For BMRB entry 25680: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.783 -0.624 RESID 429 (A): H 8.092 8.092 8.017 0.075 RESID 430 (T): HA 4.095 4.095 4.236 -0.141 RESID 430 (T): H 8.044 8.044 8.401 -0.357 RESID 431 (A): HA 4.155 4.155 4.033 0.122 RESID 431 (A): H 8.167 8.167 8.043 0.124 RESID 432 (V): HA 3.900 3.900 4.037 -0.137 RESID 432 (V): H 8.032 8.032 8.129 -0.097 RESID 433 (S): HA 4.289 4.289 4.197 0.092 RESID 433 (S): H 8.223 8.223 8.865 -0.642 RESID 434 (E): HA 3.965 3.965 4.299 -0.334 RESID 434 (E): H 8.644 8.644 8.703 -0.059 RESID 435 (W): HA 5.139 5.139 5.420 -0.281 RESID 435 (W): H 8.051 8.051 7.915 0.136 RESID 436 (T): HA 4.343 4.343 4.733 -0.390 RESID 436 (T): H 9.331 9.331 9.103 0.228 RESID 437 (E): HA 4.187 4.187 4.434 -0.247 RESID 437 (E): H 8.371 8.371 8.664 -0.293 RESID 438 (Y): HA 4.367 4.367 4.507 -0.140 RESID 438 (Y): H 8.463 8.463 8.224 0.239 RESID 439 (K): HA 5.253 5.253 5.303 -0.050 RESID 439 (K): H 7.992 7.992 8.463 -0.471 RESID 440 (T): HA 4.460 4.460 4.699 -0.239 RESID 440 (T): H 9.072 9.072 8.587 0.485 RESID 441 (A): HA 3.950 3.950 4.065 -0.115 RESID 441 (A): H 9.025 9.025 8.808 0.217 RESID 442 (D): HA 4.459 4.459 4.546 -0.087 RESID 442 (D): H 7.874 7.874 8.122 -0.248 RESID 443 (G): H 7.818 7.818 8.254 -0.436 RESID 444 (K): HA 4.350 4.350 4.759 -0.409 RESID 444 (K): H 7.716 7.716 8.129 -0.413 RESID 445 (T): HA 4.781 4.781 4.942 -0.161 RESID 445 (T): H 8.526 8.526 8.847 -0.321 RESID 446 (Y): HA 4.501 4.501 4.674 -0.173 RESID 446 (Y): H 8.551 8.551 8.365 0.186 RESID 447 (Y): HA 4.970 4.970 5.155 -0.185 RESID 447 (Y): H 8.668 8.668 9.027 -0.359 RESID 448 (Y): HA 5.408 5.408 5.434 -0.026 RESID 448 (Y): H 9.188 9.188 9.682 -0.494 RESID 449 (N): HA 4.042 4.042 4.565 -0.523 RESID 449 (N): H 8.112 8.112 8.246 -0.134 RESID 450 (N): HA 3.968 3.968 4.414 -0.446 RESID 450 (N): H 8.382 8.382 8.371 0.011 RESID 451 (R): HA 3.975 3.975 4.226 -0.251 RESID 451 (R): H 8.316 8.316 7.354 0.962 RESID 452 (T): HA 3.464 3.464 4.497 -1.033 RESID 452 (T): H 7.579 7.579 8.274 -0.695 RESID 453 (W): HA 4.065 4.065 3.947 0.118 RESID 453 (W): H 7.654 7.654 7.758 -0.104 RESID 454 (E): HA 4.170 4.170 4.453 -0.283 RESID 454 (E): H 7.109 7.109 7.312 -0.203 RESID 455 (S): HA 5.831 5.831 5.394 0.437 RESID 455 (S): H 8.288 8.288 8.601 -0.313 RESID 456 (T): HA 4.624 4.624 4.664 -0.040 RESID 456 (T): H 9.146 9.146 8.494 0.652 RESID 457 (W): HA 4.796 4.796 4.948 -0.152 RESID 457 (W): H 8.307 8.307 8.683 -0.376 RESID 458 (E): HA 4.174 4.174 4.475 -0.301 RESID 458 (E): H 8.001 8.001 7.682 0.319 RESID 459 (K): HA 2.523 2.523 4.289 -1.766 RESID 459 (K): H 8.203 8.203 8.424 -0.221 RESID 460 (P): HA 3.703 3.703 3.882 -0.179 RESID 461 (Q): HA 3.575 3.575 3.959 -0.384 RESID 461 (Q): H 8.340 8.340 8.499 -0.159 RESID 462 (E): HA 3.936 3.936 4.154 -0.218 RESID 462 (E): H 8.860 8.860 8.423 0.437 RESID 463 (L): HA 4.196 4.196 4.458 -0.262 RESID 463 (L): H 7.395 7.395 7.231 0.164 N HA C CA CB H RESID 430 (T): ----- -0.141 ----- ----- ----- -0.357 RESID 431 (A): ----- 0.122 ----- ----- ----- 0.124 RESID 432 (V): ----- -0.137 ----- ----- ----- -0.097 RESID 433 (S): ----- 0.092 ----- ----- ----- -0.642 RESID 434 (E): ----- -0.334 ----- ----- ----- -0.059 RESID 435 (W): ----- -0.281 ----- ----- ----- 0.136 RESID 436 (T): ----- -0.390 ----- ----- ----- 0.228 RESID 437 (E): ----- -0.247 ----- ----- ----- -0.293 RESID 438 (Y): ----- -0.140 ----- ----- ----- 0.239 RESID 439 (K): ----- -0.050 ----- ----- ----- -0.471 RESID 440 (T): ----- -0.239 ----- ----- ----- 0.485 RESID 441 (A): ----- -0.115 ----- ----- ----- 0.217 RESID 442 (D): ----- -0.087 ----- ----- ----- -0.248 RESID 443 (G): ----- ----- ----- ----- ----- -0.436 RESID 444 (K): ----- -0.409 ----- ----- ----- -0.413 RESID 445 (T): ----- -0.161 ----- ----- ----- -0.321 RESID 446 (Y): ----- -0.173 ----- ----- ----- 0.186 RESID 447 (Y): ----- -0.185 ----- ----- ----- -0.359 RESID 448 (Y): ----- -0.026 ----- ----- ----- -0.494 RESID 449 (N): ----- -0.523 ----- ----- ----- -0.134 RESID 450 (N): ----- -0.446 ----- ----- ----- 0.011 RESID 451 (R): ----- -0.251 ----- ----- ----- 0.962 RESID 452 (T): ----- -1.033 ----- ----- ----- -0.695 RESID 453 (W): ----- 0.118 ----- ----- ----- -0.104 RESID 454 (E): ----- -0.283 ----- ----- ----- -0.203 RESID 455 (S): ----- 0.437 ----- ----- ----- -0.313 RESID 456 (T): ----- -0.040 ----- ----- ----- 0.652 RESID 457 (W): ----- -0.152 ----- ----- ----- -0.376 RESID 458 (E): ----- -0.301 ----- ----- ----- 0.319 RESID 459 (K): ----- -1.766 ----- ----- ----- -0.221 RESID 460 (P): ----- -0.179 ----- ----- ----- ----- RESID 461 (Q): ----- -0.384 ----- ----- ----- -0.159 RESID 462 (E): ----- -0.218 ----- ----- ----- 0.437 RESID 463 (L): ----- -0.262 ----- ----- ----- 0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 36 Average Difference: 0.239 +/- 0.368 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: 0.374 ppm Count: 34 Average Difference: 0.064 +/- 0.374 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.587 -0.428 RESID 429 (A): H 8.092 8.092 7.479 0.613 RESID 430 (T): HA 4.095 4.095 4.228 -0.133 RESID 430 (T): H 8.044 8.044 8.607 -0.563 RESID 431 (A): HA 4.155 4.155 4.109 0.046 RESID 431 (A): H 8.167 8.167 8.015 0.152 RESID 432 (V): HA 3.900 3.900 3.977 -0.077 RESID 432 (V): H 8.032 8.032 8.719 -0.687 RESID 433 (S): HA 4.289 4.289 4.197 0.092 RESID 433 (S): H 8.223 8.223 8.240 -0.017 RESID 434 (E): HA 3.965 3.965 4.435 -0.470 RESID 434 (E): H 8.644 8.644 8.576 0.068 RESID 435 (W): HA 5.139 5.139 5.399 -0.260 RESID 435 (W): H 8.051 8.051 7.992 0.059 RESID 436 (T): HA 4.343 4.343 4.596 -0.253 RESID 436 (T): H 9.331 9.331 8.966 0.365 RESID 437 (E): HA 4.187 4.187 4.638 -0.451 RESID 437 (E): H 8.371 8.371 8.539 -0.168 RESID 438 (Y): HA 4.367 4.367 4.515 -0.148 RESID 438 (Y): H 8.463 8.463 7.966 0.496 RESID 439 (K): HA 5.253 5.253 5.160 0.093 RESID 439 (K): H 7.992 7.992 8.454 -0.462 RESID 440 (T): HA 4.460 4.460 4.683 -0.223 RESID 440 (T): H 9.072 9.072 8.424 0.648 RESID 441 (A): HA 3.950 3.950 4.056 -0.106 RESID 441 (A): H 9.025 9.025 8.791 0.234 RESID 442 (D): HA 4.459 4.459 4.576 -0.117 RESID 442 (D): H 7.874 7.874 8.098 -0.224 RESID 443 (G): H 7.818 7.818 8.368 -0.550 RESID 444 (K): HA 4.350 4.350 4.749 -0.399 RESID 444 (K): H 7.716 7.716 7.920 -0.204 RESID 445 (T): HA 4.781 4.781 5.297 -0.516 RESID 445 (T): H 8.526 8.526 8.751 -0.225 RESID 446 (Y): HA 4.501 4.501 4.732 -0.231 RESID 446 (Y): H 8.551 8.551 8.387 0.164 RESID 447 (Y): HA 4.970 4.970 5.422 -0.452 RESID 447 (Y): H 8.668 8.668 8.932 -0.264 RESID 448 (Y): HA 5.408 5.408 5.376 0.032 RESID 448 (Y): H 9.188 9.188 9.620 -0.432 RESID 449 (N): HA 4.042 4.042 4.385 -0.343 RESID 449 (N): H 8.112 8.112 8.182 -0.070 RESID 450 (N): HA 3.968 3.968 4.710 -0.742 RESID 450 (N): H 8.382 8.382 9.145 -0.763 RESID 451 (R): HA 3.975 3.975 4.097 -0.122 RESID 451 (R): H 8.316 8.316 8.063 0.253 RESID 452 (T): HA 3.464 3.464 4.272 -0.808 RESID 452 (T): H 7.579 7.579 8.411 -0.832 RESID 453 (W): HA 4.065 4.065 4.018 0.047 RESID 453 (W): H 7.654 7.654 7.538 0.116 RESID 454 (E): HA 4.170 4.170 4.462 -0.292 RESID 454 (E): H 7.109 7.109 7.360 -0.251 RESID 455 (S): HA 5.831 5.831 5.817 0.014 RESID 455 (S): H 8.288 8.288 8.687 -0.399 RESID 456 (T): HA 4.624 4.624 4.682 -0.058 RESID 456 (T): H 9.146 9.146 8.571 0.575 RESID 457 (W): HA 4.796 4.796 5.068 -0.272 RESID 457 (W): H 8.307 8.307 8.760 -0.453 RESID 458 (E): HA 4.174 4.174 4.690 -0.516 RESID 458 (E): H 8.001 8.001 7.788 0.213 RESID 459 (K): HA 2.523 2.523 4.088 -1.565 RESID 459 (K): H 8.203 8.203 8.437 -0.234 RESID 460 (P): HA 3.703 3.703 4.016 -0.313 RESID 461 (Q): HA 3.575 3.575 3.902 -0.327 RESID 461 (Q): H 8.340 8.340 8.589 -0.249 RESID 462 (E): HA 3.936 3.936 4.280 -0.344 RESID 462 (E): H 8.860 8.860 8.696 0.164 RESID 463 (L): HA 4.196 4.196 4.782 -0.586 RESID 463 (L): H 7.395 7.395 7.656 -0.261 N HA C CA CB H RESID 430 (T): ----- -0.133 ----- ----- ----- -0.563 RESID 431 (A): ----- 0.046 ----- ----- ----- 0.152 RESID 432 (V): ----- -0.077 ----- ----- ----- -0.687 RESID 433 (S): ----- 0.092 ----- ----- ----- -0.017 RESID 434 (E): ----- -0.470 ----- ----- ----- 0.068 RESID 435 (W): ----- -0.260 ----- ----- ----- 0.059 RESID 436 (T): ----- -0.253 ----- ----- ----- 0.365 RESID 437 (E): ----- -0.451 ----- ----- ----- -0.168 RESID 438 (Y): ----- -0.148 ----- ----- ----- 0.496 RESID 439 (K): ----- 0.093 ----- ----- ----- -0.462 RESID 440 (T): ----- -0.223 ----- ----- ----- 0.648 RESID 441 (A): ----- -0.106 ----- ----- ----- 0.234 RESID 442 (D): ----- -0.117 ----- ----- ----- -0.224 RESID 443 (G): ----- ----- ----- ----- ----- -0.550 RESID 444 (K): ----- -0.399 ----- ----- ----- -0.204 RESID 445 (T): ----- -0.516 ----- ----- ----- -0.225 RESID 446 (Y): ----- -0.231 ----- ----- ----- 0.164 RESID 447 (Y): ----- -0.452 ----- ----- ----- -0.264 RESID 448 (Y): ----- 0.032 ----- ----- ----- -0.432 RESID 449 (N): ----- -0.343 ----- ----- ----- -0.070 RESID 450 (N): ----- -0.742 ----- ----- ----- -0.763 RESID 451 (R): ----- -0.122 ----- ----- ----- 0.253 RESID 452 (T): ----- -0.808 ----- ----- ----- -0.832 RESID 453 (W): ----- 0.047 ----- ----- ----- 0.116 RESID 454 (E): ----- -0.292 ----- ----- ----- -0.251 RESID 455 (S): ----- 0.014 ----- ----- ----- -0.399 RESID 456 (T): ----- -0.058 ----- ----- ----- 0.575 RESID 457 (W): ----- -0.272 ----- ----- ----- -0.453 RESID 458 (E): ----- -0.516 ----- ----- ----- 0.213 RESID 459 (K): ----- -1.565 ----- ----- ----- -0.234 RESID 460 (P): ----- -0.313 ----- ----- ----- ----- RESID 461 (Q): ----- -0.327 ----- ----- ----- -0.249 RESID 462 (E): ----- -0.344 ----- ----- ----- 0.164 RESID 463 (L): ----- -0.586 ----- ----- ----- -0.261 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 36 Average Difference: 0.277 +/- 0.332 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: 0.398 ppm Count: 34 Average Difference: 0.094 +/- 0.393 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.770 -0.611 RESID 429 (A): H 8.092 8.092 8.091 0.001 RESID 430 (T): HA 4.095 4.095 4.220 -0.125 RESID 430 (T): H 8.044 8.044 8.610 -0.566 RESID 431 (A): HA 4.155 4.155 4.107 0.048 RESID 431 (A): H 8.167 8.167 8.298 -0.131 RESID 432 (V): HA 3.900 3.900 4.157 -0.257 RESID 432 (V): H 8.032 8.032 8.847 -0.815 RESID 433 (S): HA 4.289 4.289 3.983 0.306 RESID 433 (S): H 8.223 8.223 8.137 0.086 RESID 434 (E): HA 3.965 3.965 4.327 -0.362 RESID 434 (E): H 8.644 8.644 8.643 0.001 RESID 435 (W): HA 5.139 5.139 5.384 -0.245 RESID 435 (W): H 8.051 8.051 8.050 0.001 RESID 436 (T): HA 4.343 4.343 4.497 -0.154 RESID 436 (T): H 9.331 9.331 8.853 0.478 RESID 437 (E): HA 4.187 4.187 3.808 0.379 RESID 437 (E): H 8.371 8.371 8.421 -0.050 RESID 438 (Y): HA 4.367 4.367 4.448 -0.081 RESID 438 (Y): H 8.463 8.463 7.922 0.541 RESID 439 (K): HA 5.253 5.253 5.293 -0.040 RESID 439 (K): H 7.992 7.992 8.483 -0.491 RESID 440 (T): HA 4.460 4.460 4.746 -0.286 RESID 440 (T): H 9.072 9.072 8.411 0.661 RESID 441 (A): HA 3.950 3.950 4.071 -0.121 RESID 441 (A): H 9.025 9.025 8.834 0.191 RESID 442 (D): HA 4.459 4.459 4.597 -0.138 RESID 442 (D): H 7.874 7.874 8.389 -0.515 RESID 443 (G): H 7.818 7.818 8.387 -0.569 RESID 444 (K): HA 4.350 4.350 4.787 -0.437 RESID 444 (K): H 7.716 7.716 8.335 -0.619 RESID 445 (T): HA 4.781 4.781 4.827 -0.046 RESID 445 (T): H 8.526 8.526 8.995 -0.469 RESID 446 (Y): HA 4.501 4.501 4.874 -0.373 RESID 446 (Y): H 8.551 8.551 8.811 -0.260 RESID 447 (Y): HA 4.970 4.970 5.138 -0.168 RESID 447 (Y): H 8.668 8.668 9.351 -0.683 RESID 448 (Y): HA 5.408 5.408 5.409 -0.001 RESID 448 (Y): H 9.188 9.188 9.549 -0.361 RESID 449 (N): HA 4.042 4.042 5.222 -1.180 RESID 449 (N): H 8.112 8.112 8.408 -0.296 RESID 450 (N): HA 3.968 3.968 4.935 -0.967 RESID 450 (N): H 8.382 8.382 8.333 0.049 RESID 451 (R): HA 3.975 3.975 3.973 0.002 RESID 451 (R): H 8.316 8.316 7.858 0.458 RESID 452 (T): HA 3.464 3.464 3.913 -0.449 RESID 452 (T): H 7.579 7.579 7.740 -0.161 RESID 453 (W): HA 4.065 4.065 4.179 -0.114 RESID 453 (W): H 7.654 7.654 7.441 0.213 RESID 454 (E): HA 4.170 4.170 4.482 -0.312 RESID 454 (E): H 7.109 7.109 7.208 -0.099 RESID 455 (S): HA 5.831 5.831 5.630 0.201 RESID 455 (S): H 8.288 8.288 8.602 -0.314 RESID 456 (T): HA 4.624 4.624 4.660 -0.036 RESID 456 (T): H 9.146 9.146 9.094 0.052 RESID 457 (W): HA 4.796 4.796 5.194 -0.398 RESID 457 (W): H 