For BMRB entry 18014: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.546 -0.298 RESID 2 (Q): H 8.473 8.473 8.206 0.267 RESID 3 (R): HA 4.220 4.220 3.921 0.299 RESID 3 (R): H 8.504 8.504 8.083 0.421 RESID 4 (H): HA 4.700 4.700 4.881 -0.181 RESID 4 (H): H 8.674 8.674 8.174 0.500 RESID 5 (S): HA 4.411 4.411 4.400 0.011 RESID 5 (S): H 8.495 8.495 8.440 0.055 RESID 6 (I): HA 4.165 4.165 3.994 0.171 RESID 6 (I): H 8.424 8.424 8.199 0.225 RESID 7 (V): HA 4.015 4.015 4.212 -0.197 RESID 7 (V): H 8.366 8.366 8.371 -0.005 RESID 8 (Q): HA 4.545 4.545 4.678 -0.133 RESID 8 (Q): H 8.653 8.653 8.628 0.025 RESID 9 (P): HA 4.657 4.657 4.654 0.003 RESID 10 (P): HA 4.354 4.354 4.562 -0.208 RESID 11 (A): HA 4.521 4.521 4.616 -0.095 RESID 11 (A): H 8.466 8.466 8.399 0.067 RESID 12 (P): HA 4.667 4.667 4.790 -0.123 RESID 13 (P): HA 4.657 4.657 4.522 0.135 RESID 14 (P): HA 4.339 4.339 4.525 -0.186 RESID 15 (N): HA 4.538 4.538 4.652 -0.114 RESID 15 (N): H 8.482 8.482 8.525 -0.043 RESID 16 (A): HA 4.181 4.181 4.128 0.053 RESID 16 (A): H 8.281 8.281 8.046 0.235 RESID 17 (F): HA 4.527 4.527 4.337 0.190 RESID 17 (F): H 8.266 8.266 6.769 1.497 RESID 18 (V): HA 3.950 3.950 3.761 0.189 RESID 18 (V): H 7.923 7.923 8.399 -0.476 RESID 19 (E): HA 4.280 4.280 3.927 0.353 RESID 19 (E): H 8.433 8.433 8.848 -0.415 N HA C CA CB H RESID 3 (R): ----- 0.299 ----- ----- ----- 0.421 RESID 4 (H): ----- -0.181 ----- ----- ----- 0.500 RESID 5 (S): ----- 0.011 ----- ----- ----- 0.055 RESID 6 (I): ----- 0.171 ----- ----- ----- 0.225 RESID 7 (V): ----- -0.197 ----- ----- ----- -0.005 RESID 8 (Q): ----- -0.133 ----- ----- ----- 0.025 RESID 9 (P): ----- 0.003 ----- ----- ----- ----- RESID 10 (P): ----- -0.208 ----- ----- ----- ----- RESID 11 (A): ----- -0.095 ----- ----- ----- 0.067 RESID 12 (P): ----- -0.123 ----- ----- ----- ----- RESID 13 (P): ----- 0.135 ----- ----- ----- ----- RESID 14 (P): ----- -0.186 ----- ----- ----- ----- RESID 15 (N): ----- -0.114 ----- ----- ----- -0.043 RESID 16 (A): ----- 0.053 ----- ----- ----- 0.235 RESID 17 (F): ----- 0.190 ----- ----- ----- 1.497 RESID 18 (V): ----- 0.189 ----- ----- ----- -0.476 RESID 19 (E): ----- 0.353 ----- ----- ----- -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 18 Average Difference: 0.007 +/- 0.192 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: 0.500 ppm Count: 13 Average Difference: -0.181 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.391 -0.143 RESID 2 (Q): H 8.473 8.473 8.301 0.172 RESID 3 (R): HA 4.220 4.220 4.453 -0.233 RESID 3 (R): H 8.504 8.504 7.988 0.516 RESID 4 (H): HA 4.700 4.700 4.763 -0.063 RESID 4 (H): H 8.674 8.674 8.638 0.036 RESID 5 (S): HA 4.411 4.411 4.442 -0.031 RESID 5 (S): H 8.495 8.495 8.174 0.321 RESID 6 (I): HA 4.165 4.165 3.724 0.441 RESID 6 (I): H 8.424 8.424 8.091 0.333 RESID 7 (V): HA 4.015 4.015 3.789 0.226 RESID 7 (V): H 8.366 8.366 7.801 0.565 RESID 8 (Q): HA 4.545 4.545 4.800 -0.255 RESID 8 (Q): H 8.653 8.653 8.387 