For BMRB entry 25315: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.300 -0.239 RESID 434 (E): H 8.874 8.874 8.469 0.405 RESID 435 (W): HA 5.060 5.060 4.721 0.339 RESID 435 (W): H 8.232 8.232 7.597 0.635 RESID 436 (T): HA 4.533 4.533 4.506 0.027 RESID 436 (T): H 9.295 9.295 8.518 0.777 RESID 437 (E): HA 4.165 4.165 4.067 0.098 RESID 437 (E): H 8.570 8.570 8.566 0.004 RESID 438 (R): HA 4.167 4.167 4.375 -0.208 RESID 438 (R): H 8.540 8.540 8.259 0.281 RESID 439 (K): HA 5.304 5.304 4.362 0.942 RESID 439 (K): H 7.837 7.837 8.447 -0.610 RESID 440 (T): HA 4.632 4.632 4.408 0.224 RESID 440 (T): H 9.151 9.151 7.766 1.385 RESID 441 (A): HA 3.971 3.971 4.104 -0.133 RESID 441 (A): H 9.083 9.083 8.616 0.467 RESID 442 (D): HA 4.473 4.473 4.506 -0.033 RESID 442 (D): H 7.887 7.887 8.062 -0.175 RESID 443 (G): H 7.785 7.785 7.861 -0.076 RESID 444 (K): HA 4.359 4.359 4.819 -0.460 RESID 444 (K): H 7.816 7.816 7.653 0.163 RESID 445 (T): HA 4.697 4.697 4.789 -0.092 RESID 445 (T): H 8.641 8.641 8.747 -0.106 RESID 446 (Y): HA 4.313 4.313 4.073 0.240 RESID 446 (Y): H 8.534 8.534 7.667 0.867 RESID 447 (Y): HA 4.926 4.926 5.562 -0.636 RESID 447 (Y): H 8.687 8.687 8.275 0.412 RESID 448 (Y): HA 5.356 5.356 5.237 0.119 RESID 448 (Y): H 9.086 9.086 8.295 0.791 RESID 449 (N): HA 4.019 4.019 4.532 -0.513 RESID 449 (N): H 7.983 7.983 8.470 -0.487 RESID 450 (N): HA 3.925 3.925 4.567 -0.642 RESID 450 (N): H 8.311 8.311 8.542 -0.231 RESID 451 (R): HA 4.059 4.059 3.982 0.076 RESID 451 (R): H 8.323 8.323 8.168 0.155 RESID 452 (T): HA 3.777 3.777 4.515 -0.738 RESID 452 (T): H 7.717 7.717 7.873 -0.156 RESID 453 (L): HA 3.499 3.499 4.180 -0.681 RESID 453 (L): H 7.670 7.670 7.846 -0.176 RESID 454 (E): HA 4.200 4.200 4.734 -0.534 RESID 454 (E): H 6.932 6.932 7.755 -0.823 RESID 455 (S): HA 5.784 5.784 5.580 0.204 RESID 455 (S): H 8.223 8.223 8.790 -0.567 RESID 456 (T): HA 4.575 4.575 4.820 -0.245 RESID 456 (T): H 9.235 9.235 8.893 0.342 RESID 457 (W): HA 4.719 4.719 4.997 -0.278 RESID 457 (W): H 8.384 8.384 8.547 -0.163 RESID 458 (E): HA 4.194 4.194 4.493 -0.299 RESID 458 (E): H 7.941 7.941 7.752 0.189 RESID 459 (K): HA 2.389 2.389 3.802 -1.413 RESID 459 (K): H 8.234 8.234 8.325 -0.091 RESID 460 (P): HA 3.716 3.716 4.242 -0.526 RESID 461 (Q): HA 3.531 3.531 4.131 -0.600 RESID 461 (Q): H 8.356 8.356 8.596 -0.240 RESID 462 (E): HA 4.050 4.050 4.288 -0.238 RESID 462 (E): H 8.756 8.756 8.701 0.055 RESID 463 (L): HA 4.236 4.236 4.224 0.012 RESID 463 (L): H 7.341 7.341 7.589 -0.248 N HA C CA CB H RESID 435 (W): ----- 0.339 ----- ----- ----- 0.635 RESID 436 (T): ----- 0.027 ----- ----- ----- 0.777 RESID 437 (E): ----- 0.098 ----- ----- ----- 0.004 RESID 438 (R): ----- -0.208 ----- ----- ----- 0.281 RESID 439 (K): ----- 0.942 ----- ----- ----- -0.610 RESID 440 (T): ----- 0.224 ----- ----- ----- 1.385 RESID 441 (A): ----- -0.133 ----- ----- ----- 0.467 RESID 442 (D): ----- -0.033 ----- ----- ----- -0.175 RESID 443 (G): ----- ----- ----- ----- ----- -0.076 RESID 444 (K): ----- -0.460 ----- ----- ----- 0.163 RESID 445 (T): ----- -0.092 ----- ----- ----- -0.106 RESID 446 (Y): ----- 0.240 ----- ----- ----- 0.867 RESID 447 (Y): ----- -0.636 ----- ----- ----- 0.412 RESID 448 (Y): ----- 0.119 ----- ----- ----- 0.791 RESID 449 (N): ----- -0.513 ----- ----- ----- -0.487 RESID 450 (N): ----- -0.642 ----- ----- ----- -0.231 RESID 451 (R): ----- 0.076 ----- ----- ----- 0.155 RESID 452 (T): ----- -0.738 ----- ----- ----- -0.156 RESID 453 (L): ----- -0.681 ----- ----- ----- -0.176 RESID 454 (E): ----- -0.534 ----- ----- ----- -0.823 RESID 455 (S): ----- 0.204 ----- ----- ----- -0.567 RESID 456 (T): ----- -0.245 ----- ----- ----- 0.342 RESID 457 (W): ----- -0.278 ----- ----- ----- -0.163 RESID 458 (E): ----- -0.299 ----- ----- ----- 0.189 RESID 459 (K): ----- -1.413 ----- ----- ----- -0.091 RESID 460 (P): ----- -0.526 ----- ----- ----- ----- RESID 461 (Q): ----- -0.600 ----- ----- ----- -0.240 RESID 462 (E): ----- -0.238 ----- ----- ----- 0.055 RESID 463 (L): ----- 0.012 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 31 Average Difference: 0.195 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 29 Average Difference: -0.096 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.270 -0.209 RESID 434 (E): H 8.874 8.874 8.516 0.358 RESID 435 (W): HA 5.060 5.060 4.790 0.270 RESID 435 (W): H 8.232 8.232 7.672 0.560 RESID 436 (T): HA 4.533 4.533 4.275 0.258 RESID 436 (T): H 9.295 9.295 8.693 0.602 RESID 437 (E): HA 4.165 4.165 3.714 0.451 RESID 437 (E): H 8.570 8.570 8.359 0.211 RESID 438 (R): HA 4.167 4.167 4.294 -0.127 RESID 438 (R): H 8.540 8.540 7.450 1.090 RESID 439 (K): HA 5.304 5.304 4.602 0.702 RESID 439 (K): H 7.837 7.837 8.421 -0.584 RESID 440 (T): HA 4.632 4.632 4.535 0.097 RESID 440 (T): H 9.151 9.151 8.321 0.830 RESID 441 (A): HA 3.971 3.971 4.103 -0.132 RESID 441 (A): H 9.083 9.083 8.613 0.470 RESID 442 (D): HA 4.473 4.473 4.572 -0.099 RESID 442 (D): H 7.887 7.887 7.897 -0.010 RESID 443 (G): H 7.785 7.785 8.063 -0.278 RESID 444 (K): HA 4.359 4.359 4.781 -0.422 RESID 444 (K): H 7.816 7.816 7.661 0.155 RESID 445 (T): HA 4.697 4.697 4.772 -0.075 RESID 445 (T): H 8.641 8.641 8.825 -0.184 RESID 446 (Y): HA 4.313 4.313 4.068 0.245 RESID 446 (Y): H 8.534 8.534 7.893 0.641 RESID 447 (Y): HA 4.926 4.926 5.456 -0.530 RESID 447 (Y): H 8.687 8.687 8.569 0.118 RESID 448 (Y): HA 5.356 5.356 5.134 0.222 RESID 448 (Y): H 9.086 9.086 8.189 0.897 RESID 449 (N): HA 4.019 4.019 5.001 -0.982 RESID 449 (N): H 7.983 7.983 8.754 -0.771 RESID 450 (N): HA 3.925 3.925 4.626 -0.701 RESID 450 (N): H 8.311 8.311 8.078 0.233 RESID 451 (R): HA 4.059 4.059 4.099 -0.040 RESID 451 (R): H 8.323 8.323 7.934 0.389 RESID 452 (T): HA 3.777 3.777 4.409 -0.632 RESID 452 (T): H 7.717 7.717 8.910 -1.193 RESID 453 (L): HA 3.499 3.499 4.210 -0.711 RESID 453 (L): H 7.670 7.670 7.738 -0.068 RESID 454 (E): HA 4.200 4.200 4.597 -0.397 RESID 454 (E): H 6.932 6.932 7.809 -0.877 RESID 455 (S): HA 5.784 5.784 5.107 0.677 RESID 455 (S): H 8.223 8.223 9.071 -0.848 RESID 456 (T): HA 4.575 4.575 5.010 -0.435 RESID 456 (T): H 9.235 9.235 9.079 0.156 RESID 457 (W): HA 4.719 4.719 5.247 -0.528 RESID 457 (W): H 8.384 8.384 9.070 -0.686 RESID 458 (E): HA 4.194 4.194 4.612 -0.418 RESID 458 (E): H 7.941 7.941 7.706 0.235 RESID 459 (K): HA 2.389 2.389 3.678 -1.289 RESID 459 (K): H 8.234 8.234 8.490 -0.256 RESID 460 (P): HA 3.716 3.716 4.097 -0.381 RESID 461 (Q): HA 3.531 3.531 4.176 -0.645 RESID 461 (Q): H 8.356 8.356 8.397 -0.041 RESID 462 (E): HA 4.050 4.050 4.170 -0.120 RESID 462 (E): H 8.756 8.756 8.544 0.212 RESID 463 (L): HA 4.236 4.236 4.378 -0.142 RESID 463 (L): H 7.341 7.341 7.577 -0.236 N HA C CA CB H RESID 435 (W): ----- 0.270 ----- ----- ----- 0.560 RESID 436 (T): ----- 0.258 ----- ----- ----- 0.602 RESID 437 (E): ----- 0.451 ----- ----- ----- 0.211 RESID 438 (R): ----- -0.127 ----- ----- ----- 1.090 RESID 439 (K): ----- 0.702 ----- ----- ----- -0.584 RESID 440 (T): ----- 0.097 ----- ----- ----- 0.830 RESID 441 (A): ----- -0.132 ----- ----- ----- 0.470 RESID 442 (D): ----- -0.099 ----- ----- ----- -0.010 RESID 443 (G): ----- ----- ----- ----- ----- -0.278 RESID 444 (K): ----- -0.422 ----- ----- ----- 0.155 RESID 445 (T): ----- -0.075 ----- ----- ----- -0.184 RESID 446 (Y): ----- 0.245 ----- ----- ----- 0.641 RESID 447 (Y): ----- -0.530 ----- ----- ----- 0.118 RESID 448 (Y): ----- 0.222 ----- ----- ----- 0.897 RESID 449 (N): ----- -0.982 ----- ----- ----- -0.771 RESID 450 (N): ----- -0.701 ----- ----- ----- 0.233 RESID 451 (R): ----- -0.040 ----- ----- ----- 0.389 RESID 452 (T): ----- -0.632 ----- ----- ----- -1.193 RESID 453 (L): ----- -0.711 ----- ----- ----- -0.068 RESID 454 (E): ----- -0.397 ----- ----- ----- -0.877 RESID 455 (S): ----- 0.677 ----- ----- ----- -0.848 RESID 456 (T): ----- -0.435 ----- ----- ----- 0.156 RESID 457 (W): ----- -0.528 ----- ----- ----- -0.686 RESID 458 (E): ----- -0.418 ----- ----- ----- 0.235 RESID 459 (K): ----- -1.289 ----- ----- ----- -0.256 RESID 460 (P): ----- -0.381 ----- ----- ----- ----- RESID 461 (Q): ----- -0.645 ----- ----- ----- -0.041 RESID 462 (E): ----- -0.120 ----- ----- ----- 0.212 RESID 463 (L): ----- -0.142 ----- ----- ----- -0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 31 Average Difference: 0.189 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 29 Average Difference: -0.039 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.193 -0.132 RESID 434 (E): H 8.874 8.874 8.691 0.183 RESID 435 (W): HA 5.060 5.060 4.710 0.350 RESID 435 (W): H 8.232 8.232 7.738 0.494 RESID 436 (T): HA 4.533 4.533 4.381 0.152 RESID 436 (T): H 9.295 9.295 8.347 0.948 RESID 437 (E): HA 4.165 4.165 3.786 0.379 RESID 437 (E): H 8.570 8.570 8.342 0.228 RESID 438 (R): HA 4.167 4.167 4.233 -0.066 RESID 438 (R): H 8.540 8.540 8.079 0.461 RESID 439 (K): HA 5.304 5.304 4.637 0.667 RESID 439 (K): H 7.837 7.837 8.399 -0.562 RESID 440 (T): HA 4.632 4.632 4.549 0.083 RESID 440 (T): H 9.151 9.151 8.461 0.690 RESID 441 (A): HA 3.971 3.971 4.113 -0.142 RESID 441 (A): H 9.083 9.083 8.615 0.468 RESID 442 (D): HA 4.473 4.473 4.548 -0.075 RESID 442 (D): H 7.887 7.887 7.983 -0.096 RESID 443 (G): H 7.785 7.785 7.943 -0.158 RESID 444 (K): HA 4.359 4.359 4.843 -0.484 RESID 444 (K): H 7.816 7.816 7.705 0.111 RESID 445 (T): HA 4.697 4.697 4.914 -0.217 RESID 445 (T): H 8.641 8.641 8.886 -0.245 RESID 446 (Y): HA 4.313 4.313 4.445 -0.132 RESID 446 (Y): H 8.534 8.534 8.178 0.356 RESID 447 (Y): HA 4.926 4.926 5.427 -0.501 RESID 447 (Y): H 8.687 8.687 8.586 0.101 RESID 448 (Y): HA 5.356 5.356 5.395 -0.039 RESID 448 (Y): H 9.086 9.086 8.038 1.048 RESID 449 (N): HA 4.019 4.019 4.584 -0.565 RESID 449 (N): H 7.983 7.983 8.219 -0.236 RESID 450 (N): HA 3.925 3.925 4.617 -0.692 RESID 450 (N): H 8.311 8.311 8.529 -0.218 RESID 451 (R): HA 4.059 4.059 3.989 0.070 RESID 451 (R): H 8.323 8.323 7.932 0.391 RESID 452 (T): HA 3.777 3.777 4.421 -0.644 RESID 452 (T): H 7.717 7.717 7.924 -0.207 RESID 453 (L): HA 3.499 3.499 4.269 -0.770 RESID 453 (L): H 7.670 7.670 7.871 -0.201 RESID 454 (E): HA 4.200 4.200 4.863 -0.663 RESID 454 (E): H 6.932 6.932 7.846 -0.914 RESID 455 (S): HA 5.784 5.784 5.548 0.236 RESID 455 (S): H 8.223 8.223 8.873 -0.650 RESID 456 (T): HA 4.575 4.575 4.866 -0.291 RESID 456 (T): H 9.235 9.235 8.921 0.314 RESID 457 (W): HA 4.719 4.719 5.097 -0.378 RESID 457 (W): H 8.384 8.384 9.138 -0.754 RESID 458 (E): HA 4.194 4.194 4.573 -0.379 RESID 458 (E): H 7.941 7.941 8.051 -0.110 