For BMRB entry 19701: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.374 -0.666 RESID 2 (V): H 7.894 7.894 7.898 -0.004 RESID 3 (F): HA 4.267 4.267 4.815 -0.548 RESID 3 (F): H 8.109 8.109 8.203 -0.094 RESID 4 (F): HA 4.240 4.240 4.131 0.109 RESID 4 (F): H 8.026 8.026 8.369 -0.343 RESID 5 (A): HA 3.901 3.901 4.124 -0.223 RESID 5 (A): H 8.023 8.023 8.484 -0.461 RESID 6 (E): HA 3.870 3.870 4.299 -0.429 RESID 6 (E): H 8.138 8.138 7.625 0.513 RESID 7 (D): HA 4.322 4.322 4.486 -0.164 RESID 7 (D): H 8.231 8.231 8.630 -0.399 RESID 8 (V): HA 3.822 3.822 3.811 0.011 RESID 8 (V): H 7.954 7.954 8.291 -0.337 RESID 9 (G): H 8.341 8.341 8.025 0.316 RESID 10 (S): HA 4.127 4.127 4.597 -0.470 RESID 10 (S): H 7.940 7.940 7.522 0.418 RESID 11 (N): HA 3.798 3.798 4.163 -0.365 RESID 11 (N): H 7.809 7.809 8.518 -0.709 RESID 12 (K): HA 3.959 3.959 4.009 -0.050 RESID 12 (K): H 8.143 8.143 8.689 -0.546 RESID 13 (G): H 8.205 8.205 8.330 -0.125 RESID 14 (A): HA 3.993 3.993 4.441 -0.448 RESID 14 (A): H 7.837 7.837 8.132 -0.295 RESID 15 (I): HA 3.836 3.836 3.785 0.051 RESID 15 (I): H 8.003 8.003 8.524 -0.521 RESID 16 (I): HA 3.860 3.860 4.080 -0.220 RESID 16 (I): H 8.109 8.109 8.296 -0.187 RESID 17 (G): H 8.351 8.351 7.841 0.510 N HA C CA CB H RESID 3 (F): ----- -0.548 ----- ----- ----- -0.094 RESID 4 (F): ----- 0.109 ----- ----- ----- -0.343 RESID 5 (A): ----- -0.223 ----- ----- ----- -0.461 RESID 6 (E): ----- -0.429 ----- ----- ----- 0.513 RESID 7 (D): ----- -0.164 ----- ----- ----- -0.399 RESID 8 (V): ----- 0.011 ----- ----- ----- -0.337 RESID 9 (G): ----- ----- ----- ----- ----- 0.316 RESID 10 (S): ----- -0.470 ----- ----- ----- 0.418 RESID 11 (N): ----- -0.365 ----- ----- ----- -0.709 RESID 12 (K): ----- -0.050 ----- ----- ----- -0.546 RESID 13 (G): ----- ----- ----- ----- ----- -0.125 RESID 14 (A): ----- -0.448 ----- ----- ----- -0.295 RESID 15 (I): ----- 0.051 ----- ----- ----- -0.521 RESID 16 (I): ----- -0.220 ----- ----- ----- -0.187 RESID 17 (G): ----- ----- ----- ----- ----- 0.510 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 18 Average Difference: 0.226 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 16 Average Difference: 0.141 +/- 0.392 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.567 -0.859 RESID 2 (V): H 7.894 7.894 7.991 -0.097 RESID 3 (F): HA 4.267 4.267 4.012 0.255 RESID 3 (F): H 8.109 8.109 7.865 0.244 RESID 4 (F): HA 4.240 4.240 4.191 0.049 RESID 4 (F): H 8.026 8.026 7.954 0.072 RESID 5 (A): HA 3.901 3.901 4.103 -0.202 RESID 5 (A): H 8.023 8.023 7.570 0.453 RESID 6 (E): HA 3.870 3.870 4.308 -0.438 RESID 6 (E): H 8.138 8.138 7.670 0.468 RESID 7 (D): HA 4.322 4.322 4.535 -0.213 RESID 7 (D): H 8.231 8.231 8.571 -0.340 RESID 8 (V): HA 3.822 3.822 3.853 -0.031 RESID 8 (V): H 7.954 7.954 8.217 -0.263 RESID 9 (G): H 8.341 8.341 7.950 0.391 RESID 10 (S): HA 4.127 4.127 4.588 -0.461 RESID 10 (S): H 7.940 7.940 7.819 0.121 RESID 11 (N): HA 3.798 3.798 4.386 -0.588 RESID 11 (N): H 7.809 7.809 8.765 -0.956 RESID 12 (K): HA 3.959 