For BMRB entry 19503: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.159 0.403 RESID 2 (W): H 8.666 8.666 8.411 0.255 RESID 3 (F): HA 4.970 4.970 4.539 0.431 RESID 3 (F): H 9.545 9.545 8.748 0.797 RESID 4 (Y): HA 5.351 5.351 5.389 -0.038 RESID 4 (Y): H 9.247 9.247 8.641 0.606 RESID 5 (F): HA 5.669 5.669 5.420 0.249 RESID 5 (F): H 9.728 9.728 9.203 0.525 RESID 6 (N): HA 4.326 4.326 4.448 -0.122 RESID 6 (N): H 8.374 8.374 8.826 -0.452 RESID 7 (R): HA 3.846 3.846 3.747 0.099 RESID 7 (R): H 8.391 8.391 7.779 0.612 RESID 8 (I): HA 3.835 3.835 3.856 -0.021 RESID 8 (I): H 8.067 8.067 7.565 0.502 RESID 9 (T): HA 4.174 4.174 4.334 -0.160 RESID 9 (T): H 7.709 7.709 8.054 -0.345 RESID 10 (G): H 8.311 8.311 8.099 0.212 RESID 11 (K): HA 4.294 4.294 4.819 -0.525 RESID 11 (K): H 7.005 7.005 7.427 -0.422 RESID 12 (R): HA 6.152 6.152 5.909 0.243 RESID 12 (R): H 8.517 8.517 8.618 -0.101 RESID 13 (Q): HA 4.842 4.842 4.914 -0.072 RESID 13 (Q): H 9.431 9.431 8.794 0.637 RESID 14 (F): HA 4.911 4.911 4.762 0.149 RESID 14 (F): H 9.110 9.110 8.835 0.275 RESID 15 (E): HA 4.371 4.371 4.504 -0.133 RESID 15 (E): H 8.138 8.138 7.900 0.238 RESID 16 (R): HA 2.901 2.901 3.553 -0.651 RESID 16 (R): H 8.549 8.549 8.439 0.110 RESID 17 (P): HA 3.787 3.787 3.216 0.571 RESID 18 (K): HA 4.177 4.177 4.057 0.120 RESID 18 (K): H 8.296 8.296 7.490 0.806 RESID 19 (G): H 8.443 8.443 8.363 0.080 RESID 20 (L): HA 4.409 4.409 3.712 0.697 RESID 20 (L): H 8.552 8.552 7.355 1.197 RESID 21 (V): HA 4.282 4.282 4.406 -0.124 RESID 21 (V): H 8.018 8.018 7.428 0.590 RESID 22 (K): HA 4.349 4.349 4.502 -0.153 RESID 22 (K): H 8.371 8.371 8.358 0.013 RESID 23 (G): H 8.919 8.919 8.479 0.440 RESID 24 (W): HA 5.125 5.125 4.615 0.510 RESID 24 (W): H 8.079 8.079 7.553 0.526 RESID 25 (E): HA 4.912 4.912 4.696 0.216 RESID 25 (E): H 9.756 9.756 9.028 0.728 RESID 26 (K): HA 4.624 4.624 4.964 -0.340 RESID 26 (K): H 8.893 8.893 8.711 0.182 RESID 27 (R): HA 4.722 4.722 4.780 -0.058 RESID 27 (R): H 9.102 9.102 7.929 1.173 RESID 28 (W): HA 4.963 4.963 4.133 0.830 RESID 28 (W): H 8.426 8.426 8.677 -0.251 N HA C CA CB H RESID 3 (F): ----- 0.431 ----- ----- ----- 0.797 RESID 4 (Y): ----- -0.038 ----- ----- ----- 0.606 RESID 5 (F): ----- 0.249 ----- ----- ----- 0.525 RESID 6 (N): ----- -0.122 ----- ----- ----- -0.452 RESID 7 (R): ----- 0.099 ----- ----- ----- 0.612 RESID 8 (I): ----- -0.021 ----- ----- ----- 0.502 RESID 9 (T): ----- -0.160 ----- ----- ----- -0.345 RESID 10 (G): ----- ----- ----- ----- ----- 0.212 RESID 11 (K): ----- -0.525 ----- ----- ----- -0.422 RESID 12 (R): ----- 0.243 ----- ----- ----- -0.101 RESID 13 (Q): ----- -0.072 ----- ----- ----- 0.637 RESID 14 (F): ----- 0.149 ----- ----- ----- 0.275 RESID 15 (E): ----- -0.133 ----- ----- ----- 0.238 RESID 16 (R): ----- -0.651 ----- ----- ----- 0.110 RESID 17 (P): ----- 0.571 ----- ----- ----- ----- RESID 18 (K): ----- 0.120 ----- ----- ----- 0.806 RESID 19 (G): ----- ----- ----- ----- ----- 0.080 RESID 20 (L): ----- 0.697 ----- ----- ----- 1.197 RESID 21 (V): ----- -0.124 ----- ----- ----- 0.590 RESID 22 (K): ----- -0.153 ----- ----- ----- 0.013 RESID 23 (G): ----- ----- ----- ----- ----- 0.440 RESID 24 (W): ----- 0.510 ----- ----- ----- 0.526 RESID 25 (E): ----- 0.216 ----- ----- ----- 0.728 RESID 26 (K): ----- -0.340 ----- ----- ----- 0.182 RESID 27 (R): ----- -0.058 ----- ----- ----- 1.173 RESID 28 (W): ----- 0.830 ----- ----- ----- -0.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 30 Average Difference: -0.107 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 26 Average Difference: -0.344 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.431 0.130 RESID 2 (W): H 8.666 8.666 8.413 0.253 RESID 3 (F): HA 4.970 4.970 4.460 0.510 RESID 3 (F): H 9.545 9.545 8.923 0.622 RESID 4 (Y): HA 5.351 5.351 4.946 0.405 RESID 4 (Y): H 9.247 9.247 8.365 0.882 RESID 5 (F): HA 5.669 5.669 5.300 0.369 RESID 5 (F): H 9.728 9.728 8.140 1.588 RESID 6 (N): HA 4.326 4.326 4.463 -0.137 RESID 6 (N): H 8.374 8.374 8.704 -0.330 RESID 7 (R): HA 3.846 3.846 3.783 0.063 RESID 7 (R): H 8.391 8.391 7.793 0.598 RESID 8 (I): HA 3.835 3.835 3.854 -0.019 RESID 8 (I): H 8.067 8.067 7.571 0.496 RESID 9 (T): HA 4.174 4.174 4.309 -0.135 RESID 9 (T): H 7.709 7.709 8.209 -0.500 RESID 10 (G): H 8.311 8.311 7.889 0.422 RESID 11 (K): HA 4.294 4.294 4.689 -0.395 RESID 11 (K): H 7.005 7.005 7.253 -0.248 RESID 12 (R): HA 6.152 6.152 5.403 0.749 RESID 12 (R): H 8.517 8.517 8.629 -0.112 RESID 13 (Q): HA 4.842 4.842 4.613 0.229 RESID 13 (Q): H 9.431 9.431 8.601 0.830 RESID 14 (F): HA 4.911 4.911 4.112 0.799 RESID 14 (F): H 9.110 9.110 8.677 0.433 RESID 15 (E): HA 4.371 4.371 4.223 0.148 RESID 15 (E): H 8.138 8.138 7.800 0.338 RESID 16 (R): HA 2.901 2.901 4.165 -1.264 RESID 16 (R): H 8.549 8.549 8.454 0.095 RESID 17 (P): HA 3.787 3.787 3.295 0.492 RESID 18 (K): HA 4.177 4.177 3.998 0.179 RESID 18 (K): H 8.296 8.296 8.057 0.238 RESID 19 (G): H 8.443 8.443 8.680 -0.237 RESID 20 (L): HA 4.409 4.409 3.777 0.632 RESID 20 (L): H 8.552 8.552 7.803 0.749 RESID 21 (V): HA 4.282 4.282 4.419 -0.137 RESID 21 (V): H 8.018 8.018 7.645 0.373 RESID 22 (K): HA 4.349 4.349 4.505 -0.156 RESID 22 (K): H 8.371 8.371 8.255 0.116 RESID 23 (G): H 8.919 8.919 8.608 0.311 RESID 24 (W): HA 5.125 5.125 4.589 0.536 RESID 24 (W): H 8.079 8.079 7.908 0.171 RESID 25 (E): HA 4.912 4.912 4.617 0.295 RESID 25 (E): H 9.756 9.756 9.051 0.705 RESID 26 (K): HA 4.624 4.624 4.282 0.342 RESID 26 (K): H 8.893 8.893 8.527 0.366 RESID 27 (R): HA 4.722 4.722 4.693 0.029 RESID 27 (R): H 9.102 9.102 8.862 0.240 RESID 28 (W): HA 4.963 4.963 5.213 -0.250 RESID 28 (W): H 8.426 8.426 8.678 -0.252 N HA C CA CB H RESID 3 (F): ----- 0.510 ----- ----- ----- 0.622 RESID 4 (Y): ----- 0.405 ----- ----- ----- 0.882 RESID 5 (F): ----- 0.369 ----- ----- ----- 1.588 RESID 6 (N): ----- -0.137 ----- ----- ----- -0.330 RESID 7 (R): ----- 0.063 ----- ----- ----- 0.598 RESID 8 (I): ----- -0.019 ----- ----- ----- 0.496 RESID 9 (T): ----- -0.135 ----- ----- ----- -0.500 RESID 10 (G): ----- ----- ----- ----- ----- 0.422 RESID 11 (K): ----- -0.395 ----- ----- ----- -0.248 RESID 12 (R): ----- 0.749 ----- ----- ----- -0.112 RESID 13 (Q): ----- 0.229 ----- ----- ----- 0.830 RESID 14 (F): ----- 0.799 ----- ----- ----- 0.433 RESID 15 (E): ----- 0.148 ----- ----- ----- 0.338 RESID 16 (R): ----- -1.264 ----- ----- ----- 0.095 RESID 17 (P): ----- 0.492 ----- ----- ----- ----- RESID 18 (K): ----- 0.179 ----- ----- ----- 0.238 RESID 19 (G): ----- ----- ----- ----- ----- -0.237 RESID 20 (L): ----- 0.632 ----- ----- ----- 0.749 RESID 21 (V): ----- -0.137 ----- ----- ----- 0.373 RESID 22 (K): ----- -0.156 ----- ----- ----- 0.116 RESID 23 (G): ----- ----- ----- ----- ----- 0.311 RESID 24 (W): ----- 0.536 ----- ----- ----- 0.171 RESID 25 (E): ----- 0.295 ----- ----- ----- 0.705 RESID 26 (K): ----- 0.342 ----- ----- ----- 0.366 RESID 27 (R): ----- 0.029 ----- ----- ----- 0.240 RESID 28 (W): ----- -0.250 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 30 Average Difference: -0.163 +/- 0.407 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: 0.543 ppm Count: 26 Average Difference: -0.313 +/- 0.452 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.794 -0.233 RESID 2 (W): H 8.666 8.666 8.408 0.258 RESID 3 (F): HA 4.970 4.970 5.107 -0.137 RESID 3 (F): H 9.545 9.545 9.210 0.335 RESID 4 (Y): HA 5.351 5.351 4.983 0.368 RESID 4 (Y): H 9.247 9.247 8.775 0.472 RESID 5 (F): HA 5.669 5.669 5.284 0.385 RESID 5 (F): H 9.728 9.728 8.857 0.871 RESID 6 (N): HA 4.326 4.326 4.486 -0.160 RESID 6 (N): H 8.374 8.374 8.668 -0.294 RESID 7 (R): HA 3.846 3.846 3.747 0.099 RESID 7 (R): H 8.391 8.391 7.807 0.584 RESID 8 (I): HA 3.835 3.835 3.858 -0.023 RESID 8 (I): H 8.067 8.067 7.556 0.511 RESID 9 (T): HA 4.174 4.174 4.308 -0.134 RESID 9 (T): H 7.709 7.709 8.164 -0.455 RESID 10 (G): H 8.311 8.311 8.070 0.241 RESID 11 (K): HA 4.294 4.294 4.737 -0.443 RESID 11 (K): H 7.005 7.005 7.286 -0.281 RESID 12 (R): HA 6.152 6.152 5.559 0.593 RESID 12 (R): H 8.517 8.517 8.660 -0.143 RESID 13 (Q): HA 4.842 4.842 4.777 0.065 RESID 13 (Q): H 9.431 9.431 8.703 0.728 RESID 14 (F): HA 4.911 4.911 4.339 0.572 RESID 14 (F): H 9.110 9.110 8.808 0.302 RESID 15 (E): HA 4.371 4.371 4.159 0.212 RESID 15 (E): H 8.138 8.138 7.767 0.371 RESID 16 (R): HA 2.901 2.901 4.229 -1.328 RESID 16 (R): H 8.549 8.549 8.359 0.190 RESID 17 (P): HA 3.787 3.787 3.422 0.365 RESID 18 (K): HA 4.177 4.177 4.107 0.070 RESID 18 (K): H 8.296 8.296 7.904 0.392 RESID 19 (G): H 8.443 8.443 8.515 -0.072 RESID 20 (L): HA 4.409 4.409 3.868 0.541 RESID 20 (L): H 8.552 8.552 7.394 1.158 RESID 21 (V): HA 4.282 4.282 4.344 -0.062 RESID 21 (V): H 8.018 8.018 7.623 0.395 RESID 22 (K): HA 4.349 4.349 4.510 -0.161 RESID 22 (K): H 8.371 8.371 8.284 0.087 RESID 23 (G): H 8.919 8.919 8.633 0.286 RESID 24 (W): HA 5.125 5.125 4.634 0.491 RESID 24 (W): H 8.079 8.079 7.897 0.182 RESID 25 (E): HA 4.912 4.912 4.661 0.251 RESID 25 (E): H 9.756 9.756 9.030 0.726 RESID 26 (K): HA 4.624 4.624 4.734 -0.110 RESID 26 (K): H 8.893 8.893 8.664 0.229 RESID 27 (R): HA 4.722 4.722 4.899 -0.177 RESID 27 (R): H 9.102 9.102 8.986 0.116 RESID 28 (W): HA 4.963 4.963 4.610 0.353 RESID 28 (W): H 8.426 8.426 8.591 -0.165 N HA C CA CB H RESID 3 (F): ----- -0.137 ----- ----- ----- 0.335 RESID 4 (Y): ----- 0.368 ----- ----- ----- 0.472 RESID 5 (F): ----- 0.385 ----- ----- ----- 0.871 RESID 6 (N): ----- -0.160 ----- ----- ----- -0.294 RESID 7 (R): ----- 0.099 ----- ----- ----- 0.584 RESID 8 (I): ----- -0.023 ----- ----- ----- 0.511 RESID 9 (T): ----- -0.134 ----- ----- ----- -0.455 RESID 10 (G): ----- ----- ----- ----- ----- 0.241 RESID 11 (K): ----- -0.443 ----- ----- ----- -0.281 RESID 12 (R): ----- 0.593 ----- ----- ----- -0.143 RESID 13 (Q): ----- 0.065 ----- ----- ----- 0.728 RESID 14 (F): ----- 0.572 ----- ----- ----- 0.302 RESID 15 (E): ----- 0.212 ----- ----- ----- 0.371 RESID 16 (R): ----- -1.328 ----- ----- ----- 0.190 RESID 17 (P): ----- 0.365 ----- ----- ----- ----- RESID 18 (K): ----- 0.070 ----- ----- ----- 0.392 RESID 19 (G): ----- ----- ----- ----- ----- -0.072 RESID 20 (L): ----- 0.541 ----- ----- ----- 1.158 RESID 21 (V): ----- -0.062 ----- ----- ----- 0.395 RESID 22 (K): ----- -0.161 ----- ----- ----- 0.087 RESID 23 (G): ----- ----- ----- ----- ----- 0.286 RESID 24 (W): ----- 0.491 ----- ----- ----- 0.182 RESID 25 (E): ----- 0.251 ----- ----- ----- 0.726 RESID 26 (K): ----- -0.110 ----- ----- ----- 0.229 RESID 27 (R): ----- -0.177 ----- ----- ----- 0.116 RESID 28 (W): ----- 0.353 ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 30 Average Difference: -0.089 +/- 0.392 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: 0.456 ppm Count: 26 Average Difference: -0.270 +/- 0.375 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.689 -0.128 RESID 2 (W): H 8.666 8.666 8.530 0.136 RESID 3 (F): HA 4.970 4.970 5.115 -0.145 RESID 3 (F): H 9.545 9.545 9.182 0.363 RESID 4 (Y): HA 5.351 5.351 5.239 0.112 RESID 4 (Y): H 9.247 9.247 8.697 0.550 RESID 5 (F): HA 5.669 5.669 5.306 0.363 RESID 5 (F): H 9.728 9.728 8.570 1.158 RESID 6 (N): HA 4.326 4.326 4.478 -0.152 RESID 6 (N): H 8.374 8.374 8.462 -0.088 RESID 7 (R): HA 3.846 3.846 3.836 0.010 RESID 7 (R): H 8.391 8.391 7.748 0.643 RESID 8 (I): HA 3.835 3.835 3.894 -0.059 RESID 8 (I): H 8.067 8.067 7.657 0.410 RESID 9 (T): HA 4.174 4.174 4.340 -0.167 RESID 9 (T): H 7.709 7.709 8.211 -0.502 RESID 10 (G): H 8.311 8.311 7.594 0.717 RESID 11 (K): HA 4.294 4.294 4.743 -0.449 RESID 11 (K): H 7.005 7.005 7.411 -0.406 RESID 12 (R): HA 6.152 6.152 5.704 0.448 RESID 12 (R): H 8.517 8.517 8.612 -0.095 RESID 13 (Q): HA 4.842 4.842 4.717 0.125 RESID 13 (Q): H 9.431 9.431 8.803 0.628 RESID 14 (F): HA 4.911 4.911 4.211 0.700 RESID 14 (F): H 9.110 9.110 8.641 0.469 RESID 15 (E): HA 4.371 4.371 4.196 0.175 RESID 15 (E): H 8.138 8.138 7.833 0.305 RESID 16 (R): HA 2.901 2.901 4.205 -1.304 RESID 16 (R): H 8.549 8.549 8.498 0.051 RESID 17 (P): HA 3.787 3.787 3.369 0.418 RESID 18 (K): HA 4.177 4.177 4.122 0.055 RESID 18 (K): H 8.296 8.296 8.074 0.222 RESID 19 (G): H 8.443 8.443 8.650 -0.207 RESID 20 (L): HA 4.409 4.409 3.862 0.547 RESID 20 (L): H 8.552 8.552 7.494 1.058 RESID 21 (V): HA 4.282 4.282 4.425 -0.143 RESID 21 (V): H 8.018 8.018 7.736 0.282 RESID 22 (K): HA 4.349 4.349 4.567 -0.218 RESID 22 (K): H 8.371 8.371 8.172 0.199 RESID 23 (G): H 8.919 8.919 8.625 0.294 RESID 24 (W): HA 5.125 5.125 4.600 0.525 RESID 24 (W): H 8.079 8.079 7.908 0.171 RESID 25 (E): HA 4.912 4.912 4.655 0.257 RESID 25 (E): H 9.756 9.756 9.020 0.736 RESID 26 (K): HA 4.624 4.624 4.675 -0.051 RESID 26 (K): H 8.893 8.893 8.638 0.255 RESID 27 (R): HA 4.722 4.722 4.904 -0.182 RESID 27 (R): H 9.102 9.102 8.883 0.219 RESID 28 (W): HA 4.963 4.963 4.307 0.656 RESID 28 (W): H 8.426 8.426 8.613 -0.187 N HA C CA CB H RESID 3 (F): ----- -0.145 ----- ----- ----- 0.363 RESID 4 (Y): ----- 0.112 ----- ----- ----- 0.550 RESID 5 (F): ----- 0.363 ----- ----- ----- 1.158 RESID 6 (N): ----- -0.152 ----- ----- ----- -0.088 RESID 7 (R): ----- 0.010 ----- ----- ----- 0.643 RESID 8 (I): ----- -0.059 ----- ----- ----- 0.410 RESID 9 (T): ----- -0.167 ----- ----- ----- -0.502 RESID 10 (G): ----- ----- ----- ----- ----- 0.717 RESID 11 (K): ----- -0.449 ----- ----- ----- -0.406 RESID 12 (R): ----- 0.448 ----- ----- ----- -0.095 RESID 13 (Q): ----- 0.125 ----- ----- ----- 0.628 RESID 14 (F): ----- 0.700 ----- ----- ----- 0.469 RESID 15 (E): ----- 0.175 ----- ----- ----- 0.305 RESID 16 (R): ----- -1.304 ----- ----- ----- 0.051 RESID 17 (P): ----- 0.418 ----- ----- ----- ----- RESID 18 (K): ----- 0.055 ----- ----- ----- 0.222 RESID 19 (G): ----- ----- ----- ----- ----- -0.207 RESID 20 (L): ----- 0.547 ----- ----- ----- 1.058 RESID 21 (V): ----- -0.143 ----- ----- ----- 0.282 RESID 22 (K): ----- -0.218 ----- ----- ----- 0.199 RESID 23 (G): ----- ----- ----- ----- ----- 0.294 RESID 24 (W): ----- 0.525 ----- ----- ----- 0.171 RESID 25 (E): ----- 0.257 ----- ----- ----- 0.736 RESID 26 (K): ----- -0.051 ----- ----- ----- 0.255 RESID 27 (R): ----- -0.182 ----- ----- ----- 0.219 RESID 28 (W): ----- 0.656 ----- ----- ----- -0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 30 Average Difference: -0.091 +/- 0.399 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: 0.487 ppm Count: 26 Average Difference: -0.284 +/- 0.404 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.944 -0.383 RESID 2 (W): H 8.666 8.666 8.384 0.282 RESID 3 (F): HA 4.970 4.970 5.139 -0.169 RESID 3 (F): H 9.545 9.545 9.251 0.294 RESID 4 (Y): HA 5.351 5.351 5.028 0.323 RESID 4 (Y): H 9.247 9.247 8.840 0.407 RESID 5 (F): HA 5.669 5.669 5.320 0.349 RESID 5 (F): H 9.728 9.728 9.104 0.624 RESID 6 (N): HA 4.326 4.326 4.382 -0.056 RESID 6 (N): H 8.374 8.374 8.741 -0.367 RESID 7 (R): HA 3.846 3.846 3.753 0.093 RESID 7 (R): H 8.391 8.391 7.713 0.678 RESID 8 (I): HA 3.835 3.835 3.974 -0.139 RESID 8 (I): H 8.067 8.067 7.405 0.662 RESID 9 (T): HA 4.174 4.174 4.328 -0.154 RESID 9 (T): H 7.709 7.709 8.153 -0.444 RESID 10 (G): H 8.311 8.311 8.189 0.122 RESID 11 (K): HA 4.294 4.294 4.792 -0.498 RESID 11 (K): H 7.005 7.005 7.318 -0.313 RESID 12 (R): HA 6.152 6.152 5.845 0.307 RESID 12 (R): H 8.517 8.517 8.622 -0.105 RESID 13 (Q): HA 4.842 4.842 4.752 0.090 RESID 13 (Q): H 9.431 9.431 8.771 0.660 RESID 14 (F): HA 4.911 4.911 4.413 0.498 RESID 14 (F): H 9.110 9.110 8.781 0.329 RESID 15 (E): HA 4.371 4.371 4.020 0.351 RESID 15 (E): H 8.138 8.138 7.717 0.421 RESID 16 (R): HA 2.901 2.901 4.189 -1.288 RESID 16 (R): H 8.549 8.549 8.424 0.126 RESID 17 (P): HA 3.787 3.787 3.387 0.400 RESID 18 (K): HA 4.177 4.177 4.168 0.009 RESID 18 (K): H 8.296 8.296 7.606 0.690 RESID 19 (G): H 8.443 8.443 8.407 0.036 RESID 20 (L): HA 4.409 4.409 3.894 0.515 RESID 20 (L): H 8.552 8.552 7.341 1.211 RESID 21 (V): HA 4.282 4.282 4.362 -0.080 RESID 21 (V): H 8.018 8.018 7.680 0.338 RESID 22 (K): HA 4.349 4.349 4.503 -0.154 RESID 22 (K): H 8.371 8.371 8.286 0.085 RESID 23 (G): H 8.919 8.919 8.514 0.405 RESID 24 (W): HA 5.125 5.125 4.631 0.494 RESID 24 (W): H 8.079 8.079 7.896 0.183 RESID 25 (E): HA 4.912 4.912 4.673 0.239 RESID 25 (E): H 9.756 9.756 8.996 0.760 RESID 26 (K): HA 4.624 4.624 4.988 -0.364 RESID 26 (K): H 8.893 8.893 8.698 0.195 RESID 27 (R): HA 4.722 4.722 4.887 -0.165 RESID 27 (R): H 9.102 9.102 9.068 0.034 RESID 28 (W): HA 4.963 4.963 4.736 0.227 RESID 28 (W): H 8.426 8.426 8.657 -0.231 N HA C CA CB H RESID 3 (F): ----- -0.169 ----- ----- ----- 0.294 RESID 4 (Y): ----- 0.323 ----- ----- ----- 0.407 RESID 5 (F): ----- 0.349 ----- ----- ----- 0.624 RESID 6 (N): ----- -0.056 ----- ----- ----- -0.367 RESID 7 (R): ----- 0.093 ----- ----- ----- 0.678 RESID 8 (I): ----- -0.139 ----- ----- ----- 0.662 RESID 9 (T): ----- -0.154 ----- ----- ----- -0.444 RESID 10 (G): ----- ----- ----- ----- ----- 0.122 RESID 11 (K): ----- -0.498 ----- ----- ----- -0.313 RESID 12 (R): ----- 0.307 ----- ----- ----- -0.105 RESID 13 (Q): ----- 0.090 ----- ----- ----- 0.660 RESID 14 (F): ----- 0.498 ----- ----- ----- 0.329 RESID 15 (E): ----- 0.351 ----- ----- ----- 0.421 RESID 16 (R): ----- -1.288 ----- ----- ----- 0.126 RESID 17 (P): ----- 0.400 ----- ----- ----- ----- RESID 18 (K): ----- 0.009 ----- ----- ----- 0.690 RESID 19 (G): ----- ----- ----- ----- ----- 0.036 RESID 20 (L): ----- 0.515 ----- ----- ----- 1.211 RESID 21 (V): ----- -0.080 ----- ----- ----- 0.338 RESID 22 (K): ----- -0.154 ----- ----- ----- 0.085 RESID 23 (G): ----- ----- ----- ----- ----- 0.405 RESID 24 (W): ----- 0.494 ----- ----- ----- 0.183 RESID 25 (E): ----- 0.239 ----- ----- ----- 0.760 RESID 26 (K): ----- -0.364 ----- ----- ----- 0.195 RESID 27 (R): ----- -0.165 ----- ----- ----- 0.034 RESID 28 (W): ----- 0.227 ----- ----- ----- -0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 30 Average Difference: -0.046 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 26 Average Difference: -0.272 +/- 0.391 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.229 0.332 RESID 2 (W): H 8.666 8.666 8.156 0.510 RESID 3 (F): HA 4.970 4.970 4.819 0.151 RESID 3 (F): H 9.545 9.545 8.288 1.257 RESID 4 (Y): HA 5.351 5.351 5.130 0.221 RESID 4 (Y): H 9.247 9.247 8.069 1.178 RESID 5 (F): HA 5.669 5.669 5.183 0.486 RESID 5 (F): H 9.728 9.728 9.606 0.122 RESID 6 (N): HA 4.326 4.326 4.363 -0.037 RESID 6 (N): H 8.374 8.374 8.670 -0.296 RESID 7 (R): HA 3.846 3.846 3.717 0.129 RESID 7 (R): H 8.391 8.391 7.758 0.633 RESID 8 (I): HA 3.835 3.835 3.861 -0.026 RESID 8 (I): H 8.067 8.067 7.472 0.595 RESID 9 (T): HA 4.174 4.174 4.296 -0.122 RESID 9 (T): H 7.709 7.709 7.970 -0.261 RESID 10 (G): H 8.311 8.311 8.225 0.086 RESID 11 (K): HA 4.294 4.294 4.677 -0.383 RESID 11 (K): H 7.005 7.005 7.367 -0.361 RESID 12 (R): HA 6.152 6.152 5.693 0.459 RESID 12 (R): H 8.517 8.517 8.369 0.148 RESID 13 (Q): HA 4.842 4.842 4.466 0.376 RESID 13 (Q): H 9.431 9.431 8.309 1.122 RESID 14 (F): HA 4.911 4.911 4.882 0.029 RESID 14 (F): H 9.110 9.110 8.545 0.565 RESID 15 (E): HA 4.371 4.371 4.415 -0.044 RESID 15 (E): H 8.138 8.138 8.007 0.131 RESID 16 (R): HA 2.901 2.901 3.416 -0.515 RESID 16 (R): H 8.549 8.549 8.337 0.212 RESID 17 (P): HA 3.787 3.787 3.256 0.531 RESID 18 (K): HA 4.177 4.177 4.021 0.156 RESID 18 (K): H 8.296 8.296 7.193 1.103 RESID 19 (G): H 8.443 8.443 8.083 0.360 RESID 20 (L): HA 4.409 4.409 3.740 0.669 RESID 20 (L): H 8.552 8.552 7.246 1.306 RESID 21 (V): HA 4.282 4.282 4.422 -0.140 RESID 21 (V): H 8.018 8.018 7.442 0.576 RESID 22 (K): HA 4.349 4.349 4.622 -0.273 RESID 22 (K): H 8.371 8.371 8.462 -0.091 RESID 23 (G): H 8.919 8.919 8.779 0.140 RESID 24 (W): HA 5.125 5.125 4.639 0.486 RESID 24 (W): H 8.079 8.079 7.610 0.469 RESID 25 (E): HA 4.912 4.912 4.836 0.076 RESID 25 (E): H 9.756 9.756 8.766 