For BMRB entry 25764: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.952 -0.694 RESID 2 (R): H 8.402 8.402 8.509 -0.107 RESID 3 (F): HA 4.573 4.573 4.464 0.109 RESID 3 (F): H 8.284 8.284 8.278 0.006 RESID 4 (Y): HA 4.708 4.708 4.247 0.461 RESID 4 (Y): H 8.190 8.190 7.242 0.948 RESID 5 (E): HA 4.400 4.400 4.525 -0.125 RESID 5 (E): H 8.405 8.405 8.621 -0.216 N HA C CA CB H RESID 3 (F): ----- 0.109 ----- ----- ----- 0.006 RESID 4 (Y): ----- 0.461 ----- ----- ----- 0.948 RESID 5 (E): ----- -0.125 ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 4 Average Difference: 0.062 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 4 Average Difference: -0.158 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.376 -0.118 RESID 2 (R): H 8.402 8.402 8.196 0.206 RESID 3 (F): HA 4.573 4.573 4.078 0.495 RESID 3 (F): H 8.284 8.284 8.242 0.042 RESID 4 (Y): HA 4.708 4.708 4.897 -0.189 RESID 4 (Y): H 8.190 8.190 7.016 1.174 RESID 5 (E): HA 4.400 4.400 3.980 0.420 RESID 5 (E): H 8.405 8.405 9.016 -0.611 N HA C CA CB H RESID 3 (F): ----- 0.495 ----- ----- ----- 0.042 RESID 4 (Y): ----- -0.189 ----- ----- ----- 1.174 RESID 5 (E): ----- 0.420 ----- ----- ----- -0.611 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 4 Average Difference: -0.152 +/- 0.355 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: 0.670 ppm Count: 4 Average Difference: -0.203 +/- 0.737 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.869 -0.611 RESID 2 (R): H 8.402 8.402 8.476 -0.074 RESID 3 (F): HA 4.573 4.573 4.203 0.370 RESID 3 (F): H 8.284 8.284 8.723 -0.439 RESID 4 (Y): HA 4.708 4.708 4.192 0.516 RESID 4 (Y): H 8.190 8.190 7.389 0.801 RESID 5 (E): HA 4.400 4.400 4.508 -0.108 RESID 5 (E): H 8.405 8.405 8.654 -0.249 N HA C CA CB H RESID 3 (F): ----- 0.370 ----- ----- ----- -0.439 RESID 4 (Y): ----- 0.516 ----- ----- ----- 0.801 RESID 5 (E): ----- -0.108 ----- ----- ----- -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 4 Average Difference: -0.042 +/- 0.511 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: 0.475 ppm Count: 4 Average Difference: -0.010 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.347 -0.089 RESID 2 (R): H 8.402 8.402 8.774 -0.372 RESID 3 (F): HA 4.573 4.573 4.084 0.489 RESID 3 (F): H 8.284 8.284 7.838 0.446 RESID 4 (Y): HA 4.708 4.708 4.760 -0.052 RESID 4 (Y): H 8.190 8.190 7.144 1.046 RESID 5 (E): HA 4.400 4.400 3.774 0.626 RESID 5 (E): H 8.405 8.405 8.868 -0.463 N HA C CA CB H RESID 3 (F): ----- 0.489 ----- ----- ----- 0.446 RESID 4 (Y): ----- -0.052 ----- ----- ----- 1.046 RESID 5 (E): ----- 0.626 ----- ----- ----- -0.463 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 4 Average Difference: -0.243 +/- 0.367 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: 0.642 ppm Count: 4 Average Difference: -0.164 +/- 0.716 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.172 0.086 RESID 2 (R): H 8.402 8.402 8.545 -0.143 RESID 3 (F): HA 4.573 4.573 4.293 0.280 RESID 3 (F): H 8.284 8.284 8.134 0.150 RESID 4 (Y): HA 4.708 4.708 4.532 0.176 RESID 4 (Y): H 8.190 8.190 7.983 0.207 RESID 5 (E): HA 4.400 4.400 3.715 0.685 RESID 5 (E): H 8.405 8.405 8.147 0.258 N HA C CA CB H RESID 3 (F): ----- 0.280 ----- ----- ----- 0.150 RESID 4 (Y): ----- 0.176 ----- ----- ----- 0.207 RESID 5 (E): ----- 0.685 ----- ----- ----- 0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 4 Average Difference: -0.306 +/- 0.264 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: 0.195 ppm Count: 4 Average Difference: -0.118 +/- 0.179 