For BMRB entry 25682: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.323 -0.172 RESID 429 (A): H 8.084 8.084 8.573 -0.489 RESID 430 (T): HA 4.104 4.104 4.329 -0.225 RESID 430 (T): H 8.025 8.025 8.064 -0.039 RESID 431 (A): HA 4.150 4.150 4.740 -0.590 RESID 431 (A): H 8.168 8.168 7.917 0.251 RESID 432 (V): HA 3.896 3.896 4.249 -0.353 RESID 432 (V): H 8.028 8.028 8.212 -0.184 RESID 433 (S): HA 4.294 4.294 4.740 -0.446 RESID 433 (S): H 8.212 8.212 8.370 -0.158 RESID 434 (E): HA 3.918 3.918 4.518 -0.600 RESID 434 (E): H 8.569 8.569 8.713 -0.144 RESID 435 (W): HA 5.252 5.252 5.498 -0.246 RESID 435 (W): H 7.926 7.926 7.614 0.312 RESID 436 (T): HA 4.330 4.330 4.621 -0.291 RESID 436 (T): H 9.391 9.391 9.292 0.099 RESID 437 (E): HA 4.266 4.266 4.663 -0.397 RESID 437 (E): H 8.381 8.381 8.487 -0.106 RESID 438 (Y): HA 4.355 4.355 4.427 -0.072 RESID 438 (Y): H 8.308 8.308 7.879 0.429 RESID 439 (K): HA 5.261 5.261 5.490 -0.229 RESID 439 (K): H 8.003 8.003 8.418 -0.415 RESID 440 (T): HA 4.465 4.465 4.728 -0.263 RESID 440 (T): H 9.070 9.070 8.994 0.076 RESID 441 (A): HA 3.977 3.977 4.144 -0.167 RESID 441 (A): H 7.822 7.822 8.704 -0.882 RESID 442 (D): HA 4.474 4.474 4.539 -0.065 RESID 442 (D): H 7.911 7.911 7.925 -0.014 RESID 443 (G): H 7.820 7.820 8.057 -0.237 RESID 444 (K): HA 4.366 4.366 4.706 -0.340 RESID 444 (K): H 7.761 7.761 7.645 0.116 RESID 445 (T): HA 4.801 4.801 5.336 -0.535 RESID 445 (T): H 8.532 8.532 8.706 -0.174 RESID 446 (Y): HA 4.614 4.614 4.910 -0.296 RESID 446 (Y): H 8.546 8.546 8.625 -0.079 RESID 447 (Y): HA 4.836 4.836 4.711 0.125 RESID 447 (Y): H 8.823 8.823 9.140 -0.317 RESID 448 (Y): HA 5.225 5.225 5.029 0.196 RESID 448 (Y): H 9.238 9.238 8.964 0.274 RESID 449 (N): HA 4.180 4.180 3.834 0.346 RESID 449 (N): H 8.225 8.225 8.291 -0.066 RESID 450 (N): HA 4.014 4.014 4.430 -0.416 RESID 450 (N): H 8.495 8.495 8.130 0.365 RESID 451 (R): HA 4.102 4.102 4.200 -0.098 RESID 451 (R): H 8.353 8.353 7.663 0.690 RESID 452 (T): HA 3.843 3.843 4.353 -0.510 RESID 452 (T): H 7.881 7.881 7.872 0.009 RESID 453 (L): HA 3.571 3.571 3.371 0.200 RESID 453 (L): H 7.767 7.767 7.534 0.233 RESID 454 (E): HA 4.132 4.132 4.327 -0.195 RESID 454 (E): H 6.839 6.839 7.166 -0.327 RESID 455 (S): HA 5.562 5.562 5.377 0.185 RESID 455 (S): H 7.942 7.942 8.779 -0.837 RESID 457 (W): HA 4.793 4.793 4.923 -0.130 RESID 457 (W): H 8.721 8.721 8.566 0.155 RESID 458 (E): HA 4.304 4.304 4.468 -0.164 RESID 458 (E): H 7.601 7.601 8.430 -0.829 RESID 459 (K): HA 2.833 2.833 3.715 -0.882 RESID 459 (K): H 8.168 8.168 8.302 -0.134 RESID 460 (P): HA 3.815 3.815 4.236 -0.421 RESID 461 (Q): HA 3.651 3.651 3.940 -0.289 RESID 461 (Q): H 8.327 8.327 8.769 -0.442 RESID 462 (E): HA 3.941 3.941 4.155 -0.214 RESID 462 (E): H 8.711 8.711 8.721 -0.010 RESID 463 (L): HA 4.124 4.124 4.491 -0.367 RESID 463 (L): H 7.601 7.601 7.535 0.066 N HA C CA CB H RESID 430 (T): ----- -0.225 ----- ----- ----- -0.039 RESID 431 (A): ----- -0.590 ----- ----- ----- 0.251 RESID 432 (V): ----- -0.353 ----- ----- ----- -0.184 RESID 433 (S): ----- -0.446 ----- ----- ----- -0.158 RESID 434 (E): ----- -0.600 ----- ----- ----- -0.144 RESID 435 (W): ----- -0.246 ----- ----- ----- 0.312 RESID 436 (T): ----- -0.291 ----- ----- ----- 0.099 RESID 437 (E): ----- -0.397 ----- ----- ----- -0.106 RESID 438 (Y): ----- -0.072 ----- ----- ----- 0.429 RESID 439 (K): ----- -0.229 ----- ----- ----- -0.415 RESID 440 (T): ----- -0.263 ----- ----- ----- 0.076 RESID 441 (A): ----- -0.167 ----- ----- ----- -0.882 RESID 442 (D): ----- -0.065 ----- ----- ----- -0.014 RESID 443 (G): ----- ----- ----- ----- ----- -0.237 RESID 444 (K): ----- -0.340 ----- ----- ----- 0.116 RESID 445 (T): ----- -0.535 ----- ----- ----- -0.174 RESID 446 (Y): ----- -0.296 ----- ----- ----- -0.079 RESID 447 (Y): ----- 0.125 ----- ----- ----- -0.317 RESID 448 (Y): ----- 0.196 ----- ----- ----- 0.274 RESID 449 (N): ----- 0.346 ----- ----- ----- -0.066 RESID 450 (N): ----- -0.416 ----- ----- ----- 0.365 RESID 451 (R): ----- -0.098 ----- ----- ----- 0.690 RESID 452 (T): ----- -0.510 ----- ----- ----- 0.009 RESID 453 (L): ----- 0.200 ----- ----- ----- 0.233 RESID 454 (E): ----- -0.195 ----- ----- ----- -0.327 RESID 455 (S): ----- 0.185 ----- ----- ----- -0.837 RESID 457 (W): ----- -0.130 ----- ----- ----- 0.155 RESID 458 (E): ----- -0.164 ----- ----- ----- -0.829 RESID 459 (K): ----- -0.882 ----- ----- ----- -0.134 RESID 460 (P): ----- -0.421 ----- ----- ----- ----- RESID 461 (Q): ----- -0.289 ----- ----- ----- -0.442 RESID 462 (E): ----- -0.214 ----- ----- ----- -0.010 RESID 463 (L): ----- -0.367 ----- ----- ----- 0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 35 Average Difference: 0.218 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 33 Average Difference: 0.085 +/- 0.357 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.606 -0.455 RESID 429 (A): H 8.084 8.084 8.295 -0.211 RESID 430 (T): HA 4.104 4.104 3.880 0.224 RESID 430 (T): H 8.025 8.025 8.798 -0.773 RESID 431 (A): HA 4.150 4.150 4.628 -0.478 RESID 431 (A): H 8.168 8.168 7.256 0.912 RESID 432 (V): HA 3.896 3.896 3.774 0.122 RESID 432 (V): H 8.028 8.028 8.537 -0.509 RESID 433 (S): HA 4.294 4.294 4.163 0.131 RESID 433 (S): H 8.212 8.212 8.778 -0.566 RESID 434 (E): HA 3.918 3.918 4.412 -0.494 RESID 434 (E): H 8.569 8.569 8.841 -0.272 RESID 435 (W): HA 5.252 5.252 5.604 -0.352 RESID 435 (W): H 7.926 7.926 7.688 0.238 RESID 436 (T): HA 4.330 4.330 4.700 -0.370 RESID 436 (T): H 9.391 9.391 9.276 0.115 RESID 437 (E): HA 4.266 4.266 4.879 -0.613 RESID 437 (E): H 8.381 8.381 8.482 -0.101 RESID 438 (Y): HA 4.355 4.355 4.436 -0.081 RESID 438 (Y): H 8.308 8.308 8.061 0.247 RESID 439 (K): HA 5.261 5.261 5.505 -0.244 RESID 439 (K): H 8.003 8.003 8.403 -0.400 RESID 440 (T): HA 4.465 4.465 4.742 -0.277 RESID 440 (T): H 9.070 9.070 8.950 0.120 RESID 441 (A): HA 3.977 3.977 4.091 -0.114 RESID 441 (A): H 7.822 7.822 8.678 -0.856 RESID 442 (D): HA 4.474 4.474 4.545 -0.071 RESID 442 (D): H 7.911 7.911 7.937 -0.026 RESID 443 (G): H 7.820 7.820 7.923 -0.103 RESID 444 (K): HA 4.366 4.366 4.648 -0.282 RESID 444 (K): H 7.761 7.761 7.647 0.114 RESID 445 (T): HA 4.801 4.801 5.179 -0.378 RESID 445 (T): H 8.532 8.532 8.642 -0.110 RESID 446 (Y): HA 4.614 4.614 4.744 -0.130 RESID 446 (Y): H 8.546 8.546 8.885 -0.339 RESID 447 (Y): HA 4.836 4.836 4.720 0.116 RESID 447 (Y): H 8.823 8.823 9.063 -0.240 RESID 448 (Y): HA 5.225 5.225 4.955 0.270 RESID 448 (Y): H 9.238 9.238 9.188 0.050 RESID 449 (N): HA 4.180 4.180 3.883 0.297 RESID 449 (N): H 8.225 8.225 7.944 0.281 RESID 450 (N): HA 4.014 4.014 4.366 -0.352 RESID 450 (N): H 8.495 8.495 8.661 -0.166 RESID 451 (R): HA 4.102 4.102 4.190 -0.088 RESID 451 (R): H 8.353 8.353 8.314 0.039 RESID 452 (T): HA 3.843 3.843 4.304 -0.461 RESID 452 (T): H 7.881 7.881 8.361 -0.480 RESID 453 (L): HA 3.571 3.571 3.573 -0.002 RESID 453 (L): H 7.767 7.767 7.774 -0.007 RESID 454 (E): HA 4.132 4.132 4.291 -0.159 RESID 454 (E): H 6.839 6.839 7.210 -0.371 RESID 455 (S): HA 5.562 5.562 5.458 0.104 RESID 455 (S): H 7.942 7.942 8.594 -0.652 RESID 457 (W): HA 4.793 4.793 5.084 -0.291 RESID 457 (W): H 8.721 8.721 8.736 -0.015 RESID 458 (E): HA 4.304 4.304 4.647 -0.343 RESID 458 (E): H 7.601 7.601 8.585 -0.984 RESID 459 (K): HA 2.833 2.833 3.934 -1.101 RESID 459 (K): H 8.168 8.168 8.377 -0.209 RESID 460 (P): HA 3.815 3.815 4.389 -0.574 RESID 461 (Q): HA 3.651 3.651 4.045 -0.394 RESID 461 (Q): H 8.327 8.327 8.700 -0.373 RESID 462 (E): HA 3.941 3.941 4.296 -0.355 RESID 462 (E): H 8.711 8.711 8.339 0.372 RESID 463 (L): HA 4.124 4.124 4.487 -0.363 RESID 463 (L): H 7.601 7.601 7.199 0.402 N HA C CA CB H RESID 430 (T): ----- 0.224 ----- ----- ----- -0.773 RESID 431 (A): ----- -0.478 ----- ----- ----- 0.912 RESID 432 (V): ----- 0.122 ----- ----- ----- -0.509 RESID 433 (S): ----- 0.131 ----- ----- ----- -0.566 RESID 434 (E): ----- -0.494 ----- ----- ----- -0.272 RESID 435 (W): ----- -0.352 ----- ----- ----- 0.238 RESID 436 (T): ----- -0.370 ----- ----- ----- 0.115 RESID 437 (E): ----- -0.613 ----- ----- ----- -0.101 RESID 438 (Y): ----- -0.081 ----- ----- ----- 0.247 RESID 439 (K): ----- -0.244 ----- ----- ----- -0.400 RESID 440 (T): ----- -0.277 ----- ----- ----- 0.120 RESID 441 (A): ----- -0.114 ----- ----- ----- -0.856 RESID 442 (D): ----- -0.071 ----- ----- ----- -0.026 RESID 443 (G): ----- ----- ----- ----- ----- -0.103 RESID 444 (K): ----- -0.282 ----- ----- ----- 0.114 RESID 445 (T): ----- -0.378 ----- ----- ----- -0.110 RESID 446 (Y): ----- -0.130 ----- ----- ----- -0.339 RESID 447 (Y): ----- 0.116 ----- ----- ----- -0.240 RESID 448 (Y): ----- 0.270 ----- ----- ----- 0.050 RESID 449 (N): ----- 0.297 ----- ----- ----- 0.281 RESID 450 (N): ----- -0.352 ----- ----- ----- -0.166 RESID 451 (R): ----- -0.088 ----- ----- ----- 0.039 RESID 452 (T): ----- -0.461 ----- ----- ----- -0.480 RESID 453 (L): ----- -0.002 ----- ----- ----- -0.007 RESID 454 (E): ----- -0.159 ----- ----- ----- -0.371 RESID 455 (S): ----- 0.104 ----- ----- ----- -0.652 RESID 457 (W): ----- -0.291 ----- ----- ----- -0.015 RESID 458 (E): ----- -0.343 ----- ----- ----- -0.984 RESID 459 (K): ----- -1.101 ----- ----- ----- -0.209 RESID 460 (P): ----- -0.574 ----- ----- ----- ----- RESID 461 (Q): ----- -0.394 ----- ----- ----- -0.373 RESID 462 (E): ----- -0.355 ----- ----- ----- 0.372 RESID 463 (L): ----- -0.363 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 35 Average Difference: 0.211 +/- 0.303 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: 0.417 ppm Count: 33 Average Difference: 0.148 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.386 -0.235 RESID 429 (A): H 8.084 8.084 8.638 -0.554 RESID 430 (T): HA 4.104 4.104 4.438 -0.334 RESID 430 (T): H 8.025 8.025 8.315 -0.290 RESID 431 (A): HA 4.150 4.150 4.518 -0.368 RESID 431 (A): H 8.168 8.168 7.936 0.232 RESID 432 (V): HA 3.896 3.896 3.972 -0.076 RESID 432 (V): H 8.028 8.028 8.779 -0.751 RESID 433 (S): HA 4.294 4.294 4.531 -0.237 RESID 433 (S): H 8.212 8.212 8.051 0.161 RESID 434 (E): HA 3.918 3.918 4.285 -0.367 RESID 434 (E): H 8.569 8.569 7.701 0.868 RESID 435 (W): HA 5.252 5.252 5.829 -0.577 RESID 435 (W): H 7.926 7.926 7.607 0.319 RESID 436 (T): HA 4.330 4.330 4.588 -0.258 RESID 436 (T): H 9.391 9.391 9.071 0.320 RESID 437 (E): HA 4.266 4.266 4.647 -0.381 RESID 437 (E): H 8.381 8.381 8.339 0.042 RESID 438 (Y): HA 4.355 4.355 4.453 -0.098 RESID 438 (Y): H 8.308 8.308 7.870 0.438 RESID 439 (K): HA 5.261 5.261 5.529 -0.268 RESID 439 (K): H 8.003 8.003 8.471 -0.468 RESID 440 (T): HA 4.465 4.465 4.749 -0.284 RESID 440 (T): H 9.070 9.070 8.929 0.141 RESID 441 (A): HA 3.977 3.977 4.130 -0.153 RESID 441 (A): H 7.822 7.822 8.696 -0.874 RESID 442 (D): HA 4.474 4.474 4.519 -0.045 RESID 442 (D): H 7.911 7.911 8.013 -0.102 RESID 443 (G): H 7.820 7.820 8.137 -0.317 RESID 444 (K): HA 4.366 4.366 4.710 -0.344 RESID 444 (K): H 7.761 7.761 7.711 0.050 RESID 445 (T): HA 4.801 4.801 5.305 -0.504 RESID 445 (T): H 8.532 8.532 8.764 -0.232 RESID 446 (Y): HA 4.614 4.614 4.928 -0.314 RESID 446 (Y): H 8.546 8.546 8.499 0.047 RESID 447 (Y): HA 4.836 4.836 4.652 0.184 RESID 447 (Y): H 8.823 8.823 9.245 -0.422 RESID 448 (Y): HA 5.225 5.225 4.878 0.347 RESID 448 (Y): H 9.238 9.238 8.998 0.240 RESID 449 (N): HA 4.180 4.180 4.255 -0.075 RESID 449 (N): H 8.225 8.225 8.419 -0.194 RESID 450 (N): HA 4.014 4.014 4.568 -0.554 RESID 450 (N): H 8.495 8.495 9.084 -0.589 RESID 451 (R): HA 4.102 4.102 4.252 -0.150 RESID 451 (R): H 8.353 8.353 7.882 0.471 RESID 452 (T): HA 3.843 3.843 4.301 -0.458 RESID 452 (T): H 7.881 7.881 7.368 0.513 RESID 453 (L): HA 3.571 3.571 3.471 0.100 RESID 453 (L): H 7.767 7.767 7.570 0.197 RESID 454 (E): HA 4.132 4.132 4.342 -0.210 RESID 454 (E): H 6.839 6.839 7.078 -0.239 RESID 455 (S): HA 5.562 5.562 5.567 -0.005 RESID 455 (S): H 7.942 7.942 8.562 -0.620 RESID 457 (W): HA 4.793 4.793 5.075 -0.282 RESID 457 (W): H 8.721 8.721 8.754 -0.033 RESID 458 (E): HA 