For BMRB entry 25309: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.538 -0.251 RESID 433 (S): H 8.240 8.240 8.522 -0.282 RESID 434 (E): HA 4.008 4.008 4.361 -0.353 RESID 434 (E): H 8.659 8.659 8.196 0.463 RESID 435 (W): HA 5.073 5.073 4.872 0.201 RESID 435 (W): H 8.112 8.112 7.771 0.341 RESID 436 (T): HA 4.543 4.543 4.822 -0.279 RESID 436 (T): H 9.310 9.310 9.076 0.234 RESID 437 (E): HA 4.160 4.160 4.453 -0.293 RESID 437 (E): H 8.558 8.558 8.955 -0.397 RESID 438 (R): HA 4.165 4.165 4.351 -0.186 RESID 438 (R): H 8.486 8.486 7.792 0.694 RESID 439 (K): HA 5.311 5.311 4.616 0.695 RESID 439 (K): H 7.957 7.957 8.558 -0.601 RESID 440 (T): HA 4.627 4.627 4.515 0.112 RESID 440 (T): H 9.140 9.140 8.729 0.411 RESID 441 (A): HA 3.971 3.971 4.212 -0.241 RESID 441 (A): H 9.086 9.086 8.812 0.274 RESID 442 (D): HA 4.477 4.477 4.501 -0.024 RESID 442 (D): H 7.881 7.881 7.744 0.137 RESID 443 (G): H 7.783 7.783 8.003 -0.220 RESID 444 (K): HA 4.355 4.355 4.751 -0.396 RESID 444 (K): H 7.831 7.831 7.667 0.164 RESID 445 (T): HA 4.687 4.687 5.073 -0.386 RESID 445 (T): H 8.631 8.631 8.670 -0.039 RESID 446 (Y): HA 4.328 4.328 4.702 -0.374 RESID 446 (Y): H 8.531 8.531 8.129 0.402 RESID 447 (Y): HA 4.911 4.911 4.779 0.132 RESID 447 (Y): H 8.692 8.692 8.540 0.152 RESID 448 (Y): HA 5.346 5.346 5.321 0.025 RESID 448 (Y): H 9.076 9.076 9.298 -0.222 RESID 449 (N): HA 4.036 4.036 4.676 -0.640 RESID 449 (N): H 7.976 7.976 8.420 -0.444 RESID 450 (N): HA 3.948 3.948 4.546 -0.598 RESID 450 (N): H 8.329 8.329 8.692 -0.363 RESID 451 (R): HA 4.066 4.066 4.294 -0.228 RESID 451 (R): H 8.322 8.322 8.046 0.276 RESID 452 (T): HA 3.762 3.762 4.310 -0.548 RESID 452 (T): H 7.740 7.740 8.662 -0.922 RESID 453 (L): HA 3.513 3.513 3.666 -0.153 RESID 453 (L): H 7.656 7.656 7.556 0.100 RESID 454 (E): HA 4.057 4.057 4.259 -0.202 RESID 454 (E): H 6.933 6.933 7.137 -0.204 RESID 455 (S): HA 5.784 5.784 5.290 0.494 RESID 455 (S): H 8.216 8.216 8.641 -0.425 RESID 456 (T): HA 4.578 4.578 4.744 -0.166 RESID 456 (T): H 9.230 9.230 8.151 1.079 RESID 457 (W): HA 4.726 4.726 4.996 -0.270 RESID 457 (W): H 8.382 8.382 8.785 -0.403 RESID 458 (E): HA 4.197 4.197 4.648 -0.451 RESID 458 (E): H 7.937 7.937 7.690 0.247 RESID 459 (K): HA 2.527 2.527 3.928 -1.401 RESID 459 (K): H 8.237 8.237 8.347 -0.110 RESID 460 (P): HA 3.704 3.704 4.067 -0.363 RESID 461 (Q): HA 3.536 3.536 3.816 -0.280 RESID 461 (Q): H 8.352 8.352 8.655 -0.303 RESID 462 (E): HA 3.910 3.910 4.091 -0.181 RESID 462 (E): H 8.885 8.885 8.505 0.380 RESID 463 (L): HA 4.222 4.222 4.384 -0.162 RESID 463 (L): H 7.317 7.317 7.817 -0.500 N HA C CA CB H RESID 434 (E): ----- -0.353 ----- ----- ----- 0.463 RESID 435 (W): ----- 0.201 ----- ----- ----- 0.341 RESID 436 (T): ----- -0.279 ----- ----- ----- 0.234 RESID 437 (E): ----- -0.293 ----- ----- ----- -0.397 RESID 438 (R): ----- -0.186 ----- ----- ----- 0.694 RESID 439 (K): ----- 0.695 ----- ----- ----- -0.601 RESID 440 (T): ----- 0.112 ----- ----- ----- 0.411 RESID 441 (A): ----- -0.241 ----- ----- ----- 0.274 RESID 442 (D): ----- -0.024 ----- ----- ----- 0.137 RESID 443 (G): ----- ----- ----- ----- ----- -0.220 RESID 444 (K): ----- -0.396 ----- ----- ----- 0.164 RESID 445 (T): ----- -0.386 ----- ----- ----- -0.039 RESID 446 (Y): ----- -0.374 ----- ----- ----- 0.402 RESID 447 (Y): ----- 0.132 ----- ----- ----- 0.152 RESID 448 (Y): ----- 0.025 ----- ----- ----- -0.222 RESID 449 (N): ----- -0.640 ----- ----- ----- -0.444 RESID 450 (N): ----- -0.598 ----- ----- ----- -0.363 RESID 451 (R): ----- -0.228 ----- ----- ----- 0.276 RESID 452 (T): ----- -0.548 ----- ----- ----- -0.922 RESID 453 (L): ----- -0.153 ----- ----- ----- 0.100 RESID 454 (E): ----- -0.202 ----- ----- ----- -0.204 RESID 455 (S): ----- 0.494 ----- ----- ----- -0.425 RESID 456 (T): ----- -0.166 ----- ----- ----- 1.079 RESID 457 (W): ----- -0.270 ----- ----- ----- -0.403 RESID 458 (E): ----- -0.451 ----- ----- ----- 0.247 RESID 459 (K): ----- -1.401 ----- ----- ----- -0.110 RESID 460 (P): ----- -0.363 ----- ----- ----- ----- RESID 461 (Q): ----- -0.280 ----- ----- ----- -0.303 RESID 462 (E): ----- -0.181 ----- ----- ----- 0.380 RESID 463 (L): ----- -0.162 ----- ----- ----- -0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 32 Average Difference: 0.207 +/- 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: 0.425 ppm Count: 30 Average Difference: 0.003 +/- 0.432 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.231 0.056 RESID 433 (S): H 8.240 8.240 8.388 -0.148 RESID 434 (E): HA 4.008 4.008 4.350 -0.342 RESID 434 (E): H 8.659 8.659 7.972 0.687 RESID 435 (W): HA 5.073 5.073 5.030 0.043 RESID 435 (W): H 8.112 8.112 8.092 0.020 RESID 436 (T): HA 4.543 4.543 4.644 -0.101 RESID 436 (T): H 9.310 9.310 9.072 0.238 RESID 437 (E): HA 4.160 4.160 4.384 -0.224 RESID 437 (E): H 8.558 8.558 8.838 -0.280 RESID 438 (R): HA 4.165 4.165 4.372 -0.207 RESID 438 (R): H 8.486 8.486 7.521 0.965 RESID 439 (K): HA 5.311 5.311 4.345 0.966 RESID 439 (K): H 7.957 7.957 8.610 -0.653 RESID 440 (T): HA 4.627 4.627 4.534 0.093 RESID 440 (T): H 9.140 9.140 8.517 0.623 RESID 441 (A): HA 3.971 3.971 4.182 -0.211 RESID 441 (A): H 9.086 9.086 8.809 0.277 RESID 442 (D): HA 4.477 4.477 4.553 -0.076 RESID 442 (D): H 7.881 7.881 8.041 -0.160 RESID 443 (G): H 7.783 7.783 7.972 -0.189 RESID 444 (K): HA 4.355 4.355 4.715 -0.360 RESID 444 (K): H 7.831 7.831 7.632 0.199 RESID 445 (T): HA 4.687 4.687 5.015 -0.328 RESID 445 (T): H 8.631 8.631 8.635 -0.004 RESID 446 (Y): HA 4.328 4.328 4.397 -0.069 RESID 446 (Y): H 8.531 8.531 7.998 0.533 RESID 447 (Y): HA 4.911 4.911 5.076 -0.165 RESID 447 (Y): H 8.692 8.692 8.394 0.298 RESID 448 (Y): HA 5.346 5.346 5.375 -0.029 RESID 448 (Y): H 9.076 9.076 8.837 0.239 RESID 449 (N): HA 4.036 4.036 4.608 -0.572 RESID 449 (N): H 7.976 7.976 8.473 -0.497 RESID 450 (N): HA 3.948 3.948 4.265 -0.317 RESID 450 (N): H 8.329 8.329 8.417 -0.088 RESID 451 (R): HA 4.066 4.066 4.208 -0.142 RESID 451 (R): H 8.322 8.322 7.581 0.741 RESID 452 (T): HA 3.762 3.762 4.325 -0.563 RESID 452 (T): H 7.740 7.740 8.471 -0.731 RESID 453 (L): HA 3.513 3.513 3.614 -0.101 RESID 453 (L): H 7.656 7.656 7.569 0.087 RESID 454 (E): HA 4.057 4.057 4.519 -0.462 RESID 454 (E): H 6.933 6.933 7.265 -0.332 RESID 455 (S): HA 5.784 5.784 5.678 0.106 RESID 455 (S): H 8.216 8.216 8.826 -0.610 RESID 456 (T): HA 4.578 4.578 4.796 -0.218 RESID 456 (T): H 9.230 9.230 8.713 0.517 RESID 457 (W): HA 4.726 4.726 4.829 -0.103 RESID 457 (W): H 8.382 8.382 8.806 -0.424 RESID 458 (E): HA 4.197 4.197 4.605 -0.408 RESID 458 (E): H 7.937 7.937 7.756 0.180 RESID 459 (K): HA 2.527 2.527 4.265 -1.738 RESID 459 (K): H 8.237 8.237 8.635 -0.398 RESID 460 (P): HA 3.704 3.704 4.071 -0.367 RESID 461 (Q): HA 3.536 3.536 3.878 -0.342 RESID 461 (Q): H 8.352 8.352 8.749 -0.397 RESID 462 (E): HA 3.910 3.910 4.181 -0.271 RESID 462 (E): H 8.885 8.885 8.462 0.423 RESID 463 (L): HA 4.222 4.222 4.413 -0.191 RESID 463 (L): H 7.317 7.317 7.759 -0.442 N HA C CA CB H RESID 434 (E): ----- -0.342 ----- ----- ----- 0.687 RESID 435 (W): ----- 0.043 ----- ----- ----- 0.020 RESID 436 (T): ----- -0.101 ----- ----- ----- 0.238 RESID 437 (E): ----- -0.224 ----- ----- ----- -0.280 RESID 438 (R): ----- -0.207 ----- ----- ----- 0.965 RESID 439 (K): ----- 0.966 ----- ----- ----- -0.653 RESID 440 (T): ----- 0.093 ----- ----- ----- 0.623 RESID 441 (A): ----- -0.211 ----- ----- ----- 0.277 RESID 442 (D): ----- -0.076 ----- ----- ----- -0.160 RESID 443 (G): ----- ----- ----- ----- ----- -0.189 RESID 444 (K): ----- -0.360 ----- ----- ----- 0.199 RESID 445 (T): ----- -0.328 ----- ----- ----- -0.004 RESID 446 (Y): ----- -0.069 ----- ----- ----- 0.533 RESID 447 (Y): ----- -0.165 ----- ----- ----- 0.298 RESID 448 (Y): ----- -0.029 ----- ----- ----- 0.239 RESID 449 (N): ----- -0.572 ----- ----- ----- -0.497 RESID 450 (N): ----- -0.317 ----- ----- ----- -0.088 RESID 451 (R): ----- -0.142 ----- ----- ----- 0.741 RESID 452 (T): ----- -0.563 ----- ----- ----- -0.731 RESID 453 (L): ----- -0.101 ----- ----- ----- 0.087 RESID 454 (E): ----- -0.462 ----- ----- ----- -0.332 RESID 455 (S): ----- 0.106 ----- ----- ----- -0.610 RESID 456 (T): ----- -0.218 ----- ----- ----- 0.517 RESID 457 (W): ----- -0.103 ----- ----- ----- -0.424 RESID 458 (E): ----- -0.408 ----- ----- ----- 0.180 RESID 459 (K): ----- -1.738 ----- ----- ----- -0.398 RESID 460 (P): ----- -0.367 ----- ----- ----- ----- RESID 461 (Q): ----- -0.342 ----- ----- ----- -0.397 RESID 462 (E): ----- -0.271 ----- ----- ----- 0.423 RESID 463 (L): ----- -0.191 ----- ----- ----- -0.442 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 32 Average Difference: 0.201 +/- 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: 0.447 ppm Count: 30 Average Difference: -0.023 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.708 -0.421 RESID 433 (S): H 8.240 8.240 8.490 -0.250 RESID 434 (E): HA 4.008 4.008 4.542 -0.534 RESID 434 (E): H 8.659 8.659 8.762 -0.103 RESID 435 (W): HA 5.073 5.073 5.022 0.051 RESID 435 (W): H 8.112 8.112 7.893 0.219 RESID 436 (T): HA 4.543 4.543 4.567 -0.024 RESID 436 (T): H 9.310 9.310 8.831 0.479 RESID 437 (E): HA 4.160 4.160 4.067 0.093 RESID 437 (E): H 8.558 8.558 8.766 -0.208 RESID 438 (R): HA 4.165 4.165 4.496 -0.331 RESID 438 (R): H 8.486 8.486 7.768 0.718 RESID 439 (K): HA 5.311 5.311 4.882 0.429 RESID 439 (K): H 7.957 7.957 8.556 -0.599 RESID 440 (T): HA 4.627 4.627 4.522 0.105 RESID 440 (T): H 9.140 9.140 8.727 0.413 RESID 441 (A): HA 3.971 3.971 4.204 -0.233 RESID 441 (A): H 9.086 9.086 8.709 0.377 RESID 442 (D): HA 4.477 4.477 4.594 -0.117 RESID 442 (D): H 7.881 7.881 7.830 0.051 RESID 443 (G): H 7.783 7.783 8.012 -0.229 RESID 444 (K): HA 4.355 4.355 4.759 -0.404 RESID 444 (K): H 7.831 7.831 7.638 0.193 RESID 445 (T): HA 4.687 4.687 5.070 -0.383 RESID 445 (T): H 8.631 8.631 8.754 -0.123 RESID 446 (Y): HA 4.328 4.328 4.840 -0.512 RESID 446 (Y): H 8.531 8.531 8.361 0.170 RESID 447 (Y): HA 4.911 4.911 5.117 -0.206 RESID 447 (Y): H 8.692 8.692 8.944 -0.252 RESID 448 (Y): HA 5.346 5.346 5.623 -0.277 RESID 448 (Y): H 9.076 9.076 8.401 0.675 RESID 449 (N): HA 4.036 4.036 4.503 -0.467 RESID 449 (N): H 7.976 7.976 8.278 -0.302 RESID 450 (N): HA 3.948 3.948 4.192 -0.244 RESID 450 (N): H 8.329 8.329 8.533 -0.204 RESID 451 (R): HA 4.066 4.066 4.370 -0.304 RESID 451 (R): H 8.322 8.322 8.016 0.306 RESID 452 (T): HA 3.762 3.762 4.315 -0.553 RESID 452 (T): H 7.740 7.740 8.223 -0.483 RESID 453 (L): HA 3.513 3.513 3.718 -0.205 RESID 453 (L): H 7.656 7.656 7.604 0.052 RESID 454 (E): HA 4.057 4.057 4.542 -0.485 RESID 454 (E): H 6.933 6.933 7.201 -0.268 RESID 455 (S): HA 5.784 5.784 5.566 0.218 RESID 455 (S): H 8.216 8.216 8.966 -0.750 RESID 456 (T): HA 4.578 4.578 4.777 -0.199 RESID 456 (T): H 9.230 9.230 9.069 0.161 RESID 457 (W): HA 4.726 4.726 5.002 -0.276 RESID 457 (W): H 8.382 8.382 8.780 -0.398 RESID 458 (E): HA 4.197 4.197 4.684 -0.487 RESID 458 (E): H 