For BMRB entry 19468: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.862 0.475 RESID 2 (K): H 8.307 8.307 8.649 -0.342 RESID 3 (L): HA 4.240 4.240 3.795 0.445 RESID 3 (L): H 8.230 8.230 7.125 1.105 RESID 4 (L): HA 4.390 4.390 4.283 0.107 RESID 4 (L): H 8.360 8.360 7.827 0.533 RESID 5 (S): HA 4.450 4.450 4.303 0.147 RESID 5 (S): H 8.300 8.300 8.770 -0.470 RESID 6 (K): HA 4.300 4.300 4.462 -0.162 RESID 6 (K): H 8.420 8.420 7.469 0.951 RESID 7 (A): HA 4.390 4.390 4.522 -0.132 RESID 7 (A): H 8.275 8.275 7.623 0.652 RESID 8 (Q): HA 4.256 4.256 4.669 -0.413 RESID 8 (Q): H 8.294 8.294 8.078 0.216 RESID 9 (E): HA 4.417 4.417 4.028 0.389 RESID 9 (E): H 8.356 8.356 8.145 0.211 RESID 10 (K): HA 4.113 4.113 4.161 -0.048 RESID 10 (K): H 7.888 7.888 7.814 0.074 RESID 11 (F): HA 4.200 4.200 4.756 -0.556 RESID 11 (F): H 8.190 8.190 7.830 0.360 RESID 12 (G): H 8.201 8.201 8.263 -0.062 RESID 13 (K): HA 4.289 4.289 4.488 -0.199 RESID 13 (K): H 8.254 8.254 8.036 0.218 RESID 14 (N): HA 4.688 4.688 4.561 0.127 RESID 14 (N): H 8.476 8.476 8.553 -0.077 RESID 15 (K): HA 4.254 4.254 4.561 -0.307 RESID 15 (K): H 8.206 8.206 8.033 0.173 RESID 16 (S): HA 4.426 4.426 4.536 -0.110 RESID 16 (S): H 8.410 8.410 7.932 0.478 N HA C CA CB H RESID 3 (L): ----- 0.445 ----- ----- ----- 1.105 RESID 4 (L): ----- 0.107 ----- ----- ----- 0.533 RESID 5 (S): ----- 0.147 ----- ----- ----- -0.470 RESID 6 (K): ----- -0.162 ----- ----- ----- 0.951 RESID 7 (A): ----- -0.132 ----- ----- ----- 0.652 RESID 8 (Q): ----- -0.413 ----- ----- ----- 0.216 RESID 9 (E): ----- 0.389 ----- ----- ----- 0.211 RESID 10 (K): ----- -0.048 ----- ----- ----- 0.074 RESID 11 (F): ----- -0.556 ----- ----- ----- 0.360 RESID 12 (G): ----- ----- ----- ----- ----- -0.062 RESID 13 (K): ----- -0.199 ----- ----- ----- 0.218 RESID 14 (N): ----- 0.127 ----- ----- ----- -0.077 RESID 15 (K): ----- -0.307 ----- ----- ----- 0.173 RESID 16 (S): ----- -0.110 ----- ----- ----- 0.478 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 16 Average Difference: 0.016 +/- 0.293 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: 0.498 ppm Count: 15 Average Difference: -0.268 +/- 0.434 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.840 0.497 RESID 2 (K): H 8.307 8.307 8.538 -0.231 RESID 3 (L): HA 4.240 4.240 3.808 0.432 RESID 3 (L): H 8.230 8.230 7.089 1.141 RESID 4 (L): HA 4.390 4.390 4.236 0.154 RESID 4 (L): H 8.360 8.360 7.852 0.508 RESID 5 (S): HA 4.450 4.450 4.296 0.154 RESID 5 (S): H 8.300 8.300 8.770 -0.470 RESID 6 (K): HA 4.300 4.300 4.464 -0.164 RESID 6 (K): H 8.420 8.420 7.480 0.940 RESID 7 (A): HA 4.390 4.390 4.633 -0.243 RESID 7 (A): H 8.275 8.275 7.535 