3.959 4.083 -0.124 RESID 12 (K): H 8.143 8.143 8.657 -0.514 RESID 13 (G): H 8.205 8.205 8.523 -0.318 RESID 14 (A): HA 3.993 3.993 4.428 -0.435 RESID 14 (A): H 7.837 7.837 8.215 -0.378 RESID 15 (I): HA 3.836 3.836 3.821 0.015 RESID 15 (I): H 8.003 8.003 8.360 -0.357 RESID 16 (I): HA 3.860 3.860 4.056 -0.196 RESID 16 (I): H 8.109 8.109 8.462 -0.353 RESID 17 (G): H 8.351 8.351 7.906 0.445 N HA C CA CB H RESID 3 (F): ----- 0.255 ----- ----- ----- 0.244 RESID 4 (F): ----- 0.049 ----- ----- ----- 0.072 RESID 5 (A): ----- -0.202 ----- ----- ----- 0.453 RESID 6 (E): ----- -0.438 ----- ----- ----- 0.468 RESID 7 (D): ----- -0.213 ----- ----- ----- -0.340 RESID 8 (V): ----- -0.031 ----- ----- ----- -0.263 RESID 9 (G): ----- ----- ----- ----- ----- 0.391 RESID 10 (S): ----- -0.461 ----- ----- ----- 0.121 RESID 11 (N): ----- -0.588 ----- ----- ----- -0.956 RESID 12 (K): ----- -0.124 ----- ----- ----- -0.514 RESID 13 (G): ----- ----- ----- ----- ----- -0.318 RESID 14 (A): ----- -0.435 ----- ----- ----- -0.378 RESID 15 (I): ----- 0.015 ----- ----- ----- -0.357 RESID 16 (I): ----- -0.196 ----- ----- ----- -0.353 RESID 17 (G): ----- ----- ----- ----- ----- 0.445 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 18 Average Difference: 0.223 +/- 0.257 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: 0.413 ppm Count: 16 Average Difference: 0.087 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 3.616 0.092 RESID 2 (V): H 7.894 7.894 8.561 -0.667 RESID 3 (F): HA 4.267 4.267 4.741 -0.474 RESID 3 (F): H 8.109 8.109 7.323 0.786 RESID 4 (F): HA 4.240 4.240 4.204 0.036 RESID 4 (F): H 8.026 8.026 7.879 0.147 RESID 5 (A): HA 3.901 3.901 4.115 -0.214 RESID 5 (A): H 8.023 8.023 7.860 0.163 RESID 6 (E): HA 3.870 3.870 4.315 -0.445 RESID 6 (E): H 8.138 8.138 7.600 0.538 RESID 7 (D): HA 4.322 4.322 4.463 -0.141 RESID 7 (D): H 8.231 8.231 8.718 -0.487 RESID 8 (V): HA 3.822 3.822 3.548 0.274 RESID 8 (V): H 7.954 7.954 8.409 -0.455 RESID 9 (G): H 8.341 8.341 7.626 0.715 RESID 10 (S): HA 4.127 4.127 4.485 -0.358 RESID 10 (S): H 7.940 7.940 7.705 0.235 RESID 11 (N): HA 3.798 3.798 4.320 -0.522 RESID 11 (N): H 7.809 7.809 8.866 -1.057 RESID 12 (K): HA 3.959 3.959 4.053 -0.094 RESID 12 (K): H 8.143 8.143 7.523 0.620 RESID 13 (G): H 8.205 8.205 7.978 0.227 RESID 14 (A): HA 3.993 3.993 4.330 -0.337 RESID 14 (A): H 7.837 7.837 8.424 -0.587 RESID 15 (I): HA 3.836 3.836 3.857 -0.021 RESID 15 (I): H 8.003 8.003 8.131 -0.128 RESID 16 (I): HA 3.860 3.860 4.133 -0.273 RESID 16 (I): H 8.109 8.109 8.251 -0.142 RESID 17 (G): H 8.351 8.351 7.866 0.485 N HA C CA CB H RESID 3 (F): ----- -0.474 ----- ----- ----- 0.786 RESID 4 (F): ----- 0.036 ----- ----- ----- 0.147 RESID 5 (A): ----- -0.214 ----- ----- ----- 0.163 RESID 6 (E): ----- -0.445 ----- ----- ----- 0.538 RESID 7 (D): ----- -0.141 ----- ----- ----- -0.487 RESID 8 (V): ----- 0.274 ----- ----- ----- -0.455 RESID 9 (G): ----- ----- ----- ----- ----- 0.715 RESID 10 (S): ----- -0.358 ----- ----- ----- 0.235 RESID 11 (N): ----- -0.522 ----- ----- ----- -1.057 RESID 12 (K): ----- -0.094 ----- ----- ----- 0.620 RESID 13 (G): ----- ----- ----- ----- ----- 0.227 RESID 14 (A): ----- -0.337 ----- ----- ----- -0.587 RESID 15 (I): ----- -0.021 ----- ----- ----- -0.128 RESID 16 (I): ----- -0.273 ----- ----- ----- -0.142 RESID 17 (G): ----- ----- ----- ----- ----- 0.485 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 18 Average Difference: 0.174 +/- 0.206 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: 0.535 ppm Count: 16 Average Difference: -0.025 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.351 -0.643 RESID 2 (V): H 7.894 7.894 8.013 -0.119 RESID 3 (F): HA 4.267 4.267 5.018 -0.751 RESID 3 (F): H 8.109 8.109 7.928 0.181 RESID 4 (F): HA 4.240 4.240 3.921 0.319 RESID 4 (F): H 8.026 8.026 8.072 -0.046 RESID 5 (A): HA 3.901 3.901 4.133 -0.232 RESID 5 (A): H 8.023 8.023 8.607 -0.584 RESID 6 (E): HA 3.870 3.870 4.283 -0.413 RESID 6 (E): H 8.138 8.138 7.753 0.385 RESID 7 (D): HA 4.322 4.322 4.560 -0.238 RESID 7 (D): H 8.231 8.231 8.164 0.067 RESID 8 (V): HA 3.822 3.822 3.456 0.366 RESID 8 (V): H 7.954 7.954 8.000 -0.046 RESID 9 (G): H 8.341 8.341 8.328 0.013 RESID 10 (S): HA 4.127 4.127 4.636 -0.509 RESID 10 (S): H 7.940 7.940 7.837 0.103 RESID 11 (N): HA 3.798 3.798 4.037 -0.239 RESID 11 (N): H 7.809 7.809 9.176 -1.367 RESID 12 (K): HA 3.959 3.959 4.030 -0.071 RESID 12 (K): H 8.143 8.143 8.492 -0.349 RESID 13 (G): H 8.205 8.205 8.214 -0.010 RESID 14 (A): HA 3.993 3.993 4.224 -0.231 RESID 14 (A): H 7.837 7.837 7.903 -0.066 RESID 15 (I): HA 3.836 3.836 3.945 -0.109 RESID 15 (I): H 8.003 8.003 8.357 -0.354 RESID 16 (I): HA 3.860 3.860 4.169 -0.309 RESID 16 (I): H 8.109 8.109 8.463 -0.354 RESID 17 (G): H 8.351 8.351 7.812 0.539 N HA C CA CB H RESID 3 (F): ----- -0.751 ----- ----- ----- 0.181 RESID 4 (F): ----- 0.319 ----- ----- ----- -0.046 RESID 5 (A): ----- -0.232 ----- ----- ----- -0.584 RESID 6 (E): ----- -0.413 ----- ----- ----- 0.385 RESID 7 (D): ----- -0.238 ----- ----- ----- 0.067 RESID 8 (V): ----- 0.366 ----- ----- ----- -0.046 RESID 9 (G): ----- ----- ----- ----- ----- 0.013 RESID 10 (S): ----- -0.509 ----- ----- ----- 0.103 RESID 11 (N): ----- -0.239 ----- ----- ----- -1.367 RESID 12 (K): ----- -0.071 ----- ----- ----- -0.349 RESID 13 (G): ----- ----- ----- ----- ----- -0.010 RESID 14 (A): ----- -0.231 ----- ----- ----- -0.066 RESID 15 (I): ----- -0.109 ----- ----- ----- -0.354 RESID 16 (I): ----- -0.309 ----- ----- ----- -0.354 RESID 17 (G): ----- ----- ----- ----- ----- 0.539 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 18 Average Difference: 0.205 +/- 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: 0.440 ppm Count: 16 Average Difference: 0.126 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.338 -0.630 RESID 2 (V): H 7.894 7.894 7.995 -0.101 RESID 3 (F): HA 4.267 4.267 4.111 0.156 RESID 3 (F): H 8.109 8.109 7.754 0.355 RESID 4 (F): HA 4.240 4.240 4.171 0.069 RESID 4 (F): H 8.026 8.026 8.168 -0.142 RESID 5 (A): HA 