0.990 RESID 26 (K): HA 4.624 4.624 4.873 -0.249 RESID 26 (K): H 8.893 8.893 8.824 0.069 RESID 27 (R): HA 4.722 4.722 4.130 0.592 RESID 27 (R): H 9.102 9.102 8.678 0.424 RESID 28 (W): HA 4.963 4.963 4.329 0.634 RESID 28 (W): H 8.426 8.426 8.783 -0.357 N HA C CA CB H RESID 3 (F): ----- 0.151 ----- ----- ----- 1.257 RESID 4 (Y): ----- 0.221 ----- ----- ----- 1.178 RESID 5 (F): ----- 0.486 ----- ----- ----- 0.122 RESID 6 (N): ----- -0.037 ----- ----- ----- -0.296 RESID 7 (R): ----- 0.129 ----- ----- ----- 0.633 RESID 8 (I): ----- -0.026 ----- ----- ----- 0.595 RESID 9 (T): ----- -0.122 ----- ----- ----- -0.261 RESID 10 (G): ----- ----- ----- ----- ----- 0.086 RESID 11 (K): ----- -0.383 ----- ----- ----- -0.361 RESID 12 (R): ----- 0.459 ----- ----- ----- 0.148 RESID 13 (Q): ----- 0.376 ----- ----- ----- 1.122 RESID 14 (F): ----- 0.029 ----- ----- ----- 0.565 RESID 15 (E): ----- -0.044 ----- ----- ----- 0.131 RESID 16 (R): ----- -0.515 ----- ----- ----- 0.212 RESID 17 (P): ----- 0.531 ----- ----- ----- ----- RESID 18 (K): ----- 0.156 ----- ----- ----- 1.103 RESID 19 (G): ----- ----- ----- ----- ----- 0.360 RESID 20 (L): ----- 0.669 ----- ----- ----- 1.306 RESID 21 (V): ----- -0.140 ----- ----- ----- 0.576 RESID 22 (K): ----- -0.273 ----- ----- ----- -0.091 RESID 23 (G): ----- ----- ----- ----- ----- 0.140 RESID 24 (W): ----- 0.486 ----- ----- ----- 0.469 RESID 25 (E): ----- 0.076 ----- ----- ----- 0.990 RESID 26 (K): ----- -0.249 ----- ----- ----- 0.069 RESID 27 (R): ----- 0.592 ----- ----- ----- 0.424 RESID 28 (W): ----- 0.634 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 30 Average Difference: -0.152 +/- 0.322 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: 0.647 ppm Count: 26 Average Difference: -0.409 +/- 0.511 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.719 -0.158 RESID 2 (W): H 8.666 8.666 8.429 0.237 RESID 3 (F): HA 4.970 4.970 5.067 -0.097 RESID 3 (F): H 9.545 9.545 9.173 0.372 RESID 4 (Y): HA 5.351 5.351 5.062 0.289 RESID 4 (Y): H 9.247 9.247 8.707 0.540 RESID 5 (F): HA 5.669 5.669 5.283 0.386 RESID 5 (F): H 9.728 9.728 8.880 0.848 RESID 6 (N): HA 4.326 4.326 4.474 -0.148 RESID 6 (N): H 8.374 8.374 8.637 -0.263 RESID 7 (R): HA 3.846 3.846 3.763 0.083 RESID 7 (R): H 8.391 8.391 7.806 0.585 RESID 8 (I): HA 3.835 3.835 3.900 -0.065 RESID 8 (I): H 8.067 8.067 7.572 0.495 RESID 9 (T): HA 4.174 4.174 4.281 -0.107 RESID 9 (T): H 7.709 7.709 8.170 -0.461 RESID 10 (G): H 8.311 8.311 7.981 0.330 RESID 11 (K): HA 4.294 4.294 4.755 -0.461 RESID 11 (K): H 7.005 7.005 7.284 -0.279 RESID 12 (R): HA 6.152 6.152 5.533 0.619 RESID 12 (R): H 8.517 8.517 8.675 -0.158 RESID 13 (Q): HA 4.842 4.842 4.783 0.059 RESID 13 (Q): H 9.431 9.431 8.698 0.733 RESID 14 (F): HA 4.911 4.911 4.236 0.675 RESID 14 (F): H 9.110 9.110 8.751 0.359 RESID 15 (E): HA 4.371 4.371 4.067 0.304 RESID 15 (E): H 8.138 8.138 7.811 0.327 RESID 16 (R): HA 2.901 2.901 4.191 -1.290 RESID 16 (R): H 8.549 8.549 8.384 0.165 RESID 17 (P): HA 3.787 3.787 3.355 0.432 RESID 18 (K): HA 4.177 4.177 3.999 0.178 RESID 18 (K): H 8.296 8.296 7.925 0.371 RESID 19 (G): H 8.443 8.443 8.664 -0.221 RESID 20 (L): HA 4.409 4.409 3.841 0.569 RESID 20 (L): H 8.552 8.552 7.592 0.960 RESID 21 (V): HA 4.282 4.282 4.422 -0.140 RESID 21 (V): H 8.018 8.018 7.596 0.422 RESID 22 (K): HA 4.349 4.349 4.522 -0.173 RESID 22 (K): H 8.371 8.371 8.415 -0.044 RESID 23 (G): H 8.919 8.919 8.737 0.182 RESID 24 (W): HA 5.125 5.125 4.633 0.492 RESID 24 (W): H 8.079 8.079 7.592 0.487 RESID 25 (E): HA 4.912 4.912 4.661 0.251 RESID 25 (E): H 9.756 9.756 9.063 0.693 RESID 26 (K): HA 4.624 4.624 4.677 -0.053 RESID 26 (K): H 8.893 8.893 8.674 0.219 RESID 27 (R): HA 4.722 4.722 4.885 -0.163 RESID 27 (R): H 9.102 9.102 8.961 0.141 RESID 28 (W): HA 4.963 4.963 4.372 0.591 RESID 28 (W): H 8.426 8.426 8.608 -0.182 N HA C CA CB H RESID 3 (F): ----- -0.097 ----- ----- ----- 0.372 RESID 4 (Y): ----- 0.289 ----- ----- ----- 0.540 RESID 5 (F): ----- 0.386 ----- ----- ----- 0.848 RESID 6 (N): ----- -0.148 ----- ----- ----- -0.263 RESID 7 (R): ----- 0.083 ----- ----- ----- 0.585 RESID 8 (I): ----- -0.065 ----- ----- ----- 0.495 RESID 9 (T): ----- -0.107 ----- ----- ----- -0.461 RESID 10 (G): ----- ----- ----- ----- ----- 0.330 RESID 11 (K): ----- -0.461 ----- ----- ----- -0.279 RESID 12 (R): ----- 0.619 ----- ----- ----- -0.158 RESID 13 (Q): ----- 0.059 ----- ----- ----- 0.733 RESID 14 (F): ----- 0.675 ----- ----- ----- 0.359 RESID 15 (E): ----- 0.304 ----- ----- ----- 0.327 RESID 16 (R): ----- -1.290 ----- ----- ----- 0.165 RESID 17 (P): ----- 0.432 ----- ----- ----- ----- RESID 18 (K): ----- 0.178 ----- ----- ----- 0.371 RESID 19 (G): ----- ----- ----- ----- ----- -0.221 RESID 20 (L): ----- 0.569 ----- ----- ----- 0.960 RESID 21 (V): ----- -0.140 ----- ----- ----- 0.422 RESID 22 (K): ----- -0.173 ----- ----- ----- -0.044 RESID 23 (G): ----- ----- ----- ----- ----- 0.182 RESID 24 (W): ----- 0.492 ----- ----- ----- 0.487 RESID 25 (E): ----- 0.251 ----- ----- ----- 0.693 RESID 26 (K): ----- -0.053 ----- ----- ----- 0.219 RESID 27 (R): ----- -0.163 ----- ----- ----- 0.141 RESID 28 (W): ----- 0.591 ----- ----- ----- -0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 30 Average Difference: -0.118 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 26 Average Difference: -0.264 +/- 0.370 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.504 0.057 RESID 2 (W): H 8.666 8.666 8.457 0.209 RESID 3 (F): HA 4.970 4.970 5.102 -0.132 RESID 3 (F): H 9.545 9.545 8.798 0.747 RESID 4 (Y): HA 5.351 5.351 5.568 -0.217 RESID 4 (Y): H 9.247 9.247 8.966 0.281 RESID 5 (F): HA 5.669 5.669 5.388 0.281 RESID 5 (F): H 9.728 9.728 8.892 0.836 RESID 6 (N): HA 4.326 4.326 4.331 -0.005 RESID 6 (N): H 8.374 8.374 8.685 -0.311 RESID 7 (R): HA 3.846 3.846 3.749 0.097 RESID 7 (R): H 8.391 8.391 7.781 0.610 RESID 8 (I): HA 3.835 3.835 3.996 -0.161 RESID 8 (I): H 8.067 8.067 7.427 0.640 RESID 9 (T): HA 4.174 4.174 4.303 -0.129 RESID 9 (T): H 7.709 7.709 8.174 -0.465 RESID 10 (G): H 8.311 8.311 8.135 0.176 RESID 11 (K): HA 4.294 4.294 4.790 -0.496 RESID 11 (K): H 7.005 7.005 7.304 -0.299 RESID 12 (R): HA 6.152 6.152 5.850 0.302 RESID 12 (R): H 8.517 8.517 8.547 -0.030 RESID 13 (Q): HA 4.842 4.842 4.593 0.249 RESID 13 (Q): H 9.431 9.431 8.682 0.749 RESID 14 (F): HA 4.911 4.911 4.446 0.465 RESID 14 (F): H 9.110 9.110 8.865 0.245 RESID 15 (E): HA 4.371 4.371 4.073 0.298 RESID 15 (E): H 8.138 8.138 7.898 0.240 RESID 16 (R): HA 2.901 2.901 4.201 -1.300 RESID 16 (R): H 8.549 8.549 8.446 0.103 RESID 17 (P): HA 3.787 3.787 3.393 0.394 RESID 18 (K): HA 4.177 4.177 4.139 0.038 RESID 18 (K): H 8.296 8.296 7.448 0.848 RESID 19 (G): H 8.443 8.443 8.374 0.069 RESID 20 (L): HA 4.409 4.409 3.890 0.519 RESID 20 (L): H 8.552 8.552 7.368 1.184 RESID 21 (V): HA 4.282 4.282 4.454 -0.172 RESID 21 (V): H 8.018 8.018 7.657 0.360 RESID 22 (K): HA 4.349 4.349 4.518 -0.169 RESID 22 (K): H 8.371 8.371 8.409 -0.038 RESID 23 (G): H 8.919 8.919 8.743 0.176 RESID 24 (W): HA 5.125 5.125 4.696 0.429 RESID 24 (W): H 8.079 8.079 7.623 0.456 RESID 25 (E): HA 4.912 4.912 4.692 0.220 RESID 25 (E): H 9.756 9.756 9.143 0.613 RESID 26 (K): HA 4.624 4.624 4.674 -0.050 RESID 26 (K): H 8.893 8.893 8.723 0.170 RESID 27 (R): HA 4.722 4.722 4.706 0.016 RESID 27 (R): H 9.102 9.102 9.275 -0.173 RESID 28 (W): HA 4.963 4.963 3.933 1.030 RESID 28 (W): H 8.426 8.426 8.442 -0.016 N HA C CA CB H RESID 3 (F): ----- -0.132 ----- ----- ----- 0.747 RESID 4 (Y): ----- -0.217 ----- ----- ----- 0.281 RESID 5 (F): ----- 0.281 ----- ----- ----- 0.836 RESID 6 (N): ----- -0.005 ----- ----- ----- -0.311 RESID 7 (R): ----- 0.097 ----- ----- ----- 0.610 RESID 8 (I): ----- -0.161 ----- ----- ----- 0.640 RESID 9 (T): ----- -0.129 ----- ----- ----- -0.465 RESID 10 (G): ----- ----- ----- ----- ----- 0.176 RESID 11 (K): ----- -0.496 ----- ----- ----- -0.299 RESID 12 (R): ----- 0.302 ----- ----- ----- -0.030 RESID 13 (Q): ----- 0.249 ----- ----- ----- 0.749 RESID 14 (F): ----- 0.465 ----- ----- ----- 0.245 RESID 15 (E): ----- 0.298 ----- ----- ----- 0.240 RESID 16 (R): ----- -1.300 ----- ----- ----- 0.103 RESID 17 (P): ----- 0.394 ----- ----- ----- ----- RESID 18 (K): ----- 0.038 ----- ----- ----- 0.848 RESID 19 (G): ----- ----- ----- ----- ----- 0.069 RESID 20 (L): ----- 0.519 ----- ----- ----- 1.184 RESID 21 (V): ----- -0.172 ----- ----- ----- 0.360 RESID 22 (K): ----- -0.169 ----- ----- ----- -0.038 RESID 23 (G): ----- ----- ----- ----- ----- 0.176 RESID 24 (W): ----- 0.429 ----- ----- ----- 0.456 RESID 25 (E): ----- 0.220 ----- ----- ----- 0.613 RESID 26 (K): ----- -0.050 ----- ----- ----- 0.170 RESID 27 (R): ----- 0.016 ----- ----- ----- -0.173 RESID 28 (W): ----- 1.030 ----- ----- ----- -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: 0.403 ppm Count: 30 Average Difference: -0.086 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 26 Average Difference: -0.284 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 4.396 1.165 RESID 2 (W): H 8.666 8.666 7.939 0.727 RESID 3 (F): HA 4.970 4.970 5.089 -0.119 RESID 3 (F): H 9.545 9.545 6.425 3.120 RESID 4 (Y): HA 5.351 5.351 4.646 0.705 RESID 4 (Y): H 9.247 9.247 7.782 1.465 RESID 5 (F): HA 5.669 5.669 5.463 0.206 RESID 5 (F): H 9.728 9.728 8.578 1.150 RESID 6 (N): HA 4.326 4.326 4.658 -0.332 RESID 6 (N): H 8.374 8.374 9.030 -0.656 RESID 7 (R): HA 3.846 3.846 3.536 0.310 RESID 7 (R): H 8.391 8.391 8.154 0.237 RESID 8 (I): HA 3.835 3.835 3.865 -0.030 RESID 8 (I): H 8.067 8.067 7.843 0.224 RESID 9 (T): HA 4.174 4.174 4.273 -0.099 RESID 9 (T): H 7.709 7.709 7.610 0.099 RESID 10 (G): H 8.311 8.311 8.130 0.181 RESID 11 (K): HA 4.294 4.294 4.462 -0.168 RESID 11 (K): H 7.005 7.005 7.360 -0.355 RESID 12 (R): HA 6.152 6.152 5.953 0.199 RESID 12 (R): H 8.517 8.517 8.558 -0.041 RESID 13 (Q): HA 4.842 4.842 4.587 0.255 RESID 13 (Q): H 9.431 