0.740 RESID 8 (Q): HA 4.256 4.256 4.220 0.036 RESID 8 (Q): H 8.294 8.294 8.063 0.231 RESID 9 (E): HA 4.417 4.417 4.079 0.338 RESID 9 (E): H 8.356 8.356 8.239 0.117 RESID 10 (K): HA 4.113 4.113 4.265 -0.152 RESID 10 (K): H 7.888 7.888 8.227 -0.339 RESID 11 (F): HA 4.200 4.200 4.653 -0.453 RESID 11 (F): H 8.190 8.190 8.070 0.120 RESID 12 (G): H 8.201 8.201 8.363 -0.162 RESID 13 (K): HA 4.289 4.289 4.215 0.074 RESID 13 (K): H 8.254 8.254 8.187 0.067 RESID 14 (N): HA 4.688 4.688 4.956 -0.268 RESID 14 (N): H 8.476 8.476 8.302 0.174 RESID 15 (K): HA 4.254 4.254 4.012 0.242 RESID 15 (K): H 8.206 8.206 8.404 -0.198 RESID 16 (S): HA 4.426 4.426 4.219 0.207 RESID 16 (S): H 8.410 8.410 8.689 -0.279 N HA C CA CB H RESID 3 (L): ----- 0.432 ----- ----- ----- 1.141 RESID 4 (L): ----- 0.154 ----- ----- ----- 0.508 RESID 5 (S): ----- 0.154 ----- ----- ----- -0.470 RESID 6 (K): ----- -0.164 ----- ----- ----- 0.940 RESID 7 (A): ----- -0.243 ----- ----- ----- 0.740 RESID 8 (Q): ----- 0.036 ----- ----- ----- 0.231 RESID 9 (E): ----- 0.338 ----- ----- ----- 0.117 RESID 10 (K): ----- -0.152 ----- ----- ----- -0.339 RESID 11 (F): ----- -0.453 ----- ----- ----- 0.120 RESID 12 (G): ----- ----- ----- ----- ----- -0.162 RESID 13 (K): ----- 0.074 ----- ----- ----- 0.067 RESID 14 (N): ----- -0.268 ----- ----- ----- 0.174 RESID 15 (K): ----- 0.242 ----- ----- ----- -0.198 RESID 16 (S): ----- 0.207 ----- ----- ----- -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: 0.266 ppm Count: 16 Average Difference: -0.035 +/- 0.272 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: 0.493 ppm Count: 15 Average Difference: -0.157 +/- 0.483 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.868 0.469 RESID 2 (K): H 8.307 8.307 8.649 -0.342 RESID 3 (L): HA 4.240 4.240 3.800 0.440 RESID 3 (L): H 8.230 8.230 7.126 1.104 RESID 4 (L): HA 4.390 4.390 4.273 0.117 RESID 4 (L): H 8.360 8.360 7.843 0.517 RESID 5 (S): HA 4.450 4.450 4.325 0.125 RESID 5 (S): H 8.300 8.300 8.792 -0.492 RESID 6 (K): HA 4.300 4.300 4.407 -0.107 RESID 6 (K): H 8.420 8.420 7.502 0.918 RESID 7 (A): HA 4.390 4.390 4.457 -0.067 RESID 7 (A): H 8.275 8.275 7.474 0.801 RESID 8 (Q): HA 4.256 4.256 4.570 -0.314 RESID 8 (Q): H 8.294 8.294 7.941 0.353 RESID 9 (E): HA 4.417 4.417 4.019 0.398 RESID 9 (E): H 8.356 8.356 8.134 0.222 RESID 10 (K): HA 4.113 4.113 4.105 0.008 RESID 10 (K): H 7.888 7.888 7.876 0.012 RESID 11 (F): HA 4.200 4.200 4.708 -0.508 RESID 11 (F): H 8.190 8.190 7.948 0.242 RESID 12 (G): H 8.201 8.201 7.826 0.375 RESID 13 (K): HA 4.289 4.289 4.206 0.083 RESID 13 (K): H 8.254 8.254 7.876 0.378 RESID 14 (N): HA 4.688 4.688 4.741 -0.053 RESID 14 (N): H 