3.901 3.901 4.021 -0.120 RESID 5 (A): H 8.023 8.023 7.237 0.786 RESID 6 (E): HA 3.870 3.870 4.328 -0.458 RESID 6 (E): H 8.138 8.138 7.625 0.513 RESID 7 (D): HA 4.322 4.322 4.516 -0.194 RESID 7 (D): H 8.231 8.231 8.771 -0.540 RESID 8 (V): HA 3.822 3.822 4.461 -0.639 RESID 8 (V): H 7.954 7.954 8.369 -0.415 RESID 9 (G): H 8.341 8.341 8.021 0.320 RESID 10 (S): HA 4.127 4.127 4.534 -0.407 RESID 10 (S): H 7.940 7.940 7.794 0.146 RESID 11 (N): HA 3.798 3.798 4.293 -0.495 RESID 11 (N): H 7.809 7.809 8.786 -0.977 RESID 12 (K): HA 3.959 3.959 3.987 -0.028 RESID 12 (K): H 8.143 8.143 8.793 -0.650 RESID 13 (G): H 8.205 8.205 8.386 -0.181 RESID 14 (A): HA 3.993 3.993 4.433 -0.440 RESID 14 (A): H 7.837 7.837 8.216 -0.379 RESID 15 (I): HA 3.836 3.836 4.043 -0.207 RESID 15 (I): H 8.003 8.003 8.641 -0.638 RESID 16 (I): HA 3.860 3.860 4.035 -0.175 RESID 16 (I): H 8.109 8.109 8.257 -0.148 RESID 17 (G): H 8.351 8.351 7.875 0.476 N HA C CA CB H RESID 3 (F): ----- 0.156 ----- ----- ----- 0.355 RESID 4 (F): ----- 0.069 ----- ----- ----- -0.142 RESID 5 (A): ----- -0.120 ----- ----- ----- 0.786 RESID 6 (E): ----- -0.458 ----- ----- ----- 0.513 RESID 7 (D): ----- -0.194 ----- ----- ----- -0.540 RESID 8 (V): ----- -0.639 ----- ----- ----- -0.415 RESID 9 (G): ----- ----- ----- ----- ----- 0.320 RESID 10 (S): ----- -0.407 ----- ----- ----- 0.146 RESID 11 (N): ----- -0.495 ----- ----- ----- -0.977 RESID 12 (K): ----- -0.028 ----- ----- ----- -0.650 RESID 13 (G): ----- ----- ----- ----- ----- -0.181 RESID 14 (A): ----- -0.440 ----- ----- ----- -0.379 RESID 15 (I): ----- -0.207 ----- ----- ----- -0.638 RESID 16 (I): ----- -0.175 ----- ----- ----- -0.148 RESID 17 (G): ----- ----- ----- ----- ----- 0.476 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 18 Average Difference: 0.241 +/- 0.223 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: 0.490 ppm Count: 16 Average Difference: 0.098 +/- 0.495 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 3.818 -0.110 RESID 2 (V): H 7.894 7.894 7.884 0.010 RESID 3 (F): HA 4.267 4.267 4.212 0.055 RESID 3 (F): H 8.109 8.109 7.674 0.435 RESID 4 (F): HA 4.240 4.240 4.267 -0.027 RESID 4 (F): H 8.026 8.026 8.557 -0.531 RESID 5 (A): HA 3.901 3.901 4.183 -0.282 RESID 5 (A): H 8.023 8.023 8.432 -0.409 RESID 6 (E): HA 3.870 3.870 4.372 -0.502 RESID 6 (E): H 8.138 8.138 8.065 0.073 RESID 7 (D): HA 4.322 4.322 4.488 -0.166 RESID 7 (D): H 8.231 8.231 8.520 -0.289 RESID 8 (V): HA 3.822 3.822 3.548 0.274 RESID 8 (V): H 7.954 7.954 8.396 -0.442 RESID 9 (G): H 8.341 8.341 7.729 0.612 RESID 10 (S): HA 4.127 4.127 4.489 -0.362 RESID 10 (S): H 7.940 7.940 7.649 0.291 RESID 11 (N): HA 3.798 3.798 4.346 -0.548 RESID 11 (N): H 7.809 7.809 8.790 -0.981 RESID 12 (K): HA 3.959 3.959 3.996 -0.037 RESID 12 (K): H 8.143 8.143 7.379 0.764 RESID 13 (G): H 8.205 8.205 8.539 -0.334 RESID 14 (A): HA 3.993 3.993 4.248 -0.255 RESID 14 (A): H 7.837 7.837 8.176 -0.339 RESID 15 (I): HA 3.836 3.836 3.829 0.007 RESID 15 (I): H 8.003 8.003 8.284 -0.281 