 8.821 -0.137 RESID 448 (Y): HA 5.396 5.396 5.242 0.154 RESID 448 (Y): H 9.194 9.194 9.505 -0.311 RESID 449 (N): HA 4.043 4.043 3.961 0.082 RESID 449 (N): H 8.054 8.054 8.176 -0.122 RESID 450 (N): HA 3.981 3.981 4.275 -0.294 RESID 450 (N): H 8.328 8.328 8.139 0.189 RESID 451 (R): HA 4.059 4.059 4.100 -0.041 RESID 451 (R): H 8.219 8.219 7.568 0.651 RESID 452 (T): HA 3.851 3.851 4.366 -0.515 RESID 452 (T): H 7.646 7.646 8.228 -0.582 RESID 453 (E): HA 3.422 3.422 3.639 -0.217 RESID 453 (E): C 4.135 4.135 174.603 -170.468 RESID 453 (E): H 7.729 7.729 7.742 -0.013 RESID 454 (E): C 5.829 5.829 175.626 -169.797 RESID 454 (E): CA 1.924 1.924 55.290 -53.366 RESID 454 (E): H 2.058 2.058 7.293 -5.235 RESID 455 (S): C 4.621 4.621 174.374 -169.753 RESID 455 (S): H 3.492 3.492 8.870 -5.378 RESID 456 (T): C 4.780 4.780 173.880 -169.100 RESID 456 (T): CA 0.971 0.971 60.634 -59.663 RESID 456 (T): H 4.065 4.065 9.253 -5.188 RESID 457 (W): C 4.174 4.174 176.117 -171.943 RESID 457 (W): CA 2.966 2.966 57.715 -54.749 RESID 457 (W): H 3.421 3.421 8.960 -5.539 RESID 458 (E): C 2.500 2.500 175.951 -173.451 RESID 458 (E): CA 1.498 1.498 55.716 -54.218 RESID 458 (E): H 1.578 1.578 7.656 -6.078 RESID 459 (K): C 3.705 3.705 175.107 -171.402 RESID 459 (K): CA 1.155 1.155 54.589 -53.434 RESID 459 (K): H 1.242 1.242 8.477 -7.235 RESID 460 (P): C 3.566 3.566 177.063 -173.497 RESID 460 (P): CA 0.834 0.834 61.852 -61.018 RESID 461 (Q): C 3.933 3.933 177.676 -173.743 RESID 461 (Q): CA 1.733 1.733 58.861 -57.128 RESID 461 (Q): H 1.807 1.807 8.649 -6.842 RESID 462 (E): C 4.192 4.192 176.674 -172.482 RESID 462 (E): CA 1.780 1.780 57.854 -56.074 RESID 462 (E): H 1.843 1.843 8.413 -6.570 RESID 463 (L): C 3.750 3.750 174.868 -171.118 RESID 463 (L): CA 1.056 1.056 53.351 -52.295 RESID 463 (L): H 1.135 1.135 7.470 -6.335 N HA C CA CB H RESID 430 (T): ----- -0.301 ----- ----- ----- -0.125 RESID 431 (A): ----- -0.425 ----- ----- ----- -0.560 RESID 432 (V): ----- -0.322 ----- ----- ----- 0.063 RESID 433 (S): ----- -0.555 ----- ----- ----- -0.164 RESID 434 (E): ----- -0.519 ----- ----- ----- -0.640 RESID 435 (W): ----- -0.357 ----- ----- ----- 0.419 RESID 436 (T): ----- -0.352 ----- ----- ----- 0.248 RESID 437 (E): ----- -0.800 ----- ----- ----- -0.048 RESID 438 (Y): ----- -0.224 ----- ----- ----- 0.437 RESID 439 (K): ----- 0.522 ----- ----- ----- -0.640 RESID 440 (T): ----- -0.058 ----- ----- ----- -0.064 RESID 441 (A): ----- -0.010 ----- ----- ----- 0.304 RESID 442 (D): ----- -0.025 ----- ----- ----- -0.119 RESID 443 (G): ----- ----- ----- ----- ----- -0.770 RESID 444 (K): ----- -0.451 ----- ----- ----- -0.027 RESID 445 (T): ----- -0.638 ----- ----- ----- 0.108 RESID 446 (Y): ----- 0.188 ----- ----- ----- 0.178 RESID 447 (Y): ----- -0.300 ----- ----- ----- -0.137 RESID 448 (Y): ----- 0.154 ----- ----- ----- -0.311 RESID 449 (N): ----- 0.082 ----- ----- ----- -0.122 RESID 450 (N): ----- -0.294 ----- ----- ----- 0.189 RESID 451 (R): ----- -0.041 ----- ----- ----- 0.651 RESID 452 (T): ----- -0.515 ----- ----- ----- -0.582 RESID 453 (E): ----- -0.217 -170.468 ----- ----- -0.013 RESID 454 (E): ----- ----- -169.797 -53.366 ----- -5.235 RESID 455 (S): ----- ----- -169.753 ----- ----- -5.378 RESID 456 (T): ----- ----- -169.100 -59.663 ----- -5.188 RESID 457 (W): ----- ----- -171.943 -54.749 ----- -5.539 RESID 458 (E): ----- ----- -173.451 -54.218 ----- -6.078 RESID 459 (K): ----- ----- -171.402 -53.434 ----- -7.235 RESID 460 (P): ----- ----- -173.497 -61.018 ----- ----- RESID 461 (Q): ----- ----- -173.743 -57.128 ----- -6.842 RESID 462 (E): ----- ----- -172.482 -56.074 ----- -6.570 RESID 463 (L): ----- ----- -171.118 -52.295 ----- -6.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 26 Average Difference: 0.198 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 171.530 ppm Count: 11 Average Difference: 171.523 +/- 1.641 ppm DATA CS_STAT_INFO CA RMS: 55.843 ppm Count: 9 Average Difference: 55.772 +/- 2.987 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: 3.146 ppm Count: 34 Average Difference: 1.652 +/- 2.718 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.616 -0.457 RESID 429 (A): H 8.092 8.092 8.165 -0.073 RESID 430 (T): HA 4.095 4.095 4.432 -0.337 RESID 430 (T): H 8.045 8.045 8.219 -0.174 RESID 431 (A): HA 4.148 4.148 4.390 -0.242 RESID 431 (A): H 8.170 8.170 8.230 -0.060 RESID 432 (V): HA 3.892 3.892 3.829 0.063 RESID 432 (V): H 8.039 8.039 8.557 -0.518 RESID 433 (S): HA 4.294 4.294 4.648 -0.354 RESID 433 (S): H 8.221 8.221 8.264 -0.043 RESID 434 (E): HA 3.987 3.987 3.923 0.064 RESID 434 (E): H 8.644 8.644 8.974 -0.330 RESID 435 (W): HA 5.114 5.114 5.499 -0.385 RESID 435 (W): H 8.059 8.059 7.900 0.159 RESID 436 (T): HA 4.327 4.327 4.618 -0.291 RESID 436 (T): H 9.307 9.307 9.135 0.172 RESID 437 (E): HA 4.182 4.182 5.078 -0.896 RESID 437 (E): H 8.375 8.375 8.262 0.113 RESID 438 (Y): HA 4.369 4.369 4.566 -0.197 RESID 438 (Y): H 8.435 8.435 7.700 0.735 RESID 439 (K): HA 5.254 5.254 4.789 0.465 RESID 439 (K): H 8.007 8.007 8.602 -0.595 RESID 440 (T): HA 4.594 4.594 4.689 -0.095 RESID 440 (T): H 9.086 9.086 9.201 -0.115 RESID 441 (A): HA 3.965 3.965 4.038 -0.073 RESID 441 (A): H 9.053 9.053 8.762 0.291 RESID 442 (D): HA 4.459 4.459 4.513 -0.054 RESID 442 (D): H 7.879 7.879 8.102 -0.223 RESID 443 (G): H 7.816 7.816 8.608 -0.792 RESID 444 (K): HA 4.357 4.357 4.785 -0.428 RESID 444 (K): H 7.732 7.732 7.608 0.124 RESID 445 (T): HA 4.780 4.780 5.356 -0.576 RESID 445 (T): H 8.542 8.542 8.425 0.117 RESID 446 (Y): HA 4.480 4.480 3.980 0.500 RESID 446 (Y): H 8.546 8.546 8.202 0.344 RESID 447 (Y): HA 4.961 4.961 5.200 -0.239 RESID 447 (Y): H 8.684 8.684 8.699 -0.015 RESID 448 (Y): HA 5.396 5.396 5.764 -0.368 RESID 448 (Y): H 9.194 9.194 9.564 -0.370 RESID 449 (N): HA 4.043 4.043 4.393 -0.350 RESID 449 (N): H 8.054 8.054 8.302 -0.248 RESID 450 (N): HA 3.981 3.981 4.511 -0.530 RESID 450 (N): H 8.328 8.328 8.263 0.065 RESID 451 (R): HA 4.059 4.059 4.266 -0.207 RESID 451 (R): H 8.219 8.219 8.467 -0.248 RESID 452 (T): HA 3.851 3.851 4.429 -0.578 RESID 452 (T): H 7.646 7.646 7.412 0.234 RESID 453 (E): HA 3.422 3.422 3.399 0.023 RESID 453 (E): C 4.135 4.135 175.067 -170.932 RESID 453 (E): H 7.729 7.729 7.903 -0.174 RESID 454 (E): C 5.829 5.829 175.421 -169.592 RESID 454 (E): CA 1.924 1.924 55.524 -53.600 RESID 454 (E): H 2.058 2.058 7.156 -5.098 RESID 455 (S): C 4.621 4.621 174.100 -169.479 RESID 455 (S): H 3.492 3.492 8.570 -5.078 RESID 456 (T): C 4.780 4.780 173.734 -168.954 RESID 456 (T): CA 0.971 0.971 60.112 -59.141 RESID 456 (T): H 4.065 4.065 9.044 -4.979 RESID 457 (W): C 4.174 4.174 176.126 -171.952 RESID 457 (W): CA 2.966 2.966 56.745 -53.779 RESID 457 (W): H 3.421 3.421 8.716 -5.295 RESID 458 (E): C 2.500 2.500 175.845 -173.345 RESID 458 (E): CA 1.498 1.498 55.097 -53.599 RESID 458 (E): H 1.578 1.578 7.558 -5.980 RESID 459 (K): C 3.705 3.705 174.732 -171.027 RESID 459 (K): CA 1.155 1.155 54.516 -53.361 RESID 459 (K): H 1.242 1.242 8.508 -7.266 RESID 460 (P): C 3.566 3.566 177.008 -173.442 RESID 460 (P): CA 0.834 0.834 62.038 -61.204 RESID 461 (Q): C 3.933 3.933 176.935 -173.002 RESID 461 (Q): CA 1.733 1.733 58.657 -56.924 RESID 461 (Q): H 1.807 1.807 8.690 -6.883 RESID 462 (E): C 4.192 4.192 176.509 -172.317 RESID 462 (E): CA 1.780 1.780 56.487 -54.707 RESID 462 (E): H 1.843 1.843 8.356 -6.513 RESID 463 (L): C 3.750 3.750 174.436 -170.686 RESID 463 (L): CA 1.056 1.056 52.837 -51.782 RESID 463 (L): H 1.135 1.135 7.434 -6.299 N HA C CA CB H RESID 430 (T): ----- -0.337 ----- ----- ----- -0.174 RESID 431 (A): ----- -0.242 ----- ----- ----- -0.060 RESID 432 (V): ----- 0.063 ----- ----- ----- -0.518 RESID 433 (S): ----- -0.354 ----- ----- ----- -0.043 RESID 434 (E): ----- 0.064 ----- ----- ----- -0.330 RESID 435 (W): ----- -0.385 ----- ----- ----- 0.159 RESID 436 (T): ----- -0.291 ----- ----- ----- 0.172 RESID 437 (E): ----- -0.896 ----- ----- ----- 0.113 RESID 438 (Y): ----- -0.197 ----- ----- ----- 0.735 RESID 439 (K): ----- 0.465 ----- ----- ----- -0.595 RESID 440 (T): ----- -0.095 ----- ----- ----- -0.115 RESID 441 (A): ----- -0.073 ----- ----- ----- 0.291 RESID 442 (D): ----- -0.054 ----- ----- ----- -0.223 RESID 443 (G): ----- ----- ----- ----- ----- -0.792 RESID 444 (K): ----- -0.428 ----- ----- ----- 0.124 RESID 445 (T): ----- -0.576 ----- ----- ----- 0.117 RESID 446 (Y): ----- 0.500 ----- ----- ----- 0.344 RESID 447 (Y): ----- -0.239 ----- ----- ----- -0.015 RESID 448 (Y): ----- -0.368 ----- ----- ----- -0.370 RESID 449 (N): ----- -0.350 ----- ----- ----- -0.248 RESID 450 (N): ----- -0.530 ----- ----- ----- 0.065 RESID 451 (R): ----- -0.207 ----- ----- ----- -0.248 RESID 452 (T): ----- -0.578 ----- ----- ----- 0.234 RESID 453 (E): ----- 0.023 -170.932 ----- ----- -0.174 RESID 454 (E): ----- ----- -169.592 -53.600 ----- -5.098 RESID 455 (S): ----- ----- -169.479 ----- ----- -5.078 RESID 456 (T): ----- ----- -168.954 -59.141 ----- -4.979 RESID 457 (W): ----- ----- -171.952 -53.779 ----- -5.295 RESID 458 (E): ----- ----- -173.345 -53.599 ----- -5.980 RESID 459 (K): ----- ----- -171.027 -53.361 ----- -7.266 RESID 460 (P): ----- ----- -173.442 -61.204 ----- ----- RESID 461 (Q): ----- ----- -173.002 -56.924 ----- -6.883 RESID 462 (E): ----- ----- -172.317 -54.707 ----- -6.513 RESID 463 (L): ----- ----- -170.686 -51.782 ----- -6.