For BMRB entry 19334: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.237 0.434 RESID 2 (L): H 8.543 8.543 8.250 0.293 RESID 4 (L): HA 4.323 4.323 4.427 -0.104 RESID 4 (L): H 8.333 8.333 7.466 0.867 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.516 0.553 RESID 6 (G): H 8.459 8.459 8.054 0.405 RESID 7 (R): HA 4.348 4.348 4.483 -0.135 RESID 7 (R): H 8.109 8.109 7.522 0.587 RESID 8 (V): HA 4.084 4.084 3.684 0.400 RESID 8 (V): H 8.255 8.255 8.434 -0.179 RESID 9 (L): HA 4.401 4.401 4.001 0.400 RESID 9 (L): H 8.452 8.452 8.278 0.174 RESID 10 (S): HA 4.420 4.420 4.489 -0.069 RESID 10 (S): H 8.205 8.205 8.043 0.162 RESID 11 (G): H 8.409 8.409 8.379 0.030 RESID 12 (I): HA 4.149 4.149 4.026 0.123 RESID 12 (I): H 7.998 7.998 7.694 0.304 N HA C CA CB H RESID 4 (L): ----- -0.104 ----- ----- ----- 0.867 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.553 RESID 6 (G): ----- ----- ----- ----- ----- 0.405 RESID 7 (R): ----- -0.135 ----- ----- ----- 0.587 RESID 8 (V): ----- 0.400 ----- ----- ----- -0.179 RESID 9 (L): ----- 0.400 ----- ----- ----- 0.174 RESID 10 (S): ----- -0.069 ----- ----- ----- 0.162 RESID 11 (G): ----- ----- ----- ----- ----- 0.030 RESID 12 (I): ----- 0.123 ----- ----- ----- 0.304 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 12 Average Difference: -0.137 +/- 0.194 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: 0.428 ppm Count: 10 Average Difference: -0.320 +/- 0.300 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.274 0.397 RESID 2 (L): H 8.543 8.543 8.190 0.353 RESID 4 (L): HA 4.323 4.323 4.347 -0.024 RESID 4 (L): H 8.333 8.333 7.592 0.741 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.514 0.555 RESID 6 (G): H 8.459 8.459 8.075 0.384 RESID 7 (R): HA 4.348 4.348 4.484 -0.136 RESID 7 (R): H 8.109 8.109 7.530 0.579 RESID 8 (V): HA 4.084 4.084 3.708 0.376 RESID 8 (V): H 8.255 8.255 8.399 -0.144 RESID 9 (L): HA 4.401 4.401 4.020 0.381 RESID 9 (L): H 8.452 8.452 8.221 0.231 RESID 10 (S): HA 4.420 4.420 4.510 -0.090 RESID 10 (S): H 8.205 8.205 8.142 0.063 RESID 11 (G): H 8.409 8.409 8.374 0.035 RESID 12 (I): HA 4.149 4.149 4.058 0.091 RESID 12 (I): H 7.998 7.998 7.734 0.264 N HA C CA CB H RESID 4 (L): ----- -0.024 ----- ----- ----- 0.741 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.555 RESID 6 (G): ----- ----- ----- ----- ----- 0.384 RESID 7 (R): ----- -0.136 ----- ----- ----- 0.579 RESID 8 (V): ----- 0.376 ----- ----- ----- -0.144 RESID 9 (L): ----- 0.381 ----- ----- ----- 0.231 RESID 10 (S): ----- -0.090 ----- ----- ----- 0.063 RESID 11 (G): ----- ----- ----- ----- ----- 0.035 RESID 12 (I): ----- 0.091 ----- ----- ----- 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 12 Average Difference: -0.129 +/- 0.179 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: 0.402 ppm Count: 10 Average Difference: -0.306 +/- 0.274 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.262 0.409 RESID 2 (L): H 8.543 8.543 8.184 0.359 RESID 4 (L): HA 4.323 4.323 4.427 -0.104 RESID 4 (L): H 8.333 8.333 7.466 0.867 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.516 0.553 RESID 6 (G): H 8.459 8.459 8.056 0.403 RESID 7 (R): HA 4.348 4.348 4.427 -0.079 RESID 7 (R): H 8.109 8.109 7.576 0.533 RESID 8 (V): HA 4.084 4.084 3.683 0.401 RESID 8 (V): H 8.255 8.255 8.433 -0.178 RESID 9 (L): HA 4.401 4.401 3.969 0.432 RESID 9 (L): H 8.452 8.452 8.311 0.141 RESID 10 (S): HA 4.420 4.420 4.499 -0.079 RESID 10 (S): H 8.205 8.205 8.159 0.046 RESID 11 (G): H 8.409 8.409 8.485 -0.076 RESID 12 (I): HA 4.149 4.149 4.026 0.123 RESID 