8.307 8.307 8.633 -0.326 RESID 458 (E): HA 4.174 4.174 4.393 -0.219 RESID 458 (E): H 8.001 8.001 7.661 0.340 RESID 459 (K): HA 2.523 2.523 3.901 -1.378 RESID 459 (K): H 8.203 8.203 8.126 0.077 RESID 460 (P): HA 3.703 3.703 4.186 -0.483 RESID 461 (Q): HA 3.575 3.575 3.865 -0.290 RESID 461 (Q): H 8.340 8.340 8.701 -0.361 RESID 462 (E): HA 3.936 3.936 4.236 -0.300 RESID 462 (E): H 8.860 8.860 8.551 0.309 RESID 463 (L): HA 4.196 4.196 5.060 -0.864 RESID 463 (L): H 7.395 7.395 8.062 -0.667 N HA C CA CB H RESID 430 (T): ----- -0.125 ----- ----- ----- -0.566 RESID 431 (A): ----- 0.048 ----- ----- ----- -0.131 RESID 432 (V): ----- -0.257 ----- ----- ----- -0.815 RESID 433 (S): ----- 0.306 ----- ----- ----- 0.086 RESID 434 (E): ----- -0.362 ----- ----- ----- 0.001 RESID 435 (W): ----- -0.245 ----- ----- ----- 0.001 RESID 436 (T): ----- -0.154 ----- ----- ----- 0.478 RESID 437 (E): ----- 0.379 ----- ----- ----- -0.050 RESID 438 (Y): ----- -0.081 ----- ----- ----- 0.541 RESID 439 (K): ----- -0.040 ----- ----- ----- -0.491 RESID 440 (T): ----- -0.286 ----- ----- ----- 0.661 RESID 441 (A): ----- -0.121 ----- ----- ----- 0.191 RESID 442 (D): ----- -0.138 ----- ----- ----- -0.515 RESID 443 (G): ----- ----- ----- ----- ----- -0.569 RESID 444 (K): ----- -0.437 ----- ----- ----- -0.619 RESID 445 (T): ----- -0.046 ----- ----- ----- -0.469 RESID 446 (Y): ----- -0.373 ----- ----- ----- -0.260 RESID 447 (Y): ----- -0.168 ----- ----- ----- -0.683 RESID 448 (Y): ----- -0.001 ----- ----- ----- -0.361 RESID 449 (N): ----- -1.180 ----- ----- ----- -0.296 RESID 450 (N): ----- -0.967 ----- ----- ----- 0.049 RESID 451 (R): ----- 0.002 ----- ----- ----- 0.458 RESID 452 (T): ----- -0.449 ----- ----- ----- -0.161 RESID 453 (W): ----- -0.114 ----- ----- ----- 0.213 RESID 454 (E): ----- -0.312 ----- ----- ----- -0.099 RESID 455 (S): ----- 0.201 ----- ----- ----- -0.314 RESID 456 (T): ----- -0.036 ----- ----- ----- 0.052 RESID 457 (W): ----- -0.398 ----- ----- ----- -0.326 RESID 458 (E): ----- -0.219 ----- ----- ----- 0.340 RESID 459 (K): ----- -1.378 ----- ----- ----- 0.077 RESID 460 (P): ----- -0.483 ----- ----- ----- ----- RESID 461 (Q): ----- -0.290 ----- ----- ----- -0.361 RESID 462 (E): ----- -0.300 ----- ----- ----- 0.309 RESID 463 (L): ----- -0.864 ----- ----- ----- -0.667 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 36 Average Difference: 0.258 +/- 0.382 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: 34 Average Difference: 0.126 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.062 0.097 RESID 429 (A): H 8.092 8.092 8.559 -0.467 RESID 430 (T): HA 4.095 4.095 4.317 -0.222 RESID 430 (T): H 8.044 8.044 8.062 -0.018 RESID 431 (A): HA 4.155 4.155 4.097 0.058 RESID 431 (A): H 8.167 8.167 8.193 -0.026 RESID 432 (V): HA 3.900 3.900 3.797 0.103 RESID 432 (V): H 8.032 8.032 7.854 0.178 RESID 433 (S): HA 4.289 4.289 4.195 0.094 RESID 433 (S): H 8.223 8.223 8.632 -0.409 RESID 434 (E): HA 3.965 3.965 4.463 -0.498 RESID 434 (E): H 8.644 8.644 9.017 -0.373 RESID 435 (W): HA 5.139 5.139 5.130 0.009 RESID 435 (W): H 8.051 8.051 7.689 0.362 RESID 436 (T): HA 4.343 4.343 4.612 -0.269 RESID 436 (T): H 9.331 9.331 9.161 0.170 RESID 437 (E): HA 4.187 4.187 4.610 -0.423 RESID 437 (E): H 8.371 8.371 8.598 -0.227 RESID 438 (Y): HA 4.367 4.367 4.486 -0.119 RESID 438 (Y): H 8.463 8.463 8.433 0.030 RESID 439 (K): HA 5.253 5.253 5.152 0.101 RESID 439 (K): H 7.992 7.992 8.471 -0.479 RESID 440 (T): HA 4.460 4.460 4.716 -0.256 RESID 440 (T): H 9.072 9.072 8.569 0.503 RESID 441 (A): HA 3.950 3.950 4.003 -0.053 RESID 441 (A): H 9.025 9.025 8.800 0.225 RESID 442 (D): HA 4.459 4.459 4.562 -0.103 RESID 442 (D): H 7.874 7.874 8.093 -0.219 RESID 443 (G): H 7.818 7.818 8.247 -0.429 RESID 444 (K): HA 4.350 4.350 4.768 -0.418 RESID 444 (K): H 7.716 7.716 8.229 -0.513 RESID 445 (T): HA 4.781 4.781 5.207 -0.426 RESID 445 (T): H 8.526 8.526 8.731 -0.205 RESID 446 (Y): HA 4.501 4.501 4.842 -0.341 RESID 446 (Y): H 8.551 8.551 8.729 -0.178 RESID 447 (Y): HA 4.970 4.970 5.294 -0.324 RESID 447 (Y): H 8.668 8.668 9.206 -0.538 RESID 448 (Y): HA 5.408 5.408 5.546 -0.138 RESID 448 (Y): H 9.188 9.188 9.720 -0.532 RESID 449 (N): HA 4.042 4.042 4.305 -0.263 RESID 449 (N): H 8.112 8.112 8.285 -0.173 RESID 450 (N): HA 3.968 3.968 4.101 -0.133 RESID 450 (N): H 8.382 8.382 8.357 0.025 RESID 451 (R): HA 3.975 3.975 4.207 -0.232 RESID 451 (R): H 8.316 8.316 8.155 0.161 RESID 452 (T): HA 3.464 3.464 4.459 -0.995 RESID 452 (T): H 7.579 7.579 7.538 0.041 RESID 453 (W): HA 4.065 4.065 4.069 -0.004 RESID 453 (W): H 7.654 7.654 8.146 -0.492 RESID 454 (E): HA 4.170 4.170 4.584 -0.414 RESID 454 (E): H 7.109 7.109 7.300 -0.191 RESID 455 (S): HA 5.831 5.831 5.813 0.018 RESID 455 (S): H 8.288 8.288 8.616 -0.328 RESID 456 (T): HA 4.624 4.624 4.696 -0.072 RESID 456 (T): H 9.146 9.146 9.010 0.136 RESID 457 (W): HA 4.796 4.796 5.008 -0.212 RESID 457 (W): H 8.307 8.307 8.758 -0.451 RESID 458 (E): HA 4.174 4.174 4.670 -0.496 RESID 458 (E): H 8.001 8.001 7.623 0.378 RESID 459 (K): HA 2.523 2.523 4.140 -1.617 RESID 459 (K): H 8.203 8.203 8.449 -0.246 RESID 460 (P): HA 3.703 3.703 3.883 -0.180 RESID 461 (Q): HA 3.575 3.575 3.900 -0.325 RESID 461 (Q): H 8.340 8.340 8.496 -0.156 RESID 462 (E): HA 3.936 3.936 4.245 -0.309 RESID 462 (E): H 8.860 8.860 8.327 0.533 RESID 463 (L): HA 4.196 4.196 4.557 -0.361 RESID 463 (L): H 7.395 7.395 7.471 -0.076 N HA C CA CB H RESID 430 (T): ----- -0.222 ----- ----- ----- -0.018 RESID 431 (A): ----- 0.058 ----- ----- ----- -0.026 RESID 432 (V): ----- 0.103 ----- ----- ----- 0.178 RESID 433 (S): ----- 0.094 ----- ----- ----- -0.409 RESID 434 (E): ----- -0.498 ----- ----- ----- -0.373 RESID 435 (W): ----- 0.009 ----- ----- ----- 0.362 RESID 436 (T): ----- -0.269 ----- ----- ----- 0.170 RESID 437 (E): ----- -0.423 ----- ----- ----- -0.227 RESID 438 (Y): ----- -0.119 ----- ----- ----- 0.030 RESID 439 (K): ----- 0.101 ----- ----- ----- -0.479 RESID 440 (T): ----- -0.256 ----- ----- ----- 0.503 RESID 441 (A): ----- -0.053 ----- ----- ----- 0.225 RESID 442 (D): ----- -0.103 ----- ----- ----- -0.219 RESID 443 (G): ----- ----- ----- ----- ----- -0.429 RESID 444 (K): ----- -0.418 ----- ----- ----- -0.513 RESID 445 (T): ----- -0.426 ----- ----- ----- -0.205 RESID 446 (Y): ----- -0.341 ----- ----- ----- -0.178 RESID 447 (Y): ----- -0.324 ----- ----- ----- -0.538 RESID 448 (Y): ----- -0.138 ----- ----- ----- -0.532 RESID 449 (N): ----- -0.263 ----- ----- ----- -0.173 RESID 450 (N): ----- -0.133 ----- ----- ----- 0.025 RESID 451 (R): ----- -0.232 ----- ----- ----- 0.161 RESID 452 (T): ----- -0.995 ----- ----- ----- 0.041 RESID 453 (W): ----- -0.004 ----- ----- ----- -0.492 RESID 454 (E): ----- -0.414 ----- ----- ----- -0.191 RESID 455 (S): ----- 0.018 ----- ----- ----- -0.328 RESID 456 (T): ----- -0.072 ----- ----- ----- 0.136 RESID 457 (W): ----- -0.212 ----- ----- ----- -0.451 RESID 458 (E): ----- -0.496 ----- ----- ----- 0.378 RESID 459 (K): ----- -1.617 ----- ----- ----- -0.246 RESID 460 (P): ----- -0.180 ----- ----- ----- ----- RESID 461 (Q): ----- -0.325 ----- ----- ----- -0.156 RESID 462 (E): ----- -0.309 ----- ----- ----- 0.533 RESID 463 (L): ----- -0.361 ----- ----- ----- -0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 36 Average Difference: 0.238 +/- 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: 0.327 ppm Count: 34 Average Difference: 0.117 +/- 0.310 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.794 -0.635 RESID 429 (A): H 8.092 8.092 8.291 -0.199 RESID 430 (T): HA 4.095 4.095 3.979 0.116 RESID 430 (T): H 8.044 8.044 8.593 -0.549 RESID 431 (A): HA 4.155 4.155 4.556 -0.401 RESID 431 (A): H 8.167 8.167 7.619 0.548 RESID 432 (V): HA 3.900 3.900 4.371 -0.471 RESID 432 (V): H 8.032 8.032 8.205 -0.173 RESID 433 (S): HA 4.289 4.289 4.109 0.180 RESID 433 (S): H 8.223 8.223 9.285 -1.062 RESID 434 (E): HA 3.965 3.965 4.362 -0.397 RESID 434 (E): H 8.644 8.644 9.096 -0.452 RESID 435 (W): HA 5.139 5.139 5.059 0.080 RESID 435 (W): H 8.051 8.051 7.750 0.301 RESID 436 (T): HA 4.343 4.343 4.459 -0.116 RESID 436 (T): H 9.331 9.331 9.001 0.330 RESID 437 (E): HA 4.187 4.187 4.439 -0.252 RESID 437 (E): H 8.371 8.371 8.526 -0.155 RESID 438 (Y): HA 4.367 4.367 4.493 -0.126 RESID 438 (Y): H 8.463 8.463 8.359 0.104 RESID 439 (K): HA 5.253 5.253 5.084 0.169 RESID 439 (K): H 7.992 7.992 8.339 -0.347 RESID 440 (T): HA 4.460 4.460 4.639 -0.179 RESID 440 (T): H 9.072 9.072 8.255 0.817 RESID 441 (A): HA 3.950 3.950 4.036 -0.086 RESID 441 (A): H 9.025 9.025 8.658 0.367 RESID 442 (D): HA 4.459 4.459 4.528 -0.069 RESID 442 (D): H 7.874 7.874 8.064 -0.190 RESID 443 (G): H 7.818 7.818 8.291 -0.473 RESID 444 (K): HA 4.350 4.350 4.724 -0.374 RESID 444 (K): H 7.716 7.716 7.895 -0.179 RESID 445 (T): HA 4.781 4.781 5.166 -0.385 RESID 445 (T): H 8.526 8.526 8.782 -0.256 RESID 446 (Y): HA 4.501 4.501 4.712 -0.211 RESID 446 (Y): H 8.551 8.551 8.650 -0.099 RESID 447 (Y): HA 4.970 4.970 5.221 -0.251 RESID 447 (Y): H 8.668 8.668 9.249 -0.581 RESID 448 (Y): HA 5.408 5.408 5.665 -0.257 RESID 448 (Y): H 9.188 9.188 9.434 -0.246 RESID 449 (N): HA 4.042 4.042 4.571 -0.529 RESID 449 (N): H 8.112 8.112 8.212 -0.100 RESID 450 (N): HA 3.968 3.968 4.267 -0.299 RESID 450 (N): H 8.382 8.382 8.473 -0.091 RESID 451 (R): HA 3.975 3.975 4.214 -0.239 RESID 451 (R): H 8.316 8.316 8.219 0.097 RESID 452 (T): HA 3.464 3.464 4.469 -1.005 RESID 452 (T): H 7.579 7.579 7.529 0.050 RESID 453 (W): HA 4.065 4.065 3.722 0.343 RESID 453 (W): H 7.654 7.654 8.237 -0.583 RESID 454 (E): HA 4.170 4.170 4.515 -0.345 RESID 454 (E): H 7.109 7.109 7.154 -0.045 RESID 455 (S): HA 5.831 5.831 5.694 0.137 RESID 455 (S): H 8.288 8.288 8.577 -0.289 RESID 456 (T): HA 4.624 4.624 4.748 -0.124 RESID 456 (T): H 9.146 9.146 8.873 0.273 RESID 457 (W): HA 4.796 4.796 5.011 -0.215 RESID 457 (W): H 8.307 8.307 8.894 -0.587 RESID 458 (E): HA 4.174 4.174 4.578 -0.404 RESID 458 (E): H 8.001 8.001 7.697 0.304 RESID 459 (K): HA 2.523 2.523 3.667 -1.144 RESID 459 (K): H 8.203 8.203 8.356 -0.153 RESID 460 (P): HA 3.703 3.703 3.857 -0.154 RESID 461 (Q): HA 3.575 3.575 3.883 -0.308 RESID 461 (Q): H 8.340 8.340 8.557 -0.217 RESID 462 (E): HA 3.936 3.936 4.356 -0.420 RESID 462 (E): H 8.860 8.860 8.211 0.649 RESID 463 (L): HA 4.196 4.196 4.627 -0.431 RESID 463 (L): H 7.395 7.395 7.766 -0.371 N HA C CA CB H RESID 430 (T): ----- 0.116 ----- ----- ----- -0.549 RESID 431 (A): ----- -0.401 ----- ----- ----- 0.548 RESID 432 (V): ----- -0.471 ----- ----- ----- -0.173 RESID 433 (S): ----- 0.180 ----- ----- ----- -1.062 RESID 434 (E): ----- -0.397 ----- ----- ----- -0.452 RESID 435 (W): ----- 0.080 ----- ----- ----- 0.301 RESID 436 (T): ----- -0.116 ----- ----- ----- 0.330 RESID 437 (E): ----- -0.252 ----- ----- ----- -0.155 RESID 438 (Y): ----- -0.126 ----- ----- ----- 0.104 RESID 439 (K): ----- 0.169 ----- ----- ----- -0.347 RESID 440 (T): ----- -0.179 ----- ----- ----- 0.817 RESID 441 (A): ----- -0.086 ----- ----- ----- 0.367 RESID 442 (D): ----- -0.069 ----- ----- ----- -0.190 RESID 443 (G): ----- ----- ----- ----- ----- -0.473 RESID 444 (K): ----- -0.374 ----- ----- ----- -0.179 RESID 445 (T): ----- -0.385 ----- ----- ----- -0.256 RESID 446 (Y): ----- -0.211 ----- ----- ----- -0.099 RESID 447 (Y): ----- -0.251 ----- ----- ----- -0.581 RESID 448 (Y): ----- -0.257 ----- ----- ----- -0.246 RESID 449 (N): ----- -0.529 ----- ----- ----- -0.100 RESID 450 (N): ----- -0.299 ----- ----- ----- -0.091 RESID 451 (R): ----- -0.239 ----- ----- ----- 0.097 RESID 452 (T): ----- -1.005 ----- ----- ----- 0.050 RESID 453 (W): ----- 0.343 ----- ----- ----- -0.583 RESID 454 (E): ----- -0.345 ----- ----- ----- -0.045 RESID 455 (S): ----- 0.137 ----- ----- ----- -0.289 RESID 456 (T): ----- -0.124 ----- ----- ----- 0.273 RESID 457 (W): ----- -0.215 ----- ----- ----- -0.587 RESID 458 (E): ----- -0.404 ----- ----- ----- 0.304 RESID 459 (K): ----- -1.144 ----- ----- ----- -0.153 RESID 460 (P): ----- -0.154 ----- ----- ----- ----- RESID 461 (Q): ----- -0.308 ----- ----- ----- -0.217 RESID 462 (E): ----- -0.420 ----- ----- ----- 0.649 RESID 463 (L): ----- -0.431 ----- ----- ----- -0.371 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 36 Average Difference: 0.239 +/- 0.313 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: 0.403 ppm Count: 34 