7.937 7.937 7.602 0.335 RESID 459 (K): HA 2.527 2.527 3.746 -1.219 RESID 459 (K): H 8.237 8.237 8.470 -0.233 RESID 460 (P): HA 3.704 3.704 4.125 -0.421 RESID 461 (Q): HA 3.536 3.536 3.909 -0.373 RESID 461 (Q): H 8.352 8.352 8.586 -0.234 RESID 462 (E): HA 3.910 3.910 4.228 -0.318 RESID 462 (E): H 8.885 8.885 8.312 0.573 RESID 463 (L): HA 4.222 4.222 4.448 -0.226 RESID 463 (L): H 7.317 7.317 7.536 -0.219 N HA C CA CB H RESID 434 (E): ----- -0.534 ----- ----- ----- -0.103 RESID 435 (W): ----- 0.051 ----- ----- ----- 0.219 RESID 436 (T): ----- -0.024 ----- ----- ----- 0.479 RESID 437 (E): ----- 0.093 ----- ----- ----- -0.208 RESID 438 (R): ----- -0.331 ----- ----- ----- 0.718 RESID 439 (K): ----- 0.429 ----- ----- ----- -0.599 RESID 440 (T): ----- 0.105 ----- ----- ----- 0.413 RESID 441 (A): ----- -0.233 ----- ----- ----- 0.377 RESID 442 (D): ----- -0.117 ----- ----- ----- 0.051 RESID 443 (G): ----- ----- ----- ----- ----- -0.229 RESID 444 (K): ----- -0.404 ----- ----- ----- 0.193 RESID 445 (T): ----- -0.383 ----- ----- ----- -0.123 RESID 446 (Y): ----- -0.512 ----- ----- ----- 0.170 RESID 447 (Y): ----- -0.206 ----- ----- ----- -0.252 RESID 448 (Y): ----- -0.277 ----- ----- ----- 0.675 RESID 449 (N): ----- -0.467 ----- ----- ----- -0.302 RESID 450 (N): ----- -0.244 ----- ----- ----- -0.204 RESID 451 (R): ----- -0.304 ----- ----- ----- 0.306 RESID 452 (T): ----- -0.553 ----- ----- ----- -0.483 RESID 453 (L): ----- -0.205 ----- ----- ----- 0.052 RESID 454 (E): ----- -0.485 ----- ----- ----- -0.268 RESID 455 (S): ----- 0.218 ----- ----- ----- -0.750 RESID 456 (T): ----- -0.199 ----- ----- ----- 0.161 RESID 457 (W): ----- -0.276 ----- ----- ----- -0.398 RESID 458 (E): ----- -0.487 ----- ----- ----- 0.335 RESID 459 (K): ----- -1.219 ----- ----- ----- -0.233 RESID 460 (P): ----- -0.421 ----- ----- ----- ----- RESID 461 (Q): ----- -0.373 ----- ----- ----- -0.234 RESID 462 (E): ----- -0.318 ----- ----- ----- 0.573 RESID 463 (L): ----- -0.226 ----- ----- ----- -0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 32 Average Difference: 0.251 +/- 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: 0.370 ppm Count: 30 Average Difference: 0.004 +/- 0.377 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.897 -0.610 RESID 433 (S): H 8.240 8.240 8.310 -0.070 RESID 434 (E): HA 4.008 4.008 4.478 -0.470 RESID 434 (E): H 8.659 8.659 8.567 0.092 RESID 435 (W): HA 5.073 5.073 5.099 -0.026 RESID 435 (W): H 8.112 8.112 7.538 0.574 RESID 436 (T): HA 4.543 4.543 4.789 -0.246 RESID 436 (T): H 9.310 9.310 9.098 0.212 RESID 437 (E): HA 4.160 4.160 4.482 -0.322 RESID 437 (E): H 8.558 8.558 8.803 -0.245 RESID 438 (R): HA 4.165 4.165 4.412 -0.247 RESID 438 (R): H 8.486 8.486 8.549 -0.063 RESID 439 (K): HA 5.311 5.311 4.738 0.573 RESID 439 (K): H 7.957 7.957 8.538 -0.581 RESID 440 (T): HA 4.627 4.627 4.526 0.101 RESID 440 (T): H 9.140 9.140 8.867 0.273 RESID 441 (A): HA 3.971 3.971 4.209 -0.238 RESID 441 (A): H 9.086 9.086 8.715 0.371 RESID 442 (D): HA 4.477 4.477 4.513 -0.036 RESID 442 (D): H 7.881 7.881 7.905 -0.024 RESID 443 (G): H 7.783 7.783 8.171 -0.388 RESID 444 (K): HA 4.355 4.355 4.733 -0.378 RESID 444 (K): H 7.831 7.831 7.678 0.153 RESID 445 (T): HA 4.687 4.687 5.059 -0.372 RESID 445 (T): H 8.631 8.631 8.673 -0.042 RESID 446 (Y): HA 4.328 4.328 5.118 -0.790 RESID 446 (Y): H 8.531 8.531 8.488 0.043 RESID 447 (Y): HA 4.911 4.911 4.851 0.060 RESID 447 (Y): H 8.692 8.692 9.266 -0.574 RESID 448 (Y): HA 5.346 5.346 5.432 -0.086 RESID 448 (Y): H 9.076 9.076 9.419 -0.343 RESID 449 (N): HA 4.036 4.036 4.615 -0.579 RESID 449 (N): H 7.976 7.976 8.539 -0.563 RESID 450 (N): HA 3.948 3.948 4.201 -0.253 RESID 450 (N): H 8.329 8.329 8.217 0.112 RESID 451 (R): HA 4.066 4.066 4.206 -0.140 RESID 451 (R): H 8.322 8.322 7.750 0.572 RESID 452 (T): HA 3.762 3.762 4.302 -0.540 RESID 452 (T): H 7.740 7.740 7.812 -0.072 RESID 453 (L): HA 3.513 3.513 3.615 -0.102 RESID 453 (L): H 7.656 7.656 7.769 -0.113 RESID 454 (E): HA 4.057 4.057 4.360 -0.303 RESID 454 (E): H 6.933 6.933 7.162 -0.229 RESID 455 (S): HA 5.784 5.784 5.751 0.033 RESID 455 (S): H 8.216 8.216 8.632 -0.416 RESID 456 (T): HA 4.578 4.578 4.759 -0.181 RESID 456 (T): H 9.230 9.230 8.978 0.252 RESID 457 (W): HA 4.726 4.726 4.894 -0.168 RESID 457 (W): H 8.382 8.382 8.568 -0.186 RESID 458 (E): HA 4.197 4.197 4.662 -0.465 RESID 458 (E): H 7.937 7.937 8.053 -0.116 RESID 459 (K): HA 2.527 2.527 3.604 -1.077 RESID 459 (K): H 8.237 8.237 8.482 -0.245 RESID 460 (P): HA 3.704 3.704 4.057 -0.353 RESID 461 (Q): HA 3.536 3.536 3.861 -0.325 RESID 461 (Q): H 8.352 8.352 8.707 -0.355 RESID 462 (E): HA 3.910 3.910 4.133 -0.223 RESID 462 (E): H 8.885 8.885 8.420 0.465 RESID 463 (L): HA 4.222 4.222 4.620 -0.398 RESID 463 (L): H 7.317 7.317 8.048 -0.731 N HA C CA CB H RESID 434 (E): ----- -0.470 ----- ----- ----- 0.092 RESID 435 (W): ----- -0.026 ----- ----- ----- 0.574 RESID 436 (T): ----- -0.246 ----- ----- ----- 0.212 RESID 437 (E): ----- -0.322 ----- ----- ----- -0.245 RESID 438 (R): ----- -0.247 ----- ----- ----- -0.063 RESID 439 (K): ----- 0.573 ----- ----- ----- -0.581 RESID 440 (T): ----- 0.101 ----- ----- ----- 0.273 RESID 441 (A): ----- -0.238 ----- ----- ----- 0.371 RESID 442 (D): ----- -0.036 ----- ----- ----- -0.024 RESID 443 (G): ----- ----- ----- ----- ----- -0.388 RESID 444 (K): ----- -0.378 ----- ----- ----- 0.153 RESID 445 (T): ----- -0.372 ----- ----- ----- -0.042 RESID 446 (Y): ----- -0.790 ----- ----- ----- 0.043 RESID 447 (Y): ----- 0.060 ----- ----- ----- -0.574 RESID 448 (Y): ----- -0.086 ----- ----- ----- -0.343 RESID 449 (N): ----- -0.579 ----- ----- ----- -0.563 RESID 450 (N): ----- -0.253 ----- ----- ----- 0.112 RESID 451 (R): ----- -0.140 ----- ----- ----- 0.572 RESID 452 (T): ----- -0.540 ----- ----- ----- -0.072 RESID 453 (L): ----- -0.102 ----- ----- ----- -0.113 RESID 454 (E): ----- -0.303 ----- ----- ----- -0.229 RESID 455 (S): ----- 0.033 ----- ----- ----- -0.416 RESID 456 (T): ----- -0.181 ----- ----- ----- 0.252 RESID 457 (W): ----- -0.168 ----- ----- ----- -0.186 RESID 458 (E): ----- -0.465 ----- ----- ----- -0.116 RESID 459 (K): ----- -1.077 ----- ----- ----- -0.245 RESID 460 (P): ----- -0.353 ----- ----- ----- ----- RESID 461 (Q): ----- -0.325 ----- ----- ----- -0.355 RESID 462 (E): ----- -0.223 ----- ----- ----- 0.465 RESID 463 (L): ----- -0.398 ----- ----- ----- -0.731 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 32 Average Difference: 0.251 +/- 0.309 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: 0.345 ppm Count: 30 Average Difference: 0.075 +/- 0.343 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.927 -0.640 RESID 433 (S): H 8.240 8.240 8.245 -0.005 RESID 434 (E): HA 4.008 4.008 4.632 -0.624 RESID 434 (E): H 8.659 8.659 9.052 -0.393 RESID 435 (W): HA 5.073 5.073 4.874 0.199 RESID 435 (W): H 8.112 8.112 8.142 -0.030 RESID 436 (T): HA 4.543 4.543 4.380 0.163 RESID 436 (T): H 9.310 9.310 8.990 0.320 RESID 437 (E): HA 4.160 4.160 3.932 0.228 RESID 437 (E): H 8.558 8.558 8.769 -0.211 RESID 438 (R): HA 4.165 4.165 4.406 -0.241 RESID 438 (R): H 8.486 8.486 7.839 0.647 RESID 439 (K): HA 5.311 5.311 5.279 0.032 RESID 439 (K): H 7.957 7.957 8.423 -0.466 RESID 440 (T): HA 4.627 4.627 4.612 0.015 RESID 440 (T): H 9.140 9.140 8.901 0.239 RESID 441 (A): HA 3.971 3.971 4.120 -0.149 RESID 441 (A): H 9.086 9.086 8.856 0.230 RESID 442 (D): HA 4.477 4.477 4.551 -0.074 RESID 442 (D): H 7.881 7.881 8.085 -0.204 RESID 443 (G): H 7.783 7.783 8.029 -0.246 RESID 444 (K): HA 4.355 4.355 4.902 -0.547 RESID 444 (K): H 7.831 7.831 7.722 0.109 RESID 445 (T): HA 4.687 4.687 4.965 -0.278 RESID 445 (T): H 8.631 8.631 8.899 -0.268 RESID 446 (Y): HA 4.328 4.328 5.166 -0.838 RESID 446 (Y): H 8.531 8.531 8.225 0.306 RESID 447 (Y): HA 4.911 4.911 5.130 -0.220 RESID 447 (Y): H 8.692 8.692 9.176 -0.484 RESID 448 (Y): HA 5.346 5.346 4.931 0.415 RESID 448 (Y): H 9.076 9.076 9.162 -0.086 RESID 449 (N): HA 4.036 4.036 4.886 -0.850 RESID 449 (N): H 7.976 7.976 8.526 -0.550 RESID 450 (N): HA 3.948 3.948 4.704 -0.756 RESID 450 (N): H 8.329 8.329 8.339 -0.010 RESID 451 (R): HA 4.066 4.066 4.374 -0.308 RESID 451 (R): H 8.322 8.322 8.068 0.254 RESID 452 (T): HA 3.762 3.762 4.306 -0.544 RESID 452 (T): H 7.740 7.740 8.440 -0.700 RESID 453 (L): HA 3.513 3.513 3.863 -0.350 RESID 453 (L): H 7.656 7.656 7.870 -0.214 RESID 454 (E): HA 4.057 4.057 4.480 -0.423 RESID 454 (E): H 6.933 6.933 7.656 -0.723 RESID 455 (S): HA 5.784 5.784 5.777 0.007 RESID 455 (S): H 8.216 8.216 8.556 -0.340 RESID 456 (T): HA 4.578 4.578 4.819 -0.241 RESID 456 (T): H 9.230 9.230 8.920 0.310 RESID 457 (W): HA 4.726 4.726 5.110 -0.384 RESID 457 (W): H 8.382 8.382 8.555 -0.173 RESID 458 (E): HA 4.197 4.197 4.486 -0.289 RESID 458 (E): H 7.937 7.937 7.734 0.203 RESID 459 (K): HA 2.527 2.527 4.103 -1.576 RESID 459 (K): H 8.237 8.237 8.519 -0.282 RESID 460 (P): HA 3.704 3.704 4.173 -0.469 RESID 461 (Q): HA 3.536 3.536 3.891 -0.355 RESID 461 (Q): H 8.352 8.352 8.646 -0.294 RESID 462 (E): HA 3.910 3.910 4.115 -0.205 RESID 462 (E): H 8.885 8.885 8.512 0.373 RESID 463 (L): HA 4.222 4.222 4.504 -0.282 RESID 463 (L): H 7.317 7.317 7.495 -0.178 N HA C CA CB H RESID 434 (E): ----- -0.624 ----- ----- ----- -0.393 RESID 435 (W): ----- 0.199 ----- ----- ----- -0.030 RESID 436 (T): ----- 0.163 ----- ----- ----- 0.320 RESID 437 (E): ----- 0.228 ----- ----- ----- -0.211 RESID 438 (R): ----- -0.241 ----- ----- ----- 0.647 RESID 439 (K): ----- 0.032 ----- ----- ----- -0.466 RESID 440 (T): ----- 0.015 ----- ----- ----- 0.239 RESID 441 (A): ----- -0.149 ----- ----- ----- 0.230 RESID 442 (D): ----- -0.074 ----- ----- ----- -0.204 RESID 443 (G): ----- ----- ----- ----- ----- -0.246 RESID 444 (K): ----- -0.547 ----- ----- ----- 0.109 RESID 445 (T): ----- -0.278 ----- ----- ----- -0.268 RESID 446 (Y): ----- -0.838 ----- ----- ----- 0.306 RESID 447 (Y): ----- -0.220 ----- ----- ----- -0.484 RESID 448 (Y): ----- 0.415 ----- ----- ----- -0.086 RESID 449 (N): ----- -0.850 ----- ----- ----- -0.550 RESID 450 (N): ----- -0.756 ----- ----- ----- -0.010 RESID 451 (R): ----- -0.308 ----- ----- ----- 0.254 RESID 452 (T): ----- -0.544 ----- ----- ----- -0.700 RESID 453 (L): ----- -0.350 ----- ----- ----- -0.214 RESID 454 (E): ----- -0.423 ----- ----- ----- -0.723 RESID 455 (S): ----- 0.007 ----- ----- ----- -0.340 RESID 456 (T): ----- -0.241 ----- ----- ----- 0.310 RESID 457 (W): ----- -0.384 ----- ----- ----- -0.173 RESID 458 (E): ----- -0.289 ----- ----- ----- 0.203 RESID 459 (K): ----- -1.576 ----- ----- ----- -0.282 RESID 460 (P): ----- -0.469 ----- ----- ----- ----- RESID 461 (Q): ----- -0.355 ----- ----- ----- -0.294 RESID 462 (E): ----- -0.205 ----- ----- ----- 0.373 RESID 463 (L): ----- -0.282 ----- ----- ----- -0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 32 Average Difference: 0.296 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 30 Average Difference: 