4.304 4.304 4.616 -0.312 RESID 458 (E): H 7.601 7.601 7.993 -0.392 RESID 459 (K): HA 2.833 2.833 3.651 -0.818 RESID 459 (K): H 8.168 8.168 8.373 -0.205 RESID 460 (P): HA 3.815 3.815 4.178 -0.363 RESID 461 (Q): HA 3.651 3.651 4.016 -0.365 RESID 461 (Q): H 8.327 8.327 8.720 -0.393 RESID 462 (E): HA 3.941 3.941 4.187 -0.246 RESID 462 (E): H 8.711 8.711 8.613 0.098 RESID 463 (L): HA 4.124 4.124 4.308 -0.184 RESID 463 (L): H 7.601 7.601 7.460 0.141 N HA C CA CB H RESID 430 (T): ----- -0.334 ----- ----- ----- -0.290 RESID 431 (A): ----- -0.368 ----- ----- ----- 0.232 RESID 432 (V): ----- -0.076 ----- ----- ----- -0.751 RESID 433 (S): ----- -0.237 ----- ----- ----- 0.161 RESID 434 (E): ----- -0.367 ----- ----- ----- 0.868 RESID 435 (W): ----- -0.577 ----- ----- ----- 0.319 RESID 436 (T): ----- -0.258 ----- ----- ----- 0.320 RESID 437 (E): ----- -0.381 ----- ----- ----- 0.042 RESID 438 (Y): ----- -0.098 ----- ----- ----- 0.438 RESID 439 (K): ----- -0.268 ----- ----- ----- -0.468 RESID 440 (T): ----- -0.284 ----- ----- ----- 0.141 RESID 441 (A): ----- -0.153 ----- ----- ----- -0.874 RESID 442 (D): ----- -0.045 ----- ----- ----- -0.102 RESID 443 (G): ----- ----- ----- ----- ----- -0.317 RESID 444 (K): ----- -0.344 ----- ----- ----- 0.050 RESID 445 (T): ----- -0.504 ----- ----- ----- -0.232 RESID 446 (Y): ----- -0.314 ----- ----- ----- 0.047 RESID 447 (Y): ----- 0.184 ----- ----- ----- -0.422 RESID 448 (Y): ----- 0.347 ----- ----- ----- 0.240 RESID 449 (N): ----- -0.075 ----- ----- ----- -0.194 RESID 450 (N): ----- -0.554 ----- ----- ----- -0.589 RESID 451 (R): ----- -0.150 ----- ----- ----- 0.471 RESID 452 (T): ----- -0.458 ----- ----- ----- 0.513 RESID 453 (L): ----- 0.100 ----- ----- ----- 0.197 RESID 454 (E): ----- -0.210 ----- ----- ----- -0.239 RESID 455 (S): ----- -0.005 ----- ----- ----- -0.620 RESID 457 (W): ----- -0.282 ----- ----- ----- -0.033 RESID 458 (E): ----- -0.312 ----- ----- ----- -0.392 RESID 459 (K): ----- -0.818 ----- ----- ----- -0.205 RESID 460 (P): ----- -0.363 ----- ----- ----- ----- RESID 461 (Q): ----- -0.365 ----- ----- ----- -0.393 RESID 462 (E): ----- -0.246 ----- ----- ----- 0.098 RESID 463 (L): ----- -0.184 ----- ----- ----- 0.141 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 35 Average Difference: 0.229 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 33 Average Difference: 0.073 +/- 0.401 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 5.334 -1.183 RESID 429 (A): H 8.084 8.084 8.625 -0.541 RESID 430 (T): HA 4.104 4.104 4.624 -0.520 RESID 430 (T): H 8.025 8.025 8.145 -0.120 RESID 431 (A): HA 4.150 4.150 4.675 -0.525 RESID 431 (A): H 8.168 8.168 9.134 -0.966 RESID 432 (V): HA 3.896 3.896 4.201 -0.305 RESID 432 (V): H 8.028 8.028 7.975 0.053 RESID 433 (S): HA 4.294 4.294 4.160 0.134 RESID 433 (S): H 8.212 8.212 8.646 -0.434 RESID 434 (E): HA 3.918 3.918 4.194 -0.276 RESID 434 (E): H 8.569 8.569 8.726 -0.157 RESID 435 (W): HA 5.252 5.252 5.754 -0.502 RESID 435 (W): H 7.926 7.926 7.552 0.374 RESID 436 (T): HA 4.330 4.330 4.642 -0.312 RESID 436 (T): H 9.391 9.391 9.164 0.227 RESID 437 (E): HA 4.266 4.266 4.748 -0.482 RESID 437 (E): H 8.381 8.381 8.452 -0.071 RESID 438 (Y): HA 4.355 4.355 4.425 -0.070 RESID 438 (Y): H 8.308 8.308 7.863 0.445 RESID 439 (K): HA 5.261 5.261 5.435 -0.174 RESID 439 (K): H 8.003 8.003 8.415 -0.412 RESID 440 (T): HA 4.465 4.465 4.731 -0.266 RESID 440 (T): H 9.070 9.070 9.007 0.063 RESID 441 (A): HA 3.977 3.977 4.145 -0.168 RESID 441 (A): H 7.822 7.822 8.701 -0.879 RESID 442 (D): HA 4.474 4.474 4.550 -0.076 RESID 442 (D): H 7.911 7.911 7.919 -0.008 RESID 443 (G): H 7.820 7.820 8.100 -0.280 RESID 444 (K): HA 4.366 4.366 4.683 -0.317 RESID 444 (K): H 7.761 7.761 7.635 0.126 RESID 445 (T): HA 4.801 4.801 5.211 -0.410 RESID 445 (T): H 8.532 8.532 8.627 -0.095 RESID 446 (Y): HA 4.614 4.614 4.783 -0.169 RESID 446 (Y): H 8.546 8.546 8.541 0.005 RESID 447 (Y): HA 4.836 4.836 4.741 0.095 RESID 447 (Y): H 8.823 8.823 9.142 -0.319 RESID 448 (Y): HA 5.225 5.225 4.833 0.392 RESID 448 (Y): H 9.238 9.238 8.544 0.694 RESID 449 (N): HA 4.180 4.180 4.068 0.112 RESID 449 (N): H 8.225 8.225 8.216 0.009 RESID 450 (N): HA 4.014 4.014 4.440 -0.426 RESID 450 (N): H 8.495 8.495 8.128 0.367 RESID 451 (R): HA 4.102 4.102 4.266 -0.164 RESID 451 (R): H 8.353 8.353 7.847 0.506 RESID 452 (T): HA 3.843 3.843 4.330 -0.487 RESID 452 (T): H 7.881 7.881 7.630 0.251 RESID 453 (L): HA 3.571 3.571 3.512 0.059 RESID 453 (L): H 7.767 7.767 7.504 0.263 RESID 454 (E): HA 4.132 4.132 4.464 -0.332 RESID 454 (E): H 6.839 6.839 7.140 -0.301 RESID 455 (S): HA 5.562 5.562 5.271 0.291 RESID 455 (S): H 7.942 7.942 8.665 -0.723 RESID 457 (W): HA 4.793 4.793 4.900 -0.107 RESID 457 (W): H 8.721 8.721 8.658 0.063 RESID 458 (E): HA 4.304 4.304 4.525 -0.221 RESID 458 (E): H 7.601 7.601 8.571 -0.970 RESID 459 (K): HA 2.833 2.833 3.324 -0.491 RESID 459 (K): H 8.168 8.168 8.278 -0.110 RESID 460 (P): HA 3.815 3.815 4.178 -0.363 RESID 461 (Q): HA 3.651 3.651 4.063 -0.412 RESID 461 (Q): H 8.327 8.327 8.701 -0.374 RESID 462 (E): HA 3.941 3.941 4.218 -0.277 RESID 462 (E): H 8.711 8.711 8.489 0.222 RESID 463 (L): HA 4.124 4.124 4.531 -0.407 RESID 463 (L): H 7.601 7.601 7.040 0.561 N HA C CA CB H RESID 430 (T): ----- -0.520 ----- ----- ----- -0.120 RESID 431 (A): ----- -0.525 ----- ----- ----- -0.966 RESID 432 (V): ----- -0.305 ----- ----- ----- 0.053 RESID 433 (S): ----- 0.134 ----- ----- ----- -0.434 RESID 434 (E): ----- -0.276 ----- ----- ----- -0.157 RESID 435 (W): ----- -0.502 ----- ----- ----- 0.374 RESID 436 (T): ----- -0.312 ----- ----- ----- 0.227 RESID 437 (E): ----- -0.482 ----- ----- ----- -0.071 RESID 438 (Y): ----- -0.070 ----- ----- ----- 0.445 RESID 439 (K): ----- -0.174 ----- ----- ----- -0.412 RESID 440 (T): ----- -0.266 ----- ----- ----- 0.063 RESID 441 (A): ----- -0.168 ----- ----- ----- -0.879 RESID 442 (D): ----- -0.076 ----- ----- ----- -0.008 RESID 443 (G): ----- ----- ----- ----- ----- -0.280 RESID 444 (K): ----- -0.317 ----- ----- ----- 0.126 RESID 445 (T): ----- -0.410 ----- ----- ----- -0.095 RESID 446 (Y): ----- -0.169 ----- ----- ----- 0.005 RESID 447 (Y): ----- 0.095 ----- ----- ----- -0.319 RESID 448 (Y): ----- 0.392 ----- ----- ----- 0.694 RESID 449 (N): ----- 0.112 ----- ----- ----- 0.009 RESID 450 (N): ----- -0.426 ----- ----- ----- 0.367 RESID 451 (R): ----- -0.164 ----- ----- ----- 0.506 RESID 452 (T): ----- -0.487 ----- ----- ----- 0.251 RESID 453 (L): ----- 0.059 ----- ----- ----- 0.263 RESID 454 (E): ----- -0.332 ----- ----- ----- -0.301 RESID 455 (S): ----- 0.291 ----- ----- ----- -0.723 RESID 457 (W): ----- -0.107 ----- ----- ----- 0.063 RESID 458 (E): ----- -0.221 ----- ----- ----- -0.970 RESID 459 (K): ----- -0.491 ----- ----- ----- -0.110 RESID 460 (P): ----- -0.363 ----- ----- ----- ----- RESID 461 (Q): ----- -0.412 ----- ----- ----- -0.374 RESID 462 (E): ----- -0.277 ----- ----- ----- 0.222 RESID 463 (L): ----- -0.407 ----- ----- ----- 0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 35 Average Difference: 0.230 +/- 0.305 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: 0.429 ppm Count: 33 Average Difference: 0.077 +/- 0.429 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.627 -0.476 RESID 429 (A): H 8.084 8.084 8.160 -0.076 RESID 430 (T): HA 4.104 4.104 4.204 -0.100 RESID 430 (T): H 8.025 8.025 8.524 -0.499 RESID 431 (A): HA 4.150 4.150 4.403 -0.253 RESID 431 (A): H 8.168 8.168 7.497 0.671 RESID 432 (V): HA 3.896 3.896 4.264 -0.368 RESID 432 (V): H 8.028 8.028 8.253 -0.225 RESID 433 (S): HA 4.294 4.294 4.471 -0.177 RESID 433 (S): H 8.212 8.212 8.028 0.184 RESID 434 (E): HA 3.918 3.918 4.544 -0.626 RESID 434 (E): H 8.569 8.569 8.782 -0.213 RESID 435 (W): HA 5.252 5.252 5.394 -0.142 RESID 435 (W): H 7.926 7.926 7.628 0.298 RESID 436 (T): HA 4.330 4.330 4.707 -0.377 RESID 436 (T): H 9.391 9.391 9.207 0.184 RESID 437 (E): HA 4.266 4.266 4.711 -0.445 RESID 437 (E): H 8.381 8.381 8.487 -0.106 RESID 438 (Y): HA 4.355 4.355 4.434 -0.079 RESID 438 (Y): H 8.308 8.308 7.989 0.319 RESID 439 (K): HA 5.261 5.261 5.610 -0.349 RESID 439 (K): H 8.003 8.003 8.441 -0.438 RESID 440 (T): HA 4.465 4.465 4.783 -0.318 RESID 440 (T): H 9.070 9.070 9.046 0.024 RESID 441 (A): HA 3.977 3.977 4.104 -0.127 RESID 441 (A): H 7.822 7.822 8.690 -0.868 RESID 442 (D): HA 4.474 4.474 4.519 -0.045 RESID 442 (D): H 7.911 7.911 7.922 -0.011 RESID 443 (G): H 7.820 7.820 8.093 -0.273 RESID 444 (K): HA 4.366 4.366 4.734 -0.368 RESID 444 (K): H 7.761 7.761 7.622 0.139 RESID 445 (T): HA 4.801 4.801 5.345 -0.544 RESID 445 (T): H 8.532 8.532 8.745 -0.213 RESID 446 (Y): HA 4.614 4.614 4.974 -0.360 RESID 446 (Y): H 8.546 8.546 8.670 -0.124 RESID 447 (Y): HA 4.836 4.836 4.740 0.096 RESID 447 (Y): H 8.823 8.823 9.254 -0.431 RESID 448 (Y): HA 5.225 5.225 5.120 0.105 RESID 448 (Y): H 9.238 9.238 9.316 -0.078 RESID 449 (N): HA 4.180 4.180 3.709 0.471 RESID 449 (N): H 8.225 8.225 8.311 -0.086 RESID 450 (N): HA 4.014 4.014 4.141 -0.127 RESID 450 (N): H 8.495 8.495 7.996 0.499 RESID 451 (R): HA 4.102 4.102 4.207 -0.105 RESID 451 (R): H 8.353 8.353 7.255 1.098 RESID 452 (T): HA 3.843 3.843 4.289 -0.446 RESID 452 (T): H 7.881 7.881 7.619 0.262 RESID 453 (L): HA 3.571 3.571 3.677 -0.106 RESID 453 (L): H 7.767 7.767 7.754 0.013 RESID 454 (E): HA 4.132 4.132 4.381 -0.249 RESID 454 (E): H 6.839 6.839 7.285 -0.446 RESID 455 (S): HA 5.562 5.562 5.109 0.453 RESID 455 (S): H 7.942 7.942 8.822 -0.880 RESID 457 (W): HA 4.793 4.793 5.022 -0.229 RESID 457 (W): H 8.721 8.721 8.586 0.135 RESID 458 (E): HA 4.304 4.304 4.455 -0.151 RESID 458 (E): H 7.601 7.601 8.279 -0.678 RESID 459 (K): HA 2.833 2.833 3.666 -0.833 RESID 459 (K): H 8.168 8.168 8.363 -0.195 RESID 460 (P): HA 3.815 3.815 4.163 -0.348 RESID 461 (Q): HA 3.651 3.651 3.887 -0.236 RESID 461 (Q): H 8.327 8.327 8.791 -0.464 RESID 462 (E): HA 3.941 3.941 4.177 -0.236 RESID 462 (E): H 8.711 8.711 8.186 0.525 RESID 463 (L): HA 4.124 4.124 4.397 -0.273 RESID 463 (L): H 7.601 7.601 7.368 0.233 N HA C CA CB H RESID 430 (T): ----- -0.100 ----- ----- ----- -0.499 RESID 431 (A): ----- -0.253 ----- ----- ----- 0.671 RESID 432 (V): ----- -0.368 ----- ----- ----- -0.225 RESID 433 (S): ----- -0.177 ----- ----- ----- 0.184 RESID 434 (E): ----- -0.626 ----- ----- ----- -0.213 RESID 435 (W): ----- -0.142 ----- ----- ----- 0.298 RESID 436 (T): ----- -0.377 ----- ----- ----- 0.184 RESID 437 (E): ----- -0.445 ----- ----- ----- -0.106 RESID 438 (Y): ----- -0.079 ----- ----- ----- 0.319 RESID 439 (K): ----- -0.349 ----- ----- ----- -0.438 RESID 440 (T): ----- -0.318 ----- ----- ----- 0.024 RESID 441 (A): ----- -0.127 ----- ----- ----- -0.868 RESID 442 (D): ----- -0.045 ----- ----- ----- -0.011 RESID 443 (G): ----- ----- ----- ----- ----- -0.273 RESID 444 (K): ----- -0.368 ----- ----- ----- 0.139 RESID 445 (T): ----- -0.544 ----- ----- ----- -0.213 RESID 446 (Y): ----- -0.360 ----- ----- ----- -0.124 RESID 447 (Y): ----- 0.096 ----- ----- ----- -0.431 RESID 448 (Y): ----- 0.105 ----- ----- ----- -0.078 RESID 449 (N): ----- 0.471 ----- ----- ----- -0.086 RESID 450 (N): ----- -0.127 ----- ----- ----- 0.499 RESID 451 (R): ----- -0.105 ----- ----- ----- 1.098 RESID 452 (T): ----- -0.446 ----- ----- ----- 0.262 RESID 453 (L): ----- -0.106 ----- ----- ----- 0.013 RESID 454 (E): ----- -0.249 ----- ----- ----- -0.446 RESID 455 (S): ----- 0.453 ----- ----- ----- -0.880 RESID 457 (W): ----- -0.229 ----- ----- ----- 0.135 RESID 458 (E): ----- -0.151 ----- ----- ----- -0.678 RESID 459 (K): ----- -0.833 ----- ----- ----- -0.195 RESID 460 (P): ----- -0.348 ----- ----- ----- ----- RESID 461 (Q): ----- -0.236 ----- ----- ----- -0.464 RESID 462 (E): ----- -0.236 ----- ----- ----- 0.525 RESID 463 (L): ----- -0.273 ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 35 Average Difference: 0.207 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 33 Average Difference: 0.052 