For BMRB entry 25678: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.745 -0.597 RESID 429 (A): H 8.090 8.090 8.567 -0.477 RESID 430 (T): HA 4.084 4.084 4.682 -0.598 RESID 430 (T): H 8.034 8.034 8.155 -0.120 RESID 431 (A): HA 4.149 4.149 4.135 0.014 RESID 431 (A): H 8.170 8.170 9.016 -0.846 RESID 432 (V): HA 3.898 3.898 4.224 -0.326 RESID 432 (V): H 8.041 8.041 8.087 -0.046 RESID 433 (S): HA 4.290 4.290 3.968 0.322 RESID 433 (S): H 8.224 8.224 8.721 -0.497 RESID 434 (E): HA 3.984 3.984 3.995 -0.011 RESID 434 (E): H 8.645 8.645 8.501 0.144 RESID 435 (W): HA 5.037 5.037 5.314 -0.277 RESID 435 (W): H 8.057 8.057 8.084 -0.027 RESID 436 (T): HA 4.335 4.335 4.555 -0.220 RESID 436 (T): H 9.304 9.304 8.981 0.323 RESID 437 (E): HA 4.186 4.186 4.974 -0.788 RESID 437 (E): H 8.369 8.369 8.147 0.222 RESID 438 (Y): HA 4.370 4.370 4.539 -0.169 RESID 438 (Y): H 8.434 8.434 7.761 0.673 RESID 439 (K): HA 5.261 5.261 4.662 0.599 RESID 439 (K): H 8.009 8.009 8.511 -0.502 RESID 440 (T): HA 4.463 4.463 4.680 -0.217 RESID 440 (T): H 9.085 9.085 9.180 -0.095 RESID 441 (A): HA 3.971 3.971 4.019 -0.048 RESID 441 (A): H 9.049 9.049 8.775 0.274 RESID 442 (D): HA 4.469 4.469 4.536 -0.067 RESID 442 (D): H 7.881 7.881 8.072 -0.191 RESID 443 (G): H 7.818 7.818 8.602 -0.784 RESID 444 (K): HA 4.362 4.362 4.798 -0.436 RESID 444 (K): H 7.731 7.731 7.620 0.111 RESID 445 (T): HA 4.784 4.784 5.192 -0.408 RESID 445 (T): H 8.541 8.541 8.576 -0.035 RESID 446 (Y): HA 4.476 4.476 4.390 0.086 RESID 446 (Y): H 8.543 8.543 8.445 0.098 RESID 447 (Y): HA 4.966 4.966 4.838 0.128 RESID 447 (Y): H 8.676 8.676 9.054 -0.378 RESID 448 (Y): HA 5.400 5.400 5.430 -0.030 RESID 448 (Y): H 9.194 9.194 9.420 -0.226 RESID 449 (N): HA 4.043 4.043 4.832 -0.789 RESID 449 (N): H 8.060 8.060 8.216 -0.156 RESID 450 (N): HA 4.054 4.054 4.800 -0.746 RESID 450 (N): H 8.328 8.328 8.673 -0.345 RESID 451 (R): HA 4.054 4.054 4.403 -0.349 RESID 451 (R): H 8.222 8.222 7.838 0.384 RESID 452 (T): HA 3.848 3.848 4.227 -0.379 RESID 452 (T): H 7.647 7.647 8.145 -0.498 RESID 453 (D): HA 3.421 3.421 4.178 -0.757 RESID 453 (D): H 7.729 7.729 7.955 -0.226 RESID 454 (E): HA 4.134 4.134 4.370 -0.236 RESID 454 (E): H 7.021 7.021 7.461 -0.440 RESID 455 (S): HA 5.829 5.829 5.376 0.453 RESID 455 (S): H 8.320 8.320 8.389 -0.069 RESID 456 (T): HA 4.622 4.622 4.829 -0.207 RESID 456 (T): H 9.180 9.180 8.996 0.184 RESID 457 (W): HA 4.789 4.789 5.185 -0.396 RESID 457 (W): H 8.290 8.290 8.860 -0.570 RESID 458 (E): HA 4.174 4.174 4.484 -0.310 RESID 458 (E): H 7.974 7.974 7.590 0.384 RESID 459 (K): HA 2.505 2.505 3.117 -0.612 RESID 459 (K): H 8.211 8.211 8.215 -0.004 RESID 460 (P): HA 3.698 3.698 3.868 -0.170 RESID 461 (Q): HA 3.574 3.574 3.939 -0.365 RESID 461 (Q): H 8.351 8.351 8.417 -0.066 RESID 462 (E): HA 3.930 3.930 4.235 -0.305 RESID 462 (E): H 8.870 8.870 8.436 0.434 RESID 463 (L): HA 4.195 4.195 4.446 -0.251 RESID 463 (L): H 7.372 7.372 7.457 -0.085 N HA C CA CB H RESID 430 (T): ----- -0.598 ----- ----- ----- -0.120 RESID 431 (A): ----- 0.014 ----- ----- ----- -0.846 RESID 432 (V): ----- -0.326 ----- ----- ----- -0.046 RESID 433 (S): ----- 0.322 ----- ----- ----- -0.497 RESID 434 (E): ----- -0.011 ----- ----- ----- 0.144 RESID 435 (W): ----- -0.277 ----- ----- ----- -0.027 RESID 436 (T): ----- -0.220 ----- ----- ----- 0.323 RESID 437 (E): ----- -0.788 ----- ----- ----- 0.222 RESID 438 (Y): ----- -0.169 ----- ----- ----- 0.673 RESID 439 (K): ----- 0.599 ----- ----- ----- -0.502 RESID 440 (T): ----- -0.217 ----- ----- ----- -0.095 RESID 441 (A): ----- -0.048 ----- ----- ----- 0.274 RESID 442 (D): ----- -0.067 ----- ----- ----- -0.191 RESID 443 (G): ----- ----- ----- ----- ----- -0.784 RESID 444 (K): ----- -0.436 ----- ----- ----- 0.111 RESID 445 (T): ----- -0.408 ----- ----- ----- -0.035 RESID 446 (Y): ----- 0.086 ----- ----- ----- 0.098 RESID 447 (Y): ----- 0.128 ----- ----- ----- -0.378 RESID 448 (Y): ----- -0.030 ----- ----- ----- -0.226 RESID 449 (N): ----- -0.789 ----- ----- ----- -0.156 RESID 450 (N): ----- -0.746 ----- ----- ----- -0.345 RESID 451 (R): ----- -0.349 ----- ----- ----- 0.384 RESID 452 (T): ----- -0.379 ----- ----- ----- -0.498 RESID 453 (D): ----- -0.757 ----- ----- ----- -0.226 RESID 454 (E): ----- -0.236 ----- ----- ----- -0.440 RESID 455 (S): ----- 0.453 ----- ----- ----- -0.069 RESID 456 (T): ----- -0.207 ----- ----- ----- 0.184 RESID 457 (W): ----- -0.396 ----- ----- ----- -0.570 RESID 458 (E): ----- -0.310 ----- ----- ----- 0.384 RESID 459 (K): ----- -0.612 ----- ----- ----- -0.004 RESID 460 (P): ----- -0.170 ----- ----- ----- ----- RESID 461 (Q): ----- -0.365 ----- ----- ----- -0.066 RESID 462 (E): ----- -0.305 ----- ----- ----- 0.434 RESID 463 (L): ----- -0.251 ----- ----- ----- -0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 36 Average Difference: 0.227 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 34 Average Difference: 0.102 +/- 0.356 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.555 -0.407 RESID 429 (A): H 8.090 8.090 8.278 -0.188 RESID 430 (T): HA 4.084 4.084 4.241 -0.157 RESID 430 (T): H 8.034 8.034 8.592 -0.558 RESID 431 (A): HA 4.149 4.149 4.604 -0.455 RESID 431 (A): H 8.170 8.170 7.332 0.838 RESID 432 (V): HA 3.898 3.898 4.049 -0.151 RESID 432 (V): H 8.041 8.041 8.577 -0.536 RESID 433 (S): HA 4.290 4.290 4.228 0.062 RESID 433 (S): H 8.224 8.224 9.370 -1.146 RESID 434 (E): HA 3.984 3.984 4.337 -0.353 RESID 434 (E): H 8.645 8.645 8.133 0.512 RESID 435 (W): HA 5.037 5.037 5.263 -0.226 RESID 435 (W): H 8.057 8.057 7.504 0.553 RESID 436 (T): HA 4.335 4.335 4.664 -0.329 RESID 436 (T): H 9.304 9.304 9.136 0.168 RESID 437 (E): HA 4.186 4.186 4.914 -0.728 RESID 437 (E): H 8.369 8.369 8.500 -0.131 RESID 438 (Y): HA 4.370 4.370 4.537 -0.167 RESID 438 (Y): H 8.434 8.434 8.090 0.344 RESID 439 (K): HA 5.261 5.261 4.889 0.372 RESID 439 (K): H 8.009 8.009 8.522 -0.513 RESID 440 (T): HA 4.463 4.463 4.705 -0.242 RESID 440 (T): H 9.085 9.085 9.229 -0.144 RESID 441 (A): HA 3.971 3.971 4.020 -0.049 RESID 441 (A): H 9.049 9.049 8.759 0.290 RESID 442 (D): HA 4.469 4.469 4.533 -0.064 RESID 442 (D): H 7.881 7.881 8.011 -0.130 RESID 443 (G): H 7.818 7.818 8.473 -0.655 RESID 444 (K): HA 4.362 4.362 4.829 -0.467 RESID 444 (K): H 7.731 7.731 7.650 0.081 RESID 445 (T): HA 4.784 4.784 5.075 -0.291 RESID 445 (T): H 8.541 8.541 8.484 0.057 RESID 446 (Y): HA 4.476 4.476 3.921 0.555 RESID 446 (Y): H 8.543 8.543 8.553 -0.010 RESID 447 (Y): HA 4.966 4.966 4.970 -0.004 RESID 447 (Y): H 8.676 8.676 8.642 0.034 RESID 448 (Y): HA 5.400 5.400 5.660 -0.260 RESID 448 (Y): H 9.194 9.194 9.310 -0.116 RESID 449 (N): HA 4.043 4.043 4.255 -0.212 RESID 449 (N): H 8.060 8.060 7.572 0.488 RESID 450 (N): HA 4.054 4.054 4.221 -0.167 RESID 450 (N): H 8.328 8.328 8.087 0.241 RESID 451 (R): HA 4.054 4.054 4.340 -0.286 RESID 451 (R): H 8.222 8.222 7.779 0.443 RESID 452 (T): HA 3.848 3.848 4.194 -0.346 RESID 452 (T): H 7.647 7.647 8.164 -0.517 RESID 453 (D): HA 3.421 3.421 4.248 -0.827 RESID 453 (D): H 7.729 7.729 7.687 0.042 RESID 454 (E): HA 4.134 4.134 4.579 -0.445 RESID 454 (E): H 7.021 7.021 7.416 -0.395 RESID 455 (S): HA 5.829 5.829 5.117 0.712 RESID 455 (S): H 8.320 8.320 8.674 -0.354 RESID 456 (T): HA 4.622 4.622 4.785 -0.163 RESID 456 (T): H 9.180 9.180 8.702 0.478 RESID 457 (W): HA 4.789 4.789 4.786 0.003 RESID 457 (W): H 8.290 8.290 8.986 -0.696 RESID 458 (E): HA 4.174 4.174 4.612 -0.438 RESID 458 (E): H 7.974 7.974 7.690 0.284 RESID 459 (K): HA 2.505 2.505 3.807 -1.302 RESID 459 (K): H 8.211 8.211 8.461 -0.251 RESID 460 (P): HA 3.698 3.698 3.948 -0.250 RESID 461 (Q): HA 3.574 3.574 3.936 -0.362 RESID 461 (Q): H 8.351 8.351 8.471 -0.120 RESID 462 (E): HA 3.930 3.930 4.189 -0.259 RESID 462 (E): H 8.870 8.870 8.085 0.785 RESID 463 (L): HA 4.195 4.195 4.418 -0.223 RESID 463 (L): H 7.372 7.372 7.457 -0.085 N HA C CA CB H RESID 430 (T): ----- -0.157 ----- ----- ----- -0.558 RESID 431 (A): ----- -0.455 ----- ----- ----- 0.838 RESID 432 (V): ----- -0.151 ----- ----- ----- -0.536 RESID 433 (S): ----- 0.062 ----- ----- ----- -1.146 RESID 434 (E): ----- -0.353 ----- ----- ----- 0.512 RESID 435 (W): ----- -0.226 ----- ----- ----- 0.553 RESID 436 (T): ----- -0.329 ----- ----- ----- 0.168 RESID 437 (E): ----- -0.728 ----- ----- ----- -0.131 RESID 438 (Y): ----- -0.167 ----- ----- ----- 0.344 RESID 439 (K): ----- 0.372 ----- ----- ----- -0.513 RESID 440 (T): ----- -0.242 ----- ----- ----- -0.144 RESID 441 (A): ----- -0.049 ----- ----- ----- 0.290 RESID 442 (D): ----- -0.064 ----- ----- ----- -0.130 RESID 443 (G): ----- ----- ----- ----- ----- -0.655 RESID 444 (K): ----- -0.467 ----- ----- ----- 0.081 RESID 445 (T): ----- -0.291 ----- ----- ----- 0.057 RESID 446 (Y): ----- 0.555 ----- ----- ----- -0.010 RESID 447 (Y): ----- -0.004 ----- ----- ----- 0.034 RESID 448 (Y): ----- -0.260 ----- ----- ----- -0.116 RESID 449 (N): ----- -0.212 ----- ----- ----- 0.488 RESID 450 (N): ----- -0.167 ----- ----- ----- 0.241 RESID 451 (R): ----- -0.286 ----- ----- ----- 0.443 RESID 452 (T): ----- -0.346 ----- ----- ----- -0.517 RESID 453 (D): ----- -0.827 ----- ----- ----- 0.042 RESID 454 (E): ----- -0.445 ----- ----- ----- -0.395 RESID 455 (S): ----- 0.712 ----- ----- ----- -0.354 RESID 456 (T): ----- -0.163 ----- ----- ----- 0.478 RESID 457 (W): ----- 0.003 ----- ----- ----- -0.696 RESID 458 (E): ----- -0.438 ----- ----- ----- 0.284 RESID 459 (K): ----- -1.302 ----- ----- ----- -0.251 RESID 460 (P): ----- -0.250 ----- ----- ----- ----- RESID 461 (Q): ----- -0.362 ----- ----- ----- -0.120 RESID 462 (E): ----- -0.259 ----- ----- ----- 0.785 RESID 463 (L): ----- -0.223 ----- ----- ----- -0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 36 Average Difference: 0.214 +/- 0.361 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: 0.446 ppm Count: 34 Average Difference: 0.027 +/- 0.452 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.658 -0.510 RESID 429 (A): H 8.090 8.090 8.128 -0.038 RESID 430 (T): HA 4.084 4.084 4.335 -0.251 RESID 430 (T): H 8.034 8.034 8.386 -0.352 RESID 431 (A): HA 4.149 4.149 4.931 -0.782 RESID 431 (A): H 8.170 8.170 7.784 0.386 RESID 432 (V): HA 3.898 3.898 3.885 0.013 RESID 432 (V): H 8.041 8.041 8.653 -0.612 RESID 433 (S): HA 4.290 4.290 4.133 0.157 RESID 433 (S): H 8.224 8.224 9.907 -1.683 RESID 434 (E): HA 3.984 3.984 4.331 -0.347 RESID 434 (E): H 8.645 8.645 7.915 0.730 RESID 435 (W): HA 5.037 5.037 5.208 -0.171 RESID 435 (W): H 8.057 8.057 7.490 0.567 RESID 436 (T): HA 4.335 4.335 4.597 -0.262 RESID 436 (T): H 9.304 9.304 9.063 0.241 RESID 437 (E): HA 4.186 4.186 4.796 -0.610 RESID 437 (E): H 8.369 8.369 8.488 -0.119 RESID 438 (Y): HA 4.370 4.370 4.538 -0.168 RESID 438 (Y): H 8.434 8.434 8.550 -0.116 RESID 439 (K): HA 5.261 5.261 5.219 0.042 RESID 439 (K): H 8.009 8.009 8.490 -0.481 RESID 440 (T): HA 4.463 4.463 4.653 -0.190 RESID 440 (T): H 9.085 9.085 8.948 0.137 RESID 441 (A): HA 3.971 3.971 4.063 -0.092 RESID 441 (A): H 9.049 9.049 8.687 0.362 RESID 442 (D): HA 4.469 4.469 4.572 -0.103 RESID 442 (D): H 7.881 7.881 7.693 0.188 RESID 443 (G): H 7.818 7.818 8.207 -0.389 RESID 444 (K): HA 4.362 4.362 4.742 -0.380 RESID 444 (K): H 7.731 7.731 7.660 0.071 RESID 445 (T): HA 4.784 4.784 5.317 -0.533 RESID 445 (T): H 8.541 8.541 8.583 -0.042 RESID 446 (Y): HA 4.476 4.476 4.478 -0.002 RESID 446 (Y): H 8.543 8.543 8.409 0.134 RESID 447 (Y): HA 4.966 4.966 5.291 -0.325 RESID 447 (Y): H 8.676 8.676 9.036 -0.359 RESID 448 (Y): HA 5.400 5.400 5.528 -0.128 RESID 448 (Y): H 9.194 9.194 9.612 -0.418 RESID 449 (N): HA 4.043 4.043 4.266 -0.223 RESID 449 (N): H 8.060 8.060 8.139 -0.079 RESID 450 (N): HA 4.054 4.054 4.158 -0.104 RESID 450 (N): H 8.328 8.328 8.396 -0.068 RESID 451 (R): HA 4.054 4.054 4.342 -0.288 RESID 451 (R): H 8.222 8.222 7.700 0.522 RESID 452 (T): HA 3.848 3.848 4.205 -0.357 RESID 452 (T): H 7.647 7.647 7.958 -0.311 RESID 453 (D): HA 3.421 3.421 4.275 -0.854 RESID 453 (D): H 7.729 7.729 7.818 -0.089 RESID 454 (E): HA 4.134 4.134 4.763 -0.629 RESID 454 (E): H 7.021 7.021 7.521 -0.500 RESID 455 (S): HA 5.829 5.829 5.556 0.273 RESID 455 (S): H 8.320 8.320 8.788 -0.468 RESID 456 (T): HA 4.622 4.622 4.804 -0.182 RESID 456 (T): H 9.180 9.180 9.148 0.032 RESID 457 (W): HA 4.789 4.789 4.932 -0.143 RESID 457 (W): H 8.290 8.290 8.733 -0.443 RESID 458 (E): HA 4.174 4.174 4.443 -0.269 RESID 458 (E): H 7.974 7.974 7.686 0.288 RESID 459 (K): HA 2.505 2.505 3.525 -1.020 RESID 459 (K): H 8.211 8.211 8.395 -0.184 RESID 460 (P): HA 3.698 3.698 3.749 -0.051 RESID 461 (Q): HA 3.574 3.574 3.929 -0.355 RESID 461 (Q): H 8.351 8.351 8.491 -0.140 RESID 462 (E): HA 3.930 3.930 4.186 -0.256 RESID 462 (E): H 8.870 8.870 8.222 0.648 RESID 463 (L): HA 4.195 4.195 4.425 -0.230 RESID 463 (L): H 7.372 7.372 7.326 0.046 N HA C CA CB H RESID 430 (T): ----- -0.251 ----- ----- ----- -0.352 RESID 431 (A): ----- -0.782 ----- ----- ----- 0.386 RESID 432 (V): ----- 0.013 ----- ----- ----- -0.612 RESID 433 (S): ----- 0.157 ----- ----- ----- -1.683 RESID 434 (E): ----- -0.347 ----- ----- ----- 0.730 RESID 435 (W): ----- -0.171 ----- ----- ----- 0.567 RESID 436 (T): ----- -0.262 ----- ----- ----- 0.241 RESID 437 (E): ----- -0.610 ----- ----- ----- -0.119 RESID 438 (Y): ----- -0.168 ----- ----- ----- -0.116 RESID 439 (K): ----- 0.042 ----- ----- ----- -0.481 RESID 440 (T): ----- -0.190 ----- ----- ----- 0.137 RESID 441 (A): ----- -0.092 ----- ----- ----- 0.362 RESID 442 (D): ----- -0.103 ----- ----- ----- 0.188 RESID 443 (G): ----- ----- ----- ----- ----- -0.389 RESID 444 (K): ----- -0.380 ----- ----- ----- 0.071 RESID 445 (T): ----- -0.533 ----- ----- ----- -0.042 RESID 446 (Y): ----- -0.002 ----- ----- ----- 0.134 RESID 447 (Y): ----- -0.325 ----- ----- ----- -0.359 RESID 448 (Y): ----- -0.128 ----- ----- ----- -0.418 RESID 449 (N): ----- -0.223 ----- ----- ----- -0.079 RESID 450 (N): ----- -0.104 ----- ----- ----- -0.068 RESID 451 (R): ----- -0.288 ----- ----- ----- 0.522 RESID 452 (T): ----- -0.357 ----- ----- ----- -0.311 RESID 453 (D): ----- -0.854 ----- ----- ----- -0.089 RESID 454 (E): ----- -0.629 ----- ----- ----- -0.500 RESID 455 (S): ----- 0.273 ----- ----- ----- -0.468 RESID 456 (T): ----- -0.182 ----- ----- ----- 0.032 RESID 457 (W): ----- -0.143 ----- ----- ----- -0.443 RESID 458 (E): ----- -0.269 ----- ----- ----- 0.288 RESID 459 (K): ----- -1.020 ----- ----- ----- -0.184 RESID 460 (P): ----- -0.051 ----- ----- ----- ----- RESID 461 (Q): ----- -0.355 ----- ----- ----- -0.140 RESID 462 (E): ----- -0.256 ----- ----- ----- 0.648 RESID 463 (L): ----- -0.230 ----- ----- ----- 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 36 Average Difference: 0.250 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 34 Average Difference: 0.075 +/- 0.452 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.425 -0.277 RESID 429 (A): H 8.090 8.090 8.209 -0.119 RESID 430 (T): HA 4.084 4.084 4.727 -0.643 RESID 430 (T): H 8.034 8.034 8.176 -0.142 RESID 431 (A): HA 4.149 4.149 4.131 0.018 RESID 431 (A): H 8.170 8.170 9.022 -0.852 RESID 432 (V): HA 3.898 3.898 4.533 -0.635 RESID 432 (V): H 8.041 8.041 8.139 -0.098 RESID 433 (S): HA 4.290 4.290 4.062 0.228 RESID 433 (S): H 8.224 8.224 8.848 -0.624 RESID 434 (E): HA 3.984 3.984 4.065 -0.081 RESID 434 (E): H 8.645 8.645 8.574 0.071 RESID 435 (W): HA 5.037 5.037 5.176 -0.139 RESID 435 (W): H 8.057 8.057 7.559 0.498 RESID 436 (T): HA 4.335 4.335 4.590 -0.256 RESID 436 (T): H 9.304 9.304 9.198 0.106 RESID 437 (E): HA 4.186 4.186 4.832 -0.646 RESID 437 (E): H 8.369 8.369 8.434 -0.065 RESID 438 (Y): HA 4.370 4.370 4.571 -0.201 RESID 438 (Y): H 8.434 8.434 7.908 0.526 RESID 439 (K): HA 5.261 5.261 4.855 0.406 RESID 439 (K): H 8.009 8.009 8.599 -0.590 RESID 440 (T): HA 4.463 4.463 4.654 -0.191 RESID 440 (T): H 9.085 9.085 9.152 -0.067 RESID 441 (A): HA 3.971 3.971 4.044 -0.073 RESID 441 (A): H 9.049 9.049 8.763 0.286 RESID 442 (D): HA 4.469 4.469 4.561 -0.092 RESID 442 (D): H 7.881 7.881 7.890 -0.009 RESID 443 (G): H 7.818 7.818 8.452 -0.634 RESID 444 (K): HA 4.362 4.362 4.818 -0.456 RESID 444 (K): H 7.731 7.731 7.637 0.094 RESID 445 (T): HA 4.784 4.784 5.169 -0.385 RESID 445 (T): H 8.541 8.541 8.363 0.178 RESID 446 (Y): HA 4.476 4.476 3.930 0.546 RESID 446 (Y): H 8.543 8.543 8.736 -0.193 RESID 447 (Y): HA 4.966 4.966 4.909 0.057 RESID 447 (Y): H 8.676 8.676 8.582 0.094 RESID 448 (Y): HA 5.400 5.400 5.515 -0.115 RESID 448 (Y): H 9.194 9.194 9.221 -0.027 RESID 449 (N): HA 4.043 4.043 4.913 -0.870 RESID 449 (N): H 8.060 8.060 7.868 0.192 RESID 450 (N): HA 4.054 4.054 4.607 -0.553 RESID 450 (N): H 8.328 8.328 8.587 -0.259 RESID 451 (R): HA 4.054 4.054 4.379 -0.325 RESID 451 (R): H 8.222 8.222 7.884 0.338 RESID 452 (T): HA 3.848 3.848 4.188 -0.340 RESID 452 (T): H 7.647 7.647 7.619 0.028 RESID 453 (D): HA 3.421 3.421 4.029 -0.608 RESID 453 (D): H 7.729 7.729 7.943 -0.214 RESID 454 (E): HA 4.134 4.134 4.433 -0.299 RESID 454 (E): H 7.021 7.021 7.330 -0.309 RESID 455 (S): HA 5.829 5.829 5.614 0.215 RESID 455 (S): H 8.320 8.320 8.514 -0.194 RESID 456 (T): HA 4.622 4.622 4.908 -0.286 RESID 456 (T): H 9.180 9.180 9.123 0.057 RESID 457 (W): HA 4.789 4.789 5.000 -0.211 RESID 457 (W): H 8.290 8.290 8.885 -0.595 RESID 458 (E): HA 4.174 4.174 4.510 -0.336 RESID 458 (E): H 7.974 7.974 7.858 0.116 RESID 459 (K): HA 2.505 2.505 3.402 -0.897 RESID 459 (K): H 8.211 8.211 8.457 -0.246 RESID 460 (P): HA 3.698 3.698 3.923 -0.225 RESID 461 (Q): HA 3.574 3.574 3.823 -0.249 RESID 461 (Q): H 8.351 8.351 8.582 -0.231 RESID 462 (E): HA 3.930 3.930 4.168 -0.238 RESID 462 (E): H 8.870 8.870 8.398 0.472 RESID 463 (L): HA 4.195 4.195 4.519 -0.324 RESID 463 (L): H 7.372 7.372 7.363 0.009 N HA C CA CB H RESID 430 (T): ----- -0.643 ----- ----- ----- -0.142 RESID 431 (A): ----- 0.018 ----- ----- ----- -0.852 RESID 432 (V): ----- -0.635 ----- ----- ----- -0.098 RESID 433 (S): ----- 0.228 ----- ----- ----- -0.624 RESID 434 (E): ----- -0.081 ----- ----- ----- 0.071 RESID 435 (W): ----- -0.139 ----- ----- ----- 0.498 RESID 436 (T): ----- -0.256 ----- ----- ----- 0.106 RESID 437 (E): ----- -0.646 ----- ----- ----- -0.065 RESID 438 (Y): ----- -0.201 ----- ----- ----- 0.526 RESID 439 (K): ----- 0.406 ----- ----- ----- -0.590 RESID 440 (T): ----- -0.191 ----- ----- ----- -0.067 RESID 441 (A): ----- -0.073 ----- ----- ----- 0.286 RESID 442 (D): ----- -0.092 ----- ----- ----- -0.009 RESID 443 (G): ----- ----- ----- ----- ----- -0.634 RESID 444 (K): ----- -0.456 ----- ----- ----- 0.094 RESID 445 (T): ----- -0.385 ----- ----- ----- 0.178 RESID 446 (Y): ----- 0.546 ----- ----- ----- -0.193 RESID 447 (Y): ----- 0.057 ----- ----- ----- 0.094 RESID 448 (Y): ----- -0.115 ----- ----- ----- -0.027 RESID 449 (N): ----- -0.870 ----- ----- ----- 0.192 RESID 450 (N): ----- -0.553 ----- ----- ----- -0.259 RESID 451 (R): ----- -0.325 ----- ----- ----- 0.338 RESID 452 (T): ----- -0.340 ----- ----- ----- 0.028 RESID 453 (D): ----- -0.608 ----- ----- ----- -0.214 RESID 454 (E): ----- -0.299 ----- ----- ----- -0.309 RESID 455 (S): ----- 0.215 ----- ----- ----- -0.194 RESID 456 (T): ----- -0.286 ----- ----- ----- 0.057 RESID 457 (W): ----- -0.211 ----- ----- ----- -0.595 RESID 458 (E): ----- -0.336 ----- ----- ----- 0.116 RESID 459 (K): ----- -0.897 ----- ----- ----- -0.246 RESID 460 (P): ----- -0.225 ----- ----- ----- ----- RESID 461 (Q): ----- -0.249 ----- ----- ----- -0.231 RESID 462 (E): ----- -0.238 ----- ----- ----- 0.472 RESID 463 (L): ----- -0.324 ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 36 Average Difference: 0.228 +/- 0.329 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: 0.331 ppm Count: 34 Average Difference: 0.071 +/- 0.329 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.438 -0.290 RESID 429 (A): H 8.090 8.090 8.268 -0.178 RESID 430 (T): HA 4.084 4.084 4.312 -0.228 RESID 430 (T): H 8.034 8.034 8.256 -0.222 RESID 431 (A): HA 4.149 4.149 4.227 -0.078 RESID 431 (A): H 8.170 8.170 8.551 -0.381 RESID 432 (V): HA 3.898 3.898 4.124 -0.226 RESID 432 (V): H 8.041 8.041 7.942 0.099 RESID 433 (S): HA 4.290 4.290 4.333 -0.043 RESID 433 (S): H 8.224 8.224 9.801 -1.577 RESID 434 (E): HA 3.984 3.984 4.299 -0.315 RESID 434 (E): H 8.645 8.645 7.991 0.654 RESID 435 (W): HA 5.037 5.037 5.356 -0.319 RESID 435 (W): H 8.057 8.057 7.628 0.429 RESID 436 (T): HA 4.335 4.335 4.541 -0.206 RESID 436 (T): H 9.304 9.304 9.167 0.137 RESID 437 (E): HA 4.186 4.186 4.601 -0.415 RESID 437 (E): H 8.369 8.369 8.430 -0.061 RESID 438 (Y): HA 4.370 4.370 4.526 -0.156 RESID 438 (Y): H 8.434 8.434 7.893 0.541 RESID 439 (K): HA 5.261 5.261 4.777 0.484 RESID 439 (K): H 8.009 8.009 8.561 -0.552 RESID 440 (T): HA 4.463 4.463 4.692 -0.229 RESID 440 (T): H 9.085 9.085 9.105 -0.020 RESID 441 (A): HA 3.971 3.971 4.033 -0.062 RESID 441 (A): H 9.049 9.049 8.738 0.311 RESID 442 (D): HA 4.469 4.469 4.575 -0.106 RESID 442 (D): H 7.881 7.881 7.983 -0.102 RESID 443 (G): H 7.818 7.818 8.633 -0.815 RESID 444 (K): HA 4.362 4.362 4.740 -0.378 RESID 444 (K): H 7.731 7.731 7.501 0.230 RESID 445 (T): HA 4.784 4.784 5.143 -0.359 RESID 445 (T): H 8.541 8.541 8.376 0.165 RESID 446 (Y): HA 4.476 4.476 4.107 0.369 RESID 446 (Y): H 8.543 8.543 8.529 0.014 RESID 447 (Y): HA 4.966 4.966 4.932 0.034 RESID 447 (Y): H 8.676 8.676 8.792 -0.116 RESID 448 (Y): HA 5.400 5.400 5.767 -0.367 RESID 448 (Y): H 9.194 9.194 9.257 -0.063 RESID 449 (N): HA 4.043 4.043 4.291 -0.248 RESID 449 (N): H 8.060 8.060 8.116 -0.056 RESID 450 (N): HA 4.054 4.054 4.293 -0.239 RESID 450 (N): H 8.328 8.328 8.397 -0.069 RESID 451 (R): HA 4.054 4.054 4.342 -0.288 RESID 451 (R): H 8.222 8.222 7.793 0.429 RESID 452 (T): HA 3.848 3.848 4.170 -0.322 RESID 452 (T): H 7.647 7.647 8.011 -0.364 RESID 453 (D): HA 3.421 3.421 4.211 -0.790 RESID 453 (D): H 7.729 7.729 7.593 0.136 RESID 454 (E): HA 4.134 4.134 4.789 -0.655 RESID 454 (E): H 7.021 7.021 7.585 -0.564 RESID 455 (S): HA 5.829 5.829 5.591 0.238 RESID 455 (S): H 8.320 8.320 8.477 -0.157 RESID 456 (T): HA 4.622 4.622 4.890 -0.268 RESID 456 (T): H 9.180 9.180 9.077 0.103 RESID 457 (W): HA 4.789 4.789 4.989 -0.200 RESID 457 (W): H 8.290 8.290 8.856 -0.566 RESID 458 (E): HA 4.174 4.174 4.580 -0.406 RESID 458 (E): H 7.974 7.974 7.637 0.337 RESID 459 (K): HA 2.505 2.505 3.747 -1.242 RESID 459 (K): H 8.211 8.211 8.416 -0.205 RESID 460 (P): HA 3.698 3.698 3.942 -0.244 RESID 461 (Q): HA 3.574 3.574 3.877 -0.303 RESID 461 (Q): H 8.351 8.351 8.680 -0.329 RESID 462 (E): HA 3.930 3.930 4.074 -0.144 RESID 462 (E): H 8.870 8.870 8.562 0.308 RESID 463 (L): HA 4.195 4.195 4.509 -0.314 RESID 463 (L): H 7.372 7.372 7.356 0.016 N HA C CA CB H RESID 430 (T): ----- -0.228 ----- ----- ----- -0.222 RESID 431 (A): ----- -0.078 ----- ----- ----- -0.381 RESID 432 (V): ----- -0.226 ----- ----- ----- 0.099 RESID 433 (S): ----- -0.043 ----- ----- ----- -1.577 RESID 434 (E): ----- -0.315 ----- ----- ----- 0.654 RESID 435 (W): ----- -0.319 ----- ----- ----- 0.429 RESID 436 (T): ----- -0.206 ----- ----- ----- 0.137 RESID 437 (E): ----- -0.415 ----- ----- ----- -0.061 RESID 438 (Y): ----- -0.156 ----- ----- ----- 0.541 RESID 439 (K): ----- 0.484 ----- ----- ----- -0.552 RESID 440 (T): ----- -0.229 ----- ----- ----- -0.020 RESID 441 (A): ----- -0.062 ----- ----- ----- 0.311 RESID 442 (D): ----- -0.106 ----- ----- ----- -0.102 RESID 443 (G): ----- ----- ----- ----- ----- -0.815 RESID 444 (K): ----- -0.378 ----- ----- ----- 0.230 RESID 445 (T): ----- -0.359 ----- ----- ----- 0.165 RESID 446 (Y): ----- 0.369 ----- ----- ----- 0.014 RESID 447 (Y): ----- 0.034 ----- ----- ----- -0.116 RESID 448 (Y): ----- -0.367 ----- ----- ----- -0.063 RESID 449 (N): ----- -0.248 ----- ----- ----- -0.056 RESID 450 (N): ----- -0.239 ----- ----- ----- -0.069 RESID 451 (R): ----- -0.288 ----- ----- ----- 0.429 RESID 452 (T): ----- -0.322 ----- ----- ----- -0.364 RESID 453 (D): ----- -0.790 ----- ----- ----- 0.136 RESID 454 (E): ----- -0.655 ----- ----- ----- -0.564 RESID 455 (S): ----- 0.238 ----- ----- ----- -0.157 RESID 456 (T): ----- -0.268 ----- ----- ----- 0.103 RESID 457 (W): ----- -0.200 ----- ----- ----- -0.566 RESID 458 (E): ----- -0.406 ----- ----- ----- 0.337 RESID 459 (K): ----- -1.242 ----- ----- ----- -0.205 RESID 460 (P): ----- -0.244 ----- ----- ----- ----- RESID 461 (Q): ----- -0.303 ----- ----- ----- -0.329 RESID 462 (E): ----- -0.144 ----- ----- ----- 0.308 RESID 463 (L): ----- -0.314 ----- ----- ----- 0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 36 Average Difference: 0.221 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 34 Average Difference: 