8.476 8.476 8.213 0.263 RESID 15 (K): HA 4.254 4.254 4.116 0.138 RESID 15 (K): H 8.206 8.206 7.867 0.339 RESID 16 (S): HA 4.426 4.426 4.284 0.142 RESID 16 (S): H 8.410 8.410 8.312 0.098 N HA C CA CB H RESID 3 (L): ----- 0.440 ----- ----- ----- 1.104 RESID 4 (L): ----- 0.117 ----- ----- ----- 0.517 RESID 5 (S): ----- 0.125 ----- ----- ----- -0.492 RESID 6 (K): ----- -0.107 ----- ----- ----- 0.918 RESID 7 (A): ----- -0.067 ----- ----- ----- 0.801 RESID 8 (Q): ----- -0.314 ----- ----- ----- 0.353 RESID 9 (E): ----- 0.398 ----- ----- ----- 0.222 RESID 10 (K): ----- 0.008 ----- ----- ----- 0.012 RESID 11 (F): ----- -0.508 ----- ----- ----- 0.242 RESID 12 (G): ----- ----- ----- ----- ----- 0.375 RESID 13 (K): ----- 0.083 ----- ----- ----- 0.378 RESID 14 (N): ----- -0.053 ----- ----- ----- 0.263 RESID 15 (K): ----- 0.138 ----- ----- ----- 0.339 RESID 16 (S): ----- 0.142 ----- ----- ----- 0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 16 Average Difference: -0.018 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 15 Average Difference: -0.319 +/- 0.424 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.827 0.510 RESID 2 (K): H 8.307 8.307 8.549 -0.242 RESID 3 (L): HA 4.240 4.240 3.803 0.437 RESID 3 (L): H 8.230 8.230 7.082 1.148 RESID 4 (L): HA 4.390 4.390 4.259 0.131 RESID 4 (L): H 8.360 8.360 7.775 0.585 RESID 5 (S): HA 4.450 4.450 4.300 0.150 RESID 5 (S): H 8.300 8.300 8.752 -0.452 RESID 6 (K): HA 4.300 4.300 4.470 -0.170 RESID 6 (K): H 8.420 8.420 7.471 0.949 RESID 7 (A): HA 4.390 4.390 4.594 -0.204 RESID 7 (A): H 8.275 8.275 7.477 0.798 RESID 8 (Q): HA 4.256 4.256 4.332 -0.076 RESID 8 (Q): H 8.294 8.294 7.998 0.296 RESID 9 (E): HA 4.417 4.417 4.090 0.327 RESID 9 (E): H 8.356 8.356 8.331 0.025 RESID 10 (K): HA 4.113 4.113 4.254 -0.141 RESID 10 (K): H 7.888 7.888 8.250 -0.362 RESID 11 (F): HA 4.200 4.200 4.763 -0.563 RESID 11 (F): H 8.190 8.190 8.106 0.084 RESID 12 (G): H 8.201 8.201 7.816 0.385 RESID 13 (K): HA 4.289 4.289 4.427 -0.138 RESID 13 (K): H 8.254 8.254 8.063 0.191 RESID 14 (N): HA 4.688 4.688 4.822 -0.134 RESID 14 (N): H 8.476 8.476 8.314 0.162 RESID 15 (K): HA 4.254 4.254 4.529 -0.275 RESID 15 (K): H 8.206 8.206 7.801 0.405 RESID 16 (S): HA 4.426 4.426 4.360 0.066 RESID 16 (S): H 8.410 8.410 8.112 0.298 N HA C CA CB H RESID 3 (L): ----- 0.437 ----- ----- ----- 1.148 RESID 4 (L): ----- 0.131 ----- ----- ----- 0.585 RESID 5 (S): ----- 0.150 ----- ----- ----- -0.452 RESID 6 (K): ----- -0.170 ----- ----- ----- 0.949 RESID 7 (A): ----- -0.204 ----- ----- ----- 0.798 RESID 8 (Q): ----- -0.076 ----- ----- ----- 0.296 RESID 9 (E): ----- 0.327 ----- ----- ----- 0.025 RESID 