For BMRB entry 25310: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.498 -0.609 RESID 432 (V): H 8.041 8.041 8.841 -0.800 RESID 433 (S): HA 4.294 4.294 4.443 -0.149 RESID 433 (S): H 8.237 8.237 8.629 -0.392 RESID 434 (E): HA 3.999 3.999 3.998 0.001 RESID 434 (E): H 8.645 8.645 8.451 0.194 RESID 435 (W): HA 5.143 5.143 4.833 0.310 RESID 435 (W): H 8.052 8.052 7.559 0.493 RESID 436 (T): HA 4.433 4.433 4.552 -0.119 RESID 436 (T): H 9.550 9.550 8.888 0.662 RESID 437 (E): HA 4.413 4.413 4.786 -0.373 RESID 437 (E): H 8.543 8.543 9.020 -0.477 RESID 438 (Y): HA 4.398 4.398 4.687 -0.289 RESID 438 (Y): H 9.039 9.039 8.467 0.572 RESID 439 (K): HA 3.570 3.570 5.619 -2.049 RESID 439 (K): H 7.691 7.691 8.448 -0.757 RESID 440 (T): HA 4.423 4.423 4.703 -0.280 RESID 440 (T): H 8.572 8.572 8.234 0.338 RESID 441 (A): HA 3.920 3.920 4.189 -0.269 RESID 441 (A): H 8.848 8.848 8.579 0.269 RESID 442 (D): HA 4.415 4.415 4.552 -0.137 RESID 442 (D): H 7.825 7.825 8.200 -0.375 RESID 443 (G): H 7.713 7.713 7.717 -0.004 RESID 444 (K): HA 4.207 4.207 4.819 -0.612 RESID 444 (K): H 7.533 7.533 7.772 -0.239 RESID 445 (T): HA 4.779 4.779 4.306 0.473 RESID 445 (T): H 8.298 8.298 8.934 -0.636 RESID 446 (L): HA 3.968 3.968 3.388 0.580 RESID 446 (L): H 8.727 8.727 8.082 0.645 RESID 447 (Y): HA 4.857 4.857 5.559 -0.702 RESID 447 (Y): H 8.472 8.472 8.034 0.438 RESID 448 (Y): HA 5.106 5.106 4.814 0.292 RESID 448 (Y): H 9.148 9.148 8.323 0.825 RESID 449 (N): HA 4.024 4.024 4.717 -0.693 RESID 449 (N): H 8.066 8.066 7.803 0.263 RESID 450 (N): HA 4.013 4.013 4.420 -0.407 RESID 450 (N): H 8.379 8.379 8.609 -0.230 RESID 451 (R): HA 4.081 4.081 3.921 0.160 RESID 451 (R): H 8.357 8.357 7.961 0.396 RESID 452 (T): HA 3.782 3.782 4.348 -0.566 RESID 452 (T): H 7.803 7.803 8.157 -0.354 RESID 453 (L): HA 3.567 3.567 4.023 -0.456 RESID 453 (L): H 7.694 7.694 7.717 -0.023 RESID 454 (E): HA 4.099 4.099 4.578 -0.479 RESID 454 (E): H 6.954 6.954 7.909 -0.955 RESID 455 (S): HA 5.560 5.560 5.248 0.312 RESID 455 (S): H 8.219 8.219 8.882 -0.663 RESID 456 (T): HA 4.487 4.487 4.680 -0.193 RESID 456 (T): H 8.948 8.948 8.817 0.131 RESID 457 (W): HA 4.928 4.928 5.190 -0.262 RESID 457 (W): H 8.111 8.111 8.540 -0.429 RESID 458 (E): HA 4.090 4.090 4.563 -0.473 RESID 458 (E): H 8.038 8.038 8.127 -0.089 RESID 459 (K): HA 2.364 2.364 4.312 -1.948 RESID 459 (K): H 8.133 8.133 8.458 -0.325 RESID 460 (P): HA 3.701 3.701 4.362 -0.661 RESID 461 (Q): HA 3.550 3.550 4.016 -0.466 RESID 461 (Q): H 8.358 8.358 8.707 -0.349 RESID 462 (E): HA 3.932 3.932 4.352 -0.420 RESID 462 (E): H 8.918 8.918 8.108 0.810 RESID 463 (L): HA 4.204 4.204 4.449 -0.245 RESID 463 (L): H 7.361 7.361 7.376 -0.015 N HA C CA CB H RESID 433 (S): ----- -0.149 ----- ----- ----- -0.392 RESID 434 (E): ----- 0.001 ----- ----- ----- 0.194 RESID 435 (W): ----- 0.310 ----- ----- ----- 0.493 RESID 436 (T): ----- -0.119 ----- ----- ----- 0.662 RESID 437 (E): ----- -0.373 ----- ----- ----- -0.477 RESID 438 (Y): ----- -0.289 ----- ----- ----- 0.572 RESID 439 (K): ----- -2.049 ----- ----- ----- -0.757 RESID 440 (T): ----- -0.280 ----- ----- ----- 0.338 RESID 441 (A): ----- -0.269 ----- ----- ----- 0.269 RESID 442 (D): ----- -0.137 ----- ----- ----- -0.375 RESID 443 (G): ----- ----- ----- ----- ----- -0.004 RESID 444 (K): ----- -0.612 ----- ----- ----- -0.239 RESID 445 (T): ----- 0.473 ----- ----- ----- -0.636 RESID 446 (L): ----- 0.580 ----- ----- ----- 0.645 RESID 447 (Y): ----- -0.702 ----- ----- ----- 0.438 RESID 448 (Y): ----- 0.292 ----- ----- ----- 0.825 RESID 449 (N): ----- -0.693 ----- ----- ----- 0.263 RESID 450 (N): ----- -0.407 ----- ----- ----- -0.230 RESID 451 (R): ----- 0.160 ----- ----- ----- 0.396 RESID 452 (T): ----- -0.566 ----- ----- ----- -0.354 RESID 453 (L): ----- -0.456 ----- ----- ----- -0.023 RESID 454 (E): ----- -0.479 ----- ----- ----- -0.955 RESID 455 (S): ----- 0.312 ----- ----- ----- -0.663 RESID 456 (T): ----- -0.193 ----- ----- ----- 0.131 RESID 457 (W): ----- -0.262 ----- ----- ----- -0.429 RESID 458 (E): ----- -0.473 ----- ----- ----- -0.089 RESID 459 (K): ----- -1.948 ----- ----- ----- -0.325 RESID 460 (P): ----- -0.661 ----- ----- ----- ----- RESID 461 (Q): ----- -0.466 ----- ----- ----- -0.349 RESID 462 (E): ----- -0.420 ----- ----- ----- 0.810 RESID 463 (L): ----- -0.245 ----- ----- ----- -0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.636 ppm Count: 33 Average Difference: 0.318 +/- 0.560 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: 0.494 ppm Count: 31 Average Difference: 0.035 +/- 0.501 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.442 -0.553 RESID 432 (V): H 8.041 8.041 8.401 -0.360 RESID 433 (S): HA 4.294 4.294 4.885 -0.591 RESID 433 (S): H 8.237 8.237 7.667 0.570 RESID 434 (E): HA 3.999 3.999 4.397 -0.398 RESID 434 (E): H 8.645 8.645 8.952 -0.307 RESID 435 (W): HA 5.143 5.143 4.860 0.283 RESID 435 (W): H 8.052 8.052 7.542 0.510 RESID 436 (T): HA 4.433 4.433 4.445 -0.012 RESID 436 (T): H 9.550 9.550 8.837 0.713 RESID 437 (E): HA 4.413 4.413 4.176 0.237 RESID 437 (E): H 8.543 8.543 8.783 -0.240 RESID 438 (Y): HA 4.398 4.398 4.634 -0.236 RESID 438 (Y): H 9.039 9.039 8.028 1.011 RESID 439 (K): HA 3.570 3.570 5.729 -2.159 RESID 439 (K): H 7.691 7.691 8.437 -0.746 RESID 440 (T): HA 4.423 4.423 4.676 -0.253 RESID 440 (T): H 8.572 8.572 8.270 0.302 RESID 441 (A): HA 3.920 3.920 4.154 -0.234 RESID 441 (A): H 8.848 8.848 8.685 0.163 RESID 442 (D): HA 4.415 4.415 4.494 -0.079 RESID 442 (D): H 7.825 7.825 8.284 -0.459 RESID 443 (G): H 7.713 7.713 7.997 -0.284 RESID 444 (K): HA 4.207 4.207 4.715 -0.508 RESID 444 (K): H 7.533 7.533 7.788 -0.255 RESID 445 (T): HA 4.779 4.779 4.482 0.297 RESID 445 (T): H 8.298 8.298 8.934 -0.636 RESID 446 (L): HA 3.968 3.968 3.585 0.383 RESID 446 (L): H 8.727 8.727 8.421 0.306 RESID 447 (Y): HA 4.857 4.857 5.273 -0.416 RESID 447 (Y): H 8.472 8.472 8.335 0.137 RESID 448 (Y): HA 5.106 5.106 4.722 0.384 RESID 448 (Y): H 9.148 9.148 8.218 0.930 RESID 449 (N): HA 4.024 4.024 4.744 -0.720 RESID 449 (N): H 8.066 8.066 7.882 0.184 RESID 450 (N): HA 4.013 4.013 4.429 -0.416 RESID 450 (N): H 8.379 8.379 8.610 -0.231 RESID 451 (R): HA 4.081 4.081 3.871 0.210 RESID 451 (R): H 8.357 8.357 7.992 0.365 RESID 452 (T): HA 3.782 3.782 4.299 -0.517 RESID 452 (T): H 7.803 7.803 8.142 -0.339 RESID 453 (L): HA 3.567 3.567 4.143 -0.576 RESID 453 (L): H 7.694 7.694 7.659 0.035 RESID 454 (E): HA 4.099 4.099 4.755 -0.656 RESID 454 (E): H 6.954 6.954 8.445 -1.491 RESID 455 (S): HA 5.560 5.560 5.480 0.080 RESID 455 (S): H 8.219 8.219 9.045 -0.826 RESID 456 (T): HA 4.487 4.487 4.596 -0.109 RESID 456 (T): H 8.948 8.948 8.727 0.221 RESID 457 (W): HA 4.928 4.928 5.285 -0.357 RESID 457 (W): H 8.111 8.111 8.525 -0.414 RESID 458 (E): HA 4.090 4.090 4.566 -0.476 RESID 458 (E): H 8.038 8.038 7.685 0.353 RESID 459 (K): HA 2.364 2.364 3.845 -1.481 RESID 459 (K): H 8.133 8.133 8.512 -0.379 RESID 460 (P): HA 3.701 3.701 4.291 -0.590 RESID 461 (Q): HA 3.550 3.550 4.134 -0.584 RESID 461 (Q): H 8.358 8.358 8.501 -0.143 RESID 462 (E): HA 3.932 3.932 4.150 -0.218 RESID 462 (E): H 8.918 8.918 8.481 0.437 RESID 463 (L): HA 4.204 4.204 4.692 -0.488 RESID 463 (L): H 7.361 7.361 7.872 -0.511 N HA C CA CB H RESID 433 (S): ----- -0.591 ----- ----- ----- 0.570 RESID 434 (E): ----- -0.398 ----- ----- ----- -0.307 RESID 435 (W): ----- 0.283 ----- ----- ----- 0.510 RESID 436 (T): ----- -0.012 ----- ----- ----- 0.713 RESID 437 (E): ----- 0.237 ----- ----- ----- -0.240 RESID 438 (Y): ----- -0.236 ----- ----- ----- 1.011 RESID 439 (K): ----- -2.159 ----- ----- ----- -0.746 RESID 440 (T): ----- -0.253 ----- ----- ----- 0.302 RESID 441 (A): ----- -0.234 ----- ----- ----- 0.163 RESID 442 (D): ----- -0.079 ----- ----- ----- -0.459 RESID 443 (G): ----- ----- ----- ----- ----- -0.284 RESID 444 (K): ----- -0.508 ----- ----- ----- -0.255 RESID 445 (T): ----- 0.297 ----- ----- ----- -0.636 RESID 446 (L): ----- 0.383 ----- ----- ----- 0.306 RESID 447 (Y): ----- -0.416 ----- ----- ----- 0.137 RESID 448 (Y): ----- 0.384 ----- ----- ----- 0.930 RESID 449 (N): ----- -0.720 ----- ----- ----- 0.184 RESID 450 (N): ----- -0.416 ----- ----- ----- -0.231 RESID 451 (R): ----- 0.210 ----- ----- ----- 0.365 RESID 452 (T): ----- -0.517 ----- ----- ----- -0.339 RESID 453 (L): ----- -0.576 ----- ----- ----- 0.035 RESID 454 (E): ----- -0.656 ----- ----- ----- -1.491 RESID 455 (S): ----- 0.080 ----- ----- ----- -0.826 RESID 456 (T): ----- -0.109 ----- ----- ----- 0.221 RESID 457 (W): ----- -0.357 ----- ----- ----- -0.414 RESID 458 (E): ----- -0.476 ----- ----- ----- 0.353 RESID 459 (K): ----- -1.481 ----- ----- ----- -0.379 RESID 460 (P): ----- -0.590 ----- ----- ----- ----- RESID 461 (Q): ----- -0.584 ----- ----- ----- -0.143 RESID 462 (E): ----- -0.218 ----- ----- ----- 0.437 RESID 463 (L): ----- -0.488 ----- ----- ----- -0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 33 Average Difference: 0.317 +/- 0.524 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: 0.539 ppm Count: 31 Average Difference: 0.045 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.128 -0.239 RESID 432 (V): H 8.041 8.041 7.995 0.046 RESID 433 (S): HA 4.294 4.294 4.703 -0.409 RESID 433 (S): H 8.237 8.237 7.936 0.301 RESID 434 (E): HA 3.999 3.999 4.124 -0.125 RESID 434 (E): H 8.645 8.645 8.791 -0.146 RESID 435 (W): HA 5.143 5.143 4.727 0.416 RESID 435 (W): H 8.052 8.052 7.658 0.394 RESID 436 (T): HA 4.433 4.433 4.426 0.007 RESID 436 (T): H 9.550 9.550 8.655 0.895 RESID 437 (E): HA 4.413 4.413 4.209 0.204 RESID 437 (E): H 8.543 8.543 8.808 -0.265 RESID 438 (Y): HA 4.398 4.398 4.620 -0.222 RESID 438 (Y): H 9.039 9.039 8.187 0.852 RESID 439 (K): HA 3.570 3.570 5.626 -2.056 RESID 439 (K): H 7.691 7.691 8.305 -0.614 RESID 440 (T): HA 4.423 4.423 4.683 -0.260 RESID 440 (T): H 8.572 8.572 8.242 0.330 RESID 441 (A): HA 3.920 3.920 4.163 -0.243 RESID 441 (A): H 8.848 8.848 8.679 0.169 RESID 442 (D): HA 4.415 4.415 4.521 -0.106 RESID 442 (D): H 7.825 7.825 8.231 -0.406 RESID 443 (G): H 7.713 7.713 8.151 -0.438 RESID 444 (K): HA 4.207 4.207 4.691 -0.484 RESID 444 (K): H 7.533 7.533 7.790 -0.257 RESID 445 (T): HA 4.779 4.779 4.447 0.332 RESID 445 (T): H 8.298 8.298 8.914 -0.616 RESID 446 (L): HA 3.968 3.968 3.648 0.320 RESID 446 (L): H 8.727 8.727 8.272 0.455 RESID 447 (Y): HA 4.857 4.857 5.402 -0.545 RESID 447 (Y): H 8.472 8.472 8.470 0.002 RESID 448 (Y): HA 5.106 5.106 4.747 0.359 RESID 448 (Y): H 9.148 9.148 8.252 0.896 RESID 449 (N): HA 4.024 4.024 4.766 -0.742 RESID 449 (N): H 8.066 8.066 7.824 0.242 RESID 450 (N): HA 4.013 4.013 4.399 -0.386 RESID 450 (N): H 8.379 8.379 8.642 -0.263 RESID 451 (R): HA 4.081 4.081 3.905 0.176 RESID 451 (R): H 8.357 8.357 8.177 0.180 RESID 452 (T): HA 3.782 3.782 4.352 -0.570 RESID 452 (T): H 7.803 7.803 8.178 -0.375 RESID 453 (L): HA 3.567 3.567 4.099 -0.532 RESID 453 (L): H 7.694 7.694 7.644 0.050 RESID 454 (E): HA 4.099 4.099 4.733 -0.634 RESID 454 (E): H 6.954 6.954 8.330 -1.376 RESID 455 (S): HA 5.560 5.560 5.358 0.202 RESID 455 (S): H 8.219 8.219 8.962 -0.743 RESID 456 (T): HA 4.487 4.487 4.572 -0.085 RESID 456 (T): H 8.948 8.948 8.783 0.165 RESID 457 (W): HA 4.928 4.928 5.267 -0.339 RESID 457 (W): H 8.111 8.111 8.826 -0.715 RESID 458 (E): HA 4.090 4.090 4.582 -0.492 RESID 458 (E): H 8.038 8.038 7.799 0.239 RESID 459 (K): HA 2.364 2.364 3.762 -1.398 RESID 459 (K): H 8.133 8.133 8.422 -0.289 RESID 460 (P): HA 3.701 3.701 4.191 -0.490 RESID 461 (Q): HA 3.550 3.550 4.028 -0.478 RESID 461 (Q): H 8.358 8.358 8.450 -0.092 RESID 462 (E): HA 3.932 3.932 4.325 -0.393 RESID 462 (E): H 8.918 8.918 8.097 0.821 RESID 463 (L): HA 4.204 4.204 4.642 -0.438 RESID 463 (L): H 7.361 7.361 7.155 0.206 N HA C CA CB H RESID 433 (S): ----- -0.409 ----- ----- ----- 0.301 RESID 434 (E): ----- -0.125 ----- ----- ----- -0.146 RESID 435 (W): ----- 0.416 ----- ----- ----- 0.394 RESID 436 (T): ----- 0.007 ----- ----- ----- 0.895 RESID 437 (E): ----- 0.204 ----- ----- ----- -0.265 RESID 438 (Y): ----- -0.222 ----- ----- ----- 0.852 RESID 439 (K): ----- -2.056 ----- ----- ----- -0.614 RESID 440 (T): ----- -0.260 ----- ----- ----- 0.330 RESID 441 (A): ----- -0.243 ----- ----- ----- 0.169 RESID 442 (D): ----- -0.106 ----- ----- ----- -0.406 RESID 443 (G): ----- ----- ----- ----- ----- -0.438 RESID 444 (K): ----- -0.484 ----- ----- ----- -0.257 RESID 445 (T): ----- 0.332 ----- ----- ----- -0.616 RESID 446 (L): ----- 0.320 ----- ----- ----- 0.455 RESID 447 (Y): ----- -0.545 ----- ----- ----- 0.002 RESID 448 (Y): ----- 0.359 ----- ----- ----- 0.896 RESID 449 (N): ----- -0.742 ----- ----- ----- 0.242 RESID 450 (N): ----- -0.386 ----- ----- ----- -0.263 RESID 451 (R): ----- 0.176 ----- ----- ----- 0.180 RESID 452 (T): ----- -0.570 ----- ----- ----- -0.375 RESID 453 (L): ----- -0.532 ----- ----- ----- 0.050 RESID 454 (E): ----- -0.634 ----- ----- ----- -1.376 RESID 455 (S): ----- 0.202 ----- ----- ----- -0.743 RESID 456 (T): ----- -0.085 ----- ----- ----- 0.165 RESID 457 (W): ----- -0.339 ----- ----- ----- -0.715 RESID 458 (E): ----- -0.492 ----- ----- ----- 0.239 RESID 459 (K): ----- -1.398 ----- ----- ----- -0.289 RESID 460 (P): ----- -0.490 ----- ----- ----- ----- RESID 461 (Q): ----- -0.478 ----- ----- ----- -0.092 RESID 462 (E): ----- -0.393 ----- ----- ----- 0.821 RESID 463 (L): ----- -0.438 ----- ----- ----- 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 33 Average Difference: 0.284 +/- 0.507 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: 0.519 ppm Count: 31 Average Difference: 0.011 +/- 0.527 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.225 -0.336 RESID 432 (V): H 8.041 8.041 8.289 -0.248 RESID 433 (S): HA 4.294 4.294 4.554 -0.260 RESID 433 (S): H 8.237 8.237 8.140 0.097 RESID 434 (E): HA 3.999 3.999 3.990 0.009 RESID 434 (E): H 8.645 8.645 8.796 -0.151 RESID 435 (W): HA 5.143 5.143 4.673 0.470 RESID 435 (W): H 8.052 8.052 7.692 0.360 RESID 436 (T): HA 4.433 4.433 4.524 -0.091 RESID 436 (T): H 9.550 9.550 8.837 0.713 RESID 437 (E): HA 4.413 4.413 4.318 0.095 RESID 437 (E): H 8.543 8.543 8.999 -0.456 RESID 438 (Y): HA 4.398 4.398 4.644 -0.246 RESID 438 (Y): H 9.039 9.039 8.471 0.568 RESID 439 (K): HA 3.570 3.570 5.805 -2.235 RESID 439 (K): H 7.691 7.691 8.447 -0.756 RESID 440 (T): HA 4.423 4.423 4.649 -0.226 RESID 440 (T): H 8.572 8.572 8.232 0.340 RESID 441 (A): HA 3.920 3.920 4.259 -0.339 RESID 441 (A): H 8.848 8.848 8.743 0.105 RESID 442 (D): HA 4.415 4.415 4.591 -0.176 RESID 442 (D): H 7.825 7.825 7.805 0.020 RESID 443 (G): H 7.713 7.713 7.798 -0.085 RESID 444 (K): HA 4.207 4.207 4.790 -0.583 RESID 444 (K): H 7.533 7.533 7.718 -0.185 RESID 445 (T): HA 4.779 4.779 4.635 0.144 RESID 445 (T): H 8.298 8.298 8.780 -0.482 RESID 446 (L): HA 3.968 3.968 3.697 0.271 RESID 446 (L): H 8.727 8.727 8.492 0.235 RESID 447 (Y): HA 4.857 4.857 5.498 -0.641 RESID 447 (Y): H 8.472 8.472 8.238 0.234 RESID 448 (Y): HA 5.106 5.106 5.084 0.022 RESID 448 (Y): H 9.148 9.148 8.226 0.922 RESID 449 (N): HA 4.024 4.024 4.699 -0.675 RESID 449 (N): H 8.066 8.066 8.225 -0.159 RESID 450 (N): HA 4.013 4.013 4.381 -0.368 RESID 450 (N): H 8.379 8.379 8.582 -0.203 RESID 451 (R): HA 4.081 4.081 3.903 0.178 RESID 451 (R): H 8.357 8.357 8.190 0.167 RESID 452 (T): HA 3.782 3.782 4.434 -0.652 RESID 452 (T): H 7.803 7.803 8.218 -0.415 RESID 453 (L): HA 3.567 3.567 4.072 -0.505 RESID 453 (L): H 7.694 7.694 7.736 -0.042 RESID 454 (E): HA 4.099 4.099 4.643 -0.544 RESID 454 (E): H 6.954 6.954 7.903 -0.949 RESID 455 (S): HA 5.560 5.560 5.421 0.139 RESID 455 (S): H 8.219 8.219 8.974 -0.755 RESID 456 (T): HA 4.487 4.487 4.607 -0.120 RESID 456 (T): H 8.948 8.948 8.467 0.481 RESID 457 (W): HA 4.928 4.928 5.256 -0.328 RESID 457 (W): H 8.111 8.111 8.816 -0.705 RESID 458 (E): HA 4.090 4.090 4.585 -0.495 RESID 458 (E): H 8.038 8.038 8.068 -0.030 RESID 459 (K): HA 2.364 2.364 4.210 -1.846 RESID 459 (K): H 8.133 8.133 8.435 -0.302 RESID 460 (P): HA 3.701 3.701 4.321 -0.620 RESID 461 (Q): HA 3.550 3.550 4.299 -0.749 RESID 461 (Q): H 8.358 8.358 8.248 0.110 RESID 462 (E): HA 3.932 3.932 4.463 -0.531 RESID 462 (E): H 8.918 8.918 8.473 0.445 RESID 463 (L): HA 4.204 4.204 4.598 -0.394 RESID 463 (L): H 7.361 7.361 7.962 -0.601 N HA C CA CB H RESID 433 (S): ----- -0.260 ----- ----- ----- 0.097 RESID 434 (E): ----- 0.009 ----- ----- ----- -0.151 RESID 435 (W): ----- 0.470 ----- ----- ----- 0.360 RESID 436 (T): ----- -0.091 ----- ----- ----- 0.713 RESID 437 (E): ----- 0.095 ----- ----- ----- -0.456 RESID 438 (Y): ----- -0.246 ----- ----- ----- 0.568 RESID 439 (K): ----- -2.235 ----- ----- ----- -0.756 RESID 440 (T): ----- -0.226 ----- ----- ----- 0.340 RESID 441 (A): ----- -0.339 ----- ----- ----- 0.105 RESID 442 (D): ----- -0.176 ----- ----- ----- 0.020 RESID 443 (G): ----- ----- ----- ----- ----- -0.085 RESID 444 (K): ----- -0.583 ----- ----- ----- -0.185 RESID 445 (T): ----- 0.144 ----- ----- ----- -0.482 RESID 446 (L): ----- 0.271 ----- ----- ----- 0.235 RESID 447 (Y): ----- -0.641 ----- ----- ----- 0.234 RESID 448 (Y): ----- 0.022 ----- ----- ----- 0.922 RESID 449 (N): ----- -0.675 ----- ----- ----- -0.159 RESID 450 (N): ----- -0.368 ----- ----- ----- -0.203 RESID 451 (R): ----- 0.178 ----- ----- ----- 0.167 RESID 452 (T): ----- -0.652 ----- ----- ----- -0.415 RESID 453 (L): ----- -0.505 ----- ----- ----- -0.042 RESID 454 (E): ----- -0.544 ----- ----- ----- -0.949 RESID 455 (S): ----- 0.139 ----- ----- ----- -0.755 RESID 456 (T): ----- -0.120 ----- ----- ----- 0.481 RESID 457 (W): ----- -0.328 ----- ----- ----- -0.705 RESID 458 (E): ----- -0.495 ----- ----- ----- -0.030 RESID 459 (K): ----- -1.846 ----- ----- ----- -0.302 RESID 460 (P): ----- -0.620 ----- ----- ----- ----- RESID 461 (Q): ----- -0.749 ----- ----- ----- 0.110 RESID 462 (E): ----- -0.531 ----- ----- ----- 0.445 RESID 463 (L): ----- -0.394 ----- ----- ----- -0.601 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.639 ppm Count: 33 Average Difference: 0.346 +/- 0.546 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: 0.452 ppm Count: 31 Average Difference: 0.056 +/- 0.456 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.064 -0.175 RESID 432 (V): H 8.041 8.041 8.167 -0.126 RESID 433 (S): HA 4.294 4.294 4.585 -0.291 RESID 433 (S): H 8.237 8.237 7.492 0.745 RESID 434 (E): HA 3.999 3.999 4.038 -0.039 RESID 434 (E): H 8.645 8.645 8.775 -0.130 RESID 435 (W): HA 5.143 5.143 4.747 0.396 RESID 435 (W): H 8.052 8.052 7.650 0.402 RESID 436 (T): HA 4.433 4.433 4.409 0.024 RESID 436 (T): H 9.550 9.550 8.636 0.914 RESID 437 (E): HA 4.413 4.413 4.058 0.355 RESID 437 (E): H 8.543 8.543 8.821 -0.278 RESID 438 (Y): HA 4.398 4.398 4.643 -0.245 RESID 438 (Y): H 9.039 9.039 8.879 0.160 RESID 439 (K): HA 3.570 3.570 5.564 -1.994 RESID 439 (K): H 7.691 7.691 8.149 -0.458 RESID 440 (T): HA 4.423 4.423 4.669 -0.246 RESID 440 (T): H 8.572 8.572 8.236 0.336 RESID 441 (A): HA 3.920 3.920 4.149 -0.229 RESID 441 (A): H 8.848 8.848 8.710 0.138 RESID 442 (D): HA 4.415 4.415 4.560 -0.145 RESID 442 (D): H 7.825 7.825 8.252 -0.427 RESID 443 (G): H 7.713 7.713 7.867 -0.154 RESID 444 (K): HA 4.207 4.207 4.867 -0.660 RESID 444 (K): H 7.533 7.533 7.875 -0.342 RESID 445 (T): HA 4.779 4.779 4.515 0.264 RESID 445 (T): H 8.298 8.298 8.999 -0.701 RESID 446 (L): HA 3.968 3.968 3.532 0.436 RESID 446 (L): H 8.727 8.727 8.389 0.338 RESID 447 (Y): HA 4.857 4.857 5.546 -0.689 RESID 447 (Y): H 8.472 8.472 8.304 0.168 RESID 448 (Y): HA 5.106 5.106 4.816 0.290 RESID 448 (Y): H 9.148 9.148 8.235 0.913 RESID 449 (N): HA 4.024 4.024 4.777 -0.753 RESID 449 (N): H 8.066 8.066 7.736 0.330 RESID 450 (N): HA 4.013 4.013 4.443 -0.430 RESID 450 (N): H 8.379 8.379 8.602 -0.223 RESID 451 (R): HA 4.081 4.081 3.844 0.237 RESID 451 (R): H 8.357 8.357 8.059 0.298 RESID 452 (T): HA 3.782 3.782 4.316 -0.534 RESID 452 (T): H 7.803 7.803 8.225 -0.422 RESID 453 (L): HA 3.567 3.567 4.224 -0.657 RESID 453 (L): H 7.694 7.694 7.646 0.048 RESID 454 (E): HA 4.099 4.099 4.768 -0.669 RESID 454 (E): H 6.954 6.954 8.214 -1.260 RESID 455 (S): HA 5.560 5.560 5.695 -0.135 RESID 455 (S): H 8.219 8.219 9.015 -0.796 RESID 456 (T): HA 4.487 4.487 4.733 -0.246 RESID 456 (T): H 8.948 8.948 8.435 0.513 RESID 457 (W): HA 4.928 4.928 5.377 -0.449 RESID 457 (W): H 8.111 8.111 8.882 -0.771 RESID 458 (E): HA 4.090 4.090 4.524 -0.434 RESID 458 (E): H 8.038 8.038 8.128 -0.090 RESID 459 (K): HA 2.364 2.364 3.647 -1.283 RESID 459 (K): H 8.133 8.133 8.350 -0.217 RESID 460 (P): HA 3.701 3.701 4.190 -0.489 RESID 461 (Q): HA 3.550 3.550 4.259 -0.709 RESID 461 (Q): H 8.358 8.358 8.160 0.198 RESID 462 (E): HA 3.932 3.932 4.318 -0.386 RESID 462 (E): H 8.918 8.918 8.093 0.825 RESID 463 (L): HA 4.204 4.204 3.982 0.222 RESID 463 (L): H 7.361 7.361 8.691 -1.330 N HA C CA CB H RESID 433 (S): ----- -0.291 ----- ----- ----- 0.745 RESID 434 (E): ----- -0.039 ----- ----- ----- -0.130 RESID 435 (W): ----- 0.396 ----- ----- ----- 0.402 RESID 436 (T): ----- 0.024 ----- ----- ----- 0.914 RESID 437 (E): ----- 0.355 ----- ----- ----- -0.278 RESID 438 (Y): ----- -0.245 ----- ----- ----- 0.160 RESID 439 (K): ----- -1.994 ----- ----- ----- -0.458 RESID 440 (T): ----- -0.246 ----- ----- ----- 0.336 RESID 441 (A): ----- -0.229 ----- ----- ----- 0.138 RESID 442 (D): ----- -0.145 ----- ----- ----- -0.427 RESID 443 (G): ----- ----- ----- ----- ----- -0.154 RESID 444 (K): ----- -0.660 ----- ----- ----- -0.342 RESID 445 (T): ----- 0.264 ----- ----- ----- -0.701 RESID 446 (L): ----- 0.436 ----- ----- ----- 0.338 RESID 447 (Y): ----- -0.689 ----- ----- ----- 0.168 RESID 448 (Y): ----- 0.290 ----- ----- ----- 0.913 RESID 449 (N): ----- -0.753 ----- ----- ----- 0.330 RESID 450 (N): ----- -0.430 ----- ----- ----- -0.223 RESID 451 (R): ----- 0.237 ----- ----- ----- 0.298 RESID 452 (T): ----- -0.534 ----- ----- ----- -0.422 RESID 453 (L): ----- -0.657 ----- ----- ----- 0.048 RESID 454 (E): ----- -0.669 ----- ----- ----- -1.260 RESID 455 (S): ----- -0.135 ----- ----- ----- -0.796 RESID 456 (T): ----- -0.246 ----- ----- ----- 0.513 RESID 457 (W): ----- -0.449 ----- ----- ----- -0.771 RESID 458 (E): ----- -0.434 ----- ----- ----- -0.090 RESID 459 (K): ----- -1.283 ----- ----- ----- -0.217 RESID 460 (P): ----- -0.489 ----- ----- ----- ----- RESID 461 (Q): ----- -0.709 ----- ----- ----- 0.198 RESID 462 (E): ----- -0.386 ----- ----- ----- 0.825 RESID 463 (L): ----- 0.222 ----- ----- ----- -1.