0.266 RESID 9 (P): HA 4.657 4.657 4.668 -0.011 RESID 10 (P): HA 4.354 4.354 4.569 -0.215 RESID 11 (A): HA 4.521 4.521 4.621 -0.100 RESID 11 (A): H 8.466 8.466 8.405 0.061 RESID 12 (P): HA 4.667 4.667 4.797 -0.130 RESID 13 (P): HA 4.657 4.657 4.520 0.137 RESID 14 (P): HA 4.339 4.339 4.512 -0.173 RESID 15 (N): HA 4.538 4.538 4.394 0.144 RESID 15 (N): H 8.482 8.482 8.519 -0.037 RESID 16 (A): HA 4.181 4.181 4.337 -0.156 RESID 16 (A): H 8.281 8.281 8.319 -0.038 RESID 17 (F): HA 4.527 4.527 4.426 0.101 RESID 17 (F): H 8.266 8.266 6.761 1.505 RESID 18 (V): HA 3.950 3.950 4.332 -0.382 RESID 18 (V): H 7.923 7.923 8.273 -0.350 RESID 19 (E): HA 4.280 4.280 4.801 -0.521 RESID 19 (E): H 8.433 8.433 8.442 -0.009 N HA C CA CB H RESID 3 (R): ----- -0.233 ----- ----- ----- 0.516 RESID 4 (H): ----- -0.063 ----- ----- ----- 0.036 RESID 5 (S): ----- -0.031 ----- ----- ----- 0.321 RESID 6 (I): ----- 0.441 ----- ----- ----- 0.333 RESID 7 (V): ----- 0.226 ----- ----- ----- 0.565 RESID 8 (Q): ----- -0.255 ----- ----- ----- 0.266 RESID 9 (P): ----- -0.011 ----- ----- ----- ----- RESID 10 (P): ----- -0.215 ----- ----- ----- ----- RESID 11 (A): ----- -0.100 ----- ----- ----- 0.061 RESID 12 (P): ----- -0.130 ----- ----- ----- ----- RESID 13 (P): ----- 0.137 ----- ----- ----- ----- RESID 14 (P): ----- -0.173 ----- ----- ----- ----- RESID 15 (N): ----- 0.144 ----- ----- ----- -0.037 RESID 16 (A): ----- -0.156 ----- ----- ----- -0.038 RESID 17 (F): ----- 0.101 ----- ----- ----- 1.505 RESID 18 (V): ----- -0.382 ----- ----- ----- -0.350 RESID 19 (E): ----- -0.521 ----- ----- ----- -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 18 Average Difference: 0.076 +/- 0.228 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: 0.503 ppm Count: 13 Average Difference: -0.257 +/- 0.451 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.477 -0.229 RESID 2 (Q): H 8.473 8.473 8.522 -0.049 RESID 3 (R): HA 4.220 4.220 3.863 0.357 RESID 3 (R): H 8.504 8.504 8.022 0.482 RESID 4 (H): HA 4.700 4.700 4.710 -0.010 RESID 4 (H): H 8.674 8.674 8.128 0.546 RESID 5 (S): HA 4.411 4.411 4.435 -0.024 RESID 5 (S): H 8.495 8.495 8.477 0.018 RESID 6 (I): HA 4.165 4.165 4.021 0.144 RESID 6 (I): H 8.424 8.424 8.305 0.119 RESID 7 (V): HA 4.015 4.015 4.179 -0.164 RESID 7 (V): H 8.366 8.366 8.579 -0.213 RESID 8 (Q): HA 4.545 4.545 4.680 -0.135 RESID 8 (Q): H 8.653 8.653 8.105 0.548 RESID 9 (P): HA 4.657 4.657 4.660 -0.003 RESID 10 (P): HA 4.354 4.354 4.569 -0.215 RESID 11 (A): HA 4.521 4.521 4.621 -0.100 RESID 11 (A): H 8.466 8.466 8.406 0.060 RESID 12 (P): HA 4.667 4.667 4.811 -0.144 RESID 13 (P): HA 4.657 4.657 4.551 0.106 RESID 14 (P): HA 4.339 4.339 4.559 -0.220 RESID 15 (N): HA 4.538 4.538 4.644 -0.106 RESID 15 (N): H 8.482 8.482 8.569 -0.087 RESID 16 (A): HA 4.181 4.181 4.309 -0.128 RESID 16 (A): H 8.281 8.281 8.670 -0.389 RESID 17 (F): HA 4.527 4.527 4.744 -0.217 RESID 17 (F): H 8.266 8.266 7.891 0.375 RESID 18 (V): HA 3.950 3.950 