10 (K): ----- -0.141 ----- ----- ----- -0.362 RESID 11 (F): ----- -0.563 ----- ----- ----- 0.084 RESID 12 (G): ----- ----- ----- ----- ----- 0.385 RESID 13 (K): ----- -0.138 ----- ----- ----- 0.191 RESID 14 (N): ----- -0.134 ----- ----- ----- 0.162 RESID 15 (K): ----- -0.275 ----- ----- ----- 0.405 RESID 16 (S): ----- 0.066 ----- ----- ----- 0.298 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 16 Average Difference: -0.014 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 15 Average Difference: -0.285 +/- 0.458 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.833 0.504 RESID 2 (K): H 8.307 8.307 8.542 -0.235 RESID 3 (L): HA 4.240 4.240 3.798 0.442 RESID 3 (L): H 8.230 8.230 7.092 1.138 RESID 4 (L): HA 4.390 4.390 4.300 0.090 RESID 4 (L): H 8.360 8.360 7.730 0.630 RESID 5 (S): HA 4.450 4.450 4.353 0.097 RESID 5 (S): H 8.300 8.300 8.671 -0.371 RESID 6 (K): HA 4.300 4.300 4.418 -0.118 RESID 6 (K): H 8.420 8.420 7.538 0.882 RESID 7 (A): HA 4.390 4.390 4.523 -0.133 RESID 7 (A): H 8.275 8.275 7.626 0.649 RESID 8 (Q): HA 4.256 4.256 4.571 -0.315 RESID 8 (Q): H 8.294 8.294 8.037 0.257 RESID 9 (E): HA 4.417 4.417 4.021 0.396 RESID 9 (E): H 8.356 8.356 8.290 0.066 RESID 10 (K): HA 4.113 4.113 4.103 0.010 RESID 10 (K): H 7.888 7.888 8.015 -0.127 RESID 11 (F): HA 4.200 4.200 4.712 -0.512 RESID 11 (F): H 8.190 8.190 7.902 0.288 RESID 12 (G): H 8.201 8.201 7.666 0.535 RESID 13 (K): HA 4.289 4.289 4.544 -0.255 RESID 13 (K): H 8.254 8.254 7.630 0.624 RESID 14 (N): HA 4.688 4.688 4.794 -0.106 RESID 14 (N): H 8.476 8.476 8.533 -0.057 RESID 15 (K): HA 4.254 4.254 4.553 -0.299 RESID 15 (K): H 8.206 8.206 7.920 0.286 RESID 16 (S): HA 4.426 4.426 4.548 -0.122 RESID 16 (S): H 8.410 8.410 8.290 0.120 N HA C CA CB H RESID 3 (L): ----- 0.442 ----- ----- ----- 1.138 RESID 4 (L): ----- 0.090 ----- ----- ----- 0.630 RESID 5 (S): ----- 0.097 ----- ----- ----- -0.371 RESID 6 (K): ----- -0.118 ----- ----- ----- 0.882 RESID 7 (A): ----- -0.133 ----- ----- ----- 0.649 RESID 8 (Q): ----- -0.315 ----- ----- ----- 0.257 RESID 9 (E): ----- 0.396 ----- ----- ----- 0.066 RESID 10 (K): ----- 0.010 ----- ----- ----- -0.127 RESID 11 (F): ----- -0.512 ----- ----- ----- 0.288 RESID 12 (G): ----- ----- ----- ----- ----- 0.535 RESID 13 (K): ----- -0.255 ----- ----- ----- 0.624 RESID 14 (N): ----- -0.106 ----- ----- ----- -0.057 RESID 15 (K): ----- -0.299 ----- ----- ----- 0.286 RESID 16 (S): ----- -0.122 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 16 Average Difference: 0.057 +/- 0.296 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: 0.518 ppm Count: 15 Average Difference: -0.312 +/- 0.428 