0.096 +/- 0.339 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.279 0.008 RESID 433 (S): H 8.240 8.240 8.490 -0.250 RESID 434 (E): HA 4.008 4.008 4.361 -0.353 RESID 434 (E): H 8.659 8.659 8.753 -0.094 RESID 435 (W): HA 5.073 5.073 5.141 -0.068 RESID 435 (W): H 8.112 8.112 7.507 0.605 RESID 436 (T): HA 4.543 4.543 4.884 -0.341 RESID 436 (T): H 9.310 9.310 9.207 0.103 RESID 437 (E): HA 4.160 4.160 4.101 0.059 RESID 437 (E): H 8.558 8.558 8.746 -0.188 RESID 438 (R): HA 4.165 4.165 4.186 -0.021 RESID 438 (R): H 8.486 8.486 8.116 0.370 RESID 439 (K): HA 5.311 5.311 4.395 0.916 RESID 439 (K): H 7.957 7.957 8.447 -0.490 RESID 440 (T): HA 4.627 4.627 4.549 0.078 RESID 440 (T): H 9.140 9.140 8.847 0.293 RESID 441 (A): HA 3.971 3.971 4.129 -0.158 RESID 441 (A): H 9.086 9.086 8.819 0.267 RESID 442 (D): HA 4.477 4.477 4.565 -0.088 RESID 442 (D): H 7.881 7.881 7.991 -0.110 RESID 443 (G): H 7.783 7.783 7.858 -0.075 RESID 444 (K): HA 4.355 4.355 4.839 -0.484 RESID 444 (K): H 7.831 7.831 7.705 0.126 RESID 445 (T): HA 4.687 4.687 5.166 -0.479 RESID 445 (T): H 8.631 8.631 8.483 0.148 RESID 446 (Y): HA 4.328 4.328 5.017 -0.689 RESID 446 (Y): H 8.531 8.531 8.498 0.033 RESID 447 (Y): HA 4.911 4.911 5.070 -0.159 RESID 447 (Y): H 8.692 8.692 9.185 -0.493 RESID 448 (Y): HA 5.346 5.346 5.599 -0.253 RESID 448 (Y): H 9.076 9.076 9.618 -0.542 RESID 449 (N): HA 4.036 4.036 4.974 -0.938 RESID 449 (N): H 7.976 7.976 8.281 -0.305 RESID 450 (N): HA 3.948 3.948 4.360 -0.412 RESID 450 (N): H 8.329 8.329 8.310 0.019 RESID 451 (R): HA 4.066 4.066 4.212 -0.146 RESID 451 (R): H 8.322 8.322 7.709 0.613 RESID 452 (T): HA 3.762 3.762 4.245 -0.483 RESID 452 (T): H 7.740 7.740 8.239 -0.499 RESID 453 (L): HA 3.513 3.513 3.626 -0.113 RESID 453 (L): H 7.656 7.656 7.649 0.007 RESID 454 (E): HA 4.057 4.057 4.569 -0.512 RESID 454 (E): H 6.933 6.933 7.155 -0.222 RESID 455 (S): HA 5.784 5.784 5.872 -0.088 RESID 455 (S): H 8.216 8.216 8.723 -0.507 RESID 456 (T): HA 4.578 4.578 4.736 -0.158 RESID 456 (T): H 9.230 9.230 8.964 0.266 RESID 457 (W): HA 4.726 4.726 5.048 -0.322 RESID 457 (W): H 8.382 8.382 8.697 -0.315 RESID 458 (E): HA 4.197 4.197 4.617 -0.420 RESID 458 (E): H 7.937 7.937 7.612 0.325 RESID 459 (K): HA 2.527 2.527 3.981 -1.454 RESID 459 (K): H 8.237 8.237 8.286 -0.049 RESID 460 (P): HA 3.704 3.704 4.116 -0.412 RESID 461 (Q): HA 3.536 3.536 3.957 -0.421 RESID 461 (Q): H 8.352 8.352 8.606 -0.254 RESID 462 (E): HA 3.910 3.910 4.134 -0.224 RESID 462 (E): H 8.885 8.885 8.280 0.605 RESID 463 (L): HA 4.222 4.222 4.500 -0.278 RESID 463 (L): H 7.317 7.317 7.749 -0.432 N HA C CA CB H RESID 434 (E): ----- -0.353 ----- ----- ----- -0.094 RESID 435 (W): ----- -0.068 ----- ----- ----- 0.605 RESID 436 (T): ----- -0.341 ----- ----- ----- 0.103 RESID 437 (E): ----- 0.059 ----- ----- ----- -0.188 RESID 438 (R): ----- -0.021 ----- ----- ----- 0.370 RESID 439 (K): ----- 0.916 ----- ----- ----- -0.490 RESID 440 (T): ----- 0.078 ----- ----- ----- 0.293 RESID 441 (A): ----- -0.158 ----- ----- ----- 0.267 RESID 442 (D): ----- -0.088 ----- ----- ----- -0.110 RESID 443 (G): ----- ----- ----- ----- ----- -0.075 RESID 444 (K): ----- -0.484 ----- ----- ----- 0.126 RESID 445 (T): ----- -0.479 ----- ----- ----- 0.148 RESID 446 (Y): ----- -0.689 ----- ----- ----- 0.033 RESID 447 (Y): ----- -0.159 ----- ----- ----- -0.493 RESID 448 (Y): ----- -0.253 ----- ----- ----- -0.542 RESID 449 (N): ----- -0.938 ----- ----- ----- -0.305 RESID 450 (N): ----- -0.412 ----- ----- ----- 0.019 RESID 451 (R): ----- -0.146 ----- ----- ----- 0.613 RESID 452 (T): ----- -0.483 ----- ----- ----- -0.499 RESID 453 (L): ----- -0.113 ----- ----- ----- 0.007 RESID 454 (E): ----- -0.512 ----- ----- ----- -0.222 RESID 455 (S): ----- -0.088 ----- ----- ----- -0.507 RESID 456 (T): ----- -0.158 ----- ----- ----- 0.266 RESID 457 (W): ----- -0.322 ----- ----- ----- -0.315 RESID 458 (E): ----- -0.420 ----- ----- ----- 0.325 RESID 459 (K): ----- -1.454 ----- ----- ----- -0.049 RESID 460 (P): ----- -0.412 ----- ----- ----- ----- RESID 461 (Q): ----- -0.421 ----- ----- ----- -0.254 RESID 462 (E): ----- -0.224 ----- ----- ----- 0.605 RESID 463 (L): ----- -0.278 ----- ----- ----- -0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 32 Average Difference: 0.264 +/- 0.384 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: 0.343 ppm Count: 30 Average Difference: 0.035 +/- 0.347 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 5.137 -0.850 RESID 433 (S): H 8.240 8.240 8.592 -0.352 RESID 434 (E): HA 4.008 4.008 4.434 -0.426 RESID 434 (E): H 8.659 8.659 8.842 -0.183 RESID 435 (W): HA 5.073 5.073 5.131 -0.058 RESID 435 (W): H 8.112 8.112 8.056 0.056 RESID 436 (T): HA 4.543 4.543 4.758 -0.215 RESID 436 (T): H 9.310 9.310 9.128 0.182 RESID 437 (E): HA 4.160 4.160 4.321 -0.161 RESID 437 (E): H 8.558 8.558 8.803 -0.245 RESID 438 (R): HA 4.165 4.165 4.387 -0.222 RESID 438 (R): H 8.486 8.486 8.363 0.123 RESID 439 (K): HA 5.311 5.311 4.955 0.356 RESID 439 (K): H 7.957 7.957 8.527 -0.570 RESID 440 (T): HA 4.627 4.627 4.568 0.059 RESID 440 (T): H 9.140 9.140 8.975 0.165 RESID 441 (A): HA 3.971 3.971 4.173 -0.202 RESID 441 (A): H 9.086 9.086 8.840 0.246 RESID 442 (D): HA 4.477 4.477 4.521 -0.044 RESID 442 (D): H 7.881 7.881 7.902 -0.021 RESID 443 (G): H 7.783 7.783 8.145 -0.362 RESID 444 (K): HA 4.355 4.355 4.805 -0.450 RESID 444 (K): H 7.831 7.831 7.655 0.176 RESID 445 (T): HA 4.687 4.687 4.992 -0.305 RESID 445 (T): H 8.631 8.631 8.885 -0.254 RESID 446 (Y): HA 4.328 4.328 5.010 -0.682 RESID 446 (Y): H 8.531 8.531 8.721 -0.190 RESID 447 (Y): HA 4.911 4.911 5.043 -0.132 RESID 447 (Y): H 8.692 8.692 8.718 -0.026 RESID 448 (Y): HA 5.346 5.346 5.467 -0.121 RESID 448 (Y): H 9.076 9.076 9.483 -0.407 RESID 449 (N): HA 4.036 4.036 4.765 -0.729 RESID 449 (N): H 7.976 7.976 8.573 -0.597 RESID 450 (N): HA 3.948 3.948 4.314 -0.366 RESID 450 (N): H 8.329 8.329 8.062 0.267 RESID 451 (R): HA 4.066 4.066 4.210 -0.144 RESID 451 (R): H 8.322 8.322 8.472 -0.150 RESID 452 (T): HA 3.762 3.762 4.253 -0.491 RESID 452 (T): H 7.740 7.740 7.660 0.080 RESID 453 (L): HA 3.513 3.513 3.884 -0.371 RESID 453 (L): H 7.656 7.656 7.900 -0.244 RESID 454 (E): HA 4.057 4.057 4.714 -0.657 RESID 454 (E): H 6.933 6.933 7.999 -1.066 RESID 455 (S): HA 5.784 5.784 5.702 0.082 RESID 455 (S): H 8.216 8.216 8.641 -0.425 RESID 456 (T): HA 4.578 4.578 4.692 -0.114 RESID 456 (T): H 9.230 9.230 8.303 0.927 RESID 457 (W): HA 4.726 4.726 4.926 -0.200 RESID 457 (W): H 8.382 8.382 8.645 -0.263 RESID 458 (E): HA 4.197 4.197 4.548 -0.351 RESID 458 (E): H 7.937 7.937 7.640 0.297 RESID 459 (K): HA 2.527 2.527 3.821 -1.294 RESID 459 (K): H 8.237 8.237 8.421 -0.184 RESID 460 (P): HA 3.704 3.704 3.996 -0.292 RESID 461 (Q): HA 3.536 3.536 3.843 -0.307 RESID 461 (Q): H 8.352 8.352 8.617 -0.265 RESID 462 (E): HA 3.910 3.910 4.169 -0.259 RESID 462 (E): H 8.885 8.885 8.481 0.404 RESID 463 (L): HA 4.222 4.222 4.509 -0.287 RESID 463 (L): H 7.317 7.317 7.637 -0.320 N HA C CA CB H RESID 434 (E): ----- -0.426 ----- ----- ----- -0.183 RESID 435 (W): ----- -0.058 ----- ----- ----- 0.056 RESID 436 (T): ----- -0.215 ----- ----- ----- 0.182 RESID 437 (E): ----- -0.161 ----- ----- ----- -0.245 RESID 438 (R): ----- -0.222 ----- ----- ----- 0.123 RESID 439 (K): ----- 0.356 ----- ----- ----- -0.570 RESID 440 (T): ----- 0.059 ----- ----- ----- 0.165 RESID 441 (A): ----- -0.202 ----- ----- ----- 0.246 RESID 442 (D): ----- -0.044 ----- ----- ----- -0.021 RESID 443 (G): ----- ----- ----- ----- ----- -0.362 RESID 444 (K): ----- -0.450 ----- ----- ----- 0.176 RESID 445 (T): ----- -0.305 ----- ----- ----- -0.254 RESID 446 (Y): ----- -0.682 ----- ----- ----- -0.190 RESID 447 (Y): ----- -0.132 ----- ----- ----- -0.026 RESID 448 (Y): ----- -0.121 ----- ----- ----- -0.407 RESID 449 (N): ----- -0.729 ----- ----- ----- -0.597 RESID 450 (N): ----- -0.366 ----- ----- ----- 0.267 RESID 451 (R): ----- -0.144 ----- ----- ----- -0.150 RESID 452 (T): ----- -0.491 ----- ----- ----- 0.080 RESID 453 (L): ----- -0.371 ----- ----- ----- -0.244 RESID 454 (E): ----- -0.657 ----- ----- ----- -1.066 RESID 455 (S): ----- 0.082 ----- ----- ----- -0.425 RESID 456 (T): ----- -0.114 ----- ----- ----- 0.927 RESID 457 (W): ----- -0.200 ----- ----- ----- -0.263 RESID 458 (E): ----- -0.351 ----- ----- ----- 0.297 RESID 459 (K): ----- -1.294 ----- ----- ----- -0.184 RESID 460 (P): ----- -0.292 ----- ----- ----- ----- RESID 461 (Q): ----- -0.307 ----- ----- ----- -0.265 RESID 462 (E): ----- -0.259 ----- ----- ----- 0.404 RESID 463 (L): ----- -0.287 ----- ----- ----- -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 32 Average Difference: 0.284 +/- 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: 0.380 ppm Count: 30 Average Difference: 0.107 +/- 0.371 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.408 -0.121 RESID 433 (S): H 8.240 8.240 8.382 -0.142 RESID 434 (E): HA 4.008 4.008 4.522 -0.514 RESID 434 (E): H 8.659 8.659 8.297 0.362 RESID 435 (W): HA 5.073 5.073 4.839 0.234 RESID 435 (W): H 8.112 8.112 8.356 -0.244 RESID 436 (T): HA 4.543 4.543 4.787 -0.244 RESID 436 (T): H 9.310 9.310 8.770 0.540 RESID 437 (E): HA 4.160 4.160 3.759 0.401 RESID 437 (E): H 8.558 8.558 8.749 -0.191 RESID 438 (R): HA 4.165 4.165 4.334 -0.169 RESID 438 (R): H 8.486 8.486 8.324 0.162 RESID 439 (K): HA 5.311 5.311 4.801 0.510 RESID 439 (K): H 7.957 7.957 8.555 -0.598 RESID 440 (T): HA 4.627 4.627 4.492 0.135 RESID 440 (T): H 9.140 9.140 8.868 0.272 RESID 441 (A): HA 3.971 3.971 4.236 -0.265 RESID 441 (A): H 9.086 9.086 8.720 0.366 RESID 442 (D): HA 4.477 4.477 4.558 -0.081 RESID 442 (D): H 7.881 7.881 7.709 0.172 RESID 443 (G): H 7.783 7.783 8.008 -0.225 RESID 444 (K): HA 4.355 4.355 4.785 -0.430 RESID 444 (K): H 7.831 7.831 7.679 0.152 RESID 445 (T): HA 4.687 4.687 5.182 -0.495 RESID 445 (T): H 8.631 8.631 8.845 -0.214 RESID 446 (Y): HA 4.328 4.328 5.016 -0.688 RESID 446 (Y): H 8.531 8.531 8.685 -0.154 RESID 447 (Y): HA 4.911 4.911 5.281 -0.370 RESID 447 (Y): H 8.692 8.692 9.114 -0.422 RESID 448 (Y): HA 5.346 5.346 5.108 0.238 RESID 448 (Y): H 9.076 9.076 9.519 -0.443 RESID 449 (N): HA 4.036 4.036 4.593 -0.557 RESID 449 (N): H 7.976 7.976 8.598 -0.622 RESID 450 (N): HA 3.948 3.948 4.412 -0.464 RESID 450 (N): H 8.329 8.329 9.506 -1.177 RESID 451 (R): HA 4.066 4.066 4.206 -0.140 RESID 451 (R): H 8.322 8.322 8.471 -0.149 RESID 452 (T): HA 3.762 3.762 4.307 -0.545 RESID 452 (T): H 7.740 7.740 8.226 -0.486 RESID 453 (L): HA 3.513 3.513 3.950 -0.436 RESID 453 (L): H 7.656 7.656 7.916 -0.260 RESID 454 (E): HA 4.057 4.057 4.544 -0.487 RESID 454 (E): H 6.933 6.933 8.120 -1.187 RESID 455 (S): HA 5.784 5.784 5.858 -0.074 RESID 455 (S): H 8.216 8.216 8.689 -0.473 RESID 456 (T): HA 4.578 4.578 4.791 -0.213 RESID 456 (T): H 9.230 9.230 8.988 0.242 RESID 457 (W): HA 4.726 4.726 4.946 -0.220 RESID 457 (W): H 8.382 8.382 8.816 -0.434 RESID 458 (E): HA 4.197 4.197 