RESID 16 (I): HA 3.860 3.860 4.160 -0.300 RESID 16 (I): H 8.109 8.109 8.322 -0.213 RESID 17 (G): H 8.351 8.351 7.843 0.508 N HA C CA CB H RESID 3 (F): ----- 0.055 ----- ----- ----- 0.435 RESID 4 (F): ----- -0.027 ----- ----- ----- -0.531 RESID 5 (A): ----- -0.282 ----- ----- ----- -0.409 RESID 6 (E): ----- -0.502 ----- ----- ----- 0.073 RESID 7 (D): ----- -0.166 ----- ----- ----- -0.289 RESID 8 (V): ----- 0.274 ----- ----- ----- -0.442 RESID 9 (G): ----- ----- ----- ----- ----- 0.612 RESID 10 (S): ----- -0.362 ----- ----- ----- 0.291 RESID 11 (N): ----- -0.548 ----- ----- ----- -0.981 RESID 12 (K): ----- -0.037 ----- ----- ----- 0.764 RESID 13 (G): ----- ----- ----- ----- ----- -0.334 RESID 14 (A): ----- -0.255 ----- ----- ----- -0.339 RESID 15 (I): ----- 0.007 ----- ----- ----- -0.281 RESID 16 (I): ----- -0.300 ----- ----- ----- -0.213 RESID 17 (G): ----- ----- ----- ----- ----- 0.508 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 18 Average Difference: 0.161 +/- 0.197 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: 16 Average Difference: 0.070 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.560 -0.852 RESID 2 (V): H 7.894 7.894 7.997 -0.103 RESID 3 (F): HA 4.267 4.267 4.693 -0.426 RESID 3 (F): H 8.109 8.109 8.355 -0.246 RESID 4 (F): HA 4.240 4.240 4.525 -0.285 RESID 4 (F): H 8.026 8.026 8.404 -0.378 RESID 5 (A): HA 3.901 3.901 4.223 -0.322 RESID 5 (A): H 8.023 8.023 8.306 -0.283 RESID 6 (E): HA 3.870 3.870 4.335 -0.465 RESID 6 (E): H 8.138 8.138 7.723 0.415 RESID 7 (D): HA 4.322 4.322 4.636 -0.314 RESID 7 (D): H 8.231 8.231 8.478 -0.247 RESID 8 (V): HA 3.822 3.822 3.397 0.425 RESID 8 (V): H 7.954 7.954 7.955 -0.001 RESID 9 (G): H 8.341 8.341 8.538 -0.197 RESID 10 (S): HA 4.127 4.127 4.317 -0.190 RESID 10 (S): H 7.940 7.940 7.883 0.057 RESID 11 (N): HA 3.798 3.798 4.190 -0.392 RESID 11 (N): H 7.809 7.809 8.261 -0.452 RESID 12 (K): HA 3.959 3.959 3.862 0.097 RESID 12 (K): H 8.143 8.143 8.763 -0.620 RESID 13 (G): H 8.205 8.205 8.291 -0.086 RESID 14 (A): HA 3.993 3.993 4.493 -0.500 RESID 14 (A): H 7.837 7.837 7.939 -0.102 RESID 15 (I): HA 3.836 3.836 3.834 0.002 RESID 15 (I): H 8.003 8.003 8.493 -0.490 RESID 16 (I): HA 3.860 3.860 4.207 -0.347 RESID 16 (I): H 8.109 8.109 8.427 -0.318 RESID 17 (G): H 8.351 8.351 8.226 0.125 N HA C CA CB H RESID 3 (F): ----- -0.426 ----- ----- ----- -0.246 RESID 4 (F): ----- -0.285 ----- ----- ----- -0.378 RESID 5 (A): ----- -0.322 ----- ----- ----- -0.283 RESID 6 (E): ----- -0.465 ----- ----- ----- 0.415 RESID 7 (D): ----- -0.314 ----- ----- ----- -0.247 RESID 8 (V): ----- 0.425 ----- ----- ----- -0.001 RESID 9 (G): ----- ----- ----- ----- ----- -0.197 RESID 10 (S): ----- -0.190 ----- ----- ----- 0.057 RESID 11 (N): ----- -0.392 ----- ----- ----- -0.452 RESID 12 (K): ----- 0.097 ----- ----- ----- -0.620 RESID 13 (G): ----- ----- ----- ----- ----- -0.086 RESID 14 (A): ----- -0.500 ----- ----- ----- -0.102 RESID 15 (I): ----- 0.002 ----- ----- ----- -0.490 RESID 16 (I): ----- -0.347 ----- ----- ----- -0.318 RESID 17 (G): ----- ----- ----- ----- ----- 0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 18 Average Difference: 0.227 +/- 0.276 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: 0.310 ppm Count: 16 Average Difference: 0.183 +/- 0.258 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.319 -0.611 RESID 2 (V): H 7.894 7.894 8.389 -0.495 RESID 3 (F): HA 4.267 4.267 4.848 -0.581 RESID 3 (F): H 8.109 8.109 7.550 0.559 RESID 4 (F): HA 4.240 4.240 4.058 0.182 RESID 4 (F): H 8.026 8.026 7.786 0.240 RESID 5 (A): HA 3.901 3.901 4.100 -0.199 RESID 5 (A): H 8.023 8.023 8.429 -0.406 RESID 6 (E): HA 3.870 3.870 4.260 -0.390 RESID 6 (E): H 8.138 8.138 7.723 0.415 RESID 7 (D): HA 4.322 4.322 4.492 -0.170 RESID 7 (D): H 8.231 8.231 8.641 -0.410 RESID 8 (V): HA 3.822 3.822 3.578 0.244 RESID 8 (V): H 7.954 7.954 8.375 -0.421 RESID 9 (G): H 8.341 8.341 7.752 0.589 RESID 10 (S): HA 4.127 4.127 4.586 -0.459 RESID 10 (S): H 7.940 7.940 7.538 0.402 RESID 11 (N): HA 3.798 3.798 4.345 -0.547 RESID 11 (N): H 7.809 7.809 8.606 -0.797 RESID 12 (K): HA 3.959 3.959 4.016 -0.057 RESID 12 (K): H 8.143 8.143 7.680 0.463 RESID 13 (G): H 8.205 8.205 7.878 0.327 RESID 14 (A): HA 3.993 3.993 4.242 -0.249 RESID 14 (A): H 7.837 7.837 8.158 -0.321 RESID 15 (I): HA 3.836 3.836 3.807 0.029 RESID 15 (I): H 8.003 8.003 8.406 -0.403 RESID 16 (I): HA 3.860 3.860 4.176 -0.316 RESID 16 (I): H 8.109 8.109 8.317 -0.208 RESID 17 (G): H 8.351 8.351 7.843 0.508 N HA C CA CB H RESID 3 (F): ----- -0.581 ----- ----- ----- 0.559 RESID 4 (F): ----- 0.182 ----- ----- ----- 0.240 RESID 5 (A): ----- -0.199 ----- ----- ----- -0.406 RESID 6 (E): ----- -0.390 ----- ----- ----- 0.415 RESID 7 (D): ----- -0.170 ----- ----- ----- -0.410 RESID 8 (V): ----- 0.244 ----- ----- ----- -0.421 RESID 9 (G): ----- ----- ----- ----- ----- 0.589 RESID 10 (S): ----- -0.459 ----- ----- ----- 0.402 RESID 11 (N): ----- -0.547 ----- ----- ----- -0.797 RESID 12 (K): ----- -0.057 ----- ----- ----- 0.463 RESID 13 (G): ----- ----- ----- ----- ----- 0.327 RESID 14 (A): ----- -0.249 ----- ----- ----- -0.321 RESID 15 (I): ----- 0.029 ----- ----- ----- -0.403 RESID 16 (I): ----- -0.316 ----- ----- ----- -0.208 RESID 17 (G): ----- ----- ----- ----- ----- 0.508 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 18 Average Difference: 0.214 +/- 0.242 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: 16 Average Difference: -0.003 +/- 0.471 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.424 -0.716 RESID 2 (V): H 7.894 7.894 7.633 0.261 RESID 3 (F): HA 4.267 4.267 4.046 0.221 RESID 3 (F): H 8.109 8.109 8.086 0.023 RESID 4 (F): HA 4.240 4.240 3.960 0.280 RESID 4 (F): H 8.026 8.026 8.054 -0.028 RESID 5 (A): HA 3.901 3.901 4.154 -0.253 RESID 5 (A): H 8.023 8.023 8.708 -0.685 RESID 6 (E): HA 3.870 3.870 4.237 -0.367 RESID 6 (E): H 8.138 8.138 7.770 0.368 RESID 7 (D): HA 4.322 4.322 4.435 -0.113 RESID 7 (D): H 8.231 8.231 8.499 -0.268 RESID 8 (V): HA 3.822 3.822 4.579 -0.757 RESID 8 (V): H 7.954 7.954 8.463 -0.509 RESID 9 (G): H 8.341 8.341 8.575 -0.234 RESID 10 (S): HA 4.127 4.127 4.499 -0.372 RESID 10 (S): H 7.940 7.940 7.478 0.462 RESID 11 (N): HA 3.798 3.798 4.307 -0.509 RESID 11 (N): H 7.809 7.809 8.434 -0.625 RESID 12 (K): HA 3.959 3.959 3.950 0.009 RESID 12 (K): H 8.143 8.143 8.750 -0.607 RESID 13 (G): H 8.205 8.205 8.346 -0.141 RESID 14 (A): HA 3.993 3.993 4.374 -0.381 RESID 14 (A): H 7.837 7.837 8.125 -0.288 RESID 15 (I): HA 3.836 3.836 3.737 0.099 RESID 15 (I): H 8.003 8.003 8.540 -0.537 RESID 16 (I): HA 3.860 3.860 4.117 -0.257 RESID 16 (I): H 8.109 8.109 8.252 -0.143 RESID 17 (G): H 8.351 8.351 7.783 0.568 N HA C CA CB H RESID 3 (F): ----- 0.221 ----- ----- ----- 0.023 RESID 4 (F): ----- 0.280 ----- ----- ----- -0.028 RESID 5 (A): ----- -0.253 ----- ----- ----- -0.685 RESID 6 (E): ----- -0.367 ----- ----- ----- 0.368 RESID 7 (D): ----- -0.113 ----- ----- ----- -0.268 RESID 8 (V): ----- -0.757 ----- ----- ----- -0.509 RESID 9 (G): ----- ----- ----- ----- ----- -0.234 RESID 10 (S): ----- -0.372 ----- ----- ----- 0.462 RESID 11 (N): ----- -0.509 ----- ----- ----- -0.625 RESID 12 (K): ----- 0.009 ----- ----- ----- -0.607 RESID 13 (G): ----- ----- ----- ----- ----- -0.141 RESID 14 (A): ----- -0.381 ----- ----- ----- -0.288 RESID 15 (I): ----- 0.099 ----- ----- ----- -0.537 RESID 16 (I): ----- -0.257 ----- ----- ----- -0.143 RESID 17 (G): ----- ----- ----- ----- ----- 0.568 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 18 Average Difference: 0.226 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 16 Average Difference: 0.149 +/- 0.401 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 4.183 -0.475 RESID 2 (V): H 7.894 7.894 8.271 -0.377 RESID 3 (F): HA 4.267 4.267 4.791 -0.524 RESID 3 (F): H 8.109 8.109 7.449 0.660 RESID 4 (F): HA 4.240 4.240 4.223 0.017 RESID 4 (F): H 8.026 8.026 7.920 0.106 RESID 5 (A): HA 3.901 3.901 4.246 -0.345 RESID 5 (A): H 8.023 8.023 8.303 -0.280 RESID 6 (E): HA 3.870 3.870 4.253 -0.383 RESID 6 (E): H 8.138 8.138 8.313 -0.175 RESID 7 (D): HA 4.322 4.322 4.525 -0.203 RESID 7 (D): H 8.231 8.231 8.318 -0.087 RESID 8 (V): HA 3.822 3.822 3.576 0.246 RESID 8 (V): H 7.954 7.954 8.169 -0.215 RESID 9 (G): H 8.341 8.341 8.337 0.004 RESID 10 (S): HA 4.127 4.127 3.822 0.305 RESID 10 (S): H 7.940 7.940 8.210 -0.270 RESID 11 (N): HA 3.798 3.798 4.284 -0.486 RESID 11 (N): H 7.809 7.809 8.790 -0.981 RESID 12 (K): HA 3.959 3.959 4.035 -0.075 RESID 12 (K): H 8.143 8.143 8.474 -0.331 RESID 13 (G): H 8.205 8.205 8.026 0.179 RESID 14 (A): HA 3.993 3.993 4.211 -0.218 RESID 14 (A): H 7.837 7.837 8.092 -0.255 RESID 15 (I): HA 3.836 3.836 3.800 0.036 RESID 15 (I): H 8.003 8.003 8.446 -0.443 RESID 16 (I): HA 3.860 3.860 4.116 -0.256 RESID 16 (I): H 8.109 8.109 8.519 -0.410 RESID 17 (G): H 8.351 8.351 7.989 0.362 N HA C CA CB H RESID 3 (F): ----- -0.524 ----- ----- ----- 0.660 RESID 4 (F): ----- 0.017 ----- ----- ----- 0.106 RESID 5 (A): ----- -0.345 ----- ----- ----- -0.280 RESID 6 (E): ----- -0.383 ----- ----- ----- -0.175 RESID 7 (D): ----- -0.203 ----- ----- ----- -0.087 RESID 8 (V): ----- 0.246 ----- ----- ----- -0.215 RESID 9 (G): ----- ----- ----- ----- ----- 0.004 RESID 10 (S): ----- 0.305 ----- ----- ----- -0.270 RESID 11 (N): ----- -0.486 ----- ----- ----- -0.981 RESID 12 (K): ----- -0.075 ----- ----- ----- -0.331 RESID 13 (G): ----- ----- ----- ----- ----- 0.179 RESID 14 (A): ----- -0.218 ----- ----- ----- -0.255 RESID 15 (I): ----- 0.036 ----- ----- ----- -0.443 RESID 16 (I): ----- -0.256 ----- ----- ----- -0.410 RESID 17 (G): ----- ----- ----- ----- ----- 0.362 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 18 Average Difference: 0.176 +/- 0.234 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: 0.395 ppm Count: 16 Average Difference: 0.157 +/- 0.374 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.708 3.708 3.959 -0.251 RESID 2 (V): H 7.894 7.894 7.641 0.253 RESID 3 (F): HA 4.267 4.267 4.761 -0.494 RESID 3 (F): H 8.109 8.109 7.389 0.720 RESID 4 (F): HA 4.240 4.240 4.343 -0.103 RESID 4 (F): H 8.026 8.026 8.089 -0.063 RESID 5 (A): HA 3.901 3.901 4.119 -0.218 RESID 5 (A): H 8.023 8.023 7.607 0.416 RESID 6 (E): HA 3.870 3.870 4.283 -0.413 RESID 6 (E): H 8.138 8.138 7.653 0.485 RESID 7 (D): HA 4.322 4.322 4.571 -0.249 RESID 7 (D): H 8.231 8.231 8.724 -0.493 RESID 8 (V): HA 3.822 3.822 3.929 -0.107 RESID 8 (V): H 7.954 7.954 8.391 -0.437 RESID 9 (G): H 8.341 8.341 8.009 0.332 RESID 10 (S): HA 4.127 4.127 4.716 -0.589 RESID 10 (S): H 7.940 7.940 7.929 0.011 RESID 11 (N): HA 3.798 3.798 4.216 -0.418 RESID 11 (N): H 7.809 7.809 8.800 -0.991 RESID 12 (K): HA 3.959 3.959 4.050 -0.091 RESID 12 (K): H 8.143 8.143 8.831 -0.688 RESID 13 (G): H 8.205 8.205 8.337 -0.132 RESID 14 (A): HA 3.993 3.993 4.414 -0.421 RESID 14 (A): H 7.837 7.837 8.087 -0.250 RESID 15 (I): HA 3.836 3.836 3.792 0.044 RESID 15 (I): H 8.003 8.003 8.540 -0.537 RESID 16 (I): HA 3.860 3.860 4.176 -0.316 RESID 16 (I): H 8.109 8.109 8.332 -0.223 RESID 17 (G): H 8.351 8.351 7.836 0.515 N HA C CA CB H RESID 3 (F): ----- -0.494 ----- ----- ----- 0.720 RESID 4 (F): ----- -0.103 ----- ----- ----- -0.063 RESID 5 (A): ----- -0.218 ----- ----- ----- 0.416 RESID 6 (E): ----- -0.413 ----- ----- ----- 0.485 RESID 7 (D): ----- -0.249 ----- ----- ----- -0.493 RESID 8 (V): ----- -0.107 ----- ----- ----- -0.437 RESID 9 (G): ----- ----- ----- ----- ----- 0.332 RESID 10 (S): ----- -0.589 ----- ----- ----- 0.011 RESID 11 (N): ----- -0.418 ----- ----- ----- -0.991 RESID 12 (K): ----- -0.091 ----- ----- ----- -0.688 RESID 13 (G): ----- ----- ----- ----- ----- -0.132 RESID 14 (A): ----- -0.421 ----- ----- ----- -0.250 RESID 15 (I): ----- 0.044 ----- ----- ----- -0.537 RESID 16 (I): ----- -0.316 ----- ----- ----- -0.223 RESID 17 (G): ----- ----- ----- ----- ----- 0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 18 Average Difference: 0.238 +/- 0.169 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: 0.480 ppm Count: 16 Average Difference: 0.068 +/- 0.490 ppm