12 (I): H 7.998 7.998 7.657 0.341 N HA C CA CB H RESID 4 (L): ----- -0.104 ----- ----- ----- 0.867 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.553 RESID 6 (G): ----- ----- ----- ----- ----- 0.403 RESID 7 (R): ----- -0.079 ----- ----- ----- 0.533 RESID 8 (V): ----- 0.401 ----- ----- ----- -0.178 RESID 9 (L): ----- 0.432 ----- ----- ----- 0.141 RESID 10 (S): ----- -0.079 ----- ----- ----- 0.046 RESID 11 (G): ----- ----- ----- ----- ----- -0.076 RESID 12 (I): ----- 0.123 ----- ----- ----- 0.341 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: 12 Average Difference: -0.148 +/- 0.189 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: 0.425 ppm Count: 10 Average Difference: -0.299 +/- 0.319 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.279 0.392 RESID 2 (L): H 8.543 8.543 8.193 0.350 RESID 4 (L): HA 4.323 4.323 4.346 -0.023 RESID 4 (L): H 8.333 8.333 7.593 0.740 RESID 5 (I): HA 4.171 4.171 3.960 0.211 RESID 5 (I): H 8.069 8.069 7.515 0.554 RESID 6 (G): H 8.459 8.459 8.077 0.382 RESID 7 (R): HA 4.348 4.348 4.484 -0.136 RESID 7 (R): H 8.109 8.109 7.530 0.579 RESID 8 (V): HA 4.084 4.084 3.706 0.378 RESID 8 (V): H 8.255 8.255 8.389 -0.134 RESID 9 (L): HA 4.401 4.401 4.030 0.371 RESID 9 (L): H 8.452 8.452 8.253 0.199 RESID 10 (S): HA 4.420 4.420 4.524 -0.104 RESID 10 (S): H 8.205 8.205 8.105 0.100 RESID 11 (G): H 8.409 8.409 8.548 -0.139 RESID 12 (I): HA 4.149 4.149 4.067 0.082 RESID 12 (I): H 7.998 7.998 7.668 0.330 N HA C CA CB H RESID 4 (L): ----- -0.023 ----- ----- ----- 0.740 RESID 5 (I): ----- 0.211 ----- ----- ----- 0.554 RESID 6 (G): ----- ----- ----- ----- ----- 0.382 RESID 7 (R): ----- -0.136 ----- ----- ----- 0.579 RESID 8 (V): ----- 0.378 ----- ----- ----- -0.134 RESID 9 (L): ----- 0.371 ----- ----- ----- 0.199 RESID 10 (S): ----- -0.104 ----- ----- ----- 0.100 RESID 11 (G): ----- ----- ----- ----- ----- -0.139 RESID 12 (I): ----- 0.082 ----- ----- ----- 0.330 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: 12 Average Difference: -0.135 +/- 0.179 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: 0.407 ppm Count: 10 Average Difference: -0.296 +/- 0.294 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.282 0.389 RESID 2 (L): H 8.543 8.543 8.195 0.348 RESID 4 (L): HA 4.323 4.323 4.429 -0.106 RESID 4 (L): H 8.333 8.333 7.465 0.868 RESID 5 (I): HA 4.171 4.171 3.962 0.209 RESID 5 (I): H 8.069 8.069 7.514 0.555 RESID 6 (G): H 8.459 8.459 8.055 0.404 RESID 7 (R): HA 4.348 4.348 4.483 -0.135 RESID 7 (R): H 8.109 8.109 7.521 0.588 RESID 8 (V): HA 4.084 4.084 3.675 0.409 RESID 8 (V): H 8.255 8.255 8.410 -0.155 RESID 9 (L): HA 4.401 4.401 3.954 0.447 RESID 9 (L): H 8.452 8.452 8.228 0.224 RESID 10 (S): HA 4.420 4.420 4.569 -0.149 RESID 10 (S): H 8.205 8.205 8.096 0.109 RESID 11 (G): H 8.409 8.409 8.465 -0.056 RESID 12 (I): HA 4.149 4.149 4.033 0.116 RESID 12 (I): H 7.998 7.998 7.655 0.343 N HA C CA CB H RESID 4 (L): ----- -0.106 ----- ----- ----- 0.868 RESID 5 (I): ----- 0.209 ----- ----- ----- 0.555 RESID 6 (G): ----- ----- ----- ----- ----- 0.404 RESID 7 (R): ----- -0.135 ----- ----- ----- 0.588 RESID 8 (V): ----- 0.409 ----- ----- ----- -0.155 RESID 9 (L): ----- 0.447 ----- ----- ----- 0.224 RESID 10 (S): ----- -0.149 ----- ----- ----- 0.109 RESID 11 (G): ----- ----- ----- ----- ----- -0.056 RESID 12 (I): ----- 0.116 ----- ----- ----- 0.343 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 12 Average Difference: -0.137 +/- 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: 0.436 ppm Count: 10 Average Difference: -0.323 +/- 0.309 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.237 0.434 RESID 2 (L): H 8.543 8.543 8.250 0.293 RESID 4 (L): HA 4.323 4.323 4.428 -0.105 RESID 4 (L): H 8.333 8.333 7.466 0.867 RESID 5 (I): HA 4.171 4.171 3.962 0.209 RESID 5 (I): H 8.069 8.069 7.515 0.554 RESID 6 (G): H 8.459 8.459 8.075 0.384 RESID 7 (R): HA 4.348 4.348 4.484 -0.136 RESID 7 (R): H 8.109 8.109 7.531 0.578 RESID 8 (V): HA 4.084 4.084 3.704 0.380 RESID 8 (V): H 8.255 8.255 8.386 -0.131 RESID 9 (L): HA 4.401 4.401 4.018 0.383 RESID 9 (L): H 8.452 8.452 8.300 0.152 RESID 10 (S): HA 4.420 4.420 4.816 -0.396 RESID 10 (S): H 8.205 8.205 8.041 0.164 RESID 11 (G): H 8.409 8.409 8.515 -0.106 RESID 12 (I): HA 4.149 4.149 4.050 0.099 RESID 12 (I): H 7.998 7.998 7.771 0.227 N HA C CA CB H RESID 4 (L): ----- -0.105 ----- ----- ----- 0.867 RESID 5 (I): ----- 0.209 ----- ----- ----- 0.554 RESID 6 (G): ----- ----- ----- ----- ----- 0.384 RESID 7 (R): ----- -0.136 ----- ----- ----- 0.578 RESID 8 (V): ----- 0.380 ----- ----- ----- -0.131 RESID 9 (L): ----- 0.383 ----- ----- ----- 0.152 RESID 10 (S): ----- -0.396 ----- ----- ----- 0.164 RESID 11 (G): ----- ----- ----- ----- ----- -0.106 RESID 12 (I): ----- 0.099 ----- ----- ----- 0.227 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: 12 Average Difference: -0.110 +/- 0.240 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: 0.419 ppm Count: 10 Average Difference: -0.298 +/- 0.310 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.244 0.427 RESID 2 (L): H 8.543 8.543 8.182 0.361 RESID 4 (L): HA 4.323 4.323 4.345 -0.022 RESID 4 (L): H 8.333 8.333 7.593 0.740 RESID 5 (I): HA 4.171 4.171 3.962 0.209 RESID 5 (I): H 8.069 8.069 7.515 0.554 RESID 6 (G): H 8.459 8.459 8.056 0.403 RESID 7 (R): HA 4.348 4.348 4.522 -0.174 RESID 7 (R): H 8.109 8.109 7.481 0.628 RESID 8 (V): HA 4.084 4.084 3.717 0.367 RESID 8 (V): H 8.255 8.255 8.424 -0.169 RESID 9 (L): HA 4.401 4.401 3.954 0.447 RESID 9 (L): H 8.452 8.452 8.112 0.340 RESID 10 (S): HA 4.420 4.420 4.495 -0.075 RESID 10 (S): H 8.205 8.205 8.137 0.068 RESID 11 (G): H 8.409 8.409 8.512 -0.103 RESID 12 (I): HA 4.149 4.149 4.092 0.057 RESID 12 (I): H 7.998 7.998 7.744 0.255 N HA C CA CB H RESID 4 (L): ----- -0.022 ----- ----- ----- 0.740 RESID 5 (I): ----- 0.209 ----- ----- ----- 0.554 RESID 6 (G): ----- ----- ----- ----- ----- 0.403 RESID 7 (R): ----- -0.174 ----- ----- ----- 0.628 RESID 8 (V): ----- 0.367 ----- ----- ----- -0.169 RESID 9 (L): ----- 0.447 ----- ----- ----- 0.340 RESID 10 (S): ----- -0.075 ----- ----- ----- 0.068 RESID 11 (G): ----- ----- ----- ----- ----- -0.103 RESID 12 (I): ----- 0.057 ----- ----- ----- 0.255 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: 12 Average Difference: -0.141 +/- 0.195 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: 0.420 ppm Count: 10 Average Difference: -0.308 +/- 0.302 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.277 0.394 RESID 2 (L): H 8.543 8.543 8.191 0.352 RESID 4 (L): HA 4.323 4.323 4.430 -0.107 RESID 4 (L): H 8.333 8.333 7.465 0.868 RESID 5 (I): HA 4.171 4.171 3.962 0.209 RESID 5 (I): H 8.069 8.069 7.517 0.552 RESID 6 (G): H 8.459 8.459 8.060 0.399 RESID 7 (R): HA 4.348 4.348 4.495 -0.147 RESID 7 (R): H 8.109 8.109 7.597 0.512 RESID 8 (V): HA 4.084 4.084 3.683 0.401 RESID 8 (V): H 8.255 8.255 8.375 -0.120 RESID 9 (L): HA 4.401 4.401 3.994 0.407 RESID 9 (L): H 8.452 8.452 8.209 0.243 RESID 10 (S): HA 4.420 4.420 4.515 -0.095 RESID 10 (S): H 8.205 8.205 8.163 0.042 RESID 11 (G): H 8.409 8.409 8.525 -0.116 RESID 12 (I): HA 4.149 4.149 4.036 0.113 RESID 12 (I): H 7.998 7.998 7.611 0.387 N HA C CA CB H RESID 4 (L): ----- -0.107 ----- ----- ----- 0.868 RESID 5 (I): ----- 0.209 ----- ----- ----- 0.552 RESID 6 (G): ----- ----- ----- ----- ----- 0.399 RESID 7 (R): ----- -0.147 ----- ----- ----- 0.512 RESID 8 (V): ----- 0.401 ----- ----- ----- -0.120 RESID 9 (L): ----- 0.407 ----- ----- ----- 0.243 RESID 10 (S): ----- -0.095 ----- ----- ----- 0.042 RESID 11 (G): ----- ----- ----- ----- ----- -0.116 RESID 12 (I): ----- 0.113 ----- ----- ----- 0.387 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 12 Average Difference: -0.137 +/- 0.195 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: 0.429 ppm Count: 10 Average Difference: -0.312 +/- 0.311 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.282 0.389 RESID 2 (L): H 8.543 8.543 8.194 0.349 RESID 4 (L): HA 4.323 4.323 4.427 -0.104 RESID 4 (L): H 8.333 8.333 7.467 0.866 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.518 0.551 RESID 6 (G): H 8.459 8.459 8.059 0.400 RESID 7 (R): HA 4.348 4.348 4.523 -0.175 RESID 7 (R): H 8.109 8.109 7.484 0.625 RESID 8 (V): HA 4.084 4.084 3.745 0.339 RESID 8 (V): H 8.255 8.255 8.410 -0.155 RESID 9 (L): HA 4.401 4.401 4.045 0.356 RESID 9 (L): H 8.452 8.452 8.187 0.265 RESID 10 (S): HA 4.420 4.420 4.515 -0.095 RESID 10 (S): H 8.205 8.205 8.149 0.056 RESID 11 (G): H 8.409 8.409 8.569 -0.160 RESID 12 (I): HA 4.149 4.149 4.030 0.119 RESID 12 (I): H 7.998 7.998 7.602 0.396 N HA C CA CB H RESID 4 (L): ----- -0.104 ----- ----- ----- 0.866 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.551 RESID 6 (G): ----- ----- ----- ----- ----- 0.400 RESID 7 (R): ----- -0.175 ----- ----- ----- 0.625 RESID 8 (V): ----- 0.339 ----- ----- ----- -0.155 RESID 9 (L): ----- 0.356 ----- ----- ----- 0.265 RESID 10 (S): ----- -0.095 ----- ----- ----- 0.056 RESID 11 (G): ----- ----- ----- ----- ----- -0.160 RESID 12 (I): ----- 0.119 ----- ----- ----- 0.396 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: 12 Average Difference: -0.127 +/- 0.185 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: 10 Average Difference: -0.319 +/- 0.331 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.245 0.426 RESID 2 (L): H 8.543 8.543 8.185 0.358 RESID 4 (L): HA 4.323 4.323 4.423 -0.100 RESID 4 (L): H 8.333 8.333 7.470 0.863 RESID 5 (I): HA 4.171 4.171 3.964 0.207 RESID 5 (I): H 8.069 8.069 7.519 0.550 RESID 6 (G): H 8.459 8.459 8.057 0.402 RESID 7 (R): HA 4.348 4.348 4.495 -0.147 RESID 7 (R): H 8.109 8.109 7.598 0.511 RESID 8 (V): HA 4.084 4.084 3.684 0.400 RESID 8 (V): H 8.255 8.255 8.372 -0.117 RESID 9 (L): HA 4.401 4.401 3.996 0.405 RESID 9 (L): H 8.452 8.452 8.226 0.226 RESID 10 (S): HA 4.420 4.420 4.529 -0.109 RESID 10 (S): H 8.205 8.205 8.155 0.050 RESID 11 (G): H 8.409 8.409 8.515 -0.106 RESID 12 (I): HA 4.149 4.149 4.021 0.128 RESID 12 (I): H 7.998 7.998 7.653 0.345 N HA C CA CB H RESID 4 (L): ----- -0.100 ----- ----- ----- 0.863 RESID 5 (I): ----- 0.207 ----- ----- ----- 0.550 RESID 6 (G): ----- ----- ----- ----- ----- 0.402 RESID 7 (R): ----- -0.147 ----- ----- ----- 0.511 RESID 8 (V): ----- 0.400 ----- ----- ----- -0.117 RESID 9 (L): ----- 0.405 ----- ----- ----- 0.226 RESID 10 (S): ----- -0.109 ----- ----- ----- 0.050 RESID 11 (G): ----- ----- ----- ----- ----- -0.106 RESID 12 (I): ----- 0.128 ----- ----- ----- 0.345 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 12 Average Difference: -0.140 +/- 0.199 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: 0.424 ppm Count: 10 Average