4.621 -0.424 RESID 458 (E): H 7.937 7.937 7.890 0.047 RESID 459 (K): HA 2.527 2.527 3.579 -1.052 RESID 459 (K): H 8.237 8.237 8.532 -0.295 RESID 460 (P): HA 3.704 3.704 3.989 -0.285 RESID 461 (Q): HA 3.536 3.536 3.853 -0.317 RESID 461 (Q): H 8.352 8.352 8.789 -0.437 RESID 462 (E): HA 3.910 3.910 4.141 -0.231 RESID 462 (E): H 8.885 8.885 8.643 0.242 RESID 463 (L): HA 4.222 4.222 4.486 -0.264 RESID 463 (L): H 7.317 7.317 7.854 -0.537 N HA C CA CB H RESID 434 (E): ----- -0.514 ----- ----- ----- 0.362 RESID 435 (W): ----- 0.234 ----- ----- ----- -0.244 RESID 436 (T): ----- -0.244 ----- ----- ----- 0.540 RESID 437 (E): ----- 0.401 ----- ----- ----- -0.191 RESID 438 (R): ----- -0.169 ----- ----- ----- 0.162 RESID 439 (K): ----- 0.510 ----- ----- ----- -0.598 RESID 440 (T): ----- 0.135 ----- ----- ----- 0.272 RESID 441 (A): ----- -0.265 ----- ----- ----- 0.366 RESID 442 (D): ----- -0.081 ----- ----- ----- 0.172 RESID 443 (G): ----- ----- ----- ----- ----- -0.225 RESID 444 (K): ----- -0.430 ----- ----- ----- 0.152 RESID 445 (T): ----- -0.495 ----- ----- ----- -0.214 RESID 446 (Y): ----- -0.688 ----- ----- ----- -0.154 RESID 447 (Y): ----- -0.370 ----- ----- ----- -0.422 RESID 448 (Y): ----- 0.238 ----- ----- ----- -0.443 RESID 449 (N): ----- -0.557 ----- ----- ----- -0.622 RESID 450 (N): ----- -0.464 ----- ----- ----- -1.177 RESID 451 (R): ----- -0.140 ----- ----- ----- -0.149 RESID 452 (T): ----- -0.545 ----- ----- ----- -0.486 RESID 453 (L): ----- -0.436 ----- ----- ----- -0.260 RESID 454 (E): ----- -0.487 ----- ----- ----- -1.187 RESID 455 (S): ----- -0.074 ----- ----- ----- -0.473 RESID 456 (T): ----- -0.213 ----- ----- ----- 0.242 RESID 457 (W): ----- -0.220 ----- ----- ----- -0.434 RESID 458 (E): ----- -0.424 ----- ----- ----- 0.047 RESID 459 (K): ----- -1.052 ----- ----- ----- -0.295 RESID 460 (P): ----- -0.285 ----- ----- ----- ----- RESID 461 (Q): ----- -0.317 ----- ----- ----- -0.437 RESID 462 (E): ----- -0.231 ----- ----- ----- 0.242 RESID 463 (L): ----- -0.264 ----- ----- ----- -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 32 Average Difference: 0.233 +/- 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: 0.458 ppm Count: 30 Average Difference: 0.205 +/- 0.416 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.392 -0.105 RESID 433 (S): H 8.240 8.240 8.372 -0.132 RESID 434 (E): HA 4.008 4.008 4.325 -0.317 RESID 434 (E): H 8.659 8.659 8.015 0.644 RESID 435 (W): HA 5.073 5.073 4.878 0.195 RESID 435 (W): H 8.112 8.112 8.348 -0.236 RESID 436 (T): HA 4.543 4.543 4.428 0.115 RESID 436 (T): H 9.310 9.310 9.109 0.201 RESID 437 (E): HA 4.160 4.160 4.363 -0.203 RESID 437 (E): H 8.558 8.558 8.837 -0.279 RESID 438 (R): HA 4.165 4.165 4.497 -0.332 RESID 438 (R): H 8.486 8.486 7.645 0.841 RESID 439 (K): HA 5.311 5.311 4.514 0.797 RESID 439 (K): H 7.957 7.957 8.512 -0.555 RESID 440 (T): HA 4.627 4.627 4.584 0.043 RESID 440 (T): H 9.140 9.140 8.997 0.143 RESID 441 (A): HA 3.971 3.971 4.079 -0.108 RESID 441 (A): H 9.086 9.086 8.760 0.326 RESID 442 (D): HA 4.477 4.477 4.539 -0.062 RESID 442 (D): H 7.881 7.881 7.968 -0.087 RESID 443 (G): H 7.783 7.783 8.194 -0.411 RESID 444 (K): HA 4.355 4.355 4.785 -0.430 RESID 444 (K): H 7.831 7.831 7.682 0.149 RESID 445 (T): HA 4.687 4.687 4.843 -0.156 RESID 445 (T): H 8.631 8.631 8.783 -0.152 RESID 446 (Y): HA 4.328 4.328 4.896 -0.568 RESID 446 (Y): H 8.531 8.531 8.100 0.431 RESID 447 (Y): HA 4.911 4.911 4.777 0.134 RESID 447 (Y): H 8.692 8.692 9.134 -0.442 RESID 448 (Y): HA 5.346 5.346 5.186 0.160 RESID 448 (Y): H 9.076 9.076 9.073 0.003 RESID 449 (N): HA 4.036 4.036 4.926 -0.890 RESID 449 (N): H 7.976 7.976 8.600 -0.624 RESID 450 (N): HA 3.948 3.948 4.178 -0.230 RESID 450 (N): H 8.329 8.329 8.232 0.097 RESID 451 (R): HA 4.066 4.066 4.143 -0.077 RESID 451 (R): H 8.322 8.322 8.125 0.197 RESID 452 (T): HA 3.762 3.762 4.307 -0.545 RESID 452 (T): H 7.740 7.740 7.669 0.071 RESID 453 (L): HA 3.513 3.513 3.700 -0.187 RESID 453 (L): H 7.656 7.656 7.903 -0.247 RESID 454 (E): HA 4.057 4.057 4.577 -0.520 RESID 454 (E): H 6.933 6.933 7.428 -0.495 RESID 455 (S): HA 5.784 5.784 5.534 0.250 RESID 455 (S): H 8.216 8.216 8.865 -0.649 RESID 456 (T): HA 4.578 4.578 4.801 -0.223 RESID 456 (T): H 9.230 9.230 9.101 0.129 RESID 457 (W): HA 4.726 4.726 5.009 -0.283 RESID 457 (W): H 8.382 8.382 8.757 -0.375 RESID 458 (E): HA 4.197 4.197 4.680 -0.483 RESID 458 (E): H 7.937 7.937 7.998 -0.061 RESID 459 (K): HA 2.527 2.527 3.744 -1.217 RESID 459 (K): H 8.237 8.237 8.551 -0.314 RESID 460 (P): HA 3.704 3.704 4.172 -0.468 RESID 461 (Q): HA 3.536 3.536 3.990 -0.454 RESID 461 (Q): H 8.352 8.352 8.702 -0.350 RESID 462 (E): HA 3.910 3.910 4.179 -0.269 RESID 462 (E): H 8.885 8.885 8.591 0.294 RESID 463 (L): HA 4.222 4.222 4.398 -0.176 RESID 463 (L): H 7.317 7.317 7.397 -0.080 N HA C CA CB H RESID 434 (E): ----- -0.317 ----- ----- ----- 0.644 RESID 435 (W): ----- 0.195 ----- ----- ----- -0.236 RESID 436 (T): ----- 0.115 ----- ----- ----- 0.201 RESID 437 (E): ----- -0.203 ----- ----- ----- -0.279 RESID 438 (R): ----- -0.332 ----- ----- ----- 0.841 RESID 439 (K): ----- 0.797 ----- ----- ----- -0.555 RESID 440 (T): ----- 0.043 ----- ----- ----- 0.143 RESID 441 (A): ----- -0.108 ----- ----- ----- 0.326 RESID 442 (D): ----- -0.062 ----- ----- ----- -0.087 RESID 443 (G): ----- ----- ----- ----- ----- -0.411 RESID 444 (K): ----- -0.430 ----- ----- ----- 0.149 RESID 445 (T): ----- -0.156 ----- ----- ----- -0.152 RESID 446 (Y): ----- -0.568 ----- ----- ----- 0.431 RESID 447 (Y): ----- 0.134 ----- ----- ----- -0.442 RESID 448 (Y): ----- 0.160 ----- ----- ----- 0.003 RESID 449 (N): ----- -0.890 ----- ----- ----- -0.624 RESID 450 (N): ----- -0.230 ----- ----- ----- 0.097 RESID 451 (R): ----- -0.077 ----- ----- ----- 0.197 RESID 452 (T): ----- -0.545 ----- ----- ----- 0.071 RESID 453 (L): ----- -0.187 ----- ----- ----- -0.247 RESID 454 (E): ----- -0.520 ----- ----- ----- -0.495 RESID 455 (S): ----- 0.250 ----- ----- ----- -0.649 RESID 456 (T): ----- -0.223 ----- ----- ----- 0.129 RESID 457 (W): ----- -0.283 ----- ----- ----- -0.375 RESID 458 (E): ----- -0.483 ----- ----- ----- -0.061 RESID 459 (K): ----- -1.217 ----- ----- ----- -0.314 RESID 460 (P): ----- -0.468 ----- ----- ----- ----- RESID 461 (Q): ----- -0.454 ----- ----- ----- -0.350 RESID 462 (E): ----- -0.269 ----- ----- ----- 0.294 RESID 463 (L): ----- -0.176 ----- ----- ----- -0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 32 Average Difference: 0.202 +/- 0.371 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: 0.365 ppm Count: 30 Average Difference: 0.065 +/- 0.365 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.970 -0.683 RESID 433 (S): H 8.240 8.240 8.382 -0.142 RESID 434 (E): HA 4.008 4.008 4.460 -0.452 RESID 434 (E): H 8.659 8.659 8.386 0.273 RESID 435 (W): HA 5.073 5.073 5.140 -0.067 RESID 435 (W): H 8.112 8.112 7.857 0.255 RESID 436 (T): HA 4.543 4.543 4.767 -0.224 RESID 436 (T): H 9.310 9.310 9.141 0.169 RESID 437 (E): HA 4.160 4.160 4.243 -0.083 RESID 437 (E): H 8.558 8.558 8.687 -0.129 RESID 438 (R): HA 4.165 4.165 4.413 -0.248 RESID 438 (R): H 8.486 8.486 8.086 0.400 RESID 439 (K): HA 5.311 5.311 4.615 0.696 RESID 439 (K): H 7.957 7.957 8.599 -0.642 RESID 440 (T): HA 4.627 4.627 4.594 0.033 RESID 440 (T): H 9.140 9.140 8.806 0.334 RESID 441 (A): HA 3.971 3.971 4.303 -0.332 RESID 441 (A): H 9.086 9.086 8.811 0.275 RESID 442 (D): HA 4.477 4.477 4.574 -0.097 RESID 442 (D): H 7.881 7.881 7.881 0.000 RESID 443 (G): H 7.783 7.783 7.868 -0.085 RESID 444 (K): HA 4.355 4.355 4.791 -0.436 RESID 444 (K): H 7.831 7.831 7.698 0.133 RESID 445 (T): HA 4.687 4.687 5.220 -0.533 RESID 445 (T): H 8.631 8.631 8.704 -0.073 RESID 446 (Y): HA 4.328 4.328 4.969 -0.641 RESID 446 (Y): H 8.531 8.531 8.271 0.260 RESID 447 (Y): HA 4.911 4.911 5.489 -0.578 RESID 447 (Y): H 8.692 8.692 8.895 -0.203 RESID 448 (Y): HA 5.346 5.346 5.226 0.120 RESID 448 (Y): H 9.076 9.076 9.457 -0.381 RESID 449 (N): HA 4.036 4.036 4.432 -0.396 RESID 449 (N): H 7.976 7.976 8.357 -0.381 RESID 450 (N): HA 3.948 3.948 4.204 -0.256 RESID 450 (N): H 8.329 8.329 8.562 -0.233 RESID 451 (R): HA 4.066 4.066 4.202 -0.136 RESID 451 (R): H 8.322 8.322 8.352 -0.030 RESID 452 (T): HA 3.762 3.762 4.307 -0.545 RESID 452 (T): H 7.740 7.740 7.767 -0.027 RESID 453 (L): HA 3.513 3.513 3.633 -0.120 RESID 453 (L): H 7.656 7.656 7.589 0.067 RESID 454 (E): HA 4.057 4.057 4.423 -0.366 RESID 454 (E): H 6.933 6.933 7.257 -0.324 RESID 455 (S): HA 5.784 5.784 5.516 0.268 RESID 455 (S): H 8.216 8.216 8.777 -0.561 RESID 456 (T): HA 4.578 4.578 4.688 -0.110 RESID 456 (T): H 9.230 9.230 8.939 0.291 RESID 457 (W): HA 4.726 4.726 4.827 -0.101 RESID 457 (W): H 8.382 8.382 8.792 -0.410 RESID 458 (E): HA 4.197 4.197 4.662 -0.465 RESID 458 (E): H 7.937 7.937 7.795 0.142 RESID 459 (K): HA 2.527 2.527 4.096 -1.569 RESID 459 (K): H 8.237 8.237 8.501 -0.264 RESID 460 (P): HA 3.704 3.704 4.073 -0.369 RESID 461 (Q): HA 3.536 3.536 3.864 -0.328 RESID 461 (Q): H 8.352 8.352 8.611 -0.259 RESID 462 (E): HA 3.910 3.910 4.104 -0.194 RESID 462 (E): H 8.885 8.885 8.281 0.604 RESID 463 (L): HA 4.222 4.222 4.541 -0.319 RESID 463 (L): H 7.317 7.317 7.557 -0.240 N HA C CA CB H RESID 434 (E): ----- -0.452 ----- ----- ----- 0.273 RESID 435 (W): ----- -0.067 ----- ----- ----- 0.255 RESID 436 (T): ----- -0.224 ----- ----- ----- 0.169 RESID 437 (E): ----- -0.083 ----- ----- ----- -0.129 RESID 438 (R): ----- -0.248 ----- ----- ----- 0.400 RESID 439 (K): ----- 0.696 ----- ----- ----- -0.642 RESID 440 (T): ----- 0.033 ----- ----- ----- 0.334 RESID 441 (A): ----- -0.332 ----- ----- ----- 0.275 RESID 442 (D): ----- -0.097 ----- ----- ----- 0.000 RESID 443 (G): ----- ----- ----- ----- ----- -0.085 RESID 444 (K): ----- -0.436 ----- ----- ----- 0.133 RESID 445 (T): ----- -0.533 ----- ----- ----- -0.073 RESID 446 (Y): ----- -0.641 ----- ----- ----- 0.260 RESID 447 (Y): ----- -0.578 ----- ----- ----- -0.203 RESID 448 (Y): ----- 0.120 ----- ----- ----- -0.381 RESID 449 (N): ----- -0.396 ----- ----- ----- -0.381 RESID 450 (N): ----- -0.256 ----- ----- ----- -0.233 RESID 451 (R): ----- -0.136 ----- ----- ----- -0.030 RESID 452 (T): ----- -0.545 ----- ----- ----- -0.027 RESID 453 (L): ----- -0.120 ----- ----- ----- 0.067 RESID 454 (E): ----- -0.366 ----- ----- ----- -0.324 RESID 455 (S): ----- 0.268 ----- ----- ----- -0.561 RESID 456 (T): ----- -0.110 ----- ----- ----- 0.291 RESID 457 (W): ----- -0.101 ----- ----- ----- -0.410 RESID 458 (E): ----- -0.465 ----- ----- ----- 0.142 RESID 459 (K): ----- -1.569 ----- ----- ----- -0.264 RESID 460 (P): ----- -0.369 ----- ----- ----- ----- RESID 461 (Q): ----- -0.328 ----- ----- ----- -0.259 RESID 462 (E): ----- -0.194 ----- ----- ----- 0.604 RESID 463 (L): ----- -0.319 ----- ----- ----- -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: 0.456 ppm Count: 32 Average Difference: 0.259 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 