9.431 8.673 0.758 RESID 14 (F): HA 4.911 4.911 4.522 0.389 RESID 14 (F): H 9.110 9.110 8.575 0.535 RESID 15 (E): HA 4.371 4.371 4.386 -0.015 RESID 15 (E): H 8.138 8.138 7.933 0.205 RESID 16 (R): HA 2.901 2.901 3.723 -0.822 RESID 16 (R): H 8.549 8.549 8.493 0.056 RESID 17 (P): HA 3.787 3.787 3.563 0.224 RESID 18 (K): HA 4.177 4.177 4.211 -0.034 RESID 18 (K): H 8.296 8.296 8.837 -0.541 RESID 19 (G): H 8.443 8.443 7.800 0.643 RESID 20 (L): HA 4.409 4.409 4.524 -0.115 RESID 20 (L): H 8.552 8.552 8.007 0.545 RESID 21 (V): HA 4.282 4.282 3.850 0.432 RESID 21 (V): H 8.018 8.018 7.884 0.134 RESID 22 (K): HA 4.349 4.349 3.983 0.366 RESID 22 (K): H 8.371 8.371 8.782 -0.411 RESID 23 (G): H 8.919 8.919 8.420 0.499 RESID 24 (W): HA 5.125 5.125 4.696 0.429 RESID 24 (W): H 8.079 8.079 7.918 0.161 RESID 25 (E): HA 4.912 4.912 4.716 0.196 RESID 25 (E): H 9.756 9.756 8.882 0.874 RESID 26 (K): HA 4.624 4.624 4.035 0.589 RESID 26 (K): H 8.893 8.893 8.710 0.183 RESID 27 (R): HA 4.722 4.722 4.847 -0.125 RESID 27 (R): H 9.102 9.102 8.461 0.641 RESID 28 (W): HA 4.963 4.963 4.177 0.786 RESID 28 (W): H 8.426 8.426 9.056 -0.630 N HA C CA CB H RESID 3 (F): ----- -0.119 ----- ----- ----- 3.120 RESID 4 (Y): ----- 0.705 ----- ----- ----- 1.465 RESID 5 (F): ----- 0.206 ----- ----- ----- 1.150 RESID 6 (N): ----- -0.332 ----- ----- ----- -0.656 RESID 7 (R): ----- 0.310 ----- ----- ----- 0.237 RESID 8 (I): ----- -0.030 ----- ----- ----- 0.224 RESID 9 (T): ----- -0.099 ----- ----- ----- 0.099 RESID 10 (G): ----- ----- ----- ----- ----- 0.181 RESID 11 (K): ----- -0.168 ----- ----- ----- -0.355 RESID 12 (R): ----- 0.199 ----- ----- ----- -0.041 RESID 13 (Q): ----- 0.255 ----- ----- ----- 0.758 RESID 14 (F): ----- 0.389 ----- ----- ----- 0.535 RESID 15 (E): ----- -0.015 ----- ----- ----- 0.205 RESID 16 (R): ----- -0.822 ----- ----- ----- 0.056 RESID 17 (P): ----- 0.224 ----- ----- ----- ----- RESID 18 (K): ----- -0.034 ----- ----- ----- -0.541 RESID 19 (G): ----- ----- ----- ----- ----- 0.643 RESID 20 (L): ----- -0.115 ----- ----- ----- 0.545 RESID 21 (V): ----- 0.432 ----- ----- ----- 0.134 RESID 22 (K): ----- 0.366 ----- ----- ----- -0.411 RESID 23 (G): ----- ----- ----- ----- ----- 0.499 RESID 24 (W): ----- 0.429 ----- ----- ----- 0.161 RESID 25 (E): ----- 0.196 ----- ----- ----- 0.874 RESID 26 (K): ----- 0.589 ----- ----- ----- 0.183 RESID 27 (R): ----- -0.125 ----- ----- ----- 0.641 RESID 28 (W): ----- 0.786 ----- ----- ----- -0.630 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: 30 Average Difference: -0.200 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.842 ppm Count: 26 Average Difference: -0.377 +/- 0.767 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 6.044 -0.483 RESID 2 (W): H 8.666 8.666 8.442 0.224 RESID 3 (F): HA 4.970 4.970 4.696 0.274 RESID 3 (F): H 9.545 9.545 8.452 1.093 RESID 4 (Y): HA 5.351 5.351 4.864 0.487 RESID 4 (Y): H 9.247 9.247 8.634 0.613 RESID 5 (F): HA 5.669 5.669 5.200 0.469 RESID 5 (F): H 9.728 9.728 8.690 1.038 RESID 6 (N): HA 4.326 4.326 4.377 -0.051 RESID 6 (N): H 8.374 8.374 8.572 -0.198 RESID 7 (R): HA 3.846 3.846 3.758 0.088 RESID 7 (R): H 8.391 8.391 7.697 0.694 RESID 8 (I): HA 3.835 3.835 3.975 -0.140 RESID 8 (I): H 8.067 8.067 7.383 0.684 RESID 9 (T): HA 4.174 4.174 4.293 -0.119 RESID 9 (T): H 7.709 7.709 8.063 -0.354 RESID 10 (G): H 8.311 8.311 8.179 0.132 RESID 11 (K): HA 4.294 4.294 4.697 -0.403 RESID 11 (K): H 7.005 7.005 7.233 -0.228 RESID 12 (R): HA 6.152 6.152 5.390 0.762 RESID 12 (R): H 8.517 8.517 8.648 -0.131 RESID 13 (Q): HA 4.842 4.842 4.707 0.135 RESID 13 (Q): H 9.431 9.431 8.632 0.799 RESID 14 (F): HA 4.911 4.911 4.149 0.762 RESID 14 (F): H 9.110 9.110 8.622 0.488 RESID 15 (E): HA 4.371 4.371 4.132 0.239 RESID 15 (E): H 8.138 8.138 7.706 0.432 RESID 16 (R): HA 2.901 2.901 4.142 -1.241 RESID 16 (R): H 8.549 8.549 8.421 0.128 RESID 17 (P): HA 3.787 3.787 3.308 0.479 RESID 18 (K): HA 4.177 4.177 3.991 0.186 RESID 18 (K): H 8.296 8.296 7.948 0.348 RESID 19 (G): H 8.443 8.443 8.633 -0.190 RESID 20 (L): HA 4.409 4.409 3.833 0.576 RESID 20 (L): H 8.552 8.552 7.560 0.992 RESID 21 (V): HA 4.282 4.282 4.328 -0.046 RESID 21 (V): H 8.018 8.018 7.567 0.451 RESID 22 (K): HA 4.349 4.349 4.490 -0.141 RESID 22 (K): H 8.371 8.371 8.287 0.084 RESID 23 (G): H 8.919 8.919 8.550 0.369 RESID 24 (W): HA 5.125 5.125 4.554 0.571 RESID 24 (W): H 8.079 8.079 7.861 0.218 RESID 25 (E): HA 4.912 4.912 4.527 0.385 RESID 25 (E): H 9.756 9.756 8.889 0.867 RESID 26 (K): HA 4.624 4.624 4.542 0.082 RESID 26 (K): H 8.893 8.893 8.259 0.634 RESID 27 (R): HA 4.722 4.722 4.808 -0.086 RESID 27 (R): H 9.102 9.102 8.558 0.544 RESID 28 (W): HA 4.963 4.963 5.231 -0.268 RESID 28 (W): H 8.426 8.426 8.834 -0.408 N HA C CA CB H RESID 3 (F): ----- 0.274 ----- ----- ----- 1.093 RESID 4 (Y): ----- 0.487 ----- ----- ----- 0.613 RESID 5 (F): ----- 0.469 ----- ----- ----- 1.038 RESID 6 (N): ----- -0.051 ----- ----- ----- -0.198 RESID 7 (R): ----- 0.088 ----- ----- ----- 0.694 RESID 8 (I): ----- -0.140 ----- ----- ----- 0.684 RESID 9 (T): ----- -0.119 ----- ----- ----- -0.354 RESID 10 (G): ----- ----- ----- ----- ----- 0.132 RESID 11 (K): ----- -0.403 ----- ----- ----- -0.228 RESID 12 (R): ----- 0.762 ----- ----- ----- -0.131 RESID 13 (Q): ----- 0.135 ----- ----- ----- 0.799 RESID 14 (F): ----- 0.762 ----- ----- ----- 0.488 RESID 15 (E): ----- 0.239 ----- ----- ----- 0.432 RESID 16 (R): ----- -1.241 ----- ----- ----- 0.128 RESID 17 (P): ----- 0.479 ----- ----- ----- ----- RESID 18 (K): ----- 0.186 ----- ----- ----- 0.348 RESID 19 (G): ----- ----- ----- ----- ----- -0.190 RESID 20 (L): ----- 0.576 ----- ----- ----- 0.992 RESID 21 (V): ----- -0.046 ----- ----- ----- 0.451 RESID 22 (K): ----- -0.141 ----- ----- ----- 0.084 RESID 23 (G): ----- ----- ----- ----- ----- 0.369 RESID 24 (W): ----- 0.571 ----- ----- ----- 0.218 RESID 25 (E): ----- 0.385 ----- ----- ----- 0.867 RESID 26 (K): ----- 0.082 ----- ----- ----- 0.634 RESID 27 (R): ----- -0.086 ----- ----- ----- 0.544 RESID 28 (W): ----- -0.268 ----- ----- ----- -0.408 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: 30 Average Difference: -0.125 +/- 0.414 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: 0.559 ppm Count: 26 Average Difference: -0.359 +/- 0.438 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.623 -0.062 RESID 2 (W): H 8.666 8.666 8.534 0.132 RESID 3 (F): HA 4.970 4.970 4.834 0.136 RESID 3 (F): H 9.545 9.545 9.138 0.407 RESID 4 (Y): HA 5.351 5.351 5.322 0.029 RESID 4 (Y): H 9.247 9.247 8.073 1.174 RESID 5 (F): HA 5.669 5.669 5.009 0.660 RESID 5 (F): H 9.728 9.728 8.872 0.856 RESID 6 (N): HA 4.326 4.326 4.301 0.025 RESID 6 (N): H 8.374 8.374 8.011 0.363 RESID 7 (R): HA 3.846 3.846 4.106 -0.260 RESID 7 (R): H 8.391 8.391 7.974 0.417 RESID 8 (I): HA 3.835 3.835 3.950 -0.115 RESID 8 (I): H 8.067 8.067 7.684 0.383 RESID 9 (T): HA 4.174 4.174 4.320 -0.146 RESID 9 (T): H 7.709 7.709 8.646 -0.937 RESID 10 (G): H 8.311 8.311 7.381 0.929 RESID 11 (K): HA 4.294 4.294 4.554 -0.260 RESID 11 (K): H 7.005 7.005 7.204 -0.199 RESID 12 (R): HA 6.152 6.152 4.501 1.651 RESID 12 (R): H 8.517 8.517 8.296 0.221 RESID 13 (Q): HA 4.842 4.842 4.630 0.212 RESID 13 (Q): H 9.431 9.431 8.387 1.044 RESID 14 (F): HA 4.911 4.911 4.448 0.463 RESID 14 (F): H 9.110 9.110 8.627 0.483 RESID 15 (E): HA 4.371 4.371 4.359 0.012 RESID 15 (E): H 8.138 8.138 7.902 0.236 RESID 16 (R): HA 2.901 2.901 4.128 -1.227 RESID 16 (R): H 8.549 8.549 8.577 -0.028 RESID 17 (P): HA 3.787 3.787 4.365 -0.578 RESID 18 (K): HA 4.177 4.177 -0.039 4.216 RESID 18 (K): H 8.296 8.296 7.868 0.428 RESID 19 (G): H 8.443 8.443 7.194 1.249 RESID 20 (L): HA 4.409 4.409 4.357 0.052 RESID 20 (L): H 8.552 8.552 7.736 0.816 RESID 21 (V): HA 4.282 4.282 4.473 -0.191 RESID 21 (V): H 8.018 8.018 7.335 0.683 RESID 22 (K): HA 4.349 4.349 4.563 -0.214 RESID 22 (K): H 8.371 8.371 8.610 -0.239 RESID 23 (G): H 8.919 8.919 8.798 0.121 RESID 24 (W): HA 5.125 5.125 4.762 0.363 RESID 24 (W): H 8.079 8.079 7.362 0.717 RESID 25 (E): HA 4.912 4.912 4.584 0.328 RESID 25 (E): H 9.756 9.756 8.894 0.862 RESID 26 (K): HA 4.624 4.624 4.366 0.258 RESID 26 (K): H 8.893 8.893 8.540 0.353 RESID 27 (R): HA 4.722 4.722 4.844 -0.122 RESID 27 (R): H 9.102 9.102 9.070 0.032 RESID 28 (W): HA 4.963 4.963 4.082 0.881 RESID 28 (W): H 8.426 8.426 8.602 -0.176 N HA C CA CB H RESID 3 (F): ----- 0.136 ----- ----- ----- 0.407 RESID 4 (Y): ----- 0.029 ----- ----- ----- 1.174 RESID 5 (F): ----- 0.660 ----- ----- ----- 0.856 RESID 6 (N): ----- 0.025 ----- ----- ----- 0.363 RESID 7 (R): ----- -0.260 ----- ----- ----- 0.417 RESID 8 (I): ----- -0.115 ----- ----- ----- 0.383 RESID 9 (T): ----- -0.146 ----- ----- ----- -0.937 RESID 10 (G): ----- ----- ----- ----- ----- 0.929 RESID 11 (K): ----- -0.260 ----- ----- ----- -0.199 RESID 12 (R): ----- 1.651 ----- ----- ----- 0.221 RESID 13 (Q): ----- 0.212 ----- ----- ----- 1.044 RESID 14 (F): ----- 0.463 ----- ----- ----- 0.483 RESID 15 (E): ----- 0.012 ----- ----- ----- 0.236 RESID 16 (R): ----- -1.227 ----- ----- ----- -0.028 RESID 17 (P): ----- -0.578 ----- ----- ----- ----- RESID 18 (K): ----- 4.216 ----- ----- ----- 0.428 RESID 19 (G): ----- ----- ----- ----- ----- 1.249 RESID 20 (L): ----- 0.052 ----- ----- ----- 0.816 RESID 21 (V): ----- -0.191 ----- ----- ----- 0.683 RESID 22 (K): ----- -0.214 ----- ----- ----- -0.239 RESID 23 (G): ----- ----- ----- ----- ----- 0.121 RESID 24 (W): ----- 0.363 ----- ----- ----- 0.717 RESID 25 (E): ----- 0.328 ----- ----- ----- 0.862 RESID 26 (K): ----- 0.258 ----- ----- ----- 0.353 RESID 27 (R): ----- -0.122 ----- ----- ----- 0.032 RESID 28 (W): ----- 0.881 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.914 ppm Count: 30 Average Difference: -0.251 +/- 0.894 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: 0.630 ppm Count: 26 Average Difference: -0.397 +/- 0.499 