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 33 Average Difference: 0.288 +/- 0.510 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: 0.564 ppm Count: 31 Average Difference: 0.045 +/- 0.572 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.447 -0.558 RESID 432 (V): H 8.041 8.041 7.722 0.319 RESID 433 (S): HA 4.294 4.294 4.747 -0.453 RESID 433 (S): H 8.237 8.237 8.518 -0.281 RESID 434 (E): HA 3.999 3.999 4.038 -0.039 RESID 434 (E): H 8.645 8.645 8.821 -0.176 RESID 435 (W): HA 5.143 5.143 4.882 0.261 RESID 435 (W): H 8.052 8.052 7.442 0.610 RESID 436 (T): HA 4.433 4.433 4.371 0.062 RESID 436 (T): H 9.550 9.550 8.895 0.655 RESID 437 (E): HA 4.413 4.413 4.032 0.381 RESID 437 (E): H 8.543 8.543 8.882 -0.339 RESID 438 (Y): HA 4.398 4.398 4.623 -0.225 RESID 438 (Y): H 9.039 9.039 8.569 0.469 RESID 439 (K): HA 3.570 3.570 5.597 -2.027 RESID 439 (K): H 7.691 7.691 8.222 -0.531 RESID 440 (T): HA 4.423 4.423 4.667 -0.244 RESID 440 (T): H 8.572 8.572 8.144 0.428 RESID 441 (A): HA 3.920 3.920 4.107 -0.187 RESID 441 (A): H 8.848 8.848 8.691 0.157 RESID 442 (D): HA 4.415 4.415 4.508 -0.093 RESID 442 (D): H 7.825 7.825 7.954 -0.129 RESID 443 (G): H 7.713 7.713 7.912 -0.199 RESID 444 (K): HA 4.207 4.207 4.716 -0.509 RESID 444 (K): H 7.533 7.533 8.036 -0.503 RESID 445 (T): HA 4.779 4.779 4.497 0.282 RESID 445 (T): H 8.298 8.298 8.795 -0.497 RESID 446 (L): HA 3.968 3.968 3.538 0.430 RESID 446 (L): H 8.727 8.727 8.204 0.523 RESID 447 (Y): HA 4.857 4.857 5.390 -0.533 RESID 447 (Y): H 8.472 8.472 8.617 -0.145 RESID 448 (Y): HA 5.106 5.106 4.904 0.202 RESID 448 (Y): H 9.148 9.148 8.197 0.951 RESID 449 (N): HA 4.024 4.024 4.699 -0.675 RESID 449 (N): H 8.066 8.066 7.878 0.188 RESID 450 (N): HA 4.013 4.013 4.439 -0.426 RESID 450 (N): H 8.379 8.379 8.600 -0.221 RESID 451 (R): HA 4.081 4.081 3.973 0.108 RESID 451 (R): H 8.357 8.357 8.190 0.167 RESID 452 (T): HA 3.782 3.782 4.414 -0.632 RESID 452 (T): H 7.803 7.803 8.163 -0.360 RESID 453 (L): HA 3.567 3.567 4.078 -0.511 RESID 453 (L): H 7.694 7.694 7.716 -0.022 RESID 454 (E): HA 4.099 4.099 4.586 -0.487 RESID 454 (E): H 6.954 6.954 7.825 -0.871 RESID 455 (S): HA 5.560 5.560 5.320 0.240 RESID 455 (S): H 8.219 8.219 8.842 -0.623 RESID 456 (T): HA 4.487 4.487 4.660 -0.173 RESID 456 (T): H 8.948 8.948 8.629 0.319 RESID 457 (W): HA 4.928 4.928 5.484 -0.556 RESID 457 (W): H 8.111 8.111 9.073 -0.962 RESID 458 (E): HA 4.090 4.090 4.530 -0.440 RESID 458 (E): H 8.038 8.038 8.024 0.014 RESID 459 (K): HA 2.364 2.364 3.729 -1.365 RESID 459 (K): H 8.133 8.133 8.392 -0.259 RESID 460 (P): HA 3.701 3.701 4.282 -0.582 RESID 461 (Q): HA 3.550 3.550 4.244 -0.694 RESID 461 (Q): H 8.358 8.358 8.368 -0.010 RESID 462 (E): HA 3.932 3.932 4.268 -0.336 RESID 462 (E): H 8.918 8.918 8.124 0.794 RESID 463 (L): HA 4.204 4.204 4.264 -0.060 RESID 463 (L): H 7.361 7.361 7.400 -0.039 N HA C CA CB H RESID 433 (S): ----- -0.453 ----- ----- ----- -0.281 RESID 434 (E): ----- -0.039 ----- ----- ----- -0.176 RESID 435 (W): ----- 0.261 ----- ----- ----- 0.610 RESID 436 (T): ----- 0.062 ----- ----- ----- 0.655 RESID 437 (E): ----- 0.381 ----- ----- ----- -0.339 RESID 438 (Y): ----- -0.225 ----- ----- ----- 0.469 RESID 439 (K): ----- -2.027 ----- ----- ----- -0.531 RESID 440 (T): ----- -0.244 ----- ----- ----- 0.428 RESID 441 (A): ----- -0.187 ----- ----- ----- 0.157 RESID 442 (D): ----- -0.093 ----- ----- ----- -0.129 RESID 443 (G): ----- ----- ----- ----- ----- -0.199 RESID 444 (K): ----- -0.509 ----- ----- ----- -0.503 RESID 445 (T): ----- 0.282 ----- ----- ----- -0.497 RESID 446 (L): ----- 0.430 ----- ----- ----- 0.523 RESID 447 (Y): ----- -0.533 ----- ----- ----- -0.145 RESID 448 (Y): ----- 0.202 ----- ----- ----- 0.951 RESID 449 (N): ----- -0.675 ----- ----- ----- 0.188 RESID 450 (N): ----- -0.426 ----- ----- ----- -0.221 RESID 451 (R): ----- 0.108 ----- ----- ----- 0.167 RESID 452 (T): ----- -0.632 ----- ----- ----- -0.360 RESID 453 (L): ----- -0.511 ----- ----- ----- -0.022 RESID 454 (E): ----- -0.487 ----- ----- ----- -0.871 RESID 455 (S): ----- 0.240 ----- ----- ----- -0.623 RESID 456 (T): ----- -0.173 ----- ----- ----- 0.319 RESID 457 (W): ----- -0.556 ----- ----- ----- -0.962 RESID 458 (E): ----- -0.440 ----- ----- ----- 0.014 RESID 459 (K): ----- -1.365 ----- ----- ----- -0.259 RESID 460 (P): ----- -0.582 ----- ----- ----- ----- RESID 461 (Q): ----- -0.694 ----- ----- ----- -0.010 RESID 462 (E): ----- -0.336 ----- ----- ----- 0.794 RESID 463 (L): ----- -0.060 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 33 Average Difference: 0.290 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 31 Average Difference: 0.018 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.436 -0.547 RESID 432 (V): H 8.041 8.041 7.724 0.317 RESID 433 (S): HA 4.294 4.294 4.770 -0.476 RESID 433 (S): H 8.237 8.237 8.589 -0.352 RESID 434 (E): HA 3.999 3.999 4.272 -0.273 RESID 434 (E): H 8.645 8.645 8.568 0.077 RESID 435 (W): HA 5.143 5.143 4.890 0.253 RESID 435 (W): H 8.052 8.052 7.397 0.655 RESID 436 (T): HA 4.433 4.433 4.455 -0.022 RESID 436 (T): H 9.550 9.550 8.732 0.818 RESID 437 (E): HA 4.413 4.413 4.197 0.216 RESID 437 (E): H 8.543 8.543 8.753 -0.210 RESID 438 (Y): HA 4.398 4.398 4.617 -0.219 RESID 438 (Y): H 9.039 9.039 8.014 1.025 RESID 439 (K): HA 3.570 3.570 5.613 -2.043 RESID 439 (K): H 7.691 7.691 8.330 -0.639 RESID 440 (T): HA 4.423 4.423 4.668 -0.245 RESID 440 (T): H 8.572 8.572 8.148 0.424 RESID 441 (A): HA 3.920 3.920 4.258 -0.338 RESID 441 (A): H 8.848 8.848 8.800 0.048 RESID 442 (D): HA 4.415 4.415 4.639 -0.224 RESID 442 (D): H 7.825 7.825 8.115 -0.290 RESID 443 (G): H 7.713 7.713 7.752 -0.039 RESID 444 (K): HA 4.207 4.207 4.794 -0.587 RESID 444 (K): H 7.533 7.533 7.857 -0.324 RESID 445 (T): HA 4.779 4.779 4.470 0.309 RESID 445 (T): H 8.298 8.298 8.944 -0.646 RESID 446 (L): HA 3.968 3.968 3.559 0.409 RESID 446 (L): H 8.727 8.727 8.458 0.269 RESID 447 (Y): HA 4.857 4.857 5.313 -0.456 RESID 447 (Y): H 8.472 8.472 8.117 0.355 RESID 448 (Y): HA 5.106 5.106 4.858 0.248 RESID 448 (Y): H 9.148 9.148 8.150 0.998 RESID 449 (N): HA 4.024 4.024 4.713 -0.689 RESID 449 (N): H 8.066 8.066 7.694 0.372 RESID 450 (N): HA 4.013 4.013 4.415 -0.402 RESID 450 (N): H 8.379 8.379 8.534 -0.155 RESID 451 (R): HA 4.081 4.081 3.908 0.173 RESID 451 (R): H 8.357 8.357 8.269 0.088 RESID 452 (T): HA 3.782 3.782 4.412 -0.630 RESID 452 (T): H 7.803 7.803 8.121 -0.318 RESID 453 (L): HA 3.567 3.567 4.112 -0.545 RESID 453 (L): H 7.694 7.694 7.610 0.084 RESID 454 (E): HA 4.099 4.099 4.609 -0.510 RESID 454 (E): H 6.954 6.954 7.755 -0.801 RESID 455 (S): HA 5.560 5.560 5.613 -0.053 RESID 455 (S): H 8.219 8.219 8.878 -0.659 RESID 456 (T): HA 4.487 4.487 4.684 -0.197 RESID 456 (T): H 8.948 8.948 8.646 0.302 RESID 457 (W): HA 4.928 4.928 5.318 -0.390 RESID 457 (W): H 8.111 8.111 8.927 -0.816 RESID 458 (E): HA 4.090 4.090 4.461 -0.371 RESID 458 (E): H 8.038 8.038 7.772 0.266 RESID 459 (K): HA 2.364 2.364 3.715 -1.351 RESID 459 (K): H 8.133 8.133 8.431 -0.298 RESID 460 (P): HA 3.701 3.701 4.382 -0.681 RESID 461 (Q): HA 3.550 3.550 4.280 -0.730 RESID 461 (Q): H 8.358 8.358 8.307 0.051 RESID 462 (E): HA 3.932 3.932 4.377 -0.445 RESID 462 (E): H 8.918 8.918 8.677 0.241 RESID 463 (L): HA 4.204 4.204 4.543 -0.339 RESID 463 (L): H 7.361 7.361 7.181 0.180 N HA C CA CB H RESID 433 (S): ----- -0.476 ----- ----- ----- -0.352 RESID 434 (E): ----- -0.273 ----- ----- ----- 0.077 RESID 435 (W): ----- 0.253 ----- ----- ----- 0.655 RESID 436 (T): ----- -0.022 ----- ----- ----- 0.818 RESID 437 (E): ----- 0.216 ----- ----- ----- -0.210 RESID 438 (Y): ----- -0.219 ----- ----- ----- 1.025 RESID 439 (K): ----- -2.043 ----- ----- ----- -0.639 RESID 440 (T): ----- -0.245 ----- ----- ----- 0.424 RESID 441 (A): ----- -0.338 ----- ----- ----- 0.048 RESID 442 (D): ----- -0.224 ----- ----- ----- -0.290 RESID 443 (G): ----- ----- ----- ----- ----- -0.039 RESID 444 (K): ----- -0.587 ----- ----- ----- -0.324 RESID 445 (T): ----- 0.309 ----- ----- ----- -0.646 RESID 446 (L): ----- 0.409 ----- ----- ----- 0.269 RESID 447 (Y): ----- -0.456 ----- ----- ----- 0.355 RESID 448 (Y): ----- 0.248 ----- ----- ----- 0.998 RESID 449 (N): ----- -0.689 ----- ----- ----- 0.372 RESID 450 (N): ----- -0.402 ----- ----- ----- -0.155 RESID 451 (R): ----- 0.173 ----- ----- ----- 0.088 RESID 452 (T): ----- -0.630 ----- ----- ----- -0.318 RESID 453 (L): ----- -0.545 ----- ----- ----- 0.084 RESID 454 (E): ----- -0.510 ----- ----- ----- -0.801 RESID 455 (S): ----- -0.053 ----- ----- ----- -0.659 RESID 456 (T): ----- -0.197 ----- ----- ----- 0.302 RESID 457 (W): ----- -0.390 ----- ----- ----- -0.816 RESID 458 (E): ----- -0.371 ----- ----- ----- 0.266 RESID 459 (K): ----- -1.351 ----- ----- ----- -0.298 RESID 460 (P): ----- -0.681 ----- ----- ----- ----- RESID 461 (Q): ----- -0.730 ----- ----- ----- 0.051 RESID 462 (E): ----- -0.445 ----- ----- ----- 0.241 RESID 463 (L): ----- -0.339 ----- ----- ----- 0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 33 Average Difference: 0.332 +/- 0.490 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: 0.481 ppm Count: 31 Average Difference: -0.033 +/- 0.488 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.232 -0.343 RESID 432 (V): H 8.041 8.041 8.302 -0.261 RESID 433 (S): HA 4.294 4.294 4.354 -0.060 RESID 433 (S): H 8.237 8.237 8.505 -0.268 RESID 434 (E): HA 3.999 3.999 4.026 -0.027 RESID 434 (E): H 8.645 8.645 8.687 -0.042 RESID 435 (W): HA 5.143 5.143 4.741 0.402 RESID 435 (W): H 8.052 8.052 7.580 0.472 RESID 436 (T): HA 4.433 4.433 4.481 -0.048 RESID 436 (T): H 9.550 9.550 8.563 0.987 RESID 437 (E): HA 4.413 4.413 4.232 0.181 RESID 437 (E): H 8.543 8.543 8.870 -0.327 RESID 438 (Y): HA 4.398 4.398 4.596 -0.198 RESID 438 (Y): H 9.039 9.039 8.508 0.531 RESID 439 (K): HA 3.570 3.570 5.529 -1.959 RESID 439 (K): H 7.691 7.691 8.295 -0.604 RESID 440 (T): HA 4.423 4.423 4.701 -0.278 RESID 440 (T): H 8.572 8.572 8.224 0.348 RESID 441 (A): HA 3.920 3.920 4.139 -0.219 RESID 441 (A): H 8.848 8.848 8.438 0.410 RESID 442 (D): HA 4.415 4.415 4.483 -0.068 RESID 442 (D): H 7.825 7.825 7.789 0.036 RESID 443 (G): H 7.713 7.713 7.953 -0.240 RESID 444 (K): HA 4.207 4.207 4.777 -0.570 RESID 444 (K): H 7.533 7.533 7.856 -0.323 RESID 445 (T): HA 4.779 4.779 4.422 0.357 RESID 445 (T): H 8.298 8.298 8.869 -0.571 RESID 446 (L): HA 3.968 3.968 3.579 0.389 RESID 446 (L): H 8.727 8.727 8.133 0.594 RESID 447 (Y): HA 4.857 4.857 5.520 -0.663 RESID 447 (Y): H 8.472 8.472 8.563 -0.091 RESID 448 (Y): HA 5.106 5.106 4.821 0.285 RESID 448 (Y): H 9.148 9.148 8.254 0.894 RESID 449 (N): HA 4.024 4.024 4.714 -0.690 RESID 449 (N): H 8.066 8.066 7.807 0.259 RESID 450 (N): HA 4.013 4.013 4.366 -0.353 RESID 450 (N): H 8.379 8.379 8.603 -0.224 RESID 451 (R): HA 4.081 4.081 3.949 0.132 RESID 451 (R): H 8.357 8.357 8.128 0.229 RESID 452 (T): HA 3.782 3.782 4.415 -0.633 RESID 452 (T): H 7.803 7.803 8.135 -0.332 RESID 453 (L): HA 3.567 3.567 4.035 -0.468 RESID 453 (L): H 7.694 7.694 7.738 -0.044 RESID 454 (E): HA 4.099 4.099 4.586 -0.487 RESID 454 (E): H 6.954 6.954 7.755 -0.801 RESID 455 (S): HA 5.560 5.560 5.298 0.262 RESID 455 (S): H 8.219 8.219 8.924 -0.705 RESID 456 (T): HA 4.487 4.487 4.605 -0.118 RESID 456 (T): H 8.948 8.948 8.815 0.133 RESID 457 (W): HA 4.928 4.928 5.380 -0.452 RESID 457 (W): H 8.111 8.111 8.869 -0.758 RESID 458 (E): HA 4.090 4.090 4.683 -0.593 RESID 458 (E): H 8.038 8.038 7.806 0.232 