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.850 0.487 RESID 2 (K): H 8.307 8.307 8.542 -0.235 RESID 3 (L): HA 4.240 4.240 3.819 0.421 RESID 3 (L): H 8.230 8.230 7.099 1.131 RESID 4 (L): HA 4.390 4.390 4.286 0.104 RESID 4 (L): H 8.360 8.360 7.795 0.565 RESID 5 (S): HA 4.450 4.450 4.330 0.120 RESID 5 (S): H 8.300 8.300 8.796 -0.496 RESID 6 (K): HA 4.300 4.300 4.468 -0.168 RESID 6 (K): H 8.420 8.420 7.531 0.889 RESID 7 (A): HA 4.390 4.390 4.627 -0.237 RESID 7 (A): H 8.275 8.275 7.669 0.606 RESID 8 (Q): HA 4.256 4.256 4.482 -0.226 RESID 8 (Q): H 8.294 8.294 8.104 0.190 RESID 9 (E): HA 4.417 4.417 4.089 0.328 RESID 9 (E): H 8.356 8.356 8.342 0.014 RESID 10 (K): HA 4.113 4.113 4.240 -0.127 RESID 10 (K): H 7.888 7.888 8.198 -0.310 RESID 11 (F): HA 4.200 4.200 4.811 -0.611 RESID 11 (F): H 8.190 8.190 8.088 0.102 RESID 12 (G): H 8.201 8.201 7.978 0.223 RESID 13 (K): HA 4.289 4.289 4.386 -0.097 RESID 13 (K): H 8.254 8.254 8.022 0.232 RESID 14 (N): HA 4.688 4.688 4.779 -0.091 RESID 14 (N): H 8.476 8.476 8.434 0.042 RESID 15 (K): HA 4.254 4.254 4.535 -0.281 RESID 15 (K): H 8.206 8.206 7.788 0.418 RESID 16 (S): HA 4.426 4.426 4.468 -0.042 RESID 16 (S): H 8.410 8.410 8.416 -0.006 N HA C CA CB H RESID 3 (L): ----- 0.421 ----- ----- ----- 1.131 RESID 4 (L): ----- 0.104 ----- ----- ----- 0.565 RESID 5 (S): ----- 0.120 ----- ----- ----- -0.496 RESID 6 (K): ----- -0.168 ----- ----- ----- 0.889 RESID 7 (A): ----- -0.237 ----- ----- ----- 0.606 RESID 8 (Q): ----- -0.226 ----- ----- ----- 0.190 RESID 9 (E): ----- 0.328 ----- ----- ----- 0.014 RESID 10 (K): ----- -0.127 ----- ----- ----- -0.310 RESID 11 (F): ----- -0.611 ----- ----- ----- 0.102 RESID 12 (G): ----- ----- ----- ----- ----- 0.223 RESID 13 (K): ----- -0.097 ----- ----- ----- 0.232 RESID 14 (N): ----- -0.091 ----- ----- ----- 0.042 RESID 15 (K): ----- -0.281 ----- ----- ----- 0.418 RESID 16 (S): ----- -0.042 ----- ----- ----- -0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 16 Average Difference: 0.045 +/- 0.281 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: 0.482 ppm Count: 15 Average Difference: -0.224 +/- 0.441 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.864 0.473 RESID 2 (K): H 8.307 8.307 8.641 -0.334 RESID 3 (L): HA 4.240 4.240 3.797 0.443 RESID 3 (L): H 8.230 8.230 7.113 1.117 RESID 4 (L): HA 4.390 4.390 4.245 0.145 RESID 4 (L): H 8.360 8.360 7.732 0.628 RESID 5 (S): HA 4.450 4.450 4.299 0.151 RESID 5 (S): H 8.300 8.300 8.763 -0.463 RESID 6 (K): HA 4.300 4.300 4.628 -0.328 RESID 6 (K): H 8.420 8.420 7.470 0.950 RESID 7 (A): HA 4.390 4.390 4.487 -0.097 RESID 7 (A): H 8.275 8.275 7.451 0.824 RESID 8 (Q): HA 4.256 4.256 