4.436 -0.486 RESID 18 (V): H 7.923 7.923 8.474 -0.551 RESID 19 (E): HA 4.280 4.280 4.153 0.127 RESID 19 (E): H 8.433 8.433 8.683 -0.250 N HA C CA CB H RESID 3 (R): ----- 0.357 ----- ----- ----- 0.482 RESID 4 (H): ----- -0.010 ----- ----- ----- 0.546 RESID 5 (S): ----- -0.024 ----- ----- ----- 0.018 RESID 6 (I): ----- 0.144 ----- ----- ----- 0.119 RESID 7 (V): ----- -0.164 ----- ----- ----- -0.213 RESID 8 (Q): ----- -0.135 ----- ----- ----- 0.548 RESID 9 (P): ----- -0.003 ----- ----- ----- ----- RESID 10 (P): ----- -0.215 ----- ----- ----- ----- RESID 11 (A): ----- -0.100 ----- ----- ----- 0.060 RESID 12 (P): ----- -0.144 ----- ----- ----- ----- RESID 13 (P): ----- 0.106 ----- ----- ----- ----- RESID 14 (P): ----- -0.220 ----- ----- ----- ----- RESID 15 (N): ----- -0.106 ----- ----- ----- -0.087 RESID 16 (A): ----- -0.128 ----- ----- ----- -0.389 RESID 17 (F): ----- -0.217 ----- ----- ----- 0.375 RESID 18 (V): ----- -0.486 ----- ----- ----- -0.551 RESID 19 (E): ----- 0.127 ----- ----- ----- -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 18 Average Difference: 0.080 +/- 0.187 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: 0.347 ppm Count: 13 Average Difference: -0.047 +/- 0.357 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.433 -0.185 RESID 2 (Q): H 8.473 8.473 8.054 0.419 RESID 3 (R): HA 4.220 4.220 3.906 0.314 RESID 3 (R): H 8.504 8.504 8.377 0.127 RESID 4 (H): HA 4.700 4.700 4.182 0.518 RESID 4 (H): H 8.674 8.674 7.583 1.091 RESID 5 (S): HA 4.411 4.411 4.522 -0.111 RESID 5 (S): H 8.495 8.495 8.497 -0.002 RESID 6 (I): HA 4.165 4.165 3.767 0.398 RESID 6 (I): H 8.424 8.424 7.953 0.471 RESID 7 (V): HA 4.015 4.015 3.850 0.165 RESID 7 (V): H 8.366 8.366 7.820 0.546 RESID 8 (Q): HA 4.545 4.545 4.813 -0.268 RESID 8 (Q): H 8.653 8.653 8.424 0.229 RESID 9 (P): HA 4.657 4.657 4.683 -0.026 RESID 10 (P): HA 4.354 4.354 4.576 -0.222 RESID 11 (A): HA 4.521 4.521 4.628 -0.107 RESID 11 (A): H 8.466 8.466 8.408 0.058 RESID 12 (P): HA 4.667 4.667 4.796 -0.129 RESID 13 (P): HA 4.657 4.657 4.545 0.112 RESID 14 (P): HA 4.339 4.339 4.499 -0.160 RESID 15 (N): HA 4.538 4.538 4.554 -0.016 RESID 15 (N): H 8.482 8.482 8.776 -0.294 RESID 16 (A): HA 4.181 4.181 4.526 -0.345 RESID 16 (A): H 8.281 8.281 8.747 -0.466 RESID 17 (F): HA 4.527 4.527 4.737 -0.210 RESID 17 (F): H 8.266 8.266 8.308 -0.042 RESID 18 (V): HA 3.950 3.950 4.372 -0.422 RESID 18 (V): H 7.923 7.923 8.398 -0.475 RESID 19 (E): HA 4.280 4.280 4.484 -0.204 RESID 19 (E): H 8.433 8.433 8.581 -0.148 N HA C CA CB H RESID 3 (R): ----- 0.314 ----- ----- ----- 0.127 RESID 4 (H): ----- 0.518 ----- ----- ----- 1.091 RESID 5 (S): ----- -0.111 ----- ----- ----- -0.002 RESID 6 (I): ----- 0.398 ----- ----- ----- 0.471 RESID 7 (V): ----- 0.165 ----- ----- ----- 0.546 RESID 8 (Q): ----- -0.268 ----- ----- ----- 0.229 RESID 9 (P): ----- -0.026 ----- ----- ----- ----- RESID 10 (P): ----- -0.222 ----- ----- ----- ----- RESID 11 (A): ----- -0.107 ----- ----- ----- 0.058 RESID 12 (P): ----- -0.129 ----- ----- ----- ----- RESID 13 (P): ----- 0.112 ----- ----- ----- ----- RESID 14 (P): ----- -0.160 ----- ----- ----- ----- RESID 15 (N): ----- -0.016 ----- ----- ----- -0.294 RESID 16 (A): ----- -0.345 ----- ----- ----- -0.466 RESID 17 (F): ----- -0.210 ----- ----- ----- -0.042 RESID 18 (V): ----- -0.422 ----- ----- ----- -0.475 RESID 19 (E): ----- -0.204 ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 18 Average Difference: 0.050 +/- 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: 0.440 ppm Count: 13 Average Difference: -0.117 +/- 0.441 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.679 -0.431 RESID 2 (Q): H 8.473 8.473 8.435 0.038 RESID 3 (R): HA 4.220 4.220 4.273 -0.053 RESID 3 (R): H 8.504 8.504 8.493 0.011 RESID 4 (H): HA 4.700 4.700 4.300 0.400 RESID 4 (H): H 8.674 8.674 8.713 -0.039 RESID 5 (S): HA 4.411 4.411 4.531 -0.120 RESID 5 (S): H 8.495 8.495 8.272 0.223 RESID 6 (I): HA 4.165 4.165 3.883 0.282 RESID 6 (I): H 8.424 8.424 8.162 0.262 RESID 7 (V): HA 4.015 4.015 4.385 -0.370 RESID 7 (V): H 8.366 8.366 8.386 -0.020 RESID 8 (Q): HA 4.545 4.545 4.745 -0.200 RESID 8 (Q): H 8.653 8.653 8.200 0.453 RESID 9 (P): HA 4.657 4.657 4.700 -0.043 RESID 10 (P): HA 4.354 4.354 4.567 -0.213 RESID 11 (A): HA 4.521 4.521 4.622 -0.101 RESID 11 (A): H 8.466 8.466 8.403 0.063 RESID 12 (P): HA 4.667 4.667 4.789 -0.122 RESID 13 (P): HA 4.657 4.657 4.518 0.139 RESID 14 (P): HA 4.339 4.339 4.431 -0.092 RESID 15 (N): HA 4.538 4.538 4.431 0.107 RESID 15 (N): H 8.482 8.482 8.529 -0.047 RESID 16 (A): HA 4.181 4.181 4.176 0.005 RESID 16 (A): H 8.281 8.281 8.299 -0.018 RESID 17 (F): HA 4.527 4.527 4.096 0.431 RESID 17 (F): H 8.266 8.266 7.132 1.134 RESID 18 (V): HA 3.950 3.950 3.802 0.148 RESID 18 (V): H 7.923 7.923 8.373 -0.450 RESID 19 (E): HA 4.280 4.280 4.365 -0.085 RESID 19 (E): H 8.433 8.433 8.583 -0.150 N HA C CA CB H RESID 3 (R): ----- -0.053 ----- ----- ----- 0.011 RESID 4 (H): ----- 0.400 ----- ----- ----- -0.039 RESID 5 (S): ----- -0.120 ----- ----- ----- 0.223 RESID 6 (I): ----- 0.282 ----- ----- ----- 0.262 RESID 7 (V): ----- -0.370 ----- ----- ----- -0.020 RESID 8 (Q): ----- -0.200 ----- ----- ----- 0.453 RESID 9 (P): ----- -0.043 ----- ----- ----- ----- RESID 10 (P): ----- -0.213 ----- ----- ----- ----- RESID 11 (A): ----- -0.101 ----- ----- ----- 0.063 RESID 12 (P): ----- -0.122 ----- ----- ----- ----- RESID 13 (P): ----- 0.139 ----- ----- ----- ----- RESID 14 (P): ----- -0.092 ----- ----- ----- ----- RESID 15 (N): ----- 0.107 ----- ----- ----- -0.047 RESID 16 (A): ----- 0.005 ----- ----- ----- -0.018 RESID 17 (F): ----- 0.431 ----- ----- ----- 1.134 RESID 18 (V): ----- 0.148 ----- ----- ----- -0.450 RESID 19 (E): ----- -0.085 ----- ----- ----- -0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 18 Average Difference: 0.018 +/- 0.235 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: 0.377 ppm Count: 13 Average