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 26 Average Difference: 0.206 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 171.346 ppm Count: 11 Average Difference: 171.339 +/- 1.595 ppm DATA CS_STAT_INFO CA RMS: 55.421 ppm Count: 9 Average Difference: 55.344 +/- 3.099 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: 3.093 ppm Count: 34 Average Difference: 1.618 +/- 2.676 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.705 -0.546 RESID 429 (A): H 8.092 8.092 8.246 -0.154 RESID 430 (T): HA 4.095 4.095 4.487 -0.392 RESID 430 (T): H 8.045 8.045 8.450 -0.405 RESID 431 (A): HA 4.148 4.148 4.536 -0.388 RESID 431 (A): H 8.170 8.170 8.358 -0.188 RESID 432 (V): HA 3.892 3.892 4.317 -0.425 RESID 432 (V): H 8.039 8.039 8.085 -0.046 RESID 433 (S): HA 4.294 4.294 4.627 -0.333 RESID 433 (S): H 8.221 8.221 8.501 -0.280 RESID 434 (E): HA 3.987 3.987 4.589 -0.602 RESID 434 (E): H 8.644 8.644 8.542 0.102 RESID 435 (W): HA 5.114 5.114 5.755 -0.641 RESID 435 (W): H 8.059 8.059 7.892 0.167 RESID 436 (T): HA 4.327 4.327 4.603 -0.276 RESID 436 (T): H 9.307 9.307 9.175 0.132 RESID 437 (E): HA 4.182 4.182 5.006 -0.824 RESID 437 (E): H 8.375 8.375 8.314 0.061 RESID 438 (Y): HA 4.369 4.369 4.537 -0.168 RESID 438 (Y): H 8.435 8.435 7.603 0.832 RESID 439 (K): HA 5.254 5.254 4.766 0.488 RESID 439 (K): H 8.007 8.007 8.579 -0.572 RESID 440 (T): HA 4.594 4.594 4.682 -0.088 RESID 440 (T): H 9.086 9.086 9.244 -0.158 RESID 441 (A): HA 3.965 3.965 4.009 -0.044 RESID 441 (A): H 9.053 9.053 8.771 0.282 RESID 442 (D): HA 4.459 4.459 4.495 -0.036 RESID 442 (D): H 7.879 7.879 8.064 -0.185 RESID 443 (G): H 7.816 7.816 8.462 -0.646 RESID 444 (K): HA 4.357 4.357 4.794 -0.437 RESID 444 (K): H 7.732 7.732 8.362 -0.630 RESID 445 (T): HA 4.780 4.780 5.341 -0.561 RESID 445 (T): H 8.542 8.542 8.408 0.134 RESID 446 (Y): HA 4.480 4.480 4.177 0.303 RESID 446 (Y): H 8.546 8.546 8.273 0.273 RESID 447 (Y): HA 4.961 4.961 4.974 -0.013 RESID 447 (Y): H 8.684 8.684 8.799 -0.115 RESID 448 (Y): HA 5.396 5.396 5.789 -0.393 RESID 448 (Y): H 9.194 9.194 9.484 -0.290 RESID 449 (N): HA 4.043 4.043 4.147 -0.104 RESID 449 (N): H 8.054 8.054 8.257 -0.203 RESID 450 (N): HA 3.981 3.981 4.400 -0.419 RESID 450 (N): H 8.328 8.328 8.528 -0.200 RESID 451 (R): HA 4.059 4.059 4.246 -0.187 RESID 451 (R): H 8.219 8.219 7.954 0.265 RESID 452 (T): HA 3.851 3.851 4.237 -0.386 RESID 452 (T): H 7.646 7.646 7.894 -0.248 RESID 453 (E): HA 3.422 3.422 3.394 0.028 RESID 453 (E): C 4.135 4.135 174.966 -170.831 RESID 453 (E): H 7.729 7.729 7.741 -0.012 RESID 454 (E): C 5.829 5.829 175.279 -169.450 RESID 454 (E): CA 1.924 1.924 55.147 -53.223 RESID 454 (E): H 2.058 2.058 7.137 -5.079 RESID 455 (S): C 4.621 4.621 174.079 -169.458 RESID 455 (S): H 3.492 3.492 8.641 -5.149 RESID 456 (T): C 4.780 4.780 174.005 -169.225 RESID 456 (T): CA 0.971 0.971 60.721 -59.750 RESID 456 (T): H 4.065 4.065 9.094 -5.029 RESID 457 (W): C 4.174 4.174 176.153 -171.979 RESID 457 (W): CA 2.966 2.966 57.235 -54.269 RESID 457 (W): H 3.421 3.421 8.783 -5.362 RESID 458 (E): C 2.500 2.500 175.989 -173.489 RESID 458 (E): CA 1.498 1.498 56.230 -54.732 RESID 458 (E): H 1.578 1.578 7.716 -6.138 RESID 459 (K): C 3.705 3.705 175.031 -171.326 RESID 459 (K): CA 1.155 1.155 53.747 -52.592 RESID 459 (K): H 1.242 1.242 8.449 -7.207 RESID 460 (P): C 3.566 3.566 175.800 -172.234 RESID 460 (P): CA 0.834 0.834 62.634 -61.800 RESID 461 (Q): C 3.933 3.933 177.826 -173.893 RESID 461 (Q): CA 1.733 1.733 58.413 -56.679 RESID 461 (Q): H 1.807 1.807 8.356 -6.549 RESID 462 (E): C 4.192 4.192 176.013 -171.821 RESID 462 (E): CA 1.780 1.780 57.833 -56.053 RESID 462 (E): H 1.843 1.843 8.281 -6.438 RESID 463 (L): C 3.750 3.750 174.699 -170.949 RESID 463 (L): CA 1.056 1.056 53.767 -52.711 RESID 463 (L): H 1.135 1.135 7.242 -6.107 N HA C CA CB H RESID 430 (T): ----- -0.392 ----- ----- ----- -0.405 RESID 431 (A): ----- -0.388 ----- ----- ----- -0.188 RESID 432 (V): ----- -0.425 ----- ----- ----- -0.046 RESID 433 (S): ----- -0.333 ----- ----- ----- -0.280 RESID 434 (E): ----- -0.602 ----- ----- ----- 0.102 RESID 435 (W): ----- -0.641 ----- ----- ----- 0.167 RESID 436 (T): ----- -0.276 ----- ----- ----- 0.132 RESID 437 (E): ----- -0.824 ----- ----- ----- 0.061 RESID 438 (Y): ----- -0.168 ----- ----- ----- 0.832 RESID 439 (K): ----- 0.488 ----- ----- ----- -0.572 RESID 440 (T): ----- -0.088 ----- ----- ----- -0.158 RESID 441 (A): ----- -0.044 ----- ----- ----- 0.282 RESID 442 (D): ----- -0.036 ----- ----- ----- -0.185 RESID 443 (G): ----- ----- ----- ----- ----- -0.646 RESID 444 (K): ----- -0.437 ----- ----- ----- -0.630 RESID 445 (T): ----- -0.561 ----- ----- ----- 0.134 RESID 446 (Y): ----- 0.303 ----- ----- ----- 0.273 RESID 447 (Y): ----- -0.013 ----- ----- ----- -0.115 RESID 448 (Y): ----- -0.393 ----- ----- ----- -0.290 RESID 449 (N): ----- -0.104 ----- ----- ----- -0.203 RESID 450 (N): ----- -0.419 ----- ----- ----- -0.200 RESID 451 (R): ----- -0.187 ----- ----- ----- 0.265 RESID 452 (T): ----- -0.386 ----- ----- ----- -0.248 RESID 453 (E): ----- 0.028 -170.831 ----- ----- -0.012 RESID 454 (E): ----- ----- -169.450 -53.223 ----- -5.079 RESID 455 (S): ----- ----- -169.458 ----- ----- -5.149 RESID 456 (T): ----- ----- -169.225 -59.750 ----- -5.029 RESID 457 (W): ----- ----- -171.979 -54.269 ----- -5.362 RESID 458 (E): ----- ----- -173.489 -54.732 ----- -6.138 RESID 459 (K): ----- ----- -171.326 -52.592 ----- -7.207 RESID 460 (P): ----- ----- -172.234 -61.800 ----- ----- RESID 461 (Q): ----- ----- -173.893 -56.679 ----- -6.549 RESID 462 (E): ----- ----- -171.821 -56.053 ----- -6.438 RESID 463 (L): ----- ----- -170.949 -52.711 ----- -6.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 26 Average Difference: 0.243 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 171.339 ppm Count: 11 Average Difference: 171.332 +/- 1.568 ppm DATA CS_STAT_INFO CA RMS: 55.838 ppm Count: 9 Average Difference: 55.756 +/- 3.209 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: 3.070 ppm Count: 34 Average Difference: 1.622 +/- 2.645 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.744 -0.585 RESID 429 (A): H 8.092 8.092 8.277 -0.185 RESID 430 (T): HA 4.095 4.095 4.462 -0.367 RESID 430 (T): H 8.045 8.045 8.282 -0.237 RESID 431 (A): HA 4.148 4.148 4.296 -0.148 RESID 431 (A): H 8.170 8.170 8.350 -0.180 RESID 432 (V): HA 3.892 3.892 4.477 -0.585 RESID 432 (V): H 8.039 8.039 7.917 0.122 RESID 433 (S): HA 4.294 4.294 4.496 -0.202 RESID 433 (S): H 8.221 8.221 8.181 0.040 RESID 434 (E): HA 3.987 3.987 4.350 -0.363 RESID 434 (E): H 8.644 8.644 9.046 -0.402 RESID 435 (W): HA 5.114 5.114 5.609 -0.495 RESID 435 (W): H 8.059 8.059 7.674 0.385 RESID 436 (T): HA 4.327 4.327 4.627 -0.300 RESID 436 (T): H 9.307 9.307 9.193 0.114 RESID 437 (E): HA 4.182 4.182 4.892 -0.710 RESID 437 (E): H 8.375 8.375 8.392 -0.017 RESID 438 (Y): HA 4.369 4.369 4.601 -0.232 RESID 438 (Y): H 8.435 8.435 8.076 0.359 RESID 439 (K): HA 5.254 5.254 4.650 0.604 RESID 439 (K): H 8.007 8.007 8.611 -0.604 RESID 440 (T): HA 4.594 4.594 4.635 -0.041 RESID 440 (T): H 9.086 9.086 9.200 -0.114 RESID 441 (A): HA 3.965 3.965 4.058 -0.093 RESID 441 (A): H 9.053 9.053 8.744 0.309 RESID 442 (D): HA 4.459 4.459 4.494 -0.035 RESID 442 (D): H 