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.669 -0.518 RESID 429 (A): H 8.084 8.084 8.290 -0.206 RESID 430 (T): HA 4.104 4.104 4.620 -0.516 RESID 430 (T): H 8.025 8.025 8.229 -0.204 RESID 431 (A): HA 4.150 4.150 4.576 -0.426 RESID 431 (A): H 8.168 8.168 7.591 0.577 RESID 432 (V): HA 3.896 3.896 4.354 -0.458 RESID 432 (V): H 8.028 8.028 8.393 -0.365 RESID 433 (S): HA 4.294 4.294 4.428 -0.134 RESID 433 (S): H 8.212 8.212 8.132 0.080 RESID 434 (E): HA 3.918 3.918 4.347 -0.429 RESID 434 (E): H 8.569 8.569 8.201 0.368 RESID 435 (W): HA 5.252 5.252 5.928 -0.676 RESID 435 (W): H 7.926 7.926 7.574 0.352 RESID 436 (T): HA 4.330 4.330 4.685 -0.355 RESID 436 (T): H 9.391 9.391 9.240 0.151 RESID 437 (E): HA 4.266 4.266 4.527 -0.261 RESID 437 (E): H 8.381 8.381 8.409 -0.028 RESID 438 (Y): HA 4.355 4.355 4.482 -0.127 RESID 438 (Y): H 8.308 8.308 7.988 0.320 RESID 439 (K): HA 5.261 5.261 5.580 -0.319 RESID 439 (K): H 8.003 8.003 8.468 -0.465 RESID 440 (T): HA 4.465 4.465 4.749 -0.284 RESID 440 (T): H 9.070 9.070 8.949 0.121 RESID 441 (A): HA 3.977 3.977 4.118 -0.141 RESID 441 (A): H 7.822 7.822 8.750 -0.928 RESID 442 (D): HA 4.474 4.474 4.560 -0.086 RESID 442 (D): H 7.911 7.911 8.271 -0.360 RESID 443 (G): H 7.820 7.820 8.005 -0.185 RESID 444 (K): HA 4.366 4.366 4.721 -0.355 RESID 444 (K): H 7.761 7.761 7.566 0.195 RESID 445 (T): HA 4.801 4.801 5.421 -0.620 RESID 445 (T): H 8.532 8.532 8.524 0.008 RESID 446 (Y): HA 4.614 4.614 4.990 -0.376 RESID 446 (Y): H 8.546 8.546 8.731 -0.185 RESID 447 (Y): HA 4.836 4.836 4.659 0.177 RESID 447 (Y): H 8.823 8.823 8.977 -0.154 RESID 448 (Y): HA 5.225 5.225 4.740 0.485 RESID 448 (Y): H 9.238 9.238 8.984 0.254 RESID 449 (N): HA 4.180 4.180 4.116 0.064 RESID 449 (N): H 8.225 8.225 8.243 -0.018 RESID 450 (N): HA 4.014 4.014 4.238 -0.224 RESID 450 (N): H 8.495 8.495 8.591 -0.096 RESID 451 (R): HA 4.102 4.102 4.063 0.039 RESID 451 (R): H 8.353 8.353 7.832 0.521 RESID 452 (T): HA 3.843 3.843 4.313 -0.470 RESID 452 (T): H 7.881 7.881 7.847 0.034 RESID 453 (L): HA 3.571 3.571 3.654 -0.083 RESID 453 (L): H 7.767 7.767 7.381 0.386 RESID 454 (E): HA 4.132 4.132 4.546 -0.414 RESID 454 (E): H 6.839 6.839 7.245 -0.406 RESID 455 (S): HA 5.562 5.562 5.575 -0.013 RESID 455 (S): H 7.942 7.942 8.699 -0.757 RESID 457 (W): HA 4.793 4.793 4.812 -0.019 RESID 457 (W): H 8.721 8.721 8.481 0.240 RESID 458 (E): HA 4.304 4.304 4.517 -0.213 RESID 458 (E): H 7.601 7.601 7.844 -0.243 RESID 459 (K): HA 2.833 2.833 3.696 -0.863 RESID 459 (K): H 8.168 8.168 8.308 -0.140 RESID 460 (P): HA 3.815 3.815 3.914 -0.099 RESID 461 (Q): HA 3.651 3.651 3.932 -0.281 RESID 461 (Q): H 8.327 8.327 8.793 -0.466 RESID 462 (E): HA 3.941 3.941 4.172 -0.231 RESID 462 (E): H 8.711 8.711 8.672 0.039 RESID 463 (L): HA 4.124 4.124 4.466 -0.342 RESID 463 (L): H 7.601 7.601 7.427 0.174 N HA C CA CB H RESID 430 (T): ----- -0.516 ----- ----- ----- -0.204 RESID 431 (A): ----- -0.426 ----- ----- ----- 0.577 RESID 432 (V): ----- -0.458 ----- ----- ----- -0.365 RESID 433 (S): ----- -0.134 ----- ----- ----- 0.080 RESID 434 (E): ----- -0.429 ----- ----- ----- 0.368 RESID 435 (W): ----- -0.676 ----- ----- ----- 0.352 RESID 436 (T): ----- -0.355 ----- ----- ----- 0.151 RESID 437 (E): ----- -0.261 ----- ----- ----- -0.028 RESID 438 (Y): ----- -0.127 ----- ----- ----- 0.320 RESID 439 (K): ----- -0.319 ----- ----- ----- -0.465 RESID 440 (T): ----- -0.284 ----- ----- ----- 0.121 RESID 441 (A): ----- -0.141 ----- ----- ----- -0.928 RESID 442 (D): ----- -0.086 ----- ----- ----- -0.360 RESID 443 (G): ----- ----- ----- ----- ----- -0.185 RESID 444 (K): ----- -0.355 ----- ----- ----- 0.195 RESID 445 (T): ----- -0.620 ----- ----- ----- 0.008 RESID 446 (Y): ----- -0.376 ----- ----- ----- -0.185 RESID 447 (Y): ----- 0.177 ----- ----- ----- -0.154 RESID 448 (Y): ----- 0.485 ----- ----- ----- 0.254 RESID 449 (N): ----- 0.064 ----- ----- ----- -0.018 RESID 450 (N): ----- -0.224 ----- ----- ----- -0.096 RESID 451 (R): ----- 0.039 ----- ----- ----- 0.521 RESID 452 (T): ----- -0.470 ----- ----- ----- 0.034 RESID 453 (L): ----- -0.083 ----- ----- ----- 0.386 RESID 454 (E): ----- -0.414 ----- ----- ----- -0.406 RESID 455 (S): ----- -0.013 ----- ----- ----- -0.757 RESID 457 (W): ----- -0.019 ----- ----- ----- 0.240 RESID 458 (E): ----- -0.213 ----- ----- ----- -0.243 RESID 459 (K): ----- -0.863 ----- ----- ----- -0.140 RESID 460 (P): ----- -0.099 ----- ----- ----- ----- RESID 461 (Q): ----- -0.281 ----- ----- ----- -0.466 RESID 462 (E): ----- -0.231 ----- ----- ----- 0.039 RESID 463 (L): ----- -0.342 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 35 Average Difference: 0.238 +/- 0.278 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: 0.344 ppm Count: 33 Average Difference: 0.042 +/- 0.347 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.732 -0.581 RESID 429 (A): H 8.084 8.084 9.187 -1.103 RESID 430 (T): HA 4.104 4.104 4.471 -0.367 RESID 430 (T): H 8.025 8.025 8.612 -0.587 RESID 431 (A): HA 4.150 4.150 3.933 0.217 RESID 431 (A): H 8.168 8.168 7.697 0.471 RESID 432 (V): HA 3.896 3.896 3.660 0.236 RESID 432 (V): H 8.028 8.028 8.272 -0.244 RESID 433 (S): HA 4.294 4.294 4.178 0.116 RESID 433 (S): H 8.212 8.212 9.432 -1.220 RESID 434 (E): HA 3.918 3.918 4.194 -0.276 RESID 434 (E): H 8.569 8.569 7.921 0.648 RESID 435 (W): HA 5.252 5.252 5.784 -0.532 RESID 435 (W): H 7.926 7.926 7.641 0.285 RESID 436 (T): HA 4.330 4.330 4.663 -0.333 RESID 436 (T): H 9.391 9.391 8.982 0.409 RESID 437 (E): HA 4.266 4.266 4.869 -0.603 RESID 437 (E): H 8.381 8.381 8.546 -0.165 RESID 438 (Y): HA 4.355 4.355 4.507 -0.152 RESID 438 (Y): H 8.308 8.308 7.730 0.578 RESID 439 (K): HA 5.261 5.261 5.504 -0.243 RESID 439 (K): H 8.003 8.003 8.450 -0.447 RESID 440 (T): HA 4.465 4.465 4.721 -0.256 RESID 440 (T): H 9.070 9.070 8.979 0.091 RESID 441 (A): HA 3.977 3.977 4.119 -0.142 RESID 441 (A): H 7.822 7.822 8.695 -0.873 RESID 442 (D): HA 4.474 4.474 4.531 -0.057 RESID 442 (D): H 7.911 7.911 7.950 -0.039 RESID 443 (G): H 7.820 7.820 8.076 -0.256 RESID 444 (K): HA 4.366 4.366 4.776 -0.410 RESID 444 (K): H 7.761 7.761 7.614 0.147 RESID 445 (T): HA 4.801 4.801 5.238 -0.437 RESID 445 (T): H 8.532 8.532 8.694 -0.162 RESID 446 (Y): HA 4.614 4.614 4.665 -0.051 RESID 446 (Y): H 8.546 8.546 8.496 0.050 RESID 447 (Y): HA 4.836 4.836 4.679 0.157 RESID 447 (Y): H 8.823 8.823 8.966 -0.143 RESID 448 (Y): HA 5.225 5.225 4.847 0.378 RESID 448 (Y): H 9.238 9.238 8.712 0.526 RESID 449 (N): HA 4.180 4.180 3.901 0.279 RESID 449 (N): H 8.225 8.225 8.212 0.013 RESID 450 (N): HA 4.014 4.014 4.602 -0.588 RESID 450 (N): H 8.495 8.495 8.170 0.325 RESID 451 (R): HA 4.102 4.102 4.289 -0.187 RESID 451 (R): H 8.353 8.353 7.598 0.755 RESID 452 (T): HA 3.843 3.843 4.340 -0.497 RESID 452 (T): H 7.881 7.881 7.827 0.054 RESID 453 (L): HA 3.571 3.571 3.525 0.046 RESID 453 (L): H 7.767 7.767 7.565 0.202 RESID 454 (E): HA 4.132 4.132 4.376 -0.244 RESID 454 (E): H 6.839 6.839 7.136 -0.297 RESID 455 (S): HA 5.562 5.562 5.017 0.545 RESID 455 (S): H 7.942 7.942 8.701 -0.759 RESID 457 (W): HA 4.793 4.793 4.988 -0.195 RESID 457 (W): H 8.721 8.721 8.890 -0.169 RESID 458 (E): HA 4.304 4.304 4.690 -0.386 RESID 458 (E): H 7.601 7.601 8.860 -1.259 RESID 459 (K): HA 2.833 2.833 3.902 -1.069 RESID 459 (K): H 8.168 8.168 8.475 -0.307 RESID 460 (P): HA 3.815 3.815 4.437 -0.622 RESID 461 (Q): HA 3.651 3.651 4.045 -0.394 RESID 461 (Q): H 8.327 8.327 8.669 -0.342 RESID 462 (E): HA 3.941 3.941 4.292 -0.351 RESID 462 (E): H 8.711 8.711 8.176 0.535 RESID 463 (L): HA 4.124 4.124 4.226 -0.102 RESID 463 (L): H 7.601 7.601 7.481 0.120 N HA C CA CB H RESID 430 (T): ----- -0.367 ----- ----- ----- -0.587 RESID 431 (A): ----- 0.217 ----- ----- ----- 0.471 RESID 432 (V): ----- 0.236 ----- ----- ----- -0.244 RESID 433 (S): ----- 0.116 ----- ----- ----- -1.220 RESID 434 (E): ----- -0.276 ----- ----- ----- 0.648 RESID 435 (W): ----- -0.532 ----- ----- ----- 0.285 RESID 436 (T): ----- -0.333 ----- ----- ----- 0.409 RESID 437 (E): ----- -0.603 ----- ----- ----- -0.165 RESID 438 (Y): ----- -0.152 ----- ----- ----- 0.578 RESID 439 (K): ----- -0.243 ----- ----- ----- -0.447 RESID 440 (T): ----- -0.256 ----- ----- ----- 0.091 RESID 441 (A): ----- -0.142 ----- ----- ----- -0.873 RESID 442 (D): ----- -0.057 ----- ----- ----- -0.039 RESID 443 (G): ----- ----- ----- ----- ----- -0.256 RESID 444 (K): ----- -0.410 ----- ----- ----- 0.147 RESID 445 (T): ----- -0.437 ----- ----- ----- -0.162 RESID 446 (Y): ----- -0.051 ----- ----- ----- 0.050 RESID 447 (Y): ----- 0.157 ----- ----- ----- -0.143 RESID 448 (Y): ----- 0.378 ----- ----- ----- 0.526 RESID 449 (N): ----- 0.279 ----- ----- ----- 0.013 RESID 450 (N): ----- -0.588 ----- ----- ----- 0.325 RESID 451 (R): ----- -0.187 ----- ----- ----- 0.755 RESID 452 (T): ----- -0.497 ----- ----- ----- 0.054 RESID 453 (L): ----- 0.046 ----- ----- ----- 0.202 RESID 454 (E): ----- -0.244 ----- ----- ----- -0.297 RESID 455 (S): ----- 0.545 ----- ----- ----- -0.759 RESID 457 (W): ----- -0.195 ----- ----- ----- -0.169 RESID 458 (E): ----- -0.386 ----- ----- ----- -1.259 RESID 459 (K): ----- -1.069 ----- ----- ----- -0.307 RESID 460 (P): ----- -0.622 ----- ----- ----- ----- RESID 461 (Q): ----- -0.394 ----- ----- ----- -0.342 RESID 462 (E): ----- -0.351 ----- ----- ----- 0.535 RESID 463 (L): ----- -0.102 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 35 Average Difference: 0.195 +/- 0.346 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: 0.530 ppm Count: 33 Average Difference: 0.096 +/- 0.529 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.107 0.044 RESID 429 (A): H 8.084 8.084 8.397 -0.313 RESID 430 (T): HA 4.104 4.104 4.610 -0.506 RESID 430 (T): H 8.025 8.025 8.466 -0.441 RESID 431 (A): HA 4.150 4.150 4.905 -0.755 RESID 431 (A): H 8.168 8.168 8.382 -0.214 RESID 432 (V): HA 3.896 3.896 4.322 -0.426 RESID 432 (V): H 8.028 8.028 8.211 -0.183 RESID 433 (S): HA 4.294 4.294 4.623 -0.329 RESID 433 (S): H 8.212 8.212 8.624 -0.412 RESID 434 (E): HA 3.918 3.918 4.324 -0.406 RESID 434 (E): H 8.569 8.569 8.774 -0.205 RESID 435 (W): HA 5.252 5.252 5.129 0.123 RESID 435 (W): H 7.926 7.926 7.704 0.222 RESID 436 (T): HA 4.330 4.330 4.627 -0.297 RESID 436 (T): H 9.391 9.391 9.102 0.289 RESID 437 (E): HA 4.266 4.266 4.718 -0.452 RESID 437 (E): H 8.381 8.381 8.561 -0.180 RESID 438 (Y): HA 4.355 4.355 4.500 -0.145 RESID 438 (Y): H 8.308 8.308 7.780 0.528 RESID 439 (K): HA 5.261 5.261 5.589 -0.328 RESID 439 (K): H 8.003 8.003 8.416 -0.413 RESID 440 (T): HA 4.465 4.465 4.708 -0.243 RESID 440 (T): H 9.070 9.070 9.061 0.009 RESID 441 (A): HA 3.977 3.977 4.127 -0.150 RESID 441 (A): H 7.822 7.822 8.668 -0.846 RESID 442 (D): HA 4.474 4.474 4.538 -0.064 RESID 442 (D): H 7.911 7.911 7.919 -0.008 RESID 443 (G): H 7.820 7.820 8.037 -0.217 RESID 444 (K): HA 4.366 4.366 4.852 -0.486 RESID 444 (K): H 7.761 7.761 7.744 0.017 RESID 445 (T): HA 4.801 4.801 5.397 -0.596 RESID 445 (T): H 8.532 8.532 8.816 -0.284 RESID 446 (Y): HA 4.614 4.614 4.981 -0.367 RESID 446 (Y): H 8.546 8.546 8.670 -0.124 RESID 447 (Y): HA 4.836 4.836 4.732 0.104 RESID 447 (Y): H 8.823 8.823 9.260 -0.437 RESID 448 (Y): HA 5.225 5.225 4.927 0.298 RESID 448 (Y): H 9.238 9.238 8.679 0.559 RESID 449 (N): HA 4.180 4.180 3.920 0.260 RESID 449 (N): H 8.225 8.225 8.294 -0.069 RESID 450 (N): HA 4.014 4.014 4.249 -0.235 RESID 450 (N): H 8.495 8.495 9.106 -0.611 RESID 451 (R): HA 4.102 4.102 4.188 -0.086 RESID 451 (R): H 8.353 8.353 7.617 0.736 RESID 452 (T): HA 3.843 3.843 4.287 -0.444 RESID 452 (T): H 7.881 7.881 7.326 0.555 RESID 453 (L): HA 3.571 3.571 3.759 -0.188 RESID 453 (L): H 7.767 7.767 7.545 0.222 RESID 454 (E): HA 4.132 4.132 4.637 -0.505 RESID 454 (E): H 6.839 6.839 7.275 -0.436 RESID 455 (S): HA 5.562 5.562 5.569 -0.007 RESID 455 (S): H 7.942 7.942 8.673 -0.731 RESID 457 (W): HA 4.793 4.793 5.122 -0.329 RESID 457 (W): H 8.721 8.721 8.718 0.003 RESID 458 (E): HA 4.304 4.304 4.599 -0.295 RESID 458 (E): H 7.601 7.601 7.900 -0.299 RESID 459 (K): HA 2.833 2.833 3.534 -0.701 RESID 459 (K): H 8.168 8.168 8.604 -0.436 RESID 460 (P): HA 3.815 3.815 4.176 -0.361 RESID 461 (Q): HA 3.651 3.651 3.845 -0.194 RESID 461 (Q): H 8.327 8.327 8.767 -0.440 RESID 462 (E): HA 3.941 3.941 4.283 -0.342 RESID 462 (E): H 8.711 8.711 8.466 0.245 RESID 463 (L): HA 4.124 4.124 4.415 -0.290 RESID 463 (L): H 7.601 7.601 7.521 0.080 N HA C CA CB H RESID 430 (T): ----- -0.506 ----- ----- ----- -0.441 RESID 431 (A): ----- -0.755 ----- ----- ----- -0.214 RESID 432 (V): ----- -0.426 ----- ----- ----- -0.183 RESID 433 (S): ----- -0.329 ----- ----- ----- -0.412 RESID 434 (E): ----- -0.406 ----- ----- ----- -0.205 RESID 435 (W): ----- 0.123 ----- ----- ----- 0.222 RESID 436 (T): ----- -0.297 ----- ----- ----- 0.289 RESID 437 (E): ----- -0.452 ----- ----- ----- -0.180 RESID 438 (Y): ----- -0.145 ----- ----- ----- 0.528 RESID 439 (K): ----- -0.328 ----- ----- ----- -0.413 RESID 440 (T): ----- -0.243 ----- ----- ----- 0.009 RESID 441 (A): ----- -0.150 ----- ----- ----- -0.846 RESID 442 (D): ----- -0.064 ----- ----- ----- -0.008 RESID 443 (G): ----- ----- ----- ----- ----- -0.217 RESID 444 (K): ----- -0.486 ----- ----- ----- 0.017 RESID 445 (T): ----- -0.596 ----- ----- ----- -0.284 RESID 446 (Y): ----- -0.367 ----- ----- ----- -0.124 RESID 447 (Y): ----- 0.104 ----- ----- ----- -0.437 RESID 448 (Y): ----- 0.298 ----- ----- ----- 0.559 RESID 449 (N): ----- 0.260 ----- ----- ----- -0.069 RESID 450 (N): ----- -0.235 ----- ----- ----- -0.611 RESID 451 (R): ----- -0.086 ----- ----- ----- 0.736 RESID 452 (T): ----- -0.444 ----- ----- ----- 0.555 RESID 453 (L): ----- -0.188 ----- ----- ----- 0.222 RESID 454 (E): ----- -0.505 ----- ----- ----- -0.436 RESID 455 (S): ----- -0.007 ----- ----- ----- -0.731 RESID 457 (W): ----- -0.329 ----- ----- ----- 0.003 RESID 458 (E): ----- -0.295 ----- ----- ----- -0.299 RESID 459 (K): ----- -0.701 ----- ----- ----- -0.436 RESID 460 (P): ----- -0.361 ----- ----- ----- ----- RESID 461 (Q): ----- -0.194 ----- ----- ----- -0.440 RESID 462 (E): ----- -0.342 ----- ----- ----- 0.245 RESID 463 (L): ----- -0.290 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 35 Average Difference: 0.240 +/- 0.270 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: 0.393 ppm Count: 33 Average Difference: 0.116 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.600 -0.449 RESID 429 (A): H 8.084 8.084 8.394 -0.310 RESID 430 (T): HA 4.104 4.104 4.430 -0.326 RESID 430 (T): H 8.025 8.025 7.822 0.203 RESID 431 (A): HA 4.150 4.150 4.228 -0.078 RESID 431 (A): H 8.168 8.168 8.645 -0.477 RESID 432 (V): HA 3.896 3.896 4.188 -0.292 RESID 432 (V): H 8.028 8.028 7.911 0.117 RESID 433 (S): HA 4.294 4.294 4.250 0.044 RESID 433 (S): H 8.212 8.212 8.923 -0.711 RESID 434 (E): HA 3.918 3.918 4.516 -0.598 RESID 434 (E): H 8.569 8.569 8.790 -0.221 RESID 435 (W): HA 5.252 5.252 5.821 -0.569 RESID 435 (W): H 7.926 7.926 7.901 0.025 RESID 436 (T): HA 4.330 4.330 4.650 -0.320 RESID 436 (T): H 9.391 9.391 9.205 0.186 RESID 437 (E): HA 4.266 4.266 4.729 -0.463 RESID 437 (E): H 8.381 8.381 8.419 -0.038 RESID 438 (Y): HA 4.355 4.355 4.420 -0.065 RESID 438 (Y): H 8.308 8.308 7.971 0.337 RESID 439 (K): HA 5.261 5.261 5.454 -0.193 RESID 439 (K): H 8.003 8.003 8.388 -0.385 RESID 440 (T): HA 4.465 4.465 4.735 -0.270 RESID 440 (T): H 9.070 9.070 9.007 0.063 RESID 441 (A): HA 3.977 3.977 4.107 -0.130 RESID 441 (A): H 7.822 7.822 8.678 -0.856 RESID 442 (D): HA 4.474 4.474 4.559 -0.085 RESID 442 (D): H 7.911 7.911 7.740 0.171 RESID 443 (G): H 7.820 7.820 8.293 -0.473 RESID 444 (K): HA 4.366 4.366 4.707 -0.341 RESID 444 (K): H 7.761 7.761 7.608 0.153 RESID 445 (T): HA 4.801 4.801 5.357 -0.556 RESID 445 (T): H 8.532 8.532 8.822 -0.290 RESID 446 (Y): HA 4.614 4.614 4.952 -0.338 RESID 446 (Y): H 8.546 8.546 8.674 -0.128 RESID 447 (Y): HA 4.836 4.836 4.700 0.136 RESID 447 (Y): H 8.823 8.823 9.151 -0.328 RESID 448 (Y): HA 5.225 5.225 4.652 0.573 RESID 448 (Y): H 9.238 9.238 8.849 0.389 RESID 449 (N): HA 4.180 4.180 3.911 0.269 RESID 449 (N): H 8.225 8.225 8.093 0.132 RESID 450 (N): HA 4.014 4.014 4.629 -0.615 RESID 450 (N): H 8.495 8.495 8.624 -0.129 RESID 451 (R): HA 4.102 4.102 4.336 -0.234 RESID 451 (R): H 8.353 8.353 7.682 0.671 RESID 452 (T): HA 3.843 3.843 4.301 -0.458 RESID 452 (T): H 7.881 7.881 7.781 0.100 RESID 453 (L): HA 3.571 3.571 3.574 -0.003 RESID 453 (L): H 7.767 7.767 7.579 0.188 RESID 454 (E): HA 4.132 4.132 4.436 -0.304 RESID 454 (E): H 6.839 6.839 7.188 -0.349 RESID 455 (S): HA 5.562 5.562 5.226 0.336 RESID 455 (S): H 7.942 7.942 8.634 -0.692 RESID 457 (W): HA 4.793 4.793 4.917 -0.124 RESID 457 (W): H 8.721 8.721 8.747 -0.026 RESID 458 (E): HA 4.304 4.304 4.551 -0.247 RESID 458 (E): H 7.601 7.601 8.336 -0.735 RESID 459 (K): HA 2.833 2.833 3.652 -0.819 RESID 459 (K): H 8.168 8.168 8.285 -0.117 RESID 460 (P): HA 3.815 3.815 4.290 -0.475 RESID 461 (Q): HA 3.651 3.651 3.935 -0.284 RESID 461 (Q): H 8.327 8.327 8.779 -0.452 RESID 462 (E): HA 3.941 3.941 4.195 -0.254 RESID 462 (E): H 8.711 8.711 8.560 0.151 RESID 463 (L): HA 4.124 4.124 4.449 -0.325 RESID 463 (L): H 7.601 7.601 7.578 0.023 N HA C CA CB H RESID 430 (T): ----- -0.326 ----- ----- ----- 0.203 RESID 431 (A): ----- -0.078 ----- ----- ----- -0.477 RESID 432 (V): ----- -0.292 ----- ----- ----- 0.117 RESID 433 (S): ----- 0.044 ----- ----- ----- -0.711 RESID 434 (E): ----- -0.598 ----- ----- ----- -0.221 RESID 435 (W): ----- -0.569 ----- ----- ----- 0.025 RESID 436 (T): ----- -0.320 ----- ----- ----- 0.186 RESID 437 (E): ----- -0.463 ----- ----- ----- -0.038 RESID 438 (Y): ----- -0.065 ----- ----- ----- 0.337 RESID 439 (K): ----- -0.193 ----- ----- ----- -0.385 RESID 440 (T): ----- -0.270 ----- ----- ----- 0.063 RESID 441 (A): ----- -0.130 ----- ----- ----- -0.856 RESID 442 (D): ----- -0.085 ----- ----- ----- 0.171 RESID 443 (G): ----- ----- ----- ----- ----- -0.473 RESID 444 (K): ----- -0.341 ----- ----- ----- 0.153 RESID 445 (T): ----- -0.556 ----- ----- ----- -0.290 RESID 446 (Y): ----- -0.338 ----- ----- ----- -0.128 RESID 447 (Y): ----- 0.136 ----- ----- ----- -0.328 RESID 448 (Y): ----- 0.573 ----- ----- ----- 0.389 RESID 449 (N): ----- 0.269 ----- ----- ----- 0.132 RESID 450 (N): ----- -0.615 ----- ----- ----- -0.129 RESID 451 (R): ----- -0.234 ----- ----- ----- 0.671 RESID 452 (T): ----- -0.458 ----- ----- ----- 0.100 RESID 453 (L): ----- -0.003 ----- ----- ----- 0.188 RESID 454 (E): ----- -0.304 ----- ----- ----- -0.349 RESID 455 (S): ----- 0.336 ----- ----- ----- -0.692 RESID 457 (W): ----- -0.124 ----- ----- ----- -0.026 RESID 458 (E): ----- -0.247 ----- ----- ----- -0.735 RESID 459 (K): ----- -0.819 ----- ----- ----- -0.117 RESID 460 (P): ----- -0.475 ----- ----- ----- ----- RESID 461 (Q): ----- -0.284 ----- ----- ----- -0.452 RESID 462 (E): ----- -0.254 ----- ----- ----- 0.151 RESID 463 (L): ----- -0.325 ----- ----- ----- 0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 35 Average Difference: 0.216 +/- 0.304 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: 0.370 ppm Count: 33 Average Difference: 0.115 +/- 0.357 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.455 -0.304 RESID 429 (A): H 8.084 8.084 8.409 -0.325 RESID 430 (T): HA 4.104 4.104 4.376 -0.272 RESID 430 (T): H 8.025 8.025 8.046 -0.021 RESID 431 (A): HA 4.150 4.150 4.429 -0.279 RESID 431 (A): H 8.168 8.168 7.707 0.461 RESID 432 (V): HA 3.896 3.896 4.180 -0.284 RESID 432 (V): H 8.028 8.028 8.278 -0.250 RESID 433 (S): HA 4.294 4.294 4.728 -0.434 RESID 433 (S): H 8.212 8.212 8.312 -0.100 RESID 434 (E): HA 3.918 3.918 4.402 -0.484 RESID 434 (E): H 8.569 8.569 8.925 -0.356 RESID 435 (W): HA 5.252 5.252 5.942 -0.690 RESID 435 (W): H 7.926 7.926 7.618 0.308 RESID 436 (T): HA 4.330 4.330 4.772 -0.442 RESID 436 (T): H 9.391 9.391 9.122 0.269 RESID 437 (E): HA 4.266 4.266 4.871 -0.605 RESID 437 (E): H 8.381 8.381 8.555 -0.174 RESID 438 (Y): HA 4.355 4.355 4.461 -0.106 RESID 438 (Y): H 8.308 8.308 8.002 0.306 RESID 439 (K): HA 5.261 5.261 5.441 -0.180 RESID 439 (K): H 8.003 8.003 8.393 -0.390 RESID 440 (T): HA 4.465 4.465 4.747 -0.282 RESID 440 (T): H 9.070 9.070 8.932 0.138 RESID 441 (A): HA 3.977 3.977 4.064 -0.087 RESID 441 (A): H 7.822 7.822 8.675 -0.853 RESID 442 (D): HA 4.474 4.474 4.529 -0.055 RESID 442 (D): H 7.911 7.911 7.735 0.176 RESID 443 (G): H 7.820 7.820 8.195 -0.375 RESID 444 (K): HA 4.366 4.366 4.697 -0.331 RESID 444 (K): H 7.761 7.761 7.581 0.180 RESID 445 (T): HA 4.801 4.801 5.226 -0.425 RESID 445 (T): H 8.532 8.532 8.692 -0.160 RESID 446 (Y): HA 4.614 4.614 4.883 -0.269 RESID 446 (Y): H 8.546 8.546 8.656 -0.110 RESID 447 (Y): HA 4.836 4.836 4.750 0.086 RESID 447 (Y): H 8.823 8.823 9.087 -0.264 RESID 448 (Y): HA 5.225 5.225 4.857 0.368 RESID 448 (Y): H 9.238 9.238 9.266 -0.028 RESID 449 (N): HA 4.180 4.180 4.099 0.081 RESID 449 (N): H 8.225 8.225 8.261 -0.036 RESID 450 (N): HA 4.014 4.014 4.608 -0.594 RESID 450 (N): H 8.495 8.495 8.873 -0.378 RESID 451 (R): HA 4.102 4.102 4.244 -0.142 RESID 451 (R): H 8.353 8.353 7.544 0.809 RESID 452 (T): HA 3.843 3.843 4.327 -0.484 RESID 452 (T): H 7.881 7.881 7.901 -0.020 RESID 453 (L): HA 3.571 3.571 3.436 0.135 RESID 453 (L): H 7.767 7.767 7.540 0.227 RESID 454 (E): HA 4.132 4.132 4.389 -0.257 RESID 454 (E): H 6.839 6.839 7.127 -0.288 RESID 455 (S): HA 5.562 5.562 5.307 0.255 RESID 455 (S): H 7.942 7.942 8.670 -0.728 RESID 457 (W): HA 4.793 4.793 4.968 -0.175 RESID 457 (W): H 8.721 8.721 8.549 0.172 RESID 458 (E): HA 4.304 4.304 4.792 -0.488 RESID 458 (E): H 7.601 7.601 8.716 -1.115 RESID 459 (K): HA 2.833 2.833 3.939 -1.106 RESID 459 (K): H 8.168 8.168 8.482 -0.314 RESID 460 (P): HA 3.815 3.815 4.379 -0.564 RESID 461 (Q): HA 3.651 3.651 4.027 -0.376 RESID 461 (Q): H 8.327 8.327 8.558 -0.231 RESID 462 (E): HA 3.941 3.941 4.089 -0.148 RESID 462 (E): H 8.711 8.711 8.105 0.606 RESID 463 (L): HA 4.124 4.124 4.409 -0.285 RESID 463 (L): H 7.601 7.601 7.421 0.180 N HA C CA CB H RESID 430 (T): ----- -0.272 ----- ----- ----- -0.021 RESID 431 (A): ----- -0.279 ----- ----- ----- 0.461 RESID 432 (V): ----- -0.284 ----- ----- ----- -0.250 RESID 433 (S): ----- -0.434 ----- ----- ----- -0.100 RESID 434 (E): ----- -0.484 ----- ----- ----- -0.356 RESID 435 (W): ----- -0.690 ----- ----- ----- 0.308 RESID 436 (T): ----- -0.442 ----- ----- ----- 0.269 RESID 437 (E): ----- -0.605 ----- ----- ----- -0.174 RESID 438 (Y): ----- -0.106 ----- ----- ----- 0.306 RESID 439 (K): ----- -0.180 ----- ----- ----- -0.390 RESID 440 (T): ----- -0.282 ----- ----- ----- 0.138 RESID 441 (A): ----- -0.087 ----- ----- ----- -0.853 RESID 442 (D): ----- -0.055 ----- ----- ----- 0.176 RESID 443 (G): ----- ----- ----- ----- ----- -0.375 RESID 444 (K): ----- -0.331 ----- ----- ----- 0.180 RESID 445 (T): ----- -0.425 ----- ----- ----- -0.160 RESID 446 (Y): ----- -0.269 ----- ----- ----- -0.110 RESID 447 (Y): ----- 0.086 ----- ----- ----- -0.264 RESID 448 (Y): ----- 0.368 ----- ----- ----- -0.028 RESID 449 (N): ----- 0.081 ----- ----- ----- -0.036 RESID 450 (N): ----- -0.594 ----- ----- ----- -0.378 RESID 451 (R): ----- -0.142 ----- ----- ----- 0.809 RESID 452 (T): ----- -0.484 ----- ----- ----- -0.020 RESID 453 (L): ----- 0.135 ----- ----- ----- 0.227 RESID 454 (E): ----- -0.257 ----- ----- ----- -0.288 RESID 455 (S): ----- 0.255 ----- ----- ----- -0.728 RESID 457 (W): ----- -0.175 ----- ----- ----- 0.172 RESID 458 (E): ----- -0.488 ----- ----- ----- -1.115 RESID 459 (K): ----- -1.106 ----- ----- ----- -0.314 RESID 460 (P): ----- -0.564 ----- ----- ----- ----- RESID 461 (Q): ----- -0.376 ----- ----- ----- -0.231 RESID 462 (E): ----- -0.148 ----- ----- ----- 0.606 RESID 463 (L): ----- -0.285 ----- ----- ----- 0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 35 Average Difference: 0.254 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 33 Average Difference: 0.081 +/- 0.399 