Average Difference: 0.105 +/- 0.395 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 5.024 -0.865 RESID 429 (A): H 8.092 8.092 8.163 -0.071 RESID 430 (T): HA 4.095 4.095 4.456 -0.361 RESID 430 (T): H 8.044 8.044 9.545 -1.501 RESID 431 (A): HA 4.155 4.155 4.536 -0.381 RESID 431 (A): H 8.167 8.167 8.796 -0.629 RESID 432 (V): HA 3.900 3.900 4.471 -0.571 RESID 432 (V): H 8.032 8.032 8.331 -0.299 RESID 433 (S): HA 4.289 4.289 4.199 0.090 RESID 433 (S): H 8.223 8.223 9.028 -0.805 RESID 434 (E): HA 3.965 3.965 4.330 -0.365 RESID 434 (E): H 8.644 8.644 8.078 0.566 RESID 435 (W): HA 5.139 5.139 5.612 -0.473 RESID 435 (W): H 8.051 8.051 8.006 0.045 RESID 436 (T): HA 4.343 4.343 4.616 -0.273 RESID 436 (T): H 9.331 9.331 9.247 0.084 RESID 437 (E): HA 4.187 4.187 5.151 -0.964 RESID 437 (E): H 8.371 8.371 8.394 -0.023 RESID 438 (Y): HA 4.367 4.367 4.494 -0.127 RESID 438 (Y): H 8.463 8.463 7.912 0.551 RESID 439 (K): HA 5.253 5.253 4.853 0.400 RESID 439 (K): H 7.992 7.992 8.475 -0.483 RESID 440 (T): HA 4.460 4.460 4.633 -0.173 RESID 440 (T): H 9.072 9.072 8.233 0.839 RESID 441 (A): HA 3.950 3.950 3.970 -0.020 RESID 441 (A): H 9.025 9.025 8.757 0.268 RESID 442 (D): HA 4.459 4.459 4.590 -0.131 RESID 442 (D): H 7.874 7.874 7.910 -0.036 RESID 443 (G): H 7.818 7.818 8.434 -0.616 RESID 444 (K): HA 4.350 4.350 4.738 -0.388 RESID 444 (K): H 7.716 7.716 8.061 -0.345 RESID 445 (T): HA 4.781 4.781 4.794 -0.013 RESID 445 (T): H 8.526 8.526 8.851 -0.325 RESID 446 (Y): HA 4.501 4.501 4.203 0.298 RESID 446 (Y): H 8.551 8.551 7.802 0.749 RESID 447 (Y): HA 4.970 4.970 4.928 0.042 RESID 447 (Y): H 8.668 8.668 8.839 -0.171 RESID 448 (Y): HA 5.408 5.408 5.608 -0.200 RESID 448 (Y): H 9.188 9.188 9.522 -0.334 RESID 449 (N): HA 4.042 4.042 4.661 -0.619 RESID 449 (N): H 8.112 8.112 8.129 -0.017 RESID 450 (N): HA 3.968 3.968 4.289 -0.321 RESID 450 (N): H 8.382 8.382 8.948 -0.566 RESID 451 (R): HA 3.975 3.975 4.161 -0.186 RESID 451 (R): H 8.316 8.316 7.932 0.384 RESID 452 (T): HA 3.464 3.464 4.477 -1.013 RESID 452 (T): H 7.579 7.579 8.366 -0.787 RESID 453 (W): HA 4.065 4.065 3.922 0.143 RESID 453 (W): H 7.654 7.654 7.518 0.136 RESID 454 (E): HA 4.170 4.170 4.510 -0.340 RESID 454 (E): H 7.109 7.109 7.281 -0.172 RESID 455 (S): HA 5.831 5.831 5.430 0.401 RESID 455 (S): H 8.288 8.288 8.741 -0.453 RESID 456 (T): HA 4.624 4.624 4.670 -0.046 RESID 456 (T): H 9.146 9.146 8.851 0.295 RESID 457 (W): HA 4.796 4.796 5.007 -0.211 RESID 457 (W): H 8.307 8.307 8.684 -0.377 RESID 458 (E): HA 4.174 4.174 4.533 -0.359 RESID 458 (E): H 8.001 8.001 7.636 0.365 RESID 459 (K): HA 2.523 2.523 3.645 -1.122 RESID 459 (K): H 8.203 8.203 8.341 -0.138 RESID 460 (P): HA 3.703 3.703 4.133 -0.430 RESID 461 (Q): HA 3.575 3.575 3.912 -0.337 RESID 461 (Q): H 8.340 8.340 8.634 -0.294 RESID 462 (E): HA 3.936 3.936 4.221 -0.285 RESID 462 (E): H 8.860 8.860 8.179 0.681 RESID 463 (L): HA 4.196 4.196 4.665 -0.469 RESID 463 (L): H 7.395 7.395 7.592 -0.197 N HA C CA CB H RESID 430 (T): ----- -0.361 ----- ----- ----- -1.501 RESID 431 (A): ----- -0.381 ----- ----- ----- -0.629 RESID 432 (V): ----- -0.571 ----- ----- ----- -0.299 RESID 433 (S): ----- 0.090 ----- ----- ----- -0.805 RESID 434 (E): ----- -0.365 ----- ----- ----- 0.566 RESID 435 (W): ----- -0.473 ----- ----- ----- 0.045 RESID 436 (T): ----- -0.273 ----- ----- ----- 0.084 RESID 437 (E): ----- -0.964 ----- ----- ----- -0.023 RESID 438 (Y): ----- -0.127 ----- ----- ----- 0.551 RESID 439 (K): ----- 0.400 ----- ----- ----- -0.483 RESID 440 (T): ----- -0.173 ----- ----- ----- 0.839 RESID 441 (A): ----- -0.020 ----- ----- ----- 0.268 RESID 442 (D): ----- -0.131 ----- ----- ----- -0.036 RESID 443 (G): ----- ----- ----- ----- ----- -0.616 RESID 444 (K): ----- -0.388 ----- ----- ----- -0.345 RESID 445 (T): ----- -0.013 ----- ----- ----- -0.325 RESID 446 (Y): ----- 0.298 ----- ----- ----- 0.749 RESID 447 (Y): ----- 0.042 ----- ----- ----- -0.171 RESID 448 (Y): ----- -0.200 ----- ----- ----- -0.334 RESID 449 (N): ----- -0.619 ----- ----- ----- -0.017 RESID 450 (N): ----- -0.321 ----- ----- ----- -0.566 RESID 451 (R): ----- -0.186 ----- ----- ----- 0.384 RESID 452 (T): ----- -1.013 ----- ----- ----- -0.787 RESID 453 (W): ----- 0.143 ----- ----- ----- 0.136 RESID 454 (E): ----- -0.340 ----- ----- ----- -0.172 RESID 455 (S): ----- 0.401 ----- ----- ----- -0.453 RESID 456 (T): ----- -0.046 ----- ----- ----- 0.295 RESID 457 (W): ----- -0.211 ----- ----- ----- -0.377 RESID 458 (E): ----- -0.359 ----- ----- ----- 0.365 RESID 459 (K): ----- -1.122 ----- ----- ----- -0.138 RESID 460 (P): ----- -0.430 ----- ----- ----- ----- RESID 461 (Q): ----- -0.337 ----- ----- ----- -0.294 RESID 462 (E): ----- -0.285 ----- ----- ----- 0.681 RESID 463 (L): ----- -0.469 ----- ----- ----- -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 36 Average Difference: 0.261 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 34 Average Difference: 0.108 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.547 -0.388 RESID 429 (A): H 8.092 8.092 8.400 -0.308 RESID 430 (T): HA 4.095 4.095 4.289 -0.194 RESID 430 (T): H 8.044 8.044 8.290 -0.246 RESID 431 (A): HA 4.155 4.155 3.993 0.162 RESID 431 (A): H 8.167 8.167 8.731 -0.564 RESID 432 (V): HA 3.900 3.900 4.568 -0.668 RESID 432 (V): H 8.032 8.032 8.155 -0.123 RESID 433 (S): HA 4.289 4.289 4.230 0.059 RESID 433 (S): H 8.223 8.223 8.703 -0.480 RESID 434 (E): HA 3.965 3.965 4.231 -0.266 RESID 434 (E): H 8.644 8.644 8.562 0.082 RESID 435 (W): HA 5.139 5.139 5.275 -0.136 RESID 435 (W): H 8.051 8.051 7.812 0.239 RESID 436 (T): HA 4.343 4.343 4.558 -0.215 RESID 436 (T): H 9.331 9.331 9.046 0.285 RESID 437 (E): HA 4.187 4.187 4.380 -0.193 RESID 437 (E): H 8.371 8.371 8.508 -0.137 RESID 438 (Y): HA 4.367 4.367 4.499 -0.132 RESID 438 (Y): H 8.463 8.463 7.873 0.590 RESID 439 (K): HA 5.253 5.253 5.255 -0.002 RESID 439 (K): H 7.992 7.992 8.414 -0.422 RESID 440 (T): HA 4.460 4.460 4.706 -0.246 RESID 440 (T): H 9.072 9.072 8.472 0.600 RESID 441 (A): HA 3.950 3.950 4.063 -0.113 RESID 441 (A): H 9.025 9.025 8.816 0.209 RESID 442 (D): HA 4.459 4.459 4.594 -0.135 RESID 442 (D): H 7.874 7.874 8.292 -0.418 RESID 443 (G): H 7.818 7.818 8.399 -0.581 RESID 444 (K): HA 4.350 4.350 4.713 -0.363 RESID 444 (K): H 7.716 7.716 8.067 -0.351 RESID 445 (T): HA 4.781 4.781 4.867 -0.086 RESID 445 (T): H 8.526 8.526 8.806 -0.280 RESID 446 (Y): HA 4.501 4.501 4.554 -0.053 RESID 446 (Y): H 8.551 8.551 8.318 0.233 RESID 447 (Y): HA 4.970 4.970 5.074 -0.104 RESID 447 (Y): H 8.668 8.668 8.997 -0.329 RESID 448 (Y): HA 5.408 5.408 5.430 -0.022 RESID 448 (Y): H 9.188 9.188 9.689 -0.501 RESID 449 (N): HA 4.042 4.042 4.450 -0.408 RESID 449 (N): H 8.112 8.112 8.342 -0.230 RESID 450 (N): HA 3.968 3.968 4.125 -0.157 RESID 450 (N): H 8.382 8.382 8.453 -0.071 RESID 451 (R): HA 3.975 3.975 4.213 -0.238 RESID 451 (R): H 8.316 8.316 8.025 0.291 RESID 452 (T): HA 3.464 3.464 4.439 -0.975 RESID 452 (T): H 7.579 7.579 7.655 -0.076 RESID 453 (W): HA 4.065 4.065 4.002 0.063 RESID 453 (W): H 7.654 7.654 7.651 0.003 RESID 454 (E): HA 4.170 4.170 4.562 -0.392 RESID 454 (E): H 7.109 7.109 7.329 -0.220 RESID 455 (S): HA 5.831 5.831 5.560 0.271 RESID 455 (S): H 8.288 8.288 8.740 -0.452 RESID 456 (T): HA 4.624 4.624 4.791 -0.167 RESID 456 (T): H 9.146 9.146 9.119 0.027 RESID 457 (W): HA 4.796 4.796 4.813 -0.017 RESID 457 (W): H 8.307 8.307 8.747 -0.440 RESID 458 (E): HA 4.174 4.174 4.506 -0.332 RESID 458 (E): H 8.001 8.001 8.083 -0.082 RESID 459 (K): HA 2.523 2.523 4.308 -1.785 RESID 459 (K): H 8.203 8.203 8.456 -0.253 RESID 460 (P): HA 3.703 3.703 4.123 -0.420 RESID 461 (Q): HA 3.575 3.575 3.914 -0.339 RESID 461 (Q): H 8.340 8.340 8.526 -0.186 RESID 462 (E): HA 3.936 3.936 4.089 -0.153 RESID 462 (E): H 8.860 8.860 8.336 0.524 RESID 463 (L): HA 4.196 4.196 4.443 -0.247 RESID 463 (L): H 7.395 7.395 7.423 -0.028 N HA C CA CB H RESID 430 (T): ----- -0.194 ----- ----- ----- -0.246 RESID 431 (A): ----- 0.162 ----- ----- ----- -0.564 RESID 432 (V): ----- -0.668 ----- ----- ----- -0.123 RESID 433 (S): ----- 0.059 ----- ----- ----- -0.480 RESID 434 (E): ----- -0.266 ----- ----- ----- 0.082 RESID 435 (W): ----- -0.136 ----- ----- ----- 0.239 RESID 436 (T): ----- -0.215 ----- ----- ----- 0.285 RESID 437 (E): ----- -0.193 ----- ----- ----- -0.137 RESID 438 (Y): ----- -0.132 ----- ----- ----- 0.590 RESID 439 (K): ----- -0.002 ----- ----- ----- -0.422 RESID 440 (T): ----- -0.246 ----- ----- ----- 0.600 RESID 441 (A): ----- -0.113 ----- ----- ----- 0.209 RESID 442 (D): ----- -0.135 ----- ----- ----- -0.418 RESID 443 (G): ----- ----- ----- ----- ----- -0.581 RESID 444 (K): ----- -0.363 ----- ----- ----- -0.351 RESID 445 (T): ----- -0.086 ----- ----- ----- -0.280 RESID 446 (Y): ----- -0.053 ----- ----- ----- 0.233 RESID 447 (Y): ----- -0.104 ----- ----- ----- -0.329 RESID 448 (Y): ----- -0.022 ----- ----- ----- -0.501 RESID 449 (N): ----- -0.408 ----- ----- ----- -0.230 RESID 450 (N): ----- -0.157 ----- ----- ----- -0.071 RESID 451 (R): ----- -0.238 ----- ----- ----- 0.291 RESID 452 (T): ----- -0.975 ----- ----- ----- -0.076 RESID 453 (W): ----- 0.063 ----- ----- ----- 0.003 RESID 454 (E): ----- -0.392 ----- ----- ----- -0.220 RESID 455 (S): ----- 0.271 ----- ----- ----- -0.452 RESID 456 (T): ----- -0.167 ----- ----- ----- 0.027 RESID 457 (W): ----- -0.017 ----- ----- ----- -0.440 RESID 458 (E): ----- -0.332 ----- ----- ----- -0.082 RESID 459 (K): ----- -1.785 ----- ----- ----- -0.253 RESID 460 (P): ----- -0.420 ----- ----- ----- ----- RESID 461 (Q): ----- -0.339 ----- ----- ----- -0.186 RESID 462 (E): ----- -0.153 ----- ----- ----- 0.524 RESID 463 (L): ----- -0.247 ----- ----- ----- -0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 36 Average Difference: 0.225 +/- 0.362 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: 0.339 ppm Count: 34 Average Difference: 0.109 +/- 0.326 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.553 -0.394 RESID 429 (A): H 8.092 8.092 8.434 -0.342 RESID 430 (T): HA 4.095 4.095 4.271 -0.176 RESID 430 (T): H 8.044 8.044 7.854 0.190 RESID 431 (A): HA 4.155 4.155 4.303 -0.148 RESID 431 (A): H 8.167 8.167 7.417 0.750 RESID 432 (V): HA 3.900 3.900 4.043 -0.143 RESID 432 (V): H 8.032 8.032 9.239 -1.207 RESID 433 (S): HA 4.289 4.289 4.147 0.142 RESID 433 (S): H 8.223 8.223 8.982 -0.759 RESID 434 (E): HA 3.965 3.965 4.259 -0.294 RESID 434 (E): H 8.644 8.644 8.445 0.199 RESID 435 (W): HA 5.139 5.139 5.299 -0.160 RESID 435 (W): H 8.051 8.051 7.891 0.160 RESID 436 (T): HA 4.343 4.343 4.550 -0.207 RESID 436 (T): H 9.331 9.331 9.031 0.300 RESID 437 (E): HA 4.187 4.187 4.567 -0.380 RESID 437 (E): H 8.371 8.371 8.467 -0.096 RESID 438 (Y): HA 4.367 4.367 4.583 -0.216 RESID 438 (Y): H 8.463 8.463 8.069 0.394 RESID 439 (K): HA 5.253 5.253 5.373 -0.120 RESID 439 (K): H 7.992 7.992 8.585 -0.593 RESID 440 (T): HA 4.460 4.460 4.721 -0.261 RESID 440 (T): H 9.072 9.072 8.825 0.247 RESID 441 (A): HA 3.950 3.950 4.077 -0.127 RESID 441 (A): H 9.025 9.025 8.874 0.151 RESID 442 (D): HA 4.459 4.459 4.566 -0.107 RESID 442 (D): H 7.874 7.874 8.101 -0.227 RESID 443 (G): H 7.818 7.818 8.376 -0.558 RESID 444 (K): HA 4.350 4.350 4.735 -0.385 RESID 444 (K): H 7.716 7.716 7.916 -0.200 RESID 445 (T): HA 4.781 4.781 5.016 -0.235 RESID 445 (T): H 8.526 8.526 8.872 -0.346 RESID 446 (Y): HA 4.501 4.501 4.605 -0.104 RESID 446 (Y): H 8.551 8.551 8.489 0.062 RESID 447 (Y): HA 4.970 4.970 5.138 -0.168 RESID 447 (Y): H 8.668 8.668 8.992 -0.324 RESID 448 (Y): HA 5.408 5.408 5.621 -0.213 RESID 448 (Y): H 9.188 9.188 9.584 -0.396 RESID 449 (N): HA 4.042 4.042 4.480 -0.438 RESID 449 (N): H 8.112 8.112 8.370 -0.258 RESID 450 (N): HA 3.968 3.968 4.496 -0.528 RESID 450 (N): H 8.382 8.382 8.745 -0.363 RESID 451 (R): HA 3.975 3.975 4.087 -0.112 RESID 451 (R): H 8.316 8.316 8.084 0.232 RESID 452 (T): HA 3.464 3.464 4.157 -0.693 RESID 452 (T): H 7.579 7.579 7.385 0.194 RESID 453 (W): HA 4.065 4.065 3.821 0.244 RESID 453 (W): H 7.654 7.654 8.103 -0.449 RESID 454 (E): HA 4.170 4.170 4.556 -0.386 RESID 454 (E): H 7.109 7.109 7.197 -0.088 RESID 455 (S): HA 5.831 5.831 5.641 0.190 RESID 455 (S): H 8.288 8.288 8.620 -0.332 RESID 456 (T): HA 4.624 4.624 4.670 -0.046 RESID 456 (T): H 9.146 9.146 8.813 0.333 RESID 457 (W): HA 4.796 4.796 4.848 -0.052 RESID 457 (W): H 8.307 8.307 8.814 -0.507 RESID 458 (E): HA 4.174 4.174 4.663 -0.489 RESID 458 (E): H 8.001 8.001 7.536 0.465 RESID 459 (K): HA 2.523 2.523 4.457 -1.934 RESID 459 (K): H 8.203 8.203 8.543 -0.340 RESID 460 (P): HA 3.703 3.703 4.125 -0.422 RESID 461 (Q): HA 3.575 3.575 3.914 -0.339 RESID 461 (Q): H 8.340 8.340 8.669 -0.329 RESID 462 (E): HA 3.936 3.936 4.163 -0.227 RESID 462 (E): H 8.860 8.860 8.456 0.404 RESID 463 (L): HA 4.196 4.196 4.522 -0.326 RESID 463 (L): H 7.395 7.395 7.514 -0.119 N HA C CA CB H RESID 430 (T): ----- -0.176 ----- ----- ----- 0.190 RESID 431 (A): ----- -0.148 ----- ----- ----- 0.750 RESID 432 (V): ----- -0.143 ----- ----- ----- -1.207 RESID 433 (S): ----- 0.142 ----- ----- ----- -0.759 RESID 434 (E): ----- -0.294 ----- ----- ----- 0.199 RESID 435 (W): ----- -0.160 ----- ----- ----- 0.160 RESID 436 (T): ----- -0.207 ----- ----- ----- 0.300 RESID 437 (E): ----- -0.380 ----- ----- ----- -0.096 RESID 438 (Y): ----- -0.216 ----- ----- ----- 0.394 RESID 439 (K): ----- -0.120 ----- ----- ----- -0.593 RESID 440 (T): ----- -0.261 ----- ----- ----- 0.247 RESID 441 (A): ----- -0.127 ----- ----- ----- 0.151 RESID 442 (D): ----- -0.107 ----- ----- ----- -0.227 RESID 443 (G): ----- ----- ----- ----- ----- -0.558 RESID 444 (K): ----- -0.385 ----- ----- ----- -0.200 RESID 445 (T): ----- -0.235 ----- ----- ----- -0.346 RESID 446 (Y): ----- -0.104 ----- ----- ----- 0.062 RESID 447 (Y): ----- -0.168 ----- ----- ----- -0.324 RESID 448 (Y): ----- -0.213 ----- ----- ----- -0.396 RESID 449 (N): ----- -0.438 ----- ----- ----- -0.258 RESID 450 (N): ----- -0.528 ----- ----- ----- -0.363 RESID 451 (R): ----- -0.112 ----- ----- ----- 0.232 RESID 452 (T): ----- -0.693 ----- ----- ----- 0.194 RESID 453 (W): ----- 0.244 ----- ----- ----- -0.449 RESID 454 (E): ----- -0.386 ----- ----- ----- -0.088 RESID 455 (S): ----- 0.190 ----- ----- ----- -0.332 RESID 456 (T): ----- -0.046 ----- ----- ----- 0.333 RESID 457 (W): ----- -0.052 ----- ----- ----- -0.507 RESID 458 (E): ----- -0.489 ----- ----- ----- 0.465 RESID 459 (K): ----- -1.934 ----- ----- ----- -0.340 RESID 460 (P): ----- -0.422 ----- ----- ----- ----- RESID 461 (Q): ----- -0.339 ----- ----- ----- -0.329 RESID 462 (E): ----- -0.227 ----- ----- ----- 0.404 RESID 463 (L): ----- -0.326 ----- ----- ----- -0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 36 Average Difference: 0.251 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 34 Average Difference: 0.110 +/- 0.407 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.792 -0.633 RESID 429 (A): H 8.092 8.092 8.247 -0.155 RESID 430 (T): HA 4.095 4.095 4.401 -0.306 RESID 430 (T): H 8.044 8.044 8.336 -0.292 RESID 431 (A): HA 4.155 4.155 4.464 -0.309 RESID 431 (A): H 8.167 8.167 7.540 0.627 RESID 432 (V): HA 3.900 3.900 4.513 -0.613 RESID 432 (V): H 8.032 8.032 8.189 -0.157 RESID 433 (S): HA 4.289 4.289 4.141 0.148 RESID 433 (S): H 8.223 8.223 9.116 -0.893 RESID 434 (E): HA 3.965 3.965 4.362 -0.397 RESID 434 (E): H 8.644 8.644 9.279 -0.635 RESID 435 (W): HA 5.139 5.139 5.171 -0.032 RESID 435 (W): H 8.051 8.051 7.602 0.449 RESID 436 (T): HA 4.343 4.343 4.657 -0.314 RESID 436 (T): H 9.331 9.331 9.086 0.245 RESID 437 (E): HA 4.187 4.187 4.441 -0.254 RESID 437 (E): H 8.371 8.371 8.682 -0.311 RESID 438 (Y): HA 4.367 4.367 4.466 -0.099 RESID 438 (Y): H 8.463 8.463 7.984 0.479 RESID 439 (K): HA 5.253 5.253 5.346 -0.093 RESID 439 (K): H 7.992 7.992 8.400 -0.408 RESID 440 (T): HA 4.460 4.460 4.765 -0.305 RESID 440 (T): H 9.072 9.072 8.650 0.422 RESID 441 (A): HA 3.950 3.950 4.046 -0.096 RESID 441 (A): H 9.025 9.025 8.875 0.150 RESID 442 (D): HA 4.459 4.459 4.570 -0.111 RESID 442 (D): H 7.874 7.874 8.090 -0.216 RESID 443 (G): H 7.818 7.818 8.286 -0.468 RESID 444 (K): HA 4.350 4.350 4.745 -0.395 RESID 444 (K): H 7.716 7.716 7.756 -0.040 RESID 445 (T): HA 4.781 4.781 5.092 -0.311 RESID 445 (T): H 8.526 8.526 8.799 -0.273 RESID 446 (Y): HA 4.501 4.501 4.667 -0.166 RESID 446 (Y): H 8.551 8.551 8.546 0.005 RESID 447 (Y): HA 4.970 4.970 5.155 -0.185 RESID 447 (Y): H 8.668 8.668 9.097 -0.429 RESID 448 (Y): HA 5.408 5.408 5.306 0.102 RESID 448 (Y): H 9.188 9.188 9.685 -0.497 RESID 449 (N): HA 4.042 4.042 4.304 -0.262 RESID 449 (N): H 8.112 8.112 8.236 -0.124 RESID 450 (N): HA 3.968 3.968 4.146 -0.178 RESID 450 (N): H 8.382 8.382 8.365 0.017 RESID 451 (R): HA 3.975 3.975 4.283 -0.308 RESID 451 (R): H 8.316 8.316 7.932 0.384 RESID 452 (T): HA 3.464 3.464 4.411 -0.947 RESID 452 (T): H 7.579 7.579 8.508 -0.929 RESID 453 (W): HA 4.065 4.065 3.880 0.185 RESID 453 (W): H 7.654 7.654 7.819 -0.165 RESID 454 (E): HA 4.170 4.170 4.572 -0.402 RESID 454 (E): H 7.109 7.109 7.295 -0.186 RESID 455 (S): HA 5.831 5.831 5.470 0.361 RESID 455 (S): H 8.288 8.288 8.852 -0.564 RESID 456 (T): HA 4.624 4.624 4.768 -0.144 RESID 456 (T): H 9.146 9.146 9.002 0.144 RESID 457 (W): HA 4.796 4.796 4.973 -0.177 RESID 457 (W): H 8.307 8.307 8.810 -0.503 RESID 458 (E): HA 4.174 4.174 4.625 -0.451 RESID 458 (E): H 8.001 8.001 7.652 0.349 RESID 459 (K): HA 2.523 2.523 4.077 -1.554 RESID 459 (K): H 8.203 8.203 8.412 -0.209 RESID 460 (P): HA 3.703 3.703 3.815 -0.112 RESID 461 (Q): HA 3.575 3.575 3.936 -0.361 RESID 461 (Q): H 8.340 8.340 8.605 -0.265 RESID 462 (E): HA 3.936 3.936 4.220 -0.284 RESID 462 (E): H 8.860 8.860 8.551 0.309 RESID 463 (L): HA 4.196 4.196 4.524 -0.328 RESID 463 (L): H 7.395 7.395 7.398 -0.003 N HA C CA CB H RESID 430 (T): ----- -0.306 ----- ----- ----- -0.292 RESID 431 (A): ----- -0.309 ----- ----- ----- 0.627 RESID 432 (V): ----- -0.613 ----- ----- ----- -0.157 RESID 433 (S): ----- 0.148 ----- ----- ----- -0.893 RESID 434 (E): ----- -0.397 ----- ----- ----- -0.635 RESID 435 (W): ----- -0.032 ----- ----- ----- 0.449 RESID 436 (T): ----- -0.314 ----- ----- ----- 0.245 RESID 437 (E): ----- -0.254 ----- ----- ----- -0.311 RESID 438 (Y): ----- -0.099 ----- ----- ----- 0.479 RESID 439 (K): ----- -0.093 ----- ----- ----- -0.408 RESID 440 (T): ----- -0.305 ----- ----- ----- 0.422 RESID 441 (A): ----- -0.096 ----- ----- ----- 0.150 RESID 442 (D): ----- -0.111 ----- ----- ----- -0.216 RESID 443 (G): ----- ----- ----- ----- ----- -0.468 RESID 444 (K): ----- -0.395 ----- ----- ----- -0.040 RESID 445 (T): ----- -0.311 ----- ----- ----- -0.273 RESID 446 (Y): ----- -0.166 ----- ----- ----- 0.005 RESID 447 (Y): ----- -0.185 ----- ----- ----- -0.429 RESID 448 (Y): ----- 0.102 ----- ----- ----- -0.497 RESID 449 (N): ----- -0.262 ----- ----- ----- -0.124 RESID 450 (N): ----- -0.178 ----- ----- ----- 0.017 RESID 451 (R): ----- -0.308 ----- ----- ----- 0.384 RESID 452 (T): ----- -0.947 ----- ----- ----- -0.929 RESID 453 (W): ----- 0.185 ----- ----- ----- -0.165 RESID 454 (E): ----- -0.402 ----- ----- ----- -0.186 RESID 455 (S): ----- 0.361 ----- ----- ----- -0.564 RESID 456 (T): ----- -0.144 ----- ----- ----- 0.144 RESID 457 (W): ----- -0.177 ----- ----- ----- -0.503 RESID 458 (E): ----- -0.451 ----- ----- ----- 0.349 RESID 459 (K): ----- -1.554 ----- ----- ----- -0.209 RESID 460 (P): ----- -0.112 ----- ----- ----- ----- RESID 461 (Q): ----- -0.361 ----- ----- ----- -0.265 RESID 462 (E): ----- -0.284 ----- ----- ----- 0.309 RESID 463 (L): ----- -0.328 ----- ----- ----- -0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 36 Average Difference: 0.254 +/- 0.339 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: 34 Average Difference: 0.122 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.626 -0.467 RESID 429 (A): H 8.092 8.092 8.211 -0.119 RESID 430 (T): HA 4.095 4.095 4.309 -0.214 RESID 430 (T): H 8.044 8.044 8.498 -0.454 RESID 431 (A): HA 4.155 4.155 4.637 -0.482 RESID 431 (A): H 8.167 8.167 7.600 0.567 RESID 432 (V): HA 3.900 3.900 3.846 0.054 RESID 432 (V): H 8.032 8.032 8.857 -0.825 RESID 433 (S): HA 4.289 4.289 4.156 0.133 RESID 433 (S): H 8.223 8.223 8.453 -0.230 RESID 434 (E): HA 3.965 3.965 4.298 -0.333 RESID 434 (E): H 8.644 8.644 8.284 0.360 RESID 435 (W): HA 5.139 5.139 5.447 -0.308 RESID 435 (W): H 8.051 8.051 7.790 0.261 RESID 436 (T): HA 4.343 4.343 4.599 -0.256 RESID 436 (T): H 9.331 9.331 9.078 0.253 RESID 437 (E): HA 4.187 4.187 4.388 -0.201 RESID 437 (E): H 8.371 8.371 8.496 -0.125 RESID 438 (Y): HA 4.367 4.367 4.436 -0.069 RESID 438 (Y): H 8.463 8.463 7.958 0.505 RESID 439 (K): HA 5.253 5.253 4.878 0.375 RESID 439 (K): H 7.992 7.992 8.416 -0.424 RESID 440 (T): HA 4.460 4.460 4.742 -0.282 RESID 440 (T): H 9.072 9.072 8.419 0.653 RESID 441 (A): HA 3.950 3.950 4.056 -0.106 RESID 441 (A): H 9.025 9.025 8.809 0.216 RESID 442 (D): HA 4.459 4.459 4.558 -0.099 RESID 442 (D): H 7.874 7.874 8.040 -0.166 RESID 443 (G): H 7.818 7.818 8.268 -0.450 RESID 444 (K): HA 4.350 4.350 4.747 -0.397 RESID 444 (K): H 7.716 7.716 8.228 -0.512 RESID 445 (T): HA 4.781 4.781 4.782 -0.001 RESID 445 (T): H 8.526 8.526 8.819 -0.293 RESID 446 (Y): HA 4.501 4.501 4.611 -0.110 RESID 446 (Y): H 8.551 8.551 8.252 0.299 RESID 447 (Y): HA 4.970 4.970 5.133 -0.163 RESID 447 (Y): H 8.668 8.668 9.064 -0.396 RESID 448 (Y): HA 5.408 5.408 5.320 0.088 RESID 448 (Y): H 9.188 9.188 9.638 -0.450 RESID 449 (N): HA 4.042 4.042 5.006 -0.964 RESID 449 (N): H 8.112 8.112 8.475 -0.363 RESID 450 (N): HA 3.968 3.968 4.503 -0.535 RESID 450 (N): H 8.382 8.382 8.194 0.188 RESID 451 (R): HA 3.975 3.975 4.342 -0.367 RESID 451 (R): H 8.316 8.316 7.746 0.570 RESID 452 (T): HA 3.464 3.464 4.439 -0.975 RESID 452 (T): H 7.579 7.579 8.587 -1.008 RESID 453 (W): HA 4.065 4.065 3.906 0.159 RESID 453 (W): H 7.654 7.654 7.918 -0.265 RESID 454 (E): HA 4.170 4.170 4.423 -0.253 RESID 454 (E): H 7.109 7.109 7.312 -0.203 RESID 455 (S): HA 5.831 5.831 5.450 0.381 RESID 455 (S): H 8.288 8.288 8.547 -0.259 RESID 456 (T): HA 4.624 4.624 4.735 -0.111 RESID 456 (T): H 9.146 9.146 8.813 0.333 RESID 457 (W): HA 4.796 4.796 4.998 -0.202 RESID 457 (W): H 8.307 8.307 8.774 -0.467 RESID 458 (E): HA 4.174 4.174 4.638 -0.464 RESID 458 (E): H 8.001 8.001 7.687 0.314 RESID 459 (K): HA 2.523 2.523 3.879 -1.356 RESID 459 (K): H 8.203 8.203 8.475 -0.272 RESID 460 (P): HA 3.703 3.703 3.972 -0.269 RESID 461 (Q): HA 3.575 3.575 3.911 -0.336 RESID 461 (Q): H 8.340 8.340 8.670 -0.330 RESID 462 (E): HA 3.936 3.936 4.217 -0.281 RESID 462 (E): H 8.860 8.860 8.386 0.474 RESID 463 (L): HA 4.196 4.196 4.914 -0.718 RESID 463 (L): H 7.395 7.395 7.673 -0.278 N HA C CA CB H RESID 430 (T): ----- -0.214 ----- ----- ----- -0.454 RESID 431 (A): ----- -0.482 ----- ----- ----- 0.567 RESID 432 (V): ----- 0.054 ----- ----- ----- -0.825 RESID 433 (S): ----- 0.133 ----- ----- ----- -0.230 RESID 434 (E): ----- -0.333 ----- ----- ----- 0.360 RESID 435 (W): ----- -0.308 ----- ----- ----- 0.261 RESID 436 (T): ----- -0.256 ----- ----- ----- 0.253 RESID 437 (E): ----- -0.201 ----- ----- ----- -0.125 RESID 438 (Y): ----- -0.069 ----- ----- ----- 0.505 RESID 439 (K): ----- 0.375 ----- ----- ----- -0.424 RESID 440 (T): ----- -0.282 ----- ----- ----- 0.653 RESID 441 (A): ----- -0.106 ----- ----- ----- 0.216 RESID 442 (D): ----- -0.099 ----- ----- ----- -0.166 RESID 443 (G): ----- ----- ----- ----- ----- -0.450 RESID 444 (K): ----- -0.397 ----- ----- ----- -0.512 RESID 445 (T): ----- -0.001 ----- ----- ----- -0.293 RESID 446 (Y): ----- -0.110 ----- ----- ----- 0.299 RESID 447 (Y): ----- -0.163 ----- ----- ----- -0.396 RESID 448 (Y): ----- 0.088 ----- ----- ----- -0.450 RESID 449 (N): ----- -0.964 ----- ----- ----- -0.363 RESID 450 (N): ----- -0.535 ----- ----- ----- 0.188 RESID 451 (R): ----- -0.367 ----- ----- ----- 0.570 RESID 452 (T): ----- -0.975 ----- ----- ----- -1.008 RESID 453 (W): ----- 0.159 ----- ----- ----- -0.265 RESID 454 (E): ----- -0.253 ----- ----- ----- -0.203 RESID 455 (S): ----- 0.381 ----- ----- ----- -0.259 RESID 456 (T): ----- -0.111 ----- ----- ----- 0.333 RESID 457 (W): ----- -0.202 ----- ----- ----- -0.467 RESID 458 (E): ----- -0.464 ----- ----- ----- 0.314 RESID 459 (K): ----- -1.356 ----- ----- ----- -0.272 RESID 460 (P): ----- -0.269 ----- ----- ----- ----- RESID 461 (Q): ----- -0.336 ----- ----- ----- -0.330 RESID 462 (E): ----- -0.281 ----- ----- ----- 0.474 RESID 463 (L): ----- -0.718 ----- ----- ----- -0.278 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 36 Average Difference: 0.249 +/- 0.364 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: 0.423 ppm Count: 34 Average Difference: 0.085 +/- 0.421 