7.879 7.879 8.016 -0.137 RESID 443 (G): H 7.816 7.816 8.567 -0.751 RESID 444 (K): HA 4.357 4.357 4.806 -0.449 RESID 444 (K): H 7.732 7.732 8.474 -0.742 RESID 445 (T): HA 4.780 4.780 5.366 -0.586 RESID 445 (T): H 8.542 8.542 8.456 0.086 RESID 446 (Y): HA 4.480 4.480 4.126 0.354 RESID 446 (Y): H 8.546 8.546 8.373 0.173 RESID 447 (Y): HA 4.961 4.961 5.031 -0.070 RESID 447 (Y): H 8.684 8.684 8.791 -0.107 RESID 448 (Y): HA 5.396 5.396 5.046 0.350 RESID 448 (Y): H 9.194 9.194 9.437 -0.243 RESID 449 (N): HA 4.043 4.043 4.045 -0.002 RESID 449 (N): H 8.054 8.054 8.291 -0.237 RESID 450 (N): HA 3.981 3.981 4.260 -0.279 RESID 450 (N): H 8.328 8.328 8.501 -0.173 RESID 451 (R): HA 4.059 4.059 4.210 -0.151 RESID 451 (R): H 8.219 8.219 8.117 0.102 RESID 452 (T): HA 3.851 3.851 4.442 -0.591 RESID 452 (T): H 7.646 7.646 7.857 -0.211 RESID 453 (E): HA 3.422 3.422 3.635 -0.213 RESID 453 (E): C 4.135 4.135 174.773 -170.638 RESID 453 (E): H 7.729 7.729 7.750 -0.021 RESID 454 (E): C 5.829 5.829 175.835 -170.006 RESID 454 (E): CA 1.924 1.924 55.840 -53.916 RESID 454 (E): H 2.058 2.058 7.393 -5.335 RESID 455 (S): C 4.621 4.621 174.433 -169.812 RESID 455 (S): H 3.492 3.492 8.783 -5.291 RESID 456 (T): C 4.780 4.780 174.505 -169.725 RESID 456 (T): CA 0.971 0.971 60.469 -59.498 RESID 456 (T): H 4.065 4.065 9.029 -4.964 RESID 457 (W): C 4.174 4.174 176.253 -172.079 RESID 457 (W): CA 2.966 2.966 57.600 -54.634 RESID 457 (W): H 3.421 3.421 8.904 -5.483 RESID 458 (E): C 2.500 2.500 176.166 -173.666 RESID 458 (E): CA 1.498 1.498 56.206 -54.708 RESID 458 (E): H 1.578 1.578 7.696 -6.118 RESID 459 (K): C 3.705 3.705 174.610 -170.905 RESID 459 (K): CA 1.155 1.155 54.679 -53.524 RESID 459 (K): H 1.242 1.242 8.429 -7.187 RESID 460 (P): C 3.566 3.566 177.176 -173.610 RESID 460 (P): CA 0.834 0.834 61.733 -60.899 RESID 461 (Q): C 3.933 3.933 177.024 -173.091 RESID 461 (Q): CA 1.733 1.733 59.007 -57.273 RESID 461 (Q): H 1.807 1.807 8.740 -6.933 RESID 462 (E): C 4.192 4.192 176.786 -172.594 RESID 462 (E): CA 1.780 1.780 56.420 -54.640 RESID 462 (E): H 1.843 1.843 8.377 -6.534 RESID 463 (L): C 3.750 3.750 175.153 -171.403 RESID 463 (L): CA 1.056 1.056 54.130 -53.074 RESID 463 (L): H 1.135 1.135 7.235 -6.100 N HA C CA CB H RESID 430 (T): ----- -0.367 ----- ----- ----- -0.237 RESID 431 (A): ----- -0.148 ----- ----- ----- -0.180 RESID 432 (V): ----- -0.585 ----- ----- ----- 0.122 RESID 433 (S): ----- -0.202 ----- ----- ----- 0.040 RESID 434 (E): ----- -0.363 ----- ----- ----- -0.402 RESID 435 (W): ----- -0.495 ----- ----- ----- 0.385 RESID 436 (T): ----- -0.300 ----- ----- ----- 0.114 RESID 437 (E): ----- -0.710 ----- ----- ----- -0.017 RESID 438 (Y): ----- -0.232 ----- ----- ----- 0.359 RESID 439 (K): ----- 0.604 ----- ----- ----- -0.604 RESID 440 (T): ----- -0.041 ----- ----- ----- -0.114 RESID 441 (A): ----- -0.093 ----- ----- ----- 0.309 RESID 442 (D): ----- -0.035 ----- ----- ----- -0.137 RESID 443 (G): ----- ----- ----- ----- ----- -0.751 RESID 444 (K): ----- -0.449 ----- ----- ----- -0.742 RESID 445 (T): ----- -0.586 ----- ----- ----- 0.086 RESID 446 (Y): ----- 0.354 ----- ----- ----- 0.173 RESID 447 (Y): ----- -0.070 ----- ----- ----- -0.107 RESID 448 (Y): ----- 0.350 ----- ----- ----- -0.243 RESID 449 (N): ----- -0.002 ----- ----- ----- -0.237 RESID 450 (N): ----- -0.279 ----- ----- ----- -0.173 RESID 451 (R): ----- -0.151 ----- ----- ----- 0.102 RESID 452 (T): ----- -0.591 ----- ----- ----- -0.211 RESID 453 (E): ----- -0.213 -170.638 ----- ----- -0.021 RESID 454 (E): ----- ----- -170.006 -53.916 ----- -5.335 RESID 455 (S): ----- ----- -169.812 ----- ----- -5.291 RESID 456 (T): ----- ----- -169.725 -59.498 ----- -4.964 RESID 457 (W): ----- ----- -172.079 -54.634 ----- -5.483 RESID 458 (E): ----- ----- -173.666 -54.708 ----- -6.118 RESID 459 (K): ----- ----- -170.905 -53.524 ----- -7.187 RESID 460 (P): ----- ----- -173.610 -60.899 ----- ----- RESID 461 (Q): ----- ----- -173.091 -57.273 ----- -6.933 RESID 462 (E): ----- ----- -172.594 -54.640 ----- -6.534 RESID 463 (L): ----- ----- -171.403 -53.074 ----- -6.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 26 Average Difference: 0.192 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 171.599 ppm Count: 11 Average Difference: 171.594 +/- 1.498 ppm DATA CS_STAT_INFO CA RMS: 55.858 ppm Count: 9 Average Difference: 55.796 +/- 2.782 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: 3.119 ppm Count: 34 Average Difference: 1.665 +/- 2.677 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.195 -0.036 RESID 429 (A): H 8.092 8.092 8.208 -0.116 RESID 430 (T): HA 4.095 4.095 4.573 -0.478 RESID 430 (T): H 8.045 8.045 8.045 0.000 RESID 431 (A): HA 4.148 4.148 4.420 -0.272 RESID 431 (A): H 8.170 8.170 8.203 -0.033 RESID 432 (V): HA 3.892 3.892 3.792 0.100 RESID 432 (V): H 8.039 8.039 8.282 -0.243 RESID 433 (S): HA 4.294 4.294 4.504 -0.210 RESID 433 (S): H 8.221 8.221 7.952 0.269 RESID 434 (E): HA 3.987 3.987 4.213 -0.227 RESID 434 (E): H 8.644 8.644 9.028 -0.384 RESID 435 (W): HA 5.114 5.114 5.565 -0.451 RESID 435 (W): H 8.059 8.059 7.735 0.324 RESID 436 (T): HA 4.327 4.327 4.684 -0.357 RESID 436 (T): H 9.307 9.307 8.900 0.407 RESID 437 (E): HA 4.182 4.182 5.071 -0.889 RESID 437 (E): H 8.375 8.375 8.401 -0.026 RESID 438 (Y): HA 4.369 4.369 4.596 -0.227 RESID 438 (Y): H 8.435 8.435 7.842 0.593 RESID 439 (K): HA 5.254 5.254 4.725 0.529 RESID 439 (K): H 8.007 8.007 8.675 -0.668 RESID 440 (T): HA 4.594 4.594 4.692 -0.098 RESID 440 (T): H 9.086 9.086 9.116 -0.030 RESID 441 (A): HA 3.965 3.965 4.087 -0.122 RESID 441 (A): H 9.053 9.053 8.785 0.268 RESID 442 (D): HA 4.459 4.459 4.547 -0.088 RESID 442 (D): H 7.879 7.879 7.694 0.185 RESID 443 (G): H 7.816 7.816 8.644 -0.828 RESID 444 (K): HA 4.357 4.357 4.802 -0.445 RESID 444 (K): H 7.732 7.732 8.164 -0.432 RESID 445 (T): HA 4.780 4.780 5.495 -0.715 RESID 445 (T): H 8.542 8.542 8.465 0.077 RESID 446 (Y): HA 4.480 4.480 4.191 0.289 RESID 446 (Y): H 8.546 8.546 8.241 0.305 RESID 447 (Y): HA 4.961 4.961 4.973 -0.012 RESID 447 (Y): H 8.684 8.684 8.845 -0.161 RESID 448 (Y): HA 5.396 5.396 5.664 -0.268 RESID 448 (Y): H 9.194 9.194 9.465 -0.271 RESID 449 (N): HA 4.043 4.043 4.286 -0.243 RESID 449 (N): H 8.054 8.054 8.331 -0.277 RESID 450 (N): HA 3.981 3.981 4.329 -0.348 RESID 450 (N): H 8.328 8.328 8.210 0.118 RESID 451 (R): HA 4.059 4.059 4.167 -0.108 RESID 451 (R): H 8.219 8.219 7.887 0.332 RESID 452 (T): HA 3.851 3.851 4.306 -0.455 RESID 452 (T): H 7.646 7.646 8.006 -0.360 RESID 453 (E): HA 3.422 3.422 3.487 -0.065 RESID 453 (E): C 4.135 4.135 174.844 -170.709 RESID 453 (E): H 7.729 7.729 7.766 -0.037 RESID 454 (E): C 5.829 5.829 175.428 -169.599 RESID 454 (E): CA 1.924 1.924 55.395 -53.471 RESID 454 (E): H 2.058 2.058 7.235 -5.177 RESID 455 (S): C 4.621 4.621 174.130 -169.509 RESID 455 (S): H 3.492 3.492 8.594 -5.102 RESID 456 (T): C 4.780 4.780 173.575 -168.795 RESID 456 (T): CA 0.971 0.971 60.293 -59.322 RESID 456 (T): H 4.065 4.065 9.117 -5.052 RESID 457 (W): C 4.174 4.174 176.084 -171.910 RESID 457 (W): CA 2.966 2.966 56.705 -53.739 RESID 457 (W): H 3.421 3.421 8.714 -5.293 RESID 458 (E): C 2.500 2.500 175.948 -173.448 RESID 458 (E): CA 1.498 1.498 54.974 -53.475 RESID 458 (E): H 1.578 1.578 7.620 -6.042 RESID 459 (K): C 3.705 3.705 174.771 -171.066 RESID 459 (K): CA 1.155 1.155 54.609 -53.454 RESID 459 (K): H 1.242 1.242 8.434 -7.192 RESID 460 (P): C 3.566 3.566 176.707 -173.141 RESID 460 (P): CA 0.834 0.834 62.254 -61.420 RESID 461 (Q): C 3.933 3.933 177.316 -173.383 RESID 461 (Q): CA 1.733 1.733 58.499 -56.766 RESID 461 (Q): H 1.807 1.807 8.640 -6.833 RESID 462 (E): C 4.192 4.192 176.847 -172.655 RESID 462 (E): CA 1.780 1.780 57.547 -55.767 RESID 462 (E): H 1.843 1.843 8.447 -6.604 RESID 463 (L): C 3.750 3.750 175.675 -171.925 RESID 463 (L): CA 1.056 1.056 53.734 -52.678 RESID 463 (L): H 1.135 1.135 7.489 -6.354 N HA C CA CB H RESID 430 (T): ----- -0.478 ----- ----- ----- 0.000 RESID 431 (A): ----- -0.272 ----- ----- ----- -0.033 RESID 432 (V): ----- 0.100 ----- ----- ----- -0.243 RESID 433 (S): ----- -0.210 ----- ----- ----- 0.269 RESID 434 (E): ----- -0.227 ----- ----- ----- -0.384 RESID 435 (W): ----- -0.451 ----- ----- ----- 0.324 RESID 436 (T): ----- -0.357 ----- ----- ----- 0.407 RESID 437 (E): ----- -0.889 ----- ----- ----- -0.026 RESID 438 (Y): ----- -0.227 ----- ----- ----- 0.593 RESID 439 (K): ----- 0.529 ----- ----- ----- -0.668 RESID 440 (T): ----- -0.098 ----- ----- ----- -0.030 RESID 441 (A): ----- -0.122 ----- ----- ----- 0.268 RESID 442 (D): ----- -0.088 ----- ----- ----- 0.185 RESID 443 (G): ----- ----- ----- ----- ----- -0.828 RESID 444 (K): ----- -0.445 ----- ----- ----- -0.432 RESID 445 (T): ----- -0.715 ----- ----- ----- 0.077 RESID 446 (Y): ----- 0.289 ----- ----- ----- 0.305 RESID 447 (Y): ----- -0.012 ----- ----- ----- -0.161 RESID 448 (Y): ----- -0.268 ----- ----- ----- -0.271 RESID 449 (N): ----- -0.243 ----- ----- ----- -0.277 RESID 450 (N): ----- -0.348 ----- ----- ----- 0.118 RESID 451 (R): ----- -0.108 ----- ----- ----- 0.332 RESID 452 (T): ----- -0.455 ----- ----- ----- -0.360 RESID 453 (E): ----- -0.065 -170.709 ----- ----- -0.037 RESID 454 (E): ----- ----- -169.599 -53.471 ----- -5.177 RESID 455 (S): ----- ----- -169.509 ----- ----- -5.102 RESID 456 (T): ----- ----- -168.795 -59.322 ----- -5.052 RESID 457 (W): ----- ----- -171.910 -53.739 ----- -5.293 RESID 458 (E): ----- ----- -173.448 -53.475 ----- -6.042 RESID 459 (K): ----- ----- -171.066 -53.454 ----- -7.192 RESID 460 (P): ----- ----- -173.141 -61.420 ----- ----- RESID 461 (Q): ----- ----- -173.383 -56.766 ----- -6.833 RESID 462 (E): ----- ----- -172.655 -55.767 ----- -6.604 RESID 463 (L): ----- ----- -171.925 -52.678 ----- -6.354 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 26 Average Difference: 0.185 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 171.475 ppm Count: 11 Average Difference: 171.467 +/- 1.656 ppm DATA CS_STAT_INFO CA RMS: 55.641 ppm Count: 9 Average Difference: 55.566 +/- 3.057 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: 3.107 ppm Count: 34 Average Difference: 1.607 +/- 2.699 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.675 -0.516 RESID 429 (A): H 8.092 8.092 8.278 -0.186 RESID 430 (T): HA 4.095 4.095 4.242 -0.147 RESID 430 (T): H 8.045 8.045 8.356 -0.311 RESID 431 (A): HA 4.148 4.148 4.012 0.136 RESID 431 (A): H 8.170 8.170 8.449 -0.279 RESID 432 (V): HA 3.892 3.892 4.184 -0.292 RESID 432 (V): H 8.039 8.039 7.787 0.252 RESID 433 (S): HA 4.294 4.294 4.265 0.029 RESID 433 (S): H 8.221 8.221 8.581 -0.360 RESID 434 (E): HA 3.987 3.987 4.200 -0.213 RESID 434 (E): H 8.644 8.644 8.901 -0.257 RESID 435 (W): HA 5.114 5.114 5.556 -0.442 RESID 435 (W): H 8.059 8.059 7.806 0.253 RESID 436 (T): HA 4.327 4.327 4.593 -0.266 RESID 436 (T): H 9.307 9.307 9.125 0.182 RESID 437 (E): HA 4.182 4.182 4.902 -0.720 RESID 437 (E): H 8.375 8.375 8.474 -0.099 RESID 438 (Y): HA 4.369 4.369 4.554 -0.185 RESID 438 (Y): H 8.435 8.435 8.324 0.111 RESID 439 (K): HA 5.254 5.254 4.773 0.481 RESID 439 (K): H 8.007 8.007 8.710 -0.703 RESID 440 (T): HA 4.594 4.594 4.731 -0.137 RESID 440 (T): H 9.086 9.086 9.167 -0.081 RESID 441 (A): HA 3.965 3.965 3.942 0.023 RESID 441 (A): H 9.053 9.053 8.825 0.228 RESID 442 (D): HA 4.459 4.459 4.486 -0.027 RESID 442 (D): H 7.879 7.879 8.051 -0.172 RESID 443 (G): H 7.816 7.816 8.612 -0.796 RESID 444 (K): HA 4.357 4.357 4.781 -0.424 RESID 444 (K): H 7.732 7.732 7.674 0.058 RESID 445 (T): HA 4.780 4.780 5.356 -0.576 RESID 445 (T): H 8.542 8.542 8.468 0.074 RESID 446 (Y): HA 4.480 4.480 3.987 0.493 RESID 446 (Y): H 8.546 8.546 8.525 0.020 RESID 447 (Y): HA 4.961 4.961 5.318 -0.357 RESID 447 (Y): H 8.684 8.684 8.685 -0.001 RESID 448 (Y): HA 5.396 5.396 5.442 -0.046 RESID 448 (Y): H 9.194 9.194 9.538 -0.344 RESID 449 (N): HA 4.043 4.043 4.111 -0.068 RESID 449 (N): H 8.054 8.054 8.088 -0.034 RESID 450 (N): HA 3.981 3.981 4.304 -0.323 RESID 450 (N): H 8.328 8.328 8.311 0.017 RESID 451 (R): HA 4.059 4.059 4.084 -0.025 RESID 451 (R): H 8.219 8.219 8.439 -0.220 RESID 452 (T): HA 3.851 3.851 4.312 -0.461 RESID 452 (T): H 7.646 7.646 8.069 -0.423 RESID 453 (E): HA 3.422 3.422 3.482 -0.060 RESID 453 (E): C 4.135 4.135 174.630 -170.495 RESID 453 (E): H 7.729 7.729 7.729 0.000 RESID 454 (E): C 5.829 5.829 175.592 -169.763 RESID 454 (E): CA 1.924 1.924 55.460 -53.536 RESID 454 (E): H 2.058 2.058 7.183 -5.125 RESID 455 (S): C 4.621 4.621 174.436 -169.815 RESID 455 (S): H 3.492 3.492 8.737 -5.245 RESID 456 (T): C 4.780 4.780 173.856 -169.076 RESID 456 (T): CA 0.971 0.971 60.974 -60.003 RESID 456 (T): H 4.065 4.065 9.264 -5.199 RESID 457 (W): C 4.174 4.174 176.159 -171.985 RESID 457 (W): CA 2.966 2.966 57.437 -54.471 RESID 457 (W): H 3.421 3.421 8.756 -5.335 RESID 458 (E): C 2.500 2.500 176.179 -173.679 RESID 458 (E): CA 1.498 1.498 55.556 -54.058 RESID 458 (E): H 1.578 1.578 7.591 -6.013 RESID 459 (K): C 3.705 3.705 174.839 -171.134 RESID 459 (K): CA 1.155 1.155 54.800 -53.645 RESID 459 (K): H 1.242 1.242 8.444 -7.202 RESID 460 (P): C 3.566 3.566 176.828 -173.262 RESID 460 (P): CA 0.834 0.834 62.190 -61.356 RESID 461 (Q): C 3.933 3.933 177.278 -173.345 RESID 461 (Q): CA 1.733 1.733 58.916 -57.183 RESID 461 (Q): H 1.807 1.807 8.594 -6.787 RESID 462 (E): C 4.192 4.192 176.494 -172.302 RESID 462 (E): CA 1.780 1.780 57.441 -55.661 RESID 462 (E): H 1.843 1.843 8.731 -6.888 RESID 463 (L): C 3.750 3.750 174.962 -171.212 RESID 463 (L): CA 1.056 1.056 53.661 -52.605 RESID 463 (L): H 1.135 1.135 7.176 -6.041 N HA C CA CB H RESID 430 (T): ----- -0.147 ----- ----- ----- -0.311 RESID 431 (A): ----- 0.136 ----- ----- ----- -0.279 RESID 432 (V): ----- -0.292 ----- ----- ----- 0.252 RESID 433 (S): ----- 0.029 ----- ----- ----- -0.360 RESID 434 (E): ----- -0.213 ----- ----- ----- -0.257 RESID 435 (W): ----- -0.442 ----- ----- ----- 0.253 RESID 436 (T): ----- -0.266 ----- ----- ----- 0.182 RESID 437 (E): ----- -0.720 ----- ----- ----- -0.099 RESID 438 (Y): ----- -0.185 ----- ----- ----- 0.111 RESID 439 (K): ----- 0.481 ----- ----- ----- -0.703 RESID 440 (T): ----- -0.137 ----- ----- ----- -0.081 RESID 441 (A): ----- 0.023 ----- ----- ----- 0.228 RESID 442 (D): ----- -0.027 ----- ----- ----- -0.172 RESID 443 (G): ----- ----- ----- ----- ----- -0.796 RESID 444 (K): ----- -0.424 ----- ----- ----- 0.058 RESID 445 (T): ----- -0.576 ----- ----- ----- 0.074 RESID 446 (Y): ----- 0.493 ----- ----- ----- 0.020 RESID 447 (Y): ----- -0.357 ----- ----- ----- -0.001 RESID 448 (Y): ----- -0.046 ----- ----- ----- -0.344 RESID 449 (N): ----- -0.068 ----- ----- ----- -0.034 RESID 450 (N): ----- -0.323 ----- ----- ----- 0.017 RESID 451 (R): ----- -0.025 ----- ----- ----- -0.220 RESID 452 (T): ----- -0.461 ----- ----- ----- -0.423 RESID 453 (E): ----- -0.060 -170.495 ----- ----- 0.000 RESID 454 (E): ----- ----- -169.763 -53.536 ----- -5.125 RESID 455 (S): ----- ----- -169.815 ----- ----- -5.245 RESID 456 (T): ----- ----- -169.076 -60.003 ----- -5.199 RESID 457 (W): ----- ----- -171.985 -54.471 ----- -5.335 RESID 458 (E): ----- ----- -173.679 -54.058 ----- -6.013 RESID 459 (K): ----- ----- -171.134 -53.645 ----- -7.202 RESID 460 (P): ----- ----- -173.262 -61.356 ----- ----- RESID 461 (Q): ----- ----- -173.345 -57.183 ----- -6.787 RESID 462 (E): ----- ----- -172.302 -55.661 ----- -6.888 RESID 463 (L): ----- ----- -171.212 -52.605 ----- -6.