RESID 459 (K): HA 2.389 2.389 3.827 -1.438 RESID 459 (K): H 8.234 8.234 8.343 -0.109 RESID 460 (P): HA 3.716 3.716 4.211 -0.495 RESID 461 (Q): HA 3.531 3.531 3.979 -0.448 RESID 461 (Q): H 8.356 8.356 8.622 -0.266 RESID 462 (E): HA 4.050 4.050 4.240 -0.190 RESID 462 (E): H 8.756 8.756 8.420 0.336 RESID 463 (L): HA 4.236 4.236 4.430 -0.194 RESID 463 (L): H 7.341 7.341 7.312 0.029 N HA C CA CB H RESID 435 (W): ----- 0.350 ----- ----- ----- 0.494 RESID 436 (T): ----- 0.152 ----- ----- ----- 0.948 RESID 437 (E): ----- 0.379 ----- ----- ----- 0.228 RESID 438 (R): ----- -0.066 ----- ----- ----- 0.461 RESID 439 (K): ----- 0.667 ----- ----- ----- -0.562 RESID 440 (T): ----- 0.083 ----- ----- ----- 0.690 RESID 441 (A): ----- -0.142 ----- ----- ----- 0.468 RESID 442 (D): ----- -0.075 ----- ----- ----- -0.096 RESID 443 (G): ----- ----- ----- ----- ----- -0.158 RESID 444 (K): ----- -0.484 ----- ----- ----- 0.111 RESID 445 (T): ----- -0.217 ----- ----- ----- -0.245 RESID 446 (Y): ----- -0.132 ----- ----- ----- 0.356 RESID 447 (Y): ----- -0.501 ----- ----- ----- 0.101 RESID 448 (Y): ----- -0.039 ----- ----- ----- 1.048 RESID 449 (N): ----- -0.565 ----- ----- ----- -0.236 RESID 450 (N): ----- -0.692 ----- ----- ----- -0.218 RESID 451 (R): ----- 0.070 ----- ----- ----- 0.391 RESID 452 (T): ----- -0.644 ----- ----- ----- -0.207 RESID 453 (L): ----- -0.770 ----- ----- ----- -0.201 RESID 454 (E): ----- -0.663 ----- ----- ----- -0.914 RESID 455 (S): ----- 0.236 ----- ----- ----- -0.650 RESID 456 (T): ----- -0.291 ----- ----- ----- 0.314 RESID 457 (W): ----- -0.378 ----- ----- ----- -0.754 RESID 458 (E): ----- -0.379 ----- ----- ----- -0.110 RESID 459 (K): ----- -1.438 ----- ----- ----- -0.109 RESID 460 (P): ----- -0.495 ----- ----- ----- ----- RESID 461 (Q): ----- -0.448 ----- ----- ----- -0.266 RESID 462 (E): ----- -0.190 ----- ----- ----- 0.336 RESID 463 (L): ----- -0.194 ----- ----- ----- 0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 31 Average Difference: 0.220 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 29 Average Difference: -0.049 +/- 0.470 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 3.908 0.153 RESID 434 (E): H 8.874 8.874 8.718 0.156 RESID 435 (W): HA 5.060 5.060 4.897 0.163 RESID 435 (W): H 8.232 8.232 7.261 0.971 RESID 436 (T): HA 4.533 4.533 4.461 0.072 RESID 436 (T): H 9.295 9.295 8.376 0.919 RESID 437 (E): HA 4.165 4.165 3.637 0.528 RESID 437 (E): H 8.570 8.570 8.484 0.086 RESID 438 (R): HA 4.167 4.167 4.319 -0.152 RESID 438 (R): H 8.540 8.540 7.339 1.201 RESID 439 (K): HA 5.304 5.304 4.466 0.838 RESID 439 (K): H 7.837 7.837 8.513 -0.676 RESID 440 (T): HA 4.632 4.632 4.555 0.077 RESID 440 (T): H 9.151 9.151 8.621 0.530 RESID 441 (A): HA 3.971 3.971 4.217 -0.246 RESID 441 (A): H 9.083 9.083 8.578 0.505 RESID 442 (D): HA 4.473 4.473 4.568 -0.095 RESID 442 (D): H 7.887 7.887 8.005 -0.118 RESID 443 (G): H 7.785 7.785 7.741 0.044 RESID 444 (K): HA 4.359 4.359 4.862 -0.503 RESID 444 (K): H 7.816 7.816 7.672 0.144 RESID 445 (T): HA 4.697 4.697 4.778 -0.081 RESID 445 (T): H 8.641 8.641 8.921 -0.280 RESID 446 (Y): HA 4.313 4.313 3.949 0.364 RESID 446 (Y): H 8.534 8.534 7.950 0.584 RESID 447 (Y): HA 4.926 4.926 5.413 -0.487 RESID 447 (Y): H 8.687 8.687 8.664 0.023 RESID 448 (Y): HA 5.356 5.356 4.844 0.512 RESID 448 (Y): H 9.086 9.086 8.164 0.922 RESID 449 (N): HA 4.019 4.019 4.793 -0.774 RESID 449 (N): H 7.983 7.983 8.723 -0.740 RESID 450 (N): HA 3.925 3.925 4.437 -0.512 RESID 450 (N): H 8.311 8.311 8.279 0.032 RESID 451 (R): HA 4.059 4.059 4.078 -0.019 RESID 451 (R): H 8.323 8.323 7.953 0.370 RESID 452 (T): HA 3.777 3.777 4.403 -0.626 RESID 452 (T): H 7.717 7.717 8.737 -1.020 RESID 453 (L): HA 3.499 3.499 4.182 -0.683 RESID 453 (L): H 7.670 7.670 7.663 0.007 RESID 454 (E): HA 4.200 4.200 4.675 -0.475 RESID 454 (E): H 6.932 6.932 8.056 -1.124 RESID 455 (S): HA 5.784 5.784 5.050 0.734 RESID 455 (S): H 8.223 8.223 9.004 -0.781 RESID 456 (T): HA 4.575 4.575 4.995 -0.420 RESID 456 (T): H 9.235 9.235 9.141 0.094 RESID 457 (W): HA 4.719 4.719 5.221 -0.502 RESID 457 (W): H 8.384 8.384 8.894 -0.510 RESID 458 (E): HA 4.194 4.194 4.585 -0.391 RESID 458 (E): H 7.941 7.941 7.829 0.112 RESID 459 (K): HA 2.389 2.389 3.600 -1.211 RESID 459 (K): H 8.234 8.234 8.341 -0.107 RESID 460 (P): HA 3.716 3.716 4.161 -0.445 RESID 461 (Q): HA 3.531 3.531 4.020 -0.489 RESID 461 (Q): H 8.356 8.356 8.484 -0.128 RESID 462 (E): HA 4.050 4.050 4.131 -0.081 RESID 462 (E): H 8.756 8.756 8.370 0.386 RESID 463 (L): HA 4.236 4.236 4.285 -0.049 RESID 463 (L): H 7.341 7.341 7.304 0.037 N HA C CA CB H RESID 435 (W): ----- 0.163 ----- ----- ----- 0.971 RESID 436 (T): ----- 0.072 ----- ----- ----- 0.919 RESID 437 (E): ----- 0.528 ----- ----- ----- 0.086 RESID 438 (R): ----- -0.152 ----- ----- ----- 1.201 RESID 439 (K): ----- 0.838 ----- ----- ----- -0.676 RESID 440 (T): ----- 0.077 ----- ----- ----- 0.530 RESID 441 (A): ----- -0.246 ----- ----- ----- 0.505 RESID 442 (D): ----- -0.095 ----- ----- ----- -0.118 RESID 443 (G): ----- ----- ----- ----- ----- 0.044 RESID 444 (K): ----- -0.503 ----- ----- ----- 0.144 RESID 445 (T): ----- -0.081 ----- ----- ----- -0.280 RESID 446 (Y): ----- 0.364 ----- ----- ----- 0.584 RESID 447 (Y): ----- -0.487 ----- ----- ----- 0.023 RESID 448 (Y): ----- 0.512 ----- ----- ----- 0.922 RESID 449 (N): ----- -0.774 ----- ----- ----- -0.740 RESID 450 (N): ----- -0.512 ----- ----- ----- 0.032 RESID 451 (R): ----- -0.019 ----- ----- ----- 0.370 RESID 452 (T): ----- -0.626 ----- ----- ----- -1.020 RESID 453 (L): ----- -0.683 ----- ----- ----- 0.007 RESID 454 (E): ----- -0.475 ----- ----- ----- -1.124 RESID 455 (S): ----- 0.734 ----- ----- ----- -0.781 RESID 456 (T): ----- -0.420 ----- ----- ----- 0.094 RESID 457 (W): ----- -0.502 ----- ----- ----- -0.510 RESID 458 (E): ----- -0.391 ----- ----- ----- 0.112 RESID 459 (K): ----- -1.211 ----- ----- ----- -0.107 RESID 460 (P): ----- -0.445 ----- ----- ----- ----- RESID 461 (Q): ----- -0.489 ----- ----- ----- -0.128 RESID 462 (E): ----- -0.081 ----- ----- ----- 0.386 RESID 463 (L): ----- -0.049 ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 31 Average Difference: 0.148 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 29 Average Difference: -0.057 +/- 0.583 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.184 -0.123 RESID 434 (E): H 8.874 8.874 8.608 0.266 RESID 435 (W): HA 5.060 5.060 4.646 0.414 RESID 435 (W): H 8.232 8.232 7.798 0.434 RESID 436 (T): HA 4.533 4.533 4.374 0.159 RESID 436 (T): H 9.295 9.295 8.248 1.047 RESID 437 (E): HA 4.165 4.165 3.672 0.493 RESID 437 (E): H 8.570 8.570 8.478 0.092 RESID 438 (R): HA 4.167 4.167 4.293 -0.127 RESID 438 (R): H 8.540 8.540 7.422 1.118 RESID 439 (K): HA 5.304 5.304 4.429 0.875 RESID 439 (K): H 7.837 7.837 8.567 -0.730 RESID 440 (T): HA 4.632 4.632 4.597 0.035 RESID 440 (T): H 9.151 9.151 8.549 0.602 RESID 441 (A): HA 3.971 3.971 4.173 -0.202 RESID 441 (A): H 9.083 9.083 8.637 0.446 RESID 442 (D): HA 4.473 4.473 4.587 -0.114 RESID 442 (D): H 7.887 7.887 7.941 -0.054 RESID 443 (G): H 7.785 7.785 7.954 -0.169 RESID 444 (K): HA 4.359 4.359 4.860 -0.501 RESID 444 (K): H 7.816 7.816 7.670 0.146 RESID 445 (T): HA 4.697 4.697 4.899 -0.202 RESID 445 (T): H 8.641 8.641 8.874 -0.233 RESID 446 (Y): HA 4.313 4.313 3.943 0.370 RESID 446 (Y): H 8.534 8.534 8.271 0.263 RESID 447 (Y): HA 4.926 4.926 5.424 -0.498 RESID 447 (Y): H 8.687 8.687 8.941 -0.254 RESID 448 (Y): HA 5.356 5.356 5.348 0.008 RESID 448 (Y): H 9.086 9.086 8.022 1.064 RESID 449 (N): HA 4.019 4.019 4.648 -0.629 RESID 449 (N): H 7.983 7.983 8.578 -0.595 RESID 450 (N): HA 3.925 3.925 4.611 -0.686 RESID 450 (N): H 8.311 8.311 8.605 -0.294 RESID 451 (R): HA 4.059 4.059 4.072 -0.013 RESID 451 (R): H 8.323 8.323 8.831 -0.508 RESID 452 (T): HA 3.777 3.777 4.420 -0.643 RESID 452 (T): H 7.717 7.717 7.718 -0.001 RESID 453 (L): HA 3.499 3.499 4.227 -0.728 RESID 453 (L): H 7.670 7.670 7.774 -0.104 RESID 454 (E): HA 4.200 4.200 4.813 -0.613 RESID 454 (E): H 6.932 6.932 7.784 -0.852 RESID 455 (S): HA 5.784 5.784 5.662 0.122 RESID 455 (S): H 8.223 8.223 8.788 -0.565 RESID 456 (T): HA 4.575 4.575 5.014 -0.439 RESID 456 (T): H 9.235 9.235 8.857 0.378 RESID 457 (W): HA 4.719 4.719 5.367 -0.648 RESID 457 (W): H 8.384 8.384 8.880 -0.496 RESID 458 (E): HA 4.194 4.194 4.585 -0.391 RESID 458 (E): H 7.941 7.941 7.882 0.059 RESID 459 (K): HA 2.389 2.389 3.668 -1.279 RESID 459 (K): H 8.234 8.234 8.395 -0.161 RESID 460 (P): HA 3.716 3.716 4.238 -0.522 RESID 461 (Q): HA 3.531 3.531 4.021 -0.490 RESID 461 (Q): H 8.356 8.356 8.731 -0.375 RESID 462 (E): HA 4.050 4.050 4.130 -0.080 RESID 462 (E): H 8.756 8.756 8.391 0.365 RESID 463 (L): HA 4.236 4.236 4.411 -0.175 RESID 463 (L): H 7.341 7.341 7.182 0.159 N HA C CA CB H RESID 435 (W): ----- 0.414 ----- ----- ----- 0.434 RESID 436 (T): ----- 0.159 ----- ----- ----- 1.047 RESID 437 (E): ----- 0.493 ----- ----- ----- 0.092 RESID 438 (R): ----- -0.127 ----- ----- ----- 1.118 RESID 439 (K): ----- 0.875 ----- ----- ----- -0.730 RESID 440 (T): ----- 0.035 ----- ----- ----- 0.602 RESID 441 (A): ----- -0.202 ----- ----- ----- 0.446 RESID 442 (D): ----- -0.114 ----- ----- ----- -0.054 RESID 443 (G): ----- ----- ----- ----- ----- -0.169 RESID 444 (K): ----- -0.501 ----- ----- ----- 0.146 RESID 445 (T): ----- -0.202 ----- ----- ----- -0.233 RESID 446 (Y): ----- 0.370 ----- ----- ----- 0.263 RESID 447 (Y): ----- -0.498 ----- ----- ----- -0.254 RESID 448 (Y): ----- 0.008 ----- ----- ----- 1.064 RESID 449 (N): ----- -0.629 ----- ----- ----- -0.595 RESID 450 (N): ----- -0.686 ----- ----- ----- -0.294 RESID 451 (R): ----- -0.013 ----- ----- ----- -0.508 RESID 452 (T): ----- -0.643 ----- ----- ----- -0.001 RESID 453 (L): ----- -0.728 ----- ----- ----- -0.104 RESID 454 (E): ----- -0.613 ----- ----- ----- -0.852 RESID 455 (S): ----- 0.122 ----- ----- ----- -0.565 RESID 456 (T): ----- -0.439 ----- ----- ----- 0.378 RESID 457 (W): ----- -0.648 ----- ----- ----- -0.496 RESID 458 (E): ----- -0.391 ----- ----- ----- 0.059 RESID 459 (K): ----- -1.279 ----- ----- ----- -0.161 RESID 460 (P): ----- -0.522 ----- ----- ----- ----- RESID 461 (Q): ----- -0.490 ----- ----- ----- -0.375 RESID 462 (E): ----- -0.080 ----- ----- ----- 0.365 RESID 463 (L): ----- -0.175 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 31 Average Difference: 0.207 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 29 Average Difference: -0.036 +/- 0.518 