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.943 -0.784 RESID 429 (A): H 8.092 8.092 8.125 -0.033 RESID 430 (T): HA 4.095 4.095 3.995 0.100 RESID 430 (T): H 8.044 8.044 8.580 -0.536 RESID 431 (A): HA 4.155 4.155 4.488 -0.333 RESID 431 (A): H 8.167 8.167 7.442 0.725 RESID 432 (V): HA 3.900 3.900 4.388 -0.488 RESID 432 (V): H 8.032 8.032 8.069 -0.037 RESID 433 (S): HA 4.289 4.289 4.110 0.179 RESID 433 (S): H 8.223 8.223 9.062 -0.839 RESID 434 (E): HA 3.965 3.965 4.239 -0.274 RESID 434 (E): H 8.644 8.644 8.716 -0.072 RESID 435 (W): HA 5.139 5.139 5.375 -0.236 RESID 435 (W): H 8.051 8.051 7.708 0.343 RESID 436 (T): HA 4.343 4.343 4.535 -0.192 RESID 436 (T): H 9.331 9.331 9.028 0.303 RESID 437 (E): HA 4.187 4.187 4.468 -0.281 RESID 437 (E): H 8.371 8.371 8.505 -0.134 RESID 438 (Y): HA 4.367 4.367 4.502 -0.135 RESID 438 (Y): H 8.463 8.463 7.934 0.529 RESID 439 (K): HA 5.253 5.253 5.135 0.118 RESID 439 (K): H 7.992 7.992 8.273 -0.281 RESID 440 (T): HA 4.460 4.460 4.788 -0.328 RESID 440 (T): H 9.072 9.072 8.817 0.255 RESID 441 (A): HA 3.950 3.950 4.002 -0.052 RESID 441 (A): H 9.025 9.025 8.799 0.226 RESID 442 (D): HA 4.459 4.459 4.549 -0.090 RESID 442 (D): H 7.874 7.874 8.049 -0.175 RESID 443 (G): H 7.818 7.818 8.401 -0.583 RESID 444 (K): HA 4.350 4.350 4.733 -0.383 RESID 444 (K): H 7.716 7.716 7.860 -0.144 RESID 445 (T): HA 4.781 4.781 4.780 0.001 RESID 445 (T): H 8.526 8.526 8.857 -0.331 RESID 446 (Y): HA 4.501 4.501 4.269 0.232 RESID 446 (Y): H 8.551 8.551 8.442 0.109 RESID 447 (Y): HA 4.970 4.970 4.972 -0.002 RESID 447 (Y): H 8.668 8.668 8.597 0.071 RESID 448 (Y): HA 5.408 5.408 5.160 0.248 RESID 448 (Y): H 9.188 9.188 9.580 -0.392 RESID 449 (N): HA 4.042 4.042 4.457 -0.415 RESID 449 (N): H 8.112 8.112 8.259 -0.147 RESID 450 (N): HA 3.968 3.968 4.094 -0.126 RESID 450 (N): H 8.382 8.382 8.661 -0.279 RESID 451 (R): HA 3.975 3.975 4.193 -0.218 RESID 451 (R): H 8.316 8.316 7.498 0.818 RESID 452 (T): HA 3.464 3.464 4.467 -1.003 RESID 452 (T): H 7.579 7.579 8.416 -0.837 RESID 453 (W): HA 4.065 4.065 3.880 0.185 RESID 453 (W): H 7.654 7.654 7.800 -0.146 RESID 454 (E): HA 4.170 4.170 4.563 -0.393 RESID 454 (E): H 7.109 7.109 7.327 -0.218 RESID 455 (S): HA 5.831 5.831 5.892 -0.061 RESID 455 (S): H 8.288 8.288 8.717 -0.429 RESID 456 (T): HA 4.624 4.624 4.612 0.012 RESID 456 (T): H 9.146 9.146 8.832 0.314 RESID 457 (W): HA 4.796 4.796 4.784 0.012 RESID 457 (W): H 8.307 8.307 8.589 -0.282 RESID 458 (E): HA 4.174 4.174 4.410 -0.236 RESID 458 (E): H 8.001 8.001 7.583 0.418 RESID 459 (K): HA 2.523 2.523 4.412 -1.889 RESID 459 (K): H 8.203 8.203 8.384 -0.181 RESID 460 (P): HA 3.703 3.703 4.224 -0.521 RESID 461 (Q): HA 3.575 3.575 3.933 -0.358 RESID 461 (Q): H 8.340 8.340 8.632 -0.292 RESID 462 (E): HA 3.936 3.936 4.180 -0.244 RESID 462 (E): H 8.860 8.860 8.628 0.232 RESID 463 (L): HA 4.196 4.196 4.399 -0.203 RESID 463 (L): H 7.395 7.395 7.538 -0.143 N HA C CA CB H RESID 430 (T): ----- 0.100 ----- ----- ----- -0.536 RESID 431 (A): ----- -0.333 ----- ----- ----- 0.725 RESID 432 (V): ----- -0.488 ----- ----- ----- -0.037 RESID 433 (S): ----- 0.179 ----- ----- ----- -0.839 RESID 434 (E): ----- -0.274 ----- ----- ----- -0.072 RESID 435 (W): ----- -0.236 ----- ----- ----- 0.343 RESID 436 (T): ----- -0.192 ----- ----- ----- 0.303 RESID 437 (E): ----- -0.281 ----- ----- ----- -0.134 RESID 438 (Y): ----- -0.135 ----- ----- ----- 0.529 RESID 439 (K): ----- 0.118 ----- ----- ----- -0.281 RESID 440 (T): ----- -0.328 ----- ----- ----- 0.255 RESID 441 (A): ----- -0.052 ----- ----- ----- 0.226 RESID 442 (D): ----- -0.090 ----- ----- ----- -0.175 RESID 443 (G): ----- ----- ----- ----- ----- -0.583 RESID 444 (K): ----- -0.383 ----- ----- ----- -0.144 RESID 445 (T): ----- 0.001 ----- ----- ----- -0.331 RESID 446 (Y): ----- 0.232 ----- ----- ----- 0.109 RESID 447 (Y): ----- -0.002 ----- ----- ----- 0.071 RESID 448 (Y): ----- 0.248 ----- ----- ----- -0.392 RESID 449 (N): ----- -0.415 ----- ----- ----- -0.147 RESID 450 (N): ----- -0.126 ----- ----- ----- -0.279 RESID 451 (R): ----- -0.218 ----- ----- ----- 0.818 RESID 452 (T): ----- -1.003 ----- ----- ----- -0.837 RESID 453 (W): ----- 0.185 ----- ----- ----- -0.146 RESID 454 (E): ----- -0.393 ----- ----- ----- -0.218 RESID 455 (S): ----- -0.061 ----- ----- ----- -0.429 RESID 456 (T): ----- 0.012 ----- ----- ----- 0.314 RESID 457 (W): ----- 0.012 ----- ----- ----- -0.282 RESID 458 (E): ----- -0.236 ----- ----- ----- 0.418 RESID 459 (K): ----- -1.889 ----- ----- ----- -0.181 RESID 460 (P): ----- -0.521 ----- ----- ----- ----- RESID 461 (Q): ----- -0.358 ----- ----- ----- -0.292 RESID 462 (E): ----- -0.244 ----- ----- ----- 0.232 RESID 463 (L): ----- -0.203 ----- ----- ----- -0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 36 Average Difference: 0.221 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 34 Average Difference: 0.064 +/- 0.390 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.715 -0.556 RESID 429 (A): H 8.092 8.092 8.167 -0.075 RESID 430 (T): HA 4.095 4.095 4.358 -0.263 RESID 430 (T): H 8.044 8.044 8.416 -0.372 RESID 431 (A): HA 4.155 4.155 4.457 -0.302 RESID 431 (A): H 8.167 8.167 7.580 0.587 RESID 432 (V): HA 3.900 3.900 4.370 -0.470 RESID 432 (V): H 8.032 8.032 8.465 -0.433 RESID 433 (S): HA 4.289 4.289 4.215 0.074 RESID 433 (S): H 8.223 8.223 9.088 -0.865 RESID 434 (E): HA 3.965 3.965 4.418 -0.453 RESID 434 (E): H 8.644 8.644 9.254 -0.610 RESID 435 (W): HA 5.139 5.139 5.458 -0.319 RESID 435 (W): H 8.051 8.051 7.711 0.340 RESID 436 (T): HA 4.343 4.343 4.780 -0.437 RESID 436 (T): H 9.331 9.331 8.939 0.392 RESID 437 (E): HA 4.187 4.187 5.070 -0.883 RESID 437 (E): H 8.371 8.371 8.587 -0.216 RESID 438 (Y): HA 4.367 4.367 4.521 -0.154 RESID 438 (Y): H 8.463 8.463 8.208 0.255 RESID 439 (K): HA 5.253 5.253 4.898 0.355 RESID 439 (K): H 7.992 7.992 8.508 -0.516 RESID 440 (T): HA 4.460 4.460 4.626 -0.166 RESID 440 (T): H 9.072 9.072 8.505 0.567 RESID 441 (A): HA 3.950 3.950 4.059 -0.109 RESID 441 (A): H 9.025 9.025 8.729 0.296 RESID 442 (D): HA 4.459 4.459 4.531 -0.072 RESID 442 (D): H 7.874 7.874 8.020 -0.146 RESID 443 (G): H 7.818 7.818 8.227 -0.409 RESID 444 (K): HA 4.350 4.350 4.756 -0.406 RESID 444 (K): H 7.716 7.716 7.902 -0.186 RESID 445 (T): HA 4.781 4.781 5.121 -0.340 RESID 445 (T): H 8.526 8.526 8.782 -0.256 RESID 446 (Y): HA 4.501 4.501 4.127 0.374 RESID 446 (Y): H 8.551 8.551 8.237 0.314 RESID 447 (Y): HA 4.970 4.970 5.043 -0.073 RESID 447 (Y): H 8.668 8.668 8.668 0.000 RESID 448 (Y): HA 5.408 5.408 5.441 -0.033 RESID 448 (Y): H 9.188 9.188 9.510 -0.322 RESID 449 (N): HA 4.042 4.042 4.416 -0.374 RESID 449 (N): H 8.112 8.112 8.099 0.013 RESID 450 (N): HA 3.968 3.968 4.388 -0.420 RESID 450 (N): H 8.382 8.382 8.105 0.277 RESID 451 (R): HA 3.975 3.975 4.208 -0.233 RESID 451 (R): H 8.316 8.316 7.834 0.482 RESID 452 (T): HA 3.464 3.464 4.380 -0.916 RESID 452 (T): H 7.579 7.579 7.687 -0.108 RESID 453 (W): HA 4.065 4.065 4.043 0.022 RESID 453 (W): H 7.654 7.654 7.687 -0.033 RESID 454 (E): HA 4.170 4.170 4.533 -0.363 RESID 454 (E): H 7.109 7.109 7.278 -0.169 RESID 455 (S): HA 5.831 5.831 5.785 0.046 RESID 455 (S): H 8.288 8.288 8.635 -0.347 RESID 456 (T): HA 4.624 4.624 4.721 -0.097 RESID 456 (T): H 9.146 9.146 8.949 0.197 RESID 457 (W): HA 4.796 4.796 4.993 -0.197 RESID 457 (W): H 8.307 8.307 8.685 -0.378 RESID 458 (E): HA 4.174 4.174 4.495 -0.321 RESID 458 (E): H 8.001 8.001 7.705 0.296 RESID 459 (K): HA 2.523 2.523 3.648 -1.125 RESID 459 (K): H 8.203 8.203 8.307 -0.104 RESID 460 (P): HA 3.703 3.703 4.120 -0.417 RESID 461 (Q): HA 3.575 3.575 3.882 -0.307 RESID 461 (Q): H 8.340 8.340 8.654 -0.314 RESID 462 (E): HA 3.936 3.936 4.162 -0.226 RESID 462 (E): H 8.860 8.860 8.449 0.411 RESID 463 (L): HA 4.196 4.196 4.602 -0.406 RESID 463 (L): H 7.395 7.395 7.675 -0.280 N HA C CA CB H RESID 430 (T): ----- -0.263 ----- ----- ----- -0.372 RESID 431 (A): ----- -0.302 ----- ----- ----- 0.587 RESID 432 (V): ----- -0.470 ----- ----- ----- -0.433 RESID 433 (S): ----- 0.074 ----- ----- ----- -0.865 RESID 434 (E): ----- -0.453 ----- ----- ----- -0.610 RESID 435 (W): ----- -0.319 ----- ----- ----- 0.340 RESID 436 (T): ----- -0.437 ----- ----- ----- 0.392 RESID 437 (E): ----- -0.883 ----- ----- ----- -0.216 RESID 438 (Y): ----- -0.154 ----- ----- ----- 0.255 RESID 439 (K): ----- 0.355 ----- ----- ----- -0.516 RESID 440 (T): ----- -0.166 ----- ----- ----- 0.567 RESID 441 (A): ----- -0.109 ----- ----- ----- 0.296 RESID 442 (D): ----- -0.072 ----- ----- ----- -0.146 RESID 443 (G): ----- ----- ----- ----- ----- -0.409 RESID 444 (K): ----- -0.406 ----- ----- ----- -0.186 RESID 445 (T): ----- -0.340 ----- ----- ----- -0.256 RESID 446 (Y): ----- 0.374 ----- ----- ----- 0.314 RESID 447 (Y): ----- -0.073 ----- ----- ----- 0.000 RESID 448 (Y): ----- -0.033 ----- ----- ----- -0.322 RESID 449 (N): ----- -0.374 ----- ----- ----- 0.013 RESID 450 (N): ----- -0.420 ----- ----- ----- 0.277 RESID 451 (R): ----- -0.233 ----- ----- ----- 0.482 RESID 452 (T): ----- -0.916 ----- ----- ----- -0.108 RESID 453 (W): ----- 0.022 ----- ----- ----- -0.033 RESID 454 (E): ----- -0.363 ----- ----- ----- -0.169 RESID 455 (S): ----- 0.046 ----- ----- ----- -0.347 RESID 456 (T): ----- -0.097 ----- ----- ----- 0.197 RESID 457 (W): ----- -0.197 ----- ----- ----- -0.378 RESID 458 (E): ----- -0.321 ----- ----- ----- 0.296 RESID 459 (K): ----- -1.125 ----- ----- ----- -0.104 RESID 460 (P): ----- -0.417 ----- ----- ----- ----- RESID 461 (Q): ----- -0.307 ----- ----- ----- -0.314 RESID 462 (E): ----- -0.226 ----- ----- ----- 0.411 RESID 463 (L): ----- -0.406 ----- ----- ----- -0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 36 Average Difference: 0.263 +/- 0.316 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: 0.361 ppm Count: 34 Average Difference: 0.050 +/- 0.363 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.203 -0.044 RESID 429 (A): H 8.092 8.092 8.375 -0.283 RESID 430 (T): HA 4.095 4.095 4.036 0.059 RESID 430 (T): H 8.044 8.044 9.876 -1.832 RESID 431 (A): HA 4.155 4.155 4.522 -0.367 RESID 431 (A): H 8.167 8.167 7.634 0.533 RESID 432 (V): HA 3.900 3.900 4.387 -0.487 RESID 432 (V): H 8.032 8.032 8.165 -0.133 RESID 433 (S): HA 4.289 4.289 4.676 -0.387 RESID 433 (S): H 8.223 8.223 8.836 -0.613 RESID 434 (E): HA 3.965 3.965 4.204 -0.239 RESID 434 (E): H 8.644 8.644 8.213 0.431 RESID 435 (W): HA 5.139 5.139 5.321 -0.182 RESID 435 (W): H 8.051 8.051 7.954 0.097 RESID 436 (T): HA 4.343 4.343 4.615 -0.272 RESID 436 (T): H 9.331 9.331 9.017 0.314 RESID 437 (E): HA 4.187 4.187 4.249 -0.062 RESID 437 (E): H 8.371 8.371 8.583 -0.212 RESID 438 (Y): HA 4.367 4.367 4.450 -0.083 RESID 438 (Y): H 8.463 8.463 7.963 0.500 RESID 439 (K): HA 5.253 5.253 5.446 -0.193 RESID 439 (K): H 7.992 7.992 8.395 -0.403 RESID 440 (T): HA 4.460 4.460 4.737 -0.277 RESID 440 (T): H 9.072 9.072 8.662 0.410 RESID 441 (A): HA 3.950 3.950 4.035 -0.085 RESID 441 (A): H 9.025 9.025 8.855 0.170 RESID 442 (D): HA 4.459 4.459 4.514 -0.055 RESID 442 (D): H 7.874 7.874 8.167 -0.293 RESID 443 (G): H 7.818 7.818 8.303 -0.485 RESID 444 (K): HA 4.350 4.350 4.720 -0.370 RESID 444 (K): H 7.716 7.716 7.854 -0.138 RESID 445 (T): HA 4.781 4.781 4.778 0.003 RESID 445 (T): H 8.526 8.526 8.926 -0.400 RESID 446 (Y): HA 4.501 4.501 4.871 -0.370 RESID 446 (Y): H 8.551 8.551 8.611 -0.060 RESID 447 (Y): HA 4.970 4.970 5.147 -0.177 RESID 447 (Y): H 8.668 8.668 9.235 -0.567 RESID 448 (Y): HA 5.408 5.408 5.159 0.249 RESID 448 (Y): H 9.188 9.188 9.603 -0.415 RESID 449 (N): HA 4.042 4.042 4.742 -0.700 RESID 449 (N): H 8.112 8.112 8.322 -0.210 RESID 450 (N): HA 3.968 3.968 4.271 -0.303 RESID 450 (N): H 8.382 8.382 7.998 0.384 RESID 451 (R): HA 3.975 3.975 4.237 -0.262 RESID 451 (R): H 8.316 8.316 8.229 0.087 RESID 452 (T): HA 3.464 3.464 4.375 -0.911 RESID 452 (T): H 7.579 7.579 7.495 0.084 RESID 453 (W): HA 4.065 4.065 3.764 0.301 RESID 453 (W): H 7.654 7.654 8.043 -0.389 RESID 454 (E): HA 4.170 4.170 4.517 -0.347 RESID 454 (E): H 7.109 7.109 7.224 -0.115 RESID 455 (S): HA 5.831 5.831 5.710 0.121 RESID 455 (S): H 8.288 8.288 8.737 -0.449 RESID 456 (T): HA 4.624 4.624 4.696 -0.072 RESID 456 (T): H 9.146 9.146 8.867 0.279 RESID 457 (W): HA 4.796 4.796 5.316 -0.520 RESID 457 (W): H 8.307 8.307 8.763 -0.456 RESID 458 (E): HA 4.174 4.174 4.587 -0.413 