Difference: -0.112 +/- 0.374 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.628 -0.380 RESID 2 (Q): H 8.473 8.473 7.858 0.615 RESID 3 (R): HA 4.220 4.220 3.970 0.250 RESID 3 (R): H 8.504 8.504 8.493 0.011 RESID 4 (H): HA 4.700 4.700 4.782 -0.082 RESID 4 (H): H 8.674 8.674 8.485 0.189 RESID 5 (S): HA 4.411 4.411 4.647 -0.236 RESID 5 (S): H 8.495 8.495 8.596 -0.101 RESID 6 (I): HA 4.165 4.165 3.823 0.342 RESID 6 (I): H 8.424 8.424 8.809 -0.385 RESID 7 (V): HA 4.015 4.015 4.201 -0.186 RESID 7 (V): H 8.366 8.366 7.747 0.619 RESID 8 (Q): HA 4.545 4.545 4.679 -0.134 RESID 8 (Q): H 8.653 8.653 7.805 0.848 RESID 9 (P): HA 4.657 4.657 4.627 0.030 RESID 10 (P): HA 4.354 4.354 4.571 -0.217 RESID 11 (A): HA 4.521 4.521 4.624 -0.103 RESID 11 (A): H 8.466 8.466 8.411 0.055 RESID 12 (P): HA 4.667 4.667 4.800 -0.133 RESID 13 (P): HA 4.657 4.657 4.558 0.099 RESID 14 (P): HA 4.339 4.339 4.564 -0.225 RESID 15 (N): HA 4.538 4.538 4.681 -0.143 RESID 15 (N): H 8.482 8.482 8.332 0.150 RESID 16 (A): HA 4.181 4.181 4.523 -0.342 RESID 16 (A): H 8.281 8.281 8.652 -0.371 RESID 17 (F): HA 4.527 4.527 4.572 -0.045 RESID 17 (F): H 8.266 8.266 8.267 -0.001 RESID 18 (V): HA 3.950 3.950 4.334 -0.384 RESID 18 (V): H 7.923 7.923 7.766 0.157 RESID 19 (E): HA 4.280 4.280 4.639 -0.359 RESID 19 (E): H 8.433 8.433 8.260 0.173 N HA C CA CB H RESID 3 (R): ----- 0.250 ----- ----- ----- 0.011 RESID 4 (H): ----- -0.082 ----- ----- ----- 0.189 RESID 5 (S): ----- -0.236 ----- ----- ----- -0.101 RESID 6 (I): ----- 0.342 ----- ----- ----- -0.385 RESID 7 (V): ----- -0.186 ----- ----- ----- 0.619 RESID 8 (Q): ----- -0.134 ----- ----- ----- 0.848 RESID 9 (P): ----- 0.030 ----- ----- ----- ----- RESID 10 (P): ----- -0.217 ----- ----- ----- ----- RESID 11 (A): ----- -0.103 ----- ----- ----- 0.055 RESID 12 (P): ----- -0.133 ----- ----- ----- ----- RESID 13 (P): ----- 0.099 ----- ----- ----- ----- RESID 14 (P): ----- -0.225 ----- ----- ----- ----- RESID 15 (N): ----- -0.143 ----- ----- ----- 0.150 RESID 16 (A): ----- -0.342 ----- ----- ----- -0.371 RESID 17 (F): ----- -0.045 ----- ----- ----- -0.001 RESID 18 (V): ----- -0.384 ----- ----- ----- 0.157 RESID 19 (E): ----- -0.359 ----- ----- ----- 0.173 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 18 Average Difference: 0.125 +/- 0.205 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: 0.382 ppm Count: 13 Average Difference: -0.151 +/- 0.365 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.561 -0.313 RESID 2 (Q): H 8.473 8.473 8.043 0.430 RESID 3 (R): HA 4.220 4.220 3.978 0.242 RESID 3 (R): H 8.504 8.504 8.380 0.124 RESID 4 (H): HA 4.700 4.700 4.393 0.307 RESID 4 (H): H 8.674 8.674 8.427 0.247 RESID 5 (S): HA 4.411 4.411 4.234 0.177 RESID 5 (S): H 8.495 8.495 8.580 -0.085 RESID 6 (I): HA 4.165 4.165 3.465 0.700 RESID 6 (I): H 8.424 8.424 7.563 0.861 RESID 7 (V): HA 4.015 4.015 3.908 0.107 RESID 7 (V): H 8.366 8.366 7.745 0.621 RESID 8 (Q): HA 4.545 4.545 4.619 -0.074 