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.205 -0.144 RESID 434 (E): H 8.874 8.874 8.516 0.358 RESID 435 (W): HA 5.060 5.060 4.887 0.173 RESID 435 (W): H 8.232 8.232 7.680 0.552 RESID 436 (T): HA 4.533 4.533 4.438 0.095 RESID 436 (T): H 9.295 9.295 8.328 0.967 RESID 437 (E): HA 4.165 4.165 4.066 0.099 RESID 437 (E): H 8.570 8.570 8.465 0.105 RESID 438 (R): HA 4.167 4.167 4.134 0.033 RESID 438 (R): H 8.540 8.540 7.331 1.209 RESID 439 (K): HA 5.304 5.304 4.308 0.996 RESID 439 (K): H 7.837 7.837 8.472 -0.635 RESID 440 (T): HA 4.632 4.632 4.527 0.105 RESID 440 (T): H 9.151 9.151 8.001 1.150 RESID 441 (A): HA 3.971 3.971 4.208 -0.237 RESID 441 (A): H 9.083 9.083 8.623 0.460 RESID 442 (D): HA 4.473 4.473 4.571 -0.098 RESID 442 (D): H 7.887 7.887 8.132 -0.245 RESID 443 (G): H 7.785 7.785 7.734 0.051 RESID 444 (K): HA 4.359 4.359 4.826 -0.467 RESID 444 (K): H 7.816 7.816 7.682 0.134 RESID 445 (T): HA 4.697 4.697 4.985 -0.288 RESID 445 (T): H 8.641 8.641 8.824 -0.183 RESID 446 (Y): HA 4.313 4.313 3.982 0.331 RESID 446 (Y): H 8.534 8.534 7.862 0.672 RESID 447 (Y): HA 4.926 4.926 5.282 -0.356 RESID 447 (Y): H 8.687 8.687 8.674 0.013 RESID 448 (Y): HA 5.356 5.356 5.220 0.136 RESID 448 (Y): H 9.086 9.086 8.195 0.891 RESID 449 (N): HA 4.019 4.019 4.855 -0.836 RESID 449 (N): H 7.983 7.983 8.736 -0.753 RESID 450 (N): HA 3.925 3.925 4.505 -0.580 RESID 450 (N): H 8.311 8.311 8.234 0.077 RESID 451 (R): HA 4.059 4.059 3.954 0.105 RESID 451 (R): H 8.323 8.323 7.828 0.495 RESID 452 (T): HA 3.777 3.777 4.453 -0.676 RESID 452 (T): H 7.717 7.717 8.469 -0.752 RESID 453 (L): HA 3.499 3.499 4.205 -0.706 RESID 453 (L): H 7.670 7.670 7.784 -0.114 RESID 454 (E): HA 4.200 4.200 4.696 -0.496 RESID 454 (E): H 6.932 6.932 7.681 -0.749 RESID 455 (S): HA 5.784 5.784 5.049 0.735 RESID 455 (S): H 8.223 8.223 8.957 -0.734 RESID 456 (T): HA 4.575 4.575 4.979 -0.404 RESID 456 (T): H 9.235 9.235 9.131 0.104 RESID 457 (W): HA 4.719 4.719 5.156 -0.437 RESID 457 (W): H 8.384 8.384 8.957 -0.573 RESID 458 (E): HA 4.194 4.194 4.573 -0.379 RESID 458 (E): H 7.941 7.941 7.566 0.375 RESID 459 (K): HA 2.389 2.389 3.708 -1.319 RESID 459 (K): H 8.234 8.234 8.279 -0.045 RESID 460 (P): HA 3.716 3.716 4.192 -0.476 RESID 461 (Q): HA 3.531 3.531 3.892 -0.361 RESID 461 (Q): H 8.356 8.356 8.669 -0.313 RESID 462 (E): HA 4.050 4.050 4.098 -0.048 RESID 462 (E): H 8.756 8.756 8.369 0.387 RESID 463 (L): HA 4.236 4.236 4.461 -0.225 RESID 463 (L): H 7.341 7.341 7.148 0.193 N HA C CA CB H RESID 435 (W): ----- 0.173 ----- ----- ----- 0.552 RESID 436 (T): ----- 0.095 ----- ----- ----- 0.967 RESID 437 (E): ----- 0.099 ----- ----- ----- 0.105 RESID 438 (R): ----- 0.033 ----- ----- ----- 1.209 RESID 439 (K): ----- 0.996 ----- ----- ----- -0.635 RESID 440 (T): ----- 0.105 ----- ----- ----- 1.150 RESID 441 (A): ----- -0.237 ----- ----- ----- 0.460 RESID 442 (D): ----- -0.098 ----- ----- ----- -0.245 RESID 443 (G): ----- ----- ----- ----- ----- 0.051 RESID 444 (K): ----- -0.467 ----- ----- ----- 0.134 RESID 445 (T): ----- -0.288 ----- ----- ----- -0.183 RESID 446 (Y): ----- 0.331 ----- ----- ----- 0.672 RESID 447 (Y): ----- -0.356 ----- ----- ----- 0.013 RESID 448 (Y): ----- 0.136 ----- ----- ----- 0.891 RESID 449 (N): ----- -0.836 ----- ----- ----- -0.753 RESID 450 (N): ----- -0.580 ----- ----- ----- 0.077 RESID 451 (R): ----- 0.105 ----- ----- ----- 0.495 RESID 452 (T): ----- -0.676 ----- ----- ----- -0.752 RESID 453 (L): ----- -0.706 ----- ----- ----- -0.114 RESID 454 (E): ----- -0.496 ----- ----- ----- -0.749 RESID 455 (S): ----- 0.735 ----- ----- ----- -0.734 RESID 456 (T): ----- -0.404 ----- ----- ----- 0.104 RESID 457 (W): ----- -0.437 ----- ----- ----- -0.573 RESID 458 (E): ----- -0.379 ----- ----- ----- 0.375 RESID 459 (K): ----- -1.319 ----- ----- ----- -0.045 RESID 460 (P): ----- -0.476 ----- ----- ----- ----- RESID 461 (Q): ----- -0.361 ----- ----- ----- -0.313 RESID 462 (E): ----- -0.048 ----- ----- ----- 0.387 RESID 463 (L): ----- -0.225 ----- ----- ----- 0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 31 Average Difference: 0.177 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 29 Average Difference: -0.107 +/- 0.569 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.402 -0.341 RESID 434 (E): H 8.874 8.874 8.503 0.371 RESID 435 (W): HA 5.060 5.060 4.941 0.119 RESID 435 (W): H 8.232 8.232 7.461 0.771 RESID 436 (T): HA 4.533 4.533 4.398 0.135 RESID 436 (T): H 9.295 9.295 8.435 0.860 RESID 437 (E): HA 4.165 4.165 3.874 0.291 RESID 437 (E): H 8.570 8.570 8.057 0.513 RESID 438 (R): HA 4.167 4.167 4.238 -0.071 RESID 438 (R): H 8.540 8.540 7.391 1.149 RESID 439 (K): HA 5.304 5.304 4.458 0.846 RESID 439 (K): H 7.837 7.837 8.400 -0.563 RESID 440 (T): HA 4.632 4.632 4.512 0.120 RESID 440 (T): H 9.151 9.151 7.981 1.170 RESID 441 (A): HA 3.971 3.971 4.203 -0.232 RESID 441 (A): H 9.083 9.083 8.590 0.493 RESID 442 (D): HA 4.473 4.473 4.555 -0.082 RESID 442 (D): H 7.887 7.887 7.922 -0.035 RESID 443 (G): H 7.785 7.785 7.805 -0.020 RESID 444 (K): HA 4.359 4.359 4.870 -0.511 RESID 444 (K): H 7.816 7.816 7.643 0.173 RESID 445 (T): HA 4.697 4.697 4.896 -0.199 RESID 445 (T): H 8.641 8.641 8.602 0.039 RESID 446 (Y): HA 4.313 4.313 4.051 0.262 RESID 446 (Y): H 8.534 8.534 7.976 0.558 RESID 447 (Y): HA 4.926 4.926 5.286 -0.360 RESID 447 (Y): H 8.687 8.687 8.575 0.112 RESID 448 (Y): HA 5.356 5.356 5.402 -0.046 RESID 448 (Y): H 9.086 9.086 8.125 0.961 RESID 449 (N): HA 4.019 4.019 4.999 -0.980 RESID 449 (N): H 7.983 7.983 8.921 -0.938 RESID 450 (N): HA 3.925 3.925 4.736 -0.811 RESID 450 (N): H 8.311 8.311 8.097 0.214 RESID 451 (R): HA 4.059 4.059 4.029 0.030 RESID 451 (R): H 8.323 8.323 7.941 0.382 RESID 452 (T): HA 3.777 3.777 4.379 -0.602 RESID 452 (T): H 7.717 7.717 8.780 -1.063 RESID 453 (L): HA 3.499 3.499 4.209 -0.710 RESID 453 (L): H 7.670 7.670 7.934 -0.264 RESID 454 (E): HA 4.200 4.200 4.835 -0.635 RESID 454 (E): H 6.932 6.932 7.900 -0.968 RESID 455 (S): HA 5.784 5.784 5.297 0.487 RESID 455 (S): H 8.223 8.223 8.863 -0.640 RESID 456 (T): HA 4.575 4.575 5.014 -0.439 RESID 456 (T): H 9.235 9.235 9.163 0.072 RESID 457 (W): HA 4.719 4.719 5.235 -0.516 RESID 457 (W): H 8.384 8.384 9.008 -0.624 RESID 458 (E): HA 4.194 4.194 4.573 -0.379 RESID 458 (E): H 7.941 7.941 7.536 0.405 RESID 459 (K): HA 2.389 2.389 3.418 -1.029 RESID 459 (K): H 8.234 8.234 8.302 -0.068 RESID 460 (P): HA 3.716 3.716 4.113 -0.397 RESID 461 (Q): HA 3.531 3.531 3.874 -0.343 RESID 461 (Q): H 8.356 8.356 8.687 -0.331 RESID 462 (E): HA 4.050 4.050 4.147 -0.097 RESID 462 (E): H 8.756 8.756 8.306 0.450 RESID 463 (L): HA 4.236 4.236 4.491 -0.255 RESID 463 (L): H 7.341 7.341 7.222 0.119 N HA C CA CB H RESID 435 (W): ----- 0.119 ----- ----- ----- 0.771 RESID 436 (T): ----- 0.135 ----- ----- ----- 0.860 RESID 437 (E): ----- 0.291 ----- ----- ----- 0.513 RESID 438 (R): ----- -0.071 ----- ----- ----- 1.149 RESID 439 (K): ----- 0.846 ----- ----- ----- -0.563 RESID 440 (T): ----- 0.120 ----- ----- ----- 1.170 RESID 441 (A): ----- -0.232 ----- ----- ----- 0.493 RESID 442 (D): ----- -0.082 ----- ----- ----- -0.035 RESID 443 (G): ----- ----- ----- ----- ----- -0.020 RESID 444 (K): ----- -0.511 ----- ----- ----- 0.173 RESID 445 (T): ----- -0.199 ----- ----- ----- 0.039 RESID 446 (Y): ----- 0.262 ----- ----- ----- 0.558 RESID 447 (Y): ----- -0.360 ----- ----- ----- 0.112 RESID 448 (Y): ----- -0.046 ----- ----- ----- 0.961 RESID 449 (N): ----- -0.980 ----- ----- ----- -0.938 RESID 450 (N): ----- -0.811 ----- ----- ----- 0.214 RESID 451 (R): ----- 0.030 ----- ----- ----- 0.382 RESID 452 (T): ----- -0.602 ----- ----- ----- -1.063 RESID 453 (L): ----- -0.710 ----- ----- ----- -0.264 RESID 454 (E): ----- -0.635 ----- ----- ----- -0.968 RESID 455 (S): ----- 0.487 ----- ----- ----- -0.640 RESID 456 (T): ----- -0.439 ----- ----- ----- 0.072 RESID 457 (W): ----- -0.516 ----- ----- ----- -0.624 RESID 458 (E): ----- -0.379 ----- ----- ----- 0.405 RESID 459 (K): ----- -1.029 ----- ----- ----- -0.068 RESID 460 (P): ----- -0.397 ----- ----- ----- ----- RESID 461 (Q): ----- -0.343 ----- ----- ----- -0.331 RESID 462 (E): ----- -0.097 ----- ----- ----- 0.450 RESID 463 (L): ----- -0.255 ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 31 Average Difference: 0.216 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 29 Average Difference: -0.114 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.095 -0.034 RESID 434 (E): H 8.874 8.874 8.177 0.697 RESID 435 (W): HA 5.060 5.060 4.900 0.160 RESID 435 (W): H 8.232 8.232 7.562 0.670 RESID 436 (T): HA 4.533 4.533 4.338 0.195 RESID 436 (T): H 9.295 9.295 8.588 0.707 RESID 437 (E): HA 4.165 4.165 3.889 0.276 RESID 437 (E): H 8.570 8.570 8.337 0.233 RESID 438 (R): HA 4.167 4.167 4.404 -0.237 RESID 438 (R): H 8.540 8.540 7.775 0.765 RESID 439 (K): HA 5.304 5.304 4.983 0.321 RESID 439 (K): H 7.837 7.837 8.532 -0.695 RESID 440 (T): HA 4.632 4.632 4.609 0.023 RESID 440 (T): H 9.151 9.151 8.694 0.457 RESID 441 (A): HA 3.971 3.971 4.193 -0.222 RESID 441 (A): H 9.083 9.083 8.607 0.476 RESID 442 (D): HA 4.473 4.473 4.584 -0.111 RESID 442 (D): H 7.887 7.887 7.813 0.074 RESID 443 (G): H 7.785 7.785 8.082 -0.297 RESID 444 (K): HA 4.359 4.359 4.759 -0.400 RESID 444 (K): H 7.816 7.816 7.648 0.168 RESID 445 (T): HA 4.697 4.697 4.809 -0.112 RESID 445 (T): H 8.641 8.641 8.759 -0.118 RESID 446 (Y): HA 4.313 4.313 4.040 0.273 RESID 446 (Y): H 8.534 8.534 8.383 0.151 RESID 447 (Y): HA 4.926 4.926 5.291 -0.365 RESID 447 (Y): H 8.687 8.687 8.463 0.224 RESID 448 (Y): HA 5.356 5.356 5.017 0.339 RESID 448 (Y): H 9.086 9.086 8.074 1.012 RESID 449 (N): HA 4.019 4.019 4.997 -0.979 RESID 449 (N): H 7.983 7.983 8.602 -0.619 RESID 450 (N): HA 3.925 3.925 4.538 -0.613 RESID 450 (N): H 8.311 8.311 8.069 0.242 RESID 451 (R): HA 4.059 4.059 4.107 -0.048 RESID 451 (R): H 8.323 8.323 7.988 0.335 RESID 452 (T): HA 3.777 3.777 4.408 -0.631 RESID 452 (T): H 7.717 7.717 8.733 -1.016 RESID 453 (L): HA 3.499 3.499 4.235 -0.736 RESID 453 (L): H 7.670 7.670 7.735 -0.065 RESID 454 (E): HA 4.200 4.200 4.580 -0.380 RESID 454 (E): H 6.932 6.932 7.967 -1.035 RESID 455 (S): HA 5.784 5.784 5.195 0.589 RESID 455 (S): H 8.223 8.223 9.004 -0.781 RESID 456 (T): HA 4.575 4.575 4.978 -0.403 RESID 456 (T): H 9.235 9.235 9.051 0.184 RESID 457 (W): HA 4.719 4.719 5.124 -0.405 RESID 457 (W): H 8.384 8.384 8.821 -0.437 RESID 458 (E): HA 4.194 4.194 4.537 -0.343 RESID 458 (E): H 7.941 7.941 7.622 0.319 RESID 459 (K): HA 2.389 2.389 3.697 -1.308 RESID 459 (K): H 8.234 8.234 8.175 0.059 RESID 460 (P): HA 3.716 3.716 4.203 -0.487 RESID 461 (Q): HA 3.531 3.531 4.000 -0.469 RESID 461 (Q): H 8.356 8.356 8.671 -0.315 RESID 462 (E): HA 4.050 4.050 4.120 -0.070 RESID 462 (E): H 8.756 8.756 8.433 0.323 RESID 463 (L): HA 4.236 4.236 4.525 -0.289 RESID 463 (L): H 7.341 7.341 7.191 0.150 N HA C CA CB H RESID 435 (W): ----- 0.160 ----- ----- ----- 0.670 RESID 436 (T): ----- 0.195 ----- ----- ----- 0.707 RESID 437 (E): ----- 0.276 ----- ----- ----- 0.233 RESID 438 (R): ----- -0.237 ----- ----- ----- 0.765 RESID 439 (K): ----- 0.321 ----- ----- ----- -0.695 RESID 440 (T): ----- 0.023 ----- ----- ----- 0.457 RESID 441 (A): ----- -0.222 ----- ----- ----- 0.476 RESID 442 (D): ----- -0.111 ----- ----- ----- 0.074 RESID 443 (G): ----- ----- ----- ----- ----- -0.297 RESID 444 (K): ----- -0.400 ----- ----- ----- 0.168 RESID 445 (T): ----- -0.112 ----- ----- ----- -0.118 RESID 446 (Y): ----- 0.273 ----- ----- ----- 0.151 RESID 447 (Y): ----- -0.365 ----- ----- ----- 0.224 RESID 448 (Y): ----- 0.339 ----- ----- ----- 1.012 RESID 449 (N): ----- -0.979 ----- ----- ----- -0.619 RESID 450 (N): ----- -0.613 ----- ----- ----- 0.242 RESID 451 (R): ----- -0.048 ----- ----- ----- 0.335 RESID 452 (T): ----- -0.631 ----- ----- ----- -1.016 RESID 453 (L): ----- -0.736 ----- ----- ----- -0.065 RESID 454 (E): ----- -0.380 ----- ----- ----- -1.035 RESID 455 (S): ----- 0.589 ----- ----- ----- -0.781 RESID 456 (T): ----- -0.403 ----- ----- ----- 0.184 RESID 457 (W): ----- -0.405 ----- ----- ----- -0.437 RESID 458 (E): ----- -0.343 ----- ----- ----- 0.319 RESID 459 (K): ----- -1.308 ----- ----- ----- 0.059 RESID 460 (P): ----- -0.487 ----- ----- ----- ----- RESID 461 (Q): ----- -0.469 ----- ----- ----- -0.315 RESID 462 (E): ----- -0.070 ----- ----- ----- 0.323 RESID 463 (L): ----- -0.289 ----- ----- ----- 0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 31 Average Difference: 0.206 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 29 Average Difference: -0.064 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.147 -0.086 RESID 434 (E): H 8.874 8.874 8.608 0.266 RESID 435 (W): HA 5.060 5.060 4.712 0.348 RESID 435 (W): H 8.232 8.232 7.345 0.887 RESID 436 (T): HA 4.533 4.533 4.378 0.155 RESID 436 (T): H 9.295 9.295 8.234 1.061 RESID 437 (E): HA 4.165 4.165 3.868 0.297 RESID 437 (E): H 8.570 8.570 8.293 0.277 RESID 438 (R): HA 4.167 4.167 4.209 -0.042 RESID 438 (R): H 8.540 8.540 7.329 1.211 RESID 439 (K): HA 5.304 5.304 4.694 0.610 RESID 439 (K): H 7.837 7.837 8.412 -0.575 RESID 440 (T): HA 4.632 4.632 4.545 0.087 RESID 440 (T): H 9.151 9.151 8.471 0.680 RESID 441 (A): HA 3.971 3.971 4.118 -0.147 RESID 441 (A): H 9.083 9.083 8.628 0.455 RESID 442 (D): HA 4.473 4.473 4.570 -0.097 RESID 442 (D): H 7.887 7.887 8.004 -0.117 RESID 443 (G): H 7.785 7.785 8.000 -0.215 RESID 444 (K): HA 4.359 4.359 4.796 -0.437 RESID 444 (K): H 7.816 7.816 7.676 0.140 RESID 445 (T): HA 4.697 4.697 4.817 -0.120 RESID 445 (T): H 8.641 8.641 8.955 -0.314 RESID 446 (Y): HA 4.313 4.313 4.222 0.091 RESID 446 (Y): H 8.534 8.534 7.998 0.536 RESID 447 (Y): HA 4.926 4.926 5.231 -0.305 RESID 447 (Y): H 8.687 8.687 8.551 0.136 RESID 448 (Y): HA 5.356 5.356 5.218 0.138 RESID 448 (Y): H 9.086 9.086 7.888 1.198 RESID 449 (N): HA 4.019 4.019 4.834 -0.815 RESID 449 (N): H 7.983 7.983 8.689 -0.706 RESID 450 (N): HA 3.925 3.925 4.658 -0.733 RESID 450 (N): H 8.311 8.311 8.332 -0.021 RESID 451 (R): HA 4.059 4.059 4.108 -0.049 RESID 451 (R): H 8.323 8.323 8.213 0.110 RESID 452 (T): HA 3.777 3.777 4.440 -0.663 RESID 452 (T): H 7.717 7.717 8.037 -0.320 RESID 453 (L): HA 3.499 3.499 4.195 -0.696 RESID 453 (L): H 7.670 7.670 7.753 -0.083 RESID 454 (E): HA 4.200 4.200 4.840 -0.640 RESID 454 (E): H 6.932 6.932 7.783 -0.851 RESID 455 (S): HA 5.784 5.784 5.690 0.094 RESID 455 (S): H 8.223 8.223 8.896 -0.673 RESID 456 (T): HA 4.575 4.575 5.007 -0.432 RESID 456 (T): H 9.235 9.235 8.860 0.375 RESID 457 (W): HA 4.719 4.719 5.018 -0.299 RESID 457 (W): H 8.384 8.384 8.832 -0.448 RESID 458 (E): HA 4.194 4.194 4.521 -0.327 RESID 458 (E): H 7.941 7.941 7.797 0.144 RESID 459 (K): HA 2.389 2.389 3.591 -1.202 RESID 459 (K): H 8.234 8.234 8.371 -0.137 RESID 460 (P): HA 3.716 3.716 4.152 -0.436 RESID 461 (Q): HA 3.531 3.531 3.942 -0.411 RESID 461 (Q): H 8.356 8.356 8.616 -0.260 RESID 462 (E): HA 4.050 4.050 4.078 -0.028 RESID 462 (E): H 8.756 8.756 8.327 0.429 RESID 463 (L): HA 4.236 4.236 4.408 -0.172 RESID 463 (L): H 7.341 7.341 7.366 -0.025 N HA C CA CB H RESID 435 (W): ----- 0.348 ----- ----- ----- 0.887 RESID 436 (T): ----- 0.155 ----- ----- ----- 1.061 RESID 437 (E): ----- 0.297 ----- ----- ----- 0.277 RESID 438 (R): ----- -0.042 ----- ----- ----- 1.211 RESID 439 (K): ----- 0.610 ----- ----- ----- -0.575 RESID 440 (T): ----- 0.087 ----- ----- ----- 0.680 RESID 441 (A): ----- -0.147 ----- ----- ----- 0.455 RESID 442 (D): ----- -0.097 ----- ----- ----- -0.117 RESID 443 (G): ----- ----- ----- ----- ----- -0.215 RESID 444 (K): ----- -0.437 ----- ----- ----- 0.140 RESID 445 (T): ----- -0.120 ----- ----- ----- -0.314 RESID 446 (Y): ----- 0.091 ----- ----- ----- 0.536 RESID 447 (Y): ----- -0.305 ----- ----- ----- 0.136 RESID 448 (Y): ----- 0.138 ----- ----- ----- 1.198 RESID 449 (N): ----- -0.815 ----- ----- ----- -0.706 RESID 450 (N): ----- -0.733 ----- ----- ----- -0.021 RESID 451 (R): ----- -0.049 ----- ----- ----- 0.110 RESID 452 (T): ----- -0.663 ----- ----- ----- -0.320 RESID 453 (L): ----- -0.696 ----- ----- ----- -0.083 RESID 454 (E): ----- -0.640 ----- ----- ----- -0.851 RESID 455 (S): ----- 0.094 ----- ----- ----- -0.673 RESID 456 (T): ----- -0.432 ----- ----- ----- 0.375 RESID 457 (W): ----- -0.299 ----- ----- ----- -0.448 RESID 458 (E): ----- -0.327 ----- ----- ----- 0.144 RESID 459 (K): ----- -1.202 ----- ----- ----- -0.137 RESID 460 (P): ----- -0.436 ----- ----- ----- ----- RESID 461 (Q): ----- -0.411 ----- ----- ----- -0.260 RESID 462 (E): ----- -0.028 ----- ----- ----- 0.429 RESID 463 (L): ----- -0.172 ----- ----- ----- -0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 31 Average Difference: 0.201 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 29 Average Difference: -0.109 +/- 0.552 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.093 -0.032 RESID 434 (E): H 8.874 8.874 8.479 0.395 RESID 435 (W): HA 5.060 5.060 4.894 0.166 RESID 435 (W): H 8.232 8.232 7.582 0.650 RESID 436 (T): HA 4.533 4.533 4.284 0.249 RESID 436 (T): H 9.295 9.295 8.641 0.654 RESID 437 (E): HA 4.165 4.165 3.793 0.372 RESID 437 (E): H 8.570 8.570 8.314 0.256 RESID 438 (R): HA 4.167 4.167 4.344 -0.177 RESID 438 (R): H 8.540 8.540 7.300 1.240 RESID 439 (K): HA 5.304 5.304 4.748 0.555 RESID 439 (K): H 7.837 7.837 8.428 -0.591 RESID 440 (T): HA 4.632 4.632 4.565 0.067 RESID 440 (T): H 9.151 9.151 8.795 0.356 RESID 441 (A): HA 3.971 3.971 4.171 -0.200 RESID 441 (A): H 9.083 9.083 8.607 0.476 RESID 442 (D): HA 4.473 4.473 4.618 -0.145 RESID 442 (D): H 7.887 7.887 7.868 0.019 RESID 443 (G): H 7.785 7.785 8.150 -0.365 RESID 444 (K): HA 4.359 4.359 4.796 -0.437 RESID 444 (K): H 7.816 7.816 7.676 0.140 RESID 445 (T): HA 4.697 4.697 4.714 -0.017 RESID 445 (T): H 8.641 8.641 8.923 -0.282 RESID 446 (Y): HA 4.313 4.313 4.102 0.211 RESID 446 (Y): H 8.534 8.534 7.883 0.651 RESID 447 (Y): HA 4.926 4.926 5.378 -0.452 RESID 447 (Y): H 8.687 8.687 8.625 0.062 RESID 448 (Y): HA 5.356 5.356 4.908 0.448 RESID 448 (Y): H 9.086 9.086 8.171 0.915 RESID 449 (N): HA 4.019 4.019 4.918 -0.899 RESID 449 (N): H 7.983 7.983 8.765 -0.782 RESID 450 (N): HA 3.925 3.925 4.463 -0.538 RESID 450 (N): H 8.311 8.311 8.628 -0.317 RESID 451 (R): HA 4.059 4.059 4.066 -0.007 RESID 451 (R): H 8.323 8.323 7.846 0.477 RESID 452 (T): HA 3.777 3.777 4.415 -0.638 RESID 452 (T): H 7.717 7.717 8.745 -1.028 RESID 453 (L): HA 3.499 3.499 4.162 -0.663 RESID 453 (L): H 7.670 7.670 7.764 -0.094 RESID 454 (E): HA 4.200 4.200 4.648 -0.448 RESID 454 (E): H 6.932 6.932 8.010 -1.078 RESID 455 (S): HA 5.784 5.784 5.113 0.671 RESID 455 (S): H 8.223 8.223 9.021 -0.798 RESID 456 (T): HA 4.575 4.575 5.015 -0.440 RESID 456 (T): H 9.235 9.235 9.143 0.092 RESID 457 (W): HA 4.719 4.719 5.247 -0.528 RESID 457 (W): H 8.384 8.384 9.137 -0.753 RESID 458 (E): HA 4.194 4.194 4.610 -0.416 RESID 458 (E): H 7.941 7.941 7.631 0.310 RESID 459 (K): HA 2.389 2.389 3.506 -1.117 RESID 459 (K): H 8.234 8.234 8.284 -0.050 RESID 460 (P): HA 3.716 3.716 4.136 -0.420 RESID 461 (Q): HA 3.531 3.531 4.002 -0.471 RESID 461 (Q): H 8.356 8.356 8.552 -0.196 RESID 462 (E): HA 4.050 4.050 4.186 -0.136 RESID 462 (E): H 8.756 8.756 8.572 0.184 RESID 463 (L): HA 4.236 4.236 3.981 0.255 RESID 463 (L): H 7.341 7.341 7.134 0.207 N HA C CA CB H RESID 435 (W): ----- 0.166 ----- ----- ----- 0.650 RESID 436 (T): ----- 0.249 ----- ----- ----- 0.654 RESID 437 (E): ----- 0.372 ----- ----- ----- 0.256 RESID 438 (R): ----- -0.177 ----- ----- ----- 1.240 RESID 439 (K): ----- 0.555 ----- ----- ----- -0.591 RESID 440 (T): ----- 0.067 ----- ----- ----- 0.356 RESID 441 (A): ----- -0.200 ----- ----- ----- 0.476 RESID 442 (D): ----- -0.145 ----- ----- ----- 0.019 RESID 443 (G): ----- ----- ----- ----- ----- -0.365 RESID 444 (K): ----- -0.437 ----- ----- ----- 0.140 RESID 445 (T): ----- -0.017 ----- ----- ----- -0.282 RESID 446 (Y): ----- 0.211 ----- ----- ----- 0.651 RESID 447 (Y): ----- -0.452 ----- ----- ----- 0.062 RESID 448 (Y): ----- 0.448 ----- ----- ----- 0.915 RESID 449 (N): ----- -0.899 ----- ----- ----- -0.782 RESID 450 (N): ----- -0.538 ----- ----- ----- -0.317 RESID 451 (R): ----- -0.007 ----- ----- ----- 0.477 RESID 452 (T): ----- -0.638 ----- ----- ----- -1.028 RESID 453 (L): ----- -0.663 ----- ----- ----- -0.094 RESID 454 (E): ----- -0.448 ----- ----- ----- -1.078 RESID 455 (S): ----- 0.671 ----- ----- ----- -0.798 RESID 456 (T): ----- -0.440 ----- ----- ----- 0.092 RESID 457 (W): ----- -0.528 ----- ----- ----- -0.753 RESID 458 (E): ----- -0.416 ----- ----- ----- 0.310 RESID 459 (K): ----- -1.117 ----- ----- ----- -0.050 RESID 460 (P): ----- -0.420 ----- ----- ----- ----- RESID 461 (Q): ----- -0.471 ----- ----- ----- -0.196 RESID 462 (E): ----- -0.136 ----- ----- ----- 0.184 RESID 463 (L): ----- 0.255 ----- ----- ----- 0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 31 Average Difference: 0.164 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 29 Average Difference: -0.026 +/- 0.579 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.093 -0.032 RESID 434 (E): H 8.874 8.874 8.103 0.771 RESID 435 (W): HA 5.060 5.060 4.861 0.199 RESID 435 (W): H 8.232 8.232 7.517 0.715 RESID 436 (T): HA 4.533 4.533 4.350 0.183 RESID 436 (T): H 9.295 9.295 8.470 0.825 RESID 437 (E): HA 4.165 4.165 3.897 0.268 RESID 437 (E): H 8.570 8.570 8.296 0.274 RESID 438 (R): HA 4.167 4.167 4.266 -0.099 RESID 438 (R): H 8.540 8.540 7.117 1.423 RESID 439 (K): HA 5.304 5.304 4.378 0.926 RESID 439 (K): H 7.837 7.837 8.544 -0.707 RESID 440 (T): HA 4.632 4.632 4.544 0.088 RESID 440 (T): H 9.151 9.151 8.083 1.068 RESID 441 (A): HA 3.971 3.971 4.217 -0.246 RESID 441 (A): H 9.083 9.083 8.686 0.397 RESID 442 (D): HA 4.473 4.473 4.602 -0.129 RESID 442 (D): H 7.887 7.887 7.907 -0.020 RESID 443 (G): H 7.785 7.785 7.995 -0.210 RESID 444 (K): HA 4.359 4.359 4.841 -0.482 RESID 444 (K): H 7.816 7.816 7.655 0.161 RESID 445 (T): HA 4.697 4.697 4.959 -0.262 RESID 445 (T): H 8.641 8.641 8.638 0.003 RESID 446 (Y): HA 4.313 4.313 3.835 0.478 RESID 446 (Y): H 8.534 8.534 7.941 0.593 RESID 447 (Y): HA 4.926 4.926 5.321 -0.395 RESID 447 (Y): H 8.687 8.687 8.167 0.520 RESID 448 (Y): HA 5.356 5.356 5.154 0.202 RESID 448 (Y): H 9.086 9.086 8.100 0.986 RESID 449 (N): HA 4.019 4.019 5.165 -1.146 RESID 449 (N): H 7.983 7.983 8.697 -0.714 RESID 450 (N): HA 3.925 3.925 4.659 -0.734 RESID 450 (N): H 8.311 8.311 8.009 0.302 RESID 451 (R): HA 4.059 4.059 4.065 -0.006 RESID 451 (R): H 8.323 8.323 7.973 0.350 RESID 452 (T): HA 3.777 3.777 4.377 -0.600 RESID 452 (T): H 7.717 7.717 8.735 -1.018 RESID 453 (L): HA 3.499 3.499 4.255 -0.756 RESID 453 (L): H 7.670 7.670 8.045 -0.375 RESID 454 (E): HA 4.200 4.200 4.775 -0.575 RESID 454 (E): H 6.932 6.932 7.841 -0.909 RESID 455 (S): HA 5.784 5.784 5.414 0.370 RESID 455 (S): H 8.223 8.223 8.894 -0.671 RESID 456 (T): HA 4.575 4.575 5.040 -0.465 RESID 456 (T): H 9.235 9.235 8.877 0.358 RESID 457 (W): HA 4.719 4.719 5.102 -0.383 RESID 457 (W): H 8.384 8.384 8.825 -0.441 RESID 458 (E): HA 4.194 4.194 4.523 -0.329 RESID 458 (E): H 7.941 7.941 7.703 0.238 RESID 459 (K): HA 2.389 2.389 3.766 -1.377 RESID 459 (K): H 8.234 8.234 8.337 -0.103 RESID 460 (P): HA 3.716 3.716 4.123 -0.407 RESID 461 (Q): HA 3.531 3.531 4.059 -0.528 RESID 461 (Q): H 8.356 8.356 8.604 -0.248 RESID 462 (E): HA 4.050 4.050 4.150 -0.100 RESID 462 (E): H 8.756 8.756 8.311 0.445 RESID 463 (L): HA 4.236 4.236 4.297 -0.061 RESID 463 (L): H 7.341 7.341 7.387 -0.046 N HA C CA CB H RESID 435 (W): ----- 0.199 ----- ----- ----- 0.715 RESID 436 (T): ----- 0.183 ----- ----- ----- 0.825 RESID 437 (E): ----- 0.268 ----- ----- ----- 0.274 RESID 438 (R): ----- -0.099 ----- ----- ----- 1.423 RESID 439 (K): ----- 0.926 ----- ----- ----- -0.707 RESID 440 (T): ----- 0.088 ----- ----- ----- 1.068 RESID 441 (A): ----- -0.246 ----- ----- ----- 0.397 RESID 442 (D): ----- -0.129 ----- ----- ----- -0.020 RESID 443 (G): ----- ----- ----- ----- ----- -0.210 RESID 444 (K): ----- -0.482 ----- ----- ----- 0.161 RESID 445 (T): ----- -0.262 ----- ----- ----- 0.003 RESID 446 (Y): ----- 0.478 ----- ----- ----- 0.593 RESID 447 (Y): ----- -0.395 ----- ----- ----- 0.520 RESID 448 (Y): ----- 0.202 ----- ----- ----- 0.986 RESID 449 (N): ----- -1.146 ----- ----- ----- -0.714 RESID 450 (N): ----- -0.734 ----- ----- ----- 0.302 RESID 451 (R): ----- -0.006 ----- ----- ----- 0.350 RESID 452 (T): ----- -0.600 ----- ----- ----- -1.018 RESID 453 (L): ----- -0.756 ----- ----- ----- -0.375 RESID 454 (E): ----- -0.575 ----- ----- ----- -0.909 RESID 455 (S): ----- 0.370 ----- ----- ----- -0.671 RESID 456 (T): ----- -0.465 ----- ----- ----- 0.358 RESID 457 (W): ----- -0.383 ----- ----- ----- -0.441 RESID 458 (E): ----- -0.329 ----- ----- ----- 0.238 RESID 459 (K): ----- -1.377 ----- ----- ----- -0.103 RESID 460 (P): ----- -0.407 ----- ----- ----- ----- RESID 461 (Q): ----- -0.528 ----- ----- ----- -0.248 RESID 462 (E): ----- -0.100 ----- ----- ----- 0.445 RESID 463 (L): ----- -0.061 ----- ----- ----- -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 31 Average Difference: 0.205 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 29 Average Difference: -0.137 +/- 0.616 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.214 -0.153 RESID 434 (E): H 8.874 8.874 8.214 0.660 RESID 435 (W): HA 5.060 5.060 4.891 0.169 RESID 435 (W): H 8.232 8.232 7.687 0.545 RESID 436 (T): HA 4.533 4.533 4.371 0.162 RESID 436 (T): H 9.295 9.295 8.220 1.075 RESID 437 (E): HA 4.165 4.165 4.023 0.142 RESID 437 (E): H 8.570 8.570 8.387 0.183 RESID 438 (R): HA 4.167 4.167 4.195 -0.028 RESID 438 (R): H 8.540 8.540 7.476 1.064 RESID 439 (K): HA 5.304 5.304 4.347 0.957 RESID 439 (K): H 7.837 7.837 8.540 -0.703 RESID 440 (T): HA 4.632 4.632 4.574 0.058 RESID 440 (T): H 9.151 9.151 8.359 0.792 RESID 441 (A): HA 3.971 3.971 4.106 -0.135 RESID 441 (A): H 9.083 9.083 8.654 0.429 RESID 442 (D): HA 4.473 4.473 4.535 -0.062 RESID 442 (D): H 7.887 7.887 8.011 -0.124 RESID 443 (G): H 7.785 7.785 8.030 -0.245 RESID 444 (K): HA 4.359 4.359 4.736 -0.377 RESID 444 (K): H 7.816 7.816 7.602 0.214 RESID 445 (T): HA 4.697 4.697 5.030 -0.333 RESID 445 (T): H 8.641 8.641 8.638 0.003 RESID 446 (Y): HA 4.313 4.313 4.075 0.238 RESID 446 (Y): H 8.534 8.534 8.024 0.510 RESID 447 (Y): HA 4.926 4.926 5.229 -0.303 RESID 447 (Y): H 8.687 8.687 8.570 0.117 RESID 448 (Y): HA 5.356 5.356 5.073 0.283 RESID 448 (Y): H 9.086 9.086 8.269 0.817 RESID 449 (N): HA 4.019 4.019 4.873 -0.854 RESID 449 (N): H 7.983 7.983 8.917 -0.934 RESID 450 (N): HA 3.925 3.925 4.538 -0.613 RESID 450 (N): H 8.311 8.311 8.389 -0.078 RESID 451 (R): HA 4.059 4.059 4.183 -0.124 RESID 451 (R): H 8.323 8.323 8.070 0.253 RESID 452 (T): HA 3.777 3.777 4.420 -0.643 RESID 452 (T): H 7.717 7.717 8.794 -1.077 RESID 453 (L): HA 3.499 3.499 4.193 -0.694 RESID 453 (L): H 7.670 7.670 7.784 -0.114 RESID 454 (E): HA 4.200 4.200 4.648 -0.448 RESID 454 (E): H 6.932 6.932 8.098 -1.166 RESID 455 (S): HA 5.784 5.784 5.159 0.625 RESID 455 (S): H 8.223 8.223 8.886 -0.663 RESID 456 (T): HA 4.575 4.575 5.010 -0.435 RESID 456 (T): H 9.235 9.235 9.202 0.033 RESID 457 (W): HA 4.719 4.719 5.197 -0.478 RESID 457 (W): H 8.384 8.384 8.808 -0.424 RESID 458 (E): HA 4.194 4.194 4.535 -0.341 RESID 458 (E): H 7.941 7.941 7.972 -0.031 RESID 459 (K): HA 2.389 2.389 3.640 -1.251 RESID 459 (K): H 8.234 8.234 8.296 -0.062 RESID 460 (P): HA 3.716 3.716 4.151 -0.435 RESID 461 (Q): HA 3.531 3.531 4.057 -0.526 RESID 461 (Q): H 8.356 8.356 8.486 -0.130 RESID 462 (E): HA 4.050 4.050 4.069 -0.019 RESID 462 (E): H 8.756 8.756 8.509 0.247 RESID 463 (L): HA 4.236 4.236 4.227 0.009 RESID 463 (L): H 7.341 7.341 7.113 0.228 N HA C CA CB H RESID 435 (W): ----- 0.169 ----- ----- ----- 0.545 RESID 436 (T): ----- 0.162 ----- ----- ----- 1.075 RESID 437 (E): ----- 0.142 ----- ----- ----- 0.183 RESID 438 (R): ----- -0.028 ----- ----- ----- 1.064 RESID 439 (K): ----- 0.957 ----- ----- ----- -0.703 RESID 440 (T): ----- 0.058 ----- ----- ----- 0.792 RESID 441 (A): ----- -0.135 ----- ----- ----- 0.429 RESID 442 (D): ----- -0.062 ----- ----- ----- -0.124 RESID 443 (G): ----- ----- ----- ----- ----- -0.245 RESID 444 (K): ----- -0.377 ----- ----- ----- 0.214 RESID 445 (T): ----- -0.333 ----- ----- ----- 0.003 RESID 446 (Y): ----- 0.238 ----- ----- ----- 0.510 RESID 447 (Y): ----- -0.303 ----- ----- ----- 0.117 RESID 448 (Y): ----- 0.283 ----- ----- ----- 0.817 RESID 449 (N): ----- -0.854 ----- ----- ----- -0.934 RESID 450 (N): ----- -0.613 ----- ----- ----- -0.078 RESID 451 (R): ----- -0.124 ----- ----- ----- 0.253 RESID 452 (T): ----- -0.643 ----- ----- ----- -1.077 RESID 453 (L): ----- -0.694 ----- ----- ----- -0.114 RESID 454 (E): ----- -0.448 ----- ----- ----- -1.166 RESID 455 (S): ----- 0.625 ----- ----- ----- -0.663 RESID 456 (T): ----- -0.435 ----- ----- ----- 0.033 RESID 457 (W): ----- -0.478 ----- ----- ----- -0.424 RESID 458 (E): ----- -0.341 ----- ----- ----- -0.031 RESID 459 (K): ----- -1.251 ----- ----- ----- -0.062 RESID 460 (P): ----- -0.435 ----- ----- ----- ----- RESID 461 (Q): ----- -0.526 ----- ----- ----- -0.130 RESID 462 (E): ----- -0.019 ----- ----- ----- 0.247 RESID 463 (L): ----- 0.009 ----- ----- ----- 0.228 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 31 Average Difference: 0.175 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 29 Average Difference: -0.049 +/- 0.585 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.106 -0.045 RESID 434 (E): H 8.874 8.874 8.170 0.704 RESID 435 (W): HA 5.060 5.060 4.891 0.169 RESID 435 (W): H 8.232 8.232 7.611 0.621 RESID 436 (T): HA 4.533 4.533 4.326 0.207 RESID 436 (T): H 9.295 9.295 8.669 0.626 RESID 437 (E): HA 4.165 4.165 4.075 0.090 RESID 437 (E): H 8.570 8.570 8.001 0.569 RESID 438 (R): HA 4.167 4.167 4.234 -0.068 RESID 438 (R): H 8.540 8.540 7.274 1.266 RESID 439 (K): HA 5.304 5.304 4.662 0.642 RESID 439 (K): H 7.837 7.837 8.422 -0.585 RESID 440 (T): HA 4.632 4.632 4.457 0.175 RESID 440 (T): H 9.151 9.151 8.347 0.804 RESID 441 (A): HA 3.971 3.971 4.242 -0.271 RESID 441 (A): H 9.083 9.083 8.719 0.364 RESID 442 (D): HA 4.473 4.473 4.576 -0.103 RESID 442 (D): H 7.887 7.887 7.690 0.197 RESID 443 (G): H 7.785 7.785 8.022 -0.237 RESID 444 (K): HA 4.359 4.359 4.751 -0.392 RESID 444 (K): H 7.816 7.816 7.642 0.174 RESID 445 (T): HA 4.697 4.697 4.847 -0.150 RESID 445 (T): H 8.641 8.641 8.802 -0.161 RESID 446 (Y): HA 4.313 4.313 4.076 0.237 RESID 446 (Y): H 8.534 8.534 7.816 0.718 RESID 447 (Y): HA 4.926 4.926 5.075 -0.149 RESID 447 (Y): H 8.687 8.687 8.259 0.428 RESID 448 (Y): HA 5.356 5.356 5.082 0.274 RESID 448 (Y): H 9.086 9.086 8.435 0.651 RESID 449 (N): HA 4.019 4.019 4.887 -0.868 RESID 449 (N): H 7.983 7.983 8.908 -0.925 RESID 450 (N): HA 3.925 3.925 4.568 -0.643 RESID 450 (N): H 8.311 8.311 8.457 -0.146 RESID 451 (R): HA 4.059 4.059 4.092 -0.033 RESID 451 (R): H 8.323 8.323 8.072 0.251 RESID 452 (T): HA 3.777 3.777 4.383 -0.606 RESID 452 (T): H 7.717 7.717 8.686 -0.969 RESID 453 (L): HA 3.499 3.499 4.220 -0.721 RESID 453 (L): H 7.670 7.670 7.895 -0.225 RESID 454 (E): HA 4.200 4.200 4.792 -0.592 RESID 454 (E): H 6.932 6.932 7.912 -0.980 RESID 455 (S): HA 5.784 5.784 5.063 0.721 RESID 455 (S): H 8.223 8.223 8.913 -0.690 RESID 456 (T): HA 4.575 4.575 4.981 -0.406 RESID 456 (T): H 9.235 9.235 9.179 0.056 RESID 457 (W): HA 4.719 4.719 5.156 -0.437 RESID 457 (W): H 8.384 8.384 9.035 -0.651 RESID 458 (E): HA 4.194 4.194 4.605 -0.411 RESID 458 (E): H 7.941 7.941 7.629 0.312 RESID 459 (K): HA 2.389 2.389 3.429 -1.040 RESID 459 (K): H 8.234 8.234 8.368 -0.134 RESID 460 (P): HA 3.716 3.716 4.145 -0.429 RESID 461 (Q): HA 3.531 3.531 3.985 -0.454 RESID 461 (Q): H 8.356 8.356 8.644 -0.288 RESID 462 (E): HA 4.050 4.050 4.158 -0.108 RESID 462 (E): H 8.756 8.756 8.230 0.526 RESID 463 (L): HA 4.236 4.236 4.259 -0.023 RESID 463 (L): H 7.341 7.341 7.402 -0.061 N HA C CA CB H RESID 435 (W): ----- 0.169 ----- ----- ----- 0.621 RESID 436 (T): ----- 0.207 ----- ----- ----- 0.626 RESID 437 (E): ----- 0.090 ----- ----- ----- 0.569 RESID 438 (R): ----- -0.068 ----- ----- ----- 1.266 RESID 439 (K): ----- 0.642 ----- ----- ----- -0.585 RESID 440 (T): ----- 0.175 ----- ----- ----- 0.804 RESID 441 (A): ----- -0.271 ----- ----- ----- 0.364 RESID 442 (D): ----- -0.103 ----- ----- ----- 0.197 RESID 443 (G): ----- ----- ----- ----- ----- -0.237 RESID 444 (K): ----- -0.392 ----- ----- ----- 0.174 RESID 445 (T): ----- -0.150 ----- ----- ----- -0.161 RESID 446 (Y): ----- 0.237 ----- ----- ----- 0.718 RESID 447 (Y): ----- -0.149 ----- ----- ----- 0.428 RESID 448 (Y): ----- 0.274 ----- ----- ----- 0.651 RESID 449 (N): ----- -0.868 ----- ----- ----- -0.925 RESID 450 (N): ----- -0.643 ----- ----- ----- -0.146 RESID 451 (R): ----- -0.033 ----- ----- ----- 0.251 RESID 452 (T): ----- -0.606 ----- ----- ----- -0.969 RESID 453 (L): ----- -0.721 ----- ----- ----- -0.225 RESID 454 (E): ----- -0.592 ----- ----- ----- -0.980 RESID 455 (S): ----- 0.721 ----- ----- ----- -0.690 RESID 456 (T): ----- -0.406 ----- ----- ----- 0.056 RESID 457 (W): ----- -0.437 ----- ----- ----- -0.651 RESID 458 (E): ----- -0.411 ----- ----- ----- 0.312 RESID 459 (K): ----- -1.040 ----- ----- ----- -0.134 RESID 460 (P): ----- -0.429 ----- ----- ----- ----- RESID 461 (Q): ----- -0.454 ----- ----- ----- -0.288 RESID 462 (E): ----- -0.108 ----- ----- ----- 0.526 RESID 463 (L): ----- -0.023 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 31 Average Difference: 0.172 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 29 Average Difference: -0.076 +/- 0.589 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.478 -0.417 RESID 434 (E): H 8.874 8.874 8.330 0.544 RESID 435 (W): HA 5.060 5.060 4.701 0.359 RESID 435 (W): H 8.232 8.232 7.789 0.443 RESID 436 (T): HA 4.533 4.533 4.297 0.236 RESID 436 (T): H 9.295 9.295 8.639 0.656 RESID 437 (E): HA 4.165 4.165 3.935 0.230 RESID 437 (E): H 8.570 8.570 8.369 0.201 RESID 438 (R): HA 4.167 4.167 4.268 -0.101 RESID 438 (R): H 8.540 8.540 7.619 0.921 RESID 439 (K): HA 5.304 5.304 4.222 1.082 RESID 439 (K): H 7.837 7.837 8.448 -0.611 RESID 440 (T): HA 4.632 4.632 4.538 0.094 RESID 440 (T): H 9.151 9.151 7.944 1.207 RESID 441 (A): HA 3.971 3.971 4.228 -0.257 RESID 441 (A): H 9.083 9.083 8.693 0.390 RESID 442 (D): HA 4.473 4.473 4.590 -0.117 RESID 442 (D): H 7.887 7.887 8.005 -0.118 RESID 443 (G): H 7.785 7.785 7.671 0.114 RESID 444 (K): HA 4.359 4.359 4.916 -0.557 RESID 444 (K): H 7.816 7.816 7.780 0.036 RESID 445 (T): HA 4.697 4.697 4.591 0.106 RESID 445 (T): H 8.641 8.641 8.683 -0.042 RESID 446 (Y): HA 4.313 4.313 4.691 -0.378 RESID 446 (Y): H 8.534 8.534 7.578 0.956 RESID 447 (Y): HA 4.926 4.926 5.519 -0.593 RESID 447 (Y): H 8.687 8.687 8.936 -0.249 RESID 448 (Y): HA 5.356 5.356 5.551 -0.195 RESID 448 (Y): H 9.086 9.086 8.299 0.787 RESID 449 (N): HA 4.019 4.019 4.606 -0.587 RESID 449 (N): H 7.983 7.983 7.958 0.025 RESID 450 (N): HA 3.925 3.925 4.708 -0.783 RESID 450 (N): H 8.311 8.311 8.564 -0.253 RESID 451 (R): HA 4.059 4.059 4.057 0.002 RESID 451 (R): H 8.323 8.323 8.608 -0.285 RESID 452 (T): HA 3.777 3.777 4.452 -0.675 RESID 452 (T): H 7.717 7.717 7.561 0.156 RESID 453 (L): HA 3.499 3.499 4.179 -0.680 RESID 453 (L): H 7.670 7.670 8.032 -0.362 RESID 454 (E): HA 4.200 4.200 4.769 -0.569 RESID 454 (E): H 6.932 6.932 7.777 -0.845 RESID 455 (S): HA 5.784 5.784 4.946 0.838 RESID 455 (S): H 8.223 8.223 9.070 -0.847 RESID 456 (T): HA 4.575 4.575 4.832 -0.257 RESID 456 (T): H 9.235 9.235 8.828 0.407 RESID 457 (W): HA 4.719 4.719 5.239 -0.520 RESID 457 (W): H 8.384 8.384 8.978 -0.594 RESID 458 (E): HA 4.194 4.194 4.587 -0.393 RESID 458 (E): H 7.941 7.941 7.893 0.048 RESID 459 (K): HA 2.389 2.389 3.824 -1.435 RESID 459 (K): H 8.234 8.234 8.279 -0.045 RESID 460 (P): HA 3.716 3.716 4.148 -0.432 RESID 461 (Q): HA 3.531 3.531 4.108 -0.577 RESID 461 (Q): H 8.356 8.356 8.608 -0.252 RESID 462 (E): HA 4.050 4.050 4.168 -0.118 RESID 462 (E): H 8.756 8.756 8.611 0.145 RESID 463 (L): HA 4.236 4.236 4.421 -0.185 RESID 463 (L): H 7.341 7.341 7.662 -0.321 N HA C CA CB H RESID 435 (W): ----- 0.359 ----- ----- ----- 0.443 RESID 436 (T): ----- 0.236 ----- ----- ----- 0.656 RESID 437 (E): ----- 0.230 ----- ----- ----- 0.201 RESID 438 (R): ----- -0.101 ----- ----- ----- 0.921 RESID 439 (K): ----- 1.082 ----- ----- ----- -0.611 RESID 440 (T): ----- 0.094 ----- ----- ----- 1.207 RESID 441 (A): ----- -0.257 ----- ----- ----- 0.390 RESID 442 (D): ----- -0.117 ----- ----- ----- -0.118 RESID 443 (G): ----- ----- ----- ----- ----- 0.114 RESID 444 (K): ----- -0.557 ----- ----- ----- 0.036 RESID 445 (T): ----- 0.106 ----- ----- ----- -0.042 RESID 446 (Y): ----- -0.378 ----- ----- ----- 0.956 RESID 447 (Y): ----- -0.593 ----- ----- ----- -0.249 RESID 448 (Y): ----- -0.195 ----- ----- ----- 0.787 RESID 449 (N): ----- -0.587 ----- ----- ----- 0.025 RESID 450 (N): ----- -0.783 ----- ----- ----- -0.253 RESID 451 (R): ----- 0.002 ----- ----- ----- -0.285 RESID 452 (T): ----- -0.675 ----- ----- ----- 0.156 RESID 453 (L): ----- -0.680 ----- ----- ----- -0.362 RESID 454 (E): ----- -0.569 ----- ----- ----- -0.845 RESID 455 (S): ----- 0.838 ----- ----- ----- -0.847 RESID 456 (T): ----- -0.257 ----- ----- ----- 0.407 RESID 457 (W): ----- -0.520 ----- ----- ----- -0.594 RESID 458 (E): ----- -0.393 ----- ----- ----- 0.048 RESID 459 (K): ----- -1.435 ----- ----- ----- -0.045 RESID 460 (P): ----- -0.432 ----- ----- ----- ----- RESID 461 (Q): ----- -0.577 ----- ----- ----- -0.252 RESID 462 (E): ----- -0.118 ----- ----- ----- 0.145 RESID 463 (L): ----- -0.185 ----- ----- ----- -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 31 Average Difference: 0.219 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 29 Average Difference: -0.076 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.032 0.029 RESID 434 (E): H 8.874 8.874 8.112 0.762 RESID 435 (W): HA 5.060 5.060 4.852 0.208 RESID 435 (W): H 8.232 8.232 7.549 0.683 RESID 436 (T): HA 4.533 4.533 4.370 0.163 RESID 436 (T): H 9.295 9.295 8.628 0.667 RESID 437 (E): HA 4.165 4.165 3.724 0.441 RESID 437 (E): H 8.570 8.570 8.350 0.220 RESID 438 (R): HA 4.167 4.167 4.400 -0.233 RESID 438 (R): H 8.540 8.540 7.166 1.374 RESID 439 (K): HA 5.304 5.304 4.500 0.804 RESID 439 (K): H 7.837 7.837 8.459 -0.622 RESID 440 (T): HA 4.632 4.632 4.522 0.110 RESID 440 (T): H 9.151 9.151 8.167 0.984 RESID 441 (A): HA 3.971 3.971 4.184 -0.213 RESID 441 (A): H 9.083 9.083 8.663 0.420 RESID 442 (D): HA 4.473 4.473 4.562 -0.089 RESID 442 (D): H 7.887 7.887 8.125 -0.238 RESID 443 (G): H 7.785 7.785 7.911 -0.126 RESID 444 (K): HA 4.359 4.359 4.917 -0.558 RESID 444 (K): H 7.816 7.816 7.687 0.129 RESID 445 (T): HA 4.697 4.697 4.885 -0.188 RESID 445 (T): H 8.641 8.641 8.835 -0.194 RESID 446 (Y): HA 4.313 4.313 3.753 0.560 RESID 446 (Y): H 8.534 8.534 8.104 0.430 RESID 447 (Y): HA 4.926 4.926 5.317 -0.391 RESID 447 (Y): H 8.687 8.687 8.240 0.447 RESID 448 (Y): HA 5.356 5.356 5.117 0.239 RESID 448 (Y): H 9.086 9.086 8.061 1.025 RESID 449 (N): HA 4.019 4.019 4.969 -0.950 RESID 449 (N): H 7.983 7.983 8.914 -0.931 RESID 450 (N): HA 3.925 3.925 4.580 -0.655 RESID 450 (N): H 8.311 8.311 7.970 0.341 RESID 451 (R): HA 4.059 4.059 4.087 -0.028 RESID 451 (R): H 8.323 8.323 7.999 0.324 RESID 452 (T): HA 3.777 3.777 4.407 -0.630 RESID 452 (T): H 7.717 7.717 8.724 -1.007 RESID 453 (L): HA 3.499 3.499 4.288 -0.789 RESID 453 (L): H 7.670 7.670 7.854 -0.184 RESID 454 (E): HA 4.200 4.200 4.797 -0.597 RESID 454 (E): H 6.932 6.932 7.821 -0.888 RESID 455 (S): HA 5.784 5.784 5.442 0.342 RESID 455 (S): H 8.223 8.223 8.923 -0.700 RESID 456 (T): HA 4.575 4.575 4.922 -0.347 RESID 456 (T): H 9.235 9.235 8.958 0.277 RESID 457 (W): HA 4.719 4.719 5.148 -0.429 RESID 457 (W): H 8.384 8.384 8.763 -0.379 RESID 458 (E): HA 4.194 4.194 4.611 -0.417 RESID 458 (E): H 7.941 7.941 8.059 -0.118 RESID 459 (K): HA 2.389 2.389 3.656 -1.267 RESID 459 (K): H 8.234 8.234 8.309 -0.075 RESID 460 (P): HA 3.716 3.716 4.183 -0.467 RESID 461 (Q): HA 3.531 3.531 3.947 -0.416 RESID 461 (Q): H 8.356 8.356 8.532 -0.176 RESID 462 (E): HA 4.050 4.050 4.181 -0.131 RESID 462 (E): H 8.756 8.756 7.971 0.785 RESID 463 (L): HA 4.236 4.236 4.247 -0.011 RESID 463 (L): H 7.341 7.341 7.304 0.037 N HA C CA CB H RESID 435 (W): ----- 0.208 ----- ----- ----- 0.683 RESID 436 (T): ----- 0.163 ----- ----- ----- 0.667 RESID 437 (E): ----- 0.441 ----- ----- ----- 0.220 RESID 438 (R): ----- -0.233 ----- ----- ----- 1.374 RESID 439 (K): ----- 0.804 ----- ----- ----- -0.622 RESID 440 (T): ----- 0.110 ----- ----- ----- 0.984 RESID 441 (A): ----- -0.213 ----- ----- ----- 0.420 RESID 442 (D): ----- -0.089 ----- ----- ----- -0.238 RESID 443 (G): ----- ----- ----- ----- ----- -0.126 RESID 444 (K): ----- -0.558 ----- ----- ----- 0.129 RESID 445 (T): ----- -0.188 ----- ----- ----- -0.194 RESID 446 (Y): ----- 0.560 ----- ----- ----- 0.430 RESID 447 (Y): ----- -0.391 ----- ----- ----- 0.447 RESID 448 (Y): ----- 0.239 ----- ----- ----- 1.025 RESID 449 (N): ----- -0.950 ----- ----- ----- -0.931 RESID 450 (N): ----- -0.655 ----- ----- ----- 0.341 RESID 451 (R): ----- -0.028 ----- ----- ----- 0.324 RESID 452 (T): ----- -0.630 ----- ----- ----- -1.007 RESID 453 (L): ----- -0.789 ----- ----- ----- -0.184 RESID 454 (E): ----- -0.597 ----- ----- ----- -0.888 RESID 455 (S): ----- 0.342 ----- ----- ----- -0.700 RESID 456 (T): ----- -0.347 ----- ----- ----- 0.277 RESID 457 (W): ----- -0.429 ----- ----- ----- -0.379 RESID 458 (E): ----- -0.417 ----- ----- ----- -0.118 RESID 459 (K): ----- -1.267 ----- ----- ----- -0.075 RESID 460 (P): ----- -0.467 ----- ----- ----- ----- RESID 461 (Q): ----- -0.416 ----- ----- ----- -0.176 RESID 462 (E): ----- -0.131 ----- ----- ----- 0.785 RESID 463 (L): ----- -0.011 ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 31 Average Difference: 0.188 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 29 Average Difference: -0.113 +/- 0.611 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.174 -0.113 RESID 434 (E): H 8.874 8.874 8.038 0.836 RESID 435 (W): HA 5.060 5.060 4.939 0.121 RESID 435 (W): H 8.232 8.232 7.637 0.595 RESID 436 (T): HA 4.533 4.533 4.334 0.199 RESID 436 (T): H 9.295 9.295 8.708 0.587 RESID 437 (E): HA 4.165 4.165 3.852 0.313 RESID 437 (E): H 8.570 8.570 8.465 0.105 RESID 438 (R): HA 4.167 4.167 4.297 -0.130 RESID 438 (R): H 8.540 8.540 7.597 0.943 RESID 439 (K): HA 5.304 5.304 4.456 0.848 RESID 439 (K): H 7.837 7.837 8.468 -0.631 RESID 440 (T): HA 4.632 4.632 4.560 0.072 RESID 440 (T): H 9.151 9.151 8.250 0.901 RESID 441 (A): HA 3.971 3.971 4.048 -0.077 RESID 441 (A): H 9.083 9.083 8.633 0.450 RESID 442 (D): HA 4.473 4.473 4.521 -0.048 RESID 442 (D): H 7.887 7.887 7.978 -0.091 RESID 443 (G): H 7.785 7.785 8.265 -0.480 RESID 444 (K): HA 4.359 4.359 4.838 -0.479 RESID 444 (K): H 7.816 7.816 7.583 0.233 RESID 445 (T): HA 4.697 4.697 4.755 -0.058 RESID 445 (T): H 8.641 8.641 8.701 -0.060 RESID 446 (Y): HA 4.313 4.313 4.141 0.172 RESID 446 (Y): H 8.534 8.534 8.129 0.405 RESID 447 (Y): HA 4.926 4.926 5.447 -0.521 RESID 447 (Y): H 8.687 8.687 8.271 0.416 RESID 448 (Y): HA 5.356 5.356 4.914 0.442 RESID 448 (Y): H 9.086 9.086 8.252 0.834 RESID 449 (N): HA 4.019 4.019 4.947 -0.928 RESID 449 (N): H 7.983 7.983 8.777 -0.794 RESID 450 (N): HA 3.925 3.925 4.537 -0.612 RESID 450 (N): H 8.311 8.311 8.486 -0.175 RESID 451 (R): HA 4.059 4.059 4.081 -0.022 RESID 451 (R): H 8.323 8.323 8.015 0.308 RESID 452 (T): HA 3.777 3.777 4.343 -0.566 RESID 452 (T): H 7.717 7.717 8.662 -0.945 RESID 453 (L): HA 3.499 3.499 4.111 -0.612 RESID 453 (L): H 7.670 7.670 7.852 -0.182 RESID 454 (E): HA 4.200 4.200 4.710 -0.510 RESID 454 (E): H 6.932 6.932 7.820 -0.888 RESID 455 (S): HA 5.784 5.784 4.941 0.843 RESID 455 (S): H 8.223 8.223 8.914 -0.691 RESID 456 (T): HA 4.575 4.575 4.983 -0.408 RESID 456 (T): H 9.235 9.235 9.099 0.136 RESID 457 (W): HA 4.719 4.719 5.225 -0.506 RESID 457 (W): H 8.384 8.384 9.028 -0.644 RESID 458 (E): HA 4.194 4.194 4.595 -0.401 RESID 458 (E): H 7.941 7.941 7.668 0.273 RESID 459 (K): HA 2.389 2.389 3.656 -1.267 RESID 459 (K): H 8.234 8.234 8.330 -0.096 RESID 460 (P): HA 3.716 3.716 3.968 -0.252 RESID 461 (Q): HA 3.531 3.531 4.167 -0.635 RESID 461 (Q): H 8.356 8.356 8.315 0.041 RESID 462 (E): HA 4.050 4.050 4.171 -0.121 RESID 462 (E): H 8.756 8.756 8.208 0.548 RESID 463 (L): HA 4.236 4.236 4.292 -0.056 RESID 463 (L): H 7.341 7.341 7.635 -0.293 N HA C CA CB H RESID 435 (W): ----- 0.121 ----- ----- ----- 0.595 RESID 436 (T): ----- 0.199 ----- ----- ----- 0.587 RESID 437 (E): ----- 0.313 ----- ----- ----- 0.105 RESID 438 (R): ----- -0.130 ----- ----- ----- 0.943 RESID 439 (K): ----- 0.848 ----- ----- ----- -0.631 RESID 440 (T): ----- 0.072 ----- ----- ----- 0.901 RESID 441 (A): ----- -0.077 ----- ----- ----- 0.450 RESID 442 (D): ----- -0.048 ----- ----- ----- -0.091 RESID 443 (G): ----- ----- ----- ----- ----- -0.480 RESID 444 (K): ----- -0.479 ----- ----- ----- 0.233 RESID 445 (T): ----- -0.058 ----- ----- ----- -0.060 RESID 446 (Y): ----- 0.172 ----- ----- ----- 0.405 RESID 447 (Y): ----- -0.521 ----- ----- ----- 0.416 RESID 448 (Y): ----- 0.442 ----- ----- ----- 0.834 RESID 449 (N): ----- -0.928 ----- ----- ----- -0.794 RESID 450 (N): ----- -0.612 ----- ----- ----- -0.175 RESID 451 (R): ----- -0.022 ----- ----- ----- 0.308 RESID 452 (T): ----- -0.566 ----- ----- ----- -0.945 RESID 453 (L): ----- -0.612 ----- ----- ----- -0.182 RESID 454 (E): ----- -0.510 ----- ----- ----- -0.888 RESID 455 (S): ----- 0.843 ----- ----- ----- -0.691 RESID 456 (T): ----- -0.408 ----- ----- ----- 0.136 RESID 457 (W): ----- -0.506 ----- ----- ----- -0.644 RESID 458 (E): ----- -0.401 ----- ----- ----- 0.273 RESID 459 (K): ----- -1.267 ----- ----- ----- -0.096 RESID 460 (P): ----- -0.252 ----- ----- ----- ----- RESID 461 (Q): ----- -0.635 ----- ----- ----- 0.041 RESID 462 (E): ----- -0.121 ----- ----- ----- 0.548 RESID 463 (L): ----- -0.056 ----- ----- ----- -0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 31 Average Difference: 0.165 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 29 Average Difference: -0.057 +/- 0.561 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.250 -0.189 RESID 434 (E): H 8.874 8.874 8.619 0.255 RESID 435 (W): HA 5.060 5.060 4.837 0.223 RESID 435 (W): H 8.232 8.232 7.867 0.365 RESID 436 (T): HA 4.533 4.533 4.465 0.068 RESID 436 (T): H 9.295 9.295 8.457 0.838 RESID 437 (E): HA 4.165 4.165 3.572 0.593 RESID 437 (E): H 8.570 8.570 8.483 0.087 RESID 438 (R): HA 4.167 4.167 4.350 -0.183 RESID 438 (R): H 8.540 8.540 7.657 0.883 RESID 439 (K): HA 5.304 5.304 4.486 0.818 RESID 439 (K): H 7.837 7.837 8.496 -0.659 RESID 440 (T): HA 4.632 4.632 4.521 0.111 RESID 440 (T): H 9.151 9.151 8.085 1.065 RESID 441 (A): HA 3.971 3.971 4.261 -0.290 RESID 441 (A): H 9.083 9.083 8.634 0.449 RESID 442 (D): HA 4.473 4.473 4.561 -0.088 RESID 442 (D): H 7.887 7.887 8.079 -0.192 RESID 443 (G): H 7.785 7.785 7.735 0.050 RESID 444 (K): HA 4.359 4.359 4.884 -0.525 RESID 444 (K): H 7.816 7.816 7.704 0.112 RESID 445 (T): HA 4.697 4.697 4.892 -0.195 RESID 445 (T): H 8.641 8.641 8.791 -0.150 RESID 446 (Y): HA 4.313 4.313 4.094 0.219 RESID 446 (Y): H 8.534 8.534 8.358 0.176 RESID 447 (Y): HA 4.926 4.926 5.405 -0.479 RESID 447 (Y): H 8.687 8.687 9.035 -0.348 RESID 448 (Y): HA 5.356 5.356 5.191 0.165 RESID 448 (Y): H 9.086 9.086 7.949 1.137 RESID 449 (N): HA 4.019 4.019 4.703 -0.684 RESID 449 (N): H 7.983 7.983 8.647 -0.664 RESID 450 (N): HA 3.925 3.925 4.501 -0.576 RESID 450 (N): H 8.311 8.311 8.526 -0.215 RESID 451 (R): HA 4.059 4.059 4.017 0.042 RESID 451 (R): H 8.323 8.323 7.941 0.382 RESID 452 (T): HA 3.777 3.777 4.414 -0.637 RESID 452 (T): H 7.717 7.717 8.783 -1.066 RESID 453 (L): HA 3.499 3.499 4.258 -0.759 RESID 453 (L): H 7.670 7.670 7.727 -0.057 RESID 454 (E): HA 4.200 4.200 4.731 -0.531 RESID 454 (E): H 6.932 6.932 7.770 -0.838 RESID 455 (S): HA 5.784 5.784 5.233 0.551 RESID 455 (S): H 8.223 8.223 9.140 -0.917 RESID 456 (T): HA 4.575 4.575 4.932 -0.357 RESID 456 (T): H 9.235 9.235 8.932 0.303 RESID 457 (W): HA 4.719 4.719 5.169 -0.450 RESID 457 (W): H 8.384 8.384 8.778 -0.394 RESID 458 (E): HA 4.194 4.194 4.544 -0.350 RESID 458 (E): H 7.941 7.941 7.987 -0.046 RESID 459 (K): HA 2.389 2.389 3.431 -1.042 RESID 459 (K): H 8.234 8.234 8.297 -0.063 RESID 460 (P): HA 3.716 3.716 4.040 -0.324 RESID 461 (Q): HA 3.531 3.531 4.102 -0.571 RESID 461 (Q): H 8.356 8.356 8.509 -0.153 RESID 462 (E): HA 4.050 4.050 4.200 -0.150 RESID 462 (E): H 8.756 8.756 8.148 0.608 RESID 463 (L): HA 4.236 4.236 4.370 -0.134 RESID 463 (L): H 7.341 7.341 7.494 -0.153 N HA C CA CB H RESID 435 (W): ----- 0.223 ----- ----- ----- 0.365 RESID 436 (T): ----- 0.068 ----- ----- ----- 0.838 RESID 437 (E): ----- 0.593 ----- ----- ----- 0.087 RESID 438 (R): ----- -0.183 ----- ----- ----- 0.883 RESID 439 (K): ----- 0.818 ----- ----- ----- -0.659 RESID 440 (T): ----- 0.111 ----- ----- ----- 1.065 RESID 441 (A): ----- -0.290 ----- ----- ----- 0.449 RESID 442 (D): ----- -0.088 ----- ----- ----- -0.192 RESID 443 (G): ----- ----- ----- ----- ----- 0.050 RESID 444 (K): ----- -0.525 ----- ----- ----- 0.112 RESID 445 (T): ----- -0.195 ----- ----- ----- -0.150 RESID 446 (Y): ----- 0.219 ----- ----- ----- 0.176 RESID 447 (Y): ----- -0.479 ----- ----- ----- -0.348 RESID 448 (Y): ----- 0.165 ----- ----- ----- 1.137 RESID 449 (N): ----- -0.684 ----- ----- ----- -0.664 RESID 450 (N): ----- -0.576 ----- ----- ----- -0.215 RESID 451 (R): ----- 0.042 ----- ----- ----- 0.382 RESID 452 (T): ----- -0.637 ----- ----- ----- -1.066 RESID 453 (L): ----- -0.759 ----- ----- ----- -0.057 RESID 454 (E): ----- -0.531 ----- ----- ----- -0.838 RESID 455 (S): ----- 0.551 ----- ----- ----- -0.917 RESID 456 (T): ----- -0.357 ----- ----- ----- 0.303 RESID 457 (W): ----- -0.450 ----- ----- ----- -0.394 RESID 458 (E): ----- -0.350 ----- ----- ----- -0.046 RESID 459 (K): ----- -1.042 ----- ----- ----- -0.063 RESID 460 (P): ----- -0.324 ----- ----- ----- ----- RESID 461 (Q): ----- -0.571 ----- ----- ----- -0.153 RESID 462 (E): ----- -0.150 ----- ----- ----- 0.608 RESID 463 (L): ----- -0.134 ----- ----- ----- -0.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 31 Average Difference: 0.181 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 29 Average Difference: -0.027 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 3.972 0.089 RESID 434 (E): H 8.874 8.874 8.468 0.406 RESID 435 (W): HA 5.060 5.060 4.830 0.230 RESID 435 (W): H 8.232 8.232 7.645 0.587 RESID 436 (T): HA 4.533 4.533 4.453 0.080 RESID 436 (T): H 9.295 9.295 8.134 1.161 RESID 437 (E): HA 4.165 4.165 3.928 0.237 RESID 437 (E): H 8.570 8.570 8.452 0.118 RESID 438 (R): HA 4.167 4.167 4.197 -0.030 RESID 438 (R): H 8.540 8.540 7.457 1.083 RESID 439 (K): HA 5.304 5.304 4.776 0.528 RESID 439 (K): H 7.837 7.837 8.349 -0.512 RESID 440 (T): HA 4.632 4.632 4.521 0.111 RESID 440 (T): H 9.151 9.151 8.065 1.086 RESID 441 (A): HA 3.971 3.971 4.272 -0.301 RESID 441 (A): H 9.083 9.083 8.586 0.497 RESID 442 (D): HA 4.473 4.473 4.563 -0.090 RESID 442 (D): H 7.887 7.887 7.961 -0.074 RESID 443 (G): H 7.785 7.785 7.778 0.007 RESID 444 (K): HA 4.359 4.359 4.878 -0.519 RESID 444 (K): H 7.816 7.816 7.686 0.130 RESID 445 (T): HA 4.697 4.697 4.488 0.209 RESID 445 (T): H 8.641 8.641 8.745 -0.104 RESID 446 (Y): HA 4.313 4.313 4.279 0.034 RESID 446 (Y): H 8.534 8.534 7.827 0.707 RESID 447 (Y): HA 4.926 4.926 5.360 -0.434 RESID 447 (Y): H 8.687 8.687 8.735 -0.048 RESID 448 (Y): HA 5.356 5.356 5.130 0.226 RESID 448 (Y): H 9.086 9.086 8.102 0.984 RESID 449 (N): HA 4.019 4.019 4.747 -0.728 RESID 449 (N): H 7.983 7.983 8.489 -0.506 RESID 450 (N): HA 3.925 3.925 4.596 -0.671 RESID 450 (N): H 8.311 8.311 8.564 -0.253 RESID 451 (R): HA 4.059 4.059 4.076 -0.017 RESID 451 (R): H 8.323 8.323 8.266 0.057 RESID 452 (T): HA 3.777 3.777 4.409 -0.632 RESID 452 (T): H 7.717 7.717 8.772 -1.055 RESID 453 (L): HA 3.499 3.499 4.234 -0.735 RESID 453 (L): H 7.670 7.670 7.865 -0.195 RESID 454 (E): HA 4.200 4.200 4.770 -0.570 RESID 454 (E): H 6.932 6.932 7.757 -0.825 RESID 455 (S): HA 5.784 5.784 5.369 0.415 RESID 455 (S): H 8.223 8.223 9.020 -0.797 RESID 456 (T): HA 4.575 4.575 4.891 -0.316 RESID 456 (T): H 9.235 9.235 9.046 0.189 RESID 457 (W): HA 4.719 4.719 5.054 -0.335 RESID 457 (W): H 8.384 8.384 8.711 -0.327 RESID 458 (E): HA 4.194 4.194 4.468 -0.274 RESID 458 (E): H 7.941 7.941 8.068 -0.127 RESID 459 (K): HA 2.389 