30 Average Difference: 0.039 +/- 0.303 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.617 -0.330 RESID 433 (S): H 8.240 8.240 8.565 -0.325 RESID 434 (E): HA 4.008 4.008 4.355 -0.347 RESID 434 (E): H 8.659 8.659 8.824 -0.165 RESID 435 (W): HA 5.073 5.073 4.838 0.235 RESID 435 (W): H 8.112 8.112 7.844 0.268 RESID 436 (T): HA 4.543 4.543 4.704 -0.161 RESID 436 (T): H 9.310 9.310 8.967 0.343 RESID 437 (E): HA 4.160 4.160 4.727 -0.567 RESID 437 (E): H 8.558 8.558 8.754 -0.196 RESID 438 (R): HA 4.165 4.165 4.404 -0.239 RESID 438 (R): H 8.486 8.486 7.922 0.564 RESID 439 (K): HA 5.311 5.311 4.623 0.688 RESID 439 (K): H 7.957 7.957 8.494 -0.537 RESID 440 (T): HA 4.627 4.627 4.532 0.095 RESID 440 (T): H 9.140 9.140 8.891 0.249 RESID 441 (A): HA 3.971 3.971 4.213 -0.242 RESID 441 (A): H 9.086 9.086 8.725 0.361 RESID 442 (D): HA 4.477 4.477 4.551 -0.074 RESID 442 (D): H 7.881 7.881 7.711 0.170 RESID 443 (G): H 7.783 7.783 7.986 -0.203 RESID 444 (K): HA 4.355 4.355 4.832 -0.477 RESID 444 (K): H 7.831 7.831 7.693 0.138 RESID 445 (T): HA 4.687 4.687 5.338 -0.651 RESID 445 (T): H 8.631 8.631 8.694 -0.063 RESID 446 (Y): HA 4.328 4.328 4.710 -0.382 RESID 446 (Y): H 8.531 8.531 8.209 0.322 RESID 447 (Y): HA 4.911 4.911 4.588 0.323 RESID 447 (Y): H 8.692 8.692 9.185 -0.493 RESID 448 (Y): HA 5.346 5.346 5.234 0.112 RESID 448 (Y): H 9.076 9.076 9.128 -0.052 RESID 449 (N): HA 4.036 4.036 4.860 -0.824 RESID 449 (N): H 7.976 7.976 8.524 -0.548 RESID 450 (N): HA 3.948 3.948 4.336 -0.388 RESID 450 (N): H 8.329 8.329 8.301 0.028 RESID 451 (R): HA 4.066 4.066 4.274 -0.208 RESID 451 (R): H 8.322 8.322 8.070 0.252 RESID 452 (T): HA 3.762 3.762 4.326 -0.564 RESID 452 (T): H 7.740 7.740 8.522 -0.782 RESID 453 (L): HA 3.513 3.513 3.590 -0.077 RESID 453 (L): H 7.656 7.656 7.548 0.108 RESID 454 (E): HA 4.057 4.057 4.428 -0.371 RESID 454 (E): H 6.933 6.933 7.259 -0.326 RESID 455 (S): HA 5.784 5.784 5.252 0.532 RESID 455 (S): H 8.216 8.216 8.978 -0.762 RESID 456 (T): HA 4.578 4.578 4.801 -0.223 RESID 456 (T): H 9.230 9.230 9.132 0.098 RESID 457 (W): HA 4.726 4.726 5.018 -0.292 RESID 457 (W): H 8.382 8.382 8.745 -0.363 RESID 458 (E): HA 4.197 4.197 4.457 -0.260 RESID 458 (E): H 7.937 7.937 7.637 0.300 RESID 459 (K): HA 2.527 2.527 3.661 -1.134 RESID 459 (K): H 8.237 8.237 8.424 -0.187 RESID 460 (P): HA 3.704 3.704 4.050 -0.346 RESID 461 (Q): HA 3.536 3.536 3.971 -0.435 RESID 461 (Q): H 8.352 8.352 8.643 -0.291 RESID 462 (E): HA 3.910 3.910 4.094 -0.184 RESID 462 (E): H 8.885 8.885 8.477 0.408 RESID 463 (L): HA 4.222 4.222 4.475 -0.253 RESID 463 (L): H 7.317 7.317 7.461 -0.144 N HA C CA CB H RESID 434 (E): ----- -0.347 ----- ----- ----- -0.165 RESID 435 (W): ----- 0.235 ----- ----- ----- 0.268 RESID 436 (T): ----- -0.161 ----- ----- ----- 0.343 RESID 437 (E): ----- -0.567 ----- ----- ----- -0.196 RESID 438 (R): ----- -0.239 ----- ----- ----- 0.564 RESID 439 (K): ----- 0.688 ----- ----- ----- -0.537 RESID 440 (T): ----- 0.095 ----- ----- ----- 0.249 RESID 441 (A): ----- -0.242 ----- ----- ----- 0.361 RESID 442 (D): ----- -0.074 ----- ----- ----- 0.170 RESID 443 (G): ----- ----- ----- ----- ----- -0.203 RESID 444 (K): ----- -0.477 ----- ----- ----- 0.138 RESID 445 (T): ----- -0.651 ----- ----- ----- -0.063 RESID 446 (Y): ----- -0.382 ----- ----- ----- 0.322 RESID 447 (Y): ----- 0.323 ----- ----- ----- -0.493 RESID 448 (Y): ----- 0.112 ----- ----- ----- -0.052 RESID 449 (N): ----- -0.824 ----- ----- ----- -0.548 RESID 450 (N): ----- -0.388 ----- ----- ----- 0.028 RESID 451 (R): ----- -0.208 ----- ----- ----- 0.252 RESID 452 (T): ----- -0.564 ----- ----- ----- -0.782 RESID 453 (L): ----- -0.077 ----- ----- ----- 0.108 RESID 454 (E): ----- -0.371 ----- ----- ----- -0.326 RESID 455 (S): ----- 0.532 ----- ----- ----- -0.762 RESID 456 (T): ----- -0.223 ----- ----- ----- 0.098 RESID 457 (W): ----- -0.292 ----- ----- ----- -0.363 RESID 458 (E): ----- -0.260 ----- ----- ----- 0.300 RESID 459 (K): ----- -1.134 ----- ----- ----- -0.187 RESID 460 (P): ----- -0.346 ----- ----- ----- ----- RESID 461 (Q): ----- -0.435 ----- ----- ----- -0.291 RESID 462 (E): ----- -0.184 ----- ----- ----- 0.408 RESID 463 (L): ----- -0.253 ----- ----- ----- -0.144 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 32 Average Difference: 0.214 +/- 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: 0.357 ppm Count: 30 Average Difference: 0.061 +/- 0.357 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.708 -0.421 RESID 433 (S): H 8.240 8.240 8.282 -0.042 RESID 434 (E): HA 4.008 4.008 4.431 -0.423 RESID 434 (E): H 8.659 8.659 9.018 -0.359 RESID 435 (W): HA 5.073 5.073 5.025 0.048 RESID 435 (W): H 8.112 8.112 7.964 0.148 RESID 436 (T): HA 4.543 4.543 4.728 -0.185 RESID 436 (T): H 9.310 9.310 9.253 0.057 RESID 437 (E): HA 4.160 4.160 4.160 0.000 RESID 437 (E): H 8.558 8.558 8.959 -0.401 RESID 438 (R): HA 4.165 4.165 4.433 -0.268 RESID 438 (R): H 8.486 8.486 7.651 0.835 RESID 439 (K): HA 5.311 5.311 4.619 0.692 RESID 439 (K): H 7.957 7.957 8.516 -0.559 RESID 440 (T): HA 4.627 4.627 4.526 0.101 RESID 440 (T): H 9.140 9.140 8.833 0.307 RESID 441 (A): HA 3.971 3.971 4.183 -0.212 RESID 441 (A): H 9.086 9.086 8.856 0.230 RESID 442 (D): HA 4.477 4.477 4.517 -0.040 RESID 442 (D): H 7.881 7.881 7.913 -0.032 RESID 443 (G): H 7.783 7.783 8.266 -0.483 RESID 444 (K): HA 4.355 4.355 4.778 -0.423 RESID 444 (K): H 7.831 7.831 7.692 0.139 RESID 445 (T): HA 4.687 4.687 4.690 -0.003 RESID 445 (T): H 8.631 8.631 8.866 -0.235 RESID 446 (Y): HA 4.328 4.328 4.940 -0.612 RESID 446 (Y): H 8.531 8.531 7.795 0.736 RESID 447 (Y): HA 4.911 4.911 4.845 0.066 RESID 447 (Y): H 8.692 8.692 9.290 -0.598 RESID 448 (Y): HA 5.346 5.346 5.095 0.251 RESID 448 (Y): H 9.076 9.076 8.892 0.184 RESID 449 (N): HA 4.036 4.036 4.469 -0.433 RESID 449 (N): H 7.976 7.976 8.355 -0.379 RESID 450 (N): HA 3.948 3.948 4.142 -0.194 RESID 450 (N): H 8.329 8.329 8.743 -0.414 RESID 451 (R): HA 4.066 4.066 4.368 -0.302 RESID 451 (R): H 8.322 8.322 8.348 -0.026 RESID 452 (T): HA 3.762 3.762 4.303 -0.541 RESID 452 (T): H 7.740 7.740 7.447 0.293 RESID 453 (L): HA 3.513 3.513 3.687 -0.174 RESID 453 (L): H 7.656 7.656 7.639 0.017 RESID 454 (E): HA 4.057 4.057 4.600 -0.543 RESID 454 (E): H 6.933 6.933 7.121 -0.188 RESID 455 (S): HA 5.784 5.784 5.814 -0.030 RESID 455 (S): H 8.216 8.216 8.664 -0.448 RESID 456 (T): HA 4.578 4.578 4.862 -0.284 RESID 456 (T): H 9.230 9.230 9.094 0.136 RESID 457 (W): HA 4.726 4.726 5.058 -0.332 RESID 457 (W): H 8.382 8.382 8.698 -0.316 RESID 458 (E): HA 4.197 4.197 4.597 -0.400 RESID 458 (E): H 7.937 7.937 7.810 0.127 RESID 459 (K): HA 2.527 2.527 3.189 -0.662 RESID 459 (K): H 8.237 8.237 8.434 -0.197 RESID 460 (P): HA 3.704 3.704 4.075 -0.371 RESID 461 (Q): HA 3.536 3.536 3.824 -0.288 RESID 461 (Q): H 8.352 8.352 8.806 -0.454 RESID 462 (E): HA 3.910 3.910 4.078 -0.168 RESID 462 (E): H 8.885 8.885 8.623 0.262 RESID 463 (L): HA 4.222 4.222 4.504 -0.282 RESID 463 (L): H 7.317 7.317 7.569 -0.252 N HA C CA CB H RESID 434 (E): ----- -0.423 ----- ----- ----- -0.359 RESID 435 (W): ----- 0.048 ----- ----- ----- 0.148 RESID 436 (T): ----- -0.185 ----- ----- ----- 0.057 RESID 437 (E): ----- 0.000 ----- ----- ----- -0.401 RESID 438 (R): ----- -0.268 ----- ----- ----- 0.835 RESID 439 (K): ----- 0.692 ----- ----- ----- -0.559 RESID 440 (T): ----- 0.101 ----- ----- ----- 0.307 RESID 441 (A): ----- -0.212 ----- ----- ----- 0.230 RESID 442 (D): ----- -0.040 ----- ----- ----- -0.032 RESID 443 (G): ----- ----- ----- ----- ----- -0.483 RESID 444 (K): ----- -0.423 ----- ----- ----- 0.139 RESID 445 (T): ----- -0.003 ----- ----- ----- -0.235 RESID 446 (Y): ----- -0.612 ----- ----- ----- 0.736 RESID 447 (Y): ----- 0.066 ----- ----- ----- -0.598 RESID 448 (Y): ----- 0.251 ----- ----- ----- 0.184 RESID 449 (N): ----- -0.433 ----- ----- ----- -0.379 RESID 450 (N): ----- -0.194 ----- ----- ----- -0.414 RESID 451 (R): ----- -0.302 ----- ----- ----- -0.026 RESID 452 (T): ----- -0.541 ----- ----- ----- 0.293 RESID 453 (L): ----- -0.174 ----- ----- ----- 0.017 RESID 454 (E): ----- -0.543 ----- ----- ----- -0.188 RESID 455 (S): ----- -0.030 ----- ----- ----- -0.448 RESID 456 (T): ----- -0.284 ----- ----- ----- 0.136 RESID 457 (W): ----- -0.332 ----- ----- ----- -0.316 RESID 458 (E): ----- -0.400 ----- ----- ----- 0.127 RESID 459 (K): ----- -0.662 ----- ----- ----- -0.197 RESID 460 (P): ----- -0.371 ----- ----- ----- ----- RESID 461 (Q): ----- -0.288 ----- ----- ----- -0.454 RESID 462 (E): ----- -0.168 ----- ----- ----- 0.262 RESID 463 (L): ----- -0.282 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 32 Average Difference: 0.197 +/- 0.289 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: 0.359 ppm Count: 30 Average Difference: 0.064 +/- 0.359 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.402 -0.115 RESID 433 (S): H 8.240 8.240 8.585 -0.345 RESID 434 (E): HA 4.008 4.008 4.534 -0.526 RESID 434 (E): H 8.659 8.659 8.806 -0.147 RESID 435 (W): HA 5.073 5.073 5.115 -0.042 RESID 435 (W): H 8.112 8.112 7.681 0.431 RESID 436 (T): HA 4.543 4.543 4.739 -0.196 RESID 436 (T): H 9.310 9.310 8.983 0.327 RESID 437 (E): HA 4.160 4.160 4.625 -0.465 RESID 437 (E): H 8.558 8.558 8.719 -0.161 RESID 438 (R): HA 4.165 4.165 4.500 -0.335 RESID 438 (R): H 8.486 8.486 8.266 0.220 RESID 439 (K): HA 5.311 5.311 4.712 0.599 RESID 439 (K): H 7.957 7.957 8.565 -0.608 RESID 440 (T): HA 4.627 4.627 4.577 0.050 RESID 440 (T): H 9.140 9.140 9.079 0.061 RESID 441 (A): HA 3.971 3.971 4.092 -0.121 RESID 441 (A): H 9.086 9.086 8.745 0.341 RESID 442 (D): HA 4.477 4.477 4.525 -0.048 RESID 442 (D): H 7.881 7.881 8.030 -0.149 RESID 443 (G): H 7.783 7.783 8.197 -0.414 RESID 444 (K): HA 4.355 4.355 4.787 -0.432 RESID 444 (K): H 7.831 7.831 7.685 0.146 RESID 445 (T): HA 4.687 4.687 5.188 -0.501 RESID 445 (T): H 8.631 8.631 8.799 -0.168 RESID 446 (Y): HA 4.328 4.328 4.783 -0.455 RESID 446 (Y): H 8.531 8.531 8.706 -0.175 RESID 447 (Y): HA 4.911 4.911 5.017 -0.106 RESID 447 (Y): H 8.692 8.692 9.035 -0.343 RESID 448 (Y): HA 5.346 5.346 4.761 0.585 RESID 448 (Y): H 9.076 9.076 9.309 -0.233 RESID 449 (N): HA 4.036 4.036 4.802 -0.766 RESID 449 (N): H 7.976 7.976 8.140 -0.164 RESID 450 (N): HA 3.948 3.948 4.425 -0.477 RESID 450 (N): H 8.329 8.329 7.939 0.390 RESID 451 (R): HA 4.066 4.066 4.222 -0.156 RESID 451 (R): H 8.322 8.322 7.970 0.352 RESID 452 (T): HA 3.762 3.762 4.346 -0.584 RESID 452 (T): H 7.740 7.740 8.222 -0.482 RESID 453 (L): HA 3.513 3.513 3.802 -0.289 RESID 453 (L): H 7.656 7.656 7.867 -0.211 RESID 454 (E): HA 4.057 4.057 4.499 -0.442 RESID 454 (E): H 6.933 6.933 7.310 -0.377 RESID 455 (S): HA 5.784 5.784 5.541 0.243 RESID 455 (S): H 8.216 8.216 8.698 -0.482 RESID 456 (T): HA 4.578 4.578 4.790 -0.212 RESID 456 (T): H 9.230 9.230 8.946 0.284 RESID 457 (W): HA 4.726 4.726 4.925 -0.199 RESID 457 (W): H 8.382 8.382 8.761 -0.379 RESID 458 (E): HA 4.197 