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.813 -0.252 RESID 2 (W): H 8.666 8.666 8.448 0.218 RESID 3 (F): HA 4.970 4.970 4.687 0.283 RESID 3 (F): H 9.545 9.545 8.845 0.700 RESID 4 (Y): HA 5.351 5.351 4.970 0.381 RESID 4 (Y): H 9.247 9.247 9.032 0.215 RESID 5 (F): HA 5.669 5.669 5.339 0.330 RESID 5 (F): H 9.728 9.728 8.422 1.306 RESID 6 (N): HA 4.326 4.326 4.428 -0.102 RESID 6 (N): H 8.374 8.374 8.810 -0.436 RESID 7 (R): HA 3.846 3.846 3.624 0.222 RESID 7 (R): H 8.391 8.391 7.954 0.437 RESID 8 (I): HA 3.835 3.835 3.847 -0.012 RESID 8 (I): H 8.067 8.067 7.664 0.403 RESID 9 (T): HA 4.174 4.174 4.318 -0.144 RESID 9 (T): H 7.709 7.709 7.770 -0.061 RESID 10 (G): H 8.311 8.311 8.251 0.060 RESID 11 (K): HA 4.294 4.294 4.627 -0.333 RESID 11 (K): H 7.005 7.005 7.402 -0.397 RESID 12 (R): HA 6.152 6.152 5.997 0.155 RESID 12 (R): H 8.517 8.517 8.536 -0.019 RESID 13 (Q): HA 4.842 4.842 4.824 0.018 RESID 13 (Q): H 9.431 9.431 8.731 0.700 RESID 14 (F): HA 4.911 4.911 4.408 0.503 RESID 14 (F): H 9.110 9.110 8.649 0.461 RESID 15 (E): HA 4.371 4.371 4.290 0.081 RESID 15 (E): H 8.138 8.138 7.740 0.398 RESID 16 (R): HA 2.901 2.901 4.284 -1.383 RESID 16 (R): H 8.549 8.549 8.487 0.062 RESID 17 (P): HA 3.787 3.787 3.424 0.363 RESID 18 (K): HA 4.177 4.177 4.303 -0.126 RESID 18 (K): H 8.296 8.296 8.980 -0.684 RESID 19 (G): H 8.443 8.443 7.953 0.490 RESID 20 (L): HA 4.409 4.409 5.112 -0.703 RESID 20 (L): H 8.552 8.552 8.221 0.331 RESID 21 (V): HA 4.282 4.282 4.473 -0.191 RESID 21 (V): H 8.018 8.018 8.482 -0.464 RESID 22 (K): HA 4.349 4.349 4.609 -0.260 RESID 22 (K): H 8.371 8.371 7.996 0.375 RESID 23 (G): H 8.919 8.919 8.620 0.299 RESID 24 (W): HA 5.125 5.125 4.635 0.490 RESID 24 (W): H 8.079 8.079 7.472 0.607 RESID 25 (E): HA 4.912 4.912 4.621 0.291 RESID 25 (E): H 9.756 9.756 8.741 1.015 RESID 26 (K): HA 4.624 4.624 4.885 -0.261 RESID 26 (K): H 8.893 8.893 8.514 0.379 RESID 27 (R): HA 4.722 4.722 4.856 -0.134 RESID 27 (R): H 9.102 9.102 8.780 0.322 RESID 28 (W): HA 4.963 4.963 4.690 0.273 RESID 28 (W): H 8.426 8.426 8.630 -0.204 N HA C CA CB H RESID 3 (F): ----- 0.283 ----- ----- ----- 0.700 RESID 4 (Y): ----- 0.381 ----- ----- ----- 0.215 RESID 5 (F): ----- 0.330 ----- ----- ----- 1.306 RESID 6 (N): ----- -0.102 ----- ----- ----- -0.436 RESID 7 (R): ----- 0.222 ----- ----- ----- 0.437 RESID 8 (I): ----- -0.012 ----- ----- ----- 0.403 RESID 9 (T): ----- -0.144 ----- ----- ----- -0.061 RESID 10 (G): ----- ----- ----- ----- ----- 0.060 RESID 11 (K): ----- -0.333 ----- ----- ----- -0.397 RESID 12 (R): ----- 0.155 ----- ----- ----- -0.019 RESID 13 (Q): ----- 0.018 ----- ----- ----- 0.700 RESID 14 (F): ----- 0.503 ----- ----- ----- 0.461 RESID 15 (E): ----- 0.081 ----- ----- ----- 0.398 RESID 16 (R): ----- -1.383 ----- ----- ----- 0.062 RESID 17 (P): ----- 0.363 ----- ----- ----- ----- RESID 18 (K): ----- -0.126 ----- ----- ----- -0.684 RESID 19 (G): ----- ----- ----- ----- ----- 0.490 RESID 20 (L): ----- -0.703 ----- ----- ----- 0.331 RESID 21 (V): ----- -0.191 ----- ----- ----- -0.464 RESID 22 (K): ----- -0.260 ----- ----- ----- 0.375 RESID 23 (G): ----- ----- ----- ----- ----- 0.299 RESID 24 (W): ----- 0.490 ----- ----- ----- 0.607 RESID 25 (E): ----- 0.291 ----- ----- ----- 1.015 RESID 26 (K): ----- -0.261 ----- ----- ----- 0.379 RESID 27 (R): ----- -0.134 ----- ----- ----- 0.322 RESID 28 (W): ----- 0.273 ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 30 Average Difference: -0.030 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 26 Average Difference: -0.250 +/- 0.455 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.463 0.098 RESID 2 (W): H 8.666 8.666 8.508 0.158 RESID 3 (F): HA 4.970 4.970 4.874 0.096 RESID 3 (F): H 9.545 9.545 8.048 1.497 RESID 4 (Y): HA 5.351 5.351 4.817 0.534 RESID 4 (Y): H 9.247 9.247 8.529 0.718 RESID 5 (F): HA 5.669 5.669 5.472 0.197 RESID 5 (F): H 9.728 9.728 9.056 0.672 RESID 6 (N): HA 4.326 4.326 4.551 -0.225 RESID 6 (N): H 8.374 8.374 8.814 -0.440 RESID 7 (R): HA 3.846 3.846 3.583 0.263 RESID 7 (R): H 8.391 8.391 8.489 -0.098 RESID 8 (I): HA 3.835 3.835 3.848 -0.013 RESID 8 (I): H 8.067 8.067 7.725 0.342 RESID 9 (T): HA 4.174 4.174 4.292 -0.118 RESID 9 (T): H 7.709 7.709 7.723 -0.014 RESID 10 (G): H 8.311 8.311 8.359 -0.048 RESID 11 (K): HA 4.294 4.294 4.586 -0.292 RESID 11 (K): H 7.005 7.005 7.442 -0.437 RESID 12 (R): HA 6.152 6.152 6.043 0.109 RESID 12 (R): H 8.517 8.517 8.471 0.046 RESID 13 (Q): HA 4.842 4.842 4.435 0.407 RESID 13 (Q): H 9.431 9.431 8.635 0.796 RESID 14 (F): HA 4.911 4.911 4.155 0.756 RESID 14 (F): H 9.110 9.110 8.651 0.459 RESID 15 (E): HA 4.371 4.371 4.127 0.244 RESID 15 (E): H 8.138 8.138 7.670 0.468 RESID 16 (R): HA 2.901 2.901 4.293 -1.392 RESID 16 (R): H 8.549 8.549 8.422 0.127 RESID 17 (P): HA 3.787 3.787 3.884 -0.097 RESID 18 (K): HA 4.177 4.177 4.587 -0.410 RESID 18 (K): H 8.296 8.296 9.121 -0.825 RESID 19 (G): H 8.443 8.443 8.329 0.114 RESID 20 (L): HA 4.409 4.409 4.328 0.081 RESID 20 (L): H 8.552 8.552 8.393 0.159 RESID 21 (V): HA 4.282 4.282 3.826 0.456 RESID 21 (V): H 8.018 8.018 9.008 -0.990 RESID 22 (K): HA 4.349 4.349 4.282 0.067 RESID 22 (K): H 8.371 8.371 8.302 0.069 RESID 23 (G): H 8.919 8.919 8.476 0.443 RESID 24 (W): HA 5.125 5.125 4.716 0.409 RESID 24 (W): H 8.079 8.079 7.137 0.942 RESID 25 (E): HA 4.912 4.912 4.589 0.323 RESID 25 (E): H 9.756 9.756 8.626 1.130 RESID 26 (K): HA 4.624 4.624 4.247 0.377 RESID 26 (K): H 8.893 8.893 8.267 0.626 RESID 27 (R): HA 4.722 4.722 4.812 -0.090 RESID 27 (R): H 9.102 9.102 8.639 0.463 RESID 28 (W): HA 4.963 4.963 5.164 -0.201 RESID 28 (W): H 8.426 8.426 8.700 -0.274 N HA C CA CB H RESID 3 (F): ----- 0.096 ----- ----- ----- 1.497 RESID 4 (Y): ----- 0.534 ----- ----- ----- 0.718 RESID 5 (F): ----- 0.197 ----- ----- ----- 0.672 RESID 6 (N): ----- -0.225 ----- ----- ----- -0.440 RESID 7 (R): ----- 0.263 ----- ----- ----- -0.098 RESID 8 (I): ----- -0.013 ----- ----- ----- 0.342 RESID 9 (T): ----- -0.118 ----- ----- ----- -0.014 RESID 10 (G): ----- ----- ----- ----- ----- -0.048 RESID 11 (K): ----- -0.292 ----- ----- ----- -0.437 RESID 12 (R): ----- 0.109 ----- ----- ----- 0.046 RESID 13 (Q): ----- 0.407 ----- ----- ----- 0.796 RESID 14 (F): ----- 0.756 ----- ----- ----- 0.459 RESID 15 (E): ----- 0.244 ----- ----- ----- 0.468 RESID 16 (R): ----- -1.392 ----- ----- ----- 0.127 RESID 17 (P): ----- -0.097 ----- ----- ----- ----- RESID 18 (K): ----- -0.410 ----- ----- ----- -0.825 RESID 19 (G): ----- ----- ----- ----- ----- 0.114 RESID 20 (L): ----- 0.081 ----- ----- ----- 0.159 RESID 21 (V): ----- 0.456 ----- ----- ----- -0.990 RESID 22 (K): ----- 0.067 ----- ----- ----- 0.069 RESID 23 (G): ----- ----- ----- ----- ----- 0.443 RESID 24 (W): ----- 0.409 ----- ----- ----- 0.942 RESID 25 (E): ----- 0.323 ----- ----- ----- 1.130 RESID 26 (K): ----- 0.377 ----- ----- ----- 0.626 RESID 27 (R): ----- -0.090 ----- ----- ----- 0.463 RESID 28 (W): ----- -0.201 ----- ----- ----- -0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 30 Average Difference: -0.105 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 26 Average Difference: -0.235 +/- 0.571 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 4.756 0.805 RESID 2 (W): H 8.666 8.666 8.501 0.165 RESID 3 (F): HA 4.970 4.970 4.278 0.692 RESID 3 (F): H 9.545 9.545 8.411 1.134 RESID 4 (Y): HA 5.351 5.351 4.953 0.398 RESID 4 (Y): H 9.247 9.247 8.289 0.958 RESID 5 (F): HA 5.669 5.669 5.030 0.639 RESID 5 (F): H 9.728 9.728 8.481 1.247 RESID 6 (N): HA 4.326 4.326 4.385 -0.059 RESID 6 (N): H 8.374 8.374 8.372 0.002 RESID 7 (R): HA 3.846 3.846 3.890 -0.044 RESID 7 (R): H 8.391 8.391 8.288 0.103 RESID 8 (I): HA 3.835 3.835 3.954 -0.119 RESID 8 (I): H 8.067 8.067 7.479 0.588 RESID 9 (T): HA 4.174 4.174 4.287 -0.113 RESID 9 (T): H 7.709 7.709 8.440 -0.731 RESID 10 (G): H 8.311 8.311 7.536 0.775 RESID 11 (K): HA 4.294 4.294 4.619 -0.325 RESID 11 (K): H 7.005 7.005 7.207 -0.202 RESID 12 (R): HA 6.152 6.152 4.784 1.368 RESID 12 (R): H 8.517 8.517 8.213 0.304 RESID 13 (Q): HA 4.842 4.842 4.820 0.022 RESID 13 (Q): H 9.431 9.431 8.639 0.792 RESID 14 (F): HA 4.911 4.911 4.779 0.132 RESID 14 (F): H 9.110 9.110 9.030 0.080 RESID 15 (E): HA 4.371 4.371 4.425 -0.054 RESID 15 (E): H 8.138 8.138 7.999 0.139 RESID 16 (R): HA 2.901 2.901 3.898 -0.997 RESID 16 (R): H 8.549 8.549 8.443 0.106 RESID 17 (P): HA 3.787 3.787 3.890 -0.103 RESID 18 (K): HA 4.177 4.177 3.789 0.388 RESID 18 (K): H 8.296 8.296 7.642 0.654 RESID 19 (G): H 8.443 8.443 7.313 1.130 RESID 20 (L): HA 4.409 4.409 4.043 0.366 RESID 20 (L): H 8.552 8.552 7.010 1.542 RESID 21 (V): HA 4.282 4.282 4.446 -0.164 RESID 21 (V): H 8.018 8.018 7.920 0.098 RESID 22 (K): HA 4.349 4.349 4.499 -0.150 RESID 22 (K): H 8.371 8.371 8.594 -0.223 RESID 23 (G): H 8.919 8.919 8.803 0.116 RESID 24 (W): HA 5.125 5.125 4.772 0.353 RESID 24 (W): H 8.079 8.079 7.564 0.515 RESID 25 (E): HA 4.912 4.912 4.666 0.246 RESID 25 (E): H 9.756 9.756 9.258 0.498 RESID 26 (K): HA 4.624 4.624 4.359 0.265 RESID 26 (K): H 8.893 8.893 8.708 0.185 RESID 27 (R): HA 4.722 4.722 4.686 0.036 RESID 27 (R): H 9.102 9.102 8.115 0.987 RESID 28 (W): HA 4.963 4.963 3.989 0.974 RESID 28 (W): H 8.426 8.426 8.491 -0.065 N HA C CA CB H RESID 3 (F): ----- 0.692 ----- ----- ----- 1.134 RESID 4 (Y): ----- 0.398 ----- ----- ----- 0.958 RESID 5 (F): ----- 0.639 ----- ----- ----- 1.247 RESID 6 (N): ----- -0.059 ----- ----- ----- 0.002 RESID 7 (R): ----- -0.044 ----- ----- ----- 0.103 RESID 8 (I): ----- -0.119 ----- ----- ----- 0.588 RESID 9 (T): ----- -0.113 ----- ----- ----- -0.731 RESID 10 (G): ----- ----- ----- ----- ----- 0.775 RESID 11 (K): ----- -0.325 ----- ----- ----- -0.202 RESID 12 (R): ----- 1.368 ----- ----- ----- 0.304 RESID 13 (Q): ----- 0.022 ----- ----- ----- 0.792 RESID 14 (F): ----- 0.132 ----- ----- ----- 0.080 RESID 15 (E): ----- -0.054 ----- ----- ----- 0.139 