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.212 -0.061 RESID 429 (A): H 8.084 8.084 8.710 -0.626 RESID 430 (T): HA 4.104 4.104 4.267 -0.163 RESID 430 (T): H 8.025 8.025 8.043 -0.018 RESID 431 (A): HA 4.150 4.150 4.589 -0.439 RESID 431 (A): H 8.168 8.168 7.550 0.618 RESID 432 (V): HA 3.896 3.896 3.942 -0.046 RESID 432 (V): H 8.028 8.028 8.614 -0.586 RESID 433 (S): HA 4.294 4.294 4.424 -0.130 RESID 433 (S): H 8.212 8.212 8.083 0.129 RESID 434 (E): HA 3.918 3.918 4.213 -0.295 RESID 434 (E): H 8.569 8.569 8.399 0.170 RESID 435 (W): HA 5.252 5.252 5.742 -0.490 RESID 435 (W): H 7.926 7.926 7.597 0.329 RESID 436 (T): HA 4.330 4.330 4.535 -0.205 RESID 436 (T): H 9.391 9.391 9.188 0.203 RESID 437 (E): HA 4.266 4.266 4.699 -0.433 RESID 437 (E): H 8.381 8.381 8.478 -0.097 RESID 438 (Y): HA 4.355 4.355 4.514 -0.159 RESID 438 (Y): H 8.308 8.308 7.698 0.610 RESID 439 (K): HA 5.261 5.261 5.375 -0.114 RESID 439 (K): H 8.003 8.003 8.499 -0.496 RESID 440 (T): HA 4.465 4.465 4.774 -0.309 RESID 440 (T): H 9.070 9.070 8.983 0.087 RESID 441 (A): HA 3.977 3.977 4.039 -0.062 RESID 441 (A): H 7.822 7.822 8.811 -0.989 RESID 442 (D): HA 4.474 4.474 4.554 -0.080 RESID 442 (D): H 7.911 7.911 7.883 0.028 RESID 443 (G): H 7.820 7.820 8.113 -0.293 RESID 444 (K): HA 4.366 4.366 4.688 -0.322 RESID 444 (K): H 7.761 7.761 7.586 0.175 RESID 445 (T): HA 4.801 4.801 5.282 -0.481 RESID 445 (T): H 8.532 8.532 8.594 -0.062 RESID 446 (Y): HA 4.614 4.614 4.715 -0.101 RESID 446 (Y): H 8.546 8.546 8.674 -0.128 RESID 447 (Y): HA 4.836 4.836 4.705 0.131 RESID 447 (Y): H 8.823 8.823 9.065 -0.242 RESID 448 (Y): HA 5.225 5.225 4.947 0.278 RESID 448 (Y): H 9.238 9.238 8.349 0.889 RESID 449 (N): HA 4.180 4.180 4.090 0.090 RESID 449 (N): H 8.225 8.225 8.259 -0.034 RESID 450 (N): HA 4.014 4.014 4.528 -0.514 RESID 450 (N): H 8.495 8.495 8.742 -0.247 RESID 451 (R): HA 4.102 4.102 4.409 -0.307 RESID 451 (R): H 8.353 8.353 8.023 0.330 RESID 452 (T): HA 3.843 3.843 4.335 -0.492 RESID 452 (T): H 7.881 7.881 7.620 0.261 RESID 453 (L): HA 3.571 3.571 3.442 0.129 RESID 453 (L): H 7.767 7.767 7.622 0.145 RESID 454 (E): HA 4.132 4.132 4.331 -0.199 RESID 454 (E): H 6.839 6.839 7.090 -0.251 RESID 455 (S): HA 5.562 5.562 5.620 -0.058 RESID 455 (S): H 7.942 7.942 8.644 -0.702 RESID 457 (W): HA 4.793 4.793 4.955 -0.162 RESID 457 (W): H 8.721 8.721 8.723 -0.002 RESID 458 (E): HA 4.304 4.304 4.640 -0.336 RESID 458 (E): H 7.601 7.601 8.606 -1.005 RESID 459 (K): HA 2.833 2.833 3.819 -0.986 RESID 459 (K): H 8.168 8.168 8.374 -0.206 RESID 460 (P): HA 3.815 3.815 4.325 -0.510 RESID 461 (Q): HA 3.651 3.651 3.978 -0.327 RESID 461 (Q): H 8.327 8.327 8.772 -0.445 RESID 462 (E): HA 3.941 3.941 4.136 -0.195 RESID 462 (E): H 8.711 8.711 8.559 0.152 RESID 463 (L): HA 4.124 4.124 4.479 -0.355 RESID 463 (L): H 7.601 7.601 7.757 -0.156 N HA C CA CB H RESID 430 (T): ----- -0.163 ----- ----- ----- -0.018 RESID 431 (A): ----- -0.439 ----- ----- ----- 0.618 RESID 432 (V): ----- -0.046 ----- ----- ----- -0.586 RESID 433 (S): ----- -0.130 ----- ----- ----- 0.129 RESID 434 (E): ----- -0.295 ----- ----- ----- 0.170 RESID 435 (W): ----- -0.490 ----- ----- ----- 0.329 RESID 436 (T): ----- -0.205 ----- ----- ----- 0.203 RESID 437 (E): ----- -0.433 ----- ----- ----- -0.097 RESID 438 (Y): ----- -0.159 ----- ----- ----- 0.610 RESID 439 (K): ----- -0.114 ----- ----- ----- -0.496 RESID 440 (T): ----- -0.309 ----- ----- ----- 0.087 RESID 441 (A): ----- -0.062 ----- ----- ----- -0.989 RESID 442 (D): ----- -0.080 ----- ----- ----- 0.028 RESID 443 (G): ----- ----- ----- ----- ----- -0.293 RESID 444 (K): ----- -0.322 ----- ----- ----- 0.175 RESID 445 (T): ----- -0.481 ----- ----- ----- -0.062 RESID 446 (Y): ----- -0.101 ----- ----- ----- -0.128 RESID 447 (Y): ----- 0.131 ----- ----- ----- -0.242 RESID 448 (Y): ----- 0.278 ----- ----- ----- 0.889 RESID 449 (N): ----- 0.090 ----- ----- ----- -0.034 RESID 450 (N): ----- -0.514 ----- ----- ----- -0.247 RESID 451 (R): ----- -0.307 ----- ----- ----- 0.330 RESID 452 (T): ----- -0.492 ----- ----- ----- 0.261 RESID 453 (L): ----- 0.129 ----- ----- ----- 0.145 RESID 454 (E): ----- -0.199 ----- ----- ----- -0.251 RESID 455 (S): ----- -0.058 ----- ----- ----- -0.702 RESID 457 (W): ----- -0.162 ----- ----- ----- -0.002 RESID 458 (E): ----- -0.336 ----- ----- ----- -1.005 RESID 459 (K): ----- -0.986 ----- ----- ----- -0.206 RESID 460 (P): ----- -0.510 ----- ----- ----- ----- RESID 461 (Q): ----- -0.327 ----- ----- ----- -0.445 RESID 462 (E): ----- -0.195 ----- ----- ----- 0.152 RESID 463 (L): ----- -0.355 ----- ----- ----- -0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 35 Average Difference: 0.211 +/- 0.263 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: 0.427 ppm Count: 33 Average Difference: 0.075 +/- 0.427 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.359 -0.208 RESID 429 (A): H 8.084 8.084 8.215 -0.131 RESID 430 (T): HA 4.104 4.104 4.406 -0.302 RESID 430 (T): H 8.025 8.025 7.513 0.512 RESID 431 (A): HA 4.150 4.150 4.828 -0.678 RESID 431 (A): H 8.168 8.168 8.823 -0.655 RESID 432 (V): HA 3.896 3.896 3.896 -0.000 RESID 432 (V): H 8.028 8.028 8.756 -0.728 RESID 433 (S): HA 4.294 4.294 4.447 -0.153 RESID 433 (S): H 8.212 8.212 8.214 -0.002 RESID 434 (E): HA 3.918 3.918 4.443 -0.525 RESID 434 (E): H 8.569 8.569 7.693 0.876 RESID 435 (W): HA 5.252 5.252 6.008 -0.756 RESID 435 (W): H 7.926 7.926 7.596 0.330 RESID 436 (T): HA 4.330 4.330 4.621 -0.291 RESID 436 (T): H 9.391 9.391 8.887 0.504 RESID 437 (E): HA 4.266 4.266 4.898 -0.632 RESID 437 (E): H 8.381 8.381 8.335 0.046 RESID 438 (Y): HA 4.355 4.355 4.450 -0.095 RESID 438 (Y): H 8.308 8.308 7.866 0.442 RESID 439 (K): HA 5.261 5.261 5.474 -0.213 RESID 439 (K): H 8.003 8.003 8.392 -0.389 RESID 440 (T): HA 4.465 4.465 4.776 -0.311 RESID 440 (T): H 9.070 9.070 8.979 0.091 RESID 441 (A): HA 3.977 3.977 4.137 -0.160 RESID 441 (A): H 7.822 7.822 8.790 -0.968 RESID 442 (D): HA 4.474 4.474 4.521 -0.047 RESID 442 (D): H 7.911 7.911 7.912 -0.001 RESID 443 (G): H 7.820 7.820 8.106 -0.286 RESID 444 (K): HA 4.366 4.366 4.703 -0.337 RESID 444 (K): H 7.761 7.761 7.641 0.120 RESID 445 (T): HA 4.801 4.801 5.202 -0.401 RESID 445 (T): H 8.532 8.532 8.772 -0.240 RESID 446 (Y): HA 4.614 4.614 4.830 -0.216 RESID 446 (Y): H 8.546 8.546 8.407 0.139 RESID 447 (Y): HA 4.836 4.836 4.673 0.163 RESID 447 (Y): H 8.823 8.823 8.848 -0.025 RESID 448 (Y): HA 5.225 5.225 4.700 0.525 RESID 448 (Y): H 9.238 9.238 8.836 0.402 RESID 449 (N): HA 4.180 4.180 4.167 0.013 RESID 449 (N): H 8.225 8.225 8.238 -0.013 RESID 450 (N): HA 4.014 4.014 4.739 -0.725 RESID 450 (N): H 8.495 8.495 8.927 -0.432 RESID 451 (R): HA 4.102 4.102 4.187 -0.085 RESID 451 (R): H 8.353 8.353 7.589 0.764 RESID 452 (T): HA 3.843 3.843 4.330 -0.487 RESID 452 (T): H 7.881 7.881 7.583 0.298 RESID 453 (L): HA 3.571 3.571 3.656 -0.085 RESID 453 (L): H 7.767 7.767 7.543 0.224 RESID 454 (E): HA 4.132 4.132 4.357 -0.225 RESID 454 (E): H 6.839 6.839 7.143 -0.304 RESID 455 (S): HA 5.562 5.562 5.281 0.281 RESID 455 (S): H 7.942 7.942 8.606 -0.664 RESID 457 (W): HA 4.793 4.793 4.918 -0.125 RESID 457 (W): H 8.721 8.721 8.617 0.104 RESID 458 (E): HA 4.304 4.304 4.613 -0.309 RESID 458 (E): H 7.601 7.601 8.029 -0.428 RESID 459 (K): HA 2.833 2.833 3.586 -0.753 RESID 459 (K): H 8.168 8.168 8.447 -0.279 RESID 460 (P): HA 3.815 3.815 4.250 -0.435 RESID 461 (Q): HA 3.651 3.651 4.022 -0.371 RESID 461 (Q): H 8.327 8.327 8.721 -0.394 RESID 462 (E): HA 3.941 3.941 4.243 -0.302 RESID 462 (E): H 8.711 8.711 8.370 0.341 RESID 463 (L): HA 4.124 4.124 4.435 -0.311 RESID 463 (L): H 7.601 7.601 7.421 0.180 N HA C CA CB H RESID 430 (T): ----- -0.302 ----- ----- ----- 0.512 RESID 431 (A): ----- -0.678 ----- ----- ----- -0.655 RESID 432 (V): ----- -0.000 ----- ----- ----- -0.728 RESID 433 (S): ----- -0.153 ----- ----- ----- -0.002 RESID 434 (E): ----- -0.525 ----- ----- ----- 0.876 RESID 435 (W): ----- -0.756 ----- ----- ----- 0.330 RESID 436 (T): ----- -0.291 ----- ----- ----- 0.504 RESID 437 (E): ----- -0.632 ----- ----- ----- 0.046 RESID 438 (Y): ----- -0.095 ----- ----- ----- 0.442 RESID 439 (K): ----- -0.213 ----- ----- ----- -0.389 RESID 440 (T): ----- -0.311 ----- ----- ----- 0.091 RESID 441 (A): ----- -0.160 ----- ----- ----- -0.968 RESID 442 (D): ----- -0.047 ----- ----- ----- -0.001 RESID 443 (G): ----- ----- ----- ----- ----- -0.286 RESID 444 (K): ----- -0.337 ----- ----- ----- 0.120 RESID 445 (T): ----- -0.401 ----- ----- ----- -0.240 RESID 446 (Y): ----- -0.216 ----- ----- ----- 0.139 RESID 447 (Y): ----- 0.163 ----- ----- ----- -0.025 RESID 448 (Y): ----- 0.525 ----- ----- ----- 0.402 RESID 449 (N): ----- 0.013 ----- ----- ----- -0.013 RESID 450 (N): ----- -0.725 ----- ----- ----- -0.432 RESID 451 (R): ----- -0.085 ----- ----- ----- 0.764 RESID 452 (T): ----- -0.487 ----- ----- ----- 0.298 RESID 453 (L): ----- -0.085 ----- ----- ----- 0.224 RESID 454 (E): ----- -0.225 ----- ----- ----- -0.304 RESID 455 (S): ----- 0.281 ----- ----- ----- -0.664 RESID 457 (W): ----- -0.125 ----- ----- ----- 0.104 RESID 458 (E): ----- -0.309 ----- ----- ----- -0.428 RESID 459 (K): ----- -0.753 ----- ----- ----- -0.279 RESID 460 (P): ----- -0.435 ----- ----- ----- ----- RESID 461 (Q): ----- -0.371 ----- ----- ----- -0.394 RESID 462 (E): ----- -0.302 ----- ----- ----- 0.341 RESID 463 (L): ----- -0.311 ----- ----- ----- 0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 35 Average Difference: 0.240 +/- 0.297 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: 0.427 ppm Count: 33 Average Difference: 0.017 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.518 -0.367 RESID 429 (A): H 8.084 8.084 8.348 -0.264 RESID 430 (T): HA 4.104 4.104 4.531 -0.427 RESID 430 (T): H 8.025 8.025 7.938 0.087 RESID 431 (A): HA 4.150 4.150 4.609 -0.459 RESID 431 (A): H 8.168 8.168 8.098 0.070 RESID 432 (V): HA 3.896 3.896 4.492 -0.596 RESID 432 (V): H 8.028 8.028 8.080 -0.052 RESID 433 (S): HA 4.294 4.294 4.195 0.099 RESID 433 (S): H 8.212 8.212 8.906 -0.695 RESID 434 (E): HA 3.918 3.918 4.351 -0.433 RESID 434 (E): H 8.569 8.569 8.611 -0.042 RESID 435 (W): HA 5.252 5.252 5.318 -0.066 RESID 435 (W): H 7.926 7.926 7.818 0.108 RESID 436 (T): HA 4.330 4.330 4.638 -0.308 RESID 436 (T): H 9.391 9.391 9.028 0.363 RESID 437 (E): HA 4.266 4.266 4.707 -0.441 RESID 437 (E): H 8.381 8.381 8.570 -0.189 RESID 438 (Y): HA 4.355 4.355 4.475 -0.120 RESID 438 (Y): H 8.308 8.308 7.788 0.520 RESID 439 (K): HA 5.261 5.261 5.470 -0.209 RESID 439 (K): H 8.003 8.003 8.427 -0.424 RESID 440 (T): HA 4.465 4.465 4.715 -0.250 RESID 440 (T): H 9.070 9.070 8.917 0.153 RESID 441 (A): HA 3.977 3.977 4.137 -0.160 RESID 441 (A): H 7.822 7.822 8.700 -0.878 RESID 442 (D): HA 4.474 4.474 4.550 -0.076 RESID 442 (D): H 7.911 7.911 7.905 0.006 RESID 443 (G): H 7.820 7.820 8.145 -0.325 RESID 444 (K): HA 4.366 4.366 4.686 -0.321 RESID 444 (K): H 7.761 7.761 7.607 0.154 RESID 445 (T): HA 4.801 4.801 5.373 -0.572 RESID 445 (T): H 8.532 8.532 8.690 -0.158 RESID 446 (Y): HA 4.614 4.614 4.738 -0.124 RESID 446 (Y): H 8.546 8.546 8.455 0.091 RESID 447 (Y): HA 4.836 4.836 4.684 0.152 RESID 447 (Y): H 8.823 8.823 9.028 -0.205 RESID 448 (Y): HA 5.225 5.225 4.785 0.440 RESID 448 (Y): H 9.238 9.238 9.059 0.179 RESID 449 (N): HA 4.180 4.180 3.894 0.286 RESID 449 (N): H 8.225 8.225 8.195 0.030 RESID 450 (N): HA 4.014 4.014 4.465 -0.451 RESID 450 (N): H 8.495 8.495 9.183 -0.688 RESID 451 (R): HA 4.102 4.102 4.083 0.019 RESID 451 (R): H 8.353 8.353 7.581 0.772 RESID 452 (T): HA 3.843 3.843 4.266 -0.423 RESID 452 (T): H 7.881 7.881 7.599 0.282 RESID 453 (L): HA 3.571 3.571 3.531 0.040 RESID 453 (L): H 7.767 7.767 7.351 0.416 RESID 454 (E): HA 4.132 4.132 4.445 -0.313 RESID 454 (E): H 6.839 6.839 7.151 -0.312 RESID 455 (S): HA 5.562 5.562 5.126 0.436 RESID 455 (S): H 7.942 7.942 8.722 -0.779 RESID 457 (W): HA 4.793 4.793 4.903 -0.110 RESID 457 (W): H 8.721 8.721 8.625 0.096 RESID 458 (E): HA 4.304 4.304 