4.095 0.161 RESID 8 (Q): H 8.294 8.294 8.099 0.195 RESID 9 (E): HA 4.417 4.417 4.085 0.332 RESID 9 (E): H 8.356 8.356 8.287 0.069 RESID 10 (K): HA 4.113 4.113 4.308 -0.195 RESID 10 (K): H 7.888 7.888 8.220 -0.332 RESID 11 (F): HA 4.200 4.200 4.800 -0.600 RESID 11 (F): H 8.190 8.190 8.138 0.052 RESID 12 (G): H 8.201 8.201 7.982 0.219 RESID 13 (K): HA 4.289 4.289 4.122 0.167 RESID 13 (K): H 8.254 8.254 8.205 0.049 RESID 14 (N): HA 4.688 4.688 4.597 0.091 RESID 14 (N): H 8.476 8.476 8.418 0.058 RESID 15 (K): HA 4.254 4.254 4.503 -0.249 RESID 15 (K): H 8.206 8.206 7.459 0.747 RESID 16 (S): HA 4.426 4.426 4.282 0.144 RESID 16 (S): H 8.410 8.410 8.393 0.017 N HA C CA CB H RESID 3 (L): ----- 0.443 ----- ----- ----- 1.117 RESID 4 (L): ----- 0.145 ----- ----- ----- 0.628 RESID 5 (S): ----- 0.151 ----- ----- ----- -0.463 RESID 6 (K): ----- -0.328 ----- ----- ----- 0.950 RESID 7 (A): ----- -0.097 ----- ----- ----- 0.824 RESID 8 (Q): ----- 0.161 ----- ----- ----- 0.195 RESID 9 (E): ----- 0.332 ----- ----- ----- 0.069 RESID 10 (K): ----- -0.195 ----- ----- ----- -0.332 RESID 11 (F): ----- -0.600 ----- ----- ----- 0.052 RESID 12 (G): ----- ----- ----- ----- ----- 0.219 RESID 13 (K): ----- 0.167 ----- ----- ----- 0.049 RESID 14 (N): ----- 0.091 ----- ----- ----- 0.058 RESID 15 (K): ----- -0.249 ----- ----- ----- 0.747 RESID 16 (S): ----- 0.144 ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 16 Average Difference: -0.027 +/- 0.288 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: 0.536 ppm Count: 15 Average Difference: -0.253 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.835 0.502 RESID 2 (K): H 8.307 8.307 8.522 -0.215 RESID 3 (L): HA 4.240 4.240 3.788 0.452 RESID 3 (L): H 8.230 8.230 7.120 1.110 RESID 4 (L): HA 4.390 4.390 4.290 0.100 RESID 4 (L): H 8.360 8.360 7.733 0.627 RESID 5 (S): HA 4.450 4.450 4.312 0.138 RESID 5 (S): H 8.300 8.300 8.761 -0.461 RESID 6 (K): HA 4.300 4.300 4.574 -0.274 RESID 6 (K): H 8.420 8.420 7.624 0.796 RESID 7 (A): HA 4.390 4.390 4.366 0.024 RESID 7 (A): H 8.275 8.275 7.520 0.755 RESID 8 (Q): HA 4.256 4.256 4.465 -0.209 RESID 8 (Q): H 8.294 8.294 7.989 0.305 RESID 9 (E): HA 4.417 4.417 4.024 0.393 RESID 9 (E): H 8.356 8.356 8.154 0.202 RESID 10 (K): HA 4.113 4.113 4.155 -0.042 RESID 10 (K): H 7.888 7.888 7.619 0.269 RESID 11 (F): HA 4.200 4.200 4.767 -0.567 RESID 11 (F): H 8.190 8.190 7.912 0.278 RESID 12 (G): H 8.201 8.201 8.105 0.096 RESID 13 (K): HA 4.289 4.289 4.445 -0.156 RESID 13 (K): H 8.254 8.254 7.490 0.764 RESID 14 (N): HA 4.688 4.688 4.697 -0.009 RESID 14 (N): H 8.476 8.476 8.112 0.364 RESID 15 (K): HA 4.254 4.254 4.432 -0.178 RESID 15 (K): H 