0.073 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.734 -0.586 RESID 429 (A): H 8.090 8.090 8.202 -0.112 RESID 430 (T): HA 4.084 4.084 4.439 -0.355 RESID 430 (T): H 8.034 8.034 8.307 -0.273 RESID 431 (A): HA 4.149 4.149 4.763 -0.614 RESID 431 (A): H 8.170 8.170 8.553 -0.383 RESID 432 (V): HA 3.898 3.898 4.239 -0.341 RESID 432 (V): H 8.041 8.041 7.793 0.248 RESID 433 (S): HA 4.290 4.290 4.391 -0.101 RESID 433 (S): H 8.224 8.224 9.164 -0.940 RESID 434 (E): HA 3.984 3.984 4.289 -0.305 RESID 434 (E): H 8.645 8.645 8.121 0.524 RESID 435 (W): HA 5.037 5.037 5.392 -0.355 RESID 435 (W): H 8.057 8.057 7.587 0.470 RESID 436 (T): HA 4.335 4.335 4.722 -0.387 RESID 436 (T): H 9.304 9.304 9.210 0.094 RESID 437 (E): HA 4.186 4.186 4.861 -0.675 RESID 437 (E): H 8.369 8.369 8.228 0.141 RESID 438 (Y): HA 4.370 4.370 4.551 -0.181 RESID 438 (Y): H 8.434 8.434 8.009 0.425 RESID 439 (K): HA 5.261 5.261 4.802 0.459 RESID 439 (K): H 8.009 8.009 8.493 -0.484 RESID 440 (T): HA 4.463 4.463 4.661 -0.198 RESID 440 (T): H 9.085 9.085 9.226 -0.141 RESID 441 (A): HA 3.971 3.971 4.052 -0.081 RESID 441 (A): H 9.049 9.049 8.761 0.288 RESID 442 (D): HA 4.469 4.469 4.563 -0.094 RESID 442 (D): H 7.881 7.881 8.012 -0.131 RESID 443 (G): H 7.818 7.818 8.482 -0.664 RESID 444 (K): HA 4.362 4.362 4.741 -0.379 RESID 444 (K): H 7.731 7.731 7.656 0.075 RESID 445 (T): HA 4.784 4.784 5.183 -0.399 RESID 445 (T): H 8.541 8.541 8.466 0.075 RESID 446 (Y): HA 4.476 4.476 4.509 -0.033 RESID 446 (Y): H 8.543 8.543 8.445 0.098 RESID 447 (Y): HA 4.966 4.966 4.896 0.070 RESID 447 (Y): H 8.676 8.676 9.032 -0.356 RESID 448 (Y): HA 5.400 5.400 5.491 -0.091 RESID 448 (Y): H 9.194 9.194 9.456 -0.262 RESID 449 (N): HA 4.043 4.043 4.507 -0.464 RESID 449 (N): H 8.060 8.060 8.238 -0.178 RESID 450 (N): HA 4.054 4.054 4.676 -0.622 RESID 450 (N): H 8.328 8.328 8.414 -0.086 RESID 451 (R): HA 4.054 4.054 4.364 -0.310 RESID 451 (R): H 8.222 8.222 7.793 0.429 RESID 452 (T): HA 3.848 3.848 4.213 -0.365 RESID 452 (T): H 7.647 7.647 8.400 -0.753 RESID 453 (D): HA 3.421 3.421 4.122 -0.701 RESID 453 (D): H 7.729 7.729 7.732 -0.003 RESID 454 (E): HA 4.134 4.134 4.422 -0.288 RESID 454 (E): H 7.021 7.021 7.288 -0.267 RESID 455 (S): HA 5.829 5.829 5.267 0.562 RESID 455 (S): H 8.320 8.320 8.583 -0.263 RESID 456 (T): HA 4.622 4.622 4.878 -0.256 RESID 456 (T): H 9.180 9.180 9.216 -0.036 RESID 457 (W): HA 4.789 4.789 4.943 -0.154 RESID 457 (W): H 8.290 8.290 8.988 -0.698 RESID 458 (E): HA 4.174 4.174 4.543 -0.369 RESID 458 (E): H 7.974 7.974 7.675 0.299 RESID 459 (K): HA 2.505 2.505 3.754 -1.249 RESID 459 (K): H 8.211 8.211 8.396 -0.185 RESID 460 (P): HA 3.698 3.698 3.811 -0.113 RESID 461 (Q): HA 3.574 3.574 3.848 -0.274 RESID 461 (Q): H 8.351 8.351 8.583 -0.232 RESID 462 (E): HA 3.930 3.930 4.172 -0.242 RESID 462 (E): H 8.870 8.870 8.222 0.648 RESID 463 (L): HA 4.195 4.195 4.467 -0.272 RESID 463 (L): H 7.372 7.372 7.434 -0.062 N HA C CA CB H RESID 430 (T): ----- -0.355 ----- ----- ----- -0.273 RESID 431 (A): ----- -0.614 ----- ----- ----- -0.383 RESID 432 (V): ----- -0.341 ----- ----- ----- 0.248 RESID 433 (S): ----- -0.101 ----- ----- ----- -0.940 RESID 434 (E): ----- -0.305 ----- ----- ----- 0.524 RESID 435 (W): ----- -0.355 ----- ----- ----- 0.470 RESID 436 (T): ----- -0.387 ----- ----- ----- 0.094 RESID 437 (E): ----- -0.675 ----- ----- ----- 0.141 RESID 438 (Y): ----- -0.181 ----- ----- ----- 0.425 RESID 439 (K): ----- 0.459 ----- ----- ----- -0.484 RESID 440 (T): ----- -0.198 ----- ----- ----- -0.141 RESID 441 (A): ----- -0.081 ----- ----- ----- 0.288 RESID 442 (D): ----- -0.094 ----- ----- ----- -0.131 RESID 443 (G): ----- ----- ----- ----- ----- -0.664 RESID 444 (K): ----- -0.379 ----- ----- ----- 0.075 RESID 445 (T): ----- -0.399 ----- ----- ----- 0.075 RESID 446 (Y): ----- -0.033 ----- ----- ----- 0.098 RESID 447 (Y): ----- 0.070 ----- ----- ----- -0.356 RESID 448 (Y): ----- -0.091 ----- ----- ----- -0.262 RESID 449 (N): ----- -0.464 ----- ----- ----- -0.178 RESID 450 (N): ----- -0.622 ----- ----- ----- -0.086 RESID 451 (R): ----- -0.310 ----- ----- ----- 0.429 RESID 452 (T): ----- -0.365 ----- ----- ----- -0.753 RESID 453 (D): ----- -0.701 ----- ----- ----- -0.003 RESID 454 (E): ----- -0.288 ----- ----- ----- -0.267 RESID 455 (S): ----- 0.562 ----- ----- ----- -0.263 RESID 456 (T): ----- -0.256 ----- ----- ----- -0.036 RESID 457 (W): ----- -0.154 ----- ----- ----- -0.698 RESID 458 (E): ----- -0.369 ----- ----- ----- 0.299 RESID 459 (K): ----- -1.249 ----- ----- ----- -0.185 RESID 460 (P): ----- -0.113 ----- ----- ----- ----- RESID 461 (Q): ----- -0.274 ----- ----- ----- -0.232 RESID 462 (E): ----- -0.242 ----- ----- ----- 0.648 RESID 463 (L): ----- -0.272 ----- ----- ----- -0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 36 Average Difference: 0.264 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 34 Average Difference: 0.079 +/- 0.377 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.769 -0.621 RESID 429 (A): H 8.090 8.090 7.742 0.348 RESID 430 (T): HA 4.084 4.084 4.347 -0.263 RESID 430 (T): H 8.034 8.034 8.633 -0.599 RESID 431 (A): HA 4.149 4.149 4.235 -0.086 RESID 431 (A): H 8.170 8.170 8.202 -0.032 RESID 432 (V): HA 3.898 3.898 4.067 -0.169 RESID 432 (V): H 8.041 8.041 8.945 -0.904 RESID 433 (S): HA 4.290 4.290 4.113 0.177 RESID 433 (S): H 8.224 8.224 8.390 -0.166 RESID 434 (E): HA 3.984 3.984 4.289 -0.305 RESID 434 (E): H 8.645 8.645 8.171 0.474 RESID 435 (W): HA 5.037 5.037 5.014 0.023 RESID 435 (W): H 8.057 8.057 7.944 0.113 RESID 436 (T): HA 4.335 4.335 4.690 -0.355 RESID 436 (T): H 9.304 9.304 9.067 0.237 RESID 437 (E): HA 4.186 4.186 4.661 -0.475 RESID 437 (E): H 8.369 8.369 8.595 -0.226 RESID 438 (Y): HA 4.370 4.370 4.447 -0.077 RESID 438 (Y): H 8.434 8.434 8.218 0.216 RESID 439 (K): HA 5.261 5.261 5.370 -0.109 RESID 439 (K): H 8.009 8.009 8.401 -0.392 RESID 440 (T): HA 4.463 4.463 4.734 -0.271 RESID 440 (T): H 9.085 9.085 8.686 0.399 RESID 441 (A): HA 3.971 3.971 4.128 -0.157 RESID 441 (A): H 9.049 9.049 8.755 0.294 RESID 442 (D): HA 4.469 4.469 4.588 -0.119 RESID 442 (D): H 7.881 7.881 8.276 -0.395 RESID 443 (G): H 7.818 7.818 8.354 -0.536 RESID 444 (K): HA 4.362 4.362 4.840 -0.478 RESID 444 (K): H 7.731 7.731 7.608 0.123 RESID 445 (T): HA 4.784 4.784 4.754 0.030 RESID 445 (T): H 8.541 8.541 8.600 -0.059 RESID 446 (Y): HA 4.476 4.476 4.404 0.072 RESID 446 (Y): H 8.543 8.543 7.895 0.648 RESID 447 (Y): HA 4.966 4.966 5.180 -0.214 RESID 447 (Y): H 8.676 8.676 9.058 -0.382 RESID 448 (Y): HA 5.400 5.400 5.307 0.093 RESID 448 (Y): H 9.194 9.194 9.606 -0.412 RESID 449 (N): HA 4.043 4.043 4.675 -0.632 RESID 449 (N): H 8.060 8.060 8.387 -0.327 RESID 450 (N): HA 4.054 4.054 4.646 -0.592 RESID 450 (N): H 8.328 8.328 8.127 0.201 RESID 451 (R): HA 4.054 4.054 4.417 -0.363 RESID 451 (R): H 8.222 8.222 7.880 0.342 RESID 452 (T): HA 3.848 3.848 4.206 -0.358 RESID 452 (T): H 7.647 7.647 8.044 -0.397 RESID 453 (D): HA 3.421 3.421 4.116 -0.695 RESID 453 (D): H 7.729 7.729 7.720 0.009 RESID 454 (E): HA 4.134 4.134 4.530 -0.396 RESID 454 (E): H 7.021 7.021 7.220 -0.199 RESID 455 (S): HA 5.829 5.829 5.580 0.249 RESID 455 (S): H 8.320 8.320 8.540 -0.220 RESID 456 (T): HA 4.622 4.622 4.815 -0.193 RESID 456 (T): H 9.180 9.180 9.151 0.029 RESID 457 (W): HA 4.789 4.789 4.936 -0.147 RESID 457 (W): H 8.290 8.290 8.738 -0.448 RESID 458 (E): HA 4.174 4.174 4.677 -0.503 RESID 458 (E): H 7.974 7.974 7.695 0.279 RESID 459 (K): HA 2.505 2.505 4.066 -1.561 RESID 459 (K): H 8.211 8.211 8.487 -0.276 RESID 460 (P): HA 3.698 3.698 3.946 -0.248 RESID 461 (Q): HA 3.574 3.574 3.871 -0.297 RESID 461 (Q): H 8.351 8.351 8.694 -0.343 RESID 462 (E): HA 3.930 3.930 4.293 -0.363 RESID 462 (E): H 8.870 8.870 8.397 0.473 RESID 463 (L): HA 4.195 4.195 4.687 -0.492 RESID 463 (L): H 7.372 7.372 8.049 -0.677 N HA C CA CB H RESID 430 (T): ----- -0.263 ----- ----- ----- -0.599 RESID 431 (A): ----- -0.086 ----- ----- ----- -0.032 RESID 432 (V): ----- -0.169 ----- ----- ----- -0.904 RESID 433 (S): ----- 0.177 ----- ----- ----- -0.166 RESID 434 (E): ----- -0.305 ----- ----- ----- 0.474 RESID 435 (W): ----- 0.023 ----- ----- ----- 0.113 RESID 436 (T): ----- -0.355 ----- ----- ----- 0.237 RESID 437 (E): ----- -0.475 ----- ----- ----- -0.226 RESID 438 (Y): ----- -0.077 ----- ----- ----- 0.216 RESID 439 (K): ----- -0.109 ----- ----- ----- -0.392 RESID 440 (T): ----- -0.271 ----- ----- ----- 0.399 RESID 441 (A): ----- -0.157 ----- ----- ----- 0.294 RESID 442 (D): ----- -0.119 ----- ----- ----- -0.395 RESID 443 (G): ----- ----- ----- ----- ----- -0.536 RESID 444 (K): ----- -0.478 ----- ----- ----- 0.123 RESID 445 (T): ----- 0.030 ----- ----- ----- -0.059 RESID 446 (Y): ----- 0.072 ----- ----- ----- 0.648 RESID 447 (Y): ----- -0.214 ----- ----- ----- -0.382 RESID 448 (Y): ----- 0.093 ----- ----- ----- -0.412 RESID 449 (N): ----- -0.632 ----- ----- ----- -0.327 RESID 450 (N): ----- -0.592 ----- ----- ----- 0.201 RESID 451 (R): ----- -0.363 ----- ----- ----- 0.342 RESID 452 (T): ----- -0.358 ----- ----- ----- -0.397 RESID 453 (D): ----- -0.695 ----- ----- ----- 0.009 RESID 454 (E): ----- -0.396 ----- ----- ----- -0.199 RESID 455 (S): ----- 0.249 ----- ----- ----- -0.220 RESID 456 (T): ----- -0.193 ----- ----- ----- 0.029 RESID 457 (W): ----- -0.147 ----- ----- ----- -0.448 RESID 458 (E): ----- -0.503 ----- ----- ----- 0.279 RESID 459 (K): ----- -1.561 ----- ----- ----- -0.276 RESID 460 (P): ----- -0.248 ----- ----- ----- ----- RESID 461 (Q): ----- -0.297 ----- ----- ----- -0.343 RESID 462 (E): ----- -0.363 ----- ----- ----- 0.473 RESID 463 (L): ----- -0.492 ----- ----- ----- -0.677 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 36 Average Difference: 0.266 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 34 Average Difference: 0.083 +/- 0.379 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.811 -0.663 RESID 429 (A): H 8.090 8.090 8.206 -0.116 RESID 430 (T): HA 4.084 4.084 3.883 0.201 RESID 430 (T): H 8.034 8.034 8.858 -0.824 RESID 431 (A): HA 4.149 4.149 4.626 -0.477 RESID 431 (A): H 8.170 8.170 7.951 0.219 RESID 432 (V): HA 3.898 3.898 4.301 -0.403 RESID 432 (V): H 8.041 8.041 7.658 0.383 RESID 433 (S): HA 4.290 4.290 4.193 0.097 RESID 433 (S): H 8.224 8.224 9.023 -0.799 RESID 434 (E): HA 3.984 3.984 4.150 -0.166 RESID 434 (E): H 8.645 8.645 8.391 0.254 RESID 435 (W): HA 5.037 5.037 5.371 -0.334 RESID 435 (W): H 8.057 8.057 7.925 0.132 RESID 436 (T): HA 4.335 4.335 4.633 -0.298 RESID 436 (T): H 9.304 9.304 9.025 0.279 RESID 437 (E): HA 4.186 4.186 4.838 -0.652 RESID 437 (E): H 8.369 8.369 8.466 -0.097 RESID 438 (Y): HA 4.370 4.370 4.527 -0.157 RESID 438 (Y): H 8.434 8.434 8.405 0.029 RESID 439 (K): HA 5.261 5.261 4.847 0.414 RESID 439 (K): H 8.009 8.009 8.479 -0.470 RESID 440 (T): HA 4.463 4.463 4.698 -0.235 RESID 440 (T): H 9.085 9.085 9.160 -0.075 RESID 441 (A): HA 3.971 3.971 4.053 -0.082 RESID 441 (A): H 9.049 9.049 8.775 0.274 RESID 442 (D): HA 4.469 4.469 4.556 -0.087 RESID 442 (D): H 7.881 7.881 7.976 -0.095 RESID 443 (G): H 7.818 7.818 8.647 -0.829 RESID 444 (K): HA 4.362 4.362 4.779 -0.417 RESID 444 (K): H 7.731 7.731 7.615 0.116 RESID 445 (T): HA 4.784 4.784 5.459 -0.675 RESID 445 (T): H 8.541 8.541 8.572 -0.031 RESID 446 (Y): HA 4.476 4.476 4.427 0.049 RESID 446 (Y): H 8.543 8.543 8.437 0.106 RESID 447 (Y): HA 4.966 4.966 5.255 -0.289 RESID 447 (Y): H 8.676 8.676 9.018 -0.342 RESID 448 (Y): HA 5.400 5.400 5.514 -0.114 RESID 448 (Y): H 9.194 9.194 9.522 -0.328 RESID 449 (N): HA 4.043 4.043 4.872 -0.829 RESID 449 (N): H 8.060 8.060 8.244 -0.184 RESID 450 (N): HA 4.054 4.054 4.723 -0.669 RESID 450 (N): H 8.328 8.328 8.280 0.048 RESID 451 (R): HA 4.054 4.054 4.388 -0.334 RESID 451 (R): H 8.222 8.222 7.872 0.350 RESID 452 (T): HA 3.848 3.848 4.182 -0.334 RESID 452 (T): H 7.647 7.647 8.148 -0.501 RESID 453 (D): HA 3.421 3.421 4.115 -0.694 RESID 453 (D): H 7.729 7.729 7.653 0.076 RESID 454 (E): HA 4.134 4.134 4.548 -0.414 RESID 454 (E): H 7.021 7.021 7.426 -0.405 RESID 455 (S): HA 5.829 5.829 5.561 0.268 RESID 455 (S): H 8.320 8.320 8.273 0.047 RESID 456 (T): HA 4.622 4.622 4.809 -0.187 RESID 456 (T): H 9.180 9.180 9.173 0.007 RESID 457 (W): HA 4.789 4.789 4.792 -0.003 RESID 457 (W): H 8.290 8.290 8.749 -0.459 RESID 