RESID 459 (K): HA 2.364 2.364 4.056 -1.692 RESID 459 (K): H 8.133 8.133 8.527 -0.394 RESID 460 (P): HA 3.701 3.701 4.272 -0.571 RESID 461 (Q): HA 3.550 3.550 4.155 -0.605 RESID 461 (Q): H 8.358 8.358 8.398 -0.040 RESID 462 (E): HA 3.932 3.932 4.160 -0.228 RESID 462 (E): H 8.918 8.918 8.114 0.804 RESID 463 (L): HA 4.204 4.204 4.260 -0.056 RESID 463 (L): H 7.361 7.361 7.422 -0.061 N HA C CA CB H RESID 433 (S): ----- -0.060 ----- ----- ----- -0.268 RESID 434 (E): ----- -0.027 ----- ----- ----- -0.042 RESID 435 (W): ----- 0.402 ----- ----- ----- 0.472 RESID 436 (T): ----- -0.048 ----- ----- ----- 0.987 RESID 437 (E): ----- 0.181 ----- ----- ----- -0.327 RESID 438 (Y): ----- -0.198 ----- ----- ----- 0.531 RESID 439 (K): ----- -1.959 ----- ----- ----- -0.604 RESID 440 (T): ----- -0.278 ----- ----- ----- 0.348 RESID 441 (A): ----- -0.219 ----- ----- ----- 0.410 RESID 442 (D): ----- -0.068 ----- ----- ----- 0.036 RESID 443 (G): ----- ----- ----- ----- ----- -0.240 RESID 444 (K): ----- -0.570 ----- ----- ----- -0.323 RESID 445 (T): ----- 0.357 ----- ----- ----- -0.571 RESID 446 (L): ----- 0.389 ----- ----- ----- 0.594 RESID 447 (Y): ----- -0.663 ----- ----- ----- -0.091 RESID 448 (Y): ----- 0.285 ----- ----- ----- 0.894 RESID 449 (N): ----- -0.690 ----- ----- ----- 0.259 RESID 450 (N): ----- -0.353 ----- ----- ----- -0.224 RESID 451 (R): ----- 0.132 ----- ----- ----- 0.229 RESID 452 (T): ----- -0.633 ----- ----- ----- -0.332 RESID 453 (L): ----- -0.468 ----- ----- ----- -0.044 RESID 454 (E): ----- -0.487 ----- ----- ----- -0.801 RESID 455 (S): ----- 0.262 ----- ----- ----- -0.705 RESID 456 (T): ----- -0.118 ----- ----- ----- 0.133 RESID 457 (W): ----- -0.452 ----- ----- ----- -0.758 RESID 458 (E): ----- -0.593 ----- ----- ----- 0.232 RESID 459 (K): ----- -1.692 ----- ----- ----- -0.394 RESID 460 (P): ----- -0.571 ----- ----- ----- ----- RESID 461 (Q): ----- -0.605 ----- ----- ----- -0.040 RESID 462 (E): ----- -0.228 ----- ----- ----- 0.804 RESID 463 (L): ----- -0.056 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 33 Average Difference: 0.276 +/- 0.527 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: 0.472 ppm Count: 31 Average Difference: 0.005 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 3.558 0.331 RESID 432 (V): H 8.041 8.041 8.116 -0.075 RESID 433 (S): HA 4.294 4.294 4.486 -0.192 RESID 433 (S): H 8.237 8.237 8.083 0.154 RESID 434 (E): HA 3.999 3.999 4.211 -0.212 RESID 434 (E): H 8.645 8.645 7.658 0.987 RESID 435 (W): HA 5.143 5.143 4.962 0.181 RESID 435 (W): H 8.052 8.052 7.633 0.419 RESID 436 (T): HA 4.433 4.433 4.494 -0.061 RESID 436 (T): H 9.550 9.550 9.098 0.452 RESID 437 (E): HA 4.413 4.413 4.751 -0.338 RESID 437 (E): H 8.543 8.543 9.083 -0.540 RESID 438 (Y): HA 4.398 4.398 4.655 -0.257 RESID 438 (Y): H 9.039 9.039 8.934 0.105 RESID 439 (K): HA 3.570 3.570 4.764 -1.194 RESID 439 (K): H 7.691 7.691 8.057 -0.366 RESID 440 (T): HA 4.423 4.423 4.653 -0.230 RESID 440 (T): H 8.572 8.572 8.229 0.343 RESID 441 (A): HA 3.920 3.920 4.172 -0.252 RESID 441 (A): H 8.848 8.848 8.771 0.077 RESID 442 (D): HA 4.415 4.415 4.613 -0.198 RESID 442 (D): H 7.825 7.825 8.184 -0.359 RESID 443 (G): H 7.713 7.713 7.715 -0.002 RESID 444 (K): HA 4.207 4.207 4.781 -0.574 RESID 444 (K): H 7.533 7.533 7.770 -0.237 RESID 445 (T): HA 4.779 4.779 4.297 0.482 RESID 445 (T): H 8.298 8.298 8.721 -0.423 RESID 446 (L): HA 3.968 3.968 3.604 0.364 RESID 446 (L): H 8.727 8.727 8.283 0.444 RESID 447 (Y): HA 4.857 4.857 5.613 -0.756 RESID 447 (Y): H 8.472 8.472 8.262 0.210 RESID 448 (Y): HA 5.106 5.106 4.766 0.340 RESID 448 (Y): H 9.148 9.148 8.305 0.843 RESID 449 (N): HA 4.024 4.024 4.916 -0.892 RESID 449 (N): H 8.066 8.066 7.723 0.343 RESID 450 (N): HA 4.013 4.013 4.373 -0.360 RESID 450 (N): H 8.379 8.379 8.533 -0.154 RESID 451 (R): HA 4.081 4.081 3.880 0.201 RESID 451 (R): H 8.357 8.357 8.016 0.341 RESID 452 (T): HA 3.782 3.782 4.350 -0.568 RESID 452 (T): H 7.803 7.803 8.160 -0.357 RESID 453 (L): HA 3.567 3.567 4.134 -0.567 RESID 453 (L): H 7.694 7.694 7.640 0.054 RESID 454 (E): HA 4.099 4.099 4.558 -0.459 RESID 454 (E): H 6.954 6.954 7.875 -0.921 RESID 455 (S): HA 5.560 5.560 5.398 0.162 RESID 455 (S): H 8.219 8.219 8.571 -0.352 RESID 456 (T): HA 4.487 4.487 4.703 -0.216 RESID 456 (T): H 8.948 8.948 8.757 0.191 RESID 457 (W): HA 4.928 4.928 5.195 -0.267 RESID 457 (W): H 8.111 8.111 8.658 -0.547 RESID 458 (E): HA 4.090 4.090 4.560 -0.470 RESID 458 (E): H 8.038 8.038 7.859 0.179 RESID 459 (K): HA 2.364 2.364 4.389 -2.025 RESID 459 (K): H 8.133 8.133 8.435 -0.302 RESID 460 (P): HA 3.701 3.701 4.295 -0.594 RESID 461 (Q): HA 3.550 3.550 4.313 -0.763 RESID 461 (Q): H 8.358 8.358 8.449 -0.091 RESID 462 (E): HA 3.932 3.932 4.162 -0.230 RESID 462 (E): H 8.918 8.918 8.409 0.509 RESID 463 (L): HA 4.204 4.204 4.582 -0.378 RESID 463 (L): H 7.361 7.361 7.475 -0.114 N HA C CA CB H RESID 433 (S): ----- -0.192 ----- ----- ----- 0.154 RESID 434 (E): ----- -0.212 ----- ----- ----- 0.987 RESID 435 (W): ----- 0.181 ----- ----- ----- 0.419 RESID 436 (T): ----- -0.061 ----- ----- ----- 0.452 RESID 437 (E): ----- -0.338 ----- ----- ----- -0.540 RESID 438 (Y): ----- -0.257 ----- ----- ----- 0.105 RESID 439 (K): ----- -1.194 ----- ----- ----- -0.366 RESID 440 (T): ----- -0.230 ----- ----- ----- 0.343 RESID 441 (A): ----- -0.252 ----- ----- ----- 0.077 RESID 442 (D): ----- -0.198 ----- ----- ----- -0.359 RESID 443 (G): ----- ----- ----- ----- ----- -0.002 RESID 444 (K): ----- -0.574 ----- ----- ----- -0.237 RESID 445 (T): ----- 0.482 ----- ----- ----- -0.423 RESID 446 (L): ----- 0.364 ----- ----- ----- 0.444 RESID 447 (Y): ----- -0.756 ----- ----- ----- 0.210 RESID 448 (Y): ----- 0.340 ----- ----- ----- 0.843 RESID 449 (N): ----- -0.892 ----- ----- ----- 0.343 RESID 450 (N): ----- -0.360 ----- ----- ----- -0.154 RESID 451 (R): ----- 0.201 ----- ----- ----- 0.341 RESID 452 (T): ----- -0.568 ----- ----- ----- -0.357 RESID 453 (L): ----- -0.567 ----- ----- ----- 0.054 RESID 454 (E): ----- -0.459 ----- ----- ----- -0.921 RESID 455 (S): ----- 0.162 ----- ----- ----- -0.352 RESID 456 (T): ----- -0.216 ----- ----- ----- 0.191 RESID 457 (W): ----- -0.267 ----- ----- ----- -0.547 RESID 458 (E): ----- -0.470 ----- ----- ----- 0.179 RESID 459 (K): ----- -2.025 ----- ----- ----- -0.302 RESID 460 (P): ----- -0.594 ----- ----- ----- ----- RESID 461 (Q): ----- -0.763 ----- ----- ----- -0.091 RESID 462 (E): ----- -0.230 ----- ----- ----- 0.509 RESID 463 (L): ----- -0.378 ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 33 Average Difference: 0.297 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 31 Average Difference: -0.026 +/- 0.422 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.430 -0.541 RESID 432 (V): H 8.041 8.041 8.332 -0.291 RESID 433 (S): HA 4.294 4.294 4.734 -0.440 RESID 433 (S): H 8.237 8.237 8.468 -0.231 RESID 434 (E): HA 3.999 3.999 4.040 -0.041 RESID 434 (E): H 8.645 8.645 8.895 -0.250 RESID 435 (W): HA 5.143 5.143 4.736 0.407 RESID 435 (W): H 8.052 8.052 7.603 0.449 RESID 436 (T): HA 4.433 4.433 4.415 0.018 RESID 436 (T): H 9.550 9.550 8.498 1.052 RESID 437 (E): HA 4.413 4.413 4.112 0.301 RESID 437 (E): H 8.543 8.543 8.672 -0.129 RESID 438 (Y): HA 4.398 4.398 4.633 -0.235 RESID 438 (Y): H 9.039 9.039 7.987 1.052 RESID 439 (K): HA 3.570 3.570 5.629 -2.059 RESID 439 (K): H 7.691 7.691 8.488 -0.797 RESID 440 (T): HA 4.423 4.423 4.702 -0.279 RESID 440 (T): H 8.572 8.572 8.295 0.277 RESID 441 (A): HA 3.920 3.920 4.189 -0.269 RESID 441 (A): H 8.848 8.848 8.633 0.215 RESID 442 (D): HA 4.415 4.415 4.524 -0.109 RESID 442 (D): H 7.825 7.825 7.973 -0.148 RESID 443 (G): H 7.713 7.713 7.844 -0.131 RESID 444 (K): HA 4.207 4.207 4.874 -0.667 RESID 444 (K): H 7.533 7.533 7.792 -0.259 RESID 445 (T): HA 4.779 4.779 4.702 0.077 RESID 445 (T): H 8.298 8.298 9.035 -0.737 RESID 446 (L): HA 3.968 3.968 3.496 0.472 RESID 446 (L): H 8.727 8.727 8.547 0.180 RESID 447 (Y): HA 4.857 4.857 5.340 -0.483 RESID 447 (Y): H 8.472 8.472 8.497 -0.025 RESID 448 (Y): HA 5.106 5.106 4.763 0.343 RESID 448 (Y): H 9.148 9.148 8.100 1.048 RESID 449 (N): HA 4.024 4.024 4.738 -0.714 RESID 449 (N): H 8.066 8.066 7.809 0.257 RESID 450 (N): HA 4.013 4.013 4.467 -0.454 RESID 450 (N): H 8.379 8.379 8.583 -0.204 RESID 451 (R): HA 4.081 4.081 3.944 0.137 RESID 451 (R): H 8.357 8.357 8.167 0.190 RESID 452 (T): HA 3.782 3.782 4.415 -0.633 RESID 452 (T): H 7.803 7.803 8.145 -0.342 RESID 453 (L): HA 3.567 3.567 4.140 -0.573 RESID 453 (L): H 7.694 7.694 7.698 -0.004 RESID 454 (E): HA 4.099 4.099 4.642 -0.543 RESID 454 (E): H 6.954 6.954 7.770 -0.816 RESID 455 (S): HA 5.560 5.560 5.466 0.094 RESID 455 (S): H 8.219 8.219 8.944 -0.725 RESID 456 (T): HA 4.487 4.487 4.793 -0.306 RESID 456 (T): H 8.948 8.948 8.583 0.365 RESID 457 (W): HA 4.928 4.928 5.362 -0.434 RESID 457 (W): H 8.111 8.111 9.015 -0.904 RESID 458 (E): HA 4.090 4.090 4.567 -0.477 RESID 458 (E): H 8.038 8.038 7.802 0.236 RESID 459 (K): HA 2.364 2.364 3.642 -1.278 RESID 459 (K): H 8.133 8.133 8.452 -0.319 RESID 460 (P): HA 3.701 3.701 4.329 -0.628 RESID 461 (Q): HA 3.550 3.550 4.024 -0.474 RESID 461 (Q): H 8.358 8.358 8.567 -0.209 RESID 462 (E): HA 3.932 3.932 4.212 -0.280 RESID 462 (E): H 8.918 8.918 8.431 0.487 RESID 463 (L): HA 4.204 4.204 4.596 -0.392 RESID 463 (L): H 7.361 7.361 7.269 0.092 N HA C CA CB H RESID 433 (S): ----- -0.440 ----- ----- ----- -0.231 RESID 434 (E): ----- -0.041 ----- ----- ----- -0.250 RESID 435 (W): ----- 0.407 ----- ----- ----- 0.449 RESID 436 (T): ----- 0.018 ----- ----- ----- 1.052 RESID 437 (E): ----- 0.301 ----- ----- ----- -0.129 RESID 438 (Y): ----- -0.235 ----- ----- ----- 1.052 RESID 439 (K): ----- -2.059 ----- ----- ----- -0.797 RESID 440 (T): ----- -0.279 ----- ----- ----- 0.277 RESID 441 (A): ----- -0.269 ----- ----- ----- 0.215 RESID 442 (D): ----- -0.109 ----- ----- ----- -0.148 RESID 443 (G): ----- ----- ----- ----- ----- -0.131 RESID 444 (K): ----- -0.667 ----- ----- ----- -0.259 RESID 445 (T): ----- 0.077 ----- ----- ----- -0.737 RESID 446 (L): ----- 0.472 ----- ----- ----- 0.180 RESID 447 (Y): ----- -0.483 ----- ----- ----- -0.025 RESID 448 (Y): ----- 0.343 ----- ----- ----- 1.048 RESID 449 (N): ----- -0.714 ----- ----- ----- 0.257 RESID 450 (N): ----- -0.454 ----- ----- ----- -0.204 RESID 451 (R): ----- 0.137 ----- ----- ----- 0.190 RESID 452 (T): ----- -0.633 ----- ----- ----- -0.342 RESID 453 (L): ----- -0.573 ----- ----- ----- -0.004 RESID 454 (E): ----- -0.543 ----- ----- ----- -0.816 RESID 455 (S): ----- 0.094 ----- ----- ----- -0.725 RESID 456 (T): ----- -0.306 ----- ----- ----- 0.365 RESID 457 (W): ----- -0.434 ----- ----- ----- -0.904 RESID 458 (E): ----- -0.477 ----- ----- ----- 0.236 RESID 459 (K): ----- -1.278 ----- ----- ----- -0.319 RESID 460 (P): ----- -0.628 ----- ----- ----- ----- RESID 461 (Q): ----- -0.474 ----- ----- ----- -0.209 RESID 462 (E): ----- -0.280 ----- ----- ----- 0.487 RESID 463 (L): ----- -0.392 ----- ----- ----- 0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.582 ppm Count: 33 Average Difference: 0.316 +/- 0.496 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: 0.509 ppm Count: 31 Average Difference: 0.020 +/- 0.517 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.317 -0.428 RESID 432 (V): H 8.041 8.041 8.144 -0.103 RESID 433 (S): HA 4.294 4.294 4.272 0.022 RESID 433 (S): H 8.237 8.237 8.781 -0.544 RESID 434 (E): HA 3.999 3.999 4.053 -0.054 RESID 434 (E): H 8.645 8.645 8.778 -0.133 RESID 435 (W): HA 5.143 5.143 4.568 0.575 RESID 435 (W): H 8.052 8.052 7.689 0.363 RESID 436 (T): HA 4.433 4.433 4.432 0.001 RESID 436 (T): H 9.550 9.550 8.653 0.897 RESID 437 (E): HA 4.413 4.413 4.196 0.217 RESID 437 (E): H 8.543 8.543 8.758 -0.215 RESID 438 (Y): HA 4.398 4.398 4.641 -0.243 RESID 438 (Y): H 9.039 9.039 8.103 0.936 RESID 439 (K): HA 3.570 3.570 5.630 -2.060 RESID 439 (K): H 7.691 7.691 8.410 -0.719 RESID 440 (T): HA 4.423 4.423 4.723 -0.300 RESID 440 (T): H 8.572 8.572 8.273 0.299 RESID 441 (A): HA 3.920 3.920 4.201 -0.281 RESID 441 (A): H 8.848 8.848 8.626 0.222 RESID 442 (D): HA 4.415 4.415 4.599 -0.184 RESID 442 (D): H 7.825 7.825 8.214 -0.389 RESID 443 (G): H 7.713 7.713 7.739 -0.026 RESID 444 (K): HA 4.207 4.207 4.829 -0.622 RESID 444 (K): H 7.533 7.533 7.768 -0.235 RESID 445 (T): HA 4.779 4.779 4.444 0.335 RESID 445 (T): H 8.298 8.298 8.887 -0.589 RESID 446 (L): HA 3.968 3.968 3.561 0.407 RESID 446 (L): H 8.727 8.727 8.458 0.269 RESID 447 (Y): HA 4.857 4.857 5.354 -0.497 RESID 447 (Y): H 8.472 8.472 7.980 0.492 RESID 448 (Y): HA 5.106 5.106 4.842 0.264 RESID 448 (Y): H 9.148 9.148 8.179 0.969 RESID 449 (N): HA 4.024 4.024 4.769 -0.745 RESID 449 (N): H 8.066 8.066 7.804 0.262 RESID 450 (N): HA 4.013 4.013 4.412 -0.399 RESID 450 (N): H 8.379 8.379 8.662 -0.283 RESID 451 (R): HA 4.081 4.081 3.973 0.108 RESID 451 (R): H 8.357 8.357 8.252 0.105 RESID 452 (T): HA 3.782 3.782 4.443 -0.661 RESID 452 (T): H 7.803 7.803 8.118 -0.315 RESID 453 (L): HA 3.567 3.567 4.034 -0.467 RESID 453 (L): H 7.694 7.694 7.654 0.040 RESID 454 (E): HA 4.099 4.099 4.612 -0.513 RESID 454 (E): H 6.954 6.954 7.774 -0.820 RESID 455 (S): HA 5.560 5.560 5.346 0.214 RESID 455 (S): H 8.219 8.219 8.954 -0.735 RESID 456 (T): HA 4.487 4.487 4.549 -0.062 RESID 456 (T): H 8.948 8.948 8.695 0.253 RESID 457 (W): HA 4.928 4.928 5.200 -0.272 RESID 457 (W): H 8.111 8.111 8.023 0.088 RESID 458 (E): HA 4.090 4.090 4.554 -0.464 RESID 458 (E): H 8.038 8.038 7.838 0.200 RESID 459 (K): HA 2.364 2.364 3.705 -1.341 RESID 459 (K): H 8.133 8.133 8.543 -0.410 RESID 460 (P): HA 3.701 3.701 4.161 -0.460 RESID 461 (Q): HA 3.550 3.550 3.944 -0.394 RESID 461 (Q): H 8.358 8.358 7.937 0.421 RESID 462 (E): HA 3.932 3.932 4.259 -0.327 RESID 462 (E): H 8.918 8.918 8.403 0.515 RESID 463 (L): HA 4.204 4.204 4.499 -0.295 RESID 463 (L): H 7.361 7.361 7.935 -0.574 N HA C CA CB H RESID 433 (S): ----- 0.022 ----- ----- ----- -0.544 RESID 434 (E): ----- -0.054 ----- ----- ----- -0.133 RESID 435 (W): ----- 0.575 ----- ----- ----- 0.363 RESID 436 (T): ----- 0.001 ----- ----- ----- 0.897 RESID 437 (E): ----- 0.217 ----- ----- ----- -0.215 RESID 438 (Y): ----- -0.243 ----- ----- ----- 0.936 RESID 439 (K): ----- -2.060 ----- ----- ----- -0.719 RESID 440 (T): ----- -0.300 ----- ----- ----- 0.299 RESID 441 (A): ----- -0.281 ----- ----- ----- 0.222 RESID 442 (D): ----- -0.184 ----- ----- ----- -0.389 RESID 443 (G): ----- ----- ----- ----- ----- -0.026 RESID 444 (K): ----- -0.622 ----- ----- ----- -0.235 RESID 445 (T): ----- 0.335 ----- ----- ----- -0.589 RESID 446 (L): ----- 0.407 ----- ----- ----- 0.269 RESID 447 (Y): ----- -0.497 ----- ----- ----- 0.492 RESID 448 (Y): ----- 0.264 ----- ----- ----- 0.969 RESID 449 (N): ----- -0.745 ----- ----- ----- 0.262 RESID 450 (N): ----- -0.399 ----- ----- ----- -0.283 RESID 451 (R): ----- 0.108 ----- ----- ----- 0.105 RESID 452 (T): ----- -0.661 ----- ----- ----- -0.315 RESID 453 (L): ----- -0.467 ----- ----- ----- 0.040 RESID 454 (E): ----- -0.513 ----- ----- ----- -0.820 RESID 455 (S): ----- 0.214 ----- ----- ----- -0.735 RESID 456 (T): ----- -0.062 ----- ----- ----- 0.253 RESID 457 (W): ----- -0.272 ----- ----- ----- 0.088 RESID 458 (E): ----- -0.464 ----- ----- ----- 0.200 RESID 459 (K): ----- -1.341 ----- ----- ----- -0.410 RESID 460 (P): ----- -0.460 ----- ----- ----- ----- RESID 461 (Q): ----- -0.394 ----- ----- ----- 0.421 RESID 462 (E): ----- -0.327 ----- ----- ----- 0.515 RESID 463 (L): ----- -0.295 ----- ----- ----- -0.574 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 33 Average Difference: 0.265 +/- 0.508 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: 0.481 ppm Count: 31 Average Difference: -0.008 +/- 0.489 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.471 -0.582 RESID 432 (V): H 8.041 8.041 7.879 0.162 RESID 433 (S): HA 4.294 4.294 4.672 -0.378 RESID 433 (S): H 8.237 8.237 8.419 -0.182 RESID 434 (E): HA 3.999 3.999 3.919 0.080 RESID 434 (E): H 8.645 8.645 8.664 -0.019 RESID 435 (W): HA 5.143 5.143 4.630 0.513 RESID 435 (W): H 8.052 8.052 7.870 0.182 RESID 436 (T): HA 4.433 4.433 4.421 0.012 RESID 436 (T): H 9.550 9.550 8.784 0.766 RESID 437 (E): HA 4.413 4.413 4.015 0.398 RESID 437 (E): H 8.543 8.543 8.910 -0.367 RESID 438 (Y): HA 4.398 4.398 4.591 -0.193 RESID 438 (Y): H 9.039 9.039 8.817 0.222 RESID 439 (K): HA 3.570 3.570 5.414 -1.844 RESID 439 (K): H 7.691 7.691 8.117 -0.426 RESID 440 (T): HA 4.423 4.423 4.730 -0.307 RESID 440 (T): H 8.572 8.572 8.224 0.348 RESID 441 (A): HA 3.920 3.920 4.168 -0.248 RESID 441 (A): H 8.848 8.848 8.617 0.231 RESID 442 (D): HA 4.415 4.415 4.639 -0.224 RESID 442 (D): H 7.825 7.825 8.081 -0.256 RESID 443 (G): H 7.713 7.713 7.814 -0.101 RESID 444 (K): HA 4.207 4.207 4.830 -0.623 RESID 444 (K): H 7.533 7.533 7.727 -0.194 RESID 445 (T): HA 4.779 4.779 4.440 0.339 RESID 445 (T): H 8.298 8.298 8.821 -0.523 RESID 446 (L): HA 3.968 3.968 3.911 0.057 RESID 446 (L): H 8.727 8.727 8.257 0.470 RESID 447 (Y): HA 4.857 4.857 5.706 -0.849 RESID 447 (Y): H 8.472 8.472 8.517 -0.045 RESID 448 (Y): HA 5.106 5.106 5.001 0.105 RESID 448 (Y): H 9.148 9.148 8.209 0.939 RESID 449 (N): HA 4.024 4.024 4.722 -0.698 RESID 449 (N): H 8.066 8.066 7.676 0.390 RESID 450 (N): HA 4.013 4.013 4.458 -0.445 RESID 450 (N): H 8.379 8.379 8.548 -0.169 RESID 451 (R): HA 4.081 4.081 3.914 0.167 RESID 451 (R): H 8.357 8.357 7.846 0.511 RESID 452 (T): HA 3.782 3.782 4.473 -0.691 RESID 452 (T): H 7.803 7.803 7.947 -0.144 RESID 453 (L): HA 3.567 3.567 3.930 -0.363 RESID 453 (L): H 7.694 7.694 7.509 0.185 RESID 454 (E): HA 4.099 4.099 4.556 -0.457 RESID 454 (E): H 6.954 6.954 7.579 -0.625 RESID 455 (S): HA 5.560 5.560 5.606 -0.046 RESID 455 (S): H 8.219 8.219 8.766 -0.547 RESID 456 (T): HA 4.487 4.487 4.806 -0.319 RESID 456 (T): H 8.948 8.948 8.047 0.901 RESID 457 (W): HA 4.928 4.928 5.432 -0.504 RESID 457 (W): H 8.111 8.111 8.775 -0.664 RESID 458 (E): HA 4.090 4.090 4.647 -0.557 RESID 458 (E): H 8.038 8.038 7.923 0.115 RESID 459 (K): HA 2.364 2.364 4.067 -1.703 RESID 459 (K): H 8.133 8.133 8.535 -0.402 RESID 460 (P): HA 3.701 3.701 4.340 -0.639 RESID 461 (Q): HA 3.550 3.550 4.061 -0.511 RESID 461 (Q): H 8.358 8.358 8.474 -0.116 RESID 462 (E): HA 3.932 3.932 4.315 -0.383 RESID 462 (E): H 8.918 8.918 7.932 0.986 RESID 463 (L): HA 4.204 4.204 4.047 0.157 RESID 463 (L): H 7.361 7.361 8.617 -1.256 N HA C CA CB H RESID 433 (S): ----- -0.378 ----- ----- ----- -0.182 RESID 434 (E): ----- 0.080 ----- ----- ----- -0.019 RESID 435 (W): ----- 0.513 ----- ----- ----- 0.182 RESID 436 (T): ----- 0.012 ----- ----- ----- 0.766 RESID 437 (E): ----- 0.398 ----- ----- ----- -0.367 RESID 438 (Y): ----- -0.193 ----- ----- ----- 0.222 RESID 439 (K): ----- -1.844 ----- ----- ----- -0.426 RESID 440 (T): ----- -0.307 ----- ----- ----- 0.348 RESID 441 (A): ----- -0.248 ----- ----- ----- 0.231 RESID 442 (D): ----- -0.224 ----- ----- ----- -0.256 RESID 443 (G): ----- ----- ----- ----- ----- -0.101 RESID 444 (K): ----- -0.623 ----- ----- ----- -0.194 RESID 445 (T): ----- 0.339 ----- ----- ----- -0.523 RESID 446 (L): ----- 0.057 ----- ----- ----- 0.470 RESID 447 (Y): ----- -0.849 ----- ----- ----- -0.045 RESID 448 (Y): ----- 0.105 ----- ----- ----- 0.939 RESID 449 (N): ----- -0.698 ----- ----- ----- 0.390 RESID 450 (N): ----- -0.445 ----- ----- ----- -0.169 RESID 451 (R): ----- 0.167 ----- ----- ----- 0.511 RESID 452 (T): ----- -0.691 ----- ----- ----- -0.144 RESID 453 (L): ----- -0.363 ----- ----- ----- 0.185 RESID 454 (E): ----- -0.457 ----- ----- ----- -0.625 RESID 455 (S): ----- -0.046 ----- ----- ----- -0.547 RESID 456 (T): ----- -0.319 ----- ----- ----- 0.901 RESID 457 (W): ----- -0.504 ----- ----- ----- -0.664 RESID 458 (E): ----- -0.557 ----- ----- ----- 0.115 RESID 459 (K): ----- -1.703 ----- ----- ----- -0.402 RESID 460 (P): ----- -0.639 ----- ----- ----- ----- RESID 461 (Q): ----- -0.511 ----- ----- ----- -0.116 RESID 462 (E): ----- -0.383 ----- ----- ----- 0.986 RESID 463 (L): ----- 0.157 ----- ----- ----- -1.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.601 ppm Count: 33 Average Difference: 0.319 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 31 Average Difference: -0.012 +/- 0.513 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.425 -0.536 RESID 432 (V): H 8.041 8.041 8.403 -0.362 RESID 433 (S): HA 4.294 4.294 4.667 -0.373 RESID 433 (S): H 8.237 8.237 7.723 0.514 RESID 434 (E): HA 3.999 3.999 4.300 -0.301 RESID 434 (E): H 8.645 8.645 8.805 -0.160 RESID 435 (W): HA 5.143 5.143 4.869 0.274 RESID 435 (W): H 8.052 8.052 7.435 0.617 RESID 436 (T): HA 4.433 4.433 4.420 0.013 RESID 436 (T): H 9.550 9.550 8.898 0.652 RESID 437 (E): HA 4.413 4.413 3.952 0.461 RESID 437 (E): H 8.543 8.543 8.895 -0.352 RESID 438 (Y): HA 4.398 4.398 4.631 -0.233 RESID 438 (Y): H 9.039 9.039 8.659 0.380 RESID 439 (K): HA 3.570 3.570 5.737 -2.167 RESID 439 (K): H 7.691 7.691 8.422 -0.731 RESID 440 (T): HA 4.423 4.423 4.623 -0.200 RESID 440 (T): H 8.572 8.572 8.188 0.384 RESID 441 (A): HA 3.920 3.920 4.220 -0.300 RESID 441 (A): H 8.848 8.848 8.739 0.109 RESID 442 (D): HA 4.415 4.415 4.535 -0.120 RESID 442 (D): H 7.825 7.825 7.802 0.023 RESID 443 (G): H 7.713 7.713 8.010 -0.297 RESID 444 (K): HA 4.207 4.207 4.856 -0.649 RESID 444 (K): H 7.533 7.533 7.743 -0.210 RESID 445 (T): HA 4.779 4.779 4.662 0.117 RESID 445 (T): H 8.298 8.298 9.058 -0.760 RESID 446 (L): HA 3.968 3.968 3.746 0.222 RESID 446 (L): H 8.727 8.727 8.372 0.355 RESID 447 (Y): HA 4.857 4.857 5.581 -0.724 RESID 447 (Y): H 8.472 8.472 8.492 -0.020 RESID 448 (Y): HA 5.106 5.106 4.755 0.351 RESID 448 (Y): H 9.148 9.148 8.239 0.909 RESID 449 (N): HA 4.024 4.024 4.724 -0.700 RESID 449 (N): H 8.066 8.066 7.777 0.289 RESID 450 (N): HA 4.013 4.013 4.370 -0.357 RESID 450 (N): H 8.379 8.379 8.576 -0.197 RESID 451 (R): HA 4.081 4.081 3.894 0.187 RESID 451 (R): H 8.357 8.357 8.212 0.145 RESID 452 (T): HA 3.782 3.782 4.436 -0.654 RESID 452 (T): H 7.803 7.803 8.165 -0.362 RESID 453 (L): HA 3.567 3.567 4.114 -0.547 RESID 453 (L): H 7.694 7.694 7.709 -0.015 RESID 454 (E): HA 4.099 4.099 4.620 -0.521 RESID 454 (E): H 6.954 6.954 7.772 -0.818 RESID 455 (S): HA 5.560 5.560 5.531 0.029 RESID 455 (S): H 8.219 8.219 8.894 -0.675 RESID 456 (T): HA 4.487 4.487 4.654 -0.167 RESID 456 (T): H 8.948 8.948 8.817 0.131 RESID 457 (W): HA 4.928 4.928 5.148 -0.220 RESID 457 (W): H 8.111 8.111 8.530 -0.419 RESID 458 (E): HA 4.090 4.090 4.566 -0.476 RESID 458 (E): H 8.038 8.038 7.551 0.487 RESID 459 (K): HA 2.364 2.364 3.764 -1.400 RESID 459 (K): H 8.133 8.133 