4.197 4.504 -0.307 RESID 458 (E): H 7.937 7.937 7.700 0.237 RESID 459 (K): HA 2.527 2.527 3.828 -1.301 RESID 459 (K): H 8.237 8.237 8.397 -0.160 RESID 460 (P): HA 3.704 3.704 4.087 -0.383 RESID 461 (Q): HA 3.536 3.536 3.961 -0.425 RESID 461 (Q): H 8.352 8.352 8.693 -0.341 RESID 462 (E): HA 3.910 3.910 4.128 -0.218 RESID 462 (E): H 8.885 8.885 8.553 0.332 RESID 463 (L): HA 4.222 4.222 4.530 -0.308 RESID 463 (L): H 7.317 7.317 7.547 -0.230 N HA C CA CB H RESID 434 (E): ----- -0.526 ----- ----- ----- -0.147 RESID 435 (W): ----- -0.042 ----- ----- ----- 0.431 RESID 436 (T): ----- -0.196 ----- ----- ----- 0.327 RESID 437 (E): ----- -0.465 ----- ----- ----- -0.161 RESID 438 (R): ----- -0.335 ----- ----- ----- 0.220 RESID 439 (K): ----- 0.599 ----- ----- ----- -0.608 RESID 440 (T): ----- 0.050 ----- ----- ----- 0.061 RESID 441 (A): ----- -0.121 ----- ----- ----- 0.341 RESID 442 (D): ----- -0.048 ----- ----- ----- -0.149 RESID 443 (G): ----- ----- ----- ----- ----- -0.414 RESID 444 (K): ----- -0.432 ----- ----- ----- 0.146 RESID 445 (T): ----- -0.501 ----- ----- ----- -0.168 RESID 446 (Y): ----- -0.455 ----- ----- ----- -0.175 RESID 447 (Y): ----- -0.106 ----- ----- ----- -0.343 RESID 448 (Y): ----- 0.585 ----- ----- ----- -0.233 RESID 449 (N): ----- -0.766 ----- ----- ----- -0.164 RESID 450 (N): ----- -0.477 ----- ----- ----- 0.390 RESID 451 (R): ----- -0.156 ----- ----- ----- 0.352 RESID 452 (T): ----- -0.584 ----- ----- ----- -0.482 RESID 453 (L): ----- -0.289 ----- ----- ----- -0.211 RESID 454 (E): ----- -0.442 ----- ----- ----- -0.377 RESID 455 (S): ----- 0.243 ----- ----- ----- -0.482 RESID 456 (T): ----- -0.212 ----- ----- ----- 0.284 RESID 457 (W): ----- -0.199 ----- ----- ----- -0.379 RESID 458 (E): ----- -0.307 ----- ----- ----- 0.237 RESID 459 (K): ----- -1.301 ----- ----- ----- -0.160 RESID 460 (P): ----- -0.383 ----- ----- ----- ----- RESID 461 (Q): ----- -0.425 ----- ----- ----- -0.341 RESID 462 (E): ----- -0.218 ----- ----- ----- 0.332 RESID 463 (L): ----- -0.308 ----- ----- ----- -0.230 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: 32 Average Difference: 0.247 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 30 Average Difference: 0.082 +/- 0.310 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.321 -0.034 RESID 433 (S): H 8.240 8.240 8.633 -0.393 RESID 434 (E): HA 4.008 4.008 4.324 -0.316 RESID 434 (E): H 8.659 8.659 8.540 0.119 RESID 435 (W): HA 5.073 5.073 5.035 0.038 RESID 435 (W): H 8.112 8.112 7.499 0.613 RESID 436 (T): HA 4.543 4.543 4.633 -0.090 RESID 436 (T): H 9.310 9.310 9.110 0.200 RESID 437 (E): HA 4.160 4.160 3.967 0.193 RESID 437 (E): H 8.558 8.558 8.891 -0.333 RESID 438 (R): HA 4.165 4.165 4.407 -0.242 RESID 438 (R): H 8.486 8.486 8.213 0.273 RESID 439 (K): HA 5.311 5.311 4.639 0.672 RESID 439 (K): H 7.957 7.957 8.539 -0.582 RESID 440 (T): HA 4.627 4.627 4.515 0.112 RESID 440 (T): H 9.140 9.140 8.885 0.255 RESID 441 (A): HA 3.971 3.971 4.247 -0.276 RESID 441 (A): H 9.086 9.086 8.723 0.363 RESID 442 (D): HA 4.477 4.477 4.559 -0.082 RESID 442 (D): H 7.881 7.881 7.829 0.052 RESID 443 (G): H 7.783 7.783 8.193 -0.410 RESID 444 (K): HA 4.355 4.355 4.745 -0.390 RESID 444 (K): H 7.831 7.831 7.671 0.160 RESID 445 (T): HA 4.687 4.687 5.064 -0.377 RESID 445 (T): H 8.631 8.631 8.865 -0.234 RESID 446 (Y): HA 4.328 4.328 5.229 -0.901 RESID 446 (Y): H 8.531 8.531 8.604 -0.073 RESID 447 (Y): HA 4.911 4.911 5.185 -0.274 RESID 447 (Y): H 8.692 8.692 9.271 -0.579 RESID 448 (Y): HA 5.346 5.346 5.352 -0.006 RESID 448 (Y): H 9.076 9.076 9.334 -0.258 RESID 449 (N): HA 4.036 4.036 4.658 -0.622 RESID 449 (N): H 7.976 7.976 8.557 -0.581 RESID 450 (N): HA 3.948 3.948 4.424 -0.476 RESID 450 (N): H 8.329 8.329 8.605 -0.276 RESID 451 (R): HA 4.066 4.066 4.183 -0.117 RESID 451 (R): H 8.322 8.322 7.933 0.389 RESID 452 (T): HA 3.762 3.762 4.315 -0.553 RESID 452 (T): H 7.740 7.740 7.894 -0.154 RESID 453 (L): HA 3.513 3.513 3.596 -0.083 RESID 453 (L): H 7.656 7.656 7.790 -0.134 RESID 454 (E): HA 4.057 4.057 4.454 -0.397 RESID 454 (E): H 6.933 6.933 7.136 -0.203 RESID 455 (S): HA 5.784 5.784 5.252 0.532 RESID 455 (S): H 8.216 8.216 8.670 -0.454 RESID 456 (T): HA 4.578 4.578 4.775 -0.197 RESID 456 (T): H 9.230 9.230 8.850 0.380 RESID 457 (W): HA 4.726 4.726 5.081 -0.355 RESID 457 (W): H 8.382 8.382 8.628 -0.246 RESID 458 (E): HA 4.197 4.197 4.628 -0.431 RESID 458 (E): H 7.937 7.937 7.792 0.145 RESID 459 (K): HA 2.527 2.527 3.711 -1.184 RESID 459 (K): H 8.237 8.237 8.472 -0.235 RESID 460 (P): HA 3.704 3.704 4.031 -0.327 RESID 461 (Q): HA 3.536 3.536 3.896 -0.360 RESID 461 (Q): H 8.352 8.352 8.642 -0.290 RESID 462 (E): HA 3.910 3.910 4.211 -0.301 RESID 462 (E): H 8.885 8.885 8.510 0.375 RESID 463 (L): HA 4.222 4.222 4.590 -0.368 RESID 463 (L): H 7.317 7.317 7.567 -0.250 N HA C CA CB H RESID 434 (E): ----- -0.316 ----- ----- ----- 0.119 RESID 435 (W): ----- 0.038 ----- ----- ----- 0.613 RESID 436 (T): ----- -0.090 ----- ----- ----- 0.200 RESID 437 (E): ----- 0.193 ----- ----- ----- -0.333 RESID 438 (R): ----- -0.242 ----- ----- ----- 0.273 RESID 439 (K): ----- 0.672 ----- ----- ----- -0.582 RESID 440 (T): ----- 0.112 ----- ----- ----- 0.255 RESID 441 (A): ----- -0.276 ----- ----- ----- 0.363 RESID 442 (D): ----- -0.082 ----- ----- ----- 0.052 RESID 443 (G): ----- ----- ----- ----- ----- -0.410 RESID 444 (K): ----- -0.390 ----- ----- ----- 0.160 RESID 445 (T): ----- -0.377 ----- ----- ----- -0.234 RESID 446 (Y): ----- -0.901 ----- ----- ----- -0.073 RESID 447 (Y): ----- -0.274 ----- ----- ----- -0.579 RESID 448 (Y): ----- -0.006 ----- ----- ----- -0.258 RESID 449 (N): ----- -0.622 ----- ----- ----- -0.581 RESID 450 (N): ----- -0.476 ----- ----- ----- -0.276 RESID 451 (R): ----- -0.117 ----- ----- ----- 0.389 RESID 452 (T): ----- -0.553 ----- ----- ----- -0.154 RESID 453 (L): ----- -0.083 ----- ----- ----- -0.134 RESID 454 (E): ----- -0.397 ----- ----- ----- -0.203 RESID 455 (S): ----- 0.532 ----- ----- ----- -0.454 RESID 456 (T): ----- -0.197 ----- ----- ----- 0.380 RESID 457 (W): ----- -0.355 ----- ----- ----- -0.246 RESID 458 (E): ----- -0.431 ----- ----- ----- 0.145 RESID 459 (K): ----- -1.184 ----- ----- ----- -0.235 RESID 460 (P): ----- -0.327 ----- ----- ----- ----- RESID 461 (Q): ----- -0.360 ----- ----- ----- -0.290 RESID 462 (E): ----- -0.301 ----- ----- ----- 0.375 RESID 463 (L): ----- -0.368 ----- ----- ----- -0.250 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: 32 Average Difference: 0.224 +/- 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: 0.336 ppm Count: 30 Average Difference: 0.079 +/- 0.332 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.771 -0.484 RESID 433 (S): H 8.240 8.240 8.675 -0.435 RESID 434 (E): HA 4.008 4.008 4.451 -0.443 RESID 434 (E): H 8.659 8.659 8.674 -0.015 RESID 435 (W): HA 5.073 5.073 4.888 0.185 RESID 435 (W): H 8.112 8.112 7.989 0.123 RESID 436 (T): HA 4.543 4.543 4.745 -0.202 RESID 436 (T): H 9.310 9.310 8.878 0.432 RESID 437 (E): HA 4.160 4.160 4.147 0.013 RESID 437 (E): H 8.558 8.558 8.883 -0.325 RESID 438 (R): HA 4.165 4.165 4.468 -0.303 RESID 438 (R): H 8.486 8.486 8.678 -0.192 RESID 439 (K): HA 5.311 5.311 4.733 0.578 RESID 439 (K): H 7.957 7.957 8.468 -0.511 RESID 440 (T): HA 4.627 4.627 4.539 0.088 RESID 440 (T): H 9.140 9.140 8.875 0.265 RESID 441 (A): HA 3.971 3.971 4.247 -0.276 RESID 441 (A): H 9.086 9.086 8.687 0.399 RESID 442 (D): HA 4.477 4.477 4.504 -0.027 RESID 442 (D): H 7.881 7.881 7.785 0.096 RESID 443 (G): H 7.783 7.783 7.937 -0.154 RESID 444 (K): HA 4.355 4.355 4.773 -0.418 RESID 444 (K): H 7.831 7.831 7.695 0.136 RESID 445 (T): HA 4.687 4.687 4.937 -0.250 RESID 445 (T): H 8.631 8.631 8.818 -0.187 RESID 446 (Y): HA 4.328 4.328 5.070 -0.742 RESID 446 (Y): H 8.531 8.531 8.504 0.027 RESID 447 (Y): HA 4.911 4.911 5.311 -0.400 RESID 447 (Y): H 8.692 8.692 9.325 -0.633 RESID 448 (Y): HA 5.346 5.346 5.169 0.177 RESID 448 (Y): H 9.076 9.076 9.519 -0.443 RESID 449 (N): HA 4.036 4.036 4.630 -0.594 RESID 449 (N): H 7.976 7.976 8.494 -0.518 RESID 450 (N): HA 3.948 3.948 4.200 -0.252 RESID 450 (N): H 8.329 8.329 8.276 0.053 RESID 451 (R): HA 4.066 4.066 4.191 -0.125 RESID 451 (R): H 8.322 8.322 7.667 0.655 RESID 452 (T): HA 3.762 3.762 4.367 -0.605 RESID 452 (T): H 7.740 7.740 7.920 -0.180 RESID 453 (L): HA 3.513 3.513 3.616 -0.103 RESID 453 (L): H 7.656 7.656 7.882 -0.226 RESID 454 (E): HA 4.057 4.057 4.484 -0.427 RESID 454 (E): H 6.933 6.933 7.219 -0.286 RESID 455 (S): HA 5.784 5.784 5.603 0.181 RESID 455 (S): H 8.216 8.216 8.781 -0.566 RESID 456 (T): HA 4.578 4.578 4.702 -0.124 RESID 456 (T): H 9.230 9.230 8.874 0.356 RESID 457 (W): HA 4.726 4.726 4.968 -0.242 RESID 457 (W): H 8.382 8.382 8.766 -0.384 RESID 458 (E): HA 4.197 4.197 4.730 -0.533 RESID 458 (E): H 7.937 7.937 7.682 0.255 RESID 459 (K): HA 2.527 2.527 3.628 -1.101 RESID 459 (K): H 8.237 8.237 8.597 -0.360 RESID 460 (P): HA 3.704 3.704 3.994 -0.290 RESID 461 (Q): HA 3.536 3.536 3.877 -0.341 RESID 461 (Q): H 8.352 8.352 8.543 -0.191 RESID 462 (E): HA 3.910 3.910 4.187 -0.277 RESID 462 (E): H 8.885 8.885 8.382 0.503 RESID 463 (L): HA 4.222 4.222 4.409 -0.187 RESID 463 (L): H 7.317 7.317 7.472 -0.155 N HA C CA CB H RESID 434 (E): ----- -0.443 ----- ----- ----- -0.015 RESID 435 (W): ----- 0.185 ----- ----- ----- 0.123 RESID 436 (T): ----- -0.202 ----- ----- ----- 0.432 RESID 437 (E): ----- 0.013 ----- ----- ----- -0.325 RESID 438 (R): ----- -0.303 ----- ----- ----- -0.192 RESID 439 (K): ----- 0.578 ----- ----- ----- -0.511 RESID 440 (T): ----- 0.088 ----- ----- ----- 0.265 RESID 441 (A): ----- -0.276 ----- ----- ----- 0.399 RESID 442 (D): ----- -0.027 ----- ----- ----- 0.096 RESID 443 (G): ----- ----- ----- ----- ----- -0.154 RESID 444 (K): ----- -0.418 ----- ----- ----- 0.136 RESID 445 (T): ----- -0.250 ----- ----- ----- -0.187 RESID 446 (Y): ----- -0.742 ----- ----- ----- 0.027 RESID 447 (Y): ----- -0.400 ----- ----- ----- -0.633 RESID 448 (Y): ----- 0.177 ----- ----- ----- -0.443 RESID 449 (N): ----- -0.594 ----- ----- ----- -0.518 RESID 450 (N): ----- -0.252 ----- ----- ----- 0.053 RESID 451 (R): ----- -0.125 ----- ----- ----- 0.655 RESID 452 (T): ----- -0.605 ----- ----- ----- -0.180 RESID 453 (L): ----- -0.103 ----- ----- ----- -0.226 RESID 454 (E): ----- -0.427 ----- ----- ----- -0.286 RESID 455 (S): ----- 0.181 ----- ----- ----- -0.566 RESID 456 (T): ----- -0.124 ----- ----- ----- 0.356 RESID 457 (W): ----- -0.242 ----- ----- ----- -0.384 RESID 458 (E): ----- -0.533 ----- ----- ----- 0.255 RESID 459 (K): ----- -1.101 ----- ----- ----- -0.360 RESID 460 (P): ----- -0.290 ----- ----- ----- ----- RESID 461 (Q): ----- -0.341 ----- ----- ----- -0.191 RESID 462 (E): ----- -0.277 ----- ----- ----- 0.503 RESID 463 (L): ----- -0.187 ----- ----- ----- -0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 32 Average Difference: 0.232 +/- 0.328 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: 