Difference: -0.308 +/- 0.307 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.292 0.379 RESID 2 (L): H 8.543 8.543 8.201 0.342 RESID 4 (L): HA 4.323 4.323 4.428 -0.105 RESID 4 (L): H 8.333 8.333 7.466 0.867 RESID 5 (I): HA 4.171 4.171 3.960 0.211 RESID 5 (I): H 8.069 8.069 7.518 0.551 RESID 6 (G): H 8.459 8.459 8.020 0.439 RESID 7 (R): HA 4.348 4.348 4.503 -0.155 RESID 7 (R): H 8.109 8.109 7.469 0.640 RESID 8 (V): HA 4.084 4.084 3.747 0.337 RESID 8 (V): H 8.255 8.255 8.413 -0.158 RESID 9 (L): HA 4.401 4.401 4.032 0.369 RESID 9 (L): H 8.452 8.452 8.311 0.141 RESID 10 (S): HA 4.420 4.420 4.514 -0.094 RESID 10 (S): H 8.205 8.205 8.073 0.132 RESID 11 (G): H 8.409 8.409 8.295 0.114 RESID 12 (I): HA 4.149 4.149 4.021 0.128 RESID 12 (I): H 7.998 7.998 7.653 0.345 N HA C CA CB H RESID 4 (L): ----- -0.105 ----- ----- ----- 0.867 RESID 5 (I): ----- 0.211 ----- ----- ----- 0.551 RESID 6 (G): ----- ----- ----- ----- ----- 0.439 RESID 7 (R): ----- -0.155 ----- ----- ----- 0.640 RESID 8 (V): ----- 0.337 ----- ----- ----- -0.158 RESID 9 (L): ----- 0.369 ----- ----- ----- 0.141 RESID 10 (S): ----- -0.094 ----- ----- ----- 0.132 RESID 11 (G): ----- ----- ----- ----- ----- 0.114 RESID 12 (I): ----- 0.128 ----- ----- ----- 0.345 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 12 Average Difference: -0.124 +/- 0.181 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: 10 Average Difference: -0.341 +/- 0.299 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.246 0.425 RESID 2 (L): H 8.543 8.543 8.181 0.362 RESID 4 (L): HA 4.323 4.323 4.428 -0.105 RESID 4 (L): H 8.333 8.333 7.464 0.869 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.517 0.552 RESID 6 (G): H 8.459 8.459 8.060 0.399 RESID 7 (R): HA 4.348 4.348 4.494 -0.146 RESID 7 (R): H 8.109 8.109 7.597 0.512 RESID 8 (V): HA 4.084 4.084 3.683 0.401 RESID 8 (V): H 8.255 8.255 8.376 -0.121 RESID 9 (L): HA 4.401 4.401 4.007 0.394 RESID 9 (L): H 8.452 8.452 8.163 0.289 RESID 10 (S): HA 4.420 4.420 4.495 -0.075 RESID 10 (S): H 8.205 8.205 8.165 0.040 RESID 11 (G): H 8.409 8.409 8.530 -0.121 RESID 12 (I): HA 4.149 4.149 4.018 0.131 RESID 12 (I): H 7.998 7.998 7.624 0.374 N HA C CA CB H RESID 4 (L): ----- -0.105 ----- ----- ----- 0.869 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.552 RESID 6 (G): ----- ----- ----- ----- ----- 0.399 RESID 7 (R): ----- -0.146 ----- ----- ----- 0.512 RESID 8 (V): ----- 0.401 ----- ----- ----- -0.121 RESID 9 (L): ----- 0.394 ----- ----- ----- 0.289 RESID 10 (S): ----- -0.075 ----- ----- ----- 0.040 RESID 11 (G): ----- ----- ----- ----- ----- -0.121 RESID 12 (I): ----- 0.131 ----- ----- ----- 0.374 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: 12 Average Difference: -0.142 +/- 0.194 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: 10 Average Difference: -0.315 +/- 0.311 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.266 0.405 RESID 2 (L): H 8.543 8.543 8.186 0.357 RESID 4 (L): HA 4.323 4.323 4.428 -0.105 RESID 4 (L): H 8.333 8.333 7.466 0.867 RESID 5 (I): HA 4.171 4.171 3.961 0.210 RESID 5 (I): H 8.069 8.069 7.515 0.554 RESID 6 (G): H 8.459 8.459 8.076 0.383 RESID 7 (R): HA 4.348 4.348 4.452 -0.104 RESID 7 (R): H 8.109 8.109 7.638 0.471 RESID 8 (V): HA 4.084 4.084 3.663 0.421 RESID 8 (V): H 8.255 8.255 8.293 -0.038 RESID 9 (L): HA 4.401 4.401 4.022 0.379 RESID 9 (L): H 8.452 8.452 8.148 0.304 RESID 10 (S): HA 4.420 4.420 4.490 -0.070 RESID 10 (S): H 8.205 8.205 8.165 0.040 RESID 11 (G): H 8.409 8.409 8.515 -0.106 RESID 12 (I): HA 4.149 4.149 4.031 0.118 RESID 