8.519 -0.386 RESID 460 (P): HA 3.701 3.701 4.465 -0.764 RESID 461 (Q): HA 3.550 3.550 4.379 -0.829 RESID 461 (Q): H 8.358 8.358 8.184 0.174 RESID 462 (E): HA 3.932 3.932 4.265 -0.333 RESID 462 (E): H 8.918 8.918 8.805 0.113 RESID 463 (L): HA 4.204 4.204 4.748 -0.544 RESID 463 (L): H 7.361 7.361 7.593 -0.232 N HA C CA CB H RESID 433 (S): ----- -0.373 ----- ----- ----- 0.514 RESID 434 (E): ----- -0.301 ----- ----- ----- -0.160 RESID 435 (W): ----- 0.274 ----- ----- ----- 0.617 RESID 436 (T): ----- 0.013 ----- ----- ----- 0.652 RESID 437 (E): ----- 0.461 ----- ----- ----- -0.352 RESID 438 (Y): ----- -0.233 ----- ----- ----- 0.380 RESID 439 (K): ----- -2.167 ----- ----- ----- -0.731 RESID 440 (T): ----- -0.200 ----- ----- ----- 0.384 RESID 441 (A): ----- -0.300 ----- ----- ----- 0.109 RESID 442 (D): ----- -0.120 ----- ----- ----- 0.023 RESID 443 (G): ----- ----- ----- ----- ----- -0.297 RESID 444 (K): ----- -0.649 ----- ----- ----- -0.210 RESID 445 (T): ----- 0.117 ----- ----- ----- -0.760 RESID 446 (L): ----- 0.222 ----- ----- ----- 0.355 RESID 447 (Y): ----- -0.724 ----- ----- ----- -0.020 RESID 448 (Y): ----- 0.351 ----- ----- ----- 0.909 RESID 449 (N): ----- -0.700 ----- ----- ----- 0.289 RESID 450 (N): ----- -0.357 ----- ----- ----- -0.197 RESID 451 (R): ----- 0.187 ----- ----- ----- 0.145 RESID 452 (T): ----- -0.654 ----- ----- ----- -0.362 RESID 453 (L): ----- -0.547 ----- ----- ----- -0.015 RESID 454 (E): ----- -0.521 ----- ----- ----- -0.818 RESID 455 (S): ----- 0.029 ----- ----- ----- -0.675 RESID 456 (T): ----- -0.167 ----- ----- ----- 0.131 RESID 457 (W): ----- -0.220 ----- ----- ----- -0.419 RESID 458 (E): ----- -0.476 ----- ----- ----- 0.487 RESID 459 (K): ----- -1.400 ----- ----- ----- -0.386 RESID 460 (P): ----- -0.764 ----- ----- ----- ----- RESID 461 (Q): ----- -0.829 ----- ----- ----- 0.174 RESID 462 (E): ----- -0.333 ----- ----- ----- 0.113 RESID 463 (L): ----- -0.544 ----- ----- ----- -0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.619 ppm Count: 33 Average Difference: 0.340 +/- 0.525 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: 0.437 ppm Count: 31 Average Difference: 0.023 +/- 0.444 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.292 -0.403 RESID 432 (V): H 8.041 8.041 7.666 0.375 RESID 433 (S): HA 4.294 4.294 4.624 -0.330 RESID 433 (S): H 8.237 8.237 7.747 0.490 RESID 434 (E): HA 3.999 3.999 4.136 -0.137 RESID 434 (E): H 8.645 8.645 8.715 -0.070 RESID 435 (W): HA 5.143 5.143 4.702 0.441 RESID 435 (W): H 8.052 8.052 7.432 0.620 RESID 436 (T): HA 4.433 4.433 4.532 -0.099 RESID 436 (T): H 9.550 9.550 8.842 0.708 RESID 437 (E): HA 4.413 4.413 4.744 -0.331 RESID 437 (E): H 8.543 8.543 9.084 -0.541 RESID 438 (Y): HA 4.398 4.398 4.660 -0.262 RESID 438 (Y): H 9.039 9.039 8.752 0.287 RESID 439 (K): HA 3.570 3.570 5.641 -2.071 RESID 439 (K): H 7.691 7.691 8.145 -0.454 RESID 440 (T): HA 4.423 4.423 4.657 -0.234 RESID 440 (T): H 8.572 8.572 8.134 0.438 RESID 441 (A): HA 3.920 3.920 4.188 -0.268 RESID 441 (A): H 8.848 8.848 8.716 0.132 RESID 442 (D): HA 4.415 4.415 4.601 -0.186 RESID 442 (D): H 7.825 7.825 8.155 -0.330 RESID 443 (G): H 7.713 7.713 7.963 -0.250 RESID 444 (K): HA 4.207 4.207 4.720 -0.513 RESID 444 (K): H 7.533 7.533 7.846 -0.313 RESID 445 (T): HA 4.779 4.779 4.338 0.441 RESID 445 (T): H 8.298 8.298 8.953 -0.655 RESID 446 (L): HA 3.968 3.968 3.445 0.523 RESID 446 (L): H 8.727 8.727 8.309 0.418 RESID 447 (Y): HA 4.857 4.857 5.635 -0.778 RESID 447 (Y): H 8.472 8.472 7.756 0.716 RESID 448 (Y): HA 5.106 5.106 4.731 0.375 RESID 448 (Y): H 9.148 9.148 8.259 0.889 RESID 449 (N): HA 4.024 4.024 4.855 -0.831 RESID 449 (N): H 8.066 8.066 7.814 0.252 RESID 450 (N): HA 4.013 4.013 4.405 -0.392 RESID 450 (N): H 8.379 8.379 8.480 -0.101 RESID 451 (R): HA 4.081 4.081 3.948 0.133 RESID 451 (R): H 8.357 8.357 8.137 0.220 RESID 452 (T): HA 3.782 3.782 4.412 -0.630 RESID 452 (T): H 7.803 7.803 8.126 -0.323 RESID 453 (L): HA 3.567 3.567 3.995 -0.428 RESID 453 (L): H 7.694 7.694 7.689 0.005 RESID 454 (E): HA 4.099 4.099 4.582 -0.483 RESID 454 (E): H 6.954 6.954 7.779 -0.825 RESID 455 (S): HA 5.560 5.560 5.370 0.190 RESID 455 (S): H 8.219 8.219 8.949 -0.730 RESID 456 (T): HA 4.487 4.487 4.712 -0.225 RESID 456 (T): H 8.948 8.948 8.819 0.129 RESID 457 (W): HA 4.928 4.928 4.993 -0.065 RESID 457 (W): H 8.111 8.111 8.576 -0.465 RESID 458 (E): HA 4.090 4.090 4.566 -0.476 RESID 458 (E): H 8.038 8.038 7.677 0.361 RESID 459 (K): HA 2.364 2.364 4.122 -1.758 RESID 459 (K): H 8.133 8.133 8.504 -0.371 RESID 460 (P): HA 3.701 3.701 4.337 -0.636 RESID 461 (Q): HA 3.550 3.550 3.987 -0.437 RESID 461 (Q): H 8.358 8.358 8.224 0.134 RESID 462 (E): HA 3.932 3.932 4.265 -0.333 RESID 462 (E): H 8.918 8.918 7.904 1.014 RESID 463 (L): HA 4.204 4.204 4.456 -0.252 RESID 463 (L): H 7.361 7.361 7.848 -0.487 N HA C CA CB H RESID 433 (S): ----- -0.330 ----- ----- ----- 0.490 RESID 434 (E): ----- -0.137 ----- ----- ----- -0.070 RESID 435 (W): ----- 0.441 ----- ----- ----- 0.620 RESID 436 (T): ----- -0.099 ----- ----- ----- 0.708 RESID 437 (E): ----- -0.331 ----- ----- ----- -0.541 RESID 438 (Y): ----- -0.262 ----- ----- ----- 0.287 RESID 439 (K): ----- -2.071 ----- ----- ----- -0.454 RESID 440 (T): ----- -0.234 ----- ----- ----- 0.438 RESID 441 (A): ----- -0.268 ----- ----- ----- 0.132 RESID 442 (D): ----- -0.186 ----- ----- ----- -0.330 RESID 443 (G): ----- ----- ----- ----- ----- -0.250 RESID 444 (K): ----- -0.513 ----- ----- ----- -0.313 RESID 445 (T): ----- 0.441 ----- ----- ----- -0.655 RESID 446 (L): ----- 0.523 ----- ----- ----- 0.418 RESID 447 (Y): ----- -0.778 ----- ----- ----- 0.716 RESID 448 (Y): ----- 0.375 ----- ----- ----- 0.889 RESID 449 (N): ----- -0.831 ----- ----- ----- 0.252 RESID 450 (N): ----- -0.392 ----- ----- ----- -0.101 RESID 451 (R): ----- 0.133 ----- ----- ----- 0.220 RESID 452 (T): ----- -0.630 ----- ----- ----- -0.323 RESID 453 (L): ----- -0.428 ----- ----- ----- 0.005 RESID 454 (E): ----- -0.483 ----- ----- ----- -0.825 RESID 455 (S): ----- 0.190 ----- ----- ----- -0.730 RESID 456 (T): ----- -0.225 ----- ----- ----- 0.129 RESID 457 (W): ----- -0.065 ----- ----- ----- -0.465 RESID 458 (E): ----- -0.476 ----- ----- ----- 0.361 RESID 459 (K): ----- -1.758 ----- ----- ----- -0.371 RESID 460 (P): ----- -0.636 ----- ----- ----- ----- RESID 461 (Q): ----- -0.437 ----- ----- ----- 0.134 RESID 462 (E): ----- -0.333 ----- ----- ----- 1.014 RESID 463 (L): ----- -0.252 ----- ----- ----- -0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.619 ppm Count: 33 Average Difference: 0.310 +/- 0.545 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: 0.491 ppm Count: 31 Average Difference: -0.041 +/- 0.497 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.222 -0.333 RESID 432 (V): H 8.041 8.041 8.117 -0.076 RESID 433 (S): HA 4.294 4.294 4.258 0.036 RESID 433 (S): H 8.237 8.237 7.837 0.400 RESID 434 (E): HA 3.999 3.999 3.939 0.060 RESID 434 (E): H 8.645 8.645 8.617 0.028 RESID 435 (W): HA 5.143 5.143 4.575 0.568 RESID 435 (W): H 8.052 8.052 7.746 0.306 RESID 436 (T): HA 4.433 4.433 4.439 -0.006 RESID 436 (T): H 9.550 9.550 8.431 1.119 RESID 437 (E): HA 4.413 4.413 4.195 0.218 RESID 437 (E): H 8.543 8.543 8.734 -0.191 RESID 438 (Y): HA 4.398 4.398 4.643 -0.245 RESID 438 (Y): H 9.039 9.039 8.257 0.782 RESID 439 (K): HA 3.570 3.570 5.411 -1.841 RESID 439 (K): H 7.691 7.691 8.273 -0.582 RESID 440 (T): HA 4.423 4.423 4.691 -0.268 RESID 440 (T): H 8.572 8.572 8.282 0.290 RESID 441 (A): HA 3.920 3.920 4.141 -0.221 RESID 441 (A): H 8.848 8.848 8.621 0.227 RESID 442 (D): HA 4.415 4.415 4.551 -0.136 RESID 442 (D): H 7.825 7.825 7.911 -0.086 RESID 443 (G): H 7.713 7.713 7.723 -0.010 RESID 444 (K): HA 4.207 4.207 4.828 -0.621 RESID 444 (K): H 7.533 7.533 7.740 -0.207 RESID 445 (T): HA 4.779 4.779 4.427 0.352 RESID 445 (T): H 8.298 8.298 8.862 -0.564 RESID 446 (L): HA 3.968 3.968 3.973 -0.005 RESID 446 (L): H 8.727 8.727 8.259 0.468 RESID 447 (Y): HA 4.857 4.857 5.457 -0.600 RESID 447 (Y): H 8.472 8.472 8.956 -0.484 RESID 448 (Y): HA 5.106 5.106 4.790 0.316 RESID 448 (Y): H 9.148 9.148 8.198 0.950 RESID 449 (N): HA 4.024 4.024 4.755 -0.731 RESID 449 (N): H 8.066 8.066 7.833 0.233 RESID 450 (N): HA 4.013 4.013 4.486 -0.473 RESID 450 (N): H 8.379 8.379 8.677 -0.298 RESID 451 (R): HA 4.081 4.081 3.954 0.127 RESID 451 (R): H 8.357 8.357 8.215 0.142 RESID 452 (T): HA 3.782 3.782 4.456 -0.674 RESID 452 (T): H 7.803 7.803 8.135 -0.332 RESID 453 (L): HA 3.567 3.567 4.097 -0.530 RESID 453 (L): H 7.694 7.694 7.822 -0.128 RESID 454 (E): HA 4.099 4.099 4.653 -0.554 RESID 454 (E): H 6.954 6.954 7.772 -0.818 RESID 455 (S): HA 5.560 5.560 5.301 0.259 RESID 455 (S): H 8.219 8.219 8.985 -0.766 RESID 456 (T): HA 4.487 4.487 4.697 -0.210 RESID 456 (T): H 8.948 8.948 8.768 0.180 RESID 457 (W): HA 4.928 4.928 5.426 -0.498 RESID 457 (W): H 8.111 8.111 8.747 -0.636 RESID 458 (E): HA 4.090 4.090 4.566 -0.476 RESID 458 (E): H 8.038 8.038 8.097 -0.059 RESID 459 (K): HA 2.364 2.364 3.845 -1.480 RESID 459 (K): H 8.133 8.133 8.276 -0.143 RESID 460 (P): HA 3.701 3.701 4.419 -0.718 RESID 461 (Q): HA 3.550 3.550 4.161 -0.611 RESID 461 (Q): H 8.358 8.358 8.397 -0.039 RESID 462 (E): HA 3.932 3.932 4.343 -0.411 RESID 462 (E): H 8.918 8.918 7.921 0.997 RESID 463 (L): HA 4.204 4.204 4.159 0.045 RESID 463 (L): H 7.361 7.361 8.495 -1.134 N HA C CA CB H RESID 433 (S): ----- 0.036 ----- ----- ----- 0.400 RESID 434 (E): ----- 0.060 ----- ----- ----- 0.028 RESID 435 (W): ----- 0.568 ----- ----- ----- 0.306 RESID 436 (T): ----- -0.006 ----- ----- ----- 1.119 RESID 437 (E): ----- 0.218 ----- ----- ----- -0.191 RESID 438 (Y): ----- -0.245 ----- ----- ----- 0.782 RESID 439 (K): ----- -1.841 ----- ----- ----- -0.582 RESID 440 (T): ----- -0.268 ----- ----- ----- 0.290 RESID 441 (A): ----- -0.221 ----- ----- ----- 0.227 RESID 442 (D): ----- -0.136 ----- ----- ----- -0.086 RESID 443 (G): ----- ----- ----- ----- ----- -0.010 RESID 444 (K): ----- -0.621 ----- ----- ----- -0.207 RESID 445 (T): ----- 0.352 ----- ----- ----- -0.564 RESID 446 (L): ----- -0.005 ----- ----- ----- 0.468 RESID 447 (Y): ----- -0.600 ----- ----- ----- -0.484 RESID 448 (Y): ----- 0.316 ----- ----- ----- 0.950 RESID 449 (N): ----- -0.731 ----- ----- ----- 0.233 RESID 450 (N): ----- -0.473 ----- ----- ----- -0.298 RESID 451 (R): ----- 0.127 ----- ----- ----- 0.142 RESID 452 (T): ----- -0.674 ----- ----- ----- -0.332 RESID 453 (L): ----- -0.530 ----- ----- ----- -0.128 RESID 454 (E): ----- -0.554 ----- ----- ----- -0.818 RESID 455 (S): ----- 0.259 ----- ----- ----- -0.766 RESID 456 (T): ----- -0.210 ----- ----- ----- 0.180 RESID 457 (W): ----- -0.498 ----- ----- ----- -0.636 RESID 458 (E): ----- -0.476 ----- ----- ----- -0.059 RESID 459 (K): ----- -1.480 ----- ----- ----- -0.143 RESID 460 (P): ----- -0.718 ----- ----- ----- ----- RESID 461 (Q): ----- -0.611 ----- ----- ----- -0.039 RESID 462 (E): ----- -0.411 ----- ----- ----- 0.997 RESID 463 (L): ----- 0.045 ----- ----- ----- -1.