RESID 8 (Q): H 8.653 8.653 8.607 0.046 RESID 9 (P): HA 4.657 4.657 4.612 0.045 RESID 10 (P): HA 4.354 4.354 4.574 -0.220 RESID 11 (A): HA 4.521 4.521 4.625 -0.104 RESID 11 (A): H 8.466 8.466 8.407 0.059 RESID 12 (P): HA 4.667 4.667 4.795 -0.128 RESID 13 (P): HA 4.657 4.657 4.523 0.134 RESID 14 (P): HA 4.339 4.339 4.471 -0.132 RESID 15 (N): HA 4.538 4.538 4.414 0.124 RESID 15 (N): H 8.482 8.482 8.150 0.332 RESID 16 (A): HA 4.181 4.181 4.452 -0.271 RESID 16 (A): H 8.281 8.281 8.320 -0.039 RESID 17 (F): HA 4.527 4.527 4.110 0.417 RESID 17 (F): H 8.266 8.266 7.507 0.759 RESID 18 (V): HA 3.950 3.950 3.620 0.330 RESID 18 (V): H 7.923 7.923 8.635 -0.712 RESID 19 (E): HA 4.280 4.280 3.955 0.325 RESID 19 (E): H 8.433 8.433 8.705 -0.272 N HA C CA CB H RESID 3 (R): ----- 0.242 ----- ----- ----- 0.124 RESID 4 (H): ----- 0.307 ----- ----- ----- 0.247 RESID 5 (S): ----- 0.177 ----- ----- ----- -0.085 RESID 6 (I): ----- 0.700 ----- ----- ----- 0.861 RESID 7 (V): ----- 0.107 ----- ----- ----- 0.621 RESID 8 (Q): ----- -0.074 ----- ----- ----- 0.046 RESID 9 (P): ----- 0.045 ----- ----- ----- ----- RESID 10 (P): ----- -0.220 ----- ----- ----- ----- RESID 11 (A): ----- -0.104 ----- ----- ----- 0.059 RESID 12 (P): ----- -0.128 ----- ----- ----- ----- RESID 13 (P): ----- 0.134 ----- ----- ----- ----- RESID 14 (P): ----- -0.132 ----- ----- ----- ----- RESID 15 (N): ----- 0.124 ----- ----- ----- 0.332 RESID 16 (A): ----- -0.271 ----- ----- ----- -0.039 RESID 17 (F): ----- 0.417 ----- ----- ----- 0.759 RESID 18 (V): ----- 0.330 ----- ----- ----- -0.712 RESID 19 (E): ----- 0.325 ----- ----- ----- -0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 18 Average Difference: -0.092 +/- 0.269 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: 13 Average Difference: -0.182 +/- 0.432 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.507 -0.259 RESID 2 (Q): H 8.473 8.473 8.789 -0.316 RESID 3 (R): HA 4.220 4.220 3.992 0.228 RESID 3 (R): H 8.504 8.504 8.208 0.296 RESID 4 (H): HA 4.700 4.700 4.786 -0.086 RESID 4 (H): H 8.674 8.674 7.801 0.873 RESID 5 (S): HA 4.411 4.411 4.632 -0.221 RESID 5 (S): H 8.495 8.495 8.222 0.273 RESID 6 (I): HA 4.165 4.165 3.786 0.379 RESID 6 (I): H 8.424 8.424 8.324 0.100 RESID 7 (V): HA 4.015 4.015 3.903 0.112 RESID 7 (V): H 8.366 8.366 7.909 0.457 RESID 8 (Q): HA 4.545 4.545 4.700 -0.155 RESID 8 (Q): H 8.653 8.653 8.462 0.191 RESID 9 (P): HA 4.657 4.657 4.654 0.003 RESID 10 (P): HA 4.354 4.354 4.571 -0.217 RESID 11 (A): HA 4.521 4.521 4.629 -0.108 RESID 11 (A): H 8.466 8.466 8.407 0.059 RESID 12 (P): HA 4.667 4.667 4.795 -0.128 RESID 13 (P): HA 4.657 4.657 4.543 0.114 RESID 14 (P): HA 4.339 4.339 4.498 -0.159 RESID 15 (N): HA 4.538 4.538 4.618 -0.080 RESID 15 (N): H 8.482 8.482 8.594 -0.112 RESID 16 (A): HA 4.181 4.181 4.466 -0.285 RESID 16 (A): H 8.281 8.281 8.619 -0.338 RESID 17 (F): HA 4.527 4.527 4.549 -0.022 RESID 17 (F): H 8.266 8.266 8.025 0.241 RESID 18 (V): HA 3.950 