RESID 16 (R): ----- -0.997 ----- ----- ----- 0.106 RESID 17 (P): ----- -0.103 ----- ----- ----- ----- RESID 18 (K): ----- 0.388 ----- ----- ----- 0.654 RESID 19 (G): ----- ----- ----- ----- ----- 1.130 RESID 20 (L): ----- 0.366 ----- ----- ----- 1.542 RESID 21 (V): ----- -0.164 ----- ----- ----- 0.098 RESID 22 (K): ----- -0.150 ----- ----- ----- -0.223 RESID 23 (G): ----- ----- ----- ----- ----- 0.116 RESID 24 (W): ----- 0.353 ----- ----- ----- 0.515 RESID 25 (E): ----- 0.246 ----- ----- ----- 0.498 RESID 26 (K): ----- 0.265 ----- ----- ----- 0.185 RESID 27 (R): ----- 0.036 ----- ----- ----- 0.987 RESID 28 (W): ----- 0.974 ----- ----- ----- -0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 30 Average Difference: -0.199 +/- 0.443 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: 0.672 ppm Count: 26 Average Difference: -0.419 +/- 0.536 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.501 0.060 RESID 2 (W): H 8.666 8.666 8.652 0.014 RESID 3 (F): HA 4.970 4.970 4.960 0.010 RESID 3 (F): H 9.545 9.545 8.941 0.604 RESID 4 (Y): HA 5.351 5.351 5.526 -0.175 RESID 4 (Y): H 9.247 9.247 8.311 0.936 RESID 5 (F): HA 5.669 5.669 4.940 0.729 RESID 5 (F): H 9.728 9.728 8.270 1.458 RESID 6 (N): HA 4.326 4.326 4.328 -0.002 RESID 6 (N): H 8.374 8.374 8.014 0.360 RESID 7 (R): HA 3.846 3.846 4.102 -0.256 RESID 7 (R): H 8.391 8.391 8.027 0.364 RESID 8 (I): HA 3.835 3.835 3.927 -0.092 RESID 8 (I): H 8.067 8.067 7.685 0.382 RESID 9 (T): HA 4.174 4.174 4.334 -0.160 RESID 9 (T): H 7.709 7.709 8.659 -0.950 RESID 10 (G): H 8.311 8.311 7.588 0.723 RESID 11 (K): HA 4.294 4.294 4.652 -0.358 RESID 11 (K): H 7.005 7.005 7.329 -0.324 RESID 12 (R): HA 6.152 6.152 4.594 1.558 RESID 12 (R): H 8.517 8.517 8.211 0.306 RESID 13 (Q): HA 4.842 4.842 4.467 0.375 RESID 13 (Q): H 9.431 9.431 8.345 1.086 RESID 14 (F): HA 4.911 4.911 3.868 1.043 RESID 14 (F): H 9.110 9.110 8.718 0.392 RESID 15 (E): HA 4.371 4.371 4.169 0.202 RESID 15 (E): H 8.138 8.138 7.816 0.322 RESID 16 (R): HA 2.901 2.901 4.168 -1.267 RESID 16 (R): H 8.549 8.549 8.514 0.035 RESID 17 (P): HA 3.787 3.787 4.150 -0.363 RESID 18 (K): HA 4.177 4.177 -0.383 4.560 RESID 18 (K): H 8.296 8.296 7.272 1.024 RESID 19 (G): H 8.443 8.443 7.167 1.276 RESID 20 (L): HA 4.409 4.409 4.420 -0.011 RESID 20 (L): H 8.552 8.552 7.120 1.432 RESID 21 (V): HA 4.282 4.282 4.325 -0.043 RESID 21 (V): H 8.018 8.018 7.399 0.619 RESID 22 (K): HA 4.349 4.349 4.558 -0.209 RESID 22 (K): H 8.371 8.371 8.749 -0.378 RESID 23 (G): H 8.919 8.919 8.767 0.152 RESID 24 (W): HA 5.125 5.125 4.811 0.314 RESID 24 (W): H 8.079 8.079 7.230 0.849 RESID 25 (E): HA 4.912 4.912 4.623 0.289 RESID 25 (E): H 9.756 9.756 8.977 0.779 RESID 26 (K): HA 4.624 4.624 4.394 0.230 RESID 26 (K): H 8.893 8.893 8.458 0.435 RESID 27 (R): HA 4.722 4.722 4.797 -0.075 RESID 27 (R): H 9.102 9.102 9.134 -0.032 RESID 28 (W): HA 4.963 4.963 4.155 0.808 RESID 28 (W): H 8.426 8.426 8.405 0.021 N HA C CA CB H RESID 3 (F): ----- 0.010 ----- ----- ----- 0.604 RESID 4 (Y): ----- -0.175 ----- ----- ----- 0.936 RESID 5 (F): ----- 0.729 ----- ----- ----- 1.458 RESID 6 (N): ----- -0.002 ----- ----- ----- 0.360 RESID 7 (R): ----- -0.256 ----- ----- ----- 0.364 RESID 8 (I): ----- -0.092 ----- ----- ----- 0.382 RESID 9 (T): ----- -0.160 ----- ----- ----- -0.950 RESID 10 (G): ----- ----- ----- ----- ----- 0.723 RESID 11 (K): ----- -0.358 ----- ----- ----- -0.324 RESID 12 (R): ----- 1.558 ----- ----- ----- 0.306 RESID 13 (Q): ----- 0.375 ----- ----- ----- 1.086 RESID 14 (F): ----- 1.043 ----- ----- ----- 0.392 RESID 15 (E): ----- 0.202 ----- ----- ----- 0.322 RESID 16 (R): ----- -1.267 ----- ----- ----- 0.035 RESID 17 (P): ----- -0.363 ----- ----- ----- ----- RESID 18 (K): ----- 4.560 ----- ----- ----- 1.024 RESID 19 (G): ----- ----- ----- ----- ----- 1.276 RESID 20 (L): ----- -0.011 ----- ----- ----- 1.432 RESID 21 (V): ----- -0.043 ----- ----- ----- 0.619 RESID 22 (K): ----- -0.209 ----- ----- ----- -0.378 RESID 23 (G): ----- ----- ----- ----- ----- 0.152 RESID 24 (W): ----- 0.314 ----- ----- ----- 0.849 RESID 25 (E): ----- 0.289 ----- ----- ----- 0.779 RESID 26 (K): ----- 0.230 ----- ----- ----- 0.435 RESID 27 (R): ----- -0.075 ----- ----- ----- -0.032 RESID 28 (W): ----- 0.808 ----- ----- ----- 0.021 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.976 ppm Count: 30 Average Difference: -0.268 +/- 0.955 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: 0.724 ppm Count: 26 Average Difference: -0.457 +/- 0.573 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.686 -0.125 RESID 2 (W): H 8.666 8.666 8.490 0.176 RESID 3 (F): HA 4.970 4.970 5.094 -0.124 RESID 3 (F): H 9.545 9.545 8.775 0.770 RESID 4 (Y): HA 5.351 5.351 5.573 -0.222 RESID 4 (Y): H 9.247 9.247 9.034 0.213 RESID 5 (F): HA 5.669 5.669 5.393 0.276 RESID 5 (F): H 9.728 9.728 9.004 0.724 RESID 6 (N): HA 4.326 4.326 4.521 -0.195 RESID 6 (N): H 8.374 8.374 8.755 -0.381 RESID 7 (R): HA 3.846 3.846 3.808 0.038 RESID 7 (R): H 8.391 8.391 7.843 0.548 RESID 8 (I): HA 3.835 3.835 3.911 -0.076 RESID 8 (I): H 8.067 8.067 7.604 0.463 RESID 9 (T): HA 4.174 4.174 4.281 -0.107 RESID 9 (T): H 7.709 7.709 8.208 -0.499 RESID 10 (G): H 8.311 8.311 8.006 0.305 RESID 11 (K): HA 4.294 4.294 4.736 -0.442 RESID 11 (K): H 7.005 7.005 7.402 -0.397 RESID 12 (R): HA 6.152 6.152 5.853 0.299 RESID 12 (R): H 8.517 8.517 8.508 0.009 RESID 13 (Q): HA 4.842 4.842 4.576 0.266 RESID 13 (Q): H 9.431 9.431 8.657 0.774 RESID 14 (F): HA 4.911 4.911 4.375 0.536 RESID 14 (F): H 9.110 9.110 8.750 0.360 RESID 15 (E): HA 4.371 4.371 4.048 0.323 RESID 15 (E): H 8.138 8.138 7.833 0.305 RESID 16 (R): HA 2.901 2.901 4.198 -1.297 RESID 16 (R): H 8.549 8.549 8.460 0.089 RESID 17 (P): HA 3.787 3.787 3.431 0.356 RESID 18 (K): HA 4.177 4.177 4.118 0.059 RESID 18 (K): H 8.296 8.296 7.898 0.398 RESID 19 (G): H 8.443 8.443 8.496 -0.053 RESID 20 (L): HA 4.409 4.409 3.887 0.522 RESID 20 (L): H 8.552 8.552 7.400 1.152 RESID 21 (V): HA 4.282 4.282 4.356 -0.074 RESID 21 (V): H 8.018 8.018 7.625 0.393 RESID 22 (K): HA 4.349 4.349 4.541 -0.192 RESID 22 (K): H 8.371 8.371 8.295 0.076 RESID 23 (G): H 8.919 8.919 8.647 0.272 RESID 24 (W): HA 5.125 5.125 4.663 0.462 RESID 24 (W): H 8.079 8.079 7.940 0.139 RESID 25 (E): HA 4.912 4.912 4.716 0.196 RESID 25 (E): H 9.756 9.756 9.155 0.601 RESID 26 (K): HA 4.624 4.624 4.743 -0.119 RESID 26 (K): H 8.893 8.893 8.732 0.161 RESID 27 (R): HA 4.722 4.722 4.717 0.005 RESID 27 (R): H 9.102 9.102 9.214 -0.112 RESID 28 (W): HA 4.963 4.963 3.853 1.110 RESID 28 (W): H 8.426 8.426 8.495 -0.069 N HA C CA CB H RESID 3 (F): ----- -0.124 ----- ----- ----- 0.770 RESID 4 (Y): ----- -0.222 ----- ----- ----- 0.213 RESID 5 (F): ----- 0.276 ----- ----- ----- 0.724 RESID 6 (N): ----- -0.195 ----- ----- ----- -0.381 RESID 7 (R): ----- 0.038 ----- ----- ----- 0.548 RESID 8 (I): ----- -0.076 ----- ----- ----- 0.463 RESID 9 (T): ----- -0.107 ----- ----- ----- -0.499 RESID 10 (G): ----- ----- ----- ----- ----- 0.305 RESID 11 (K): ----- -0.442 ----- ----- ----- -0.397 RESID 12 (R): ----- 0.299 ----- ----- ----- 0.009 RESID 13 (Q): ----- 0.266 ----- ----- ----- 0.774 RESID 14 (F): ----- 0.536 ----- ----- ----- 0.360 RESID 15 (E): ----- 0.323 ----- ----- ----- 0.305 RESID 16 (R): ----- -1.297 ----- ----- ----- 0.089 RESID 17 (P): ----- 0.356 ----- ----- ----- ----- RESID 18 (K): ----- 0.059 ----- ----- ----- 0.398 RESID 19 (G): ----- ----- ----- ----- ----- -0.053 RESID 20 (L): ----- 0.522 ----- ----- ----- 1.152 RESID 21 (V): ----- -0.074 ----- ----- ----- 0.393 RESID 22 (K): ----- -0.192 ----- ----- ----- 0.076 RESID 23 (G): ----- ----- ----- ----- ----- 0.272 RESID 24 (W): ----- 0.462 ----- ----- ----- 0.139 RESID 25 (E): ----- 0.196 ----- ----- ----- 0.601 RESID 26 (K): ----- -0.119 ----- ----- ----- 0.161 RESID 27 (R): ----- 0.005 ----- ----- ----- -0.112 RESID 28 (W): ----- 1.110 ----- ----- ----- -0.069 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: 30 Average Difference: -0.090 +/- 0.416 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: 0.453 ppm Count: 26 Average Difference: -0.247 +/- 0.387 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.728 -0.167 RESID 2 (W): H 8.666 8.666 8.352 0.314 RESID 3 (F): HA 4.970 4.970 4.283 0.687 RESID 3 (F): H 9.545 9.545 8.593 0.952 RESID 4 (Y): HA 5.351 5.351 4.906 0.445 RESID 4 (Y): H 9.247 9.247 8.550 0.697 RESID 5 (F): HA 5.669 5.669 5.361 0.308 RESID 5 (F): H 9.728 9.728 8.533 1.195 RESID 6 (N): HA 4.326 4.326 4.260 0.066 RESID 6 (N): H 8.374 8.374 8.576 -0.202 RESID 7 (R): HA 3.846 3.846 3.776 0.070 RESID 7 (R): H 8.391 8.391 7.762 0.629 RESID 8 (I): HA 3.835 3.835 3.849 -0.014 RESID 8 (I): H 8.067 8.067 7.568 0.499 RESID 9 (T): HA 4.174 4.174 4.311 -0.137 RESID 9 (T): H 7.709 7.709 8.077 -0.368 RESID 10 (G): H 8.311 8.311 8.006 0.305 RESID 11 (K): HA 4.294 4.294 4.769 -0.475 RESID 11 (K): H 7.005 7.005 7.332 -0.327 RESID 12 (R): HA 6.152 6.152 5.861 0.291 RESID 12 (R): H 8.517 8.517 8.654 -0.137 RESID 13 (Q): HA 4.842 4.842 4.890 -0.048 RESID 13 (Q): H 9.431 9.431 8.828 0.603 RESID 14 (F): HA 4.911 4.911 4.879 0.032 RESID 14 (F): H 9.110 9.110 8.793 0.317 RESID 15 (E): HA 4.371 4.371 4.435 -0.064 RESID 15 (E): H 8.138 8.138 7.999 0.139 RESID 16 (R): HA 2.901 2.901 3.597 -0.696 RESID 16 (R): H 8.549 8.549 8.447 0.102 RESID 17 (P): HA 3.787 3.787 3.020 0.767 RESID 18 (K): HA 4.177 4.177 3.986 0.191 RESID 18 (K): H 8.296 8.296 7.659 0.637 RESID 19 (G): H 8.443 8.443 8.496 -0.053 RESID 20 (L): HA 4.409 4.409 3.669 0.740 RESID 20 (L): H 8.552 8.552 7.523 1.029 RESID 21 (V): HA 4.282 4.282 4.346 -0.064 RESID 21 (V): H 8.018 8.018 7.438 0.580 RESID 22 (K): HA 4.349 4.349 4.478 -0.129 RESID 22 (K): H 8.371 8.371 8.346 0.025 RESID 23 (G): H 8.919 8.919 8.487 0.432 RESID 24 (W): HA 5.125 5.125 4.588 0.537 RESID 24 (W): H 8.079 8.079 7.560 0.519 RESID 25 (E): HA 4.912 4.912 