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 26 Average Difference: 0.152 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 171.467 ppm Count: 11 Average Difference: 171.461 +/- 1.584 ppm DATA CS_STAT_INFO CA RMS: 55.910 ppm Count: 9 Average Difference: 55.836 +/- 3.067 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: 3.113 ppm Count: 34 Average Difference: 1.674 +/- 2.664 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.480 -0.321 RESID 429 (A): H 8.092 8.092 8.106 -0.014 RESID 430 (T): HA 4.095 4.095 4.545 -0.450 RESID 430 (T): H 8.045 8.045 8.185 -0.140 RESID 431 (A): HA 4.148 4.148 4.467 -0.319 RESID 431 (A): H 8.170 8.170 8.527 -0.357 RESID 432 (V): HA 3.892 3.892 4.383 -0.491 RESID 432 (V): H 8.039 8.039 8.433 -0.394 RESID 433 (S): HA 4.294 4.294 4.815 -0.521 RESID 433 (S): H 8.221 8.221 8.180 0.041 RESID 434 (E): HA 3.987 3.987 4.472 -0.485 RESID 434 (E): H 8.644 8.644 9.654 -1.010 RESID 435 (W): HA 5.114 5.114 5.817 -0.703 RESID 435 (W): H 8.059 8.059 7.721 0.338 RESID 436 (T): HA 4.327 4.327 4.713 -0.386 RESID 436 (T): H 9.307 9.307 9.070 0.237 RESID 437 (E): HA 4.182 4.182 5.190 -1.008 RESID 437 (E): H 8.375 8.375 8.334 0.041 RESID 438 (Y): HA 4.369 4.369 4.589 -0.220 RESID 438 (Y): H 8.435 8.435 7.750 0.685 RESID 439 (K): HA 5.254 5.254 4.788 0.466 RESID 439 (K): H 8.007 8.007 8.644 -0.637 RESID 440 (T): HA 4.594 4.594 4.705 -0.111 RESID 440 (T): H 9.086 9.086 9.222 -0.136 RESID 441 (A): HA 3.965 3.965 4.109 -0.144 RESID 441 (A): H 9.053 9.053 8.789 0.264 RESID 442 (D): HA 4.459 4.459 4.500 -0.041 RESID 442 (D): H 7.879 7.879 7.994 -0.115 RESID 443 (G): H 7.816 7.816 8.365 -0.549 RESID 444 (K): HA 4.357 4.357 4.775 -0.418 RESID 444 (K): H 7.732 7.732 8.363 -0.631 RESID 445 (T): HA 4.780 4.780 5.461 -0.681 RESID 445 (T): H 8.542 8.542 8.510 0.032 RESID 446 (Y): HA 4.480 4.480 4.017 0.463 RESID 446 (Y): H 8.546 8.546 8.181 0.365 RESID 447 (Y): HA 4.961 4.961 5.184 -0.223 RESID 447 (Y): H 8.684 8.684 8.739 -0.055 RESID 448 (Y): HA 5.396 5.396 5.745 -0.349 RESID 448 (Y): H 9.194 9.194 9.545 -0.351 RESID 449 (N): HA 4.043 4.043 4.349 -0.306 RESID 449 (N): H 8.054 8.054 8.280 -0.226 RESID 450 (N): HA 3.981 3.981 4.408 -0.427 RESID 450 (N): H 8.328 8.328 8.665 -0.337 RESID 451 (R): HA 4.059 4.059 4.206 -0.147 RESID 451 (R): H 8.219 8.219 7.778 0.441 RESID 452 (T): HA 3.851 3.851 4.289 -0.438 RESID 452 (T): H 7.646 7.646 7.847 -0.201 RESID 453 (E): HA 3.422 3.422 3.468 -0.046 RESID 453 (E): C 4.135 4.135 174.666 -170.531 RESID 453 (E): H 7.729 7.729 7.791 -0.062 RESID 454 (E): C 5.829 5.829 175.278 -169.449 RESID 454 (E): CA 1.924 1.924 55.250 -53.326 RESID 454 (E): H 2.058 2.058 7.183 -5.125 RESID 455 (S): C 4.621 4.621 173.939 -169.318 RESID 455 (S): H 3.492 3.492 8.586 -5.094 RESID 456 (T): C 4.780 4.780 173.894 -169.114 RESID 456 (T): CA 0.971 0.971 60.017 -59.046 RESID 456 (T): H 4.065 4.065 9.220 -5.155 RESID 457 (W): C 4.174 4.174 176.114 -171.940 RESID 457 (W): CA 2.966 2.966 56.900 -53.934 RESID 457 (W): H 3.421 3.421 8.817 -5.396 RESID 458 (E): C 2.500 2.500 175.744 -173.244 RESID 458 (E): CA 1.498 1.498 55.445 -53.947 RESID 458 (E): H 1.578 1.578 7.570 -5.992 RESID 459 (K): C 3.705 3.705 174.783 -171.078 RESID 459 (K): CA 1.155 1.155 53.706 -52.551 RESID 459 (K): H 1.242 1.242 8.428 -7.186 RESID 460 (P): C 3.566 3.566 177.483 -173.917 RESID 460 (P): CA 0.834 0.834 62.384 -61.550 RESID 461 (Q): C 3.933 3.933 177.536 -173.603 RESID 461 (Q): CA 1.733 1.733 58.790 -57.057 RESID 461 (Q): H 1.807 1.807 8.583 -6.776 RESID 462 (E): C 4.192 4.192 176.600 -172.408 RESID 462 (E): CA 1.780 1.780 57.546 -55.766 RESID 462 (E): H 1.843 1.843 8.496 -6.653 RESID 463 (L): C 3.750 3.750 175.217 -171.467 RESID 463 (L): CA 1.056 1.056 54.417 -53.361 RESID 463 (L): H 1.135 1.135 7.578 -6.443 N HA C CA CB H RESID 430 (T): ----- -0.450 ----- ----- ----- -0.140 RESID 431 (A): ----- -0.319 ----- ----- ----- -0.357 RESID 432 (V): ----- -0.491 ----- ----- ----- -0.394 RESID 433 (S): ----- -0.521 ----- ----- ----- 0.041 RESID 434 (E): ----- -0.485 ----- ----- ----- -1.010 RESID 435 (W): ----- -0.703 ----- ----- ----- 0.338 RESID 436 (T): ----- -0.386 ----- ----- ----- 0.237 RESID 437 (E): ----- -1.008 ----- ----- ----- 0.041 RESID 438 (Y): ----- -0.220 ----- ----- ----- 0.685 RESID 439 (K): ----- 0.466 ----- ----- ----- -0.637 RESID 440 (T): ----- -0.111 ----- ----- ----- -0.136 RESID 441 (A): ----- -0.144 ----- ----- ----- 0.264 RESID 442 (D): ----- -0.041 ----- ----- ----- -0.115 RESID 443 (G): ----- ----- ----- ----- ----- -0.549 RESID 444 (K): ----- -0.418 ----- ----- ----- -0.631 RESID 445 (T): ----- -0.681 ----- ----- ----- 0.032 RESID 446 (Y): ----- 0.463 ----- ----- ----- 0.365 RESID 447 (Y): ----- -0.223 ----- ----- ----- -0.055 RESID 448 (Y): ----- -0.349 ----- ----- ----- -0.351 RESID 449 (N): ----- -0.306 ----- ----- ----- -0.226 RESID 450 (N): ----- -0.427 ----- ----- ----- -0.337 RESID 451 (R): ----- -0.147 ----- ----- ----- 0.441 RESID 452 (T): ----- -0.438 ----- ----- ----- -0.201 RESID 453 (E): ----- -0.046 -170.531 ----- ----- -0.062 RESID 454 (E): ----- ----- -169.449 -53.326 ----- -5.125 RESID 455 (S): ----- ----- -169.318 ----- ----- -5.094 RESID 456 (T): ----- ----- -169.114 -59.046 ----- -5.155 RESID 457 (W): ----- ----- -171.940 -53.934 ----- -5.396 RESID 458 (E): ----- ----- -173.244 -53.947 ----- -5.992 RESID 459 (K): ----- ----- -171.078 -52.551 ----- -7.186 RESID 460 (P): ----- ----- -173.917 -61.550 ----- ----- RESID 461 (Q): ----- ----- -173.603 -57.057 ----- -6.776 RESID 462 (E): ----- ----- -172.408 -55.766 ----- -6.653 RESID 463 (L): ----- ----- -171.467 -53.361 ----- -6.443 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 26 Average Difference: 0.275 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 171.469 ppm Count: 11 Average Difference: 171.461 +/- 1.735 ppm DATA CS_STAT_INFO CA RMS: 55.690 ppm Count: 9 Average Difference: 55.616 +/- 3.050 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: 3.120 ppm Count: 34 Average Difference: 1.664 +/- 2.679 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.783 -0.624 RESID 429 (A): H 8.092 8.092 7.918 0.174 RESID 430 (T): HA 4.095 4.095 4.374 -0.279 RESID 430 (T): H 8.045 8.045 8.494 -0.449 RESID 431 (A): HA 4.148 4.148 4.585 -0.437 RESID 431 (A): H 8.170 8.170 8.616 -0.446 RESID 432 (V): HA 3.892 3.892 4.117 -0.225 RESID 432 (V): H 8.039 8.039 8.508 -0.469 RESID 433 (S): HA 4.294 4.294 4.991 -0.697 RESID 433 (S): H 8.221 8.221 8.185 0.036 RESID 434 (E): HA 3.987 3.987 4.396 -0.409 RESID 434 (E): H 8.644 8.644 9.308 -0.664 RESID 435 (W): HA 5.114 5.114 5.558 -0.444 RESID 435 (W): H 8.059 8.059 7.489 0.570 RESID 436 (T): HA 4.327 4.327 4.703 -0.376 RESID 436 (T): H 9.307 9.307 8.813 0.494 RESID 437 (E): HA 4.182 4.182 4.982 -0.800 RESID 437 (E): H 8.375 8.375 8.386 -0.011 RESID 438 (Y): HA 4.369 4.369 4.583 -0.214 RESID 438 (Y): H 8.435 8.435 7.698 0.737 RESID 439 (K): HA 5.254 5.254 4.662 0.592 RESID 439 (K): H 8.007 8.007 8.579 -0.572 RESID 440 (T): HA 4.594 4.594 4.655 -0.061 RESID 440 (T): H 9.086 9.086 9.236 -0.150 RESID 441 (A): HA 3.965 3.965 4.122 -0.157 RESID 441 (A): H 9.053 9.053 8.765 0.288 RESID 442 (D): HA 4.459 4.459 4.507 -0.048 RESID 442 (D): H 7.879 7.879 7.962 -0.083 RESID 443 (G): H 7.816 7.816 8.570 -0.754 RESID 444 (K): HA 4.357 4.357 4.792 -0.435 RESID 444 (K): H 7.732 7.732 8.447 -0.715 RESID 445 (T): HA 4.780 4.780 5.312 -0.532 RESID 445 (T): H 8.542 8.542 8.462 0.080 RESID 446 (Y): HA 4.480 4.480 4.066 0.414 RESID 446 (Y): H 8.546 8.546 8.189 0.357 RESID 447 (Y): HA 4.961 4.961 5.085 -0.124 RESID 447 (Y): H 8.684 8.684 8.780 -0.096 RESID 448 (Y): HA 5.396 5.396 5.627 -0.231 RESID 448 (Y): H 9.194 9.194 9.443 -0.249 RESID 449 (N): HA 4.043 4.043 4.145 -0.102 RESID 449 (N): H 8.054 8.054 8.458 -0.404 RESID 450 (N): HA 3.981 3.981 4.367 -0.386 RESID 450 (N): H 8.328 8.328 8.177 0.151 RESID 451 (R): HA 4.059 4.059 4.279 -0.220 RESID 451 (R): H 8.219 8.219 8.095 0.124 RESID 452 (T): HA 3.851 3.851 4.274 -0.423 RESID 452 (T): H 7.646 7.646 7.932 -0.286 RESID 453 (E): HA 3.422 3.422 3.633 -0.211 RESID 453 (E): C 4.135 4.135 174.691 -170.556 RESID 453 (E): H 7.729 7.729 7.717 0.012 RESID 454 (E): C 5.829 5.829 175.354 -169.525 RESID 454 (E): CA 1.924 1.924 55.082 -53.158 RESID 454 (E): H 2.058 2.058 7.167 -5.109 RESID 455 (S): C 4.621 4.621 174.248 -169.627 RESID 455 (S): H 3.492 3.492 8.739 -5.247 RESID 456 (T): C 4.780 4.780 174.343 -169.563 RESID 456 (T): CA 0.971 0.971 59.928 -58.957 RESID 456 (T): H 4.065 4.065 9.070 -5.005 RESID 457 (W): C 4.174 4.174 176.152 -171.978 RESID 457 (W): CA 2.966 2.966 57.325 -54.359 RESID 457 (W): H 3.421 3.421 8.829 -5.408 RESID 458 (E): C 2.500 2.500 175.979 -173.479 RESID 458 (E): CA 1.498 1.498 55.874 -54.377 RESID 458 (E): H 1.578 1.578 7.594 -6.016 RESID 459 (K): C 3.705 3.705 174.808 -171.103 RESID 459 (K): CA 1.155 1.155 54.041 -52.886 RESID 459 (K): H 1.242 1.242 8.450 -7.208 RESID 460 (P): C 3.566 3.566 176.814 -173.248 RESID 460 (P): CA 0.834 0.834 62.901 -62.066 RESID 461 (Q): C 3.933 3.933 176.976 -173.043 RESID 461 (Q): CA 1.733 1.733 58.590 -56.857 RESID 461 (Q): H 1.807 1.807 8.530 -6.723 RESID 462 (E): C 4.192 4.192 176.115 -171.923 RESID 462 (E): CA 1.780 1.780 56.644 -54.864 RESID 462 (E): H 1.843 1.843 8.449 -6.606 RESID 463 (L): C 3.750 3.750 176.048 -172.298 RESID 463 (L): CA 1.056 1.056 55.134 -54.078 RESID 463 (L): H 1.135 1.135 7.784 -6.649 N HA C CA CB H