3.950 4.433 -0.483 RESID 18 (V): H 7.923 7.923 7.799 0.124 RESID 19 (E): HA 4.280 4.280 4.310 -0.030 RESID 19 (E): H 8.433 8.433 8.980 -0.547 N HA C CA CB H RESID 3 (R): ----- 0.228 ----- ----- ----- 0.296 RESID 4 (H): ----- -0.086 ----- ----- ----- 0.873 RESID 5 (S): ----- -0.221 ----- ----- ----- 0.273 RESID 6 (I): ----- 0.379 ----- ----- ----- 0.100 RESID 7 (V): ----- 0.112 ----- ----- ----- 0.457 RESID 8 (Q): ----- -0.155 ----- ----- ----- 0.191 RESID 9 (P): ----- 0.003 ----- ----- ----- ----- RESID 10 (P): ----- -0.217 ----- ----- ----- ----- RESID 11 (A): ----- -0.108 ----- ----- ----- 0.059 RESID 12 (P): ----- -0.128 ----- ----- ----- ----- RESID 13 (P): ----- 0.114 ----- ----- ----- ----- RESID 14 (P): ----- -0.159 ----- ----- ----- ----- RESID 15 (N): ----- -0.080 ----- ----- ----- -0.112 RESID 16 (A): ----- -0.285 ----- ----- ----- -0.338 RESID 17 (F): ----- -0.022 ----- ----- ----- 0.241 RESID 18 (V): ----- -0.483 ----- ----- ----- 0.124 RESID 19 (E): ----- -0.030 ----- ----- ----- -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: 0.078 +/- 0.200 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: 0.370 ppm Count: 13 Average Difference: -0.100 +/- 0.371 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.533 -0.285 RESID 2 (Q): H 8.473 8.473 8.040 0.433 RESID 3 (R): HA 4.220 4.220 4.105 0.115 RESID 3 (R): H 8.504 8.504 8.840 -0.336 RESID 4 (H): HA 4.700 4.700 4.733 -0.033 RESID 4 (H): H 8.674 8.674 8.073 0.601 RESID 5 (S): HA 4.411 4.411 4.545 -0.134 RESID 5 (S): H 8.495 8.495 7.993 0.502 RESID 6 (I): HA 4.165 4.165 3.856 0.309 RESID 6 (I): H 8.424 8.424 8.319 0.105 RESID 7 (V): HA 4.015 4.015 4.294 -0.279 RESID 7 (V): H 8.366 8.366 8.487 -0.121 RESID 8 (Q): HA 4.545 4.545 4.643 -0.098 RESID 8 (Q): H 8.653 8.653 7.759 0.894 RESID 9 (P): HA 4.657 4.657 4.641 0.016 RESID 10 (P): HA 4.354 4.354 4.534 -0.180 RESID 11 (A): HA 4.521 4.521 4.623 -0.102 RESID 11 (A): H 8.466 8.466 8.403 0.063 RESID 12 (P): HA 4.667 4.667 4.797 -0.130 RESID 13 (P): HA 4.657 4.657 4.531 0.126 RESID 14 (P): HA 4.339 4.339 4.523 -0.184 RESID 15 (N): HA 4.538 4.538 4.450 0.088 RESID 15 (N): H 8.482 8.482 8.478 0.004 RESID 16 (A): HA 4.181 4.181 3.830 0.351 RESID 16 (A): H 8.281 8.281 8.418 -0.137 RESID 17 (F): HA 4.527 4.527 4.104 0.423 RESID 17 (F): H 8.266 8.266 7.313 0.953 RESID 18 (V): HA 3.950 3.950 3.785 0.165 RESID 18 (V): H 7.923 7.923 8.366 -0.443 RESID 19 (E): HA 4.280 4.280 4.168 0.112 RESID 19 (E): H 8.433 8.433 8.326 0.107 N HA C CA CB H RESID 3 (R): ----- 0.115 ----- ----- ----- -0.336 RESID 4 (H): ----- -0.033 ----- ----- ----- 0.601 RESID 5 (S): ----- -0.134 ----- ----- ----- 0.502 RESID 6 (I): ----- 0.309 ----- ----- ----- 0.105 RESID 7 (V): ----- -0.279 ----- ----- ----- -0.121 RESID 8 (Q): ----- -0.098 ----- ----- ----- 0.894 RESID 9 (P): ----- 0.016 ----- ----- ----- ----- RESID 10 (P): ----- -0.180 ----- ----- ----- ----- RESID 11 (A): ----- -0.102 ----- ----- ----- 0.063 