8.206 8.206 8.027 0.179 RESID 16 (S): HA 4.426 4.426 4.253 0.173 RESID 16 (S): H 8.410 8.410 8.240 0.170 N HA C CA CB H RESID 3 (L): ----- 0.452 ----- ----- ----- 1.110 RESID 4 (L): ----- 0.100 ----- ----- ----- 0.627 RESID 5 (S): ----- 0.138 ----- ----- ----- -0.461 RESID 6 (K): ----- -0.274 ----- ----- ----- 0.796 RESID 7 (A): ----- 0.024 ----- ----- ----- 0.755 RESID 8 (Q): ----- -0.209 ----- ----- ----- 0.305 RESID 9 (E): ----- 0.393 ----- ----- ----- 0.202 RESID 10 (K): ----- -0.042 ----- ----- ----- 0.269 RESID 11 (F): ----- -0.567 ----- ----- ----- 0.278 RESID 12 (G): ----- ----- ----- ----- ----- 0.096 RESID 13 (K): ----- -0.156 ----- ----- ----- 0.764 RESID 14 (N): ----- -0.009 ----- ----- ----- 0.364 RESID 15 (K): ----- -0.178 ----- ----- ----- 0.179 RESID 16 (S): ----- 0.173 ----- ----- ----- 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: 0.276 ppm Count: 16 Average Difference: -0.001 +/- 0.286 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: 0.527 ppm Count: 15 Average Difference: -0.349 +/- 0.408 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.869 0.468 RESID 2 (K): H 8.307 8.307 8.649 -0.342 RESID 3 (L): HA 4.240 4.240 3.797 0.443 RESID 3 (L): H 8.230 8.230 7.122 1.107 RESID 4 (L): HA 4.390 4.390 4.297 0.093 RESID 4 (L): H 8.360 8.360 7.786 0.574 RESID 5 (S): HA 4.450 4.450 4.297 0.153 RESID 5 (S): H 8.300 8.300 8.776 -0.476 RESID 6 (K): HA 4.300 4.300 4.680 -0.380 RESID 6 (K): H 8.420 8.420 7.476 0.944 RESID 7 (A): HA 4.390 4.390 4.331 0.059 RESID 7 (A): H 8.275 8.275 7.482 0.793 RESID 8 (Q): HA 4.256 4.256 4.414 -0.158 RESID 8 (Q): H 8.294 8.294 8.059 0.235 RESID 9 (E): HA 4.417 4.417 4.033 0.384 RESID 9 (E): H 8.356 8.356 8.234 0.122 RESID 10 (K): HA 4.113 4.113 4.136 -0.023 RESID 10 (K): H 7.888 7.888 7.870 0.018 RESID 11 (F): HA 4.200 4.200 4.729 -0.529 RESID 11 (F): H 8.190 8.190 8.060 0.130 RESID 12 (G): H 8.201 8.201 7.888 0.313 RESID 13 (K): HA 4.289 4.289 4.111 0.178 RESID 13 (K): H 8.254 8.254 7.753 0.501 RESID 14 (N): HA 4.688 4.688 4.573 0.115 RESID 14 (N): H 8.476 8.476 8.477 -0.001 RESID 15 (K): HA 4.254 4.254 4.549 -0.295 RESID 15 (K): H 8.206 8.206 7.352 0.854 RESID 16 (S): HA 4.426 4.426 4.203 0.223 RESID 16 (S): H 8.410 8.410 8.124 0.286 N HA C CA CB H RESID 3 (L): ----- 0.443 ----- ----- ----- 1.107 RESID 4 (L): ----- 0.093 ----- ----- ----- 0.574 RESID 5 (S): ----- 0.153 ----- ----- ----- -0.476 RESID 6 (K): ----- -0.380 ----- ----- ----- 0.944 RESID 7 (A): ----- 0.059 ----- ----- ----- 0.793 RESID 8 (Q): ----- -0.158 ----- ----- ----- 0.235 RESID 9 (E): ----- 0.384 ----- ----- ----- 0.122 RESID 10 (K): ----- -0.023 ----- ----- ----- 