RESID 458 (E): H 8.001 8.001 7.701 0.300 RESID 459 (K): HA 2.523 2.523 3.866 -1.343 RESID 459 (K): H 8.203 8.203 8.428 -0.225 RESID 460 (P): HA 3.703 3.703 3.742 -0.039 RESID 461 (Q): HA 3.575 3.575 4.144 -0.569 RESID 461 (Q): H 8.340 8.340 8.598 -0.258 RESID 462 (E): HA 3.936 3.936 4.120 -0.184 RESID 462 (E): H 8.860 8.860 8.376 0.484 RESID 463 (L): HA 4.196 4.196 4.481 -0.285 RESID 463 (L): H 7.395 7.395 7.756 -0.361 N HA C CA CB H RESID 430 (T): ----- 0.059 ----- ----- ----- -1.832 RESID 431 (A): ----- -0.367 ----- ----- ----- 0.533 RESID 432 (V): ----- -0.487 ----- ----- ----- -0.133 RESID 433 (S): ----- -0.387 ----- ----- ----- -0.613 RESID 434 (E): ----- -0.239 ----- ----- ----- 0.431 RESID 435 (W): ----- -0.182 ----- ----- ----- 0.097 RESID 436 (T): ----- -0.272 ----- ----- ----- 0.314 RESID 437 (E): ----- -0.062 ----- ----- ----- -0.212 RESID 438 (Y): ----- -0.083 ----- ----- ----- 0.500 RESID 439 (K): ----- -0.193 ----- ----- ----- -0.403 RESID 440 (T): ----- -0.277 ----- ----- ----- 0.410 RESID 441 (A): ----- -0.085 ----- ----- ----- 0.170 RESID 442 (D): ----- -0.055 ----- ----- ----- -0.293 RESID 443 (G): ----- ----- ----- ----- ----- -0.485 RESID 444 (K): ----- -0.370 ----- ----- ----- -0.138 RESID 445 (T): ----- 0.003 ----- ----- ----- -0.400 RESID 446 (Y): ----- -0.370 ----- ----- ----- -0.060 RESID 447 (Y): ----- -0.177 ----- ----- ----- -0.567 RESID 448 (Y): ----- 0.249 ----- ----- ----- -0.415 RESID 449 (N): ----- -0.700 ----- ----- ----- -0.210 RESID 450 (N): ----- -0.303 ----- ----- ----- 0.384 RESID 451 (R): ----- -0.262 ----- ----- ----- 0.087 RESID 452 (T): ----- -0.911 ----- ----- ----- 0.084 RESID 453 (W): ----- 0.301 ----- ----- ----- -0.389 RESID 454 (E): ----- -0.347 ----- ----- ----- -0.115 RESID 455 (S): ----- 0.121 ----- ----- ----- -0.449 RESID 456 (T): ----- -0.072 ----- ----- ----- 0.279 RESID 457 (W): ----- -0.520 ----- ----- ----- -0.456 RESID 458 (E): ----- -0.413 ----- ----- ----- 0.300 RESID 459 (K): ----- -1.343 ----- ----- ----- -0.225 RESID 460 (P): ----- -0.039 ----- ----- ----- ----- RESID 461 (Q): ----- -0.569 ----- ----- ----- -0.258 RESID 462 (E): ----- -0.184 ----- ----- ----- 0.484 RESID 463 (L): ----- -0.285 ----- ----- ----- -0.361 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: 36 Average Difference: 0.240 +/- 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: 0.469 ppm Count: 34 Average Difference: 0.124 +/- 0.459 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.669 -0.510 RESID 429 (A): H 8.092 8.092 8.217 -0.125 RESID 430 (T): HA 4.095 4.095 4.403 -0.308 RESID 430 (T): H 8.044 8.044 8.795 -0.751 RESID 431 (A): HA 4.155 4.155 4.526 -0.371 RESID 431 (A): H 8.167 8.167 7.540 0.627 RESID 432 (V): HA 3.900 3.900 3.950 -0.050 RESID 432 (V): H 8.032 8.032 7.923 0.109 RESID 433 (S): HA 4.289 4.289 4.340 -0.051 RESID 433 (S): H 8.223 8.223 8.853 -0.630 RESID 434 (E): HA 3.965 3.965 4.210 -0.245 RESID 434 (E): H 8.644 8.644 8.667 -0.023 RESID 435 (W): HA 5.139 5.139 5.375 -0.236 RESID 435 (W): H 8.051 8.051 7.597 0.454 RESID 436 (T): HA 4.343 4.343 4.780 -0.437 RESID 436 (T): H 9.331 9.331 9.169 0.162 RESID 437 (E): HA 4.187 4.187 4.488 -0.301 RESID 437 (E): H 8.371 8.371 8.648 -0.277 RESID 438 (Y): HA 4.367 4.367 4.503 -0.136 RESID 438 (Y): H 8.463 8.463 8.055 0.408 RESID 439 (K): HA 5.253 5.253 5.133 0.120 RESID 439 (K): H 7.992 7.992 8.454 -0.462 RESID 440 (T): HA 4.460 4.460 4.746 -0.286 RESID 440 (T): H 9.072 9.072 8.458 0.614 RESID 441 (A): HA 3.950 3.950 4.073 -0.123 RESID 441 (A): H 9.025 9.025 8.860 0.165 RESID 442 (D): HA 4.459 4.459 4.554 -0.095 RESID 442 (D): H 7.874 7.874 8.170 -0.296 RESID 443 (G): H 7.818 7.818 8.253 -0.435 RESID 444 (K): HA 4.350 4.350 4.762 -0.412 RESID 444 (K): H 7.716 7.716 8.143 -0.427 RESID 445 (T): HA 4.781 4.781 4.835 -0.054 RESID 445 (T): H 8.526 8.526 8.863 -0.337 RESID 446 (Y): HA 4.501 4.501 4.614 -0.113 RESID 446 (Y): H 8.551 8.551 8.482 0.069 RESID 447 (Y): HA 4.970 4.970 5.047 -0.077 RESID 447 (Y): H 8.668 8.668 9.055 -0.387 RESID 448 (Y): HA 5.408 5.408 5.379 0.029 RESID 448 (Y): H 9.188 9.188 9.792 -0.604 RESID 449 (N): HA 4.042 4.042 4.389 -0.347 RESID 449 (N): H 8.112 8.112 8.325 -0.213 RESID 450 (N): HA 3.968 3.968 4.328 -0.360 RESID 450 (N): H 8.382 8.382 8.773 -0.391 RESID 451 (R): HA 3.975 3.975 4.277 -0.302 RESID 451 (R): H 8.316 8.316 7.514 0.802 RESID 452 (T): HA 3.464 3.464 4.379 -0.915 RESID 452 (T): H 7.579 7.579 8.303 -0.724 RESID 453 (W): HA 4.065 4.065 3.775 0.290 RESID 453 (W): H 7.654 7.654 7.782 -0.128 RESID 454 (E): HA 4.170 4.170 4.492 -0.322 RESID 454 (E): H 7.109 7.109 7.306 -0.197 RESID 455 (S): HA 5.831 5.831 5.686 0.145 RESID 455 (S): H 8.288 8.288 8.683 -0.395 RESID 456 (T): HA 4.624 4.624 4.646 -0.022 RESID 456 (T): H 9.146 9.146 8.914 0.232 RESID 457 (W): HA 4.796 4.796 4.946 -0.150 RESID 457 (W): H 8.307 8.307 8.620 -0.313 RESID 458 (E): HA 4.174 4.174 4.486 -0.312 RESID 458 (E): H 8.001 8.001 7.762 0.239 RESID 459 (K): HA 2.523 2.523 4.243 -1.720 RESID 459 (K): H 8.203 8.203 8.405 -0.202 RESID 460 (P): HA 3.703 3.703 3.708 -0.005 RESID 461 (Q): HA 3.575 3.575 3.866 -0.291 RESID 461 (Q): H 8.340 8.340 8.539 -0.199 RESID 462 (E): HA 3.936 3.936 4.220 -0.284 RESID 462 (E): H 8.860 8.860 8.315 0.545 RESID 463 (L): HA 4.196 4.196 4.402 -0.206 RESID 463 (L): H 7.395 7.395 7.332 0.063 N HA C CA CB H RESID 430 (T): ----- -0.308 ----- ----- ----- -0.751 RESID 431 (A): ----- -0.371 ----- ----- ----- 0.627 RESID 432 (V): ----- -0.050 ----- ----- ----- 0.109 RESID 433 (S): ----- -0.051 ----- ----- ----- -0.630 RESID 434 (E): ----- -0.245 ----- ----- ----- -0.023 RESID 435 (W): ----- -0.236 ----- ----- ----- 0.454 RESID 436 (T): ----- -0.437 ----- ----- ----- 0.162 RESID 437 (E): ----- -0.301 ----- ----- ----- -0.277 RESID 438 (Y): ----- -0.136 ----- ----- ----- 0.408 RESID 439 (K): ----- 0.120 ----- ----- ----- -0.462 RESID 440 (T): ----- -0.286 ----- ----- ----- 0.614 RESID 441 (A): ----- -0.123 ----- ----- ----- 0.165 RESID 442 (D): ----- -0.095 ----- ----- ----- -0.296 RESID 443 (G): ----- ----- ----- ----- ----- -0.435 RESID 444 (K): ----- -0.412 ----- ----- ----- -0.427 RESID 445 (T): ----- -0.054 ----- ----- ----- -0.337 RESID 446 (Y): ----- -0.113 ----- ----- ----- 0.069 RESID 447 (Y): ----- -0.077 ----- ----- ----- -0.387 RESID 448 (Y): ----- 0.029 ----- ----- ----- -0.604 RESID 449 (N): ----- -0.347 ----- ----- ----- -0.213 RESID 450 (N): ----- -0.360 ----- ----- ----- -0.391 RESID 451 (R): ----- -0.302 ----- ----- ----- 0.802 RESID 452 (T): ----- -0.915 ----- ----- ----- -0.724 RESID 453 (W): ----- 0.290 ----- ----- ----- -0.128 RESID 454 (E): ----- -0.322 ----- ----- ----- -0.197 RESID 455 (S): ----- 0.145 ----- ----- ----- -0.395 RESID 456 (T): ----- -0.022 ----- ----- ----- 0.232 RESID 457 (W): ----- -0.150 ----- ----- ----- -0.313 RESID 458 (E): ----- -0.312 ----- ----- ----- 0.239 RESID 459 (K): ----- -1.720 ----- ----- ----- -0.202 RESID 460 (P): ----- -0.005 ----- ----- ----- ----- RESID 461 (Q): ----- -0.291 ----- ----- ----- -0.199 RESID 462 (E): ----- -0.284 ----- ----- ----- 0.545 RESID 463 (L): ----- -0.206 ----- ----- ----- 0.063 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 36 Average Difference: 0.229 +/- 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: 0.411 ppm Count: 34 Average Difference: 0.089 +/- 0.407 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.080 0.079 RESID 429 (A): H 8.092 8.092 8.455 -0.363 RESID 430 (T): HA 4.095 4.095 3.960 0.135 RESID 430 (T): H 8.044 8.044 8.165 -0.121 RESID 431 (A): HA 4.155 4.155 4.452 -0.297 RESID 431 (A): H 8.167 8.167 7.531 0.636 RESID 432 (V): HA 3.900 3.900 4.340 -0.440 RESID 432 (V): H 8.032 8.032 8.341 -0.309 RESID 433 (S): HA 4.289 4.289 4.234 0.055 RESID 433 (S): H 8.223 8.223 9.604 -1.381 RESID 434 (E): HA 3.965 3.965 4.086 -0.121 RESID 434 (E): H 8.644 8.644 8.375 0.269 RESID 435 (W): HA 5.139 5.139 5.264 -0.125 RESID 435 (W): H 8.051 8.051 7.796 0.255 RESID 436 (T): HA 4.343 4.343 4.580 -0.237 RESID 436 (T): H 9.331 9.331 9.177 0.154 RESID 437 (E): HA 4.187 4.187 4.435 -0.248 RESID 437 (E): H 8.371 8.371 8.596 -0.225 RESID 438 (Y): HA 4.367 4.367 4.542 -0.175 RESID 438 (Y): H 8.463 8.463 7.916 0.547 RESID 439 (K): HA 5.253 5.253 5.306 -0.053 RESID 439 (K): H 7.992 7.992 8.449 -0.457 RESID 440 (T): HA 4.460 4.460 4.700 -0.240 RESID 440 (T): H 9.072 9.072 8.612 0.460 RESID 441 (A): HA 3.950 3.950 4.069 -0.119 RESID 441 (A): H 9.025 9.025 8.808 0.217 RESID 442 (D): HA 4.459 4.459 4.606 -0.147 RESID 442 (D): H 7.874 7.874 8.294 -0.420 RESID 443 (G): H 7.818 7.818 8.454 -0.636 RESID 444 (K): HA 4.350 4.350 4.693 -0.343 RESID 444 (K): H 7.716 7.716 8.009 -0.293 RESID 445 (T): HA 4.781 4.781 5.042 -0.261 RESID 445 (T): H 8.526 8.526 8.897 -0.371 RESID 446 (Y): HA 4.501 4.501 4.684 -0.183 RESID 446 (Y): H 8.551 8.551 8.177 0.374 RESID 447 (Y): HA 4.970 4.970 4.987 -0.017 RESID 447 (Y): H 8.668 8.668 9.035 -0.367 RESID 448 (Y): HA 5.408 5.408 5.465 -0.057 RESID 448 (Y): H 9.188 9.188 9.644 -0.456 RESID 449 (N): HA 4.042 4.042 4.809 -0.767 RESID 449 (N): H 8.112 8.112 8.544 -0.432 RESID 450 (N): HA 3.968 3.968 4.594 -0.626 RESID 450 (N): H 8.382 8.382 8.105 0.277 RESID 451 (R): HA 3.975 3.975 4.186 -0.211 RESID 451 (R): H 8.316 8.316 7.924 0.392 RESID 452 (T): HA 3.464 3.464 4.192 -0.728 RESID 452 (T): H 7.579 7.579 8.197 -0.618 RESID 453 (W): HA 4.065 4.065 3.813 0.252 RESID 453 (W): H 7.654 7.654 7.593 0.061 RESID 454 (E): HA 4.170 4.170 4.560 -0.390 RESID 454 (E): H 7.109 7.109 7.338 -0.229 RESID 455 (S): HA 5.831 5.831 5.765 0.066 RESID 455 (S): H 8.288 8.288 8.825 -0.537 RESID 456 (T): HA 4.624 4.624 4.671 -0.047 RESID 456 (T): H 9.146 9.146 8.927 0.219 RESID 457 (W): HA 4.796 4.796 4.990 -0.194 RESID 457 (W): H 8.307 8.307 8.706 -0.399 RESID 458 (E): HA 4.174 4.174 4.686 -0.512 RESID 458 (E): H 8.001 8.001 7.583 0.418 RESID 459 (K): HA 2.523 2.523 4.258 -1.735 RESID 459 (K): H 8.203 8.203 8.508 -0.305 RESID 460 (P): HA 3.703 3.703 3.936 -0.233 RESID 461 (Q): HA 3.575 3.575 3.869 -0.294 RESID 461 (Q): H 8.340 8.340 8.778 -0.438 RESID 462 (E): HA 3.936 3.936 4.265 -0.329 RESID 462 (E): H 8.860 8.860 8.346 0.514 RESID 463 (L): HA 4.196 4.196 4.477 -0.281 RESID 463 (L): H 7.395 7.395 7.530 -0.135 N HA C CA CB H RESID 430 (T): ----- 0.135 ----- ----- ----- -0.121 RESID 431 (A): ----- -0.297 ----- ----- ----- 0.636 RESID 432 (V): ----- -0.440 ----- ----- ----- -0.309 RESID 433 (S): ----- 0.055 ----- ----- ----- -1.381 RESID 434 (E): ----- -0.121 ----- ----- ----- 0.269 RESID 435 (W): ----- -0.125 ----- ----- ----- 0.255 RESID 436 (T): ----- -0.237 ----- ----- ----- 0.154 RESID 437 (E): ----- -0.248 ----- ----- ----- -0.225 RESID 438 (Y): ----- -0.175 ----- ----- ----- 0.547 RESID 439 (K): ----- -0.053 ----- ----- ----- -0.457 RESID 440 (T): ----- -0.240 ----- ----- ----- 0.460 RESID 441 (A): ----- -0.119 ----- ----- ----- 0.217 RESID 442 (D): ----- -0.147 ----- ----- ----- -0.420 RESID 443 (G): ----- ----- ----- ----- ----- -0.636 RESID 444 (K): ----- -0.343 ----- ----- ----- -0.293 RESID 445 (T): ----- -0.261 ----- ----- ----- -0.371 RESID 446 (Y): ----- -0.183 ----- ----- ----- 0.374 RESID 447 (Y): ----- -0.017 ----- ----- ----- -0.367 RESID 448 (Y): ----- -0.057 ----- ----- ----- -0.456 RESID 449 (N): ----- -0.767 ----- ----- ----- -0.432 RESID 450 (N): ----- -0.626 ----- ----- ----- 0.277 RESID 451 (R): ----- -0.211 ----- ----- ----- 0.392 RESID 452 (T): ----- -0.728 ----- ----- ----- -0.618 RESID 453 (W): ----- 0.252 ----- ----- ----- 0.061 RESID 454 (E): ----- -0.390 ----- ----- ----- -0.229 RESID 455 (S): ----- 0.066 ----- ----- ----- -0.537 RESID 456 (T): ----- -0.047 ----- ----- ----- 0.219 RESID 457 (W): ----- -0.194 ----- ----- ----- -0.399 RESID 458 (E): ----- -0.512 ----- ----- ----- 0.418 RESID 459 (K): ----- -1.735 ----- ----- ----- -0.305 RESID 460 (P): ----- -0.233 ----- ----- ----- ----- RESID 461 (Q): ----- -0.294 ----- ----- ----- -0.438 RESID 462 (E): ----- -0.329 ----- ----- ----- 0.514 RESID 463 (L): ----- -0.281 ----- ----- ----- -0.135 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 36 Average Difference: 0.236 +/- 0.356 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: 0.451 ppm Count: 34 Average Difference: 0.109 +/- 0.444 