For BMRB entry 18408: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.963 0.031 RESID 3 (T): HA 4.405 4.405 4.529 -0.124 RESID 4 (A): HA 4.267 4.267 4.672 -0.405 RESID 6 (E): HA 4.299 4.299 4.051 0.248 RESID 7 (M): HA 4.438 4.438 4.026 0.412 RESID 8 (A): HA 4.258 4.258 3.802 0.456 RESID 10 (A): HA 4.261 4.261 4.637 -0.376 RESID 11 (F): HA 4.400 4.400 4.414 -0.014 RESID 12 (V): HA 3.773 3.773 3.725 0.048 RESID 13 (A): HA 4.120 4.120 4.231 -0.111 RESID 14 (V): HA 3.744 3.744 3.747 -0.003 RESID 15 (F): HA 4.269 4.269 4.476 -0.207 RESID 16 (L): HA 4.051 4.051 3.793 0.258 RESID 17 (L): HA 4.219 4.219 4.034 0.185 RESID 18 (A): HA 4.158 4.158 4.405 -0.247 RESID 19 (M): HA 4.172 4.172 4.294 -0.122 RESID 20 (F): HA 4.371 4.371 4.330 0.041 RESID 21 (Y): HA 4.252 4.252 4.222 0.030 RESID 22 (E): HA 4.187 4.187 4.498 -0.311 RESID 24 (L): HA 4.293 4.293 3.958 0.335 N HA C CA CB H RESID 3 (T): ----- -0.124 ----- ----- ----- ----- RESID 4 (A): ----- -0.405 ----- ----- ----- ----- RESID 6 (E): ----- 0.248 ----- ----- ----- ----- RESID 7 (M): ----- 0.412 ----- ----- ----- ----- RESID 8 (A): ----- 0.456 ----- ----- ----- ----- RESID 10 (A): ----- -0.376 ----- ----- ----- ----- RESID 11 (F): ----- -0.014 ----- ----- ----- ----- RESID 12 (V): ----- 0.048 ----- ----- ----- ----- RESID 13 (A): ----- -0.111 ----- ----- ----- ----- RESID 14 (V): ----- -0.003 ----- ----- ----- ----- RESID 15 (F): ----- -0.207 ----- ----- ----- ----- RESID 16 (L): ----- 0.258 ----- ----- ----- ----- RESID 17 (L): ----- 0.185 ----- ----- ----- ----- RESID 18 (A): ----- -0.247 ----- ----- ----- ----- RESID 19 (M): ----- -0.122 ----- ----- ----- ----- RESID 20 (F): ----- 0.041 ----- ----- ----- ----- RESID 21 (Y): ----- 0.030 ----- ----- ----- ----- RESID 22 (E): ----- -0.311 ----- ----- ----- ----- RESID 24 (L): ----- 0.335 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 20 Average Difference: -0.006 +/- 0.252 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.546 0.448 RESID 3 (T): HA 4.405 4.405 4.069 0.336 RESID 4 (A): HA 4.267 4.267 4.409 -0.142 RESID 6 (E): HA 4.299 4.299 4.131 0.168 RESID 7 (M): HA 4.438 4.438 4.472 -0.034 RESID 8 (A): HA 4.258 4.258 4.180 0.078 RESID 10 (A): HA 4.261 4.261 4.525 -0.264 RESID 11 (F): HA 4.400 4.400 4.315 0.085 RESID 12 (V): HA 3.773 3.773 3.213 0.560 RESID 13 (A): HA 4.120 4.120 4.179 -0.059 RESID 14 (V): HA 3.744 3.744 3.691 0.053 RESID 15 (F): HA 4.269 4.269 4.423 -0.154 RESID 16 (L): HA 4.051 4.051 3.992 0.059 RESID 17 (L): HA 4.219 4.219 4.071 0.148 RESID 18 (A): HA 4.158 4.158 4.435 -0.277 RESID 19 (M): HA 4.172 4.172 4.270 -0.098 RESID 20 (F): HA 4.371 4.371 4.295 0.076 RESID 21 (Y): HA 4.252 4.252 4.353 -0.101 RESID 22 (E): HA 4.187 4.187 3.423 0.764 RESID 24 (L): HA 4.293 4.293 3.882 0.411 N HA C CA CB H