4.678 -0.374 RESID 458 (E): H 7.601 7.601 7.760 -0.159 RESID 459 (K): HA 2.833 2.833 4.147 -1.314 RESID 459 (K): H 8.168 8.168 8.510 -0.342 RESID 460 (P): HA 3.815 3.815 4.354 -0.539 RESID 461 (Q): HA 3.651 3.651 4.011 -0.360 RESID 461 (Q): H 8.327 8.327 8.603 -0.276 RESID 462 (E): HA 3.941 3.941 4.108 -0.167 RESID 462 (E): H 8.711 8.711 8.507 0.204 RESID 463 (L): HA 4.124 4.124 4.404 -0.280 RESID 463 (L): H 7.601 7.601 7.329 0.272 N HA C CA CB H RESID 430 (T): ----- -0.427 ----- ----- ----- 0.087 RESID 431 (A): ----- -0.459 ----- ----- ----- 0.070 RESID 432 (V): ----- -0.596 ----- ----- ----- -0.052 RESID 433 (S): ----- 0.099 ----- ----- ----- -0.695 RESID 434 (E): ----- -0.433 ----- ----- ----- -0.042 RESID 435 (W): ----- -0.066 ----- ----- ----- 0.108 RESID 436 (T): ----- -0.308 ----- ----- ----- 0.363 RESID 437 (E): ----- -0.441 ----- ----- ----- -0.189 RESID 438 (Y): ----- -0.120 ----- ----- ----- 0.520 RESID 439 (K): ----- -0.209 ----- ----- ----- -0.424 RESID 440 (T): ----- -0.250 ----- ----- ----- 0.153 RESID 441 (A): ----- -0.160 ----- ----- ----- -0.878 RESID 442 (D): ----- -0.076 ----- ----- ----- 0.006 RESID 443 (G): ----- ----- ----- ----- ----- -0.325 RESID 444 (K): ----- -0.321 ----- ----- ----- 0.154 RESID 445 (T): ----- -0.572 ----- ----- ----- -0.158 RESID 446 (Y): ----- -0.124 ----- ----- ----- 0.091 RESID 447 (Y): ----- 0.152 ----- ----- ----- -0.205 RESID 448 (Y): ----- 0.440 ----- ----- ----- 0.179 RESID 449 (N): ----- 0.286 ----- ----- ----- 0.030 RESID 450 (N): ----- -0.451 ----- ----- ----- -0.688 RESID 451 (R): ----- 0.019 ----- ----- ----- 0.772 RESID 452 (T): ----- -0.423 ----- ----- ----- 0.282 RESID 453 (L): ----- 0.040 ----- ----- ----- 0.416 RESID 454 (E): ----- -0.313 ----- ----- ----- -0.312 RESID 455 (S): ----- 0.436 ----- ----- ----- -0.779 RESID 457 (W): ----- -0.110 ----- ----- ----- 0.096 RESID 458 (E): ----- -0.374 ----- ----- ----- -0.159 RESID 459 (K): ----- -1.314 ----- ----- ----- -0.342 RESID 460 (P): ----- -0.539 ----- ----- ----- ----- RESID 461 (Q): ----- -0.360 ----- ----- ----- -0.276 RESID 462 (E): ----- -0.167 ----- ----- ----- 0.204 RESID 463 (L): ----- -0.280 ----- ----- ----- 0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 35 Average Difference: 0.214 +/- 0.341 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: 0.373 ppm Count: 33 Average Difference: 0.060 +/- 0.374 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.578 -0.427 RESID 429 (A): H 8.084 8.084 8.024 0.060 RESID 430 (T): HA 4.104 4.104 4.291 -0.187 RESID 430 (T): H 8.025 8.025 7.939 0.086 RESID 431 (A): HA 4.150 4.150 4.374 -0.224 RESID 431 (A): H 8.168 8.168 7.787 0.381 RESID 432 (V): HA 3.896 3.896 4.117 -0.221 RESID 432 (V): H 8.028 8.028 7.670 0.358 RESID 433 (S): HA 4.294 4.294 4.534 -0.240 RESID 433 (S): H 8.212 8.212 8.152 0.060 RESID 434 (E): HA 3.918 3.918 4.584 -0.666 RESID 434 (E): H 8.569 8.569 8.667 -0.098 RESID 435 (W): HA 5.252 5.252 5.669 -0.417 RESID 435 (W): H 7.926 7.926 7.899 0.027 RESID 436 (T): HA 4.330 4.330 4.672 -0.342 RESID 436 (T): H 9.391 9.391 9.224 0.167 RESID 437 (E): HA 4.266 4.266 4.742 -0.476 RESID 437 (E): H 8.381 8.381 8.524 -0.143 RESID 438 (Y): HA 4.355 4.355 4.450 -0.095 RESID 438 (Y): H 8.308 8.308 8.059 0.249 RESID 439 (K): HA 5.261 5.261 5.471 -0.210 RESID 439 (K): H 8.003 8.003 8.504 -0.501 RESID 440 (T): HA 4.465 4.465 4.830 -0.365 RESID 440 (T): H 9.070 9.070 8.951 0.119 RESID 441 (A): HA 3.977 3.977 4.064 -0.087 RESID 441 (A): H 7.822 7.822 8.765 -0.943 RESID 442 (D): HA 4.474 4.474 4.540 -0.066 RESID 442 (D): H 7.911 7.911 7.768 0.143 RESID 443 (G): H 7.820 7.820 8.325 -0.505 RESID 444 (K): HA 4.366 4.366 4.686 -0.320 RESID 444 (K): H 7.761 7.761 7.612 0.149 RESID 445 (T): HA 4.801 4.801 5.134 -0.333 RESID 445 (T): H 8.532 8.532 8.713 -0.181 RESID 446 (Y): HA 4.614 4.614 4.939 -0.325 RESID 446 (Y): H 8.546 8.546 8.785 -0.239 RESID 447 (Y): HA 4.836 4.836 4.704 0.132 RESID 447 (Y): H 8.823 8.823 9.114 -0.291 RESID 448 (Y): HA 5.225 5.225 4.937 0.288 RESID 448 (Y): H 9.238 9.238 9.223 0.015 RESID 449 (N): HA 4.180 4.180 3.821 0.359 RESID 449 (N): H 8.225 8.225 8.199 0.026 RESID 450 (N): HA 4.014 4.014 4.389 -0.375 RESID 450 (N): H 8.495 8.495 8.017 0.478 RESID 451 (R): HA 4.102 4.102 4.232 -0.130 RESID 451 (R): H 8.353 8.353 7.822 0.531 RESID 452 (T): HA 3.843 3.843 4.335 -0.492 RESID 452 (T): H 7.881 7.881 8.229 -0.348 RESID 453 (L): HA 3.571 3.571 3.495 0.076 RESID 453 (L): H 7.767 7.767 7.544 0.223 RESID 454 (E): HA 4.132 4.132 4.322 -0.190 RESID 454 (E): H 6.839 6.839 7.136 -0.297 RESID 455 (S): HA 5.562 5.562 5.274 0.288 RESID 455 (S): H 7.942 7.942 8.767 -0.825 RESID 457 (W): HA 4.793 4.793 4.829 -0.036 RESID 457 (W): H 8.721 8.721 8.660 0.061 RESID 458 (E): HA 4.304 4.304 4.606 -0.302 RESID 458 (E): H 7.601 7.601 8.384 -0.783 RESID 459 (K): HA 2.833 2.833 3.477 -0.644 RESID 459 (K): H 8.168 8.168 8.310 -0.142 RESID 460 (P): HA 3.815 3.815 4.290 -0.475 RESID 461 (Q): HA 3.651 3.651 3.933 -0.282 RESID 461 (Q): H 8.327 8.327 8.758 -0.431 RESID 462 (E): HA 3.941 3.941 4.071 -0.130 RESID 462 (E): H 8.711 8.711 8.756 -0.045 RESID 463 (L): HA 4.124 4.124 4.423 -0.299 RESID 463 (L): H 7.601 7.601 7.469 0.132 N HA C CA CB H RESID 430 (T): ----- -0.187 ----- ----- ----- 0.086 RESID 431 (A): ----- -0.224 ----- ----- ----- 0.381 RESID 432 (V): ----- -0.221 ----- ----- ----- 0.358 RESID 433 (S): ----- -0.240 ----- ----- ----- 0.060 RESID 434 (E): ----- -0.666 ----- ----- ----- -0.098 RESID 435 (W): ----- -0.417 ----- ----- ----- 0.027 RESID 436 (T): ----- -0.342 ----- ----- ----- 0.167 RESID 437 (E): ----- -0.476 ----- ----- ----- -0.143 RESID 438 (Y): ----- -0.095 ----- ----- ----- 0.249 RESID 439 (K): ----- -0.210 ----- ----- ----- -0.501 RESID 440 (T): ----- -0.365 ----- ----- ----- 0.119 RESID 441 (A): ----- -0.087 ----- ----- ----- -0.943 RESID 442 (D): ----- -0.066 ----- ----- ----- 0.143 RESID 443 (G): ----- ----- ----- ----- ----- -0.505 RESID 444 (K): ----- -0.320 ----- ----- ----- 0.149 RESID 445 (T): ----- -0.333 ----- ----- ----- -0.181 RESID 446 (Y): ----- -0.325 ----- ----- ----- -0.239 RESID 447 (Y): ----- 0.132 ----- ----- ----- -0.291 RESID 448 (Y): ----- 0.288 ----- ----- ----- 0.015 RESID 449 (N): ----- 0.359 ----- ----- ----- 0.026 RESID 450 (N): ----- -0.375 ----- ----- ----- 0.478 RESID 451 (R): ----- -0.130 ----- ----- ----- 0.531 RESID 452 (T): ----- -0.492 ----- ----- ----- -0.348 RESID 453 (L): ----- 0.076 ----- ----- ----- 0.223 RESID 454 (E): ----- -0.190 ----- ----- ----- -0.297 RESID 455 (S): ----- 0.288 ----- ----- ----- -0.825 RESID 457 (W): ----- -0.036 ----- ----- ----- 0.061 RESID 458 (E): ----- -0.302 ----- ----- ----- -0.783 RESID 459 (K): ----- -0.644 ----- ----- ----- -0.142 RESID 460 (P): ----- -0.475 ----- ----- ----- ----- RESID 461 (Q): ----- -0.282 ----- ----- ----- -0.431 RESID 462 (E): ----- -0.130 ----- ----- ----- -0.045 RESID 463 (L): ----- -0.299 ----- ----- ----- 0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 35 Average Difference: 0.196 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 33 Average Difference: 0.076 +/- 0.360 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.144 0.007 RESID 429 (A): H 8.084 8.084 8.349 -0.265 RESID 430 (T): HA 4.104 4.104 4.494 -0.390 RESID 430 (T): H 8.025 8.025 8.313 -0.288 RESID 431 (A): HA 4.150 4.150 4.823 -0.673 RESID 431 (A): H 8.168 8.168 8.266 -0.098 RESID 432 (V): HA 3.896 3.896 3.816 0.080 RESID 432 (V): H 8.028 8.028 8.694 -0.666 RESID 433 (S): HA 4.294 4.294 4.100 0.194 RESID 433 (S): H 8.212 8.212 9.245 -1.033 RESID 434 (E): HA 3.918 3.918 4.277 -0.359 RESID 434 (E): H 8.569 8.569 8.870 -0.301 RESID 435 (W): HA 5.252 5.252 5.679 -0.427 RESID 435 (W): H 7.926 7.926 7.666 0.260 RESID 436 (T): HA 4.330 4.330 4.666 -0.336 RESID 436 (T): H 9.391 9.391 9.142 0.249 RESID 437 (E): HA 4.266 4.266 4.622 -0.356 RESID 437 (E): H 8.381 8.381 8.411 -0.030 RESID 438 (Y): HA 4.355 4.355 4.475 -0.120 RESID 438 (Y): H 8.308 8.308 7.984 0.324 RESID 439 (K): HA 5.261 5.261 5.563 -0.302 RESID 439 (K): H 8.003 8.003 8.468 -0.465 RESID 440 (T): HA 4.465 4.465 4.741 -0.276 RESID 440 (T): H 9.070 9.070 8.838 0.232 RESID 441 (A): HA 3.977 3.977 4.124 -0.147 RESID 441 (A): H 7.822 7.822 8.801 -0.979 RESID 442 (D): HA 4.474 4.474 4.579 -0.105 RESID 442 (D): H 7.911 7.911 8.284 -0.373 RESID 443 (G): H 7.820 7.820 8.166 -0.346 RESID 444 (K): HA 4.366 4.366 4.673 -0.307 RESID 444 (K): H 7.761 7.761 7.745 0.016 RESID 445 (T): HA 4.801 4.801 5.315 -0.514 RESID 445 (T): H 8.532 8.532 8.747 -0.215 RESID 446 (Y): HA 4.614 4.614 4.963 -0.349 RESID 446 (Y): H 8.546 8.546 8.631 -0.085 RESID 447 (Y): HA 4.836 4.836 4.706 0.130 RESID 447 (Y): H 8.823 8.823 9.216 -0.393 RESID 448 (Y): HA 5.225 5.225 4.992 0.233 RESID 448 (Y): H 9.238 9.238 9.067 0.171 RESID 449 (N): HA 4.180 4.180 3.875 0.305 RESID 449 (N): H 8.225 8.225 8.202 0.023 RESID 450 (N): HA 4.014 4.014 4.539 -0.525 RESID 450 (N): H 8.495 8.495 8.070 0.425 RESID 451 (R): HA 4.102 4.102 4.402 -0.300 RESID 451 (R): H 8.353 8.353 7.871 0.482 RESID 452 (T): HA 3.843 3.843 4.310 -0.467 RESID 452 (T): H 7.881 7.881 7.281 0.600 RESID 453 (L): HA 3.571 3.571 3.366 0.205 RESID 453 (L): H 7.767 7.767 7.656 0.111 RESID 454 (E): HA 4.132 4.132 4.262 -0.130 RESID 454 (E): H 6.839 6.839 7.132 -0.293 RESID 455 (S): HA 5.562 5.562 5.680 -0.118 RESID 455 (S): H 7.942 7.942 8.650 -0.708 RESID 457 (W): HA 4.793 4.793 4.967 -0.174 RESID 457 (W): H 8.721 8.721 8.628 0.093 RESID 458 (E): HA 4.304 4.304 4.610 -0.306 RESID 458 (E): H 7.601 7.601 8.642 -1.041 RESID 459 (K): HA 2.833 2.833 3.769 -0.936 RESID 459 (K): H 8.168 8.168 8.358 -0.190 RESID 460 (P): HA 3.815 3.815 4.382 -0.567 RESID 461 (Q): HA 3.651 3.651 4.032 -0.381 RESID 461 (Q): H 8.327 8.327 8.704 -0.377 RESID 462 (E): HA 3.941 3.941 4.248 -0.307 RESID 462 (E): H 8.711 8.711 8.466 0.245 RESID 463 (L): HA 4.124 4.124 4.458 -0.334 RESID 463 (L): H 7.601 7.601 7.199 0.402 N HA C CA CB H RESID 430 (T): ----- -0.390 ----- ----- ----- -0.288 RESID 431 (A): ----- -0.673 ----- ----- ----- -0.098 RESID 432 (V): ----- 0.080 ----- ----- ----- -0.666 RESID 433 (S): ----- 0.194 ----- ----- ----- -1.033 RESID 434 (E): ----- -0.359 ----- ----- ----- -0.301 RESID 435 (W): ----- -0.427 ----- ----- ----- 0.260 RESID 436 (T): ----- -0.336 ----- ----- ----- 0.249 RESID 437 (E): ----- -0.356 ----- ----- ----- -0.030 RESID 438 (Y): ----- -0.120 ----- ----- ----- 0.324 RESID 439 (K): ----- -0.302 ----- ----- ----- -0.465 RESID 440 (T): ----- -0.276 ----- ----- ----- 0.232 RESID 441 (A): ----- -0.147 ----- ----- ----- -0.979 RESID 442 (D): ----- -0.105 ----- ----- ----- -0.373 RESID 443 (G): ----- ----- ----- ----- ----- -0.346 RESID 444 (K): ----- -0.307 ----- ----- ----- 0.016 RESID 445 (T): ----- -0.514 ----- ----- ----- -0.215 RESID 446 (Y): ----- -0.349 ----- ----- ----- -0.085 RESID 447 (Y): ----- 0.130 ----- ----- ----- -0.393 RESID 448 (Y): ----- 0.233 ----- ----- ----- 0.171 RESID 449 (N): ----- 0.305 ----- ----- ----- 0.023 RESID 450 (N): ----- -0.525 ----- ----- ----- 0.425 RESID 451 (R): ----- -0.300 ----- ----- ----- 0.482 RESID 452 (T): ----- -0.467 ----- ----- ----- 0.600 RESID 453 (L): ----- 0.205 ----- ----- ----- 0.111 RESID 454 (E): ----- -0.130 ----- ----- ----- -0.293 RESID 455 (S): ----- -0.118 ----- ----- ----- -0.708 RESID 457 (W): ----- -0.174 ----- ----- ----- 0.093 RESID 458 (E): ----- -0.306 ----- ----- ----- -1.041 RESID 459 (K): ----- -0.936 ----- ----- ----- -0.190 RESID 460 (P): ----- -0.567 ----- ----- ----- ----- RESID 461 (Q): ----- -0.381 ----- ----- ----- -0.377 RESID 462 (E): ----- -0.307 ----- ----- ----- 0.245 RESID 463 (L): ----- -0.334 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: 0.222 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 33 Average Difference: 0.137 +/- 0.432 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.795 -0.644 RESID 429 (A): H 8.084 8.084 8.313 -0.229 RESID 430 (T): HA 4.104 4.104 4.148 -0.044 RESID 430 (T): H 8.025 8.025 7.861 0.164 RESID 431 (A): HA 4.150 4.150 4.510 -0.360 RESID 431 (A): H 8.168 8.168 7.988 0.180 RESID 432 (V): HA 3.896 3.896 4.316 -0.420 RESID 432 (V): H 8.028 8.028 8.287 -0.259 RESID 433 (S): HA 4.294 4.294 4.456 -0.162 RESID 433 (S): H 8.212 8.212 7.960 0.252 RESID 434 (E): HA 3.918 3.918 4.317 -0.399 RESID 434 (E): H 8.569 8.569 8.400 0.169 RESID 435 (W): HA 5.252 5.252 5.834 -0.582 RESID 435 (W): H 7.926 7.926 7.602 0.324 RESID 436 (T): HA 4.330 4.330 4.575 -0.245 RESID 436 (T): H 9.391 9.391 9.041 0.350 RESID 437 (E): HA 4.266 4.266 4.684 -0.418 RESID 437 (E): H 8.381 8.381 8.405 -0.024 RESID 438 (Y): HA 4.355 4.355 4.476 -0.121 RESID 438 (Y): H 8.308 8.308 7.857 0.451 RESID 439 (K): HA 5.261 5.261 5.469 -0.208 RESID 439 (K): H 8.003 8.003 8.521 -0.518 RESID 440 (T): HA 4.465 4.465 4.785 -0.320 RESID 440 (T): H 9.070 9.070 8.955 0.115 RESID 441 (A): HA 3.977 3.977 4.036 -0.059 RESID 441 (A): H 7.822 7.822 8.765 -0.943 RESID 442 (D): HA 4.474 4.474 4.545 -0.071 RESID 442 (D): H 7.911 7.911 7.850 0.061 RESID 443 (G): H 7.820 7.820 8.120 -0.300 RESID 444 (K): HA 4.366 4.366 4.740 -0.374 RESID 444 (K): H 7.761 7.761 7.638 0.123 RESID 445 (T): HA 4.801 4.801 5.243 -0.442 RESID 445 (T): H 8.532 8.532 8.633 -0.101 RESID 446 (Y): HA 4.614 4.614 4.685 -0.071 RESID 446 (Y): H 8.546 8.546 8.400 0.146 RESID 447 (Y): HA 4.836 4.836 4.686 0.150 RESID 447 (Y): H 8.823 8.823 9.029 -0.206 RESID 448 (Y): HA 5.225 5.225 4.966 0.259 RESID 448 (Y): H 9.238 9.238 8.456 0.782 RESID 449 (N): HA 4.180 4.180 4.035 0.145 RESID 449 (N): H 8.225 8.225 8.371 -0.146 RESID 450 (N): HA 4.014 4.014 4.719 -0.705 RESID 450 (N): H 8.495 8.495 8.880 -0.385 RESID 451 (R): HA 4.102 4.102 4.254 -0.152 RESID 451 (R): H 8.353 8.353 7.693 0.660 RESID 452 (T): HA 3.843 3.843 4.297 -0.454 RESID 452 (T): H 7.881 7.881 7.412 0.469 RESID 453 (L): HA 3.571 3.571 3.525 0.046 RESID 453 (L): H 7.767 7.767 7.714 0.053 RESID 454 (E): HA 4.132 4.132 4.327 -0.195 RESID 454 (E): H 6.839 6.839 7.034 -0.195 RESID 455 (S): HA 5.562 5.562 5.207 0.355 RESID 455 (S): H 7.942 7.942 8.499 -0.557 RESID 457 (W): HA 4.793 4.793 4.912 -0.119 RESID 457 (W): H 8.721 8.721 8.718 0.003 RESID 458 (E): HA 4.304 4.304 4.689 -0.385 RESID 458 (E): H 7.601 7.601 8.587 -0.986 RESID 459 (K): HA 2.833 2.833 4.217 -1.384 RESID 459 (K): H 8.168 8.168 8.483 -0.315 RESID 460 (P): HA 3.815 3.815 4.483 -0.668 RESID 461 (Q): HA 3.651 3.651 4.050 -0.399 RESID 461 (Q): H 8.327 8.327 8.623 -0.296 RESID 462 (E): HA 3.941 3.941 4.218 -0.277 RESID 462 (E): H 8.711 8.711 8.070 0.641 RESID 463 (L): HA 4.124 4.124 4.283 -0.159 RESID 463 (L): H 7.601 7.601 7.661 -0.060 N HA C CA CB H RESID 430 (T): ----- -0.044 ----- ----- ----- 0.164 RESID 431 (A): ----- -0.360 ----- ----- ----- 0.180 RESID 432 (V): ----- -0.420 ----- ----- ----- -0.259 RESID 433 (S): ----- -0.162 ----- ----- ----- 0.252 RESID 434 (E): ----- -0.399 ----- ----- ----- 0.169 RESID 435 (W): ----- -0.582 ----- ----- ----- 0.324 RESID 436 (T): ----- -0.245 ----- ----- ----- 0.350 RESID 437 (E): ----- -0.418 ----- ----- ----- -0.024 RESID 438 (Y): ----- -0.121 ----- ----- ----- 0.451 RESID 439 (K): ----- -0.208 ----- ----- ----- -0.518 RESID 440 (T): ----- -0.320 ----- ----- ----- 0.115 RESID 441 (A): ----- -0.059 ----- ----- ----- -0.943 RESID 442 (D): ----- -0.071 ----- ----- ----- 0.061 RESID 443 (G): ----- ----- ----- ----- ----- -0.300 RESID 444 (K): ----- -0.374 ----- ----- ----- 0.123 RESID 445 (T): ----- -0.442 ----- ----- ----- -0.101 RESID 446 (Y): ----- -0.071 ----- ----- ----- 0.146 RESID 447 (Y): ----- 0.150 ----- ----- ----- -0.206 RESID 448 (Y): ----- 0.259 ----- ----- ----- 0.782 RESID 449 (N): ----- 0.145 ----- ----- ----- -0.146 RESID 450 (N): ----- -0.705 ----- ----- ----- -0.385 RESID 451 (R): ----- -0.152 ----- ----- ----- 0.660 RESID 452 (T): ----- -0.454 ----- ----- ----- 0.469 RESID 453 (L): ----- 0.046 ----- ----- ----- 0.053 RESID 454 (E): ----- -0.195 ----- ----- ----- -0.195 RESID 455 (S): ----- 0.355 ----- ----- ----- -0.557 RESID 457 (W): ----- -0.119 ----- ----- ----- 0.003 RESID 458 (E): ----- -0.385 ----- ----- ----- -0.986 RESID 459 (K): ----- -1.384 ----- ----- ----- -0.315 RESID 460 (P): ----- -0.668 ----- ----- ----- ----- RESID 461 (Q): ----- -0.399 ----- ----- ----- -0.296 RESID 462 (E): ----- -0.277 ----- ----- ----- 0.641 RESID 463 (L): ----- -0.159 ----- ----- ----- -0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 35 Average Difference: 0.246 +/- 0.337 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: 0.405 ppm Count: 33 Average Difference: 0.018 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.635 -0.484 RESID 429 (A): H 8.084 8.084 8.196 -0.112 RESID 430 (T): HA 4.104 4.104 4.546 -0.442 RESID 430 (T): H 8.025 8.025 8.504 -0.479 RESID 431 (A): HA 4.150 4.150 4.164 -0.014 RESID 431 (A): H 8.168 8.168 8.428 -0.260 RESID 432 (V): HA 3.896 3.896 4.327 -0.431 RESID 432 (V): H 8.028 8.028 8.198 -0.170 RESID 433 (S): HA 4.294 4.294 4.605 -0.311 RESID 433 (S): H 8.212 8.212 8.361 -0.149 RESID 434 (E): HA 3.918 3.918 4.529 -0.611 RESID 434 (E): H 8.569 8.569 8.952 -0.383 RESID 435 (W): HA 5.252 5.252 5.439 -0.187 RESID 435 (W): H 7.926 7.926 7.648 0.278 RESID 436 (T): HA 4.330 4.330 4.559 -0.229 RESID 436 (T): H 9.391 9.391 9.083 0.308 RESID 437 (E): HA 4.266 4.266 4.626 -0.360 RESID 437 (E): H 8.381 8.381 8.395 -0.014 RESID 438 (Y): HA 4.355 4.355 4.489 -0.134 RESID 438 (Y): H 8.308 8.308 7.945 0.363 RESID 439 (K): HA 5.261 5.261 5.453 -0.192 RESID 439 (K): H 8.003 8.003 8.358 -0.355 RESID 440 (T): HA 4.465 4.465 4.753 -0.288 RESID 440 (T): H 9.070 9.070 9.046 0.024 RESID 441 (A): HA 3.977 3.977 4.121 -0.144 RESID 441 (A): H 7.822 7.822 8.708 -0.886 RESID 442 (D): HA 4.474 4.474 4.510 -0.036 RESID 442 (D): H 7.911 7.911 7.948 -0.037 RESID 443 (G): H 7.820 7.820 8.181 -0.361 RESID 444 (K): HA 4.366 4.366 4.711 -0.345 RESID 444 (K): H 7.761 7.761 7.629 0.132 RESID 445 (T): HA 4.801 4.801 5.318 -0.517 RESID 445 (T): H 8.532 8.532 8.729 -0.197 RESID 446 (Y): HA 4.614 4.614 5.022 -0.408 RESID 446 (Y): H 8.546 8.546 8.466 0.080 RESID 447 (Y): HA 4.836 4.836 4.690 0.146 RESID 447 (Y): H 8.823 8.823 9.233 -0.410 RESID 448 (Y): HA 5.225 5.225 4.677 0.548 RESID 448 (Y): H 9.238 9.238 8.487 0.751 RESID 449 (N): HA 4.180 4.180 3.834 0.346 RESID 449 (N): H 8.225 8.225 8.247 -0.022 RESID 450 (N): HA 4.014 4.014 4.511 -0.497 RESID 450 (N): H 8.495 8.495 8.234 0.261 RESID 451 (R): HA 4.102 4.102 4.227 -0.125 RESID 451 (R): H 8.353 8.353 7.795 0.558 RESID 452 (T): HA 3.843 3.843 4.299 -0.456 RESID 452 (T): H 7.881 7.881 7.330 0.551 RESID 453 (L): HA 3.571 3.571 3.603 -0.032 RESID 453 (L): H 7.767 7.767 7.672 0.095 RESID 454 (E): HA 4.132 4.132 4.421 -0.289 RESID 454 (E): H 6.839 6.839 7.110 -0.271 RESID 455 (S): HA 5.562 5.562 5.215 0.347 RESID 455 (S): H 7.942 7.942 8.639 -0.697 RESID 457 (W): HA 4.793 4.793 5.022 -0.229 RESID 457 (W): H 8.721 8.721 8.546 0.175 RESID 458 (E): HA 4.304 4.304 4.518 -0.214 RESID 458 (E): H 7.601 7.601 8.871 -1.270 RESID 459 (K): HA 2.833 2.833 4.089 -1.256 RESID 459 (K): H 8.168 8.168 8.501 -0.333 RESID 460 (P): HA 3.815 3.815 4.454 -0.639 RESID 461 (Q): HA 3.651 3.651 3.997 -0.346 RESID 461 (Q): H 8.327 8.327 8.567 -0.240 RESID 462 (E): HA 3.941 3.941 4.090 -0.149 RESID 462 (E): H 8.711 8.711 8.423 0.288 RESID 463 (L): HA 4.124 4.124 4.324 -0.200 RESID 463 (L): H 7.601 7.601 7.640 -0.039 N HA C CA CB H RESID 430 (T): ----- -0.442 ----- ----- ----- -0.479 RESID 431 (A): ----- -0.014 ----- ----- ----- -0.260 RESID 432 (V): ----- -0.431 ----- ----- ----- -0.170 RESID 433 (S): ----- -0.311 ----- ----- ----- -0.149 RESID 434 (E): ----- -0.611 ----- ----- ----- -0.383 RESID 435 (W): ----- -0.187 ----- ----- ----- 0.278 RESID 436 (T): ----- -0.229 ----- ----- ----- 0.308 RESID 437 (E): ----- -0.360 ----- ----- ----- -0.014 RESID 438 (Y): ----- -0.134 ----- ----- ----- 0.363 RESID 439 (K): ----- -0.192 ----- ----- ----- -0.355 RESID 440 (T): ----- -0.288 ----- ----- ----- 0.024 RESID 441 (A): ----- -0.144 ----- ----- ----- -0.886 RESID 442 (D): ----- -0.036 ----- ----- ----- -0.037 RESID 443 (G): ----- ----- ----- ----- ----- -0.361 RESID 444 (K): ----- -0.345 ----- ----- ----- 0.132 RESID 445 (T): ----- -0.517 ----- ----- ----- -0.197 RESID 446 (Y): ----- -0.408 ----- ----- ----- 0.080 RESID 447 (Y): ----- 0.146 ----- ----- ----- -0.410 RESID 448 (Y): ----- 0.548 ----- ----- ----- 0.751 RESID 449 (N): ----- 0.346 ----- ----- ----- -0.022 RESID 450 (N): ----- -0.497 ----- ----- ----- 0.261 RESID 451 (R): ----- -0.125 ----- ----- ----- 0.558 RESID 452 (T): ----- -0.456 ----- ----- ----- 0.551 RESID 453 (L): ----- -0.032 ----- ----- ----- 0.095 RESID 454 (E): ----- -0.289 ----- ----- ----- -0.271 RESID 455 (S): ----- 0.347 ----- ----- ----- -0.697 RESID 457 (W): ----- -0.229 ----- ----- ----- 0.175 RESID 458 (E): ----- -0.214 ----- ----- ----- -1.270 RESID 459 (K): ----- -1.256 ----- ----- ----- -0.333 RESID 460 (P): ----- -0.639 ----- ----- ----- ----- RESID 461 (Q): ----- -0.346 ----- ----- ----- -0.240 RESID 462 (E): ----- -0.149 ----- ----- ----- 0.288 RESID 463 (L): ----- -0.200 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 35 Average Difference: 0.225 +/- 0.335 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: 0.419 ppm Count: 33 Average Difference: 0.085 +/- 0.417 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.588 -0.437 RESID 429 (A): H 8.084 8.084 8.151 -0.067 RESID 430 (T): HA 4.104 4.104 4.239 -0.135 RESID 430 (T): H 8.025 8.025 8.602 -0.577 RESID 431 (A): HA 4.150 4.150 4.640 -0.490 RESID 431 (A): H 8.168 8.168 7.827 0.341 RESID 432 (V): HA 3.896 3.896 4.476 -0.580 RESID 432 (V): H 8.028 8.028 8.261 -0.233 RESID 433 (S): HA 4.294 4.294 4.598 -0.304 RESID 433 (S): H 8.212 8.212 8.549 -0.337 RESID 434 (E): HA 3.918 3.918 4.328 -0.410 RESID 434 (E): H 8.569 8.569 8.717 -0.148 RESID 435 (W): HA 5.252 5.252 5.804 -0.552 RESID 435 (W): H 7.926 7.926 7.735 0.191 RESID 436 (T): HA 4.330 4.330 4.707 -0.377 RESID 436 (T): H 9.391 9.391 9.271 0.120 RESID 437 (E): HA 4.266 4.266 4.844 -0.578 RESID 437 (E): H 8.381 8.381 8.529 -0.148 RESID 438 (Y): HA 4.355 4.355 4.458 -0.103 RESID 438 (Y): H 8.308 8.308 8.008 0.300 RESID 439 (K): HA 5.261 5.261 5.501 -0.240 RESID 439 (K): H 8.003 8.003 8.485 -0.482 RESID 440 (T): HA 4.465 4.465 4.766 -0.301 RESID 440 (T): H 9.070 9.070 8.941 0.129 RESID 441 (A): HA 3.977 3.977 4.021 -0.044 RESID 441 (A): H 7.822 7.822 8.752 -0.930 RESID 442 (D): HA 4.474 4.474 4.548 -0.074 RESID 442 (D): H 7.911 7.911 7.831 0.080 RESID 443 (G): H 7.820 7.820 8.132 -0.312 RESID 444 (K): HA 4.366 4.366 4.672 -0.306 RESID 444 (K): H 7.761 7.761 7.617 0.144 RESID 445 (T): HA 4.801 4.801 5.283 -0.482 RESID 445 (T): H 8.532 8.532 8.647 -0.115 RESID 446 (Y): HA 4.614 4.614 4.726 -0.112 RESID 446 (Y): H 8.546 8.546 8.730 -0.184 RESID 447 (Y): HA 4.836 4.836 4.713 0.123 RESID 447 (Y): H 8.823 8.823 9.062 -0.239 RESID 448 (Y): HA 5.225 5.225 4.852 0.373 RESID 448 (Y): H 9.238 9.238 8.801 0.437 RESID 449 (N): HA 4.180 4.180 4.459 -0.279 RESID 449 (N): H 8.225 8.225 8.314 -0.089 RESID 450 (N): HA 4.014 4.014 4.239 -0.225 RESID 450 (N): H 8.495 8.495 8.196 0.299 RESID 451 (R): HA 4.102 4.102 4.155 -0.053 RESID 451 (R): H 8.353 8.353 7.705 0.648 RESID 452 (T): HA 3.843 3.843 4.289 -0.446 RESID 452 (T): H 7.881 7.881 7.279 0.602 RESID 453 (L): HA 3.571 3.571 3.628 -0.057 RESID 453 (L): H 7.767 7.767 7.548 0.219 RESID 454 (E): HA 4.132 4.132 4.503 -0.371 RESID 454 (E): H 6.839 6.839 7.201 -0.362 RESID 455 (S): HA 5.562 5.562 5.413 0.149 RESID 455 (S): H 7.942 7.942 8.772 -0.830 RESID 457 (W): HA 4.793 4.793 5.052 -0.259 RESID 457 (W): H 8.721 8.721 8.723 -0.002 RESID 458 (E): HA 4.304 4.304 4.691 -0.387 RESID 458 (E): H 7.601 7.601 8.728 -1.127 RESID 459 (K): HA 2.833 2.833 3.761 -0.928 RESID 459 (K): H 8.168 8.168 8.479 -0.311 RESID 460 (P): HA 3.815 3.815 4.383 -0.568 RESID 461 (Q): HA 3.651 3.651 4.001 -0.350 RESID 461 (Q): H 8.327 8.327 8.744 -0.417 RESID 462 (E): HA 3.941 3.941 4.147 -0.206 RESID 462 (E): H 8.711 8.711 8.261 0.450 RESID 463 (L): HA 4.124 4.124 4.394 -0.270 RESID 463 (L): H 7.601 7.601 7.483 0.118 N HA C CA CB H RESID 430 (T): ----- -0.135 ----- ----- ----- -0.577 RESID 431 (A): ----- -0.490 ----- ----- ----- 0.341 RESID 432 (V): ----- -0.580 ----- ----- ----- -0.233 RESID 433 (S): ----- -0.304 ----- ----- ----- -0.337 RESID 434 (E): ----- -0.410 ----- ----- ----- -0.148 RESID 435 (W): ----- -0.552 ----- ----- ----- 0.191 RESID 436 (T): ----- -0.377 ----- ----- ----- 0.120 RESID 437 (E): ----- -0.578 ----- ----- ----- -0.148 RESID 438 (Y): ----- -0.103 ----- ----- ----- 0.300 RESID 439 (K): ----- -0.240 ----- ----- ----- -0.482 RESID 440 (T): ----- -0.301 ----- ----- ----- 0.129 RESID 441 (A): ----- -0.044 ----- ----- ----- -0.930 RESID 442 (D): ----- -0.074 ----- ----- ----- 0.080 RESID 443 (G): ----- ----- ----- ----- ----- -0.312 RESID 444 (K): ----- -0.306 ----- ----- ----- 0.144 RESID 445 (T): ----- -0.482 ----- ----- ----- -0.115 RESID 446 (Y): ----- -0.112 ----- ----- ----- -0.184 RESID 447 (Y): ----- 0.123 ----- ----- ----- -0.239 RESID 448 (Y): ----- 0.373 ----- ----- ----- 0.437 RESID 449 (N): ----- -0.279 ----- ----- ----- -0.089 RESID 450 (N): ----- -0.225 ----- ----- ----- 0.299 RESID 451 (R): ----- -0.053 ----- ----- ----- 0.648 RESID 452 (T): ----- -0.446 ----- ----- ----- 0.602 RESID 453 (L): ----- -0.057 ----- ----- ----- 0.219 RESID 454 (E): ----- -0.371 ----- ----- ----- -0.362 RESID 455 (S): ----- 0.149 ----- ----- ----- -0.830 RESID 457 (W): ----- -0.259 ----- ----- ----- -0.002 RESID 458 (E): ----- -0.387 ----- ----- ----- -1.127 RESID 459 (K): ----- -0.928 ----- ----- ----- -0.311 RESID 460 (P): ----- -0.568 ----- ----- ----- ----- RESID 461 (Q): ----- -0.350 ----- ----- ----- -0.417 RESID 462 (E): ----- -0.206 ----- ----- ----- 0.450 RESID 463 (L): ----- -0.270 ----- ----- ----- 0.118 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 35 Average Difference: 0.256 +/- 0.272 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: 0.421 ppm Count: 33 Average Difference: 0.086 +/- 0.418 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.292 -0.141 RESID 429 (A): H 8.084 8.084 9.454 -1.370 RESID 430 (T): HA 4.104 4.104 3.833 0.271 RESID 430 (T): H 8.025 8.025 8.462 -0.437 RESID 431 (A): HA 4.150 4.150 4.491 -0.341 RESID 431 (A): H 8.168 8.168 7.953 0.215 RESID 432 (V): HA 3.896 3.896 4.400 -0.504 RESID 432 (V): H 8.028 8.028 7.738 0.290 RESID 433 (S): HA 4.294 4.294 4.552 -0.258 RESID 433 (S): H 8.212 8.212 8.690 -0.478 RESID 434 (E): HA 3.918 3.918 4.500 -0.582 RESID 434 (E): H 8.569 8.569 8.867 -0.298 RESID 435 (W): HA 5.252 5.252 5.742 -0.490 RESID 435 (W): H 7.926 7.926 7.920 0.006 RESID 436 (T): HA 4.330 4.330 4.610 -0.280 RESID 436 (T): H 9.391 9.391 9.215 0.176 RESID 437 (E): HA 4.266 4.266 4.917 -0.651 RESID 437 (E): H 8.381 8.381 8.484 -0.103 RESID 438 (Y): HA 4.355 4.355 4.491 -0.136 RESID 438 (Y): H 8.308 8.308 7.636 0.672 RESID 439 (K): HA 5.261 5.261 5.489 -0.228 RESID 439 (K): H 8.003 8.003 8.352 -0.349 RESID 440 (T): HA 4.465 4.465 4.722 -0.257 RESID 440 (T): H 9.070 9.070 8.960 0.110 RESID 441 (A): HA 3.977 3.977 4.094 -0.117 RESID 441 (A): H 7.822 7.822 8.673 -0.851 RESID 442 (D): HA 4.474 4.474 4.512 -0.038 RESID 442 (D): H 7.911 7.911 7.923 -0.012 RESID 443 (G): H 7.820 7.820 8.018 -0.198 RESID 444 (K): HA 4.366 4.366 4.881 -0.515 RESID 444 (K): H 7.761 7.761 7.705 0.056 RESID 445 (T): HA 4.801 4.801 5.181 -0.380 RESID 445 (T): H 8.532 8.532 8.759 -0.227 RESID 446 (Y): HA 4.614 4.614 4.847 -0.233 RESID 446 (Y): H 8.546 8.546 8.352 0.194 RESID 447 (Y): HA 4.836 4.836 4.658 0.178 RESID 447 (Y): H 8.823 8.823 9.173 -0.350 RESID 448 (Y): HA 5.225 5.225 4.842 0.383 RESID 448 (Y): H 9.238 9.238 8.868 0.370 RESID 449 (N): HA 4.180 4.180 4.016 0.164 RESID 449 (N): H 8.225 8.225 8.368 -0.143 RESID 450 (N): HA 4.014 4.014 4.396 -0.382 RESID 450 (N): H 8.495 8.495 8.813 -0.318 RESID 451 (R): HA 4.102 4.102 4.192 -0.090 RESID 451 (R): H 8.353 8.353 7.738 0.615 RESID 452 (T): HA 3.843 3.843 4.276 -0.433 RESID 452 (T): H 7.881 7.881 7.346 0.535 RESID 453 (L): HA 3.571 3.571 3.590 -0.019 RESID 453 (L): H 7.767 7.767 7.591 0.176 RESID 454 (E): HA 4.132 4.132 4.474 -0.342 RESID 454 (E): H 6.839 6.839 7.053 -0.214 RESID 455 (S): HA 5.562 5.562 5.312 0.250 RESID 455 (S): H 7.942 7.942 8.749 -0.807 RESID 457 (W): HA 4.793 4.793 5.016 -0.223 RESID 457 (W): H 8.721 8.721 8.841 -0.120 RESID 458 (E): HA 4.304 4.304 4.645 -0.341 RESID 458 (E): H 7.601 7.601 8.693 -1.092 RESID 459 (K): HA 2.833 2.833 4.079 -1.246 RESID 459 (K): H 8.168 8.168 8.505 -0.337 RESID 460 (P): HA 3.815 3.815 4.512 -0.697 RESID 461 (Q): HA 3.651 3.651 3.993 -0.342 RESID 461 (Q): H 8.327 8.327 8.830 -0.503 RESID 462 (E): HA 3.941 3.941 4.147 -0.206 RESID 462 (E): H 8.711 8.711 8.524 0.187 RESID 463 (L): HA 4.124 4.124 4.377 -0.253 RESID 463 (L): H 7.601 7.601 7.438 0.163 N HA C CA CB H RESID 430 (T): ----- 0.271 ----- ----- ----- -0.437 RESID 431 (A): ----- -0.341 ----- ----- ----- 0.215 RESID 432 (V): ----- -0.504 ----- ----- ----- 0.290 RESID 433 (S): ----- -0.258 ----- ----- ----- -0.478 RESID 434 (E): ----- -0.582 ----- ----- ----- -0.298 RESID 435 (W): ----- -0.490 ----- ----- ----- 0.006 RESID 436 (T): ----- -0.280 ----- ----- ----- 0.176 RESID 437 (E): ----- -0.651 ----- ----- ----- -0.103 RESID 438 (Y): ----- -0.136 ----- ----- ----- 0.672 RESID 439 (K): ----- -0.228 ----- ----- ----- -0.349 RESID 440 (T): ----- -0.257 ----- ----- ----- 0.110 RESID 441 (A): ----- -0.117 ----- ----- ----- -0.851 RESID 442 (D): ----- -0.038 ----- ----- ----- -0.012 RESID 443 (G): ----- ----- ----- ----- ----- -0.198 RESID 444 (K): ----- -0.515 ----- ----- ----- 0.056 RESID 445 (T): ----- -0.380 ----- ----- ----- -0.227 RESID 446 (Y): ----- -0.233 ----- ----- ----- 0.194 RESID 447 (Y): ----- 0.178 ----- ----- ----- -0.350 RESID 448 (Y): ----- 0.383 ----- ----- ----- 0.370 RESID 449 (N): ----- 0.164 ----- ----- ----- -0.143 RESID 450 (N): ----- -0.382 ----- ----- ----- -0.318 RESID 451 (R): ----- -0.090 ----- ----- ----- 0.615 RESID 452 (T): ----- -0.433 ----- ----- ----- 0.535 RESID 453 (L): ----- -0.019 ----- ----- ----- 0.176 RESID 454 (E): ----- -0.342 ----- ----- ----- -0.214 RESID 455 (S): ----- 0.250 ----- ----- ----- -0.807 RESID 457 (W): ----- -0.223 ----- ----- ----- -0.120 RESID 458 (E): ----- -0.341 ----- ----- ----- -1.092 RESID 459 (K): ----- -1.246 ----- ----- ----- -0.337 RESID 460 (P): ----- -0.697 ----- ----- ----- ----- RESID 461 (Q): ----- -0.342 ----- ----- ----- -0.503 RESID 462 (E): ----- -0.206 ----- ----- ----- 0.187 RESID 463 (L): ----- -0.253 ----- ----- ----- 0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 35 Average Difference: 0.237 +/- 0.325 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: 0.474 ppm Count: 33 Average Difference: 0.135 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.151 4.151 4.609 -0.458 RESID 429 (A): H 8.084 8.084 8.020 0.064 RESID 430 (T): HA 4.104 4.104 4.524 -0.420 RESID 430 (T): H 8.025 8.025 8.484 -0.459 RESID 431 (A): HA 4.150 4.150 4.617 -0.467 RESID 431 (A): H 8.168 8.168 8.882 -0.714 RESID 432 (V): HA 3.896 3.896 3.912 -0.016 RESID 432 (V): H 8.028 8.028 8.080 -0.052 RESID 433 (S): HA 4.294 4.294 4.208 0.086 RESID 433 (S): H 8.212 8.212 8.821 -0.609 RESID 434 (E): HA 3.918 3.918 4.342 -0.424 RESID 434 (E): H 8.569 8.569 7.879 0.690 RESID 435 (W): HA 5.252 5.252 5.690 -0.438 RESID 435 (W): H 7.926 7.926 7.556 0.370 RESID 436 (T): HA 4.330 4.330 4.628 -0.298 RESID 436 (T): H 9.391 9.391 9.049 0.342 RESID 437 (E): HA 4.266 4.266 4.743 -0.477 RESID 437 (E): H 8.381 8.381 8.488 -0.107 RESID 438 (Y): HA 4.355 4.355 4.447 -0.092 RESID 438 (Y): H 8.308 8.308 7.942 0.366 RESID 439 (K): HA 5.261 5.261 5.485 -0.224 RESID 439 (K): H 8.003 8.003 8.388 -0.385 RESID 440 (T): HA 4.465 4.465 4.726 -0.261 RESID 440 (T): H 9.070 9.070 8.952 0.118 RESID 441 (A): HA 3.977 3.977 4.135 -0.158 RESID 441 (A): H 7.822 7.822 8.694 -0.872 RESID 442 (D): HA 4.474 4.474 4.540 -0.066 RESID 442 (D): H 7.911 7.911 7.952 -0.041 RESID 443 (G): H 7.820 7.820 8.069 -0.249 RESID 444 (K): HA 4.366 4.366 4.749 -0.383 RESID 444 (K): H 7.761 7.761 7.637 0.124 RESID 445 (T): HA 4.801 4.801 5.276 -0.475 RESID 445 (T): H 8.532 8.532 8.675 -0.143 RESID 446 (Y): HA 4.614 4.614 4.808 -0.194 RESID 446 (Y): H 8.546 8.546 8.528 0.018 RESID 447 (Y): HA 4.836 4.836 4.696 0.140 RESID 447 (Y): H 8.823 8.823 9.088 -0.265 RESID 448 (Y): HA 5.225 5.225 4.722 0.503 RESID 448 (Y): H 9.238 9.238 9.036 0.202 RESID 449 (N): HA 4.180 4.180 3.916 0.264 RESID 449 (N): H 8.225 8.225 8.345 -0.120 RESID 450 (N): HA 4.014 4.014 4.186 -0.172 RESID 450 (N): H 8.495 8.495 8.259 0.236 RESID 451 (R): HA 4.102 4.102 4.101 0.001 RESID 451 (R): H 8.353 8.353 7.862 0.491 RESID 452 (T): HA 3.843 3.843 4.278 -0.435 RESID 452 (T): H 7.881 7.881 7.299 0.582 RESID 453 (L): HA 3.571 3.571 3.718 -0.147 RESID 453 (L): H 7.767 7.767 7.336 0.431 RESID 454 (E): HA 4.132 4.132 4.552 -0.420 RESID 454 (E): H 6.839 6.839 7.191 -0.352 RESID 455 (S): HA 5.562 5.562 5.294 0.268 RESID 455 (S): H 7.942 7.942 8.692 -0.750 RESID 457 (W): HA 4.793 4.793 4.813 -0.020 RESID 457 (W): H 8.721 8.721 8.678 0.043 RESID 458 (E): HA 4.304 4.304 4.553 -0.249 RESID 458 (E): H 7.601 7.601 7.915 -0.314 RESID 459 (K): HA 2.833 2.833 3.814 -0.981 RESID 459 (K): H 8.168 8.168 8.481 -0.313 RESID 460 (P): HA 3.815 3.815 4.412 -0.597 RESID 461 (Q): HA 3.651 3.651 3.995 -0.344 RESID 461 (Q): H 8.327 8.327 8.800 -0.473 RESID 462 (E): HA 3.941 3.941 4.118 -0.177 RESID 462 (E): H 8.711 8.711 8.628 0.083 RESID 463 (L): HA 4.124 4.124 4.406 -0.282 RESID 463 (L): H 7.601 7.601 7.373 0.228 N HA C CA CB H RESID 430 (T): ----- -0.420 ----- ----- ----- -0.459 RESID 431 (A): ----- -0.467 ----- ----- ----- -0.714 RESID 432 (V): ----- -0.016 ----- ----- ----- -0.052 RESID 433 (S): ----- 0.086 ----- ----- ----- -0.609 RESID 434 (E): ----- -0.424 ----- ----- ----- 0.690 RESID 435 (W): ----- -0.438 ----- ----- ----- 0.370 RESID 436 (T): ----- -0.298 ----- ----- ----- 0.342 RESID 437 (E): ----- -0.477 ----- ----- ----- -0.107 RESID 438 (Y): ----- -0.092 ----- ----- ----- 0.366 RESID 439 (K): ----- -0.224 ----- ----- ----- -0.385 RESID 440 (T): ----- -0.261 ----- ----- ----- 0.118 RESID 441 (A): ----- -0.158 ----- ----- ----- -0.872 RESID 442 (D): ----- -0.066 ----- ----- ----- -0.041 RESID 443 (G): ----- ----- ----- ----- ----- -0.249 RESID 444 (K): ----- -0.383 ----- ----- ----- 0.124 RESID 445 (T): ----- -0.475 ----- ----- ----- -0.143 RESID 446 (Y): ----- -0.194 ----- ----- ----- 0.018 RESID 447 (Y): ----- 0.140 ----- ----- ----- -0.265 RESID 448 (Y): ----- 0.503 ----- ----- ----- 0.202 RESID 449 (N): ----- 0.264 ----- ----- ----- -0.120 RESID 450 (N): ----- -0.172 ----- ----- ----- 0.236 RESID 451 (R): ----- 0.001 ----- ----- ----- 0.491 RESID 452 (T): ----- -0.435 ----- ----- ----- 0.582 RESID 453 (L): ----- -0.147 ----- ----- ----- 0.431 RESID 454 (E): ----- -0.420 ----- ----- ----- -0.352 RESID 455 (S): ----- 0.268 ----- ----- ----- -0.750 RESID 457 (W): ----- -0.020 ----- ----- ----- 0.043 RESID 458 (E): ----- -0.249 ----- ----- ----- -0.314 RESID 459 (K): ----- -0.981 ----- ----- ----- -0.313 RESID 460 (P): ----- -0.597 ----- ----- ----- ----- RESID 461 (Q): ----- -0.344 ----- ----- ----- -0.473 RESID 462 (E): ----- -0.177 ----- ----- ----- 0.083 RESID 463 (L): ----- -0.282 ----- ----- ----- 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: 0.359 ppm Count: 35 Average Difference: 0.204 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 33 Average Difference: 0.055 +/- 0.396 ppm