4.670 0.242 RESID 25 (E): H 9.756 9.756 8.922 0.834 RESID 26 (K): HA 4.624 4.624 4.306 0.318 RESID 26 (K): H 8.893 8.893 8.664 0.229 RESID 27 (R): HA 4.722 4.722 4.686 0.036 RESID 27 (R): H 9.102 9.102 7.950 1.152 RESID 28 (W): HA 4.963 4.963 4.615 0.348 RESID 28 (W): H 8.426 8.426 8.656 -0.230 N HA C CA CB H RESID 3 (F): ----- 0.687 ----- ----- ----- 0.952 RESID 4 (Y): ----- 0.445 ----- ----- ----- 0.697 RESID 5 (F): ----- 0.308 ----- ----- ----- 1.195 RESID 6 (N): ----- 0.066 ----- ----- ----- -0.202 RESID 7 (R): ----- 0.070 ----- ----- ----- 0.629 RESID 8 (I): ----- -0.014 ----- ----- ----- 0.499 RESID 9 (T): ----- -0.137 ----- ----- ----- -0.368 RESID 10 (G): ----- ----- ----- ----- ----- 0.305 RESID 11 (K): ----- -0.475 ----- ----- ----- -0.327 RESID 12 (R): ----- 0.291 ----- ----- ----- -0.137 RESID 13 (Q): ----- -0.048 ----- ----- ----- 0.603 RESID 14 (F): ----- 0.032 ----- ----- ----- 0.317 RESID 15 (E): ----- -0.064 ----- ----- ----- 0.139 RESID 16 (R): ----- -0.696 ----- ----- ----- 0.102 RESID 17 (P): ----- 0.767 ----- ----- ----- ----- RESID 18 (K): ----- 0.191 ----- ----- ----- 0.637 RESID 19 (G): ----- ----- ----- ----- ----- -0.053 RESID 20 (L): ----- 0.740 ----- ----- ----- 1.029 RESID 21 (V): ----- -0.064 ----- ----- ----- 0.580 RESID 22 (K): ----- -0.129 ----- ----- ----- 0.025 RESID 23 (G): ----- ----- ----- ----- ----- 0.432 RESID 24 (W): ----- 0.537 ----- ----- ----- 0.519 RESID 25 (E): ----- 0.242 ----- ----- ----- 0.834 RESID 26 (K): ----- 0.318 ----- ----- ----- 0.229 RESID 27 (R): ----- 0.036 ----- ----- ----- 1.152 RESID 28 (W): ----- 0.348 ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 30 Average Difference: -0.157 +/- 0.338 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: 0.583 ppm Count: 26 Average Difference: -0.380 +/- 0.451 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.697 -0.136 RESID 2 (W): H 8.666 8.666 8.627 0.039 RESID 3 (F): HA 4.970 4.970 4.972 -0.002 RESID 3 (F): H 9.545 9.545 9.114 0.431 RESID 4 (Y): HA 5.351 5.351 4.981 0.370 RESID 4 (Y): H 9.247 9.247 8.374 0.873 RESID 5 (F): HA 5.669 5.669 5.257 0.412 RESID 5 (F): H 9.728 9.728 9.035 0.693 RESID 6 (N): HA 4.326 4.326 4.388 -0.062 RESID 6 (N): H 8.374 8.374 8.638 -0.264 RESID 7 (R): HA 3.846 3.846 3.718 0.128 RESID 7 (R): H 8.391 8.391 7.841 0.550 RESID 8 (I): HA 3.835 3.835 3.866 -0.031 RESID 8 (I): H 8.067 8.067 7.670 0.397 RESID 9 (T): HA 4.174 4.174 4.341 -0.167 RESID 9 (T): H 7.709 7.709 7.904 -0.195 RESID 10 (G): H 8.311 8.311 7.882 0.429 RESID 11 (K): HA 4.294 4.294 4.660 -0.366 RESID 11 (K): H 7.005 7.005 7.293 -0.288 RESID 12 (R): HA 6.152 6.152 5.602 0.550 RESID 12 (R): H 8.517 8.517 8.599 -0.082 RESID 13 (Q): HA 4.842 4.842 4.748 0.094 RESID 13 (Q): H 9.431 9.431 8.702 0.729 RESID 14 (F): HA 4.911 4.911 4.051 0.860 RESID 14 (F): H 9.110 9.110 8.886 0.225 RESID 15 (E): HA 4.371 4.371 4.309 0.062 RESID 15 (E): H 8.138 8.138 7.900 0.238 RESID 16 (R): HA 2.901 2.901 4.097 -1.196 RESID 16 (R): H 8.549 8.549 8.466 0.083 RESID 17 (P): HA 3.787 3.787 3.372 0.415 RESID 18 (K): HA 4.177 4.177 4.079 0.098 RESID 18 (K): H 8.296 8.296 8.100 0.196 RESID 19 (G): H 8.443 8.443 8.680 -0.237 RESID 20 (L): HA 4.409 4.409 3.798 0.611 RESID 20 (L): H 8.552 8.552 7.655 0.897 RESID 21 (V): HA 4.282 4.282 4.427 -0.145 RESID 21 (V): H 8.018 8.018 7.662 0.355 RESID 22 (K): HA 4.349 4.349 4.469 -0.120 RESID 22 (K): H 8.371 8.371 8.396 -0.025 RESID 23 (G): H 8.919 8.919 8.728 0.191 RESID 24 (W): HA 5.125 5.125 4.633 0.492 RESID 24 (W): H 8.079 8.079 7.583 0.496 RESID 25 (E): HA 4.912 4.912 4.665 0.247 RESID 25 (E): H 9.756 9.756 9.041 0.715 RESID 26 (K): HA 4.624 4.624 4.762 -0.138 RESID 26 (K): H 8.893 8.893 8.685 0.208 RESID 27 (R): HA 4.722 4.722 4.856 -0.134 RESID 27 (R): H 9.102 9.102 9.032 0.070 RESID 28 (W): HA 4.963 4.963 4.159 0.804 RESID 28 (W): H 8.426 8.426 8.703 -0.277 N HA C CA CB H RESID 3 (F): ----- -0.002 ----- ----- ----- 0.431 RESID 4 (Y): ----- 0.370 ----- ----- ----- 0.873 RESID 5 (F): ----- 0.412 ----- ----- ----- 0.693 RESID 6 (N): ----- -0.062 ----- ----- ----- -0.264 RESID 7 (R): ----- 0.128 ----- ----- ----- 0.550 RESID 8 (I): ----- -0.031 ----- ----- ----- 0.397 RESID 9 (T): ----- -0.167 ----- ----- ----- -0.195 RESID 10 (G): ----- ----- ----- ----- ----- 0.429 RESID 11 (K): ----- -0.366 ----- ----- ----- -0.288 RESID 12 (R): ----- 0.550 ----- ----- ----- -0.082 RESID 13 (Q): ----- 0.094 ----- ----- ----- 0.729 RESID 14 (F): ----- 0.860 ----- ----- ----- 0.225 RESID 15 (E): ----- 0.062 ----- ----- ----- 0.238 RESID 16 (R): ----- -1.196 ----- ----- ----- 0.083 RESID 17 (P): ----- 0.415 ----- ----- ----- ----- RESID 18 (K): ----- 0.098 ----- ----- ----- 0.196 RESID 19 (G): ----- ----- ----- ----- ----- -0.237 RESID 20 (L): ----- 0.611 ----- ----- ----- 0.897 RESID 21 (V): ----- -0.145 ----- ----- ----- 0.355 RESID 22 (K): ----- -0.120 ----- ----- ----- -0.025 RESID 23 (G): ----- ----- ----- ----- ----- 0.191 RESID 24 (W): ----- 0.492 ----- ----- ----- 0.496 RESID 25 (E): ----- 0.247 ----- ----- ----- 0.715 RESID 26 (K): ----- -0.138 ----- ----- ----- 0.208 RESID 27 (R): ----- -0.134 ----- ----- ----- 0.070 RESID 28 (W): ----- 0.804 ----- ----- ----- -0.277 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: 30 Average Difference: -0.137 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 26 Average Difference: -0.248 +/- 0.361 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.231 0.330 RESID 2 (W): H 8.666 8.666 8.302 0.364 RESID 3 (F): HA 4.970 4.970 4.953 0.017 RESID 3 (F): H 9.545 9.545 8.953 0.592 RESID 4 (Y): HA 5.351 5.351 5.074 0.277 RESID 4 (Y): H 9.247 9.247 8.436 0.811 RESID 5 (F): HA 5.669 5.669 5.253 0.416 RESID 5 (F): H 9.728 9.728 8.532 1.196 RESID 6 (N): HA 4.326 4.326 4.369 -0.043 RESID 6 (N): H 8.374 8.374 8.685 -0.311 RESID 7 (R): HA 3.846 3.846 3.803 0.043 RESID 7 (R): H 8.391 8.391 7.717 0.674 RESID 8 (I): HA 3.835 3.835 3.853 -0.018 RESID 8 (I): H 8.067 8.067 7.594 0.473 RESID 9 (T): HA 4.174 4.174 4.316 -0.142 RESID 9 (T): H 7.709 7.709 8.186 -0.477 RESID 10 (G): H 8.311 8.311 7.874 0.437 RESID 11 (K): HA 4.294 4.294 4.732 -0.438 RESID 11 (K): H 7.005 7.005 7.300 -0.295 RESID 12 (R): HA 6.152 6.152 5.601 0.551 RESID 12 (R): H 8.517 8.517 8.627 -0.110 RESID 13 (Q): HA 4.842 4.842 4.719 0.123 RESID 13 (Q): H 9.431 9.431 8.605 0.826 RESID 14 (F): HA 4.911 4.911 4.307 0.604 RESID 14 (F): H 9.110 9.110 8.838 0.272 RESID 15 (E): HA 4.371 4.371 4.025 0.346 RESID 15 (E): H 8.138 8.138 7.902 0.236 RESID 16 (R): HA 2.901 2.901 4.184 -1.283 RESID 16 (R): H 8.549 8.549 8.438 0.111 RESID 17 (P): HA 3.787 3.787 3.348 0.439 RESID 18 (K): HA 4.177 4.177 4.142 0.035 RESID 18 (K): H 8.296 8.296 7.571 0.725 RESID 19 (G): H 8.443 8.443 8.489 -0.046 RESID 20 (L): HA 4.409 4.409 3.864 0.545 RESID 20 (L): H 8.552 8.552 7.378 1.174 RESID 21 (V): HA 4.282 4.282 4.425 -0.143 RESID 21 (V): H 8.018 8.018 7.712 0.306 RESID 22 (K): HA 4.349 4.349 4.557 -0.208 RESID 22 (K): H 8.371 8.371 8.184 0.187 RESID 23 (G): H 8.919 8.919 8.588 0.331 RESID 24 (W): HA 5.125 5.125 4.587 0.538 RESID 24 (W): H 8.079 8.079 7.888 0.191 RESID 25 (E): HA 4.912 4.912 4.645 0.267 RESID 25 (E): H 9.756 9.756 9.044 0.712 RESID 26 (K): HA 4.624 4.624 4.781 -0.157 RESID 26 (K): H 8.893 8.893 8.771 0.122 RESID 27 (R): HA 4.722 4.722 4.727 -0.005 RESID 27 (R): H 9.102 9.102 8.600 0.502 RESID 28 (W): HA 4.963 4.963 4.801 0.162 RESID 28 (W): H 8.426 8.426 8.220 0.206 N HA C CA CB H RESID 3 (F): ----- 0.017 ----- ----- ----- 0.592 RESID 4 (Y): ----- 0.277 ----- ----- ----- 0.811 RESID 5 (F): ----- 0.416 ----- ----- ----- 1.196 RESID 6 (N): ----- -0.043 ----- ----- ----- -0.311 RESID 7 (R): ----- 0.043 ----- ----- ----- 0.674 RESID 8 (I): ----- -0.018 ----- ----- ----- 0.473 RESID 9 (T): ----- -0.142 ----- ----- ----- -0.477 RESID 10 (G): ----- ----- ----- ----- ----- 0.437 RESID 11 (K): ----- -0.438 ----- ----- ----- -0.295 RESID 12 (R): ----- 0.551 ----- ----- ----- -0.110 RESID 13 (Q): ----- 0.123 ----- ----- ----- 0.826 RESID 14 (F): ----- 0.604 ----- ----- ----- 0.272 RESID 15 (E): ----- 0.346 ----- ----- ----- 0.236 RESID 16 (R): ----- -1.283 ----- ----- ----- 0.111 RESID 17 (P): ----- 0.439 ----- ----- ----- ----- RESID 18 (K): ----- 0.035 ----- ----- ----- 0.725 RESID 19 (G): ----- ----- ----- ----- ----- -0.046 RESID 20 (L): ----- 0.545 ----- ----- ----- 1.174 RESID 21 (V): ----- -0.143 ----- ----- ----- 0.306 RESID 22 (K): ----- -0.208 ----- ----- ----- 0.187 RESID 23 (G): ----- ----- ----- ----- ----- 0.331 RESID 24 (W): ----- 0.538 ----- ----- ----- 0.191 RESID 25 (E): ----- 0.267 ----- ----- ----- 0.712 RESID 26 (K): ----- -0.157 ----- ----- ----- 0.122 RESID 27 (R): ----- -0.005 ----- ----- ----- 0.502 RESID 28 (W): ----- 0.162 ----- ----- ----- 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 30 Average Difference: -0.119 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 26 Average Difference: -0.354 +/- 0.421 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 4.528 1.033 RESID 2 (W): H 8.666 8.666 8.369 0.297 RESID 3 (F): HA 4.970 4.970 4.704 0.266 RESID 3 (F): H 9.545 9.545 7.698 1.847 RESID 4 (Y): HA 5.351 5.351 4.608 0.743 RESID 4 (Y): H 9.247 9.247 7.363 1.884 RESID 5 (F): HA 5.669 5.669 5.200 0.469 RESID 5 (F): H 9.728 9.728 8.820 0.908 RESID 6 (N): HA 4.326 4.326 4.447 -0.121 RESID 6 (N): H 8.374 8.374 8.950 -0.576 RESID 7 (R): HA 3.846 3.846 3.631 0.215 RESID 7 (R): H 8.391 8.391 7.801 0.590 RESID 8 (I): HA 3.835 3.835 3.852 -0.017 RESID 8 (I): H 8.067 8.067 7.591 0.476 RESID 9 (T): HA 4.174 4.174 4.307 -0.133 RESID 9 (T): H 7.709 7.709 7.645 0.064 RESID 10 (G): H 8.311 8.311 8.253 0.058 RESID 11 (K): HA 4.294 4.294 4.670 -0.376 RESID 11 (K): H 7.005 7.005 7.304 -0.299 RESID 12 (R): HA 6.152 6.152 5.970 0.182 RESID 12 (R): H 8.517 8.517 8.559 -0.042 RESID 13 (Q): HA 4.842 4.842 