0.018 RESID 11 (F): ----- -0.529 ----- ----- ----- 0.130 RESID 12 (G): ----- ----- ----- ----- ----- 0.313 RESID 13 (K): ----- 0.178 ----- ----- ----- 0.501 RESID 14 (N): ----- 0.115 ----- ----- ----- -0.001 RESID 15 (K): ----- -0.295 ----- ----- ----- 0.854 RESID 16 (S): ----- 0.223 ----- ----- ----- 0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 16 Average Difference: -0.028 +/- 0.290 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: 0.558 ppm Count: 15 Average Difference: -0.337 +/- 0.460 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.337 4.337 3.858 0.479 RESID 2 (K): H 8.307 8.307 8.649 -0.342 RESID 3 (L): HA 4.240 4.240 3.790 0.450 RESID 3 (L): H 8.230 8.230 7.127 1.103 RESID 4 (L): HA 4.390 4.390 4.236 0.154 RESID 4 (L): H 8.360 8.360 7.732 0.628 RESID 5 (S): HA 4.450 4.450 4.282 0.168 RESID 5 (S): H 8.300 8.300 8.794 -0.494 RESID 6 (K): HA 4.300 4.300 4.404 -0.104 RESID 6 (K): H 8.420 8.420 7.595 0.825 RESID 7 (A): HA 4.390 4.390 4.473 -0.083 RESID 7 (A): H 8.275 8.275 7.525 0.750 RESID 8 (Q): HA 4.256 4.256 4.386 -0.130 RESID 8 (Q): H 8.294 8.294 8.108 0.186 RESID 9 (E): HA 4.417 4.417 4.046 0.371 RESID 9 (E): H 8.356 8.356 8.133 0.223 RESID 10 (K): HA 4.113 4.113 4.176 -0.063 RESID 10 (K): H 7.888 7.888 8.322 -0.434 RESID 11 (F): HA 4.200 4.200 4.656 -0.456 RESID 11 (F): H 8.190 8.190 8.101 0.089 RESID 12 (G): H 8.201 8.201 8.211 -0.010 RESID 13 (K): HA 4.289 4.289 4.008 0.281 RESID 13 (K): H 8.254 8.254 7.584 0.670 RESID 14 (N): HA 4.688 4.688 4.772 -0.084 RESID 14 (N): H 8.476 8.476 8.555 -0.079 RESID 15 (K): HA 4.254 4.254 4.110 0.144 RESID 15 (K): H 8.206 8.206 7.811 0.395 RESID 16 (S): HA 4.426 4.426 4.226 0.200 RESID 16 (S): H 8.410 8.410 7.867 0.543 N HA C CA CB H RESID 3 (L): ----- 0.450 ----- ----- ----- 1.103 RESID 4 (L): ----- 0.154 ----- ----- ----- 0.628 RESID 5 (S): ----- 0.168 ----- ----- ----- -0.494 RESID 6 (K): ----- -0.104 ----- ----- ----- 0.825 RESID 7 (A): ----- -0.083 ----- ----- ----- 0.750 RESID 8 (Q): ----- -0.130 ----- ----- ----- 0.186 RESID 9 (E): ----- 0.371 ----- ----- ----- 0.223 RESID 10 (K): ----- -0.063 ----- ----- ----- -0.434 RESID 11 (F): ----- -0.456 ----- ----- ----- 0.089 RESID 12 (G): ----- ----- ----- ----- ----- -0.010 RESID 13 (K): ----- 0.281 ----- ----- ----- 0.670 RESID 14 (N): ----- -0.084 ----- ----- ----- -0.079 RESID 15 (K): ----- 0.144 ----- ----- ----- 0.395 RESID 16 (S): ----- 0.200 ----- ----- ----- 0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 16 Average Difference: -0.043 +/- 0.282 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: 0.542 ppm Count: 15 Average Difference: -0.270 +/- 0.486 ppm