458 (E): HA 4.174 4.174 4.418 -0.244 RESID 458 (E): H 7.974 7.974 7.960 0.014 RESID 459 (K): HA 2.505 2.505 3.789 -1.284 RESID 459 (K): H 8.211 8.211 8.446 -0.235 RESID 460 (P): HA 3.698 3.698 3.949 -0.251 RESID 461 (Q): HA 3.574 3.574 3.981 -0.407 RESID 461 (Q): H 8.351 8.351 8.600 -0.249 RESID 462 (E): HA 3.930 3.930 4.181 -0.251 RESID 462 (E): H 8.870 8.870 8.456 0.414 RESID 463 (L): HA 4.195 4.195 4.474 -0.279 RESID 463 (L): H 7.372 7.372 7.543 -0.171 N HA C CA CB H RESID 430 (T): ----- 0.201 ----- ----- ----- -0.824 RESID 431 (A): ----- -0.477 ----- ----- ----- 0.219 RESID 432 (V): ----- -0.403 ----- ----- ----- 0.383 RESID 433 (S): ----- 0.097 ----- ----- ----- -0.799 RESID 434 (E): ----- -0.166 ----- ----- ----- 0.254 RESID 435 (W): ----- -0.334 ----- ----- ----- 0.132 RESID 436 (T): ----- -0.298 ----- ----- ----- 0.279 RESID 437 (E): ----- -0.652 ----- ----- ----- -0.097 RESID 438 (Y): ----- -0.157 ----- ----- ----- 0.029 RESID 439 (K): ----- 0.414 ----- ----- ----- -0.470 RESID 440 (T): ----- -0.235 ----- ----- ----- -0.075 RESID 441 (A): ----- -0.082 ----- ----- ----- 0.274 RESID 442 (D): ----- -0.087 ----- ----- ----- -0.095 RESID 443 (G): ----- ----- ----- ----- ----- -0.829 RESID 444 (K): ----- -0.417 ----- ----- ----- 0.116 RESID 445 (T): ----- -0.675 ----- ----- ----- -0.031 RESID 446 (Y): ----- 0.049 ----- ----- ----- 0.106 RESID 447 (Y): ----- -0.289 ----- ----- ----- -0.342 RESID 448 (Y): ----- -0.114 ----- ----- ----- -0.328 RESID 449 (N): ----- -0.829 ----- ----- ----- -0.184 RESID 450 (N): ----- -0.669 ----- ----- ----- 0.048 RESID 451 (R): ----- -0.334 ----- ----- ----- 0.350 RESID 452 (T): ----- -0.334 ----- ----- ----- -0.501 RESID 453 (D): ----- -0.694 ----- ----- ----- 0.076 RESID 454 (E): ----- -0.414 ----- ----- ----- -0.405 RESID 455 (S): ----- 0.268 ----- ----- ----- 0.047 RESID 456 (T): ----- -0.187 ----- ----- ----- 0.007 RESID 457 (W): ----- -0.003 ----- ----- ----- -0.459 RESID 458 (E): ----- -0.244 ----- ----- ----- 0.014 RESID 459 (K): ----- -1.284 ----- ----- ----- -0.235 RESID 460 (P): ----- -0.251 ----- ----- ----- ----- RESID 461 (Q): ----- -0.407 ----- ----- ----- -0.249 RESID 462 (E): ----- -0.251 ----- ----- ----- 0.414 RESID 463 (L): ----- -0.279 ----- ----- ----- -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 36 Average Difference: 0.275 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 34 Average Difference: 0.102 +/- 0.335 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.428 -0.280 RESID 429 (A): H 8.090 8.090 8.438 -0.348 RESID 430 (T): HA 4.084 4.084 4.074 0.010 RESID 430 (T): H 8.034 8.034 8.371 -0.337 RESID 431 (A): HA 4.149 4.149 4.519 -0.370 RESID 431 (A): H 8.170 8.170 8.359 -0.189 RESID 432 (V): HA 3.898 3.898 4.475 -0.577 RESID 432 (V): H 8.041 8.041 7.668 0.373 RESID 433 (S): HA 4.290 4.290 4.310 -0.020 RESID 433 (S): H 8.224 8.224 9.121 -0.897 RESID 434 (E): HA 3.984 3.984 4.351 -0.367 RESID 434 (E): H 8.645 8.645 8.051 0.594 RESID 435 (W): HA 5.037 5.037 5.286 -0.249 RESID 435 (W): H 8.057 8.057 7.816 0.241 RESID 436 (T): HA 4.335 4.335 4.681 -0.346 RESID 436 (T): H 9.304 9.304 9.133 0.171 RESID 437 (E): HA 4.186 4.186 4.786 -0.600 RESID 437 (E): H 8.369 8.369 8.510 -0.141 RESID 438 (Y): HA 4.370 4.370 4.500 -0.130 RESID 438 (Y): H 8.434 8.434 8.298 0.136 RESID 439 (K): HA 5.261 5.261 5.295 -0.034 RESID 439 (K): H 8.009 8.009 8.436 -0.427 RESID 440 (T): HA 4.463 4.463 4.744 -0.281 RESID 440 (T): H 9.085 9.085 9.169 -0.084 RESID 441 (A): HA 3.971 3.971 4.195 -0.224 RESID 441 (A): H 9.049 9.049 8.717 0.332 RESID 442 (D): HA 4.469 4.469 4.607 -0.138 RESID 442 (D): H 7.881 7.881 7.747 0.134 RESID 443 (G): H 7.818 7.818 8.084 -0.266 RESID 444 (K): HA 4.362 4.362 4.768 -0.406 RESID 444 (K): H 7.731 7.731 7.672 0.059 RESID 445 (T): HA 4.784 4.784 5.269 -0.485 RESID 445 (T): H 8.541 8.541 8.605 -0.064 RESID 446 (Y): HA 4.476 4.476 4.398 0.078 RESID 446 (Y): H 8.543 8.543 8.402 0.141 RESID 447 (Y): HA 4.966 4.966 5.342 -0.376 RESID 447 (Y): H 8.676 8.676 8.636 0.040 RESID 448 (Y): HA 5.400 5.400 5.102 0.298 RESID 448 (Y): H 9.194 9.194 9.617 -0.423 RESID 449 (N): HA 4.043 4.043 4.842 -0.799 RESID 449 (N): H 8.060 8.060 8.319 -0.259 RESID 450 (N): HA 4.054 4.054 4.705 -0.651 RESID 450 (N): H 8.328 8.328 8.712 -0.384 RESID 451 (R): HA 4.054 4.054 4.391 -0.337 RESID 451 (R): H 8.222 8.222 7.937 0.285 RESID 452 (T): HA 3.848 3.848 4.202 -0.354 RESID 452 (T): H 7.647 7.647 7.585 0.062 RESID 453 (D): HA 3.421 3.421 4.185 -0.764 RESID 453 (D): H 7.729 7.729 7.889 -0.160 RESID 454 (E): HA 4.134 4.134 4.493 -0.359 RESID 454 (E): H 7.021 7.021 7.396 -0.375 RESID 455 (S): HA 5.829 5.829 5.444 0.385 RESID 455 (S): H 8.320 8.320 8.522 -0.202 RESID 456 (T): HA 4.622 4.622 4.865 -0.243 RESID 456 (T): H 9.180 9.180 9.223 -0.043 RESID 457 (W): HA 4.789 4.789 4.863 -0.074 RESID 457 (W): H 8.290 8.290 8.959 -0.669 RESID 458 (E): HA 4.174 4.174 4.420 -0.246 RESID 458 (E): H 7.974 7.974 7.564 0.410 RESID 459 (K): HA 2.505 2.505 3.725 -1.220 RESID 459 (K): H 8.211 8.211 8.386 -0.175 RESID 460 (P): HA 3.698 3.698 4.011 -0.313 RESID 461 (Q): HA 3.574 3.574 3.891 -0.317 RESID 461 (Q): H 8.351 8.351 8.613 -0.262 RESID 462 (E): HA 3.930 3.930 4.132 -0.202 RESID 462 (E): H 8.870 8.870 8.542 0.328 RESID 463 (L): HA 4.195 4.195 4.436 -0.241 RESID 463 (L): H 7.372 7.372 7.538 -0.166 N HA C CA CB H RESID 430 (T): ----- 0.010 ----- ----- ----- -0.337 RESID 431 (A): ----- -0.370 ----- ----- ----- -0.189 RESID 432 (V): ----- -0.577 ----- ----- ----- 0.373 RESID 433 (S): ----- -0.020 ----- ----- ----- -0.897 RESID 434 (E): ----- -0.367 ----- ----- ----- 0.594 RESID 435 (W): ----- -0.249 ----- ----- ----- 0.241 RESID 436 (T): ----- -0.346 ----- ----- ----- 0.171 RESID 437 (E): ----- -0.600 ----- ----- ----- -0.141 RESID 438 (Y): ----- -0.130 ----- ----- ----- 0.136 RESID 439 (K): ----- -0.034 ----- ----- ----- -0.427 RESID 440 (T): ----- -0.281 ----- ----- ----- -0.084 RESID 441 (A): ----- -0.224 ----- ----- ----- 0.332 RESID 442 (D): ----- -0.138 ----- ----- ----- 0.134 RESID 443 (G): ----- ----- ----- ----- ----- -0.266 RESID 444 (K): ----- -0.406 ----- ----- ----- 0.059 RESID 445 (T): ----- -0.485 ----- ----- ----- -0.064 RESID 446 (Y): ----- 0.078 ----- ----- ----- 0.141 RESID 447 (Y): ----- -0.376 ----- ----- ----- 0.040 RESID 448 (Y): ----- 0.298 ----- ----- ----- -0.423 RESID 449 (N): ----- -0.799 ----- ----- ----- -0.259 RESID 450 (N): ----- -0.651 ----- ----- ----- -0.384 RESID 451 (R): ----- -0.337 ----- ----- ----- 0.285 RESID 452 (T): ----- -0.354 ----- ----- ----- 0.062 RESID 453 (D): ----- -0.764 ----- ----- ----- -0.160 RESID 454 (E): ----- -0.359 ----- ----- ----- -0.375 RESID 455 (S): ----- 0.385 ----- ----- ----- -0.202 RESID 456 (T): ----- -0.243 ----- ----- ----- -0.043 RESID 457 (W): ----- -0.074 ----- ----- ----- -0.669 RESID 458 (E): ----- -0.246 ----- ----- ----- 0.410 RESID 459 (K): ----- -1.220 ----- ----- ----- -0.175 RESID 460 (P): ----- -0.313 ----- ----- ----- ----- RESID 461 (Q): ----- -0.317 ----- ----- ----- -0.262 RESID 462 (E): ----- -0.202 ----- ----- ----- 0.328 RESID 463 (L): ----- -0.241 ----- ----- ----- -0.166 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 36 Average Difference: 0.279 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 34 Average Difference: 0.075 +/- 0.323 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.224 -0.076 RESID 429 (A): H 8.090 8.090 8.269 -0.179 RESID 430 (T): HA 4.084 4.084 4.388 -0.304 RESID 430 (T): H 8.034 8.034 8.292 -0.258 RESID 431 (A): HA 4.149 4.149 4.236 -0.087 RESID 431 (A): H 8.170 8.170 8.466 -0.296 RESID 432 (V): HA 3.898 3.898 4.362 -0.464 RESID 432 (V): H 8.041 8.041 9.140 -1.099 RESID 433 (S): HA 4.290 4.290 4.108 0.182 RESID 433 (S): H 8.224 8.224 8.353 -0.129 RESID 434 (E): HA 3.984 3.984 4.288 -0.304 RESID 434 (E): H 8.645 8.645 7.915 0.730 RESID 435 (W): HA 5.037 5.037 5.509 -0.472 RESID 435 (W): H 8.057 8.057 7.533 0.524 RESID 436 (T): HA 4.335 4.335 4.669 -0.334 RESID 436 (T): H 9.304 9.304 9.213 0.091 RESID 437 (E): HA 4.186 4.186 5.167 -0.981 RESID 437 (E): H 8.369 8.369 8.338 0.031 RESID 438 (Y): HA 4.370 4.370 4.538 -0.168 RESID 438 (Y): H 8.434 8.434 8.157 0.277 RESID 439 (K): HA 5.261 5.261 4.910 0.351 RESID 439 (K): H 8.009 8.009 8.473 -0.464 RESID 440 (T): HA 4.463 4.463 4.737 -0.274 RESID 440 (T): H 9.085 9.085 9.070 0.015 RESID 441 (A): HA 3.971 3.971 4.033 -0.062 RESID 441 (A): H 9.049 9.049 8.792 0.257 RESID 442 (D): HA 4.469 4.469 4.566 -0.097 RESID 442 (D): H 7.881 7.881 7.948 -0.067 RESID 443 (G): H 7.818 7.818 8.446 -0.628 RESID 444 (K): HA 4.362 4.362 4.738 -0.376 RESID 444 (K): H 7.731 7.731 7.760 -0.029 RESID 445 (T): HA 4.784 4.784 5.057 -0.273 RESID 445 (T): H 8.541 8.541 8.419 0.122 RESID 446 (Y): HA 4.476 4.476 4.405 0.071 RESID 446 (Y): H 8.543 8.543 8.359 0.184 RESID 447 (Y): HA 4.966 4.966 5.139 -0.173 RESID 447 (Y): H 8.676 8.676 8.966 -0.290 RESID 448 (Y): HA 5.400 5.400 5.653 -0.253 RESID 448 (Y): H 9.194 9.194 9.647 -0.453 RESID 449 (N): HA 4.043 4.043 4.482 -0.439 RESID 449 (N): H 8.060 8.060 8.151 -0.091 RESID 450 (N): HA 4.054 4.054 4.144 -0.090 RESID 450 (N): H 8.328 8.328 8.112 0.216 RESID 451 (R): HA 4.054 4.054 4.309 -0.255 RESID 451 (R): H 8.222 8.222 7.693 0.529 RESID 452 (T): HA 3.848 3.848 4.242 -0.394 RESID 452 (T): H 7.647 7.647 7.918 -0.271 RESID 453 (D): HA 3.421 3.421 4.332 -0.911 RESID 453 (D): H 7.729 7.729 7.688 0.041 RESID 454 (E): HA 4.134 4.134 4.675 -0.541 RESID 454 (E): H 7.021 7.021 7.423 -0.402 RESID 455 (S): HA 5.829 5.829 5.630 0.199 RESID 455 (S): H 8.320 8.320 8.705 -0.385 RESID 456 (T): HA 4.622 4.622 4.807 -0.185 RESID 456 (T): H 9.180 9.180 9.181 -0.001 RESID 457 (W): HA 4.789 4.789 4.886 -0.097 RESID 457 (W): H 8.290 8.290 8.768 -0.478 RESID 458 (E): HA 4.174 4.174 4.511 -0.337 RESID 458 (E): H 7.974 7.974 7.666 0.308 RESID 459 (K): HA 2.505 2.505 4.222 -1.717 RESID 459 (K): H 8.211 8.211 8.474 -0.263 RESID 460 (P): HA 3.698 3.698 3.580 0.118 RESID 461 (Q): HA 3.574 3.574 3.975 -0.401 RESID 461 (Q): H 8.351 8.351 8.650 -0.299 RESID 462 (E): HA 3.930 3.930 4.252 -0.322 RESID 462 (E): H 8.870 8.870 8.286 0.584 RESID 463 (L): HA 4.195 4.195 4.341 -0.146 RESID 463 (L): H 7.372 7.372 7.634 -0.262 N HA C CA CB H RESID 430 (T): ----- -0.304 ----- ----- ----- -0.258 RESID 431 (A): ----- -0.087 ----- ----- ----- -0.296 RESID 432 (V): ----- -0.464 ----- ----- ----- -1.099 RESID 433 (S): ----- 0.182 ----- ----- ----- -0.129 RESID 434 (E): ----- -0.304 ----- ----- ----- 0.730 RESID 435 (W): ----- -0.472 ----- ----- ----- 0.524 RESID 436 (T): ----- -0.334 ----- ----- ----- 0.091 RESID 437 (E): ----- -0.981 ----- ----- ----- 0.031 RESID 438 (Y): ----- -0.168 ----- ----- ----- 0.277 RESID 439 (K): ----- 0.351 ----- ----- ----- -0.464 RESID 440 (T): ----- -0.274 ----- ----- ----- 0.015 RESID 441 (A): ----- -0.062 ----- ----- ----- 0.257 RESID 442 (D): ----- -0.097 ----- ----- ----- -0.067 RESID 443 (G): ----- ----- ----- ----- ----- -0.628 RESID 444 (K): ----- -0.376 ----- ----- ----- -0.029 RESID 445 (T): ----- -0.273 ----- ----- ----- 0.122 RESID 446 (Y): ----- 0.071 ----- ----- ----- 0.184 RESID 447 (Y): ----- -0.173 ----- ----- ----- -0.290 RESID 448 (Y): ----- -0.253 ----- ----- ----- -0.453 RESID 449 (N): ----- -0.439 ----- ----- ----- -0.091 RESID 450 (N): ----- -0.090 ----- ----- ----- 0.216 RESID 451 (R): ----- -0.255 ----- ----- ----- 0.529 RESID 452 (T): ----- -0.394 ----- ----- ----- -0.271 RESID 453 (D): ----- -0.911 ----- ----- ----- 0.041 RESID 454 (E): ----- -0.541 ----- ----- ----- -0.402 RESID 455 (S): ----- 0.199 ----- ----- ----- -0.385 RESID 456 (T): ----- -0.185 ----- ----- ----- -0.001 RESID 457 (W): ----- -0.097 ----- ----- ----- -0.478 RESID 458 (E): ----- -0.337 ----- ----- ----- 0.308 RESID 459 (K): ----- -1.717 ----- ----- ----- -0.263 RESID 460 (P): ----- 0.118 ----- ----- ----- ----- RESID 461 (Q): ----- -0.401 ----- ----- ----- -0.299 RESID 462 (E): ----- -0.322 ----- ----- ----- 0.584 RESID 463 (L): ----- -0.146 ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 36 Average Difference: 0.261 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 34 Average Difference: 0.072 +/- 0.380 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.678 -0.530 RESID 429 (A): H 8.090 8.090 8.317 -0.227 RESID 430 (T): HA 4.084 4.084 3.973 0.111 RESID 430 (T): H 8.034 8.034 8.659 -0.625 RESID 431 (A): HA 4.149 4.149 4.616 -0.467 RESID 431 (A): H 8.170 8.170 7.712 0.458 RESID 432 (V): HA 3.898 3.898 4.655 -0.757 RESID 432 (V): H 8.041 8.041 8.342 -0.301 RESID 433 (S): HA 4.290 4.290 4.180 0.110 RESID 433 (S): H 8.224 8.224 10.171 -1.947 RESID 434 (E): HA 3.984 3.984 4.044 -0.060 RESID 434 (E): H 8.645 8.645 8.489 0.156 RESID 435 (W): HA 5.037 5.037 5.191 -0.154 RESID 435 (W): H 8.057 8.057 7.563 0.494 RESID 436 (T): HA 4.335 4.335 4.502 -0.167 RESID 436 (T): H 9.304 9.304 9.020 0.284 RESID 437 (E): HA 4.186 4.186 4.340 -0.154 RESID 437 (E): H 8.369 8.369 8.470 -0.101 RESID 438 (Y): HA 4.370 4.370 4.516 -0.146 RESID 438 (Y): H 8.434 8.434 7.911 0.523 RESID 439 (K): HA 5.261 5.261 4.877 0.384 RESID 439 (K): H 8.009 8.009 8.415 -0.406 RESID 440 (T): HA 4.463 4.463 4.683 -0.220 RESID 440 (T): H 9.085 9.085 8.897 0.188 RESID 441 (A): HA 3.971 3.971 4.026 -0.055 RESID 441 (A): H 9.049 9.049 8.753 0.296 RESID 442 (D): HA 4.469 4.469 4.561 -0.092 RESID 442 (D): H 7.881 7.881 8.113 -0.232 RESID 443 (G): H 7.818 7.818 8.400 -0.582 RESID 444 (K): HA 4.362 4.362 4.748 -0.386 RESID 444 (K): H 7.731 7.731 7.951 -0.220 RESID 445 (T): HA 4.784 4.784 5.198 -0.414 RESID 445 (T): H 8.541 8.541 8.401 0.140 RESID 446 (Y): HA 4.476 4.476 4.419 0.057 RESID 446 (Y): H 8.543 8.543 8.371 0.172 RESID 447 (Y): HA 4.966 4.966 5.107 -0.141 RESID 447 (Y): H 8.676 8.676 8.931 -0.255 RESID 448 (Y): HA 5.400 5.400 5.283 0.117 RESID 448 (Y): H 9.194 9.194 9.270 -0.076 RESID 449 (N): HA 4.043 4.043 4.592 -0.549 RESID 449 (N): H 8.060 8.060 8.509 -0.449 RESID 450 (N): HA 4.054 4.054 4.067 -0.013 RESID 450 (N): H 8.328 8.328 8.277 0.051 RESID 451 (R): HA 4.054 4.054 4.333 -0.279 RESID 451 (R): H 8.222 8.222 7.721 0.501 RESID 452 (T): HA 3.848 3.848 4.199 -0.351 RESID 452 (T): H 7.647 7.647 7.607 0.040 RESID 453 (D): HA 3.421 3.421 4.349 -0.928 RESID 453 (D): H 7.729 7.729 7.827 -0.098 RESID 454 (E): HA 4.134 4.134 4.798 -0.664 RESID 454 (E): H 7.021 7.021 7.497 -0.476 RESID 455 (S): HA 5.829 5.829 5.600 0.229 RESID 455 (S): H 8.320 8.320 8.770 -0.450 RESID 456 (T): HA 4.622 4.622 4.863 -0.241 RESID 456 (T): H 9.180 9.180 9.343 -0.163 RESID 457 (W): HA 4.789 4.789 4.836 -0.047 RESID 457 (W): H 8.290 8.290 8.879 -0.589 RESID 458 (E): HA 4.174 4.174 4.409 -0.235 RESID 458 (E): H 7.974 7.974 7.918 0.056 RESID 459 (K): HA 2.505 2.505 3.997 -1.492 RESID 459 (K): H 8.211 8.211 8.394 -0.183 RESID 460 (P): HA 3.698 3.698 3.789 -0.091 RESID 461 (Q): HA 3.574 3.574 4.036 -0.462 RESID 461 (Q): H 8.351 8.351 8.611 -0.260 RESID 462 (E): HA 3.930 3.930 4.268 -0.338 RESID 462 (E): H 8.870 8.870 8.161 0.709 RESID 463 (L): HA 4.195 4.195 4.475 -0.280 RESID 463 (L): H 7.372 7.372 7.651 -0.279 N HA C CA CB H RESID 430 (T): ----- 0.111 ----- ----- ----- -0.625 RESID 431 (A): ----- -0.467 ----- ----- ----- 0.458 RESID 432 (V): ----- -0.757 ----- ----- ----- -0.301 RESID 433 (S): ----- 0.110 ----- ----- ----- -1.947 RESID 434 (E): ----- -0.060 ----- ----- ----- 0.156 RESID 435 (W): ----- -0.154 ----- ----- ----- 0.494 RESID 436 (T): ----- -0.167 ----- ----- ----- 0.284 RESID 437 (E): ----- -0.154 ----- ----- ----- -0.101 RESID 438 (Y): ----- -0.146 ----- ----- ----- 0.523 RESID 439 (K): ----- 0.384 ----- ----- ----- -0.406 RESID 440 (T): ----- -0.220 ----- ----- ----- 0.188 RESID 441 (A): ----- -0.055 ----- ----- ----- 0.296 RESID 442 (D): ----- -0.092 ----- ----- ----- -0.232 RESID 443 (G): ----- ----- ----- ----- ----- -0.582 RESID 444 (K): ----- -0.386 ----- ----- ----- -0.220 RESID 445 (T): ----- -0.414 ----- ----- ----- 0.140 RESID 446 (Y): ----- 0.057 ----- ----- ----- 0.172 RESID 447 (Y): ----- -0.141 ----- ----- ----- -0.255 RESID 448 (Y): ----- 0.117 ----- ----- ----- -0.076 RESID 449 (N): ----- -0.549 ----- ----- ----- -0.449 RESID 450 (N): ----- -0.013 ----- ----- ----- 0.051 RESID 451 (R): ----- -0.279 ----- ----- ----- 0.501 RESID 452 (T): ----- -0.351 ----- ----- ----- 0.040 RESID 453 (D): ----- -0.928 ----- ----- ----- -0.098 RESID 454 (E): ----- -0.664 ----- ----- ----- -0.476 RESID 455 (S): ----- 0.229 ----- ----- ----- -0.450 RESID 456 (T): ----- -0.241 ----- ----- ----- -0.163 RESID 457 (W): ----- -0.047 ----- ----- ----- -0.589 RESID 458 (E): ----- -0.235 ----- ----- ----- 0.056 RESID 459 (K): ----- -1.492 ----- ----- ----- -0.183 RESID 460 (P): ----- -0.091 ----- ----- ----- ----- RESID 461 (Q): ----- -0.462 ----- ----- ----- -0.260 RESID 462 (E): ----- -0.338 ----- ----- ----- 0.709 RESID 463 (L): ----- -0.280 ----- ----- ----- -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 36 Average Difference: 0.237 +/- 0.359 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: 0.484 ppm Count: 34 Average Difference: 0.113 +/- 0.478 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.827 -0.679 RESID 429 (A): H 8.090 8.090 8.348 -0.258 RESID 430 (T): HA 4.084 4.084 3.939 0.145 RESID 430 (T): H 8.034 8.034 8.422 -0.388 RESID 431 (A): HA 4.149 4.149 4.628 -0.479 RESID 431 (A): H 8.170 8.170 7.519 0.651 RESID 432 (V): HA 3.898 3.898 4.469 -0.571 RESID 432 (V): H 8.041 8.041 8.281 -0.240 RESID 433 (S): HA 4.290 4.290 4.114 0.176 RESID 433 (S): H 8.224 8.224 9.739 -1.515 RESID 434 (E): HA 3.984 3.984 4.031 -0.047 RESID 434 (E): H 8.645 8.645 7.928 0.717 RESID 435 (W): HA 5.037 5.037 5.249 -0.212 RESID 435 (W): H 8.057 8.057 7.645 0.412 RESID 436 (T): HA 4.335 4.335 4.577 -0.242 RESID 436 (T): H 9.304 9.304 8.879 0.425 RESID 437 (E): HA 4.186 4.186 4.628 -0.442 RESID 437 (E): H 8.369 8.369 8.460 -0.091 RESID 438 (Y): HA 4.370 4.370 4.531 -0.161 RESID 438 (Y): H 8.434 8.434 7.811 0.623 RESID 439 (K): HA 5.261 5.261 4.774 0.487 RESID 439 (K): H 8.009 8.009 8.560 -0.551 RESID 440 (T): HA 4.463 4.463 4.716 -0.253 RESID 440 (T): H 9.085 9.085 9.078 0.007 RESID 441 (A): HA 3.971 3.971 4.058 -0.087 RESID 441 (A): H 9.049 9.049 8.798 0.251 RESID 442 (D): HA 4.469 4.469 4.558 -0.089 RESID 442 (D): H 7.881 7.881 7.951 -0.070 RESID 443 (G): H 7.818 7.818 8.669 -0.851 RESID 444 (K): HA 4.362 4.362 4.735 -0.373 RESID 444 (K): H 7.731 7.731 7.685 0.046 RESID 445 (T): HA 4.784 4.784 5.182 -0.398 RESID 445 (T): H 8.541 8.541 8.378 0.163 RESID 446 (Y): HA 4.476 4.476 4.069 0.407 RESID 446 (Y): H 8.543 8.543 8.452 0.091 RESID 447 (Y): HA 4.966 4.966 5.179 -0.213 RESID 447 (Y): H 8.676 8.676 8.314 0.362 RESID 448 (Y): HA 5.400 5.400 5.221 0.179 RESID 448 (Y): H 9.194 9.194 8.922 0.272 RESID 449 (N): HA 4.043 4.043 4.757 -0.714 RESID 449 (N): H 8.060 8.060 8.317 -0.257 RESID 450 (N): HA 4.054 4.054 4.208 -0.154 RESID 450 (N): H 8.328 8.328 7.994 0.334 RESID 451 (R): HA 4.054 4.054 4.318 -0.264 RESID 451 (R): H 8.222 8.222 7.700 0.522 RESID 452 (T): HA 3.848 3.848 4.189 -0.341 RESID 452 (T): H 7.647 7.647 7.506 0.141 RESID 453 (D): HA 3.421 3.421 4.329 -0.908 RESID 453 (D): H 7.729 7.729 7.699 0.030 RESID 454 (E): HA 4.134 4.134 4.837 -0.703 RESID 454 (E): H 7.021 7.021 7.463 -0.442 RESID 455 (S): HA 5.829 5.829 5.851 -0.022 RESID 455 (S): H 8.320 8.320 8.664 -0.344 RESID 456 (T): HA 4.622 4.622 4.827 -0.205 RESID 456 (T): H 9.180 9.180 9.211 -0.031 RESID 457 (W): HA 4.789 4.789 4.830 -0.041 RESID 457 (W): H 8.290 8.290 8.791 -0.501 RESID 458 (E): HA 4.174 4.174 4.539 -0.365 RESID 458 (E): H 7.974 7.974 7.714 0.260 RESID 459 (K): HA 2.505 2.505 3.860 -1.355 RESID 459 (K): H 8.211 8.211 8.471 -0.260 RESID 460 (P): HA 3.698 3.698 3.924 -0.226 RESID 461 (Q): HA 3.574 3.574 3.996 -0.422 RESID 461 (Q): H 8.351 8.351 8.546 -0.195 RESID 462 (E): HA 3.930 3.930 4.288 -0.358 RESID 462 (E): H 8.870 8.870 8.004 0.866 RESID 463 (L): HA 4.195 4.195 4.365 -0.170 RESID 463 (L): H 7.372 7.372 7.685 -0.313 N HA C CA CB H RESID 430 (T): ----- 0.145 ----- ----- ----- -0.388 RESID 431 (A): ----- -0.479 ----- ----- ----- 0.651 RESID 432 (V): ----- -0.571 ----- ----- ----- -0.240 RESID 433 (S): ----- 0.176 ----- ----- ----- -1.515 RESID 434 (E): ----- -0.047 ----- ----- ----- 0.717 RESID 435 (W): ----- -0.212 ----- ----- ----- 0.412 RESID 436 (T): ----- -0.242 ----- ----- ----- 0.425 RESID 437 (E): ----- -0.442 ----- ----- ----- -0.091 RESID 438 (Y): ----- -0.161 ----- ----- ----- 0.623 RESID 439 (K): ----- 0.487 ----- ----- ----- -0.551 RESID 440 (T): ----- -0.253 ----- ----- ----- 0.007 RESID 441 (A): ----- -0.087 ----- ----- ----- 0.251 RESID 442 (D): ----- -0.089 ----- ----- ----- -0.070 RESID 443 (G): ----- ----- ----- ----- ----- -0.851 RESID 444 (K): ----- -0.373 ----- ----- ----- 0.046 RESID 445 (T): ----- -0.398 ----- ----- ----- 0.163 RESID 446 (Y): ----- 0.407 ----- ----- ----- 0.091 RESID 447 (Y): ----- -0.213 ----- ----- ----- 0.362 RESID 448 (Y): ----- 0.179 ----- ----- ----- 0.272 RESID 449 (N): ----- -0.714 ----- ----- ----- -0.257 RESID 450 (N): ----- -0.154 ----- ----- ----- 0.334 RESID 451 (R): ----- -0.264 ----- ----- ----- 0.522 RESID 452 (T): ----- -0.341 ----- ----- ----- 0.141 RESID 453 (D): ----- -0.908 ----- ----- ----- 0.030 RESID 454 (E): ----- -0.703 ----- ----- ----- -0.442 RESID 455 (S): ----- -0.022 ----- ----- ----- -0.344 RESID 456 (T): ----- -0.205 ----- ----- ----- -0.031 RESID 457 (W): ----- -0.041 ----- ----- ----- -0.501 RESID 458 (E): ----- -0.365 ----- ----- ----- 0.260 RESID 459 (K): ----- -1.355 ----- ----- ----- -0.260 RESID 460 (P): ----- -0.226 ----- ----- ----- ----- RESID 461 (Q): ----- -0.422 ----- ----- ----- -0.195 RESID 462 (E): ----- -0.358 ----- ----- ----- 0.866 RESID 463 (L): ----- -0.170 ----- ----- ----- -0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 36 Average Difference: 0.243 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 34 Average Difference: 0.004 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.380 -0.232 RESID 429 (A): H 8.090 8.090 8.308 -0.218 RESID 430 (T): HA 4.084 4.084 4.235 -0.151 RESID 430 (T): H 8.034 8.034 8.299 -0.265 RESID 431 (A): HA 4.149 4.149 4.876 -0.727 RESID 431 (A): H 8.170 8.170 7.537 0.633 RESID 432 (V): HA 3.898 3.898 4.398 -0.500 RESID 432 (V): H 8.041 8.041 7.983 0.058 RESID 433 (S): HA 4.290 4.290 4.177 0.113 RESID 433 (S): H 8.224 8.224 9.443 -1.219 RESID 434 (E): HA 3.984 3.984 4.305 -0.321 RESID 434 (E): H 8.645 8.645 9.007 -0.362 RESID 435 (W): HA 5.037 5.037 5.286 -0.249 RESID 435 (W): H 8.057 8.057 7.673 0.384 RESID 436 (T): HA 4.335 4.335 4.680 -0.345 RESID 436 (T): H 9.304 9.304 9.023 0.281 RESID 437 (E): HA 4.186 4.186 4.955 -0.769 RESID 437 (E): H 8.369 8.369 8.316 0.053 RESID 438 (Y): HA 4.370 4.370 4.525 -0.155 RESID 438 (Y): H 8.434 8.434 7.610 0.824 RESID 439 (K): HA 5.261 5.261 4.653 0.608 RESID 439 (K): H 8.009 8.009 8.513 -0.504 RESID 440 (T): HA 4.463 4.463 4.663 -0.200 RESID 440 (T): H 9.085 9.085 9.155 -0.070 RESID 441 (A): HA 3.971 3.971 4.007 -0.036 RESID 441 (A): H 9.049 9.049 8.786 0.263 RESID 442 (D): HA 4.469 4.469 4.533 -0.064 RESID 442 (D): H 7.881 7.881 7.904 -0.023 RESID 443 (G): H 7.818 7.818 8.488 -0.670 RESID 444 (K): HA 4.362 4.362 4.751 -0.389 RESID 444 (K): H 7.731 7.731 7.574 0.157 RESID 445 (T): HA 4.784 4.784 5.275 -0.491 RESID 445 (T): H 8.541 8.541 8.454 0.087 RESID 446 (Y): HA 4.476 4.476 4.464 0.012 RESID 446 (Y): H 8.543 8.543 8.088 0.455 RESID 447 (Y): HA 4.966 4.966 4.962 0.004 RESID 447 (Y): H 8.676 8.676 9.109 -0.433 RESID 448 (Y): HA 5.400 5.400 5.690 -0.290 RESID 448 (Y): H 9.194 9.194 9.455 -0.261 RESID 449 (N): HA 4.043 4.043 4.304 -0.261 RESID 449 (N): H 8.060 8.060 7.878 0.182 RESID 450 (N): HA 4.054 4.054 4.155 -0.101 RESID 450 (N): H 8.328 8.328 8.002 0.326 RESID 451 (R): HA 4.054 4.054 4.353 -0.299 RESID 451 (R): H 8.222 8.222 8.030 0.192 RESID 452 (T): HA 3.848 3.848 4.179 -0.331 RESID 452 (T): H 7.647 7.647 7.787 -0.140 RESID 453 (D): HA 3.421 3.421 4.265 -0.844 RESID 453 (D): H 7.729 7.729 8.103 -0.374 RESID 454 (E): HA 4.134 4.134 4.758 -0.624 RESID 454 (E): H 7.021 7.021 7.487 -0.466 RESID 455 (S): HA 5.829 5.829 5.702 0.127 RESID 455 (S): H 8.320 8.320 8.513 -0.193 RESID 456 (T): HA 4.622 4.622 4.753 -0.131 RESID 456 (T): H 9.180 9.180 9.195 -0.015 RESID 457 (W): HA 4.789 4.789 5.033 -0.244 RESID 457 (W): H 8.290 8.290 8.688 -0.398 RESID 458 (E): HA 4.174 4.174 4.458 -0.284 RESID 458 (E): H 7.974 7.974 7.956 0.018 RESID 459 (K): HA 2.505 2.505 3.162 -0.657 RESID 459 (K): H 8.211 8.211 8.422 -0.211 RESID 460 (P): HA 3.698 3.698 3.708 -0.010 RESID 461 (Q): HA 3.574 3.574 3.959 -0.385 RESID 461 (Q): H 8.351 8.351 8.544 -0.193 RESID 462 (E): HA 3.930 3.930 4.135 -0.205 RESID 462 (E): H 8.870 8.870 8.334 0.536 RESID 463 (L): HA 4.195 4.195 4.582 -0.387 RESID 463 (L): H 7.372 7.372 7.162 0.210 N HA C CA CB H RESID 430 (T): ----- -0.151 ----- ----- ----- -0.265 RESID 431 (A): ----- -0.727 ----- ----- ----- 0.633 RESID 432 (V): ----- -0.500 ----- ----- ----- 0.058 RESID 433 (S): ----- 0.113 ----- ----- ----- -1.219 RESID 434 (E): ----- -0.321 ----- ----- ----- -0.362 RESID 435 (W): ----- -0.249 ----- ----- ----- 0.384 RESID 436 (T): ----- -0.345 ----- ----- ----- 0.281 RESID 437 (E): ----- -0.769 ----- ----- ----- 0.053 RESID 438 (Y): ----- -0.155 ----- ----- ----- 0.824 RESID 439 (K): ----- 0.608 ----- ----- ----- -0.504 RESID 440 (T): ----- -0.200 ----- ----- ----- -0.070 RESID 441 (A): ----- -0.036 ----- ----- ----- 0.263 RESID 442 (D): ----- -0.064 ----- ----- ----- -0.023 RESID 443 (G): ----- ----- ----- ----- ----- -0.670 RESID 444 (K): ----- -0.389 ----- ----- ----- 0.157 RESID 445 (T): ----- -0.491 ----- ----- ----- 0.087 RESID 446 (Y): ----- 0.012 ----- ----- ----- 0.455 RESID 447 (Y): ----- 0.004 ----- ----- ----- -0.433 RESID 448 (Y): ----- -0.290 ----- ----- ----- -0.261 RESID 449 (N): ----- -0.261 ----- ----- ----- 0.182 RESID 450 (N): ----- -0.101 ----- ----- ----- 0.326 RESID 451 (R): ----- -0.299 ----- ----- ----- 0.192 RESID 452 (T): ----- -0.331 ----- ----- ----- -0.140 RESID 453 (D): ----- -0.844 ----- ----- ----- -0.374 RESID 454 (E): ----- -0.624 ----- ----- ----- -0.466 RESID 455 (S): ----- 0.127 ----- ----- ----- -0.193 RESID 456 (T): ----- -0.131 ----- ----- ----- -0.015 RESID 457 (W): ----- -0.244 ----- ----- ----- -0.398 RESID 458 (E): ----- -0.284 ----- ----- ----- 0.018 RESID 459 (K): ----- -0.657 ----- ----- ----- -0.211 RESID 460 (P): ----- -0.010 ----- ----- ----- ----- RESID 461 (Q): ----- -0.385 ----- ----- ----- -0.193 RESID 462 (E): ----- -0.205 ----- ----- ----- 0.536 RESID 463 (L): ----- -0.387 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 36 Average Difference: 0.240 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 34 Average Difference: 0.040 +/- 0.406 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.369 -0.221 RESID 429 (A): H 8.090 8.090 8.282 -0.192 RESID 430 (T): HA 4.084 4.084 4.202 -0.118 RESID 430 (T): H 8.034 8.034 8.069 -0.035 RESID 431 (A): HA 4.149 4.149 4.078 0.071 RESID 431 (A): H 8.170 8.170 8.381 -0.211 RESID 432 (V): HA 3.898 3.898 4.565 -0.667 RESID 432 (V): H 8.041 8.041 8.036 0.005 RESID 433 (S): HA 4.290 4.290 3.993 0.297 RESID 433 (S): H 8.224 8.224 9.016 -0.792 RESID 434 (E): HA 3.984 3.984 3.900 0.084 RESID 434 (E): H 8.645 8.645 8.470 0.175 RESID 435 (W): HA 5.037 5.037 5.163 -0.126 RESID 435 (W): H 8.057 8.057 7.566 0.491 RESID 436 (T): HA 4.335 4.335 4.692 -0.357 RESID 436 (T): H 9.304 9.304 9.166 0.138 RESID 437 (E): HA 4.186 4.186 4.769 -0.583 RESID 437 (E): H 8.369 8.369 8.399 -0.030 RESID 438 (Y): HA 4.370 4.370 4.558 -0.188 RESID 438 (Y): H 8.434 8.434 7.885 0.549 RESID 439 (K): HA 5.261 5.261 4.731 0.530 RESID 439 (K): H 8.009 8.009 8.553 -0.544 RESID 440 (T): HA 4.463 4.463 4.719 -0.256 RESID 440 (T): H 9.085 9.085 9.034 0.051 RESID 441 (A): HA 3.971 3.971 4.070 -0.099 RESID 441 (A): H 9.049 9.049 8.794 0.255 RESID 442 (D): HA 4.469 4.469 4.586 -0.117 RESID 442 (D): H 7.881 7.881 7.937 -0.056 RESID 443 (G): H 7.818 7.818 8.530 -0.712 RESID 444 (K): HA 4.362 4.362 4.778 -0.416 RESID 444 (K): H 7.731 7.731 7.652 0.079 RESID 445 (T): HA 4.784 4.784 5.157 -0.373 RESID 445 (T): H 8.541 8.541 8.436 0.105 RESID 446 (Y): HA 4.476 4.476 4.154 0.322 RESID 446 (Y): H 8.543 8.543 8.464 0.079 RESID 447 (Y): HA 4.966 4.966 5.070 -0.104 RESID 447 (Y): H 8.676 8.676 8.717 -0.041 RESID 448 (Y): HA 5.400 5.400 5.641 -0.241 RESID 448 (Y): H 9.194 9.194 9.027 0.167 RESID 449 (N): HA 4.043 4.043 5.081 -1.038 RESID 449 (N): H 8.060 8.060 8.134 -0.074 RESID 450 (N): HA 4.054 4.054 4.783 -0.729 RESID 450 (N): H 8.328 8.328 8.289 0.039 RESID 451 (R): HA 4.054 4.054 4.421 -0.367 RESID 451 (R): H 8.222 8.222 7.891 0.331 RESID 452 (T): HA 3.848 3.848 4.191 -0.343 RESID 452 (T): H 7.647 7.647 7.630 0.017 RESID 453 (D): HA 3.421 3.421 4.231 -0.810 RESID 453 (D): H 7.729 7.729 7.798 -0.069 RESID 454 (E): HA 4.134 4.134 4.594 -0.460 RESID 454 (E): H 7.021 7.021 7.541 -0.520 RESID 455 (S): HA 5.829 5.829 5.441 0.388 RESID 455 (S): H 8.320 8.320 8.542 -0.222 RESID 456 (T): HA 4.622 4.622 4.847 -0.225 RESID 456 (T): H 9.180 9.180 9.177 0.003 RESID 457 (W): HA 4.789 4.789 4.964 -0.175 RESID 457 (W): H 8.290 8.290 8.808 -0.518 RESID 458 (E): HA 4.174 4.174 4.599 -0.425 RESID 458 (E): H 7.974 7.974 7.784 0.190 RESID 459 (K): HA 2.505 2.505 3.780 -1.275 RESID 459 (K): H 8.211 8.211 8.477 -0.266 RESID 460 (P): HA 3.698 3.698 3.889 -0.191 RESID 461 (Q): HA 3.574 3.574 3.868 -0.294 RESID 461 (Q): H 8.351 8.351 8.525 -0.174 RESID 462 (E): HA 3.930 3.930 4.172 -0.242 RESID 462 (E): H 8.870 8.870 8.573 0.297 RESID 463 (L): HA 4.195 4.195 4.501 -0.306 RESID 463 (L): H 7.372 7.372 7.289 0.083 N HA C CA CB H RESID 430 (T): ----- -0.118 ----- ----- ----- -0.035 RESID 431 (A): ----- 0.071 ----- ----- ----- -0.211 RESID 432 (V): ----- -0.667 ----- ----- ----- 0.005 RESID 433 (S): ----- 0.297 ----- ----- ----- -0.792 RESID 434 (E): ----- 0.084 ----- ----- ----- 0.175 RESID 435 (W): ----- -0.126 ----- ----- ----- 0.491 RESID 436 (T): ----- -0.357 ----- ----- ----- 0.138 RESID 437 (E): ----- -0.583 ----- ----- ----- -0.030 RESID 438 (Y): ----- -0.188 ----- ----- ----- 0.549 RESID 439 (K): ----- 0.530 ----- ----- ----- -0.544 RESID 440 (T): ----- -0.256 ----- ----- ----- 0.051 RESID 441 (A): ----- -0.099 ----- ----- ----- 0.255 RESID 442 (D): ----- -0.117 ----- ----- ----- -0.056 RESID 443 (G): ----- ----- ----- ----- ----- -0.712 RESID 444 (K): ----- -0.416 ----- ----- ----- 0.079 RESID 445 (T): ----- -0.373 ----- ----- ----- 0.105 RESID 446 (Y): ----- 0.322 ----- ----- ----- 0.079 RESID 447 (Y): ----- -0.104 ----- ----- ----- -0.041 RESID 448 (Y): ----- -0.241 ----- ----- ----- 0.167 RESID 449 (N): ----- -1.038 ----- ----- ----- -0.074 RESID 450 (N): ----- -0.729 ----- ----- ----- 0.039 RESID 451 (R): ----- -0.367 ----- ----- ----- 0.331 RESID 452 (T): ----- -0.343 ----- ----- ----- 0.017 RESID 453 (D): ----- -0.810 ----- ----- ----- -0.069 RESID 454 (E): ----- -0.460 ----- ----- ----- -0.520 RESID 455 (S): ----- 0.388 ----- ----- ----- -0.222 RESID 456 (T): ----- -0.225 ----- ----- ----- 0.003 RESID 457 (W): ----- -0.175 ----- ----- ----- -0.518 RESID 458 (E): ----- -0.425 ----- ----- ----- 0.190 RESID 459 (K): ----- -1.275 ----- ----- ----- -0.266 RESID 460 (P): ----- -0.191 ----- ----- ----- ----- RESID 461 (Q): ----- -0.294 ----- ----- ----- -0.174 RESID 462 (E): ----- -0.242 ----- ----- ----- 0.297 RESID 463 (L): ----- -0.306 ----- ----- ----- 0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 36 Average Difference: 0.245 +/- 0.380 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: 0.305 ppm Count: 34 Average Difference: 0.041 +/- 0.307 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 5.113 -0.965 RESID 429 (A): H 8.090 8.090 8.199 -0.109 RESID 430 (T): HA 4.084 4.084 4.459 -0.375 RESID 430 (T): H 8.034 8.034 8.186 -0.152 RESID 431 (A): HA 4.149 4.149 5.053 -0.904 RESID 431 (A): H 8.170 8.170 8.019 0.151 RESID 432 (V): HA 3.898 3.898 4.233 -0.335 RESID 432 (V): H 8.041 8.041 7.721 0.320 RESID 433 (S): HA 4.290 4.290 4.245 0.045 RESID 433 (S): H 8.224 8.224 8.781 -0.557 RESID 434 (E): HA 3.984 3.984 4.343 -0.359 RESID 434 (E): H 8.645 8.645 8.551 0.094 RESID 435 (W): HA 5.037 5.037 5.453 -0.416 RESID 435 (W): H 8.057 8.057 7.851 0.206 RESID 436 (T): HA 4.335 4.335 4.644 -0.309 RESID 436 (T): H 9.304 9.304 9.094 0.210 RESID 437 (E): HA 4.186 4.186 4.953 -0.767 RESID 437 (E): H 8.369 8.369 8.534 -0.165 RESID 438 (Y): HA 4.370 4.370 4.555 -0.185 RESID 438 (Y): H 8.434 8.434 8.629 -0.195 RESID 439 (K): HA 5.261 5.261 5.337 -0.076 RESID 439 (K): H 8.009 8.009 8.445 -0.436 RESID 440 (T): HA 4.463 4.463 4.771 -0.308 RESID 440 (T): H 9.085 9.085 9.154 -0.069 RESID 441 (A): HA 3.971 3.971 4.163 -0.192 RESID 441 (A): H 9.049 9.049 8.780 0.269 RESID 442 (D): HA 4.469 4.469 4.593 -0.124 RESID 442 (D): H 7.881 7.881 7.813 0.068 RESID 443 (G): H 7.818 7.818 8.200 -0.382 RESID 444 (K): HA 4.362 4.362 4.740 -0.378 RESID 444 (K): H 7.731 7.731 7.676 0.055 RESID 445 (T): HA 4.784 4.784 5.262 -0.478 RESID 445 (T): H 8.541 8.541 8.646 -0.105 RESID 446 (Y): HA 4.476 4.476 4.625 -0.149 RESID 446 (Y): H 8.543 8.543 8.669 -0.126 RESID 447 (Y): HA 4.966 4.966 5.215 -0.249 RESID 447 (Y): H 8.676 8.676 8.900 -0.224 RESID 448 (Y): HA 5.400 5.400 5.580 -0.180 RESID 448 (Y): H 9.194 9.194 9.590 -0.396 RESID 449 (N): HA 4.043 4.043 4.865 -0.822 RESID 449 (N): H 8.060 8.060 7.874 0.186 RESID 450 (N): HA 4.054 4.054 4.700 -0.646 RESID 450 (N): H 8.328 8.328 8.816 -0.488 RESID 451 (R): HA 4.054 4.054 4.415 -0.361 RESID 451 (R): H 8.222 8.222 8.229 -0.007 RESID 452 (T): HA 3.848 3.848 4.174 -0.326 RESID 452 (T): H 7.647 7.647 7.745 -0.098 RESID 453 (D): HA 3.421 3.421 4.125 -0.704 RESID 453 (D): H 7.729 7.729 7.878 -0.149 RESID 454 (E): HA 4.134 4.134 4.467 -0.333 RESID 454 (E): H 7.021 7.021 7.285 -0.264 RESID 455 (S): HA 5.829 5.829 5.341 0.488 RESID 455 (S): H 8.320 8.320 8.406 -0.086 RESID 456 (T): HA 4.622 4.622 4.579 0.043 RESID 456 (T): H 9.180 9.180 8.817 0.363 RESID 457 (W): HA 4.789 4.789 4.848 -0.059 RESID 457 (W): H 8.290 8.290 8.488 -0.198 RESID 458 (E): HA 4.174 4.174 4.472 -0.298 RESID 458 (E): H 7.974 7.974 7.786 0.188 RESID 459 (K): HA 2.505 2.505 4.370 -1.865 RESID 459 (K): H 8.211 8.211 8.337 -0.126 RESID 460 (P): HA 3.698 3.698 3.790 -0.092 RESID 461 (Q): HA 3.574 3.574 3.993 -0.419 RESID 461 (Q): H 8.351 8.351 8.498 -0.147 RESID 462 (E): HA 3.930 3.930 4.222 -0.292 RESID 462 (E): H 8.870 8.870 8.262 0.608 RESID 463 (L): HA 4.195 4.195 4.525 -0.330 RESID 463 (L): H 7.372 7.372 7.084 0.288 N HA C CA CB H RESID 430 (T): ----- -0.375 ----- ----- ----- -0.152 RESID 431 (A): ----- -0.904 ----- ----- ----- 0.151 RESID 432 (V): ----- -0.335 ----- ----- ----- 0.320 RESID 433 (S): ----- 0.045 ----- ----- ----- -0.557 RESID 434 (E): ----- -0.359 ----- ----- ----- 0.094 RESID 435 (W): ----- -0.416 ----- ----- ----- 0.206 RESID 436 (T): ----- -0.309 ----- ----- ----- 0.210 RESID 437 (E): ----- -0.767 ----- ----- ----- -0.165 RESID 438 (Y): ----- -0.185 ----- ----- ----- -0.195 RESID 439 (K): ----- -0.076 ----- ----- ----- -0.436 RESID 440 (T): ----- -0.308 ----- ----- ----- -0.069 RESID 441 (A): ----- -0.192 ----- ----- ----- 0.269 RESID 442 (D): ----- -0.124 ----- ----- ----- 0.068 RESID 443 (G): ----- ----- ----- ----- ----- -0.382 RESID 444 (K): ----- -0.378 ----- ----- ----- 0.055 RESID 445 (T): ----- -0.478 ----- ----- ----- -0.105 RESID 446 (Y): ----- -0.149 ----- ----- ----- -0.126 RESID 447 (Y): ----- -0.249 ----- ----- ----- -0.224 RESID 448 (Y): ----- -0.180 ----- ----- ----- -0.396 RESID 449 (N): ----- -0.822 ----- ----- ----- 0.186 RESID 450 (N): ----- -0.646 ----- ----- ----- -0.488 RESID 451 (R): ----- -0.361 ----- ----- ----- -0.007 RESID 452 (T): ----- -0.326 ----- ----- ----- -0.098 RESID 453 (D): ----- -0.704 ----- ----- ----- -0.149 RESID 454 (E): ----- -0.333 ----- ----- ----- -0.264 RESID 455 (S): ----- 0.488 ----- ----- ----- -0.086 RESID 456 (T): ----- 0.043 ----- ----- ----- 0.363 RESID 457 (W): ----- -0.059 ----- ----- ----- -0.198 RESID 458 (E): ----- -0.298 ----- ----- ----- 0.188 RESID 459 (K): ----- -1.865 ----- ----- ----- -0.126 RESID 460 (P): ----- -0.092 ----- ----- ----- ----- RESID 461 (Q): ----- -0.419 ----- ----- ----- -0.147 RESID 462 (E): ----- -0.292 ----- ----- ----- 0.608 RESID 463 (L): ----- -0.330 ----- ----- ----- 0.288 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 36 Average Difference: 0.348 +/- 0.400 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: 0.264 ppm Count: 34 Average Difference: 0.043 +/- 0.264 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.818 -0.670 RESID 429 (A): H 8.090 8.090 8.155 -0.065 RESID 430 (T): HA 4.084 4.084 4.402 -0.318 RESID 430 (T): H 8.034 8.034 8.511 -0.477 RESID 431 (A): HA 4.149 4.149 4.058 0.091 RESID 431 (A): H 8.170 8.170 8.187 -0.017 RESID 432 (V): HA 3.898 3.898 3.627 0.271 RESID 432 (V): H 8.041 8.041 8.404 -0.363 RESID 433 (S): HA 4.290 4.290 4.149 0.141 RESID 433 (S): H 8.224 8.224 8.162 0.062 RESID 434 (E): HA 3.984 3.984 4.193 -0.209 RESID 434 (E): H 8.645 8.645 8.255 0.390 RESID 435 (W): HA 5.037 5.037 5.385 -0.348 RESID 435 (W): H 8.057 8.057 7.606 0.451 RESID 436 (T): HA 4.335 4.335 4.677 -0.342 RESID 436 (T): H 9.304 9.304 9.128 0.176 RESID 437 (E): HA 4.186 4.186 5.121 -0.935 RESID 437 (E): H 8.369 8.369 8.508 -0.139 RESID 438 (Y): HA 4.370 4.370 4.538 -0.168 RESID 438 (Y): H 8.434 8.434 7.976 0.458 RESID 439 (K): HA 5.261 5.261 4.876 0.385 RESID 439 (K): H 8.009 8.009 8.572 -0.563 RESID 440 (T): HA 4.463 4.463 4.659 -0.196 RESID 440 (T): H 9.085 9.085 9.141 -0.056 RESID 441 (A): HA 3.971 3.971 4.015 -0.044 RESID 441 (A): H 9.049 9.049 8.767 0.282 RESID 442 (D): HA 4.469 4.469 4.549 -0.080 RESID 442 (D): H 7.881 7.881 8.023 -0.142 RESID 443 (G): H 7.818 7.818 8.434 -0.616 RESID 444 (K): HA 4.362 4.362 4.889 -0.527 RESID 444 (K): H 7.731 7.731 7.611 0.120 RESID 445 (T): HA 4.784 4.784 5.227 -0.443 RESID 445 (T): H 8.541 8.541 8.375 0.166 RESID 446 (Y): HA 4.476 4.476 4.028 0.448 RESID 446 (Y): H 8.543 8.543 8.600 -0.057 RESID 447 (Y): HA 4.966 4.966 4.654 0.312 RESID 447 (Y): H 8.676 8.676 8.684 -0.008 RESID 448 (Y): HA 5.400 5.400 5.708 -0.308 RESID 448 (Y): H 9.194 9.194 9.422 -0.228 RESID 449 (N): HA 4.043 4.043 4.396 -0.353 RESID 449 (N): H 8.060 8.060 7.723 0.337 RESID 450 (N): HA 4.054 4.054 4.023 0.031 RESID 450 (N): H 8.328 8.328 8.273 0.055 RESID 451 (R): HA 4.054 4.054 4.316 -0.262 RESID 451 (R): H 8.222 8.222 7.694 0.528 RESID 452 (T): HA 3.848 3.848 4.205 -0.357 RESID 452 (T): H 7.647 7.647 7.945 -0.298 RESID 453 (D): HA 3.421 3.421 4.295 -0.874 RESID 453 (D): H 7.729 7.729 7.821 -0.092 RESID 454 (E): HA 4.134 4.134 4.707 -0.573 RESID 454 (E): H 7.021 7.021 7.499 -0.478 RESID 455 (S): HA 5.829 5.829 5.425 0.404 RESID 455 (S): H 8.320 8.320 8.771 -0.451 RESID 456 (T): HA 4.622 4.622 4.859 -0.237 RESID 456 (T): H 9.180 9.180 8.975 0.205 RESID 457 (W): HA 4.789 4.789 4.889 -0.100 RESID 457 (W): H 8.290 8.290 8.803 -0.513 RESID 458 (E): HA 4.174 4.174 4.637 -0.463 RESID 458 (E): H 7.974 7.974 7.729 0.245 RESID 459 (K): HA 2.505 2.505 3.822 -1.317 RESID 459 (K): H 8.211 8.211 8.435 -0.224 RESID 460 (P): HA 3.698 3.698 4.127 -0.429 RESID 461 (Q): HA 3.574 3.574 3.859 -0.285 RESID 461 (Q): H 8.351 8.351 8.664 -0.313 RESID 462 (E): HA 3.930 3.930 4.208 -0.278 RESID 462 (E): H 8.870 8.870 8.577 0.293 RESID 463 (L): HA 4.195 4.195 4.478 -0.283 RESID 463 (L): H 7.372 7.372 7.354 0.018 N HA C CA CB H RESID 430 (T): ----- -0.318 ----- ----- ----- -0.477 RESID 431 (A): ----- 0.091 ----- ----- ----- -0.017 RESID 432 (V): ----- 0.271 ----- ----- ----- -0.363 RESID 433 (S): ----- 0.141 ----- ----- ----- 0.062 RESID 434 (E): ----- -0.209 ----- ----- ----- 0.390 RESID 435 (W): ----- -0.348 ----- ----- ----- 0.451 RESID 436 (T): ----- -0.342 ----- ----- ----- 0.176 RESID 437 (E): ----- -0.935 ----- ----- ----- -0.139 RESID 438 (Y): ----- -0.168 ----- ----- ----- 0.458 RESID 439 (K): ----- 0.385 ----- ----- ----- -0.563 RESID 440 (T): ----- -0.196 ----- ----- ----- -0.056 RESID 441 (A): ----- -0.044 ----- ----- ----- 0.282 RESID 442 (D): ----- -0.080 ----- ----- ----- -0.142 RESID 443 (G): ----- ----- ----- ----- ----- -0.616 RESID 444 (K): ----- -0.527 ----- ----- ----- 0.120 RESID 445 (T): ----- -0.443 ----- ----- ----- 0.166 RESID 446 (Y): ----- 0.448 ----- ----- ----- -0.057 RESID 447 (Y): ----- 0.312 ----- ----- ----- -0.008 RESID 448 (Y): ----- -0.308 ----- ----- ----- -0.228 RESID 449 (N): ----- -0.353 ----- ----- ----- 0.337 RESID 450 (N): ----- 0.031 ----- ----- ----- 0.055 RESID 451 (R): ----- -0.262 ----- ----- ----- 0.528 RESID 452 (T): ----- -0.357 ----- ----- ----- -0.298 RESID 453 (D): ----- -0.874 ----- ----- ----- -0.092 RESID 454 (E): ----- -0.573 ----- ----- ----- -0.478 RESID 455 (S): ----- 0.404 ----- ----- ----- -0.451 RESID 456 (T): ----- -0.237 ----- ----- ----- 0.205 RESID 457 (W): ----- -0.100 ----- ----- ----- -0.513 RESID 458 (E): ----- -0.463 ----- ----- ----- 0.245 RESID 459 (K): ----- -1.317 ----- ----- ----- -0.224 RESID 460 (P): ----- -0.429 ----- ----- ----- ----- RESID 461 (Q): ----- -0.285 ----- ----- ----- -0.313 RESID 462 (E): ----- -0.278 ----- ----- ----- 0.293 RESID 463 (L): ----- -0.283 ----- ----- ----- 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 36 Average Difference: 0.226 +/- 0.387 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: 0.316 ppm Count: 34 Average Difference: 0.039 +/- 0.319 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.869 -0.721 RESID 429 (A): H 8.090 8.090 8.191 -0.101 RESID 430 (T): HA 4.084 4.084 4.264 -0.180 RESID 430 (T): H 8.034 8.034 9.043 -1.009 RESID 431 (A): HA 4.149 4.149 4.145 0.004 RESID 431 (A): H 8.170 8.170 7.990 0.180 RESID 432 (V): HA 3.898 3.898 3.944 -0.046 RESID 432 (V): H 8.041 8.041 8.853 -0.812 RESID 433 (S): HA 4.290 4.290 4.178 0.112 RESID 433 (S): H 8.224 8.224 8.314 -0.090 RESID 434 (E): HA 3.984 3.984 4.239 -0.255 RESID 434 (E): H 8.645 8.645 8.375 0.270 RESID 435 (W): HA 5.037 5.037 5.370 -0.333 RESID 435 (W): H 8.057 8.057 7.828 0.229 RESID 436 (T): HA 4.335 4.335 4.660 -0.325 RESID 436 (T): H 9.304 9.304 9.261 0.043 RESID 437 (E): HA 4.186 4.186 4.724 -0.538 RESID 437 (E): H 8.369 8.369 8.445 -0.076 RESID 438 (Y): HA 4.370 4.370 4.523 -0.153 RESID 438 (Y): H 8.434 8.434 7.964 0.470 RESID 439 (K): HA 5.261 5.261 4.706 0.555 RESID 439 (K): H 8.009 8.009 8.542 -0.533 RESID 440 (T): HA 4.463 4.463 4.692 -0.229 RESID 440 (T): H 9.085 9.085 9.087 -0.002 RESID 441 (A): HA 3.971 3.971 4.022 -0.051 RESID 441 (A): H 9.049 9.049 8.776 0.273 RESID 442 (D): HA 4.469 4.469 4.517 -0.048 RESID 442 (D): H 7.881 7.881 8.048 -0.167 RESID 443 (G): H 7.818 7.818 8.431 -0.613 RESID 444 (K): HA 4.362 4.362 4.749 -0.387 RESID 444 (K): H 7.731 7.731 7.641 0.090 RESID 445 (T): HA 4.784 4.784 5.194 -0.410 RESID 445 (T): H 8.541 8.541 8.435 0.106 RESID 446 (Y): HA 4.476 4.476 4.122 0.354 RESID 446 (Y): H 8.543 8.543 8.428 0.115 RESID 447 (Y): HA 4.966 4.966 5.008 -0.042 RESID 447 (Y): H 8.676 8.676 8.784 -0.108 RESID 448 (Y): HA 5.400 5.400 5.618 -0.218 RESID 448 (Y): H 9.194 9.194 9.431 -0.237 RESID 449 (N): HA 4.043 4.043 4.792 -0.749 RESID 449 (N): H 8.060 8.060 7.904 0.156 RESID 450 (N): HA 4.054 4.054 4.702 -0.648 RESID 450 (N): H 8.328 8.328 8.861 -0.533 RESID 451 (R): HA 4.054 4.054 4.398 -0.344 RESID 451 (R): H 8.222 8.222 7.783 0.439 RESID 452 (T): HA 3.848 3.848 4.169 -0.321 RESID 452 (T): H 7.647 7.647 8.284 -0.637 RESID 453 (D): HA 3.421 3.421 4.108 -0.687 RESID 453 (D): H 7.729 7.729 7.675 0.054 RESID 454 (E): HA 4.134 4.134 4.568 -0.434 RESID 454 (E): H 7.021 7.021 7.414 -0.393 RESID 455 (S): HA 5.829 5.829 5.393 0.436 RESID 455 (S): H 8.320 8.320 8.315 0.005 RESID 456 (T): HA 4.622 4.622 4.857 -0.235 RESID 456 (T): H 9.180 9.180 9.027 0.153 RESID 457 (W): HA 4.789 4.789 4.918 -0.129 RESID 457 (W): H 8.290 8.290 8.873 -0.583 RESID 458 (E): HA 4.174 4.174 4.569 -0.395 RESID 458 (E): H 7.974 7.974 7.669 0.305 RESID 459 (K): HA 2.505 2.505 3.912 -1.407 RESID 459 (K): H 8.211 8.211 8.468 -0.257 RESID 460 (P): HA 3.698 3.698 3.819 -0.121 RESID 461 (Q): HA 3.574 3.574 3.917 -0.343 RESID 461 (Q): H 8.351 8.351 8.613 -0.262 RESID 462 (E): HA 3.930 3.930 4.301 -0.371 RESID 462 (E): H 8.870 8.870 8.493 0.377 RESID 463 (L): HA 4.195 4.195 4.366 -0.171 RESID 463 (L): H 7.372 7.372 7.542 -0.170 N HA C CA CB H RESID 430 (T): ----- -0.180 ----- ----- ----- -1.009 RESID 431 (A): ----- 0.004 ----- ----- ----- 0.180 RESID 432 (V): ----- -0.046 ----- ----- ----- -0.812 RESID 433 (S): ----- 0.112 ----- ----- ----- -0.090 RESID 434 (E): ----- -0.255 ----- ----- ----- 0.270 RESID 435 (W): ----- -0.333 ----- ----- ----- 0.229 RESID 436 (T): ----- -0.325 ----- ----- ----- 0.043 RESID 437 (E): ----- -0.538 ----- ----- ----- -0.076 RESID 438 (Y): ----- -0.153 ----- ----- ----- 0.470 RESID 439 (K): ----- 0.555 ----- ----- ----- -0.533 RESID 440 (T): ----- -0.229 ----- ----- ----- -0.002 RESID 441 (A): ----- -0.051 ----- ----- ----- 0.273 RESID 442 (D): ----- -0.048 ----- ----- ----- -0.167 RESID 443 (G): ----- ----- ----- ----- ----- -0.613 RESID 444 (K): ----- -0.387 ----- ----- ----- 0.090 RESID 445 (T): ----- -0.410 ----- ----- ----- 0.106 RESID 446 (Y): ----- 0.354 ----- ----- ----- 0.115 RESID 447 (Y): ----- -0.042 ----- ----- ----- -0.108 RESID 448 (Y): ----- -0.218 ----- ----- ----- -0.237 RESID 449 (N): ----- -0.749 ----- ----- ----- 0.156 RESID 450 (N): ----- -0.648 ----- ----- ----- -0.533 RESID 451 (R): ----- -0.344 ----- ----- ----- 0.439 RESID 452 (T): ----- -0.321 ----- ----- ----- -0.637 RESID 453 (D): ----- -0.687 ----- ----- ----- 0.054 RESID 454 (E): ----- -0.434 ----- ----- ----- -0.393 RESID 455 (S): ----- 0.436 ----- ----- ----- 0.005 RESID 456 (T): ----- -0.235 ----- ----- ----- 0.153 RESID 457 (W): ----- -0.129 ----- ----- ----- -0.583 RESID 458 (E): ----- -0.395 ----- ----- ----- 0.305 RESID 459 (K): ----- -1.407 ----- ----- ----- -0.257 RESID 460 (P): ----- -0.121 ----- ----- ----- ----- RESID 461 (Q): ----- -0.343 ----- ----- ----- -0.262 RESID 462 (E): ----- -0.371 ----- ----- ----- 0.377 RESID 463 (L): ----- -0.171 ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 36 Average Difference: 0.241 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 34 Average Difference: 0.098 +/- 0.367 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.670 -0.522 RESID 429 (A): H 8.090 8.090 7.853 0.237 RESID 430 (T): HA 4.084 4.084 4.222 -0.138 RESID 430 (T): H 8.034 8.034 8.881 -0.847 RESID 431 (A): HA 4.149 4.149 4.084 0.065 RESID 431 (A): H 8.170 8.170 8.412 -0.242 RESID 432 (V): HA 3.898 3.898 4.002 -0.104 RESID 432 (V): H 8.041 8.041 8.010 0.031 RESID 433 (S): HA 4.290 4.290 4.058 0.232 RESID 433 (S): H 8.224 8.224 8.196 0.028 RESID 434 (E): HA 3.984 3.984 4.089 -0.105 RESID 434 (E): H 8.645 8.645 8.432 0.213 RESID 435 (W): HA 5.037 5.037 5.202 -0.165 RESID 435 (W): H 8.057 8.057 7.850 0.207 RESID 436 (T): HA 4.335 4.335 4.651 -0.316 RESID 436 (T): H 9.304 9.304 9.237 0.067 RESID 437 (E): HA 4.186 4.186 5.154 -0.968 RESID 437 (E): H 8.369 8.369 8.401 -0.032 RESID 438 (Y): HA 4.370 4.370 4.544 -0.174 RESID 438 (Y): H 8.434 8.434 8.508 -0.074 RESID 439 (K): HA 5.261 5.261 5.170 0.091 RESID 439 (K): H 8.009 8.009 8.531 -0.522 RESID 440 (T): HA 4.463 4.463 4.704 -0.241 RESID 440 (T): H 9.085 9.085 9.166 -0.081 RESID 441 (A): HA 3.971 3.971 4.242 -0.271 RESID 441 (A): H 9.049 9.049 8.604 0.445 RESID 442 (D): HA 4.469 4.469 4.594 -0.125 RESID 442 (D): H 7.881 7.881 7.753 0.128 RESID 443 (G): H 7.818 7.818 8.072 -0.254 RESID 444 (K): HA 4.362 4.362 4.726 -0.364 RESID 444 (K): H 7.731 7.731 7.685 0.046 RESID 445 (T): HA 4.784 4.784 5.333 -0.549 RESID 445 (T): H 8.541 8.541 8.601 -0.060 RESID 446 (Y): HA 4.476 4.476 4.370 0.106 RESID 446 (Y): H 8.543 8.543 8.592 -0.049 RESID 447 (Y): HA 4.966 4.966 5.283 -0.317 RESID 447 (Y): H 8.676 8.676 9.003 -0.327 RESID 448 (Y): HA 5.400 5.400 5.537 -0.137 RESID 448 (Y): H 9.194 9.194 9.765 -0.571 RESID 449 (N): HA 4.043 4.043 4.344 -0.301 RESID 449 (N): H 8.060 8.060 8.228 -0.168 RESID 450 (N): HA 4.054 4.054 4.111 -0.057 RESID 450 (N): H 8.328 8.328 8.726 -0.398 RESID 451 (R): HA 4.054 4.054 4.327 -0.273 RESID 451 (R): H 8.222 8.222 7.728 0.494 RESID 452 (T): HA 3.848 3.848 4.198 -0.350 RESID 452 (T): H 7.647 7.647 8.097 -0.450 RESID 453 (D): HA 3.421 3.421 4.373 -0.952 RESID 453 (D): H 7.729 7.729 7.794 -0.065 RESID 454 (E): HA 4.134 4.134 4.796 -0.662 RESID 454 (E): H 7.021 7.021 7.519 -0.498 RESID 455 (S): HA 5.829 5.829 5.592 0.237 RESID 455 (S): H 8.320 8.320 8.770 -0.450 RESID 456 (T): HA 4.622 4.622 4.781 -0.159 RESID 456 (T): H 9.180 9.180 9.020 0.160 RESID 457 (W): HA 4.789 4.789 4.832 -0.043 RESID 457 (W): H 8.290 8.290 8.714 -0.424 RESID 458 (E): HA 4.174 4.174 4.548 -0.374 RESID 458 (E): H 