12 (I): H 7.998 7.998 7.616 0.382 N HA C CA CB H RESID 4 (L): ----- -0.105 ----- ----- ----- 0.867 RESID 5 (I): ----- 0.210 ----- ----- ----- 0.554 RESID 6 (G): ----- ----- ----- ----- ----- 0.383 RESID 7 (R): ----- -0.104 ----- ----- ----- 0.471 RESID 8 (V): ----- 0.421 ----- ----- ----- -0.038 RESID 9 (L): ----- 0.379 ----- ----- ----- 0.304 RESID 10 (S): ----- -0.070 ----- ----- ----- 0.040 RESID 11 (G): ----- ----- ----- ----- ----- -0.106 RESID 12 (I): ----- 0.118 ----- ----- ----- 0.382 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: 12 Average Difference: -0.143 +/- 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: 0.425 ppm Count: 10 Average Difference: -0.321 +/- 0.293 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.232 0.439 RESID 2 (L): H 8.543 8.543 8.251 0.292 RESID 4 (L): HA 4.323 4.323 4.423 -0.100 RESID 4 (L): H 8.333 8.333 7.469 0.864 RESID 5 (I): HA 4.171 4.171 3.964 0.207 RESID 5 (I): H 8.069 8.069 7.517 0.552 RESID 6 (G): H 8.459 8.459 8.075 0.384 RESID 7 (R): HA 4.348 4.348 4.525 -0.177 RESID 7 (R): H 8.109 8.109 7.490 0.619 RESID 8 (V): HA 4.084 4.084 3.739 0.345 RESID 8 (V): H 8.255 8.255 8.333 -0.078 RESID 9 (L): HA 4.401 4.401 4.011 0.390 RESID 9 (L): H 8.452 8.452 8.099 0.353 RESID 10 (S): HA 4.420 4.420 4.559 -0.139 RESID 10 (S): H 8.205 8.205 8.058 0.147 RESID 11 (G): H 8.409 8.409 8.544 -0.135 RESID 12 (I): HA 4.149 4.149 4.020 0.129 RESID 12 (I): H 7.998 7.998 7.647 0.351 N HA C CA CB H RESID 4 (L): ----- -0.100 ----- ----- ----- 0.864 RESID 5 (I): ----- 0.207 ----- ----- ----- 0.552 RESID 6 (G): ----- ----- ----- ----- ----- 0.384 RESID 7 (R): ----- -0.177 ----- ----- ----- 0.619 RESID 8 (V): ----- 0.345 ----- ----- ----- -0.078 RESID 9 (L): ----- 0.390 ----- ----- ----- 0.353 RESID 10 (S): ----- -0.139 ----- ----- ----- 0.147 RESID 11 (G): ----- ----- ----- ----- ----- -0.135 RESID 12 (I): ----- 0.129 ----- ----- ----- 0.351 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 12 Average Difference: -0.128 +/- 0.201 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: 0.443 ppm Count: 10 Average Difference: -0.335 +/- 0.305 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.285 0.386 RESID 2 (L): H 8.543 8.543 8.195 0.348 RESID 4 (L): HA 4.323 4.323 4.351 -0.028 RESID 4 (L): H 8.333 8.333 7.585 0.748 RESID 5 (I): HA 4.171 4.171 3.958 0.213 RESID 5 (I): H 8.069 8.069 7.508 0.561 RESID 6 (G): H 8.459 8.459 8.060 0.399 RESID 7 (R): HA 4.348 4.348 4.497 -0.149 RESID 7 (R): H 8.109 8.109 7.597 0.512 RESID 8 (V): HA 4.084 4.084 3.665 0.419 RESID 8 (V): H 8.255 8.255 8.316 -0.061 RESID 9 (L): HA 4.401 4.401 4.055 0.346 RESID 9 (L): H 8.452 8.452 7.944 0.508 RESID 10 (S): HA 4.420 4.420 4.482 -0.062 RESID 10 (S): H 8.205 8.205 8.301 -0.096 RESID 11 (G): H 8.409 8.409 8.510 -0.101 RESID 12 (I): HA 4.149 4.149 4.089 0.060 RESID 12 (I): H 7.998 7.998 7.612 0.386 N HA C CA CB H RESID 4 (L): ----- -0.028 ----- ----- ----- 0.748 RESID 5 (I): ----- 0.213 ----- ----- ----- 0.561 RESID 6 (G): ----- ----- ----- ----- ----- 0.399 RESID 7 (R): ----- -0.149 ----- ----- ----- 0.512 RESID 8 (V): ----- 0.419 ----- ----- ----- -0.061 RESID 9 (L): ----- 0.346 ----- ----- ----- 0.508 RESID 10 (S): ----- -0.062 ----- ----- ----- -0.096 RESID 11 (G): ----- ----- ----- ----- ----- -0.101 RESID 12 (I): ----- 0.060 ----- ----- ----- 0.386 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 12 Average Difference: -0.136 +/- 0.180 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: 0.430 ppm Count: 10 Average Difference: -0.321 +/- 