0.350 ppm Count: 30 Average Difference: 0.082 +/- 0.346 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.318 -0.031 RESID 433 (S): H 8.240 8.240 8.426 -0.186 RESID 434 (E): HA 4.008 4.008 4.330 -0.322 RESID 434 (E): H 8.659 8.659 8.496 0.163 RESID 435 (W): HA 5.073 5.073 4.914 0.159 RESID 435 (W): H 8.112 8.112 7.776 0.336 RESID 436 (T): HA 4.543 4.543 4.807 -0.264 RESID 436 (T): H 9.310 9.310 8.879 0.431 RESID 437 (E): HA 4.160 4.160 4.468 -0.308 RESID 437 (E): H 8.558 8.558 8.730 -0.172 RESID 438 (R): HA 4.165 4.165 4.418 -0.253 RESID 438 (R): H 8.486 8.486 8.387 0.099 RESID 439 (K): HA 5.311 5.311 4.689 0.622 RESID 439 (K): H 7.957 7.957 8.555 -0.598 RESID 440 (T): HA 4.627 4.627 4.557 0.070 RESID 440 (T): H 9.140 9.140 8.833 0.307 RESID 441 (A): HA 3.971 3.971 4.236 -0.265 RESID 441 (A): H 9.086 9.086 8.682 0.404 RESID 442 (D): HA 4.477 4.477 4.557 -0.080 RESID 442 (D): H 7.881 7.881 7.957 -0.076 RESID 443 (G): H 7.783 7.783 7.964 -0.181 RESID 444 (K): HA 4.355 4.355 4.740 -0.385 RESID 444 (K): H 7.831 7.831 7.658 0.173 RESID 445 (T): HA 4.687 4.687 5.141 -0.454 RESID 445 (T): H 8.631 8.631 8.734 -0.103 RESID 446 (Y): HA 4.328 4.328 4.918 -0.590 RESID 446 (Y): H 8.531 8.531 8.259 0.272 RESID 447 (Y): HA 4.911 4.911 4.913 -0.002 RESID 447 (Y): H 8.692 8.692 9.284 -0.592 RESID 448 (Y): HA 5.346 5.346 5.118 0.228 RESID 448 (Y): H 9.076 9.076 9.393 -0.317 RESID 449 (N): HA 4.036 4.036 5.064 -1.028 RESID 449 (N): H 7.976 7.976 8.322 -0.346 RESID 450 (N): HA 3.948 3.948 4.327 -0.379 RESID 450 (N): H 8.329 8.329 8.030 0.299 RESID 451 (R): HA 4.066 4.066 4.199 -0.133 RESID 451 (R): H 8.322 8.322 7.828 0.494 RESID 452 (T): HA 3.762 3.762 4.322 -0.560 RESID 452 (T): H 7.740 7.740 8.538 -0.798 RESID 453 (L): HA 3.513 3.513 3.721 -0.208 RESID 453 (L): H 7.656 7.656 7.563 0.093 RESID 454 (E): HA 4.057 4.057 4.320 -0.263 RESID 454 (E): H 6.933 6.933 7.341 -0.408 RESID 455 (S): HA 5.784 5.784 5.811 -0.027 RESID 455 (S): H 8.216 8.216 8.752 -0.536 RESID 456 (T): HA 4.578 4.578 4.738 -0.160 RESID 456 (T): H 9.230 9.230 8.955 0.275 RESID 457 (W): HA 4.726 4.726 5.016 -0.290 RESID 457 (W): H 8.382 8.382 8.777 -0.395 RESID 458 (E): HA 4.197 4.197 4.442 -0.245 RESID 458 (E): H 7.937 7.937 7.696 0.241 RESID 459 (K): HA 2.527 2.527 3.672 -1.145 RESID 459 (K): H 8.237 8.237 8.403 -0.166 RESID 460 (P): HA 3.704 3.704 4.031 -0.327 RESID 461 (Q): HA 3.536 3.536 3.920 -0.384 RESID 461 (Q): H 8.352 8.352 8.590 -0.238 RESID 462 (E): HA 3.910 3.910 4.224 -0.314 RESID 462 (E): H 8.885 8.885 8.348 0.537 RESID 463 (L): HA 4.222 4.222 4.469 -0.247 RESID 463 (L): H 7.317 7.317 7.461 -0.144 N HA C CA CB H RESID 434 (E): ----- -0.322 ----- ----- ----- 0.163 RESID 435 (W): ----- 0.159 ----- ----- ----- 0.336 RESID 436 (T): ----- -0.264 ----- ----- ----- 0.431 RESID 437 (E): ----- -0.308 ----- ----- ----- -0.172 RESID 438 (R): ----- -0.253 ----- ----- ----- 0.099 RESID 439 (K): ----- 0.622 ----- ----- ----- -0.598 RESID 440 (T): ----- 0.070 ----- ----- ----- 0.307 RESID 441 (A): ----- -0.265 ----- ----- ----- 0.404 RESID 442 (D): ----- -0.080 ----- ----- ----- -0.076 RESID 443 (G): ----- ----- ----- ----- ----- -0.181 RESID 444 (K): ----- -0.385 ----- ----- ----- 0.173 RESID 445 (T): ----- -0.454 ----- ----- ----- -0.103 RESID 446 (Y): ----- -0.590 ----- ----- ----- 0.272 RESID 447 (Y): ----- -0.002 ----- ----- ----- -0.592 RESID 448 (Y): ----- 0.228 ----- ----- ----- -0.317 RESID 449 (N): ----- -1.028 ----- ----- ----- -0.346 RESID 450 (N): ----- -0.379 ----- ----- ----- 0.299 RESID 451 (R): ----- -0.133 ----- ----- ----- 0.494 RESID 452 (T): ----- -0.560 ----- ----- ----- -0.798 RESID 453 (L): ----- -0.208 ----- ----- ----- 0.093 RESID 454 (E): ----- -0.263 ----- ----- ----- -0.408 RESID 455 (S): ----- -0.027 ----- ----- ----- -0.536 RESID 456 (T): ----- -0.160 ----- ----- ----- 0.275 RESID 457 (W): ----- -0.290 ----- ----- ----- -0.395 RESID 458 (E): ----- -0.245 ----- ----- ----- 0.241 RESID 459 (K): ----- -1.145 ----- ----- ----- -0.166 RESID 460 (P): ----- -0.327 ----- ----- ----- ----- RESID 461 (Q): ----- -0.384 ----- ----- ----- -0.238 RESID 462 (E): ----- -0.314 ----- ----- ----- 0.537 RESID 463 (L): ----- -0.247 ----- ----- ----- -0.144 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 32 Average Difference: 0.230 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 30 Average Difference: 0.038 +/- 0.363 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.860 -0.573 RESID 433 (S): H 8.240 8.240 8.460 -0.220 RESID 434 (E): HA 4.008 4.008 4.334 -0.326 RESID 434 (E): H 8.659 8.659 8.614 0.045 RESID 435 (W): HA 5.073 5.073 5.081 -0.008 RESID 435 (W): H 8.112 8.112 7.681 0.431 RESID 436 (T): HA 4.543 4.543 4.893 -0.350 RESID 436 (T): H 9.310 9.310 9.064 0.246 RESID 437 (E): HA 4.160 4.160 4.407 -0.247 RESID 437 (E): H 8.558 8.558 8.821 -0.263 RESID 438 (R): HA 4.165 4.165 4.448 -0.283 RESID 438 (R): H 8.486 8.486 8.335 0.151 RESID 439 (K): HA 5.311 5.311 4.485 0.826 RESID 439 (K): H 7.957 7.957 8.571 -0.614 RESID 440 (T): HA 4.627 4.627 4.536 0.091 RESID 440 (T): H 9.140 9.140 8.889 0.251 RESID 441 (A): HA 3.971 3.971 4.213 -0.242 RESID 441 (A): H 9.086 9.086 8.727 0.359 RESID 442 (D): HA 4.477 4.477 4.536 -0.059 RESID 442 (D): H 7.881 7.881 7.841 0.040 RESID 443 (G): H 7.783 7.783 8.096 -0.313 RESID 444 (K): HA 4.355 4.355 4.751 -0.396 RESID 444 (K): H 7.831 7.831 7.676 0.155 RESID 445 (T): HA 4.687 4.687 4.910 -0.223 RESID 445 (T): H 8.631 8.631 8.655 -0.024 RESID 446 (Y): HA 4.328 4.328 4.726 -0.398 RESID 446 (Y): H 8.531 8.531 8.477 0.054 RESID 447 (Y): HA 4.911 4.911 4.838 0.073 RESID 447 (Y): H 8.692 8.692 8.382 0.310 RESID 448 (Y): HA 5.346 5.346 4.958 0.388 RESID 448 (Y): H 9.076 9.076 9.219 -0.143 RESID 449 (N): HA 4.036 4.036 4.964 -0.928 RESID 449 (N): H 7.976 7.976 8.444 -0.468 RESID 450 (N): HA 3.948 3.948 4.602 -0.654 RESID 450 (N): H 8.329 8.329 8.432 -0.103 RESID 451 (R): HA 4.066 4.066 4.220 -0.154 RESID 451 (R): H 8.322 8.322 7.580 0.742 RESID 452 (T): HA 3.762 3.762 4.286 -0.524 RESID 452 (T): H 7.740 7.740 8.340 -0.600 RESID 453 (L): HA 3.513 3.513 3.841 -0.328 RESID 453 (L): H 7.656 7.656 7.822 -0.166 RESID 454 (E): HA 4.057 4.057 4.644 -0.587 RESID 454 (E): H 6.933 6.933 7.761 -0.828 RESID 455 (S): HA 5.784 5.784 5.036 0.748 RESID 455 (S): H 8.216 8.216 8.556 -0.340 RESID 456 (T): HA 4.578 4.578 4.788 -0.210 RESID 456 (T): H 9.230 9.230 8.085 1.145 RESID 457 (W): HA 4.726 4.726 4.967 -0.241 RESID 457 (W): H 8.382 8.382 8.632 -0.250 RESID 458 (E): HA 4.197 4.197 4.508 -0.311 RESID 458 (E): H 7.937 7.937 7.748 0.189 RESID 459 (K): HA 2.527 2.527 4.281 -1.754 RESID 459 (K): H 8.237 8.237 8.502 -0.265 RESID 460 (P): HA 3.704 3.704 4.248 -0.544 RESID 461 (Q): HA 3.536 3.536 3.927 -0.391 RESID 461 (Q): H 8.352 8.352 8.731 -0.379 RESID 462 (E): HA 3.910 3.910 4.061 -0.151 RESID 462 (E): H 8.885 8.885 8.496 0.389 RESID 463 (L): HA 4.222 4.222 4.220 0.002 RESID 463 (L): H 7.317 7.317 7.304 0.013 N HA C CA CB H RESID 434 (E): ----- -0.326 ----- ----- ----- 0.045 RESID 435 (W): ----- -0.008 ----- ----- ----- 0.431 RESID 436 (T): ----- -0.350 ----- ----- ----- 0.246 RESID 437 (E): ----- -0.247 ----- ----- ----- -0.263 RESID 438 (R): ----- -0.283 ----- ----- ----- 0.151 RESID 439 (K): ----- 0.826 ----- ----- ----- -0.614 RESID 440 (T): ----- 0.091 ----- ----- ----- 0.251 RESID 441 (A): ----- -0.242 ----- ----- ----- 0.359 RESID 442 (D): ----- -0.059 ----- ----- ----- 0.040 RESID 443 (G): ----- ----- ----- ----- ----- -0.313 RESID 444 (K): ----- -0.396 ----- ----- ----- 0.155 RESID 445 (T): ----- -0.223 ----- ----- ----- -0.024 RESID 446 (Y): ----- -0.398 ----- ----- ----- 0.054 RESID 447 (Y): ----- 0.073 ----- ----- ----- 0.310 RESID 448 (Y): ----- 0.388 ----- ----- ----- -0.143 RESID 449 (N): ----- -0.928 ----- ----- ----- -0.468 RESID 450 (N): ----- -0.654 ----- ----- ----- -0.103 RESID 451 (R): ----- -0.154 ----- ----- ----- 0.742 RESID 452 (T): ----- -0.524 ----- ----- ----- -0.600 RESID 453 (L): ----- -0.328 ----- ----- ----- -0.166 RESID 454 (E): ----- -0.587 ----- ----- ----- -0.828 RESID 455 (S): ----- 0.748 ----- ----- ----- -0.340 RESID 456 (T): ----- -0.210 ----- ----- ----- 1.145 RESID 457 (W): ----- -0.241 ----- ----- ----- -0.250 RESID 458 (E): ----- -0.311 ----- ----- ----- 0.189 RESID 459 (K): ----- -1.754 ----- ----- ----- -0.265 RESID 460 (P): ----- -0.544 ----- ----- ----- ----- RESID 461 (Q): ----- -0.391 ----- ----- ----- -0.379 RESID 462 (E): ----- -0.151 ----- ----- ----- 0.389 RESID 463 (L): ----- 0.002 ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 32 Average Difference: 0.237 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 30 Average Difference: 0.015 +/- 0.413 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.367 -0.080 RESID 433 (S): H 8.240 8.240 8.624 -0.384 RESID 434 (E): HA 4.008 4.008 4.269 -0.261 RESID 434 (E): H 8.659 8.659 8.690 -0.031 RESID 435 (W): HA 5.073 5.073 5.076 -0.003 RESID 435 (W): H 8.112 8.112 7.916 0.196 RESID 436 (T): HA 4.543 4.543 4.707 -0.164 RESID 436 (T): H 9.310 9.310 9.042 0.268 RESID 437 (E): HA 4.160 4.160 4.158 0.002 RESID 437 (E): H 8.558 8.558 8.679 -0.121 RESID 438 (R): HA 4.165 4.165 4.405 -0.240 RESID 438 (R): H 8.486 8.486 7.897 0.589 RESID 439 (K): HA 5.311 5.311 4.353 0.958 RESID 439 (K): H 7.957 7.957 8.559 -0.602 RESID 440 (T): HA 4.627 4.627 4.692 -0.065 RESID 440 (T): H 9.140 9.140 8.968 0.172 RESID 441 (A): HA 3.971 3.971 4.140 -0.169 RESID 441 (A): H 9.086 9.086 8.788 0.298 RESID 442 (D): HA 4.477 4.477 4.481 -0.004 RESID 442 (D): H 7.881 7.881 8.051 -0.170 RESID 443 (G): H 7.783 7.783 8.145 -0.362 RESID 444 (K): HA 4.355 4.355 4.781 -0.426 RESID 444 (K): H 7.831 7.831 7.663 0.168 RESID 445 (T): HA 4.687 4.687 5.227 -0.540 RESID 445 (T): H 8.631 8.631 8.865 -0.234 RESID 446 (Y): HA 4.328 4.328 4.815 -0.487 RESID 446 (Y): H 8.531 8.531 8.267 0.264 RESID 447 (Y): HA 4.911 4.911 5.385 -0.474 RESID 447 (Y): H 8.692 8.692 9.092 -0.400 RESID 448 (Y): HA 5.346 5.346 5.417 -0.071 RESID 448 (Y): H 9.076 9.076 9.061 0.015 RESID 449 (N): HA 4.036 4.036 4.567 -0.531 RESID 449 (N): H 7.976 7.976 8.302 -0.326 RESID 450 (N): HA 3.948 3.948 4.465 -0.517 RESID 450 (N): H 8.329 8.329 8.608 -0.279 RESID 451 (R): HA 4.066 4.066 4.300 -0.234 RESID 451 (R): H 8.322 8.322 8.074 0.248 RESID 452 (T): HA 3.762 3.762 4.326 -0.564 RESID 452 (T): H 7.740 7.740 8.458 -0.718 RESID 453 (L): HA 3.513 3.513 3.599 -0.086 RESID 453 (L): H 7.656 7.656 7.544 0.112 RESID 454 (E): HA 4.057 4.057 4.372 -0.315 RESID 454 (E): H 6.933 6.933 7.072 -0.139 RESID 455 (S): HA 5.784 5.784 5.178 0.606 RESID 455 (S): H 8.216 8.216 8.623 -0.407 RESID 456 (T): HA 4.578 4.578 4.783 -0.205 RESID 456 (T): H 9.230 9.230 8.416 0.814 RESID 457 (W): HA 4.726 4.726 4.847 -0.121 RESID 457 (W): H 8.382 8.382 8.992 -0.610 RESID 458 (E): HA 4.197 4.197 4.756 -0.559 RESID 458 (E): H 7.937 