7.974 7.974 7.736 0.238 RESID 459 (K): HA 2.505 2.505 4.488 -1.983 RESID 459 (K): H 8.211 8.211 8.414 -0.203 RESID 460 (P): HA 3.698 3.698 4.271 -0.573 RESID 461 (Q): HA 3.574 3.574 3.851 -0.277 RESID 461 (Q): H 8.351 8.351 8.775 -0.424 RESID 462 (E): HA 3.930 3.930 4.103 -0.173 RESID 462 (E): H 8.870 8.870 8.614 0.256 RESID 463 (L): HA 4.195 4.195 4.470 -0.275 RESID 463 (L): H 7.372 7.372 7.498 -0.126 N HA C CA CB H RESID 430 (T): ----- -0.138 ----- ----- ----- -0.847 RESID 431 (A): ----- 0.065 ----- ----- ----- -0.242 RESID 432 (V): ----- -0.104 ----- ----- ----- 0.031 RESID 433 (S): ----- 0.232 ----- ----- ----- 0.028 RESID 434 (E): ----- -0.105 ----- ----- ----- 0.213 RESID 435 (W): ----- -0.165 ----- ----- ----- 0.207 RESID 436 (T): ----- -0.316 ----- ----- ----- 0.067 RESID 437 (E): ----- -0.968 ----- ----- ----- -0.032 RESID 438 (Y): ----- -0.174 ----- ----- ----- -0.074 RESID 439 (K): ----- 0.091 ----- ----- ----- -0.522 RESID 440 (T): ----- -0.241 ----- ----- ----- -0.081 RESID 441 (A): ----- -0.271 ----- ----- ----- 0.445 RESID 442 (D): ----- -0.125 ----- ----- ----- 0.128 RESID 443 (G): ----- ----- ----- ----- ----- -0.254 RESID 444 (K): ----- -0.364 ----- ----- ----- 0.046 RESID 445 (T): ----- -0.549 ----- ----- ----- -0.060 RESID 446 (Y): ----- 0.106 ----- ----- ----- -0.049 RESID 447 (Y): ----- -0.317 ----- ----- ----- -0.327 RESID 448 (Y): ----- -0.137 ----- ----- ----- -0.571 RESID 449 (N): ----- -0.301 ----- ----- ----- -0.168 RESID 450 (N): ----- -0.057 ----- ----- ----- -0.398 RESID 451 (R): ----- -0.273 ----- ----- ----- 0.494 RESID 452 (T): ----- -0.350 ----- ----- ----- -0.450 RESID 453 (D): ----- -0.952 ----- ----- ----- -0.065 RESID 454 (E): ----- -0.662 ----- ----- ----- -0.498 RESID 455 (S): ----- 0.237 ----- ----- ----- -0.450 RESID 456 (T): ----- -0.159 ----- ----- ----- 0.160 RESID 457 (W): ----- -0.043 ----- ----- ----- -0.424 RESID 458 (E): ----- -0.374 ----- ----- ----- 0.238 RESID 459 (K): ----- -1.983 ----- ----- ----- -0.203 RESID 460 (P): ----- -0.573 ----- ----- ----- ----- RESID 461 (Q): ----- -0.277 ----- ----- ----- -0.424 RESID 462 (E): ----- -0.173 ----- ----- ----- 0.256 RESID 463 (L): ----- -0.275 ----- ----- ----- -0.126 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 36 Average Difference: 0.279 +/- 0.409 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: 0.325 ppm Count: 34 Average Difference: 0.109 +/- 0.310 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.706 -0.558 RESID 429 (A): H 8.090 8.090 8.205 -0.115 RESID 430 (T): HA 4.084 4.084 4.154 -0.070 RESID 430 (T): H 8.034 8.034 8.370 -0.336 RESID 431 (A): HA 4.149 4.149 4.349 -0.201 RESID 431 (A): H 8.170 8.170 9.015 -0.845 RESID 432 (V): HA 3.898 3.898 3.710 0.188 RESID 432 (V): H 8.041 8.041 8.581 -0.540 RESID 433 (S): HA 4.290 4.290 4.159 0.131 RESID 433 (S): H 8.224 8.224 8.244 -0.020 RESID 434 (E): HA 3.984 3.984 4.292 -0.308 RESID 434 (E): H 8.645 8.645 8.471 0.174 RESID 435 (W): HA 5.037 5.037 5.285 -0.248 RESID 435 (W): H 8.057 8.057 7.524 0.533 RESID 436 (T): HA 4.335 4.335 4.714 -0.379 RESID 436 (T): H 9.304 9.304 9.138 0.166 RESID 437 (E): HA 4.186 4.186 4.866 -0.680 RESID 437 (E): H 8.369 8.369 8.477 -0.108 RESID 438 (Y): HA 4.370 4.370 4.507 -0.137 RESID 438 (Y): H 8.434 8.434 8.082 0.352 RESID 439 (K): HA 5.261 5.261 5.505 -0.244 RESID 439 (K): H 8.009 8.009 8.372 -0.363 RESID 440 (T): HA 4.463 4.463 4.699 -0.236 RESID 440 (T): H 9.085 9.085 8.448 0.637 RESID 441 (A): HA 3.971 3.971 4.162 -0.191 RESID 441 (A): H 9.049 9.049 8.744 0.305 RESID 442 (D): HA 4.469 4.469 4.595 -0.126 RESID 442 (D): H 7.881 7.881 7.961 -0.080 RESID 443 (G): H 7.818 7.818 8.096 -0.278 RESID 444 (K): HA 4.362 4.362 4.730 -0.368 RESID 444 (K): H 7.731 7.731 7.736 -0.005 RESID 445 (T): HA 4.784 4.784 4.885 -0.101 RESID 445 (T): H 8.541 8.541 8.557 -0.016 RESID 446 (Y): HA 4.476 4.476 4.359 0.117 RESID 446 (Y): H 8.543 8.543 7.974 0.569 RESID 447 (Y): HA 4.966 4.966 5.226 -0.260 RESID 447 (Y): H 8.676 8.676 9.081 -0.405 RESID 448 (Y): HA 5.400 5.400 5.314 0.086 RESID 448 (Y): H 9.194 9.194 9.755 -0.561 RESID 449 (N): HA 4.043 4.043 5.068 -1.025 RESID 449 (N): H 8.060 8.060 8.443 -0.383 RESID 450 (N): HA 4.054 4.054 4.743 -0.689 RESID 450 (N): H 8.328 8.328 8.517 -0.189 RESID 451 (R): HA 4.054 4.054 4.385 -0.331 RESID 451 (R): H 8.222 8.222 7.800 0.422 RESID 452 (T): HA 3.848 3.848 4.222 -0.374 RESID 452 (T): H 7.647 7.647 7.969 -0.322 RESID 453 (D): HA 3.421 3.421 4.261 -0.840 RESID 453 (D): H 7.729 7.729 7.884 -0.155 RESID 454 (E): HA 4.134 4.134 4.473 -0.339 RESID 454 (E): H 7.021 7.021 7.406 -0.385 RESID 455 (S): HA 5.829 5.829 5.531 0.298 RESID 455 (S): H 8.320 8.320 8.470 -0.150 RESID 456 (T): HA 4.622 4.622 4.905 -0.283 RESID 456 (T): H 9.180 9.180 9.168 0.012 RESID 457 (W): HA 4.789 4.789 4.950 -0.161 RESID 457 (W): H 8.290 8.290 8.890 -0.600 RESID 458 (E): HA 4.174 4.174 4.557 -0.383 RESID 458 (E): H 7.974 7.974 7.657 0.317 RESID 459 (K): HA 2.505 2.505 4.325 -1.820 RESID 459 (K): H 8.211 8.211 8.502 -0.291 RESID 460 (P): HA 3.698 3.698 4.049 -0.351 RESID 461 (Q): HA 3.574 3.574 3.914 -0.340 RESID 461 (Q): H 8.351 8.351 8.636 -0.285 RESID 462 (E): HA 3.930 3.930 4.146 -0.216 RESID 462 (E): H 8.870 8.870 8.727 0.143 RESID 463 (L): HA 4.195 4.195 4.874 -0.679 RESID 463 (L): H 7.372 7.372 7.412 -0.040 N HA C CA CB H RESID 430 (T): ----- -0.070 ----- ----- ----- -0.336 RESID 431 (A): ----- -0.201 ----- ----- ----- -0.845 RESID 432 (V): ----- 0.188 ----- ----- ----- -0.540 RESID 433 (S): ----- 0.131 ----- ----- ----- -0.020 RESID 434 (E): ----- -0.308 ----- ----- ----- 0.174 RESID 435 (W): ----- -0.248 ----- ----- ----- 0.533 RESID 436 (T): ----- -0.379 ----- ----- ----- 0.166 RESID 437 (E): ----- -0.680 ----- ----- ----- -0.108 RESID 438 (Y): ----- -0.137 ----- ----- ----- 0.352 RESID 439 (K): ----- -0.244 ----- ----- ----- -0.363 RESID 440 (T): ----- -0.236 ----- ----- ----- 0.637 RESID 441 (A): ----- -0.191 ----- ----- ----- 0.305 RESID 442 (D): ----- -0.126 ----- ----- ----- -0.080 RESID 443 (G): ----- ----- ----- ----- ----- -0.278 RESID 444 (K): ----- -0.368 ----- ----- ----- -0.005 RESID 445 (T): ----- -0.101 ----- ----- ----- -0.016 RESID 446 (Y): ----- 0.117 ----- ----- ----- 0.569 RESID 447 (Y): ----- -0.260 ----- ----- ----- -0.405 RESID 448 (Y): ----- 0.086 ----- ----- ----- -0.561 RESID 449 (N): ----- -1.025 ----- ----- ----- -0.383 RESID 450 (N): ----- -0.689 ----- ----- ----- -0.189 RESID 451 (R): ----- -0.331 ----- ----- ----- 0.422 RESID 452 (T): ----- -0.374 ----- ----- ----- -0.322 RESID 453 (D): ----- -0.840 ----- ----- ----- -0.155 RESID 454 (E): ----- -0.339 ----- ----- ----- -0.385 RESID 455 (S): ----- 0.298 ----- ----- ----- -0.150 RESID 456 (T): ----- -0.283 ----- ----- ----- 0.012 RESID 457 (W): ----- -0.161 ----- ----- ----- -0.600 RESID 458 (E): ----- -0.383 ----- ----- ----- 0.317 RESID 459 (K): ----- -1.820 ----- ----- ----- -0.291 RESID 460 (P): ----- -0.351 ----- ----- ----- ----- RESID 461 (Q): ----- -0.340 ----- ----- ----- -0.285 RESID 462 (E): ----- -0.216 ----- ----- ----- 0.143 RESID 463 (L): ----- -0.679 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 36 Average Difference: 0.304 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 34 Average Difference: 0.084 +/- 0.357 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 429 (A): HA 4.148 4.148 4.537 -0.389 RESID 429 (A): H 8.090 8.090 7.944 0.146 RESID 430 (T): HA 4.084 4.084 4.418 -0.334 RESID 430 (T): H 8.034 8.034 8.638 -0.604 RESID 431 (A): HA 4.149 4.149 4.552 -0.403 RESID 431 (A): H 8.170 8.170 8.745 -0.575 RESID 432 (V): HA 3.898 3.898 4.133 -0.235 RESID 432 (V): H 8.041 8.041 7.986 0.055 RESID 433 (S): HA 4.290 4.290 4.055 0.235 RESID 433 (S): H 8.224 8.224 8.175 0.049 RESID 434 (E): HA 3.984 3.984 4.018 -0.034 RESID 434 (E): H 8.645 8.645 8.734 -0.089 RESID 435 (W): HA 5.037 5.037 5.182 -0.145 RESID 435 (W): H 8.057 8.057 7.944 0.113 RESID 436 (T): HA 4.335 4.335 5.115 -0.780 RESID 436 (T): H 9.304 9.304 9.174 0.130 RESID 437 (E): HA 4.186 4.186 4.623 -0.437 RESID 437 (E): H 8.369 8.369 8.145 0.224 RESID 438 (Y): HA 4.370 4.370 4.513 -0.143 RESID 438 (Y): H 8.434 8.434 8.114 0.320 RESID 439 (K): HA 5.261 5.261 4.893 0.368 RESID 439 (K): H 8.009 8.009 8.552 -0.543 RESID 440 (T): HA 4.463 4.463 4.739 -0.276 RESID 440 (T): H 9.085 9.085 9.005 0.080 RESID 441 (A): HA 3.971 3.971 4.102 -0.131 RESID 441 (A): H 9.049 9.049 8.771 0.278 RESID 442 (D): HA 4.469 4.469 4.555 -0.086 RESID 442 (D): H 7.881 7.881 7.991 -0.110 RESID 443 (G): H 7.818 7.818 8.405 -0.587 RESID 444 (K): HA 4.362 4.362 4.732 -0.370 RESID 444 (K): H 7.731 7.731 7.602 0.129 RESID 445 (T): HA 4.784 4.784 5.194 -0.410 RESID 445 (T): H 8.541 8.541 8.486 0.055 RESID 446 (Y): HA 4.476 4.476 4.251 0.225 RESID 446 (Y): H 8.543 8.543 8.407 0.136 RESID 447 (Y): HA 4.966 4.966 4.986 -0.020 RESID 447 (Y): H 8.676 8.676 8.785 -0.109 RESID 448 (Y): HA 5.400 5.400 5.481 -0.082 RESID 448 (Y): H 9.194 9.194 9.469 -0.275 RESID 449 (N): HA 4.043 4.043 4.961 -0.918 RESID 449 (N): H 8.060 8.060 8.041 0.019 RESID 450 (N): HA 4.054 4.054 4.603 -0.549 RESID 450 (N): H 8.328 8.328 8.238 0.090 RESID 451 (R): HA 4.054 4.054 4.388 -0.334 RESID 451 (R): H 8.222 8.222 7.921 0.301 RESID 452 (T): HA 3.848 3.848 4.173 -0.325 RESID 452 (T): H 7.647 7.647 7.759 -0.112 RESID 453 (D): HA 3.421 3.421 4.094 -0.673 RESID 453 (D): H 7.729 7.729 7.717 0.012 RESID 454 (E): HA 4.134 4.134 4.554 -0.420 RESID 454 (E): H 7.021 7.021 7.242 -0.221 RESID 455 (S): HA 5.829 5.829 5.708 0.121 RESID 455 (S): H 8.320 8.320 8.530 -0.210 RESID 456 (T): HA 4.622 4.622 4.850 -0.228 RESID 456 (T): H 9.180 9.180 9.016 0.164 RESID 457 (W): HA 4.789 4.789 4.945 -0.156 RESID 457 (W): H 8.290 8.290 8.851 -0.561 RESID 458 (E): HA 4.174 4.174 4.724 -0.550 RESID 458 (E): H 7.974 7.974 7.737 0.237 RESID 459 (K): HA 2.505 2.505 3.970 -1.465 RESID 459 (K): H 8.211 8.211 8.531 -0.320 RESID 460 (P): HA 3.698 3.698 3.912 -0.214 RESID 461 (Q): HA 3.574 3.574 3.866 -0.292 RESID 461 (Q): H 8.351 8.351 8.667 -0.316 RESID 462 (E): HA 3.930 3.930 4.205 -0.275 RESID 462 (E): H 8.870 8.870 8.736 0.134 RESID 463 (L): HA 4.195 4.195 4.419 -0.224 RESID 463 (L): H 7.372 7.372 7.727 -0.355 N HA C CA CB H RESID 430 (T): ----- -0.334 ----- ----- ----- -0.604 RESID 431 (A): ----- -0.403 ----- ----- ----- -0.575 RESID 432 (V): ----- -0.235 ----- ----- ----- 0.055 RESID 433 (S): ----- 0.235 ----- ----- ----- 0.049 RESID 434 (E): ----- -0.034 ----- ----- ----- -0.089 RESID 435 (W): ----- -0.145 ----- ----- ----- 0.113 RESID 436 (T): ----- -0.780 ----- ----- ----- 0.130 RESID 437 (E): ----- -0.437 ----- ----- ----- 0.224 RESID 438 (Y): ----- -0.143 ----- ----- ----- 0.320 RESID 439 (K): ----- 0.368 ----- ----- ----- -0.543 RESID 440 (T): ----- -0.276 ----- ----- ----- 0.080 RESID 441 (A): ----- -0.131 ----- ----- ----- 0.278 RESID 442 (D): ----- -0.086 ----- ----- ----- -0.110 RESID 443 (G): ----- ----- ----- ----- ----- -0.587 RESID 444 (K): ----- -0.370 ----- ----- ----- 0.129 RESID 445 (T): ----- -0.410 ----- ----- ----- 0.055 RESID 446 (Y): ----- 0.225 ----- ----- ----- 0.136 RESID 447 (Y): ----- -0.020 ----- ----- ----- -0.109 RESID 448 (Y): ----- -0.082 ----- ----- ----- -0.275 RESID 449 (N): ----- -0.918 ----- ----- ----- 0.019 RESID 450 (N): ----- -0.549 ----- ----- ----- 0.090 RESID 451 (R): ----- -0.334 ----- ----- ----- 0.301 RESID 452 (T): ----- -0.325 ----- ----- ----- -0.112 RESID 453 (D): ----- -0.673 ----- ----- ----- 0.012 RESID 454 (E): ----- -0.420 ----- ----- ----- -0.221 RESID 455 (S): ----- 0.121 ----- ----- ----- -0.210 RESID 456 (T): ----- -0.228 ----- ----- ----- 0.164 RESID 457 (W): ----- -0.156 ----- ----- ----- -0.561 RESID 458 (E): ----- -0.550 ----- ----- ----- 0.237 RESID 459 (K): ----- -1.465 ----- ----- ----- -0.320 RESID 460 (P): ----- -0.214 ----- ----- ----- ----- RESID 461 (Q): ----- -0.292 ----- ----- ----- -0.316 RESID 462 (E): ----- -0.275 ----- ----- ----- 0.134 RESID 463 (L): ----- -0.224 ----- ----- ----- -0.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 36 Average Difference: 0.273 +/- 0.348 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: 0.283 ppm Count: 34 Average Difference: 0.068 +/- 0.279 ppm