0.302 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.233 0.438 RESID 2 (L): H 8.543 8.543 8.247 0.296 RESID 4 (L): HA 4.323 4.323 4.433 -0.110 RESID 4 (L): H 8.333 8.333 7.456 0.877 RESID 5 (I): HA 4.171 4.171 3.958 0.213 RESID 5 (I): H 8.069 8.069 7.509 0.560 RESID 6 (G): H 8.459 8.459 8.062 0.397 RESID 7 (R): HA 4.348 4.348 4.523 -0.175 RESID 7 (R): H 8.109 8.109 7.481 0.628 RESID 8 (V): HA 4.084 4.084 3.731 0.353 RESID 8 (V): H 8.255 8.255 8.381 -0.126 RESID 9 (L): HA 4.401 4.401 4.098 0.303 RESID 9 (L): H 8.452 8.452 7.932 0.520 RESID 10 (S): HA 4.420 4.420 4.482 -0.062 RESID 10 (S): H 8.205 8.205 8.235 -0.030 RESID 11 (G): H 8.409 8.409 8.450 -0.041 RESID 12 (I): HA 4.149 4.149 4.024 0.125 RESID 12 (I): H 7.998 7.998 7.651 0.347 N HA C CA CB H RESID 4 (L): ----- -0.110 ----- ----- ----- 0.877 RESID 5 (I): ----- 0.213 ----- ----- ----- 0.560 RESID 6 (G): ----- ----- ----- ----- ----- 0.397 RESID 7 (R): ----- -0.175 ----- ----- ----- 0.628 RESID 8 (V): ----- 0.353 ----- ----- ----- -0.126 RESID 9 (L): ----- 0.303 ----- ----- ----- 0.520 RESID 10 (S): ----- -0.062 ----- ----- ----- -0.030 RESID 11 (G): ----- ----- ----- ----- ----- -0.041 RESID 12 (I): ----- 0.125 ----- ----- ----- 0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 12 Average Difference: -0.125 +/- 0.185 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: 0.462 ppm Count: 10 Average Difference: -0.343 +/- 0.326 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.256 0.415 RESID 2 (L): H 8.543 8.543 8.180 0.363 RESID 4 (L): HA 4.323 4.323 4.434 -0.111 RESID 4 (L): H 8.333 8.333 7.454 0.879 RESID 5 (I): HA 4.171 4.171 3.958 0.213 RESID 5 (I): H 8.069 8.069 7.507 0.562 RESID 6 (G): H 8.459 8.459 8.059 0.400 RESID 7 (R): HA 4.348 4.348 4.523 -0.175 RESID 7 (R): H 8.109 8.109 7.480 0.629 RESID 8 (V): HA 4.084 4.084 3.726 0.358 RESID 8 (V): H 8.255 8.255 8.379 -0.124 RESID 9 (L): HA 4.401 4.401 4.082 0.319 RESID 9 (L): H 8.452 8.452 7.947 0.505 RESID 10 (S): HA 4.420 4.420 4.490 -0.070 RESID 10 (S): H 8.205 8.205 8.230 -0.025 RESID 11 (G): H 8.409 8.409 8.449 -0.040 RESID 12 (I): HA 4.149 4.149 4.020 0.129 RESID 12 (I): H 7.998 7.998 7.637 0.361 N HA C CA CB H RESID 4 (L): ----- -0.111 ----- ----- ----- 0.879 RESID 5 (I): ----- 0.213 ----- ----- ----- 0.562 RESID 6 (G): ----- ----- ----- ----- ----- 0.400 RESID 7 (R): ----- -0.175 ----- ----- ----- 0.629 RESID 8 (V): ----- 0.358 ----- ----- ----- -0.124 RESID 9 (L): ----- 0.319 ----- ----- ----- 0.505 RESID 10 (S): ----- -0.070 ----- ----- ----- -0.025 RESID 11 (G): ----- ----- ----- ----- ----- -0.040 RESID 12 (I): ----- 0.129 ----- ----- ----- 0.361 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 12 Average Difference: -0.125 +/- 0.184 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: 0.467 ppm Count: 10 Average Difference: -0.351 +/- 0.325 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.288 0.383 RESID 2 (L): H 8.543 8.543 8.197 0.346 RESID 4 (L): HA 4.323 4.323 4.434 -0.111 RESID 4 (L): H 8.333 8.333 7.455 0.878 RESID 5 (I): HA 4.171 4.171 3.959 0.212 RESID 5 (I): H 8.069 8.069 7.508 0.561 RESID 6 (G): H 8.459 8.459 8.059 0.400 RESID 7 (R): HA 4.348 4.348 4.485 -0.137 RESID 7 (R): H 8.109 8.109 7.525 0.584 RESID 8 (V): HA 4.084 4.084 3.694 0.390 RESID 8 (V): H 8.255 8.255 8.385 -0.130 RESID 9 (L): HA 4.401 4.401 4.074 0.327 RESID 9 (L): H 8.452 8.452 8.038 0.414 RESID 10 (S): HA 4.420 4.420 4.508 -0.088 RESID 10 (S): H 8.205 8.205 8.251 -0.046 RESID 11 (G): H 8.409 8.409 8.516 -0.107 RESID 12 (I): HA 4.149 