RESID 430 (T): ----- -0.279 ----- ----- ----- -0.449 RESID 431 (A): ----- -0.437 ----- ----- ----- -0.446 RESID 432 (V): ----- -0.225 ----- ----- ----- -0.469 RESID 433 (S): ----- -0.697 ----- ----- ----- 0.036 RESID 434 (E): ----- -0.409 ----- ----- ----- -0.664 RESID 435 (W): ----- -0.444 ----- ----- ----- 0.570 RESID 436 (T): ----- -0.376 ----- ----- ----- 0.494 RESID 437 (E): ----- -0.800 ----- ----- ----- -0.011 RESID 438 (Y): ----- -0.214 ----- ----- ----- 0.737 RESID 439 (K): ----- 0.592 ----- ----- ----- -0.572 RESID 440 (T): ----- -0.061 ----- ----- ----- -0.150 RESID 441 (A): ----- -0.157 ----- ----- ----- 0.288 RESID 442 (D): ----- -0.048 ----- ----- ----- -0.083 RESID 443 (G): ----- ----- ----- ----- ----- -0.754 RESID 444 (K): ----- -0.435 ----- ----- ----- -0.715 RESID 445 (T): ----- -0.532 ----- ----- ----- 0.080 RESID 446 (Y): ----- 0.414 ----- ----- ----- 0.357 RESID 447 (Y): ----- -0.124 ----- ----- ----- -0.096 RESID 448 (Y): ----- -0.231 ----- ----- ----- -0.249 RESID 449 (N): ----- -0.102 ----- ----- ----- -0.404 RESID 450 (N): ----- -0.386 ----- ----- ----- 0.151 RESID 451 (R): ----- -0.220 ----- ----- ----- 0.124 RESID 452 (T): ----- -0.423 ----- ----- ----- -0.286 RESID 453 (E): ----- -0.211 -170.556 ----- ----- 0.012 RESID 454 (E): ----- ----- -169.525 -53.158 ----- -5.109 RESID 455 (S): ----- ----- -169.627 ----- ----- -5.247 RESID 456 (T): ----- ----- -169.563 -58.957 ----- -5.005 RESID 457 (W): ----- ----- -171.978 -54.359 ----- -5.408 RESID 458 (E): ----- ----- -173.479 -54.377 ----- -6.016 RESID 459 (K): ----- ----- -171.103 -52.886 ----- -7.208 RESID 460 (P): ----- ----- -173.248 -62.066 ----- ----- RESID 461 (Q): ----- ----- -173.043 -56.857 ----- -6.723 RESID 462 (E): ----- ----- -171.923 -54.864 ----- -6.606 RESID 463 (L): ----- ----- -172.298 -54.078 ----- -6.649 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 26 Average Difference: 0.240 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 171.492 ppm Count: 11 Average Difference: 171.486 +/- 1.503 ppm DATA CS_STAT_INFO CA RMS: 55.807 ppm Count: 9 Average Difference: 55.734 +/- 3.036 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: 3.131 ppm Count: 34 Average Difference: 1.656 +/- 2.698 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.178 -0.019 RESID 429 (A): H 8.092 8.092 8.455 -0.363 RESID 430 (T): HA 4.095 4.095 4.040 0.055 RESID 430 (T): H 8.045 8.045 8.438 -0.393 RESID 431 (A): HA 4.148 4.148 4.699 -0.551 RESID 431 (A): H 8.170 8.170 7.736 0.434 RESID 432 (V): HA 3.892 3.892 4.142 -0.250 RESID 432 (V): H 8.039 8.039 8.181 -0.142 RESID 433 (S): HA 4.294 4.294 4.348 -0.054 RESID 433 (S): H 8.221 8.221 8.331 -0.110 RESID 434 (E): HA 3.987 3.987 4.129 -0.142 RESID 434 (E): H 8.644 8.644 9.079 -0.435 RESID 435 (W): HA 5.114 5.114 5.688 -0.574 RESID 435 (W): H 8.059 8.059 7.567 0.492 RESID 436 (T): HA 4.327 4.327 4.587 -0.260 RESID 436 (T): H 9.307 9.307 8.986 0.321 RESID 437 (E): HA 4.182 4.182 5.141 -0.959 RESID 437 (E): H 8.375 8.375 8.299 0.076 RESID 438 (Y): HA 4.369 4.369 4.575 -0.206 RESID 438 (Y): H 8.435 8.435 7.811 0.624 RESID 439 (K): HA 5.254 5.254 4.750 0.504 RESID 439 (K): H 8.007 8.007 8.656 -0.649 RESID 440 (T): HA 4.594 4.594 4.719 -0.125 RESID 440 (T): H 9.086 9.086 9.150 -0.064 RESID 441 (A): HA 3.965 3.965 4.094 -0.129 RESID 441 (A): H 9.053 9.053 8.784 0.269 RESID 442 (D): HA 4.459 4.459 4.523 -0.064 RESID 442 (D): H 7.879 7.879 8.007 -0.128 RESID 443 (G): H 7.816 7.816 8.586 -0.770 RESID 444 (K): HA 4.357 4.357 4.802 -0.445 RESID 444 (K): H 7.732 7.732 7.688 0.044 RESID 445 (T): HA 4.780 4.780 5.392 -0.612 RESID 445 (T): H 8.542 8.542 8.461 0.081 RESID 446 (Y): HA 4.480 4.480 3.900 0.580 RESID 446 (Y): H 8.546 8.546 8.219 0.327 RESID 447 (Y): HA 4.961 4.961 5.498 -0.537 RESID 447 (Y): H 8.684 8.684 8.623 0.061 RESID 448 (Y): HA 5.396 5.396 5.445 -0.049 RESID 448 (Y): H 9.194 9.194 9.558 -0.364 RESID 449 (N): HA 4.043 4.043 4.175 -0.132 RESID 449 (N): H 8.054 8.054 8.313 -0.259 RESID 450 (N): HA 3.981 3.981 4.313 -0.332 RESID 450 (N): H 8.328 8.328 8.180 0.148 RESID 451 (R): HA 4.059 4.059 4.263 -0.204 RESID 451 (R): H 8.219 8.219 8.132 0.087 RESID 452 (T): HA 3.851 3.851 4.461 -0.610 RESID 452 (T): H 7.646 7.646 7.544 0.102 RESID 453 (E): HA 3.422 3.422 3.547 -0.125 RESID 453 (E): C 4.135 4.135 174.954 -170.819 RESID 453 (E): H 7.729 7.729 7.974 -0.245 RESID 454 (E): C 5.829 5.829 175.542 -169.713 RESID 454 (E): CA 1.924 1.924 55.592 -53.668 RESID 454 (E): H 2.058 2.058 7.299 -5.241 RESID 455 (S): C 4.621 4.621 174.241 -169.620 RESID 455 (S): H 3.492 3.492 8.795 -5.303 RESID 456 (T): C 4.780 4.780 173.875 -169.095 RESID 456 (T): CA 0.971 0.971 60.451 -59.480 RESID 456 (T): H 4.065 4.065 9.196 -5.131 RESID 457 (W): C 4.174 4.174 176.190 -172.016 RESID 457 (W): CA 2.966 2.966 57.349 -54.383 RESID 457 (W): H 3.421 3.421 8.673 -5.252 RESID 458 (E): C 2.500 2.500 176.131 -173.631 RESID 458 (E): CA 1.498 1.498 55.933 -54.435 RESID 458 (E): H 1.578 1.578 7.644 -6.066 RESID 459 (K): C 3.705 3.705 174.704 -170.999 RESID 459 (K): CA 1.155 1.155 55.002 -53.846 RESID 459 (K): H 1.242 1.242 8.405 -7.163 RESID 460 (P): C 3.566 3.566 177.132 -173.566 RESID 460 (P): CA 0.834 0.834 62.133 -61.299 RESID 461 (Q): C 3.933 3.933 177.107 -173.174 RESID 461 (Q): CA 1.733 1.733 59.259 -57.526 RESID 461 (Q): H 1.807 1.807 8.631 -6.824 RESID 462 (E): C 4.192 4.192 175.837 -171.645 RESID 462 (E): CA 1.780 1.780 56.617 -54.837 RESID 462 (E): H 1.843 1.843 8.582 -6.739 RESID 463 (L): C 3.750 3.750 174.527 -170.777 RESID 463 (L): CA 1.056 1.056 54.273 -53.217 RESID 463 (L): H 1.135 1.135 7.291 -6.156 N HA C CA CB H RESID 430 (T): ----- 0.055 ----- ----- ----- -0.393 RESID 431 (A): ----- -0.551 ----- ----- ----- 0.434 RESID 432 (V): ----- -0.250 ----- ----- ----- -0.142 RESID 433 (S): ----- -0.054 ----- ----- ----- -0.110 RESID 434 (E): ----- -0.142 ----- ----- ----- -0.435 RESID 435 (W): ----- -0.574 ----- ----- ----- 0.492 RESID 436 (T): ----- -0.260 ----- ----- ----- 0.321 RESID 437 (E): ----- -0.959 ----- ----- ----- 0.076 RESID 438 (Y): ----- -0.206 ----- ----- ----- 0.624 RESID 439 (K): ----- 0.504 ----- ----- ----- -0.649 RESID 440 (T): ----- -0.125 ----- ----- ----- -0.064 RESID 441 (A): ----- -0.129 ----- ----- ----- 0.269 RESID 442 (D): ----- -0.064 ----- ----- ----- -0.128 RESID 443 (G): ----- ----- ----- ----- ----- -0.770 RESID 444 (K): ----- -0.445 ----- ----- ----- 0.044 RESID 445 (T): ----- -0.612 ----- ----- ----- 0.081 RESID 446 (Y): ----- 0.580 ----- ----- ----- 0.327 RESID 447 (Y): ----- -0.537 ----- ----- ----- 0.061 RESID 448 (Y): ----- -0.049 ----- ----- ----- -0.364 RESID 449 (N): ----- -0.132 ----- ----- ----- -0.259 RESID 450 (N): ----- -0.332 ----- ----- ----- 0.148 RESID 451 (R): ----- -0.204 ----- ----- ----- 0.087 RESID 452 (T): ----- -0.610 ----- ----- ----- 0.102 RESID 453 (E): ----- -0.125 -170.819 ----- ----- -0.245 RESID 454 (E): ----- ----- -169.713 -53.668 ----- -5.241 RESID 455 (S): ----- ----- -169.620 ----- ----- -5.303 RESID 456 (T): ----- ----- -169.095 -59.480 ----- -5.131 RESID 457 (W): ----- ----- -172.016 -54.383 ----- -5.252 RESID 458 (E): ----- ----- -173.631 -54.435 ----- -6.066 RESID 459 (K): ----- ----- -170.999 -53.846 ----- -7.163 RESID 460 (P): ----- ----- -173.566 -61.299 ----- ----- RESID 461 (Q): ----- ----- -173.174 -57.526 ----- -6.824 RESID 462 (E): ----- ----- -171.645 -54.837 ----- -6.739 RESID 463 (L): ----- ----- -170.777 -53.217 ----- -6.