4.615 0.227 RESID 13 (Q): H 9.431 9.431 8.909 0.522 RESID 14 (F): HA 4.911 4.911 4.406 0.505 RESID 14 (F): H 9.110 9.110 8.771 0.339 RESID 15 (E): HA 4.371 4.371 4.369 0.002 RESID 15 (E): H 8.138 8.138 7.854 0.284 RESID 16 (R): HA 2.901 2.901 3.816 -0.915 RESID 16 (R): H 8.549 8.549 8.498 0.051 RESID 17 (P): HA 3.787 3.787 3.184 0.603 RESID 18 (K): HA 4.177 4.177 4.023 0.154 RESID 18 (K): H 8.296 8.296 7.636 0.660 RESID 19 (G): H 8.443 8.443 8.341 0.102 RESID 20 (L): HA 4.409 4.409 3.754 0.655 RESID 20 (L): H 8.552 8.552 7.159 1.393 RESID 21 (V): HA 4.282 4.282 4.390 -0.108 RESID 21 (V): H 8.018 8.018 7.487 0.531 RESID 22 (K): HA 4.349 4.349 4.512 -0.163 RESID 22 (K): H 8.371 8.371 8.463 -0.092 RESID 23 (G): H 8.919 8.919 8.782 0.137 RESID 24 (W): HA 5.125 5.125 4.707 0.418 RESID 24 (W): H 8.079 8.079 7.660 0.419 RESID 25 (E): HA 4.912 4.912 4.750 0.162 RESID 25 (E): H 9.756 9.756 8.682 1.074 RESID 26 (K): HA 4.624 4.624 4.454 0.170 RESID 26 (K): H 8.893 8.893 8.550 0.343 RESID 27 (R): HA 4.722 4.722 4.428 0.294 RESID 27 (R): H 9.102 9.102 8.668 0.434 RESID 28 (W): HA 4.963 4.963 5.051 -0.088 RESID 28 (W): H 8.426 8.426 8.715 -0.289 N HA C CA CB H RESID 3 (F): ----- 0.266 ----- ----- ----- 1.847 RESID 4 (Y): ----- 0.743 ----- ----- ----- 1.884 RESID 5 (F): ----- 0.469 ----- ----- ----- 0.908 RESID 6 (N): ----- -0.121 ----- ----- ----- -0.576 RESID 7 (R): ----- 0.215 ----- ----- ----- 0.590 RESID 8 (I): ----- -0.017 ----- ----- ----- 0.476 RESID 9 (T): ----- -0.133 ----- ----- ----- 0.064 RESID 10 (G): ----- ----- ----- ----- ----- 0.058 RESID 11 (K): ----- -0.376 ----- ----- ----- -0.299 RESID 12 (R): ----- 0.182 ----- ----- ----- -0.042 RESID 13 (Q): ----- 0.227 ----- ----- ----- 0.522 RESID 14 (F): ----- 0.505 ----- ----- ----- 0.339 RESID 15 (E): ----- 0.002 ----- ----- ----- 0.284 RESID 16 (R): ----- -0.915 ----- ----- ----- 0.051 RESID 17 (P): ----- 0.603 ----- ----- ----- ----- RESID 18 (K): ----- 0.154 ----- ----- ----- 0.660 RESID 19 (G): ----- ----- ----- ----- ----- 0.102 RESID 20 (L): ----- 0.655 ----- ----- ----- 1.393 RESID 21 (V): ----- -0.108 ----- ----- ----- 0.531 RESID 22 (K): ----- -0.163 ----- ----- ----- -0.092 RESID 23 (G): ----- ----- ----- ----- ----- 0.137 RESID 24 (W): ----- 0.418 ----- ----- ----- 0.419 RESID 25 (E): ----- 0.162 ----- ----- ----- 1.074 RESID 26 (K): ----- 0.170 ----- ----- ----- 0.343 RESID 27 (R): ----- 0.294 ----- ----- ----- 0.434 RESID 28 (W): ----- -0.088 ----- ----- ----- -0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 30 Average Difference: -0.184 +/- 0.374 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: 0.728 ppm Count: 26 Average Difference: -0.428 +/- 0.600 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.664 -0.103 RESID 2 (W): H 8.666 8.666 8.754 -0.088 RESID 3 (F): HA 4.970 4.970 4.892 0.078 RESID 3 (F): H 9.545 9.545 8.935 0.610 RESID 4 (Y): HA 5.351 5.351 4.913 0.438 RESID 4 (Y): H 9.247 9.247 9.058 0.189 RESID 5 (F): HA 5.669 5.669 5.232 0.437 RESID 5 (F): H 9.728 9.728 7.953 1.775 RESID 6 (N): HA 4.326 4.326 4.370 -0.044 RESID 6 (N): H 8.374 8.374 8.938 -0.564 RESID 7 (R): HA 3.846 3.846 3.548 0.298 RESID 7 (R): H 8.391 8.391 7.986 0.405 RESID 8 (I): HA 3.835 3.835 3.843 -0.008 RESID 8 (I): H 8.067 8.067 7.774 0.293 RESID 9 (T): HA 4.174 4.174 4.319 -0.145 RESID 9 (T): H 7.709 7.709 7.617 0.092 RESID 10 (G): H 8.311 8.311 8.264 0.047 RESID 11 (K): HA 4.294 4.294 4.688 -0.394 RESID 11 (K): H 7.005 7.005 7.322 -0.317 RESID 12 (R): HA 6.152 6.152 5.862 0.290 RESID 12 (R): H 8.517 8.517 8.637 -0.120 RESID 13 (Q): HA 4.842 4.842 4.830 0.012 RESID 13 (Q): H 9.431 9.431 8.677 0.754 RESID 14 (F): HA 4.911 4.911 4.372 0.539 RESID 14 (F): H 9.110 9.110 8.778 0.332 RESID 15 (E): HA 4.371 4.371 4.089 0.282 RESID 15 (E): H 8.138 8.138 7.771 0.367 RESID 16 (R): HA 2.901 2.901 4.242 -1.341 RESID 16 (R): H 8.549 8.549 8.451 0.098 RESID 17 (P): HA 3.787 3.787 3.135 0.652 RESID 18 (K): HA 4.177 4.177 4.185 -0.008 RESID 18 (K): H 8.296 8.296 8.827 -0.531 RESID 19 (G): H 8.443 8.443 8.029 0.414 RESID 20 (L): HA 4.409 4.409 4.681 -0.272 RESID 20 (L): H 8.552 8.552 8.024 0.528 RESID 21 (V): HA 4.282 4.282 4.074 0.208 RESID 21 (V): H 8.018 8.018 8.423 -0.405 RESID 22 (K): HA 4.349 4.349 4.476 -0.127 RESID 22 (K): H 8.371 8.371 7.597 0.774 RESID 23 (G): H 8.919 8.919 8.573 0.346 RESID 24 (W): HA 5.125 5.125 4.662 0.463 RESID 24 (W): H 8.079 8.079 7.450 0.629 RESID 25 (E): HA 4.912 4.912 4.640 0.272 RESID 25 (E): H 9.756 9.756 8.699 1.057 RESID 26 (K): HA 4.624 4.624 4.500 0.124 RESID 26 (K): H 8.893 8.893 8.482 0.411 RESID 27 (R): HA 4.722 4.722 4.827 -0.105 RESID 27 (R): H 9.102 9.102 8.908 0.194 RESID 28 (W): HA 4.963 4.963 4.183 0.780 RESID 28 (W): H 8.426 8.426 8.980 -0.554 N HA C CA CB H RESID 3 (F): ----- 0.078 ----- ----- ----- 0.610 RESID 4 (Y): ----- 0.438 ----- ----- ----- 0.189 RESID 5 (F): ----- 0.437 ----- ----- ----- 1.775 RESID 6 (N): ----- -0.044 ----- ----- ----- -0.564 RESID 7 (R): ----- 0.298 ----- ----- ----- 0.405 RESID 8 (I): ----- -0.008 ----- ----- ----- 0.293 RESID 9 (T): ----- -0.145 ----- ----- ----- 0.092 RESID 10 (G): ----- ----- ----- ----- ----- 0.047 RESID 11 (K): ----- -0.394 ----- ----- ----- -0.317 RESID 12 (R): ----- 0.290 ----- ----- ----- -0.120 RESID 13 (Q): ----- 0.012 ----- ----- ----- 0.754 RESID 14 (F): ----- 0.539 ----- ----- ----- 0.332 RESID 15 (E): ----- 0.282 ----- ----- ----- 0.367 RESID 16 (R): ----- -1.341 ----- ----- ----- 0.098 RESID 17 (P): ----- 0.652 ----- ----- ----- ----- RESID 18 (K): ----- -0.008 ----- ----- ----- -0.531 RESID 19 (G): ----- ----- ----- ----- ----- 0.414 RESID 20 (L): ----- -0.272 ----- ----- ----- 0.528 RESID 21 (V): ----- 0.208 ----- ----- ----- -0.405 RESID 22 (K): ----- -0.127 ----- ----- ----- 0.774 RESID 23 (G): ----- ----- ----- ----- ----- 0.346 RESID 24 (W): ----- 0.463 ----- ----- ----- 0.629 RESID 25 (E): ----- 0.272 ----- ----- ----- 1.057 RESID 26 (K): ----- 0.124 ----- ----- ----- 0.411 RESID 27 (R): ----- -0.105 ----- ----- ----- 0.194 RESID 28 (W): ----- 0.780 ----- ----- ----- -0.554 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 30 Average Difference: -0.113 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 26 Average Difference: -0.259 +/- 0.528 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.561 5.561 5.651 -0.090 RESID 2 (W): H 8.666 8.666 8.452 0.214 RESID 3 (F): HA 4.970 4.970 5.071 -0.101 RESID 3 (F): H 9.545 9.545 9.169 0.376 RESID 4 (Y): HA 5.351 5.351 4.989 0.362 RESID 4 (Y): H 9.247 9.247 8.738 0.509 RESID 5 (F): HA 5.669 5.669 5.277 0.392 RESID 5 (F): H 9.728 9.728 8.871 0.857 RESID 6 (N): HA 4.326 4.326 4.292 0.034 RESID 6 (N): H 8.374 8.374 8.606 -0.232 RESID 7 (R): HA 3.846 3.846 3.724 0.122 RESID 7 (R): H 8.391 8.391 7.753 0.638 RESID 8 (I): HA 3.835 3.835 3.963 -0.128 RESID 8 (I): H 8.067 8.067 7.410 0.657 RESID 9 (T): HA 4.174 4.174 4.303 -0.129 RESID 9 (T): H 7.709 7.709 7.965 -0.256 RESID 10 (G): H 8.311 8.311 8.265 0.046 RESID 11 (K): HA 4.294 4.294 4.687 -0.393 RESID 11 (K): H 7.005 7.005 7.217 -0.212 RESID 12 (R): HA 6.152 6.152 5.486 0.666 RESID 12 (R): H 8.517 8.517 8.633 -0.116 RESID 13 (Q): HA 4.842 4.842 4.753 0.089 RESID 13 (Q): H 9.431 9.431 8.777 0.654 RESID 14 (F): HA 4.911 4.911 4.197 0.714 RESID 14 (F): H 9.110 9.110 8.711 0.399 RESID 15 (E): HA 4.371 4.371 4.114 0.257 RESID 15 (E): H 8.138 8.138 7.893 0.245 RESID 16 (R): HA 2.901 2.901 4.186 -1.285 RESID 16 (R): H 8.549 8.549 8.479 0.070 RESID 17 (P): HA 3.787 3.787 3.277 0.510 RESID 18 (K): HA 4.177 4.177 4.050 0.127 RESID 18 (K): H 8.296 8.296 7.986 0.310 RESID 19 (G): H 8.443 8.443 8.645 -0.202 RESID 20 (L): HA 4.409 4.409 3.835 0.574 RESID 20 (L): H 8.552 8.552 7.560 0.992 RESID 21 (V): HA 4.282 4.282 4.384 -0.102 RESID 21 (V): H 8.018 8.018 7.493 0.525 RESID 22 (K): HA 4.349 4.349 4.520 -0.171 RESID 22 (K): H 8.371 8.371 8.433 -0.062 RESID 23 (G): H 8.919 8.919 8.719 0.200 RESID 24 (W): HA 5.125 5.125 4.656 0.469 RESID 24 (W): H 8.079 8.079 7.592 0.487 RESID 25 (E): HA 4.912 4.912 4.663 0.249 RESID 25 (E): H 9.756 9.756 9.040 0.716 RESID 26 (K): HA 4.624 4.624 4.699 -0.075 RESID 26 (K): H 8.893 8.893 8.678 0.215 RESID 27 (R): HA 4.722 4.722 4.873 -0.151 RESID 27 (R): H 9.102 9.102 9.021 0.081 RESID 28 (W): HA 4.963 4.963 4.349 0.614 RESID 28 (W): H 8.426 8.426 8.631 -0.205 N HA C CA CB H RESID 3 (F): ----- -0.101 ----- ----- ----- 0.376 RESID 4 (Y): ----- 0.362 ----- ----- ----- 0.509 RESID 5 (F): ----- 0.392 ----- ----- ----- 0.857 RESID 6 (N): ----- 0.034 ----- ----- ----- -0.232 RESID 7 (R): ----- 0.122 ----- ----- ----- 0.638 RESID 8 (I): ----- -0.128 ----- ----- ----- 0.657 RESID 9 (T): ----- -0.129 ----- ----- ----- -0.256 RESID 10 (G): ----- ----- ----- ----- ----- 0.046 RESID 11 (K): ----- -0.393 ----- ----- ----- -0.212 RESID 12 (R): ----- 0.666 ----- ----- ----- -0.116 RESID 13 (Q): ----- 0.089 ----- ----- ----- 0.654 RESID 14 (F): ----- 0.714 ----- ----- ----- 0.399 RESID 15 (E): ----- 0.257 ----- ----- ----- 0.245 RESID 16 (R): ----- -1.285 ----- ----- ----- 0.070 RESID 17 (P): ----- 0.510 ----- ----- ----- ----- RESID 18 (K): ----- 0.127 ----- ----- ----- 0.310 RESID 19 (G): ----- ----- ----- ----- ----- -0.202 RESID 20 (L): ----- 0.574 ----- ----- ----- 0.992 RESID 21 (V): ----- -0.102 ----- ----- ----- 0.525 RESID 22 (K): ----- -0.171 ----- ----- ----- -0.062 RESID 23 (G): ----- ----- ----- ----- ----- 0.200 RESID 24 (W): ----- 0.469 ----- ----- ----- 0.487 RESID 25 (E): ----- 0.249 ----- ----- ----- 0.716 RESID 26 (K): ----- -0.075 ----- ----- ----- 0.215 RESID 27 (R): ----- -0.151 ----- ----- ----- 0.081 RESID 28 (W): ----- 0.614 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 30 Average Difference: -0.133 +/- 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: 0.444 ppm Count: 26 Average Difference: -0.266 +/- 0.363 ppm