7.937 7.890 0.047 RESID 459 (K): HA 2.527 2.527 3.926 -1.399 RESID 459 (K): H 8.237 8.237 8.715 -0.478 RESID 460 (P): HA 3.704 3.704 4.179 -0.475 RESID 461 (Q): HA 3.536 3.536 3.828 -0.292 RESID 461 (Q): H 8.352 8.352 8.628 -0.276 RESID 462 (E): HA 3.910 3.910 4.140 -0.230 RESID 462 (E): H 8.885 8.885 8.533 0.352 RESID 463 (L): HA 4.222 4.222 4.461 -0.239 RESID 463 (L): H 7.317 7.317 7.502 -0.185 N HA C CA CB H RESID 434 (E): ----- -0.261 ----- ----- ----- -0.031 RESID 435 (W): ----- -0.003 ----- ----- ----- 0.196 RESID 436 (T): ----- -0.164 ----- ----- ----- 0.268 RESID 437 (E): ----- 0.002 ----- ----- ----- -0.121 RESID 438 (R): ----- -0.240 ----- ----- ----- 0.589 RESID 439 (K): ----- 0.958 ----- ----- ----- -0.602 RESID 440 (T): ----- -0.065 ----- ----- ----- 0.172 RESID 441 (A): ----- -0.169 ----- ----- ----- 0.298 RESID 442 (D): ----- -0.004 ----- ----- ----- -0.170 RESID 443 (G): ----- ----- ----- ----- ----- -0.362 RESID 444 (K): ----- -0.426 ----- ----- ----- 0.168 RESID 445 (T): ----- -0.540 ----- ----- ----- -0.234 RESID 446 (Y): ----- -0.487 ----- ----- ----- 0.264 RESID 447 (Y): ----- -0.474 ----- ----- ----- -0.400 RESID 448 (Y): ----- -0.071 ----- ----- ----- 0.015 RESID 449 (N): ----- -0.531 ----- ----- ----- -0.326 RESID 450 (N): ----- -0.517 ----- ----- ----- -0.279 RESID 451 (R): ----- -0.234 ----- ----- ----- 0.248 RESID 452 (T): ----- -0.564 ----- ----- ----- -0.718 RESID 453 (L): ----- -0.086 ----- ----- ----- 0.112 RESID 454 (E): ----- -0.315 ----- ----- ----- -0.139 RESID 455 (S): ----- 0.606 ----- ----- ----- -0.407 RESID 456 (T): ----- -0.205 ----- ----- ----- 0.814 RESID 457 (W): ----- -0.121 ----- ----- ----- -0.610 RESID 458 (E): ----- -0.559 ----- ----- ----- 0.047 RESID 459 (K): ----- -1.399 ----- ----- ----- -0.478 RESID 460 (P): ----- -0.475 ----- ----- ----- ----- RESID 461 (Q): ----- -0.292 ----- ----- ----- -0.276 RESID 462 (E): ----- -0.230 ----- ----- ----- 0.352 RESID 463 (L): ----- -0.239 ----- ----- ----- -0.185 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 32 Average Difference: 0.220 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 30 Average Difference: 0.073 +/- 0.365 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.734 -0.447 RESID 433 (S): H 8.240 8.240 8.324 -0.084 RESID 434 (E): HA 4.008 4.008 4.500 -0.492 RESID 434 (E): H 8.659 8.659 8.857 -0.198 RESID 435 (W): HA 5.073 5.073 5.164 -0.091 RESID 435 (W): H 8.112 8.112 7.420 0.692 RESID 436 (T): HA 4.543 4.543 4.773 -0.230 RESID 436 (T): H 9.310 9.310 9.197 0.113 RESID 437 (E): HA 4.160 4.160 3.889 0.271 RESID 437 (E): H 8.558 8.558 8.976 -0.418 RESID 438 (R): HA 4.165 4.165 4.410 -0.245 RESID 438 (R): H 8.486 8.486 7.840 0.646 RESID 439 (K): HA 5.311 5.311 4.746 0.565 RESID 439 (K): H 7.957 7.957 8.562 -0.605 RESID 440 (T): HA 4.627 4.627 4.586 0.041 RESID 440 (T): H 9.140 9.140 8.925 0.215 RESID 441 (A): HA 3.971 3.971 4.203 -0.232 RESID 441 (A): H 9.086 9.086 8.755 0.331 RESID 442 (D): HA 4.477 4.477 4.522 -0.045 RESID 442 (D): H 7.881 7.881 7.848 0.033 RESID 443 (G): H 7.783 7.783 8.095 -0.312 RESID 444 (K): HA 4.355 4.355 4.920 -0.565 RESID 444 (K): H 7.831 7.831 7.746 0.085 RESID 445 (T): HA 4.687 4.687 5.093 -0.406 RESID 445 (T): H 8.631 8.631 8.831 -0.200 RESID 446 (Y): HA 4.328 4.328 4.949 -0.621 RESID 446 (Y): H 8.531 8.531 8.483 0.048 RESID 447 (Y): HA 4.911 4.911 5.124 -0.213 RESID 447 (Y): H 8.692 8.692 9.151 -0.459 RESID 448 (Y): HA 5.346 5.346 5.370 -0.024 RESID 448 (Y): H 9.076 9.076 9.325 -0.249 RESID 449 (N): HA 4.036 4.036 4.660 -0.624 RESID 449 (N): H 7.976 7.976 8.499 -0.523 RESID 450 (N): HA 3.948 3.948 4.607 -0.659 RESID 450 (N): H 8.329 8.329 8.668 -0.339 RESID 451 (R): HA 4.066 4.066 4.168 -0.102 RESID 451 (R): H 8.322 8.322 7.618 0.704 RESID 452 (T): HA 3.762 3.762 4.302 -0.540 RESID 452 (T): H 7.740 7.740 7.905 -0.165 RESID 453 (L): HA 3.513 3.513 4.244 -0.731 RESID 453 (L): H 7.656 7.656 8.102 -0.446 RESID 454 (E): HA 4.057 4.057 4.682 -0.625 RESID 454 (E): H 6.933 6.933 7.591 -0.658 RESID 455 (S): HA 5.784 5.784 5.356 0.428 RESID 455 (S): H 8.216 8.216 8.778 -0.562 RESID 456 (T): HA 4.578 4.578 4.739 -0.161 RESID 456 (T): H 9.230 9.230 8.867 0.363 RESID 457 (W): HA 4.726 4.726 4.862 -0.136 RESID 457 (W): H 8.382 8.382 8.646 -0.264 RESID 458 (E): HA 4.197 4.197 4.605 -0.408 RESID 458 (E): H 7.937 7.937 8.003 -0.066 RESID 459 (K): HA 2.527 2.527 3.801 -1.274 RESID 459 (K): H 8.237 8.237 8.493 -0.256 RESID 460 (P): HA 3.704 3.704 4.000 -0.296 RESID 461 (Q): HA 3.536 3.536 3.966 -0.430 RESID 461 (Q): H 8.352 8.352 8.599 -0.247 RESID 462 (E): HA 3.910 3.910 4.180 -0.270 RESID 462 (E): H 8.885 8.885 8.277 0.608 RESID 463 (L): HA 4.222 4.222 4.416 -0.194 RESID 463 (L): H 7.317 7.317 7.850 -0.533 N HA C CA CB H RESID 434 (E): ----- -0.492 ----- ----- ----- -0.198 RESID 435 (W): ----- -0.091 ----- ----- ----- 0.692 RESID 436 (T): ----- -0.230 ----- ----- ----- 0.113 RESID 437 (E): ----- 0.271 ----- ----- ----- -0.418 RESID 438 (R): ----- -0.245 ----- ----- ----- 0.646 RESID 439 (K): ----- 0.565 ----- ----- ----- -0.605 RESID 440 (T): ----- 0.041 ----- ----- ----- 0.215 RESID 441 (A): ----- -0.232 ----- ----- ----- 0.331 RESID 442 (D): ----- -0.045 ----- ----- ----- 0.033 RESID 443 (G): ----- ----- ----- ----- ----- -0.312 RESID 444 (K): ----- -0.565 ----- ----- ----- 0.085 RESID 445 (T): ----- -0.406 ----- ----- ----- -0.200 RESID 446 (Y): ----- -0.621 ----- ----- ----- 0.048 RESID 447 (Y): ----- -0.213 ----- ----- ----- -0.459 RESID 448 (Y): ----- -0.024 ----- ----- ----- -0.249 RESID 449 (N): ----- -0.624 ----- ----- ----- -0.523 RESID 450 (N): ----- -0.659 ----- ----- ----- -0.339 RESID 451 (R): ----- -0.102 ----- ----- ----- 0.704 RESID 452 (T): ----- -0.540 ----- ----- ----- -0.165 RESID 453 (L): ----- -0.731 ----- ----- ----- -0.446 RESID 454 (E): ----- -0.625 ----- ----- ----- -0.658 RESID 455 (S): ----- 0.428 ----- ----- ----- -0.562 RESID 456 (T): ----- -0.161 ----- ----- ----- 0.363 RESID 457 (W): ----- -0.136 ----- ----- ----- -0.264 RESID 458 (E): ----- -0.408 ----- ----- ----- -0.066 RESID 459 (K): ----- -1.274 ----- ----- ----- -0.256 RESID 460 (P): ----- -0.296 ----- ----- ----- ----- RESID 461 (Q): ----- -0.430 ----- ----- ----- -0.247 RESID 462 (E): ----- -0.270 ----- ----- ----- 0.608 RESID 463 (L): ----- -0.194 ----- ----- ----- -0.533 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 32 Average Difference: 0.268 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 30 Average Difference: 0.091 +/- 0.401 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 433 (S): HA 4.287 4.287 4.222 0.065 RESID 433 (S): H 8.240 8.240 8.766 -0.526 RESID 434 (E): HA 4.008 4.008 3.986 0.022 RESID 434 (E): H 8.659 8.659 8.575 0.084 RESID 435 (W): HA 5.073 5.073 4.874 0.199 RESID 435 (W): H 8.112 8.112 7.775 0.337 RESID 436 (T): HA 4.543 4.543 4.747 -0.204 RESID 436 (T): H 9.310 9.310 9.170 0.140 RESID 437 (E): HA 4.160 4.160 4.592 -0.432 RESID 437 (E): H 8.558 8.558 8.910 -0.352 RESID 438 (R): HA 4.165 4.165 4.409 -0.244 RESID 438 (R): H 8.486 8.486 8.332 0.154 RESID 439 (K): HA 5.311 5.311 4.646 0.665 RESID 439 (K): H 7.957 7.957 8.509 -0.552 RESID 440 (T): HA 4.627 4.627 4.483 0.144 RESID 440 (T): H 9.140 9.140 8.794 0.346 RESID 441 (A): HA 3.971 3.971 4.210 -0.239 RESID 441 (A): H 9.086 9.086 8.767 0.319 RESID 442 (D): HA 4.477 4.477 4.507 -0.030 RESID 442 (D): H 7.881 7.881 7.880 0.001 RESID 443 (G): H 7.783 7.783 8.104 -0.321 RESID 444 (K): HA 4.355 4.355 4.758 -0.403 RESID 444 (K): H 7.831 7.831 7.679 0.152 RESID 445 (T): HA 4.687 4.687 4.933 -0.246 RESID 445 (T): H 8.631 8.631 8.800 -0.169 RESID 446 (Y): HA 4.328 4.328 4.949 -0.621 RESID 446 (Y): H 8.531 8.531 8.081 0.450 RESID 447 (Y): HA 4.911 4.911 4.728 0.183 RESID 447 (Y): H 8.692 8.692 9.029 -0.337 RESID 448 (Y): HA 5.346 5.346 5.236 0.110 RESID 448 (Y): H 9.076 9.076 9.387 -0.311 RESID 449 (N): HA 4.036 4.036 4.842 -0.806 RESID 449 (N): H 7.976 7.976 8.581 -0.605 RESID 450 (N): HA 3.948 3.948 4.272 -0.324 RESID 450 (N): H 8.329 8.329 8.254 0.075 RESID 451 (R): HA 4.066 4.066 4.270 -0.204 RESID 451 (R): H 8.322 8.322 7.668 0.654 RESID 452 (T): HA 3.762 3.762 4.331 -0.569 RESID 452 (T): H 7.740 7.740 8.037 -0.297 RESID 453 (L): HA 3.513 3.513 3.693 -0.180 RESID 453 (L): H 7.656 7.656 7.658 -0.002 RESID 454 (E): HA 4.057 4.057 4.460 -0.403 RESID 454 (E): H 6.933 6.933 7.314 -0.381 RESID 455 (S): HA 5.784 5.784 5.404 0.380 RESID 455 (S): H 8.216 8.216 8.851 -0.635 RESID 456 (T): HA 4.578 4.578 4.670 -0.092 RESID 456 (T): H 9.230 9.230 8.975 0.255 RESID 457 (W): HA 4.726 4.726 4.851 -0.125 RESID 457 (W): H 8.382 8.382 8.803 -0.421 RESID 458 (E): HA 4.197 4.197 4.642 -0.445 RESID 458 (E): H 7.937 7.937 7.789 0.148 RESID 459 (K): HA 2.527 2.527 3.780 -1.253 RESID 459 (K): H 8.237 8.237 8.453 -0.216 RESID 460 (P): HA 3.704 3.704 4.023 -0.319 RESID 461 (Q): HA 3.536 3.536 3.948 -0.412 RESID 461 (Q): H 8.352 8.352 8.632 -0.280 RESID 462 (E): HA 3.910 3.910 4.120 -0.210 RESID 462 (E): H 8.885 8.885 8.421 0.464 RESID 463 (L): HA 4.222 4.222 4.429 -0.207 RESID 463 (L): H 7.317 7.317 7.761 -0.444 N HA C CA CB H RESID 434 (E): ----- 0.022 ----- ----- ----- 0.084 RESID 435 (W): ----- 0.199 ----- ----- ----- 0.337 RESID 436 (T): ----- -0.204 ----- ----- ----- 0.140 RESID 437 (E): ----- -0.432 ----- ----- ----- -0.352 RESID 438 (R): ----- -0.244 ----- ----- ----- 0.154 RESID 439 (K): ----- 0.665 ----- ----- ----- -0.552 RESID 440 (T): ----- 0.144 ----- ----- ----- 0.346 RESID 441 (A): ----- -0.239 ----- ----- ----- 0.319 RESID 442 (D): ----- -0.030 ----- ----- ----- 0.001 RESID 443 (G): ----- ----- ----- ----- ----- -0.321 RESID 444 (K): ----- -0.403 ----- ----- ----- 0.152 RESID 445 (T): ----- -0.246 ----- ----- ----- -0.169 RESID 446 (Y): ----- -0.621 ----- ----- ----- 0.450 RESID 447 (Y): ----- 0.183 ----- ----- ----- -0.337 RESID 448 (Y): ----- 0.110 ----- ----- ----- -0.311 RESID 449 (N): ----- -0.806 ----- ----- ----- -0.605 RESID 450 (N): ----- -0.324 ----- ----- ----- 0.075 RESID 451 (R): ----- -0.204 ----- ----- ----- 0.654 RESID 452 (T): ----- -0.569 ----- ----- ----- -0.297 RESID 453 (L): ----- -0.180 ----- ----- ----- -0.002 RESID 454 (E): ----- -0.403 ----- ----- ----- -0.381 RESID 455 (S): ----- 0.380 ----- ----- ----- -0.635 RESID 456 (T): ----- -0.092 ----- ----- ----- 0.255 RESID 457 (W): ----- -0.125 ----- ----- ----- -0.421 RESID 458 (E): ----- -0.445 ----- ----- ----- 0.148 RESID 459 (K): ----- -1.253 ----- ----- ----- -0.216 RESID 460 (P): ----- -0.319 ----- ----- ----- ----- RESID 461 (Q): ----- -0.412 ----- ----- ----- -0.280 RESID 462 (E): ----- -0.210 ----- ----- ----- 0.464 RESID 463 (L): ----- -0.207 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 32 Average Difference: 0.190 +/- 0.365 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: 0.360 ppm Count: 30 Average Difference: 0.076 +/- 0.358 ppm