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.092 0.067 RESID 429 (A): H 8.092 8.092 8.471 -0.379 RESID 430 (T): HA 4.095 4.095 4.015 0.080 RESID 430 (T): H 8.044 8.044 8.111 -0.067 RESID 431 (A): HA 4.155 4.155 4.241 -0.086 RESID 431 (A): H 8.167 8.167 8.725 -0.558 RESID 432 (V): HA 3.900 3.900 4.372 -0.472 RESID 432 (V): H 8.032 8.032 8.838 -0.806 RESID 433 (S): HA 4.289 4.289 4.175 0.114 RESID 433 (S): H 8.223 8.223 8.232 -0.009 RESID 434 (E): HA 3.965 3.965 4.231 -0.266 RESID 434 (E): H 8.644 8.644 8.488 0.156 RESID 435 (W): HA 5.139 5.139 5.419 -0.280 RESID 435 (W): H 8.051 8.051 7.891 0.161 RESID 436 (T): HA 4.343 4.343 4.618 -0.275 RESID 436 (T): H 9.331 9.331 9.026 0.305 RESID 437 (E): HA 4.187 4.187 5.004 -0.817 RESID 437 (E): H 8.371 8.371 8.483 -0.112 RESID 438 (Y): HA 4.367 4.367 4.562 -0.195 RESID 438 (Y): H 8.463 8.463 8.448 0.015 RESID 439 (K): HA 5.253 5.253 5.033 0.220 RESID 439 (K): H 7.992 7.992 8.546 -0.554 RESID 440 (T): HA 4.460 4.460 4.666 -0.206 RESID 440 (T): H 9.072 9.072 8.717 0.355 RESID 441 (A): HA 3.950 3.950 4.002 -0.052 RESID 441 (A): H 9.025 9.025 8.763 0.262 RESID 442 (D): HA 4.459 4.459 4.565 -0.106 RESID 442 (D): H 7.874 7.874 8.016 -0.142 RESID 443 (G): H 7.818 7.818 8.314 -0.496 RESID 444 (K): HA 4.350 4.350 4.741 -0.391 RESID 444 (K): H 7.716 7.716 8.078 -0.362 RESID 445 (T): HA 4.781 4.781 5.086 -0.305 RESID 445 (T): H 8.526 8.526 8.944 -0.418 RESID 446 (Y): HA 4.501 4.501 4.328 0.173 RESID 446 (Y): H 8.551 8.551 8.733 -0.182 RESID 447 (Y): HA 4.970 4.970 4.985 -0.015 RESID 447 (Y): H 8.668 8.668 8.717 -0.049 RESID 448 (Y): HA 5.408 5.408 5.372 0.036 RESID 448 (Y): H 9.188 9.188 9.571 -0.383 RESID 449 (N): HA 4.042 4.042 4.662 -0.620 RESID 449 (N): H 8.112 8.112 8.271 -0.159 RESID 450 (N): HA 3.968 3.968 4.798 -0.830 RESID 450 (N): H 8.382 8.382 8.625 -0.243 RESID 451 (R): HA 3.975 3.975 3.995 -0.020 RESID 451 (R): H 8.316 8.316 7.743 0.573 RESID 452 (T): HA 3.464 3.464 3.828 -0.364 RESID 452 (T): H 7.579 7.579 8.230 -0.651 RESID 453 (W): HA 4.065 4.065 4.037 0.028 RESID 453 (W): H 7.654 7.654 7.430 0.224 RESID 454 (E): HA 4.170 4.170 4.431 -0.261 RESID 454 (E): H 7.109 7.109 7.074 0.035 RESID 455 (S): HA 5.831 5.831 5.578 0.253 RESID 455 (S): H 8.288 8.288 8.564 -0.276 RESID 456 (T): HA 4.624 4.624 4.777 -0.153 RESID 456 (T): H 9.146 9.146 9.139 0.007 RESID 457 (W): HA 4.796 4.796 4.824 -0.028 RESID 457 (W): H 8.307 8.307 8.683 -0.376 RESID 458 (E): HA 4.174 4.174 4.534 -0.360 RESID 458 (E): H 8.001 8.001 8.014 -0.013 RESID 459 (K): HA 2.523 2.523 4.287 -1.764 RESID 459 (K): H 8.203 8.203 8.369 -0.166 RESID 460 (P): HA 3.703 3.703 4.209 -0.506 RESID 461 (Q): HA 3.575 3.575 3.919 -0.344 RESID 461 (Q): H 8.340 8.340 8.683 -0.343 RESID 462 (E): HA 3.936 3.936 4.126 -0.190 RESID 462 (E): H 8.860 8.860 8.827 0.033 RESID 463 (L): HA 4.196 4.196 4.444 -0.248 RESID 463 (L): H 7.395 7.395 7.783 -0.388 N HA C CA CB H RESID 430 (T): ----- 0.080 ----- ----- ----- -0.067 RESID 431 (A): ----- -0.086 ----- ----- ----- -0.558 RESID 432 (V): ----- -0.472 ----- ----- ----- -0.806 RESID 433 (S): ----- 0.114 ----- ----- ----- -0.009 RESID 434 (E): ----- -0.266 ----- ----- ----- 0.156 RESID 435 (W): ----- -0.280 ----- ----- ----- 0.161 RESID 436 (T): ----- -0.275 ----- ----- ----- 0.305 RESID 437 (E): ----- -0.817 ----- ----- ----- -0.112 RESID 438 (Y): ----- -0.195 ----- ----- ----- 0.015 RESID 439 (K): ----- 0.220 ----- ----- ----- -0.554 RESID 440 (T): ----- -0.206 ----- ----- ----- 0.355 RESID 441 (A): ----- -0.052 ----- ----- ----- 0.262 RESID 442 (D): ----- -0.106 ----- ----- ----- -0.142 RESID 443 (G): ----- ----- ----- ----- ----- -0.496 RESID 444 (K): ----- -0.391 ----- ----- ----- -0.362 RESID 445 (T): ----- -0.305 ----- ----- ----- -0.418 RESID 446 (Y): ----- 0.173 ----- ----- ----- -0.182 RESID 447 (Y): ----- -0.015 ----- ----- ----- -0.049 RESID 448 (Y): ----- 0.036 ----- ----- ----- -0.383 RESID 449 (N): ----- -0.620 ----- ----- ----- -0.159 RESID 450 (N): ----- -0.830 ----- ----- ----- -0.243 RESID 451 (R): ----- -0.020 ----- ----- ----- 0.573 RESID 452 (T): ----- -0.364 ----- ----- ----- -0.651 RESID 453 (W): ----- 0.028 ----- ----- ----- 0.224 RESID 454 (E): ----- -0.261 ----- ----- ----- 0.035 RESID 455 (S): ----- 0.253 ----- ----- ----- -0.276 RESID 456 (T): ----- -0.153 ----- ----- ----- 0.007 RESID 457 (W): ----- -0.028 ----- ----- ----- -0.376 RESID 458 (E): ----- -0.360 ----- ----- ----- -0.013 RESID 459 (K): ----- -1.764 ----- ----- ----- -0.166 RESID 460 (P): ----- -0.506 ----- ----- ----- ----- RESID 461 (Q): ----- -0.344 ----- ----- ----- -0.343 RESID 462 (E): ----- -0.190 ----- ----- ----- 0.033 RESID 463 (L): ----- -0.248 ----- ----- ----- -0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 36 Average Difference: 0.222 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 34 Average Difference: 0.147 +/- 0.311 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.168 -0.009 RESID 429 (A): H 8.092 8.092 8.187 -0.095 RESID 430 (T): HA 4.095 4.095 4.218 -0.123 RESID 430 (T): H 8.044 8.044 8.540 -0.496 RESID 431 (A): HA 4.155 4.155 3.986 0.169 RESID 431 (A): H 8.167 8.167 8.135 0.032 RESID 432 (V): HA 3.900 3.900 3.732 0.168 RESID 432 (V): H 8.032 8.032 8.145 -0.113 RESID 433 (S): HA 4.289 4.289 4.301 -0.012 RESID 433 (S): H 8.223 8.223 8.691 -0.468 RESID 434 (E): HA 3.965 3.965 4.154 -0.189 RESID 434 (E): H 8.644 8.644 8.521 0.123 RESID 435 (W): HA 5.139 5.139 5.358 -0.219 RESID 435 (W): H 8.051 8.051 7.725 0.326 RESID 436 (T): HA 4.343 4.343 4.658 -0.315 RESID 436 (T): H 9.331 9.331 8.883 0.448 RESID 437 (E): HA 4.187 4.187 4.976 -0.789 RESID 437 (E): H 8.371 8.371 8.360 0.011 RESID 438 (Y): HA 4.367 4.367 4.604 -0.237 RESID 438 (Y): H 8.463 8.463 7.942 0.521 RESID 439 (K): HA 5.253 5.253 4.911 0.342 RESID 439 (K): H 7.992 7.992 8.557 -0.565 RESID 440 (T): HA 4.460 4.460 4.684 -0.224 RESID 440 (T): H 9.072 9.072 8.804 0.268 RESID 441 (A): HA 3.950 3.950 3.994 -0.044 RESID 441 (A): H 9.025 9.025 8.764 0.261 RESID 442 (D): HA 4.459 4.459 4.581 -0.122 RESID 442 (D): H 7.874 7.874 7.916 -0.042 RESID 443 (G): H 7.818 7.818 8.424 -0.606 RESID 444 (K): HA 4.350 4.350 4.779 -0.429 RESID 444 (K): H 7.716 7.716 7.732 -0.016 RESID 445 (T): HA 4.781 4.781 4.758 0.023 RESID 445 (T): H 8.526 8.526 8.711 -0.185 RESID 446 (Y): HA 4.501 4.501 4.408 0.093 RESID 446 (Y): H 8.551 8.551 8.203 0.348 RESID 447 (Y): HA 4.970 4.970 4.961 0.009 RESID 447 (Y): H 8.668 8.668 9.029 -0.361 RESID 448 (Y): HA 5.408 5.408 5.656 -0.248 RESID 448 (Y): H 9.188 9.188 9.515 -0.327 RESID 449 (N): HA 4.042 4.042 4.340 -0.298 RESID 449 (N): H 8.112 8.112 8.273 -0.161 RESID 450 (N): HA 3.968 3.968 4.178 -0.210 RESID 450 (N): H 8.382 8.382 8.056 0.326 RESID 451 (R): HA 3.975 3.975 3.924 0.051 RESID 451 (R): H 8.316 8.316 7.813 0.503 RESID 452 (T): HA 3.464 3.464 3.961 -0.497 RESID 452 (T): H 7.579 7.579 7.077 0.502 RESID 453 (W): HA 4.065 4.065 4.043 0.022 RESID 453 (W): H 7.654 7.654 7.600 0.054 RESID 454 (E): HA 4.170 4.170 4.545 -0.376 RESID 454 (E): H 7.109 7.109 7.248 -0.139 RESID 455 (S): HA 5.831 5.831 5.551 0.280 RESID 455 (S): H 8.288 8.288 8.882 -0.594 RESID 456 (T): HA 4.624 4.624 4.745 -0.121 RESID 456 (T): H 9.146 9.146 8.880 0.266 RESID 457 (W): HA 4.796 4.796 4.898 -0.102 RESID 457 (W): H 8.307 8.307 8.784 -0.477 RESID 458 (E): HA 4.174 4.174 4.497 -0.323 RESID 458 (E): H 8.001 8.001 7.736 0.265 RESID 459 (K): HA 2.523 2.523 4.535 -2.012 RESID 459 (K): H 8.203 8.203 8.468 -0.265 RESID 460 (P): HA 3.703 3.703 4.095 -0.392 RESID 461 (Q): HA 3.575 3.575 3.886 -0.311 RESID 461 (Q): H 8.340 8.340 8.670 -0.330 RESID 462 (E): HA 3.936 3.936 4.119 -0.183 RESID 462 (E): H 8.860 8.860 8.405 0.455 RESID 463 (L): HA 4.196 4.196 4.486 -0.290 RESID 463 (L): H 7.395 7.395 7.427 -0.032 N HA C CA CB H RESID 430 (T): ----- -0.123 ----- ----- ----- -0.496 RESID 431 (A): ----- 0.169 ----- ----- ----- 0.032 RESID 432 (V): ----- 0.168 ----- ----- ----- -0.113 RESID 433 (S): ----- -0.012 ----- ----- ----- -0.468 RESID 434 (E): ----- -0.189 ----- ----- ----- 0.123 RESID 435 (W): ----- -0.219 ----- ----- ----- 0.326 RESID 436 (T): ----- -0.315 ----- ----- ----- 0.448 RESID 437 (E): ----- -0.789 ----- ----- ----- 0.011 RESID 438 (Y): ----- -0.237 ----- ----- ----- 0.521 RESID 439 (K): ----- 0.342 ----- ----- ----- -0.565 RESID 440 (T): ----- -0.224 ----- ----- ----- 0.268 RESID 441 (A): ----- -0.044 ----- ----- ----- 0.261 RESID 442 (D): ----- -0.122 ----- ----- ----- -0.042 RESID 443 (G): ----- ----- ----- ----- ----- -0.606 RESID 444 (K): ----- -0.429 ----- ----- ----- -0.016 RESID 445 (T): ----- 0.023 ----- ----- ----- -0.185 RESID 446 (Y): ----- 0.093 ----- ----- ----- 0.348 RESID 447 (Y): ----- 0.009 ----- ----- ----- -0.361 RESID 448 (Y): ----- -0.248 ----- ----- ----- -0.327 RESID 449 (N): ----- -0.298 ----- ----- ----- -0.161 RESID 450 (N): ----- -0.210 ----- ----- ----- 0.326 RESID 451 (R): ----- 0.051 ----- ----- ----- 0.503 RESID 452 (T): ----- -0.497 ----- ----- ----- 0.502 RESID 453 (W): ----- 0.022 ----- ----- ----- 0.054 RESID 454 (E): ----- -0.376 ----- ----- ----- -0.139 RESID 455 (S): ----- 0.280 ----- ----- ----- -0.594 RESID 456 (T): ----- -0.121 ----- ----- ----- 0.266 RESID 457 (W): ----- -0.102 ----- ----- ----- -0.477 RESID 458 (E): ----- -0.323 ----- ----- ----- 0.265 RESID 459 (K): ----- -2.012 ----- ----- ----- -0.265 RESID 460 (P): ----- -0.392 ----- ----- ----- ----- RESID 461 (Q): ----- -0.311 ----- ----- ----- -0.330 RESID 462 (E): ----- -0.183 ----- ----- ----- 0.455 RESID 463 (L): ----- -0.290 ----- ----- ----- -0.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 36 Average Difference: 0.185 +/- 0.395 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: 0.346 ppm Count: 34 Average Difference: 0.017 +/- 0.351 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.613 -0.454 RESID 429 (A): H 8.092 8.092 8.441 -0.349 RESID 430 (T): HA 4.095 4.095 4.305 -0.210 RESID 430 (T): H 8.044 8.044 8.362 -0.318 RESID 431 (A): HA 4.155 4.155 4.504 -0.349 RESID 431 (A): H 8.167 8.167 7.673 0.494 RESID 432 (V): HA 3.900 3.900 4.649 -0.749 RESID 432 (V): H 8.032 8.032 8.160 -0.128 RESID 433 (S): HA 4.289 4.289 4.251 0.038 RESID 433 (S): H 8.223 8.223 9.301 -1.078 RESID 434 (E): HA 3.965 3.965 4.419 -0.454 RESID 434 (E): H 8.644 8.644 8.216 0.428 RESID 435 (W): HA 5.139 5.139 5.566 -0.427 RESID 435 (W): H 8.051 8.051 7.609 0.442 RESID 436 (T): HA 4.343 4.343 4.633 -0.290 RESID 436 (T): H 9.331 9.331 9.202 0.129 RESID 437 (E): HA 4.187 4.187 4.869 -0.682 RESID 437 (E): H 8.371 8.371 8.503 -0.132 RESID 438 (Y): HA 4.367 4.367 4.516 -0.149 RESID 438 (Y): H 8.463 8.463 8.189 0.274 RESID 439 (K): HA 5.253 5.253 5.168 0.085 RESID 439 (K): H 7.992 7.992 8.520 -0.528 RESID 440 (T): HA 4.460 4.460 4.593 -0.133 RESID 440 (T): H 9.072 9.072 8.394 0.678 RESID 441 (A): HA 3.950 3.950 4.073 -0.123 RESID 441 (A): H 9.025 9.025 8.700 0.325 RESID 442 (D): HA 4.459 4.459 4.557 -0.098 RESID 442 (D): H 7.874 7.874 8.060 -0.186 RESID 443 (G): H 7.818 7.818 8.236 -0.418 RESID 444 (K): HA 4.350 4.350 4.688 -0.338 RESID 444 (K): H 7.716 7.716 8.319 -0.603 RESID 445 (T): HA 4.781 4.781 5.221 -0.440 RESID 445 (T): H 8.526 8.526 8.888 -0.362 RESID 446 (Y): HA 4.501 4.501 4.595 -0.094 RESID 446 (Y): H 8.551 8.551 8.372 0.179 RESID 447 (Y): HA 4.970 4.970 4.998 -0.028 RESID 447 (Y): H 8.668 8.668 9.083 -0.415 RESID 448 (Y): HA 5.408 5.408 5.154 0.254 RESID 448 (Y): H 9.188 9.188 9.547 -0.359 RESID 449 (N): HA 4.042 4.042 4.285 -0.243 RESID 449 (N): H 8.112 8.112 8.312 -0.200 RESID 450 (N): HA 3.968 3.968 4.338 -0.370 RESID 450 (N): H 8.382 8.382 8.489 -0.107 RESID 451 (R): HA 3.975 3.975 4.210 -0.235 RESID 451 (R): H 8.316 8.316 7.632 0.684 RESID 452 (T): HA 3.464 3.464 4.335 -0.871 RESID 452 (T): H 7.579 7.579 8.112 -0.533 RESID 453 (W): HA 4.065 4.065 3.751 0.314 RESID 453 (W): H 7.654 7.654 7.854 -0.200 RESID 454 (E): HA 4.170 4.170 4.535 -0.365 RESID 454 (E): H 7.109 7.109 7.340 -0.231 RESID 455 (S): HA 5.831 5.831 5.873 -0.042 RESID 455 (S): H 8.288 8.288 8.693 -0.405 RESID 456 (T): HA 4.624 4.624 4.737 -0.113 RESID 456 (T): H 9.146 9.146 8.940 0.206 RESID 457 (W): HA 4.796 4.796 4.994 -0.198 RESID 457 (W): H 8.307 8.307 8.691 -0.384 RESID 458 (E): HA 4.174 4.174 4.640 -0.466 