RESID 3 (T): ----- 0.336 ----- ----- ----- ----- RESID 4 (A): ----- -0.142 ----- ----- ----- ----- RESID 6 (E): ----- 0.168 ----- ----- ----- ----- RESID 7 (M): ----- -0.034 ----- ----- ----- ----- RESID 8 (A): ----- 0.078 ----- ----- ----- ----- RESID 10 (A): ----- -0.264 ----- ----- ----- ----- RESID 11 (F): ----- 0.085 ----- ----- ----- ----- RESID 12 (V): ----- 0.560 ----- ----- ----- ----- RESID 13 (A): ----- -0.059 ----- ----- ----- ----- RESID 14 (V): ----- 0.053 ----- ----- ----- ----- RESID 15 (F): ----- -0.154 ----- ----- ----- ----- RESID 16 (L): ----- 0.059 ----- ----- ----- ----- RESID 17 (L): ----- 0.148 ----- ----- ----- ----- RESID 18 (A): ----- -0.277 ----- ----- ----- ----- RESID 19 (M): ----- -0.098 ----- ----- ----- ----- RESID 20 (F): ----- 0.076 ----- ----- ----- ----- RESID 21 (Y): ----- -0.101 ----- ----- ----- ----- RESID 22 (E): ----- 0.764 ----- ----- ----- ----- RESID 24 (L): ----- 0.411 ----- ----- ----- ----- 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: 20 Average Difference: -0.103 +/- 0.277 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.806 0.188 RESID 3 (T): HA 4.405 4.405 4.032 0.373 RESID 4 (A): HA 4.267 4.267 4.350 -0.083 RESID 6 (E): HA 4.299 4.299 4.112 0.187 RESID 7 (M): HA 4.438 4.438 4.433 0.005 RESID 8 (A): HA 4.258 4.258 4.206 0.052 RESID 10 (A): HA 4.261 4.261 4.529 -0.268 RESID 11 (F): HA 4.400 4.400 4.266 0.134 RESID 12 (V): HA 3.773 3.773 3.019 0.754 RESID 13 (A): HA 4.120 4.120 4.141 -0.021 RESID 14 (V): HA 3.744 3.744 3.778 -0.034 RESID 15 (F): HA 4.269 4.269 4.413 -0.144 RESID 16 (L): HA 4.051 4.051 3.922 0.129 RESID 17 (L): HA 4.219 4.219 4.020 0.199 RESID 18 (A): HA 4.158 4.158 4.411 -0.253 RESID 19 (M): HA 4.172 4.172 4.323 -0.151 RESID 20 (F): HA 4.371 4.371 4.400 -0.029 RESID 21 (Y): HA 4.252 4.252 4.103 0.149 RESID 22 (E): HA 4.187 4.187 4.133 0.054 RESID 24 (L): HA 4.293 4.293 4.115 0.178 N HA C CA CB H RESID 3 (T): ----- 0.373 ----- ----- ----- ----- RESID 4 (A): ----- -0.083 ----- ----- ----- ----- RESID 6 (E): ----- 0.187 ----- ----- ----- ----- RESID 7 (M): ----- 0.005 ----- ----- ----- ----- RESID 8 (A): ----- 0.052 ----- ----- ----- ----- RESID 10 (A): ----- -0.268 ----- ----- ----- ----- RESID 11 (F): ----- 0.134 ----- ----- ----- ----- RESID 12 (V): ----- 0.754 ----- ----- ----- ----- RESID 13 (A): ----- -0.021 ----- ----- ----- ----- RESID 14 (V): ----- -0.034 ----- ----- ----- ----- RESID 15 (F): ----- -0.144 ----- ----- ----- ----- RESID 16 (L): ----- 0.129 ----- ----- ----- ----- RESID 17 (L): ----- 0.199 ----- ----- ----- ----- RESID 18 (A): ----- -0.253 ----- ----- ----- ----- RESID 19 (M): ----- -0.151 ----- ----- ----- ----- RESID 20 (F): ----- -0.029 ----- ----- ----- ----- RESID 21 (Y): ----- 0.149 ----- ----- ----- ----- RESID 