4.149 4.052 0.097 RESID 12 (I): H 7.998 7.998 7.588 0.410 N HA C CA CB H RESID 4 (L): ----- -0.111 ----- ----- ----- 0.878 RESID 5 (I): ----- 0.212 ----- ----- ----- 0.561 RESID 6 (G): ----- ----- ----- ----- ----- 0.400 RESID 7 (R): ----- -0.137 ----- ----- ----- 0.584 RESID 8 (V): ----- 0.390 ----- ----- ----- -0.130 RESID 9 (L): ----- 0.327 ----- ----- ----- 0.414 RESID 10 (S): ----- -0.088 ----- ----- ----- -0.046 RESID 11 (G): ----- ----- ----- ----- ----- -0.107 RESID 12 (I): ----- 0.097 ----- ----- ----- 0.410 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 12 Average Difference: -0.126 +/- 0.182 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: 10 Average Difference: -0.331 +/- 0.330 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.234 0.437 RESID 2 (L): H 8.543 8.543 8.247 0.296 RESID 4 (L): HA 4.323 4.323 4.435 -0.112 RESID 4 (L): H 8.333 8.333 7.453 0.880 RESID 5 (I): HA 4.171 4.171 3.958 0.213 RESID 5 (I): H 8.069 8.069 7.507 0.562 RESID 6 (G): H 8.459 8.459 8.059 0.400 RESID 7 (R): HA 4.348 4.348 4.523 -0.175 RESID 7 (R): H 8.109 8.109 7.481 0.628 RESID 8 (V): HA 4.084 4.084 3.726 0.358 RESID 8 (V): H 8.255 8.255 8.379 -0.124 RESID 9 (L): HA 4.401 4.401 4.086 0.315 RESID 9 (L): H 8.452 8.452 7.999 0.453 RESID 10 (S): HA 4.420 4.420 4.581 -0.161 RESID 10 (S): H 8.205 8.205 8.172 0.033 RESID 11 (G): H 8.409 8.409 8.491 -0.082 RESID 12 (I): HA 4.149 4.149 4.019 0.130 RESID 12 (I): H 7.998 7.998 7.668 0.330 N HA C CA CB H RESID 4 (L): ----- -0.112 ----- ----- ----- 0.880 RESID 5 (I): ----- 0.213 ----- ----- ----- 0.562 RESID 6 (G): ----- ----- ----- ----- ----- 0.400 RESID 7 (R): ----- -0.175 ----- ----- ----- 0.628 RESID 8 (V): ----- 0.358 ----- ----- ----- -0.124 RESID 9 (L): ----- 0.315 ----- ----- ----- 0.453 RESID 10 (S): ----- -0.161 ----- ----- ----- 0.033 RESID 11 (G): ----- ----- ----- ----- ----- -0.082 RESID 12 (I): ----- 0.130 ----- ----- ----- 0.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 12 Average Difference: -0.117 +/- 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: 0.455 ppm Count: 10 Average Difference: -0.338 +/- 0.321 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.671 4.671 4.233 0.438 RESID 2 (L): H 8.543 8.543 8.180 0.363 RESID 4 (L): HA 4.323 4.323 4.434 -0.111 RESID 4 (L): H 8.333 8.333 7.454 0.879 RESID 5 (I): HA 4.171 4.171 3.957 0.214 RESID 5 (I): H 8.069 8.069 7.507 0.562 RESID 6 (G): H 8.459 8.459 8.039 0.420 RESID 7 (R): HA 4.348 4.348 4.417 -0.069 RESID 7 (R): H 8.109 8.109 7.495 0.614 RESID 8 (V): HA 4.084 4.084 3.692 0.392 RESID 8 (V): H 8.255 8.255 8.382 -0.127 RESID 9 (L): HA 4.401 4.401 4.079 0.322 RESID 9 (L): H 8.452 8.452 8.117 0.335 RESID 10 (S): HA 4.420 4.420 4.787 -0.367 RESID 10 (S): H 8.205 8.205 8.110 0.095 RESID 11 (G): H 8.409 8.409 8.476 -0.067 RESID 12 (I): HA 4.149 4.149 4.053 0.096 RESID 12 (I): H 7.998 7.998 7.788 0.210 N HA C CA CB H RESID 4 (L): ----- -0.111 ----- ----- ----- 0.879 RESID 5 (I): ----- 0.214 ----- ----- ----- 0.562 RESID 6 (G): ----- ----- ----- ----- ----- 0.420 RESID 7 (R): ----- -0.069 ----- ----- ----- 0.614 RESID 8 (V): ----- 0.392 ----- ----- ----- -0.127 RESID 9 (L): ----- 0.322 ----- ----- ----- 0.335 RESID 10 (S): ----- -0.367 ----- ----- ----- 0.095 RESID 11 (G): ----- ----- ----- ----- ----- -0.067 RESID 12 (I): ----- 0.096 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 12 Average Difference: -0.117 +/- 0.224 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: 0.443 ppm Count: 10 Average Difference: -0.328 +/- 0.313 ppm