RESID 458 (E): H 8.001 8.001 7.687 0.314 RESID 459 (K): HA 2.523 2.523 3.963 -1.440 RESID 459 (K): H 8.203 8.203 8.462 -0.259 RESID 460 (P): HA 3.703 3.703 4.037 -0.334 RESID 461 (Q): HA 3.575 3.575 3.922 -0.347 RESID 461 (Q): H 8.340 8.340 8.553 -0.213 RESID 462 (E): HA 3.936 3.936 4.093 -0.157 RESID 462 (E): H 8.860 8.860 8.243 0.617 RESID 463 (L): HA 4.196 4.196 4.424 -0.228 RESID 463 (L): H 7.395 7.395 7.696 -0.301 N HA C CA CB H RESID 430 (T): ----- -0.210 ----- ----- ----- -0.318 RESID 431 (A): ----- -0.349 ----- ----- ----- 0.494 RESID 432 (V): ----- -0.749 ----- ----- ----- -0.128 RESID 433 (S): ----- 0.038 ----- ----- ----- -1.078 RESID 434 (E): ----- -0.454 ----- ----- ----- 0.428 RESID 435 (W): ----- -0.427 ----- ----- ----- 0.442 RESID 436 (T): ----- -0.290 ----- ----- ----- 0.129 RESID 437 (E): ----- -0.682 ----- ----- ----- -0.132 RESID 438 (Y): ----- -0.149 ----- ----- ----- 0.274 RESID 439 (K): ----- 0.085 ----- ----- ----- -0.528 RESID 440 (T): ----- -0.133 ----- ----- ----- 0.678 RESID 441 (A): ----- -0.123 ----- ----- ----- 0.325 RESID 442 (D): ----- -0.098 ----- ----- ----- -0.186 RESID 443 (G): ----- ----- ----- ----- ----- -0.418 RESID 444 (K): ----- -0.338 ----- ----- ----- -0.603 RESID 445 (T): ----- -0.440 ----- ----- ----- -0.362 RESID 446 (Y): ----- -0.094 ----- ----- ----- 0.179 RESID 447 (Y): ----- -0.028 ----- ----- ----- -0.415 RESID 448 (Y): ----- 0.254 ----- ----- ----- -0.359 RESID 449 (N): ----- -0.243 ----- ----- ----- -0.200 RESID 450 (N): ----- -0.370 ----- ----- ----- -0.107 RESID 451 (R): ----- -0.235 ----- ----- ----- 0.684 RESID 452 (T): ----- -0.871 ----- ----- ----- -0.533 RESID 453 (W): ----- 0.314 ----- ----- ----- -0.200 RESID 454 (E): ----- -0.365 ----- ----- ----- -0.231 RESID 455 (S): ----- -0.042 ----- ----- ----- -0.405 RESID 456 (T): ----- -0.113 ----- ----- ----- 0.206 RESID 457 (W): ----- -0.198 ----- ----- ----- -0.384 RESID 458 (E): ----- -0.466 ----- ----- ----- 0.314 RESID 459 (K): ----- -1.440 ----- ----- ----- -0.259 RESID 460 (P): ----- -0.334 ----- ----- ----- ----- RESID 461 (Q): ----- -0.347 ----- ----- ----- -0.213 RESID 462 (E): ----- -0.157 ----- ----- ----- 0.617 RESID 463 (L): ----- -0.228 ----- ----- ----- -0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 36 Average Difference: 0.266 +/- 0.331 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: 0.418 ppm Count: 34 Average Difference: 0.086 +/- 0.415 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 4.642 -0.483 RESID 429 (A): H 8.092 8.092 8.306 -0.214 RESID 430 (T): HA 4.095 4.095 4.484 -0.389 RESID 430 (T): H 8.044 8.044 7.770 0.274 RESID 431 (A): HA 4.155 4.155 4.126 0.029 RESID 431 (A): H 8.167 8.167 9.025 -0.858 RESID 432 (V): HA 3.900 3.900 4.038 -0.138 RESID 432 (V): H 8.032 8.032 8.488 -0.456 RESID 433 (S): HA 4.289 4.289 4.141 0.148 RESID 433 (S): H 8.223 8.223 8.463 -0.240 RESID 434 (E): HA 3.965 3.965 4.363 -0.398 RESID 434 (E): H 8.644 8.644 8.181 0.463 RESID 435 (W): HA 5.139 5.139 5.303 -0.164 RESID 435 (W): H 8.051 8.051 7.815 0.236 RESID 436 (T): HA 4.343 4.343 4.655 -0.312 RESID 436 (T): H 9.331 9.331 9.008 0.323 RESID 437 (E): HA 4.187 4.187 4.456 -0.269 RESID 437 (E): H 8.371 8.371 8.551 -0.180 RESID 438 (Y): HA 4.367 4.367 4.518 -0.151 RESID 438 (Y): H 8.463 8.463 8.004 0.459 RESID 439 (K): HA 5.253 5.253 5.093 0.160 RESID 439 (K): H 7.992 7.992 8.417 -0.425 RESID 440 (T): HA 4.460 4.460 4.703 -0.243 RESID 440 (T): H 9.072 9.072 8.584 0.488 RESID 441 (A): HA 3.950 3.950 4.041 -0.091 RESID 441 (A): H 9.025 9.025 8.692 0.333 RESID 442 (D): HA 4.459 4.459 4.547 -0.088 RESID 442 (D): H 7.874 7.874 8.038 -0.164 RESID 443 (G): H 7.818 7.818 8.377 -0.559 RESID 444 (K): HA 4.350 4.350 4.659 -0.309 RESID 444 (K): H 7.716 7.716 8.106 -0.390 RESID 445 (T): HA 4.781 4.781 5.127 -0.346 RESID 445 (T): H 8.526 8.526 8.789 -0.263 RESID 446 (Y): HA 4.501 4.501 4.574 -0.073 RESID 446 (Y): H 8.551 8.551 8.281 0.270 RESID 447 (Y): HA 4.970 4.970 5.433 -0.463 RESID 447 (Y): H 8.668 8.668 9.178 -0.510 RESID 448 (Y): HA 5.408 5.408 5.413 -0.005 RESID 448 (Y): H 9.188 9.188 9.643 -0.455 RESID 449 (N): HA 4.042 4.042 4.697 -0.655 RESID 449 (N): H 8.112 8.112 8.148 -0.036 RESID 450 (N): HA 3.968 3.968 4.203 -0.235 RESID 450 (N): H 8.382 8.382 8.068 0.314 RESID 451 (R): HA 3.975 3.975 4.276 -0.301 RESID 451 (R): H 8.316 8.316 7.491 0.825 RESID 452 (T): HA 3.464 3.464 4.410 -0.946 RESID 452 (T): H 7.579 7.579 8.570 -0.991 RESID 453 (W): HA 4.065 4.065 3.759 0.306 RESID 453 (W): H 7.654 7.654 7.767 -0.113 RESID 454 (E): HA 4.170 4.170 4.493 -0.323 RESID 454 (E): H 7.109 7.109 7.275 -0.166 RESID 455 (S): HA 5.831 5.831 5.819 0.012 RESID 455 (S): H 8.288 8.288 8.779 -0.491 RESID 456 (T): HA 4.624 4.624 4.728 -0.104 RESID 456 (T): H 9.146 9.146 8.951 0.195 RESID 457 (W): HA 4.796 4.796 4.863 -0.067 RESID 457 (W): H 8.307 8.307 8.708 -0.401 RESID 458 (E): HA 4.174 4.174 4.472 -0.298 RESID 458 (E): H 8.001 8.001 7.589 0.412 RESID 459 (K): HA 2.523 2.523 4.281 -1.758 RESID 459 (K): H 8.203 8.203 8.544 -0.341 RESID 460 (P): HA 3.703 3.703 4.073 -0.370 RESID 461 (Q): HA 3.575 3.575 3.905 -0.330 RESID 461 (Q): H 8.340 8.340 8.645 -0.305 RESID 462 (E): HA 3.936 3.936 4.121 -0.185 RESID 462 (E): H 8.860 8.860 8.486 0.374 RESID 463 (L): HA 4.196 4.196 4.552 -0.356 RESID 463 (L): H 7.395 7.395 7.478 -0.083 N HA C CA CB H RESID 430 (T): ----- -0.389 ----- ----- ----- 0.274 RESID 431 (A): ----- 0.029 ----- ----- ----- -0.858 RESID 432 (V): ----- -0.138 ----- ----- ----- -0.456 RESID 433 (S): ----- 0.148 ----- ----- ----- -0.240 RESID 434 (E): ----- -0.398 ----- ----- ----- 0.463 RESID 435 (W): ----- -0.164 ----- ----- ----- 0.236 RESID 436 (T): ----- -0.312 ----- ----- ----- 0.323 RESID 437 (E): ----- -0.269 ----- ----- ----- -0.180 RESID 438 (Y): ----- -0.151 ----- ----- ----- 0.459 RESID 439 (K): ----- 0.160 ----- ----- ----- -0.425 RESID 440 (T): ----- -0.243 ----- ----- ----- 0.488 RESID 441 (A): ----- -0.091 ----- ----- ----- 0.333 RESID 442 (D): ----- -0.088 ----- ----- ----- -0.164 RESID 443 (G): ----- ----- ----- ----- ----- -0.559 RESID 444 (K): ----- -0.309 ----- ----- ----- -0.390 RESID 445 (T): ----- -0.346 ----- ----- ----- -0.263 RESID 446 (Y): ----- -0.073 ----- ----- ----- 0.270 RESID 447 (Y): ----- -0.463 ----- ----- ----- -0.510 RESID 448 (Y): ----- -0.005 ----- ----- ----- -0.455 RESID 449 (N): ----- -0.655 ----- ----- ----- -0.036 RESID 450 (N): ----- -0.235 ----- ----- ----- 0.314 RESID 451 (R): ----- -0.301 ----- ----- ----- 0.825 RESID 452 (T): ----- -0.946 ----- ----- ----- -0.991 RESID 453 (W): ----- 0.306 ----- ----- ----- -0.113 RESID 454 (E): ----- -0.323 ----- ----- ----- -0.166 RESID 455 (S): ----- 0.012 ----- ----- ----- -0.491 RESID 456 (T): ----- -0.104 ----- ----- ----- 0.195 RESID 457 (W): ----- -0.067 ----- ----- ----- -0.401 RESID 458 (E): ----- -0.298 ----- ----- ----- 0.412 RESID 459 (K): ----- -1.758 ----- ----- ----- -0.341 RESID 460 (P): ----- -0.370 ----- ----- ----- ----- RESID 461 (Q): ----- -0.330 ----- ----- ----- -0.305 RESID 462 (E): ----- -0.185 ----- ----- ----- 0.374 RESID 463 (L): ----- -0.356 ----- ----- ----- -0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 36 Average Difference: 0.248 +/- 0.362 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: 0.425 ppm Count: 34 Average Difference: 0.079 +/- 0.424 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.159 4.159 5.096 -0.937 RESID 429 (A): H 8.092 8.092 8.128 -0.036 RESID 430 (T): HA 4.095 4.095 4.267 -0.172 RESID 430 (T): H 8.044 8.044 9.012 -0.968 RESID 431 (A): HA 4.155 4.155 4.030 0.125 RESID 431 (A): H 8.167 8.167 7.882 0.285 RESID 432 (V): HA 3.900 3.900 3.754 0.146 RESID 432 (V): H 8.032 8.032 8.095 -0.063 RESID 433 (S): HA 4.289 4.289 4.216 0.073 RESID 433 (S): H 8.223 8.223 8.736 -0.513 RESID 434 (E): HA 3.965 3.965 4.082 -0.117 RESID 434 (E): H 8.644 8.644 8.387 0.257 RESID 435 (W): HA 5.139 5.139 5.610 -0.471 RESID 435 (W): H 8.051 8.051 7.653 0.398 RESID 436 (T): HA 4.343 4.343 4.599 -0.256 RESID 436 (T): H 9.331 9.331 9.144 0.187 RESID 437 (E): HA 4.187 4.187 4.588 -0.401 RESID 437 (E): H 8.371 8.371 8.494 -0.123 RESID 438 (Y): HA 4.367 4.367 4.596 -0.229 RESID 438 (Y): H 8.463 8.463 8.034 0.429 RESID 439 (K): HA 5.253 5.253 4.818 0.435 RESID 439 (K): H 7.992 7.992 8.518 -0.526 RESID 440 (T): HA 4.460 4.460 4.734 -0.274 RESID 440 (T): H 9.072 9.072 8.472 0.600 RESID 441 (A): HA 3.950 3.950 4.030 -0.080 RESID 441 (A): H 9.025 9.025 8.773 0.252 RESID 442 (D): HA 4.459 4.459 4.591 -0.132 RESID 442 (D): H 7.874 7.874 7.990 -0.116 RESID 443 (G): H 7.818 7.818 8.245 -0.427 RESID 444 (K): HA 4.350 4.350 4.813 -0.463 RESID 444 (K): H 7.716 7.716 8.311 -0.595 RESID 445 (T): HA 4.781 4.781 5.028 -0.247 RESID 445 (T): H 8.526 8.526 8.817 -0.291 RESID 446 (Y): HA 4.501 4.501 4.165 0.336 RESID 446 (Y): H 8.551 8.551 8.347 0.204 RESID 447 (Y): HA 4.970 4.970 5.117 -0.147 RESID 447 (Y): H 8.668 8.668 8.381 0.287 RESID 448 (Y): HA 5.408 5.408 5.601 -0.193 RESID 448 (Y): H 9.188 9.188 9.563 -0.375 RESID 449 (N): HA 4.042 4.042 4.571 -0.529 RESID 449 (N): H 8.112 8.112 8.538 -0.426 RESID 450 (N): HA 3.968 3.968 4.736 -0.768 RESID 450 (N): H 8.382 8.382 8.553 -0.171 RESID 451 (R): HA 3.975 3.975 3.897 0.078 RESID 451 (R): H 8.316 8.316 7.813 0.503 RESID 452 (T): HA 3.464 3.464 3.819 -0.355 RESID 452 (T): H 7.579 7.579 7.564 0.015 RESID 453 (W): HA 4.065 4.065 4.018 0.047 RESID 453 (W): H 7.654 7.654 7.410 0.244 RESID 454 (E): HA 4.170 4.170 4.356 -0.186 RESID 454 (E): H 7.109 7.109 7.133 -0.024 RESID 455 (S): HA 5.831 5.831 5.357 0.474 RESID 455 (S): H 8.288 8.288 8.519 -0.231 RESID 456 (T): HA 4.624 4.624 4.622 0.002 RESID 456 (T): H 9.146 9.146 8.940 0.206 RESID 457 (W): HA 4.796 4.796 4.866 -0.070 RESID 457 (W): H 8.307 8.307 8.690 -0.383 RESID 458 (E): HA 4.174 4.174 4.357 -0.183 RESID 458 (E): H 8.001 8.001 7.622 0.379 RESID 459 (K): HA 2.523 2.523 4.022 -1.499 RESID 459 (K): H 8.203 8.203 8.388 -0.185 RESID 460 (P): HA 3.703 3.703 4.044 -0.341 RESID 461 (Q): HA 3.575 3.575 3.885 -0.310 RESID 461 (Q): H 8.340 8.340 8.630 -0.290 RESID 462 (E): HA 3.936 3.936 4.233 -0.297 RESID 462 (E): H 8.860 8.860 8.594 0.266 RESID 463 (L): HA 4.196 4.196 4.579 -0.383 RESID 463 (L): H 7.395 7.395 7.635 -0.240 N HA C CA CB H RESID 430 (T): ----- -0.172 ----- ----- ----- -0.968 RESID 431 (A): ----- 0.125 ----- ----- ----- 0.285 RESID 432 (V): ----- 0.146 ----- ----- ----- -0.063 RESID 433 (S): ----- 0.073 ----- ----- ----- -0.513 RESID 434 (E): ----- -0.117 ----- ----- ----- 0.257 RESID 435 (W): ----- -0.471 ----- ----- ----- 0.398 RESID 436 (T): ----- -0.256 ----- ----- ----- 0.187 RESID 437 (E): ----- -0.401 ----- ----- ----- -0.123 RESID 438 (Y): ----- -0.229 ----- ----- ----- 0.429 RESID 439 (K): ----- 0.435 ----- ----- ----- -0.526 RESID 440 (T): ----- -0.274 ----- ----- ----- 0.600 RESID 441 (A): ----- -0.080 ----- ----- ----- 0.252 RESID 442 (D): ----- -0.132 ----- ----- ----- -0.116 RESID 443 (G): ----- ----- ----- ----- ----- -0.427 RESID 444 (K): ----- -0.463 ----- ----- ----- -0.595 RESID 445 (T): ----- -0.247 ----- ----- ----- -0.291 RESID 446 (Y): ----- 0.336 ----- ----- ----- 0.204 RESID 447 (Y): ----- -0.147 ----- ----- ----- 0.287 RESID 448 (Y): ----- -0.193 ----- ----- ----- -0.375 RESID 449 (N): ----- -0.529 ----- ----- ----- -0.426 RESID 450 (N): ----- -0.768 ----- ----- ----- -0.171 RESID 451 (R): ----- 0.078 ----- ----- ----- 0.503 RESID 452 (T): ----- -0.355 ----- ----- ----- 0.015 RESID 453 (W): ----- 0.047 ----- ----- ----- 0.244 RESID 454 (E): ----- -0.186 ----- ----- ----- -0.024 RESID 455 (S): ----- 0.474 ----- ----- ----- -0.231 RESID 456 (T): ----- 0.002 ----- ----- ----- 0.206 RESID 457 (W): ----- -0.070 ----- ----- ----- -0.383 RESID 458 (E): ----- -0.183 ----- ----- ----- 0.379 RESID 459 (K): ----- -1.499 ----- ----- ----- -0.185 RESID 460 (P): ----- -0.341 ----- ----- ----- ----- RESID 461 (Q): ----- -0.310 ----- ----- ----- -0.290 RESID 462 (E): ----- -0.297 ----- ----- ----- 0.266 RESID 463 (L): ----- -0.383 ----- ----- ----- -0.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 36 Average Difference: 0.200 +/- 0.375 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: 0.364 ppm Count: 34 Average Difference: 0.043 +/- 0.367 ppm