22 (E): ----- 0.054 ----- ----- ----- ----- RESID 24 (L): ----- 0.178 ----- ----- ----- ----- 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: 20 Average Difference: -0.071 +/- 0.229 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.489 0.505 RESID 3 (T): HA 4.405 4.405 3.983 0.422 RESID 4 (A): HA 4.267 4.267 4.164 0.103 RESID 6 (E): HA 4.299 4.299 4.072 0.227 RESID 7 (M): HA 4.438 4.438 4.474 -0.036 RESID 8 (A): HA 4.258 4.258 4.235 0.023 RESID 10 (A): HA 4.261 4.261 4.522 -0.262 RESID 11 (F): HA 4.400 4.400 4.309 0.091 RESID 12 (V): HA 3.773 3.773 3.191 0.582 RESID 13 (A): HA 4.120 4.120 4.047 0.073 RESID 14 (V): HA 3.744 3.744 3.693 0.051 RESID 15 (F): HA 4.269 4.269 4.297 -0.028 RESID 16 (L): HA 4.051 4.051 3.808 0.243 RESID 17 (L): HA 4.219 4.219 3.883 0.336 RESID 18 (A): HA 4.158 4.158 4.534 -0.376 RESID 19 (M): HA 4.172 4.172 4.443 -0.271 RESID 20 (F): HA 4.371 4.371 4.292 0.079 RESID 21 (Y): HA 4.252 4.252 4.095 0.157 RESID 22 (E): HA 4.187 4.187 3.987 0.200 RESID 24 (L): HA 4.293 4.293 4.388 -0.095 N HA C CA CB H RESID 3 (T): ----- 0.422 ----- ----- ----- ----- RESID 4 (A): ----- 0.103 ----- ----- ----- ----- RESID 6 (E): ----- 0.227 ----- ----- ----- ----- RESID 7 (M): ----- -0.036 ----- ----- ----- ----- RESID 8 (A): ----- 0.023 ----- ----- ----- ----- RESID 10 (A): ----- -0.262 ----- ----- ----- ----- RESID 11 (F): ----- 0.091 ----- ----- ----- ----- RESID 12 (V): ----- 0.582 ----- ----- ----- ----- RESID 13 (A): ----- 0.073 ----- ----- ----- ----- RESID 14 (V): ----- 0.051 ----- ----- ----- ----- RESID 15 (F): ----- -0.028 ----- ----- ----- ----- RESID 16 (L): ----- 0.243 ----- ----- ----- ----- RESID 17 (L): ----- 0.336 ----- ----- ----- ----- RESID 18 (A): ----- -0.376 ----- ----- ----- ----- RESID 19 (M): ----- -0.271 ----- ----- ----- ----- RESID 20 (F): ----- 0.079 ----- ----- ----- ----- RESID 21 (Y): ----- 0.157 ----- ----- ----- ----- RESID 22 (E): ----- 0.200 ----- ----- ----- ----- RESID 24 (L): ----- -0.095 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 20 Average Difference: -0.101 +/- 0.250 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.560 0.434 RESID 3 (T): HA 4.405 4.405 4.233 0.172 RESID 4 (A): HA 4.267 4.267 4.409 -0.142 RESID 6 (E): HA 4.299 4.299 4.101 0.198 RESID 7 (M): HA 4.438 4.438 4.475 -0.037 RESID 8 (A): HA 4.258 4.258 4.221 0.037 RESID 10 (A): HA 4.261 4.261 4.573 -0.312 RESID 11 (F): HA 4.400 4.400 4.274 0.126 RESID 12 (V): HA 3.773 3.773 3.234 0.539 RESID 13 (A): HA 4.120 4.120 4.137 -0.017 RESID 14 (V): HA 3.744 3.744 3.748 -0.004 RESID 15 (F): HA 4.269 4.269 4.507 -0.238 RESID 16 (L): HA 4.051 4.051 3.930 0.121 RESID 17 (L): HA 4.219 4.219 4.059 0.160 RESID 18 (A): HA 4.158 4.158 4.464 -0.306 RESID 19 (M): HA 4.172 4.172 4.312 -0.140 RESID 20 (F): HA 