2.389 3.616 -1.227 RESID 459 (K): H 8.234 8.234 8.332 -0.098 RESID 460 (P): HA 3.716 3.716 4.118 -0.402 RESID 461 (Q): HA 3.531 3.531 3.907 -0.376 RESID 461 (Q): H 8.356 8.356 8.645 -0.289 RESID 462 (E): HA 4.050 4.050 4.197 -0.147 RESID 462 (E): H 8.756 8.756 8.371 0.385 RESID 463 (L): HA 4.236 4.236 4.161 0.075 RESID 463 (L): H 7.341 7.341 7.231 0.110 N HA C CA CB H RESID 435 (W): ----- 0.230 ----- ----- ----- 0.587 RESID 436 (T): ----- 0.080 ----- ----- ----- 1.161 RESID 437 (E): ----- 0.237 ----- ----- ----- 0.118 RESID 438 (R): ----- -0.030 ----- ----- ----- 1.083 RESID 439 (K): ----- 0.528 ----- ----- ----- -0.512 RESID 440 (T): ----- 0.111 ----- ----- ----- 1.086 RESID 441 (A): ----- -0.301 ----- ----- ----- 0.497 RESID 442 (D): ----- -0.090 ----- ----- ----- -0.074 RESID 443 (G): ----- ----- ----- ----- ----- 0.007 RESID 444 (K): ----- -0.519 ----- ----- ----- 0.130 RESID 445 (T): ----- 0.209 ----- ----- ----- -0.104 RESID 446 (Y): ----- 0.034 ----- ----- ----- 0.707 RESID 447 (Y): ----- -0.434 ----- ----- ----- -0.048 RESID 448 (Y): ----- 0.226 ----- ----- ----- 0.984 RESID 449 (N): ----- -0.728 ----- ----- ----- -0.506 RESID 450 (N): ----- -0.671 ----- ----- ----- -0.253 RESID 451 (R): ----- -0.017 ----- ----- ----- 0.057 RESID 452 (T): ----- -0.632 ----- ----- ----- -1.055 RESID 453 (L): ----- -0.735 ----- ----- ----- -0.195 RESID 454 (E): ----- -0.570 ----- ----- ----- -0.825 RESID 455 (S): ----- 0.415 ----- ----- ----- -0.797 RESID 456 (T): ----- -0.316 ----- ----- ----- 0.189 RESID 457 (W): ----- -0.335 ----- ----- ----- -0.327 RESID 458 (E): ----- -0.274 ----- ----- ----- -0.127 RESID 459 (K): ----- -1.227 ----- ----- ----- -0.098 RESID 460 (P): ----- -0.402 ----- ----- ----- ----- RESID 461 (Q): ----- -0.376 ----- ----- ----- -0.289 RESID 462 (E): ----- -0.147 ----- ----- ----- 0.385 RESID 463 (L): ----- 0.075 ----- ----- ----- 0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 31 Average Difference: 0.175 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 29 Average Difference: -0.079 +/- 0.575 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 3.958 0.103 RESID 434 (E): H 8.874 8.874 8.451 0.423 RESID 435 (W): HA 5.060 5.060 4.949 0.111 RESID 435 (W): H 8.232 8.232 7.191 1.041 RESID 436 (T): HA 4.533 4.533 4.336 0.197 RESID 436 (T): H 9.295 9.295 8.337 0.958 RESID 437 (E): HA 4.165 4.165 3.807 0.358 RESID 437 (E): H 8.570 8.570 8.493 0.077 RESID 438 (R): HA 4.167 4.167 4.258 -0.091 RESID 438 (R): H 8.540 8.540 7.720 0.820 RESID 439 (K): HA 5.304 5.304 4.499 0.805 RESID 439 (K): H 7.837 7.837 8.537 -0.700 RESID 440 (T): HA 4.632 4.632 4.587 0.045 RESID 440 (T): H 9.151 9.151 8.773 0.378 RESID 441 (A): HA 3.971 3.971 4.146 -0.175 RESID 441 (A): H 9.083 9.083 8.562 0.521 RESID 442 (D): HA 4.473 4.473 4.565 -0.092 RESID 442 (D): H 7.887 7.887 8.080 -0.193 RESID 443 (G): H 7.785 7.785 8.095 -0.310 RESID 444 (K): HA 4.359 4.359 4.773 -0.414 RESID 444 (K): H 7.816 7.816 7.669 0.147 RESID 445 (T): HA 4.697 4.697 4.844 -0.147 RESID 445 (T): H 8.641 8.641 8.902 -0.261 RESID 446 (Y): HA 4.313 4.313 4.260 0.053 RESID 446 (Y): H 8.534 8.534 8.357 0.177 RESID 447 (Y): HA 4.926 4.926 5.436 -0.510 RESID 447 (Y): H 8.687 8.687 8.953 -0.266 RESID 448 (Y): HA 5.356 5.356 4.937 0.419 RESID 448 (Y): H 9.086 9.086 8.081 1.005 RESID 449 (N): HA 4.019 4.019 4.878 -0.859 RESID 449 (N): H 7.983 7.983 8.999 -1.016 RESID 450 (N): HA 3.925 3.925 4.627 -0.702 RESID 450 (N): H 8.311 8.311 8.168 0.143 RESID 451 (R): HA 4.059 4.059 4.117 -0.058 RESID 451 (R): H 8.323 8.323 8.141 0.182 RESID 452 (T): HA 3.777 3.777 4.404 -0.627 RESID 452 (T): H 7.717 7.717 8.674 -0.957 RESID 453 (L): HA 3.499 3.499 4.190 -0.691 RESID 453 (L): H 7.670 7.670 7.855 -0.185 RESID 454 (E): HA 4.200 4.200 4.770 -0.570 RESID 454 (E): H 6.932 6.932 7.838 -0.906 RESID 455 (S): HA 5.784 5.784 5.080 0.704 RESID 455 (S): H 8.223 8.223 9.024 -0.801 RESID 456 (T): HA 4.575 4.575 4.999 -0.424 RESID 456 (T): H 9.235 9.235 9.227 0.008 RESID 457 (W): HA 4.719 4.719 5.125 -0.406 RESID 457 (W): H 8.384 8.384 8.837 -0.453 RESID 458 (E): HA 4.194 4.194 4.550 -0.356 RESID 458 (E): H 7.941 7.941 7.787 0.154 RESID 459 (K): HA 2.389 2.389 3.688 -1.299 RESID 459 (K): H 8.234 8.234 8.441 -0.207 RESID 460 (P): HA 3.716 3.716 4.154 -0.438 RESID 461 (Q): HA 3.531 3.531 3.972 -0.441 RESID 461 (Q): H 8.356 8.356 8.478 -0.122 RESID 462 (E): HA 4.050 4.050 4.135 -0.085 RESID 462 (E): H 8.756 8.756 8.051 0.705 RESID 463 (L): HA 4.236 4.236 4.442 -0.206 RESID 463 (L): H 7.341 7.341 7.321 0.020 N HA C CA CB H RESID 435 (W): ----- 0.111 ----- ----- ----- 1.041 RESID 436 (T): ----- 0.197 ----- ----- ----- 0.958 RESID 437 (E): ----- 0.358 ----- ----- ----- 0.077 RESID 438 (R): ----- -0.091 ----- ----- ----- 0.820 RESID 439 (K): ----- 0.805 ----- ----- ----- -0.700 RESID 440 (T): ----- 0.045 ----- ----- ----- 0.378 RESID 441 (A): ----- -0.175 ----- ----- ----- 0.521 RESID 442 (D): ----- -0.092 ----- ----- ----- -0.193 RESID 443 (G): ----- ----- ----- ----- ----- -0.310 RESID 444 (K): ----- -0.414 ----- ----- ----- 0.147 RESID 445 (T): ----- -0.147 ----- ----- ----- -0.261 RESID 446 (Y): ----- 0.053 ----- ----- ----- 0.177 RESID 447 (Y): ----- -0.510 ----- ----- ----- -0.266 RESID 448 (Y): ----- 0.419 ----- ----- ----- 1.005 RESID 449 (N): ----- -0.859 ----- ----- ----- -1.016 RESID 450 (N): ----- -0.702 ----- ----- ----- 0.143 RESID 451 (R): ----- -0.058 ----- ----- ----- 0.182 RESID 452 (T): ----- -0.627 ----- ----- ----- -0.957 RESID 453 (L): ----- -0.691 ----- ----- ----- -0.185 RESID 454 (E): ----- -0.570 ----- ----- ----- -0.906 RESID 455 (S): ----- 0.704 ----- ----- ----- -0.801 RESID 456 (T): ----- -0.424 ----- ----- ----- 0.008 RESID 457 (W): ----- -0.406 ----- ----- ----- -0.453 RESID 458 (E): ----- -0.356 ----- ----- ----- 0.154 RESID 459 (K): ----- -1.299 ----- ----- ----- -0.207 RESID 460 (P): ----- -0.438 ----- ----- ----- ----- RESID 461 (Q): ----- -0.441 ----- ----- ----- -0.122 RESID 462 (E): ----- -0.085 ----- ----- ----- 0.705 RESID 463 (L): ----- -0.206 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 31 Average Difference: 0.183 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 29 Average Difference: -0.013 +/- 0.579 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 434 (E): HA 4.061 4.061 4.219 -0.158 RESID 434 (E): H 8.874 8.874 8.448 0.426 RESID 435 (W): HA 5.060 5.060 4.835 0.225 RESID 435 (W): H 8.232 8.232 7.233 0.999 RESID 436 (T): HA 4.533 4.533 4.395 0.138 RESID 436 (T): H 9.295 9.295 8.643 0.652 RESID 437 (E): HA 4.165 4.165 3.570 0.595 RESID 437 (E): H 8.570 8.570 8.389 0.181 RESID 438 (R): HA 4.167 4.167 4.372 -0.205 RESID 438 (R): H 8.540 8.540 7.367 1.173 RESID 439 (K): HA 5.304 5.304 4.595 0.709 RESID 439 (K): H 7.837 7.837 8.478 -0.641 RESID 440 (T): HA 4.632 4.632 4.541 0.091 RESID 440 (T): H 9.151 9.151 8.133 1.018 RESID 441 (A): HA 3.971 3.971 4.182 -0.211 RESID 441 (A): H 9.083 9.083 8.678 0.405 RESID 442 (D): HA 4.473 4.473 4.517 -0.044 RESID 442 (D): H 7.887 7.887 8.059 -0.172 RESID 443 (G): H 7.785 7.785 7.954 -0.169 RESID 444 (K): HA 4.359 4.359 4.858 -0.499 RESID 444 (K): H 7.816 7.816 7.656 0.160 RESID 445 (T): HA 4.697 4.697 4.637 0.060 RESID 445 (T): H 8.641 8.641 8.719 -0.078 RESID 446 (Y): HA 4.313 4.313 4.151 0.162 RESID 446 (Y): H 8.534 8.534 8.131 0.403 RESID 447 (Y): HA 4.926 4.926 5.450 -0.524 RESID 447 (Y): H 8.687 8.687 8.443 0.244 RESID 448 (Y): HA 5.356 5.356 4.911 0.445 RESID 448 (Y): H 9.086 9.086 8.033 1.053 RESID 449 (N): HA 4.019 4.019 5.188 -1.169 RESID 449 (N): H 7.983 7.983 8.901 -0.918 RESID 450 (N): HA 3.925 3.925 4.594 -0.669 RESID 450 (N): H 8.311 8.311 8.530 -0.219 RESID 451 (R): HA 4.059 4.059 4.069 -0.010 RESID 451 (R): H 8.323 8.323 7.808 0.515 RESID 452 (T): HA 3.777 3.777 4.437 -0.660 RESID 452 (T): H 7.717 7.717 8.834 -1.117 RESID 453 (L): HA 3.499 3.499 4.232 -0.733 RESID 453 (L): H 7.670 7.670 7.713 -0.043 RESID 454 (E): HA 4.200 4.200 4.615 -0.415 RESID 454 (E): H 6.932 6.932 8.276 -1.344 RESID 455 (S): HA 5.784 5.784 4.966 0.818 RESID 455 (S): H 8.223 8.223 8.996 -0.773 RESID 456 (T): HA 4.575 4.575 4.948 -0.373 RESID 456 (T): H 9.235 9.235 9.132 0.103 RESID 457 (W): HA 4.719 4.719 5.106 -0.387 RESID 457 (W): H 8.384 8.384 8.930 -0.546 RESID 458 (E): HA 4.194 4.194 4.600 -0.406 RESID 458 (E): H 7.941 7.941 7.637 0.304 RESID 459 (K): HA 2.389 2.389 3.361 -0.972 RESID 459 (K): H 8.234 8.234 8.353 -0.119 RESID 460 (P): HA 3.716 3.716 4.036 -0.320 RESID 461 (Q): HA 3.531 3.531 3.872 -0.341 RESID 461 (Q): H 8.356 8.356 8.640 -0.284 RESID 462 (E): HA 4.050 4.050 4.168 -0.118 RESID 462 (E): H 8.756 8.756 8.057 0.699 RESID 463 (L): HA 4.236 4.236 4.173 0.062 RESID 463 (L): H 7.341 7.341 7.240 0.101 N HA C CA CB H RESID 435 (W): ----- 0.225 ----- ----- ----- 0.999 RESID 436 (T): ----- 0.138 ----- ----- ----- 0.652 RESID 437 (E): ----- 0.595 ----- ----- ----- 0.181 RESID 438 (R): ----- -0.205 ----- ----- ----- 1.173 RESID 439 (K): ----- 0.709 ----- ----- ----- -0.641 RESID 440 (T): ----- 0.091 ----- ----- ----- 1.018 RESID 441 (A): ----- -0.211 ----- ----- ----- 0.405 RESID 442 (D): ----- -0.044 ----- ----- ----- -0.172 RESID 443 (G): ----- ----- ----- ----- ----- -0.169 RESID 444 (K): ----- -0.499 ----- ----- ----- 0.160 RESID 445 (T): ----- 0.060 ----- ----- ----- -0.078 RESID 446 (Y): ----- 0.162 ----- ----- ----- 0.403 RESID 447 (Y): ----- -0.524 ----- ----- ----- 0.244 RESID 448 (Y): ----- 0.445 ----- ----- ----- 1.053 RESID 449 (N): ----- -1.169 ----- ----- ----- -0.918 RESID 450 (N): ----- -0.669 ----- ----- ----- -0.219 RESID 451 (R): ----- -0.010 ----- ----- ----- 0.515 RESID 452 (T): ----- -0.660 ----- ----- ----- -1.117 RESID 453 (L): ----- -0.733 ----- ----- ----- -0.043 RESID 454 (E): ----- -0.415 ----- ----- ----- -1.344 RESID 455 (S): ----- 0.818 ----- ----- ----- -0.773 RESID 456 (T): ----- -0.373 ----- ----- ----- 0.103 RESID 457 (W): ----- -0.387 ----- ----- ----- -0.546 RESID 458 (E): ----- -0.406 ----- ----- ----- 0.304 RESID 459 (K): ----- -0.972 ----- ----- ----- -0.119 RESID 460 (P): ----- -0.320 ----- ----- ----- ----- RESID 461 (Q): ----- -0.341 ----- ----- ----- -0.284 RESID 462 (E): ----- -0.118 ----- ----- ----- 0.699 RESID 463 (L): ----- 0.062 ----- ----- ----- 0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 31 Average Difference: 0.156 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 29 Average Difference: -0.069 +/- 0.647 ppm