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 33 Average Difference: 0.287 +/- 0.505 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: 0.528 ppm Count: 31 Average Difference: 0.014 +/- 0.537 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 3.597 0.292 RESID 432 (V): H 8.041 8.041 8.667 -0.626 RESID 433 (S): HA 4.294 4.294 4.739 -0.445 RESID 433 (S): H 8.237 8.237 7.874 0.363 RESID 434 (E): HA 3.999 3.999 3.976 0.023 RESID 434 (E): H 8.645 8.645 8.364 0.281 RESID 435 (W): HA 5.143 5.143 4.682 0.461 RESID 435 (W): H 8.052 8.052 7.780 0.272 RESID 436 (T): HA 4.433 4.433 4.566 -0.133 RESID 436 (T): H 9.550 9.550 8.732 0.818 RESID 437 (E): HA 4.413 4.413 4.715 -0.302 RESID 437 (E): H 8.543 8.543 9.006 -0.463 RESID 438 (Y): HA 4.398 4.398 4.671 -0.273 RESID 438 (Y): H 9.039 9.039 8.427 0.612 RESID 439 (K): HA 3.570 3.570 5.714 -2.144 RESID 439 (K): H 7.691 7.691 8.421 -0.730 RESID 440 (T): HA 4.423 4.423 4.675 -0.252 RESID 440 (T): H 8.572 8.572 8.238 0.334 RESID 441 (A): HA 3.920 3.920 4.150 -0.230 RESID 441 (A): H 8.848 8.848 8.695 0.153 RESID 442 (D): HA 4.415 4.415 4.486 -0.071 RESID 442 (D): H 7.825 7.825 8.276 -0.451 RESID 443 (G): H 7.713 7.713 8.059 -0.346 RESID 444 (K): HA 4.207 4.207 4.723 -0.516 RESID 444 (K): H 7.533 7.533 7.707 -0.174 RESID 445 (T): HA 4.779 4.779 4.349 0.430 RESID 445 (T): H 8.298 8.298 8.949 -0.651 RESID 446 (L): HA 3.968 3.968 3.634 0.334 RESID 446 (L): H 8.727 8.727 8.193 0.534 RESID 447 (Y): HA 4.857 4.857 5.609 -0.752 RESID 447 (Y): H 8.472 8.472 8.014 0.458 RESID 448 (Y): HA 5.106 5.106 4.805 0.301 RESID 448 (Y): H 9.148 9.148 8.313 0.835 RESID 449 (N): HA 4.024 4.024 4.657 -0.633 RESID 449 (N): H 8.066 8.066 7.753 0.313 RESID 450 (N): HA 4.013 4.013 4.432 -0.419 RESID 450 (N): H 8.379 8.379 8.609 -0.230 RESID 451 (R): HA 4.081 4.081 3.908 0.173 RESID 451 (R): H 8.357 8.357 8.222 0.135 RESID 452 (T): HA 3.782 3.782 4.456 -0.674 RESID 452 (T): H 7.803 7.803 8.175 -0.372 RESID 453 (L): HA 3.567 3.567 4.073 -0.506 RESID 453 (L): H 7.694 7.694 7.774 -0.080 RESID 454 (E): HA 4.099 4.099 4.581 -0.482 RESID 454 (E): H 6.954 6.954 7.767 -0.813 RESID 455 (S): HA 5.560 5.560 5.394 0.166 RESID 455 (S): H 8.219 8.219 8.838 -0.619 RESID 456 (T): HA 4.487 4.487 4.619 -0.132 RESID 456 (T): H 8.948 8.948 8.652 0.296 RESID 457 (W): HA 4.928 4.928 5.186 -0.258 RESID 457 (W): H 8.111 8.111 8.508 -0.397 RESID 458 (E): HA 4.090 4.090 4.561 -0.471 RESID 458 (E): H 8.038 8.038 8.216 -0.178 RESID 459 (K): HA 2.364 2.364 4.373 -2.009 RESID 459 (K): H 8.133 8.133 8.483 -0.350 RESID 460 (P): HA 3.701 3.701 4.280 -0.579 RESID 461 (Q): HA 3.550 3.550 4.269 -0.719 RESID 461 (Q): H 8.358 8.358 8.212 0.146 RESID 462 (E): HA 3.932 3.932 4.454 -0.522 RESID 462 (E): H 8.918 8.918 7.760 1.158 RESID 463 (L): HA 4.204 4.204 4.489 -0.285 RESID 463 (L): H 7.361 7.361 8.336 -0.975 N HA C CA CB H RESID 433 (S): ----- -0.445 ----- ----- ----- 0.363 RESID 434 (E): ----- 0.023 ----- ----- ----- 0.281 RESID 435 (W): ----- 0.461 ----- ----- ----- 0.272 RESID 436 (T): ----- -0.133 ----- ----- ----- 0.818 RESID 437 (E): ----- -0.302 ----- ----- ----- -0.463 RESID 438 (Y): ----- -0.273 ----- ----- ----- 0.612 RESID 439 (K): ----- -2.144 ----- ----- ----- -0.730 RESID 440 (T): ----- -0.252 ----- ----- ----- 0.334 RESID 441 (A): ----- -0.230 ----- ----- ----- 0.153 RESID 442 (D): ----- -0.071 ----- ----- ----- -0.451 RESID 443 (G): ----- ----- ----- ----- ----- -0.346 RESID 444 (K): ----- -0.516 ----- ----- ----- -0.174 RESID 445 (T): ----- 0.430 ----- ----- ----- -0.651 RESID 446 (L): ----- 0.334 ----- ----- ----- 0.534 RESID 447 (Y): ----- -0.752 ----- ----- ----- 0.458 RESID 448 (Y): ----- 0.301 ----- ----- ----- 0.835 RESID 449 (N): ----- -0.633 ----- ----- ----- 0.313 RESID 450 (N): ----- -0.419 ----- ----- ----- -0.230 RESID 451 (R): ----- 0.173 ----- ----- ----- 0.135 RESID 452 (T): ----- -0.674 ----- ----- ----- -0.372 RESID 453 (L): ----- -0.506 ----- ----- ----- -0.080 RESID 454 (E): ----- -0.482 ----- ----- ----- -0.813 RESID 455 (S): ----- 0.166 ----- ----- ----- -0.619 RESID 456 (T): ----- -0.132 ----- ----- ----- 0.296 RESID 457 (W): ----- -0.258 ----- ----- ----- -0.397 RESID 458 (E): ----- -0.471 ----- ----- ----- -0.178 RESID 459 (K): ----- -2.009 ----- ----- ----- -0.350 RESID 460 (P): ----- -0.579 ----- ----- ----- ----- RESID 461 (Q): ----- -0.719 ----- ----- ----- 0.146 RESID 462 (E): ----- -0.522 ----- ----- ----- 1.158 RESID 463 (L): ----- -0.285 ----- ----- ----- -0.975 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 33 Average Difference: 0.313 +/- 0.579 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: 0.528 ppm Count: 31 Average Difference: 0.024 +/- 0.536 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.333 -0.444 RESID 432 (V): H 8.041 8.041 8.265 -0.224 RESID 433 (S): HA 4.294 4.294 4.236 0.058 RESID 433 (S): H 8.237 8.237 7.899 0.338 RESID 434 (E): HA 3.999 3.999 3.966 0.033 RESID 434 (E): H 8.645 8.645 8.491 0.154 RESID 435 (W): HA 5.143 5.143 5.014 0.129 RESID 435 (W): H 8.052 8.052 7.675 0.377 RESID 436 (T): HA 4.433 4.433 4.484 -0.051 RESID 436 (T): H 9.550 9.550 9.022 0.528 RESID 437 (E): HA 4.413 4.413 4.007 0.406 RESID 437 (E): H 8.543 8.543 8.882 -0.339 RESID 438 (Y): HA 4.398 4.398 4.623 -0.225 RESID 438 (Y): H 9.039 9.039 8.561 0.478 RESID 439 (K): HA 3.570 3.570 5.652 -2.082 RESID 439 (K): H 7.691 7.691 8.309 -0.618 RESID 440 (T): HA 4.423 4.423 4.687 -0.264 RESID 440 (T): H 8.572 8.572 8.286 0.286 RESID 441 (A): HA 3.920 3.920 4.180 -0.260 RESID 441 (A): H 8.848 8.848 8.699 0.149 RESID 442 (D): HA 4.415 4.415 4.557 -0.142 RESID 442 (D): H 7.825 7.825 8.188 -0.363 RESID 443 (G): H 7.713 7.713 7.726 -0.013 RESID 444 (K): HA 4.207 4.207 4.878 -0.671 RESID 444 (K): H 7.533 7.533 7.818 -0.285 RESID 445 (T): HA 4.779 4.779 4.498 0.281 RESID 445 (T): H 8.298 8.298 8.960 -0.662 RESID 446 (L): HA 3.968 3.968 3.692 0.276 RESID 446 (L): H 8.727 8.727 8.373 0.354 RESID 447 (Y): HA 4.857 4.857 5.566 -0.709 RESID 447 (Y): H 8.472 8.472 7.945 0.527 RESID 448 (Y): HA 5.106 5.106 4.804 0.302 RESID 448 (Y): H 9.148 9.148 8.274 0.874 RESID 449 (N): HA 4.024 4.024 4.686 -0.662 RESID 449 (N): H 8.066 8.066 8.110 -0.044 RESID 450 (N): HA 4.013 4.013 4.428 -0.415 RESID 450 (N): H 8.379 8.379 8.564 -0.185 RESID 451 (R): HA 4.081 4.081 3.906 0.175 RESID 451 (R): H 8.357 8.357 8.201 0.156 RESID 452 (T): HA 3.782 3.782 4.345 -0.563 RESID 452 (T): H 7.803 7.803 8.160 -0.357 RESID 453 (L): HA 3.567 3.567 4.127 -0.560 RESID 453 (L): H 7.694 7.694 7.721 -0.027 RESID 454 (E): HA 4.099 4.099 4.783 -0.684 RESID 454 (E): H 6.954 6.954 8.263 -1.309 RESID 455 (S): HA 5.560 5.560 5.723 -0.163 RESID 455 (S): H 8.219 8.219 8.944 -0.725 RESID 456 (T): HA 4.487 4.487 4.651 -0.164 RESID 456 (T): H 8.948 8.948 8.804 0.144 RESID 457 (W): HA 4.928 4.928 5.202 -0.274 RESID 457 (W): H 8.111 8.111 8.390 -0.279 RESID 458 (E): HA 4.090 4.090 4.535 -0.445 RESID 458 (E): H 8.038 8.038 7.697 0.341 RESID 459 (K): HA 2.364 2.364 3.675 -1.311 RESID 459 (K): H 8.133 8.133 8.557 -0.424 RESID 460 (P): HA 3.701 3.701 4.191 -0.490 RESID 461 (Q): HA 3.550 3.550 3.932 -0.382 RESID 461 (Q): H 8.358 8.358 7.938 0.420 RESID 462 (E): HA 3.932 3.932 4.360 -0.428 RESID 462 (E): H 8.918 8.918 7.678 1.240 RESID 463 (L): HA 4.204 4.204 4.619 -0.415 RESID 463 (L): H 7.361 7.361 8.431 -1.070 N HA C CA CB H RESID 433 (S): ----- 0.058 ----- ----- ----- 0.338 RESID 434 (E): ----- 0.033 ----- ----- ----- 0.154 RESID 435 (W): ----- 0.129 ----- ----- ----- 0.377 RESID 436 (T): ----- -0.051 ----- ----- ----- 0.528 RESID 437 (E): ----- 0.406 ----- ----- ----- -0.339 RESID 438 (Y): ----- -0.225 ----- ----- ----- 0.478 RESID 439 (K): ----- -2.082 ----- ----- ----- -0.618 RESID 440 (T): ----- -0.264 ----- ----- ----- 0.286 RESID 441 (A): ----- -0.260 ----- ----- ----- 0.149 RESID 442 (D): ----- -0.142 ----- ----- ----- -0.363 RESID 443 (G): ----- ----- ----- ----- ----- -0.013 RESID 444 (K): ----- -0.671 ----- ----- ----- -0.285 RESID 445 (T): ----- 0.281 ----- ----- ----- -0.662 RESID 446 (L): ----- 0.276 ----- ----- ----- 0.354 RESID 447 (Y): ----- -0.709 ----- ----- ----- 0.527 RESID 448 (Y): ----- 0.302 ----- ----- ----- 0.874 RESID 449 (N): ----- -0.662 ----- ----- ----- -0.044 RESID 450 (N): ----- -0.415 ----- ----- ----- -0.185 RESID 451 (R): ----- 0.175 ----- ----- ----- 0.156 RESID 452 (T): ----- -0.563 ----- ----- ----- -0.357 RESID 453 (L): ----- -0.560 ----- ----- ----- -0.027 RESID 454 (E): ----- -0.684 ----- ----- ----- -1.309 RESID 455 (S): ----- -0.163 ----- ----- ----- -0.725 RESID 456 (T): ----- -0.164 ----- ----- ----- 0.144 RESID 457 (W): ----- -0.274 ----- ----- ----- -0.279 RESID 458 (E): ----- -0.445 ----- ----- ----- 0.341 RESID 459 (K): ----- -1.311 ----- ----- ----- -0.424 RESID 460 (P): ----- -0.490 ----- ----- ----- ----- RESID 461 (Q): ----- -0.382 ----- ----- ----- 0.420 RESID 462 (E): ----- -0.428 ----- ----- ----- 1.240 RESID 463 (L): ----- -0.415 ----- ----- ----- -1.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 33 Average Difference: 0.301 +/- 0.495 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: 0.537 ppm Count: 31 Average Difference: 0.018 +/- 0.546 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.477 -0.588 RESID 432 (V): H 8.041 8.041 8.441 -0.400 RESID 433 (S): HA 4.294 4.294 4.125 0.169 RESID 433 (S): H 8.237 8.237 7.862 0.375 RESID 434 (E): HA 3.999 3.999 4.006 -0.007 RESID 434 (E): H 8.645 8.645 8.611 0.034 RESID 435 (W): HA 5.143 5.143 4.865 0.278 RESID 435 (W): H 8.052 8.052 7.775 0.277 RESID 436 (T): HA 4.433 4.433 4.423 0.010 RESID 436 (T): H 9.550 9.550 8.921 0.629 RESID 437 (E): HA 4.413 4.413 4.245 0.168 RESID 437 (E): H 8.543 8.543 9.036 -0.493 RESID 438 (Y): HA 4.398 4.398 4.591 -0.193 RESID 438 (Y): H 9.039 9.039 8.749 0.290 RESID 439 (K): HA 3.570 3.570 5.681 -2.111 RESID 439 (K): H 7.691 7.691 8.306 -0.615 RESID 440 (T): HA 4.423 4.423 4.606 -0.183 RESID 440 (T): H 8.572 8.572 8.190 0.382 RESID 441 (A): HA 3.920 3.920 4.242 -0.322 RESID 441 (A): H 8.848 8.848 8.709 0.139 RESID 442 (D): HA 4.415 4.415 4.510 -0.095 RESID 442 (D): H 7.825 7.825 7.634 0.191 RESID 443 (G): H 7.713 7.713 7.836 -0.123 RESID 444 (K): HA 4.207 4.207 4.840 -0.633 RESID 444 (K): H 7.533 7.533 7.734 -0.201 RESID 445 (T): HA 4.779 4.779 4.411 0.368 RESID 445 (T): H 8.298 8.298 8.908 -0.610 RESID 446 (L): HA 3.968 3.968 3.755 0.213 RESID 446 (L): H 8.727 8.727 8.187 0.540 RESID 447 (Y): HA 4.857 4.857 5.709 -0.852 RESID 447 (Y): H 8.472 8.472 8.642 -0.170 RESID 448 (Y): HA 5.106 5.106 4.792 0.314 RESID 448 (Y): H 9.148 9.148 8.191 0.957 RESID 449 (N): HA 4.024 4.024 4.866 -0.842 RESID 449 (N): H 8.066 8.066 7.708 0.358 RESID 450 (N): HA 4.013 4.013 4.397 -0.384 RESID 450 (N): H 8.379 8.379 8.522 -0.143 RESID 451 (R): HA 4.081 4.081 3.931 0.150 RESID 451 (R): H 8.357 8.357 8.156 0.201 RESID 452 (T): HA 3.782 3.782 4.454 -0.672 RESID 452 (T): H 7.803 7.803 8.167 -0.364 RESID 453 (L): HA 3.567 3.567 4.052 -0.485 RESID 453 (L): H 7.694 7.694 7.755 -0.061 RESID 454 (E): HA 4.099 4.099 4.628 -0.529 RESID 454 (E): H 6.954 6.954 7.741 -0.787 RESID 455 (S): HA 5.560 5.560 5.303 0.257 RESID 455 (S): H 8.219 8.219 8.886 -0.667 RESID 456 (T): HA 4.487 4.487 4.744 -0.257 RESID 456 (T): H 8.948 8.948 8.694 0.254 RESID 457 (W): HA 4.928 4.928 5.458 -0.530 RESID 457 (W): H 8.111 8.111 8.905 -0.794 RESID 458 (E): HA 4.090 4.090 4.629 -0.539 RESID 458 (E): H 8.038 8.038 8.081 -0.043 RESID 459 (K): HA 2.364 2.364 3.992 -1.628 