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 26 Average Difference: 0.191 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 171.375 ppm Count: 11 Average Difference: 171.369 +/- 1.596 ppm DATA CS_STAT_INFO CA RMS: 55.921 ppm Count: 9 Average Difference: 55.855 +/- 2.885 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: 3.117 ppm Count: 34 Average Difference: 1.610 +/- 2.710 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.715 -0.556 RESID 429 (A): H 8.092 8.092 8.314 -0.222 RESID 430 (T): HA 4.095 4.095 3.881 0.214 RESID 430 (T): H 8.045 8.045 8.573 -0.528 RESID 431 (A): HA 4.148 4.148 4.121 0.027 RESID 431 (A): H 8.170 8.170 7.920 0.250 RESID 432 (V): HA 3.892 3.892 4.495 -0.603 RESID 432 (V): H 8.039 8.039 7.776 0.263 RESID 433 (S): HA 4.294 4.294 4.415 -0.121 RESID 433 (S): H 8.221 8.221 8.299 -0.078 RESID 434 (E): HA 3.987 3.987 4.330 -0.343 RESID 434 (E): H 8.644 8.644 8.767 -0.123 RESID 435 (W): HA 5.114 5.114 5.647 -0.533 RESID 435 (W): H 8.059 8.059 8.095 -0.036 RESID 436 (T): HA 4.327 4.327 4.659 -0.332 RESID 436 (T): H 9.307 9.307 8.956 0.351 RESID 437 (E): HA 4.182 4.182 4.884 -0.702 RESID 437 (E): H 8.375 8.375 8.244 0.131 RESID 438 (Y): HA 4.369 4.369 4.566 -0.197 RESID 438 (Y): H 8.435 8.435 7.941 0.494 RESID 439 (K): HA 5.254 5.254 4.785 0.469 RESID 439 (K): H 8.007 8.007 8.593 -0.586 RESID 440 (T): HA 4.594 4.594 4.664 -0.070 RESID 440 (T): H 9.086 9.086 9.249 -0.163 RESID 441 (A): HA 3.965 3.965 4.029 -0.064 RESID 441 (A): H 9.053 9.053 8.780 0.273 RESID 442 (D): HA 4.459 4.459 4.528 -0.069 RESID 442 (D): H 7.879 7.879 7.911 -0.032 RESID 443 (G): H 7.816 7.816 8.596 -0.780 RESID 444 (K): HA 4.357 4.357 4.785 -0.428 RESID 444 (K): H 7.732 7.732 7.630 0.102 RESID 445 (T): HA 4.780 4.780 5.348 -0.568 RESID 445 (T): H 8.542 8.542 8.422 0.120 RESID 446 (Y): HA 4.480 4.480 4.180 0.300 RESID 446 (Y): H 8.546 8.546 8.472 0.074 RESID 447 (Y): HA 4.961 4.961 4.939 0.022 RESID 447 (Y): H 8.684 8.684 8.612 0.072 RESID 448 (Y): HA 5.396 5.396 5.179 0.217 RESID 448 (Y): H 9.194 9.194 9.645 -0.451 RESID 449 (N): HA 4.043 4.043 4.364 -0.321 RESID 449 (N): H 8.054 8.054 8.333 -0.279 RESID 450 (N): HA 3.981 3.981 4.707 -0.726 RESID 450 (N): H 8.328 8.328 8.564 -0.236 RESID 451 (R): HA 4.059 4.059 4.144 -0.085 RESID 451 (R): H 8.219 8.219 7.973 0.246 RESID 452 (T): HA 3.851 3.851 4.436 -0.585 RESID 452 (T): H 7.646 7.646 7.797 -0.151 RESID 453 (E): HA 3.422 3.422 3.297 0.125 RESID 453 (E): C 4.135 4.135 174.432 -170.297 RESID 453 (E): H 7.729 7.729 7.871 -0.142 RESID 454 (E): C 5.829 5.829 175.520 -169.691 RESID 454 (E): CA 1.924 1.924 55.694 -53.770 RESID 454 (E): H 2.058 2.058 7.202 -5.144 RESID 455 (S): C 4.621 4.621 174.339 -169.718 RESID 455 (S): H 3.492 3.492 8.559 -5.067 RESID 456 (T): C 4.780 4.780 173.785 -169.005 RESID 456 (T): CA 0.971 0.971 60.967 -59.996 RESID 456 (T): H 4.065 4.065 8.890 -4.825 RESID 457 (W): C 4.174 4.174 176.215 -172.041 RESID 457 (W): CA 2.966 2.966 57.113 -54.147 RESID 457 (W): H 3.421 3.421 8.833 -5.412 RESID 458 (E): C 2.500 2.500 176.033 -173.533 RESID 458 (E): CA 1.498 1.498 56.053 -54.555 RESID 458 (E): H 1.578 1.578 7.612 -6.034 RESID 459 (K): C 3.705 3.705 174.741 -171.036 RESID 459 (K): CA 1.155 1.155 54.970 -53.815 RESID 459 (K): H 1.242 1.242 8.411 -7.169 RESID 460 (P): C 3.566 3.566 177.254 -173.688 RESID 460 (P): CA 0.834 0.834 61.794 -60.960 RESID 461 (Q): C 3.933 3.933 177.214 -173.281 RESID 461 (Q): CA 1.733 1.733 59.505 -57.773 RESID 461 (Q): H 1.807 1.807 8.803 -6.996 RESID 462 (E): C 4.192 4.192 176.536 -172.344 RESID 462 (E): CA 1.780 1.780 57.201 -55.421 RESID 462 (E): H 1.843 1.843 8.680 -6.837 RESID 463 (L): C 3.750 3.750 175.235 -171.485 RESID 463 (L): CA 1.056 1.056 53.494 -52.438 RESID 463 (L): H 1.135 1.135 7.319 -6.184 N HA C CA CB H RESID 430 (T): ----- 0.214 ----- ----- ----- -0.528 RESID 431 (A): ----- 0.027 ----- ----- ----- 0.250 RESID 432 (V): ----- -0.603 ----- ----- ----- 0.263 RESID 433 (S): ----- -0.121 ----- ----- ----- -0.078 RESID 434 (E): ----- -0.343 ----- ----- ----- -0.123 RESID 435 (W): ----- -0.533 ----- ----- ----- -0.036 RESID 436 (T): ----- -0.332 ----- ----- ----- 0.351 RESID 437 (E): ----- -0.702 ----- ----- ----- 0.131 RESID 438 (Y): ----- -0.197 ----- ----- ----- 0.494 RESID 439 (K): ----- 0.469 ----- ----- ----- -0.586 RESID 440 (T): ----- -0.070 ----- ----- ----- -0.163 RESID 441 (A): ----- -0.064 ----- ----- ----- 0.273 RESID 442 (D): ----- -0.069 ----- ----- ----- -0.032 RESID 443 (G): ----- ----- ----- ----- ----- -0.780 RESID 444 (K): ----- -0.428 ----- ----- ----- 0.102 RESID 445 (T): ----- -0.568 ----- ----- ----- 0.120 RESID 446 (Y): ----- 0.300 ----- ----- ----- 0.074 RESID 447 (Y): ----- 0.022 ----- ----- ----- 0.072 RESID 448 (Y): ----- 0.217 ----- ----- ----- -0.451 RESID 449 (N): ----- -0.321 ----- ----- ----- -0.279 RESID 450 (N): ----- -0.726 ----- ----- ----- -0.236 RESID 451 (R): ----- -0.085 ----- ----- ----- 0.246 RESID 452 (T): ----- -0.585 ----- ----- ----- -0.151 RESID 453 (E): ----- 0.125 -170.297 ----- ----- -0.142 RESID 454 (E): ----- ----- -169.691 -53.770 ----- -5.144 RESID 455 (S): ----- ----- -169.718 ----- ----- -5.067 RESID 456 (T): ----- ----- -169.005 -59.996 ----- -4.825 RESID 457 (W): ----- ----- -172.041 -54.147 ----- -5.412 RESID 458 (E): ----- ----- -173.533 -54.555 ----- -6.034 RESID 459 (K): ----- ----- -171.036 -53.815 ----- -7.169 RESID 460 (P): ----- ----- -173.688 -60.960 ----- ----- RESID 461 (Q): ----- ----- -173.281 -57.773 ----- -6.996 RESID 462 (E): ----- ----- -172.344 -55.421 ----- -6.837 RESID 463 (L): ----- ----- -171.485 -52.438 ----- -6.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 26 Average Difference: 0.182 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 171.473 ppm Count: 11 Average Difference: 171.465 +/- 1.656 ppm DATA CS_STAT_INFO CA RMS: 55.946 ppm Count: 9 Average Difference: 55.875 +/- 2.997 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: 3.110 ppm Count: 34 Average Difference: 1.621 +/- 2.694 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.728 -0.569 RESID 429 (A): H 8.092 8.092 8.241 -0.149 RESID 430 (T): HA 4.095 4.095 4.358 -0.263 RESID 430 (T): H 8.045 8.045 8.631 -0.586 RESID 431 (A): HA 4.148 4.148 4.604 -0.456 RESID 431 (A): H 8.170 8.170 8.322 -0.152 RESID 432 (V): HA 3.892 3.892 4.271 -0.379 RESID 432 (V): H 8.039 8.039 8.239 -0.200 RESID 433 (S): HA 4.294 4.294 4.742 -0.448 RESID 433 (S): H 8.221 8.221 8.372 -0.151 RESID 434 (E): HA 3.987 3.987 4.296 -0.309 RESID 434 (E): H 8.644 8.644 9.362 -0.718 RESID 435 (W): HA 5.114 5.114 5.746 -0.632 RESID 435 (W): H 8.059 8.059 7.630 0.429 RESID 436 (T): HA 4.327 4.327 4.620 -0.293 RESID 436 (T): H 9.307 9.307 9.030 0.277 RESID 437 (E): HA 4.182 4.182 4.929 -0.747 RESID 437 (E): H 8.375 8.375 8.251 0.124 RESID 438 (Y): HA 4.369 4.369 4.520 -0.151 RESID 438 (Y): H 8.435 8.435 7.937 0.498 RESID 439 (K): HA 5.254 5.254 4.649 0.605 RESID 439 (K): H 8.007 8.007 8.608 -0.601 RESID 440 (T): HA 4.594 4.594 4.675 -0.081 RESID 440 (T): H 9.086 9.086 9.130 -0.044 RESID 441 (A): HA 3.965 3.965 4.122 -0.157 RESID 441 (A): H 9.053 9.053 8.708 0.345 RESID 442 (D): HA 4.459 4.459 4.529 -0.070 RESID 442 (D): H 7.879 7.879 7.993 -0.114 RESID 443 (G): H 7.816 7.816 8.591 -0.775 RESID 444 (K): HA 4.357 4.357 4.786 -0.429 RESID 444 (K): H 7.732 7.732 7.633 0.099 RESID 445 (T): HA 4.780 4.780 5.349 -0.569 RESID 445 (T): H 8.542 8.542 8.444 0.098 RESID 446 (Y): HA 4.480 4.480 4.146 0.334 RESID 446 (Y): H 8.546 8.546 8.381 0.165 RESID 447 (Y): HA 4.961 4.961 5.081 -0.120 RESID 447 (Y): H 8.684 8.684 8.912 -0.228 RESID 448 (Y): HA 5.396 5.396 5.812 -0.416 RESID 448 (Y): H 9.194 9.194 9.567 -0.373 RESID 449 (N): HA 4.043 4.043 4.219 -0.176 RESID 449 (N): H 8.054 8.054 8.274 -0.220 RESID 450 (N): HA 3.981 3.981 4.355 -0.374 RESID 450 (N): H 8.328 8.328 8.613 -0.285 RESID 451 (R): HA 4.059 4.059 4.288 -0.229 RESID 451 (R): H 8.219 8.219 8.246 -0.027 RESID 452 (T): HA 3.851 3.851 4.290 -0.439 RESID 452 (T): H 7.646 7.646 7.957 -0.311 RESID 453 (E): HA 3.422 3.422 3.410 0.012 RESID 453 (E): C 4.135 4.135 174.589 -170.454 RESID 453 (E): H 7.729 7.729 7.869 -0.140 RESID 454 (E): C 5.829 5.829 175.861 -170.032 RESID 454 (E): CA 1.924 1.924 55.602 -53.678 RESID 454 (E): H 2.058 2.058 7.203 -5.145 RESID 455 (S): C 4.621 4.621 174.365 -169.744 RESID 455 (S): H 3.492 3.492 8.817 -5.325 RESID 456 (T): C 4.780 4.780 174.225 -169.445 RESID 456 (T): CA 0.971 0.971 59.923 -58.952 RESID 456 (T): H 4.065 4.065 9.008 -4.943 RESID 457 (W): C 4.174 4.174 176.108 -171.934 RESID 457 (W): CA 2.966 2.966 57.078 -54.112 RESID 457 (W): H 3.421 3.421 8.880 -5.459 RESID 458 (E): C 2.500 2.500 175.881 -173.381 RESID 458 (E): CA 1.498 1.498 56.121 -54.623 RESID 458 (E): H 1.578 1.578 7.625 -6.047 RESID 459 (K): C 3.705 3.705 174.749 -171.044 RESID 459 (K): CA 1.155 1.155 53.658 -52.503 RESID 459 (K): H 1.242 1.242 8.392 -7.150 RESID 460 (P): C 3.566 3.566 177.049 -173.483 RESID 460 (P): CA 0.834 0.834 62.187 -61.353 RESID 461 (Q): C 3.933 3.933 177.644 -173.711 RESID 461 (Q): CA 1.733 1.733 59.146 -57.413 RESID 461 (Q): H 1.807 1.807 8.594 -6.787 RESID 462 (E): C 4.192 4.192 176.559 -172.367 RESID 462 (E): CA 1.780 1.780 57.748 -55.968 RESID 462 (E): H 1.843 1.843 8.546 -6.703 RESID 463 (L): C 3.750 3.750 174.979 -171.229 RESID 463 (L): CA 1.056 1.056 54.185 -53.129 RESID 463 (L): H 1.135 1.135 7.256 -6.121 N HA C CA CB H RESID 430 (T): ----- -0.263 ----- ----- ----- -0.586 RESID 431 (A): ----- -0.456 ----- ----- ----- -0.152 RESID 432 (V): ----- -0.379 ----- ----- ----- -0.200 RESID 433 (S): ----- -0.448 ----- ----- ----- -0.151 RESID 434 (E): ----- -0.309 ----- ----- ----- -0.718 RESID 435 (W): ----- -0.632 ----- ----- ----- 0.429 RESID 436 (T): ----- -0.293 ----- ----- ----- 0.277 RESID 437 (E): ----- -0.747 ----- ----- ----- 0.124 RESID 438 (Y): ----- -0.151 ----- ----- ----- 0.498 RESID 439 (K): ----- 0.605 ----- ----- ----- -0.601 RESID 440 (T): ----- -0.081 ----- ----- ----- -0.044 RESID 441 (A): ----- -0.157 ----- ----- ----- 0.345 RESID 442 (D): ----- -0.070 ----- ----- ----- -0.114 RESID 443 (G): ----- ----- ----- ----- ----- -0.775 RESID 444 (K): ----- -0.429 ----- ----- ----- 0.099 RESID 445 (T): ----- -0.569 ----- ----- ----- 0.098 RESID 446 (Y): ----- 0.334 ----- ----- ----- 0.165 RESID 447 (Y): ----- -0.120 ----- ----- ----- -0.228 RESID 448 (Y): ----- -0.416 ----- ----- ----- -0.373 RESID 449 (N): ----- -0.176 ----- ----- ----- -0.220 RESID 450 (N): ----- -0.374 ----- ----- ----- -0.285 RESID 451 (R): ----- -0.229 ----- ----- ----- -0.027 RESID 452 (T): ----- -0.439 ----- ----- ----- -0.311 RESID 453 (E): ----- 0.012 -170.454 ----- ----- -0.140 RESID 454 (E): ----- ----- -170.032 -53.678 ----- -5.145 RESID 455 (S): ----- ----- -169.744 ----- ----- -5.325 RESID 456 (T): ----- ----- -169.445 -58.952 ----- -4.943 RESID 457 (W): ----- ----- -171.934 -54.112 ----- -5.459 RESID 458 (E): ----- ----- -173.381 -54.623 ----- -6.047 RESID 459 (K): ----- ----- -171.044 -52.503 ----- -7.150 RESID 460 (P): ----- ----- -173.483 -61.353 ----- ----- RESID 461 (Q): ----- ----- -173.711 -57.413 ----- -6.787 RESID 462 (E): ----- ----- -172.367 -55.968 ----- -6.703 RESID 463 (L): ----- ----- -171.229 -53.129 ----- -6.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 26 Average Difference: 0.237 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 171.536 ppm Count: 11 Average Difference: 171.529 +/- 1.553 ppm DATA CS_STAT_INFO CA RMS: 55.818 ppm Count: 9 Average Difference: 55.748 +/- 2.961 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: 3.107 ppm Count: 34 Average Difference: 1.668 +/- 2.661 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.751 -0.592 RESID 429 (A): H 8.092 8.092 8.188 -0.096 RESID 430 (T): HA 4.095 4.095 4.250 -0.154 RESID 430 (T): H 8.045 8.045 8.707 -0.662 RESID 431 (A): HA 4.148 4.148 4.675 -0.527 RESID 431 (A): H 8.170 8.170 8.044 0.126 RESID 432 (V): HA 3.892 3.892 4.284 -0.392 RESID 432 (V): H 8.039 8.039 8.524 -0.485 RESID 433 (S): HA 4.294 4.294 4.745 -0.451 RESID 433 (S): H 8.221 8.221 8.332 -0.111 RESID 434 (E): HA 3.987 3.987 4.371 -0.384 RESID 434 (E): H 8.644 8.644 9.468 -0.824 RESID 435 (W): HA 5.114 5.114 5.585 -0.471 RESID 435 (W): H 8.059 8.059 7.587 0.472 RESID 436 (T): HA 4.327 4.327 4.716 -0.389 RESID 436 (T): H 9.307 9.307 9.086 0.221 RESID 437 (E): HA 4.182 4.182 4.924 -0.742 RESID 437 (E): H 8.375 8.375 8.431 -0.056 RESID 438 (Y): HA 4.369 4.369 4.604 -0.235 RESID 438 (Y): H 8.435 8.435 8.074 0.361 RESID 439 (K): HA 5.254 5.254 4.787 0.467 RESID 439 (K): H 8.007 8.007 8.699 -0.692 RESID 440 (T): HA 4.594 4.594 4.703 -0.109 RESID 440 (T): H 9.086 9.086 9.191 -0.105 RESID 441 (A): HA 3.965 3.965 3.985 -0.020 RESID 441 (A): H 9.053 9.053 8.749 0.304 RESID 442 (D): HA 4.459 4.459 4.486 -0.027 RESID 442 (D): H 7.879 7.879 8.124 -0.245 RESID 443 (G): H 7.816 7.816 8.636 -0.820 RESID 444 (K): HA 4.357 4.357 4.771 -0.414 RESID 444 (K): H 7.732 7.732 7.931 -0.199 RESID 445 (T): HA 4.780 4.780 5.435 -0.655 RESID 445 (T): H 8.542 8.542 8.419 0.123 RESID 446 (Y): HA 4.480 4.480 4.270 0.210 RESID 446 (Y): H 8.546 8.546 8.569 -0.023 RESID 447 (Y): HA 4.961 4.961 5.077 -0.116 RESID 447 (Y): H 8.684 8.684 8.815 -0.131 RESID 448 (Y): HA 5.396 5.396 5.502 -0.106 RESID 448 (Y): H 9.194 9.194 9.511 -0.317 RESID 449 (N): HA 4.043 4.043 4.206 -0.163 RESID 449 (N): H 8.054 8.054 8.207 -0.153 RESID 450 (N): HA 3.981 3.981 4.373 -0.392 RESID 450 (N): H 8.328 8.328 8.388 -0.060 RESID 451 (R): HA 4.059 4.059 4.193 -0.134 RESID 451 (R): H 8.219 8.219 7.767 0.452 RESID 452 (T): HA 3.851 3.851 4.269 -0.418 RESID 452 (T): H 7.646 7.646 7.914 -0.268 RESID 453 (E): HA 3.422 3.422 3.420 0.002 RESID 453 (E): C 4.135 4.135 174.472 -170.337 RESID 453 (E): H 7.729 7.729 7.708 0.021 RESID 454 (E): C 5.829 5.829 175.519 -169.690 RESID 454 (E): CA 1.924 1.924 55.441 -53.517 RESID 454 (E): H 2.058 2.058 7.148 -5.090 RESID 455 (S): C 4.621 4.621 174.386 -169.765 RESID 455 (S): H 3.492 3.492 8.788 -5.296 RESID 456 (T): C 4.780 4.780 173.857 -169.077 RESID 456 (T): CA 0.971 0.971 60.555 -59.584 RESID 456 (T): H 4.065 4.065 9.192 -5.127 RESID 457 (W): C 4.174 4.174 176.210 -172.036 RESID 457 (W): CA 2.966 2.966 57.164 -54.198 RESID 457 (W): H 3.421 3.421 8.968 -5.547 RESID 458 (E): C 2.500 2.500 176.134 -173.634 RESID 458 (E): CA 1.498 1.498 55.984 -54.486 RESID 458 (E): H 1.578 1.578 7.598 -6.020 RESID 459 (K): C 3.705 3.705 174.679 -170.974 RESID 459 (K): CA 1.155 1.155 54.488 -53.333 RESID 459 (K): H 1.242 1.242 8.384 -7.142 RESID 460 (P): C 3.566 3.566 177.044 -173.478 RESID 460 (P): CA 0.834 0.834 62.020 -61.187 RESID 461 (Q): C 3.933 3.933 175.902 -171.969 RESID 461 (Q): CA 1.733 1.733 58.287 -56.554 RESID 461 (Q): H 1.807 1.807 8.458 -6.651 RESID 462 (E): C 4.192 4.192 176.237 -172.045 RESID 462 (E): CA 1.780 1.780 56.158 -54.378 RESID 462 (E): H 1.843 1.843 7.910 -6.067 RESID 463 (L): C 3.750 3.750 176.270 -172.520 RESID 463 (L): CA 1.056 1.056 54.255 -53.199 RESID 463 (L): H 1.135 1.135 7.676 -6.541 N HA C CA CB H RESID 430 (T): ----- -0.154 ----- ----- ----- -0.662 RESID 431 (A): ----- -0.527 ----- ----- ----- 0.126 RESID 432 (V): ----- -0.392 ----- ----- ----- -0.485 RESID 433 (S): ----- -0.451 ----- ----- ----- -0.111 RESID 434 (E): ----- -0.384 ----- ----- ----- -0.824 RESID 435 (W): ----- -0.471 ----- ----- ----- 0.472 RESID 436 (T): ----- -0.389 ----- ----- ----- 0.221 RESID 437 (E): ----- -0.742 ----- ----- ----- -0.056 RESID 438 (Y): ----- -0.235 ----- ----- ----- 0.361 RESID 439 (K): ----- 0.467 ----- ----- ----- -0.692 RESID 440 (T): ----- -0.109 ----- ----- ----- -0.105 RESID 441 (A): ----- -0.020 ----- ----- ----- 0.304 RESID 442 (D): ----- -0.027 ----- ----- ----- -0.245 RESID 443 (G): ----- ----- ----- ----- ----- -0.820 RESID 444 (K): ----- -0.414 ----- ----- ----- -0.199 RESID 445 (T): ----- -0.655 ----- ----- ----- 0.123 RESID 446 (Y): ----- 0.210 ----- ----- ----- -0.023 RESID 447 (Y): ----- -0.116 ----- ----- ----- -0.131 RESID 448 (Y): ----- -0.106 ----- ----- ----- -0.317 RESID 449 (N): ----- -0.163 ----- ----- ----- -0.153 RESID 450 (N): ----- -0.392 ----- ----- ----- -0.060 RESID 451 (R): ----- -0.134 ----- ----- ----- 0.452 RESID 452 (T): ----- -0.418 ----- ----- ----- -0.268 RESID 453 (E): ----- 0.002 -170.337 ----- ----- 0.021 RESID 454 (E): ----- ----- -169.690 -53.517 ----- -5.090 RESID 455 (S): ----- ----- -169.765 ----- ----- -5.296 RESID 456 (T): ----- ----- -169.077 -59.584 ----- -5.127 RESID 457 (W): ----- ----- -172.036 -54.198 ----- -5.547 RESID 458 (E): ----- ----- -173.634 -54.486 ----- -6.020 RESID 459 (K): ----- ----- -170.974 -53.333 ----- -7.142 RESID 460 (P): ----- ----- -173.478 -61.187 ----- ----- RESID 461 (Q): ----- ----- -171.969 -56.554 ----- -6.651 RESID 462 (E): ----- ----- -172.045 -54.378 ----- -6.067 RESID 463 (L): ----- ----- -172.520 -53.199 ----- -6.541 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 26 Average Difference: 0.234 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 171.418 ppm Count: 11 Average Difference: 171.411 +/- 1.550 ppm DATA CS_STAT_INFO CA RMS: 55.672 ppm Count: 9 Average Difference: 55.604 +/- 2.914 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: 3.095 ppm Count: 34 Average Difference: 1.666 +/- 2.648 ppm