4.371 4.371 4.317 0.054 RESID 21 (Y): HA 4.252 4.252 4.482 -0.230 RESID 22 (E): HA 4.187 4.187 3.706 0.481 RESID 24 (L): HA 4.293 4.293 4.773 -0.480 N HA C CA CB H RESID 3 (T): ----- 0.172 ----- ----- ----- ----- RESID 4 (A): ----- -0.142 ----- ----- ----- ----- RESID 6 (E): ----- 0.198 ----- ----- ----- ----- RESID 7 (M): ----- -0.037 ----- ----- ----- ----- RESID 8 (A): ----- 0.037 ----- ----- ----- ----- RESID 10 (A): ----- -0.312 ----- ----- ----- ----- RESID 11 (F): ----- 0.126 ----- ----- ----- ----- RESID 12 (V): ----- 0.539 ----- ----- ----- ----- RESID 13 (A): ----- -0.017 ----- ----- ----- ----- RESID 14 (V): ----- -0.004 ----- ----- ----- ----- RESID 15 (F): ----- -0.238 ----- ----- ----- ----- RESID 16 (L): ----- 0.121 ----- ----- ----- ----- RESID 17 (L): ----- 0.160 ----- ----- ----- ----- RESID 18 (A): ----- -0.306 ----- ----- ----- ----- RESID 19 (M): ----- -0.140 ----- ----- ----- ----- RESID 20 (F): ----- 0.054 ----- ----- ----- ----- RESID 21 (Y): ----- -0.230 ----- ----- ----- ----- RESID 22 (E): ----- 0.481 ----- ----- ----- ----- RESID 24 (L): ----- -0.480 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 20 Average Difference: -0.021 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.666 0.328 RESID 3 (T): HA 4.405 4.405 4.139 0.266 RESID 4 (A): HA 4.267 4.267 4.407 -0.140 RESID 6 (E): HA 4.299 4.299 4.138 0.161 RESID 7 (M): HA 4.438 4.438 4.450 -0.012 RESID 8 (A): HA 4.258 4.258 4.193 0.065 RESID 10 (A): HA 4.261 4.261 4.579 -0.318 RESID 11 (F): HA 4.400 4.400 4.266 0.134 RESID 12 (V): HA 3.773 3.773 3.200 0.573 RESID 13 (A): HA 4.120 4.120 4.151 -0.031 RESID 14 (V): HA 3.744 3.744 3.697 0.047 RESID 15 (F): HA 4.269 4.269 4.467 -0.198 RESID 16 (L): HA 4.051 4.051 3.888 0.163 RESID 17 (L): HA 4.219 4.219 4.054 0.165 RESID 18 (A): HA 4.158 4.158 4.379 -0.221 RESID 19 (M): HA 4.172 4.172 4.421 -0.249 RESID 20 (F): HA 4.371 4.371 4.270 0.101 RESID 21 (Y): HA 4.252 4.252 4.382 -0.130 RESID 22 (E): HA 4.187 4.187 3.639 0.548 RESID 24 (L): HA 4.293 4.293 3.980 0.313 N HA C CA CB H RESID 3 (T): ----- 0.266 ----- ----- ----- ----- RESID 4 (A): ----- -0.140 ----- ----- ----- ----- RESID 6 (E): ----- 0.161 ----- ----- ----- ----- RESID 7 (M): ----- -0.012 ----- ----- ----- ----- RESID 8 (A): ----- 0.065 ----- ----- ----- ----- RESID 10 (A): ----- -0.318 ----- ----- ----- ----- RESID 11 (F): ----- 0.134 ----- ----- ----- ----- RESID 12 (V): ----- 0.573 ----- ----- ----- ----- RESID 13 (A): ----- -0.031 ----- ----- ----- ----- RESID 14 (V): ----- 0.047 ----- ----- ----- ----- RESID 15 (F): ----- -0.198 ----- ----- ----- ----- RESID 16 (L): ----- 0.163 ----- ----- ----- ----- RESID 17 (L): ----- 0.165 ----- ----- ----- ----- RESID 18 (A): ----- -0.221 ----- ----- ----- ----- RESID 19 (M): ----- -0.249 ----- ----- ----- ----- RESID 20 (F): ----- 0.101 ----- ----- ----- ----- RESID 21 (Y): ----- -0.130 ----- ----- ----- ----- RESID 22 (E): ----- 0.548 ----- ----- ----- ----- RESID 24 (L): ----- 0.313 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 20 Average Difference: -0.078 +/- 0.250 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.892 0.102 RESID 3 (T): HA 4.405 4.405 4.572 -0.167 RESID 4 (A): HA 4.267 4.267 4.497 -0.230 RESID 6 (E): HA 4.299 4.299 4.030 0.269 RESID 7 (M): HA 4.438 4.438 4.043 0.395 RESID 8 (A): HA 4.258 4.258 3.798 0.460 RESID 10 (A): HA 4.261 4.261 4.647 -0.386 RESID 11 (F): HA 4.400 4.400 4.467 -0.067 RESID 12 (V): HA 3.773 3.773 3.741 0.032 RESID 13 (A): HA 4.120 4.120 4.242 -0.122 RESID 14 (V): HA 3.744 3.744 3.742 0.002 RESID 15 (F): HA 4.269 4.269 4.368 -0.099 RESID 16 (L): HA 4.051 4.051 3.832 0.219 RESID 17 (L): HA 4.219 4.219 4.404 -0.185 RESID 18 (A): HA 4.158 4.158 4.598 -0.440 RESID 19 (M): HA 4.172 4.172 4.054 0.118 RESID 20 (F): HA 4.371 4.371 3.949 0.422 RESID 21 (Y): HA 4.252 4.252 4.049 0.203 RESID 22 (E): HA 4.187 4.187 4.152 0.035 RESID 24 (L): HA 4.293 4.293 4.045 0.248 N HA C CA CB H RESID 3 (T): ----- -0.167 ----- ----- ----- ----- RESID 4 (A): ----- -0.230 ----- ----- ----- ----- RESID 6 (E): ----- 0.269 ----- ----- ----- ----- RESID 7 (M): ----- 0.395 ----- ----- ----- ----- RESID 8 (A): ----- 0.460 ----- ----- ----- ----- RESID 10 (A): ----- -0.386 ----- ----- ----- ----- RESID 11 (F): ----- -0.067 ----- ----- ----- ----- RESID 12 (V): ----- 0.032 ----- ----- ----- ----- RESID 13 (A): ----- -0.122 ----- ----- ----- ----- RESID 14 (V): ----- 0.002 ----- ----- ----- ----- RESID 15 (F): ----- -0.099 ----- ----- ----- ----- RESID 16 (L): ----- 0.219 ----- ----- ----- ----- RESID 17 (L): ----- -0.185 ----- ----- ----- ----- RESID 18 (A): ----- -0.440 ----- ----- ----- ----- RESID 19 (M): ----- 0.118 ----- ----- ----- ----- RESID 20 (F): ----- 0.422 ----- ----- ----- ----- RESID 21 (Y): ----- 0.203 ----- ----- ----- ----- RESID 22 (E): ----- 0.035 ----- ----- ----- ----- RESID 24 (L): ----- 0.248 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 20 Average Difference: -0.040 +/- 0.256 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.564 0.430 RESID 3 (T): HA 4.405 4.405 4.510 -0.105 RESID 4 (A): HA 4.267 4.267 4.550 -0.283 RESID 6 (E): HA 4.299 4.299 4.148 0.151 RESID 7 (M): HA 4.438 4.438 4.408 0.030 RESID 8 (A): HA 4.258 4.258 4.212 0.046 RESID 10 (A): HA 4.261 4.261 4.307 -0.046 RESID 11 (F): HA 4.400 4.400 4.272 0.128 RESID 12 (V): HA 3.773 3.773 3.021 0.752 RESID 13 (A): HA 4.120 4.120 4.140 -0.020 RESID 14 (V): HA 3.744 3.744 3.687 0.057 RESID 15 (F): HA 4.269 4.269 4.527 -0.258 RESID 16 (L): HA 4.051 4.051 4.049 0.002 RESID 17 (L): HA 4.219 4.219 4.076 0.143 