RESID 459 (K): H 8.133 8.133 8.620 -0.487 RESID 460 (P): HA 3.701 3.701 4.191 -0.490 RESID 461 (Q): HA 3.550 3.550 4.065 -0.515 RESID 461 (Q): H 8.358 8.358 7.772 0.586 RESID 462 (E): HA 3.932 3.932 4.248 -0.316 RESID 462 (E): H 8.918 8.918 8.334 0.584 RESID 463 (L): HA 4.204 4.204 4.728 -0.524 RESID 463 (L): H 7.361 7.361 7.589 -0.228 N HA C CA CB H RESID 433 (S): ----- 0.169 ----- ----- ----- 0.375 RESID 434 (E): ----- -0.007 ----- ----- ----- 0.034 RESID 435 (W): ----- 0.278 ----- ----- ----- 0.277 RESID 436 (T): ----- 0.010 ----- ----- ----- 0.629 RESID 437 (E): ----- 0.168 ----- ----- ----- -0.493 RESID 438 (Y): ----- -0.193 ----- ----- ----- 0.290 RESID 439 (K): ----- -2.111 ----- ----- ----- -0.615 RESID 440 (T): ----- -0.183 ----- ----- ----- 0.382 RESID 441 (A): ----- -0.322 ----- ----- ----- 0.139 RESID 442 (D): ----- -0.095 ----- ----- ----- 0.191 RESID 443 (G): ----- ----- ----- ----- ----- -0.123 RESID 444 (K): ----- -0.633 ----- ----- ----- -0.201 RESID 445 (T): ----- 0.368 ----- ----- ----- -0.610 RESID 446 (L): ----- 0.213 ----- ----- ----- 0.540 RESID 447 (Y): ----- -0.852 ----- ----- ----- -0.170 RESID 448 (Y): ----- 0.314 ----- ----- ----- 0.957 RESID 449 (N): ----- -0.842 ----- ----- ----- 0.358 RESID 450 (N): ----- -0.384 ----- ----- ----- -0.143 RESID 451 (R): ----- 0.150 ----- ----- ----- 0.201 RESID 452 (T): ----- -0.672 ----- ----- ----- -0.364 RESID 453 (L): ----- -0.485 ----- ----- ----- -0.061 RESID 454 (E): ----- -0.529 ----- ----- ----- -0.787 RESID 455 (S): ----- 0.257 ----- ----- ----- -0.667 RESID 456 (T): ----- -0.257 ----- ----- ----- 0.254 RESID 457 (W): ----- -0.530 ----- ----- ----- -0.794 RESID 458 (E): ----- -0.539 ----- ----- ----- -0.043 RESID 459 (K): ----- -1.628 ----- ----- ----- -0.487 RESID 460 (P): ----- -0.490 ----- ----- ----- ----- RESID 461 (Q): ----- -0.515 ----- ----- ----- 0.586 RESID 462 (E): ----- -0.316 ----- ----- ----- 0.584 RESID 463 (L): ----- -0.524 ----- ----- ----- -0.228 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.622 ppm Count: 33 Average Difference: 0.325 +/- 0.539 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: 0.455 ppm Count: 31 Average Difference: 0.012 +/- 0.462 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 3.641 0.248 RESID 432 (V): H 8.041 8.041 8.370 -0.329 RESID 433 (S): HA 4.294 4.294 4.430 -0.136 RESID 433 (S): H 8.237 8.237 8.061 0.176 RESID 434 (E): HA 3.999 3.999 4.254 -0.255 RESID 434 (E): H 8.645 8.645 8.626 0.019 RESID 435 (W): HA 5.143 5.143 4.795 0.348 RESID 435 (W): H 8.052 8.052 7.338 0.714 RESID 436 (T): HA 4.433 4.433 4.510 -0.077 RESID 436 (T): H 9.550 9.550 8.858 0.692 RESID 437 (E): HA 4.413 4.413 4.297 0.116 RESID 437 (E): H 8.543 8.543 8.941 -0.398 RESID 438 (Y): HA 4.398 4.398 4.642 -0.244 RESID 438 (Y): H 9.039 9.039 8.725 0.314 RESID 439 (K): HA 3.570 3.570 5.705 -2.135 RESID 439 (K): H 7.691 7.691 8.533 -0.842 RESID 440 (T): HA 4.423 4.423 4.751 -0.328 RESID 440 (T): H 8.572 8.572 8.275 0.297 RESID 441 (A): HA 3.920 3.920 4.203 -0.283 RESID 441 (A): H 8.848 8.848 8.724 0.124 RESID 442 (D): HA 4.415 4.415 4.579 -0.164 RESID 442 (D): H 7.825 7.825 7.808 0.017 RESID 443 (G): H 7.713 7.713 7.847 -0.134 RESID 444 (K): HA 4.207 4.207 4.612 -0.405 RESID 444 (K): H 7.533 7.533 7.952 -0.419 RESID 445 (T): HA 4.779 4.779 4.424 0.355 RESID 445 (T): H 8.298 8.298 8.884 -0.586 RESID 446 (L): HA 3.968 3.968 3.545 0.423 RESID 446 (L): H 8.727 8.727 8.385 0.342 RESID 447 (Y): HA 4.857 4.857 5.496 -0.639 RESID 447 (Y): H 8.472 8.472 8.540 -0.068 RESID 448 (Y): HA 5.106 5.106 4.752 0.354 RESID 448 (Y): H 9.148 9.148 8.254 0.894 RESID 449 (N): HA 4.024 4.024 4.651 -0.627 RESID 449 (N): H 8.066 8.066 7.802 0.264 RESID 450 (N): HA 4.013 4.013 4.319 -0.306 RESID 450 (N): H 8.379 8.379 8.599 -0.220 RESID 451 (R): HA 4.081 4.081 3.871 0.210 RESID 451 (R): H 8.357 8.357 7.978 0.379 RESID 452 (T): HA 3.782 3.782 4.320 -0.538 RESID 452 (T): H 7.803 7.803 8.149 -0.346 RESID 453 (L): HA 3.567 3.567 4.140 -0.573 RESID 453 (L): H 7.694 7.694 7.741 -0.047 RESID 454 (E): HA 4.099 4.099 4.771 -0.672 RESID 454 (E): H 6.954 6.954 8.372 -1.418 RESID 455 (S): HA 5.560 5.560 5.442 0.118 RESID 455 (S): H 8.219 8.219 9.041 -0.822 RESID 456 (T): HA 4.487 4.487 4.697 -0.210 RESID 456 (T): H 8.948 8.948 8.851 0.097 RESID 457 (W): HA 4.928 4.928 5.421 -0.493 RESID 457 (W): H 8.111 8.111 9.012 -0.901 RESID 458 (E): HA 4.090 4.090 4.524 -0.434 RESID 458 (E): H 8.038 8.038 7.940 0.098 RESID 459 (K): HA 2.364 2.364 3.779 -1.415 RESID 459 (K): H 8.133 8.133 8.399 -0.266 RESID 460 (P): HA 3.701 3.701 4.184 -0.483 RESID 461 (Q): HA 3.550 3.550 3.986 -0.436 RESID 461 (Q): H 8.358 8.358 8.291 0.067 RESID 462 (E): HA 3.932 3.932 4.412 -0.480 RESID 462 (E): H 8.918 8.918 8.211 0.707 RESID 463 (L): HA 4.204 4.204 4.353 -0.149 RESID 463 (L): H 7.361 7.361 7.330 0.031 N HA C CA CB H RESID 433 (S): ----- -0.136 ----- ----- ----- 0.176 RESID 434 (E): ----- -0.255 ----- ----- ----- 0.019 RESID 435 (W): ----- 0.348 ----- ----- ----- 0.714 RESID 436 (T): ----- -0.077 ----- ----- ----- 0.692 RESID 437 (E): ----- 0.116 ----- ----- ----- -0.398 RESID 438 (Y): ----- -0.244 ----- ----- ----- 0.314 RESID 439 (K): ----- -2.135 ----- ----- ----- -0.842 RESID 440 (T): ----- -0.328 ----- ----- ----- 0.297 RESID 441 (A): ----- -0.283 ----- ----- ----- 0.124 RESID 442 (D): ----- -0.164 ----- ----- ----- 0.017 RESID 443 (G): ----- ----- ----- ----- ----- -0.134 RESID 444 (K): ----- -0.405 ----- ----- ----- -0.419 RESID 445 (T): ----- 0.355 ----- ----- ----- -0.586 RESID 446 (L): ----- 0.423 ----- ----- ----- 0.342 RESID 447 (Y): ----- -0.639 ----- ----- ----- -0.068 RESID 448 (Y): ----- 0.354 ----- ----- ----- 0.894 RESID 449 (N): ----- -0.627 ----- ----- ----- 0.264 RESID 450 (N): ----- -0.306 ----- ----- ----- -0.220 RESID 451 (R): ----- 0.210 ----- ----- ----- 0.379 RESID 452 (T): ----- -0.538 ----- ----- ----- -0.346 RESID 453 (L): ----- -0.573 ----- ----- ----- -0.047 RESID 454 (E): ----- -0.672 ----- ----- ----- -1.418 RESID 455 (S): ----- 0.118 ----- ----- ----- -0.822 RESID 456 (T): ----- -0.210 ----- ----- ----- 0.097 RESID 457 (W): ----- -0.493 ----- ----- ----- -0.901 RESID 458 (E): ----- -0.434 ----- ----- ----- 0.098 RESID 459 (K): ----- -1.415 ----- ----- ----- -0.266 RESID 460 (P): ----- -0.483 ----- ----- ----- ----- RESID 461 (Q): ----- -0.436 ----- ----- ----- 0.067 RESID 462 (E): ----- -0.480 ----- ----- ----- 0.707 RESID 463 (L): ----- -0.149 ----- ----- ----- 0.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 33 Average Difference: 0.274 +/- 0.519 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: 0.512 ppm Count: 31 Average Difference: 0.050 +/- 0.518 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 432 (V): HA 3.889 3.889 4.090 -0.201 RESID 432 (V): H 8.041 8.041 8.312 -0.271 RESID 433 (S): HA 4.294 4.294 4.711 -0.417 RESID 433 (S): H 8.237 8.237 7.954 0.283 RESID 434 (E): HA 3.999 3.999 3.914 0.085 RESID 434 (E): H 8.645 8.645 8.820 -0.175 RESID 435 (W): HA 5.143 5.143 4.743 0.400 RESID 435 (W): H 8.052 8.052 7.830 0.222 RESID 436 (T): HA 4.433 4.433 4.433 -0.000 RESID 436 (T): H 9.550 9.550 8.713 0.837 RESID 437 (E): HA 4.413 4.413 4.494 -0.081 RESID 437 (E): H 8.543 8.543 9.044 -0.501 RESID 438 (Y): HA 4.398 4.398 4.631 -0.233 RESID 438 (Y): H 9.039 9.039 8.883 0.156 RESID 439 (K): HA 3.570 3.570 5.525 -1.955 RESID 439 (K): H 7.691 7.691 7.990 -0.299 RESID 440 (T): HA 4.423 4.423 4.660 -0.237 RESID 440 (T): H 8.572 8.572 8.174 0.398 RESID 441 (A): HA 3.920 3.920 4.123 -0.203 RESID 441 (A): H 8.848 8.848 8.697 0.151 RESID 442 (D): HA 4.415 4.415 4.531 -0.116 RESID 442 (D): H 7.825 7.825 8.258 -0.433 RESID 443 (G): H 7.713 7.713 8.017 -0.304 RESID 444 (K): HA 4.207 4.207 4.633 -0.426 RESID 444 (K): H 7.533 7.533 7.922 -0.389 RESID 445 (T): HA 4.779 4.779 4.355 0.424 RESID 445 (T): H 8.298 8.298 8.902 -0.604 RESID 446 (L): HA 3.968 3.968 3.642 0.326 RESID 446 (L): H 8.727 8.727 8.051 0.676 RESID 447 (Y): HA 4.857 4.857 5.620 -0.763 RESID 447 (Y): H 8.472 8.472 8.385 0.087 RESID 448 (Y): HA 5.106 5.106 4.780 0.326 RESID 448 (Y): H 9.148 9.148 8.254 0.894 RESID 449 (N): HA 4.024 4.024 4.727 -0.703 RESID 449 (N): H 8.066 8.066 8.015 0.051 RESID 450 (N): HA 4.013 4.013 4.437 -0.424 RESID 450 (N): H 8.379 8.379 8.673 -0.294 RESID 451 (R): HA 4.081 4.081 3.946 0.135 RESID 451 (R): H 8.357 8.357 7.982 0.375 RESID 452 (T): HA 3.782 3.782 4.366 -0.584 RESID 452 (T): H 7.803 7.803 8.174 -0.371 RESID 453 (L): HA 3.567 3.567 4.210 -0.643 RESID 453 (L): H 7.694 7.694 7.778 -0.084 RESID 454 (E): HA 4.099 4.099 4.756 -0.657 RESID 454 (E): H 6.954 6.954 8.180 -1.226 RESID 455 (S): HA 5.560 5.560 5.580 -0.020 RESID 455 (S): H 8.219 8.219 8.967 -0.748 RESID 456 (T): HA 4.487 4.487 4.629 -0.142 RESID 456 (T): H 8.948 8.948 8.588 0.360 RESID 457 (W): HA 4.928 4.928 5.337 -0.409 RESID 457 (W): H 8.111 8.111 9.022 -0.911 RESID 458 (E): HA 4.090 4.090 4.526 -0.436 RESID 458 (E): H 8.038 8.038 7.813 0.225 RESID 459 (K): HA 2.364 2.364 3.926 -1.562 RESID 459 (K): H 8.133 8.133 8.510 -0.377 RESID 460 (P): HA 3.701 3.701 4.335 -0.634 RESID 461 (Q): HA 3.550 3.550 4.264 -0.714 RESID 461 (Q): H 8.358 8.358 8.317 0.041 RESID 462 (E): HA 3.932 3.932 4.474 -0.542 RESID 462 (E): H 8.918 8.918 8.068 0.850 RESID 463 (L): HA 4.204 4.204 4.654 -0.450 RESID 463 (L): H 7.361 7.361 8.211 -0.850 N HA C CA CB H RESID 433 (S): ----- -0.417 ----- ----- ----- 0.283 RESID 434 (E): ----- 0.085 ----- ----- ----- -0.175 RESID 435 (W): ----- 0.400 ----- ----- ----- 0.222 RESID 436 (T): ----- -0.000 ----- ----- ----- 0.837 RESID 437 (E): ----- -0.081 ----- ----- ----- -0.501 RESID 438 (Y): ----- -0.233 ----- ----- ----- 0.156 RESID 439 (K): ----- -1.955 ----- ----- ----- -0.299 RESID 440 (T): ----- -0.237 ----- ----- ----- 0.398 RESID 441 (A): ----- -0.203 ----- ----- ----- 0.151 RESID 442 (D): ----- -0.116 ----- ----- ----- -0.433 RESID 443 (G): ----- ----- ----- ----- ----- -0.304 RESID 444 (K): ----- -0.426 ----- ----- ----- -0.389 RESID 445 (T): ----- 0.424 ----- ----- ----- -0.604 RESID 446 (L): ----- 0.326 ----- ----- ----- 0.676 RESID 447 (Y): ----- -0.763 ----- ----- ----- 0.087 RESID 448 (Y): ----- 0.326 ----- ----- ----- 0.894 RESID 449 (N): ----- -0.703 ----- ----- ----- 0.051 RESID 450 (N): ----- -0.424 ----- ----- ----- -0.294 RESID 451 (R): ----- 0.135 ----- ----- ----- 0.375 RESID 452 (T): ----- -0.584 ----- ----- ----- -0.371 RESID 453 (L): ----- -0.643 ----- ----- ----- -0.084 RESID 454 (E): ----- -0.657 ----- ----- ----- -1.226 RESID 455 (S): ----- -0.020 ----- ----- ----- -0.748 RESID 456 (T): ----- -0.142 ----- ----- ----- 0.360 RESID 457 (W): ----- -0.409 ----- ----- ----- -0.911 RESID 458 (E): ----- -0.436 ----- ----- ----- 0.225 RESID 459 (K): ----- -1.562 ----- ----- ----- -0.377 RESID 460 (P): ----- -0.634 ----- ----- ----- ----- RESID 461 (Q): ----- -0.714 ----- ----- ----- 0.041 RESID 462 (E): ----- -0.542 ----- ----- ----- 0.850 RESID 463 (L): ----- -0.450 ----- ----- ----- -0.850 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.599 ppm Count: 33 Average Difference: 0.320 +/- 0.515 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: 0.526 ppm Count: 31 Average Difference: 0.072 +/- 0.530 ppm