RESID 12 (P): ----- -0.130 ----- ----- ----- ----- RESID 13 (P): ----- 0.126 ----- ----- ----- ----- RESID 14 (P): ----- -0.184 ----- ----- ----- ----- RESID 15 (N): ----- 0.088 ----- ----- ----- 0.004 RESID 16 (A): ----- 0.351 ----- ----- ----- -0.137 RESID 17 (F): ----- 0.423 ----- ----- ----- 0.953 RESID 18 (V): ----- 0.165 ----- ----- ----- -0.443 RESID 19 (E): ----- 0.112 ----- ----- ----- 0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 18 Average Difference: -0.016 +/- 0.210 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: 13 Average Difference: -0.202 +/- 0.442 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.248 4.248 4.401 -0.153 RESID 2 (Q): H 8.473 8.473 8.492 -0.019 RESID 3 (R): HA 4.220 4.220 4.127 0.093 RESID 3 (R): H 8.504 8.504 8.070 0.434 RESID 4 (H): HA 4.700 4.700 4.343 0.357 RESID 4 (H): H 8.674 8.674 8.481 0.193 RESID 5 (S): HA 4.411 4.411 4.324 0.087 RESID 5 (S): H 8.495 8.495 8.250 0.245 RESID 6 (I): HA 4.165 4.165 3.639 0.526 RESID 6 (I): H 8.424 8.424 7.174 1.250 RESID 7 (V): HA 4.015 4.015 4.123 -0.108 RESID 7 (V): H 8.366 8.366 8.549 -0.183 RESID 8 (Q): HA 4.545 4.545 4.664 -0.119 RESID 8 (Q): H 8.653 8.653 8.165 0.488 RESID 9 (P): HA 4.657 4.657 4.662 -0.005 RESID 10 (P): HA 4.354 4.354 4.539 -0.185 RESID 11 (A): HA 4.521 4.521 4.626 -0.105 RESID 11 (A): H 8.466 8.466 8.405 0.061 RESID 12 (P): HA 4.667 4.667 4.792 -0.125 RESID 13 (P): HA 4.657 4.657 4.528 0.129 RESID 14 (P): HA 4.339 4.339 4.474 -0.135 RESID 15 (N): HA 4.538 4.538 4.474 0.064 RESID 15 (N): H 8.482 8.482 8.194 0.288 RESID 16 (A): HA 4.181 4.181 4.429 -0.248 RESID 16 (A): H 8.281 8.281 8.468 -0.187 RESID 17 (F): HA 4.527 4.527 4.113 0.414 RESID 17 (F): H 8.266 8.266 7.455 0.811 RESID 18 (V): HA 3.950 3.950 3.745 0.205 RESID 18 (V): H 7.923 7.923 8.306 -0.383 RESID 19 (E): HA 4.280 4.280 4.158 0.122 RESID 19 (E): H 8.433 8.433 8.163 0.270 N HA C CA CB H RESID 3 (R): ----- 0.093 ----- ----- ----- 0.434 RESID 4 (H): ----- 0.357 ----- ----- ----- 0.193 RESID 5 (S): ----- 0.087 ----- ----- ----- 0.245 RESID 6 (I): ----- 0.526 ----- ----- ----- 1.250 RESID 7 (V): ----- -0.108 ----- ----- ----- -0.183 RESID 8 (Q): ----- -0.119 ----- ----- ----- 0.488 RESID 9 (P): ----- -0.005 ----- ----- ----- ----- RESID 10 (P): ----- -0.185 ----- ----- ----- ----- RESID 11 (A): ----- -0.105 ----- ----- ----- 0.061 RESID 12 (P): ----- -0.125 ----- ----- ----- ----- RESID 13 (P): ----- 0.129 ----- ----- ----- ----- RESID 14 (P): ----- -0.135 ----- ----- ----- ----- RESID 15 (N): ----- 0.064 ----- ----- ----- 0.288 RESID 16 (A): ----- -0.248 ----- ----- ----- -0.187 RESID 17 (F): ----- 0.414 ----- ----- ----- 0.811 RESID 18 (V): ----- 0.205 ----- ----- ----- -0.383 RESID 19 (E): ----- 0.122 ----- ----- ----- 0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 18 Average Difference: -0.045 +/- 0.220 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: 13 Average Difference: -0.251 +/- 0.438 ppm