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.533 -0.275 RESID 2 (R): H 8.402 8.402 8.727 -0.325 RESID 3 (F): HA 4.573 4.573 4.213 0.360 RESID 3 (F): H 8.284 8.284 8.103 0.181 RESID 4 (Y): HA 4.708 4.708 4.435 0.273 RESID 4 (Y): H 8.190 8.190 8.088 0.102 RESID 5 (E): HA 4.400 4.400 4.277 0.123 RESID 5 (E): H 8.405 8.405 8.231 0.174 N HA C CA CB H RESID 3 (F): ----- 0.360 ----- ----- ----- 0.181 RESID 4 (Y): ----- 0.273 ----- ----- ----- 0.102 RESID 5 (E): ----- 0.123 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 4 Average Difference: -0.120 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.211 ppm Count: 4 Average Difference: -0.033 +/- 0.241 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.414 -0.156 RESID 2 (R): H 8.402 8.402 8.478 -0.076 RESID 3 (F): HA 4.573 4.573 4.175 0.398 RESID 3 (F): H 8.284 8.284 7.789 0.495 RESID 4 (Y): HA 4.708 4.708 4.712 -0.004 RESID 4 (Y): H 8.190 8.190 7.823 0.367 RESID 5 (E): HA 4.400 4.400 4.767 -0.367 RESID 5 (E): H 8.405 8.405 8.981 -0.576 N HA C CA CB H RESID 3 (F): ----- 0.398 ----- ----- ----- 0.495 RESID 4 (Y): ----- -0.004 ----- ----- ----- 0.367 RESID 5 (E): ----- -0.367 ----- ----- ----- -0.576 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 4 Average Difference: 0.032 +/- 0.323 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: 0.423 ppm Count: 4 Average Difference: -0.053 +/- 0.485 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.600 -0.342 RESID 2 (R): H 8.402 8.402 8.620 -0.218 RESID 3 (F): HA 4.573 4.573 4.556 0.017 RESID 3 (F): H 8.284 8.284 8.765 -0.481 RESID 4 (Y): HA 4.708 4.708 4.359 0.349 RESID 4 (Y): H 8.190 8.190 7.578 0.612 RESID 5 (E): HA 4.400 4.400 4.632 -0.232 RESID 5 (E): H 8.405 8.405 8.586 -0.181 N HA C CA CB H RESID 3 (F): ----- 0.017 ----- ----- ----- -0.481 RESID 4 (Y): ----- 0.349 ----- ----- ----- 0.612 RESID 5 (E): ----- -0.232 ----- ----- ----- -0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 4 Average Difference: 0.052 +/- 0.307 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: 0.414 ppm Count: 4 Average Difference: 0.067 +/- 0.472 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.645 -0.387 RESID 2 (R): H 8.402 8.402 8.191 0.211 RESID 3 (F): HA 4.573 4.573 4.474 0.099 RESID 3 (F): H 8.284 8.284 8.752 -0.468 RESID 4 (Y): HA 4.708 4.708 4.666 0.042 RESID 4 (Y): H 8.190 8.190 7.529 0.661 RESID 5 (E): HA 4.400 4.400 4.558 -0.158 RESID 5 (E): H 8.405 8.405 8.753 -0.348 N HA C CA CB H RESID 3 (F): ----- 0.099 ----- ----- ----- -0.468 RESID 4 (Y): ----- 0.042 ----- ----- ----- 0.661 RESID 5 (E): ----- -0.158 ----- ----- ----- -0.348 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: 4 Average Difference: 0.101 +/- 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: 0.453 ppm Count: 4 Average Difference: -0.014 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.258 4.258 4.580 -0.322 RESID 2 (R): H 8.402 8.402 8.140 0.262 RESID 3 (F): HA 4.573 4.573 4.282 0.291 RESID 3 (F): H 8.284 8.284 7.842 0.442 RESID 4 (Y): HA 4.708 4.708 4.310 0.398 RESID 4 (Y): H 8.190 8.190 7.133 1.057 RESID 5 (E): HA 4.400 4.400 4.412 -0.012 RESID 5 (E): H 8.405 8.405 8.544 -0.139 N HA C CA CB H RESID 3 (F): ----- 0.291 ----- ----- ----- 0.442 RESID 4 (Y): ----- 0.398 ----- ----- ----- 1.057 RESID 5 (E): ----- -0.012 ----- ----- ----- -0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 4 Average Difference: -0.089 +/- 0.324 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: 0.592 ppm Count: 4 Average Difference: -0.406 +/- 0.498 ppm