RESID 18 (A): HA 4.158 4.158 4.456 -0.298 RESID 19 (M): HA 4.172 4.172 4.338 -0.166 RESID 20 (F): HA 4.371 4.371 4.312 0.059 RESID 21 (Y): HA 4.252 4.252 4.346 -0.094 RESID 22 (E): HA 4.187 4.187 3.294 0.893 RESID 24 (L): HA 4.293 4.293 3.816 0.477 N HA C CA CB H RESID 3 (T): ----- -0.105 ----- ----- ----- ----- RESID 4 (A): ----- -0.283 ----- ----- ----- ----- RESID 6 (E): ----- 0.151 ----- ----- ----- ----- RESID 7 (M): ----- 0.030 ----- ----- ----- ----- RESID 8 (A): ----- 0.046 ----- ----- ----- ----- RESID 10 (A): ----- -0.046 ----- ----- ----- ----- RESID 11 (F): ----- 0.128 ----- ----- ----- ----- RESID 12 (V): ----- 0.752 ----- ----- ----- ----- RESID 13 (A): ----- -0.020 ----- ----- ----- ----- RESID 14 (V): ----- 0.057 ----- ----- ----- ----- RESID 15 (F): ----- -0.258 ----- ----- ----- ----- RESID 16 (L): ----- 0.002 ----- ----- ----- ----- RESID 17 (L): ----- 0.143 ----- ----- ----- ----- RESID 18 (A): ----- -0.298 ----- ----- ----- ----- RESID 19 (M): ----- -0.166 ----- ----- ----- ----- RESID 20 (F): ----- 0.059 ----- ----- ----- ----- RESID 21 (Y): ----- -0.094 ----- ----- ----- ----- RESID 22 (E): ----- 0.893 ----- ----- ----- ----- RESID 24 (L): ----- 0.477 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 20 Average Difference: -0.095 +/- 0.320 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.849 0.145 RESID 3 (T): HA 4.405 4.405 4.496 -0.091 RESID 4 (A): HA 4.267 4.267 4.374 -0.107 RESID 6 (E): HA 4.299 4.299 4.160 0.139 RESID 7 (M): HA 4.438 4.438 4.439 -0.001 RESID 8 (A): HA 4.258 4.258 4.214 0.044 RESID 10 (A): HA 4.261 4.261 4.535 -0.274 RESID 11 (F): HA 4.400 4.400 4.272 0.128 RESID 12 (V): HA 3.773 3.773 3.170 0.603 RESID 13 (A): HA 4.120 4.120 4.109 0.011 RESID 14 (V): HA 3.744 3.744 3.744 0.000 RESID 15 (F): HA 4.269 4.269 4.376 -0.107 RESID 16 (L): HA 4.051 4.051 3.729 0.322 RESID 17 (L): HA 4.219 4.219 4.418 -0.199 RESID 18 (A): HA 4.158 4.158 4.633 -0.475 RESID 19 (M): HA 4.172 4.172 4.149 0.023 RESID 20 (F): HA 4.371 4.371 3.957 0.414 RESID 21 (Y): HA 4.252 4.252 4.152 0.100 RESID 22 (E): HA 4.187 4.187 4.423 -0.236 RESID 24 (L): HA 4.293 4.293 4.380 -0.087 N HA C CA CB H RESID 3 (T): ----- -0.091 ----- ----- ----- ----- RESID 4 (A): ----- -0.107 ----- ----- ----- ----- RESID 6 (E): ----- 0.139 ----- ----- ----- ----- RESID 7 (M): ----- -0.001 ----- ----- ----- ----- RESID 8 (A): ----- 0.044 ----- ----- ----- ----- RESID 10 (A): ----- -0.274 ----- ----- ----- ----- RESID 11 (F): ----- 0.128 ----- ----- ----- ----- RESID 12 (V): ----- 0.603 ----- ----- ----- ----- RESID 13 (A): ----- 0.011 ----- ----- ----- ----- RESID 14 (V): ----- 0.000 ----- ----- ----- ----- RESID 15 (F): ----- -0.107 ----- ----- ----- ----- RESID 16 (L): ----- 0.322 ----- ----- ----- ----- RESID 17 (L): ----- -0.199 ----- ----- ----- ----- RESID 18 (A): ----- -0.475 ----- ----- ----- ----- RESID 19 (M): ----- 0.023 ----- ----- ----- ----- RESID 20 (F): ----- 0.414 ----- ----- ----- ----- RESID 21 (Y): ----- 0.100 ----- ----- ----- ----- RESID 22 (E): ----- -0.236 ----- ----- ----- ----- RESID 24 (L): ----- -0.087 ----- ----- ----- ----- 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: 20 Average Difference: -0.018 +/- 0.245 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.649 0.345 RESID 3 (T): HA 4.405 4.405 4.359 0.046 RESID 4 (A): HA 4.267 4.267 4.701 -0.434 RESID 6 (E): HA 4.299 4.299 4.229 0.070 RESID 7 (M): HA 4.438 4.438 4.456 -0.018 RESID 8 (A): HA 4.258 4.258 4.173 0.085 RESID 10 (A): HA 4.261 4.261 4.533 -0.272 RESID 11 (F): HA 4.400 4.400 4.292 0.108 RESID 12 (V): HA 3.773 3.773 3.215 0.558 RESID 13 (A): HA 4.120 4.120 4.106 0.014 RESID 14 (V): HA 3.744 3.744 3.737 0.007 RESID 15 (F): HA 4.269 4.269 4.351 -0.082 RESID 16 (L): HA 4.051 4.051 3.782 0.269 RESID 17 (L): HA 4.219 4.219 4.419 -0.200 RESID 18 (A): HA 4.158 4.158 4.655 -0.497 RESID 19 (M): HA 4.172 4.172 4.120 0.052 RESID 20 (F): HA 4.371 4.371 4.043 0.328 RESID 21 (Y): HA 4.252 4.252 4.056 0.196 RESID 22 (E): HA 4.187 4.187 4.037 0.150 RESID 24 (L): HA 4.293 4.293 4.155 0.138 N HA C CA CB H RESID 3 (T): ----- 0.046 ----- ----- ----- ----- RESID 4 (A): ----- -0.434 ----- ----- ----- ----- RESID 6 (E): ----- 0.070 ----- ----- ----- ----- RESID 7 (M): ----- -0.018 ----- ----- ----- ----- RESID 8 (A): ----- 0.085 ----- ----- ----- ----- RESID 10 (A): ----- -0.272 ----- ----- ----- ----- RESID 11 (F): ----- 0.108 ----- ----- ----- ----- RESID 12 (V): ----- 0.558 ----- ----- ----- ----- RESID 13 (A): ----- 0.014 ----- ----- ----- ----- RESID 14 (V): ----- 0.007 ----- ----- ----- ----- RESID 15 (F): ----- -0.082 ----- ----- ----- ----- RESID 16 (L): ----- 0.269 ----- ----- ----- ----- RESID 17 (L): ----- -0.200 ----- ----- ----- ----- RESID 18 (A): ----- -0.497 ----- ----- ----- ----- RESID 19 (M): ----- 0.052 ----- ----- ----- ----- RESID 20 (F): ----- 0.328 ----- ----- ----- ----- RESID 21 (Y): ----- 0.196 ----- ----- ----- ----- RESID 22 (E): ----- 0.150 ----- ----- ----- ----- RESID 24 (L): ----- 0.138 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 20 Average Difference: -0.043 +/- 0.255 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.750 0.244 RESID 3 (T): HA 4.405 4.405 4.588 -0.183 RESID 4 (A): HA 4.267 4.267 4.442 -0.175 RESID 6 (E): HA 4.299 4.299 4.037 0.262 RESID 7 (M): HA 4.438 4.438 4.502 -0.063 RESID 8 (A): HA 4.258 4.258 3.570 0.688 RESID 10 (A): HA 4.261 4.261 4.670 -0.409 RESID 11 (F): HA 4.400 4.400 4.363 0.037 RESID 12 (V): HA 3.773 3.773 3.764 0.009 RESID 13 (A): HA 4.120 4.120 4.247 -0.127 RESID 14 (V): HA 3.744 3.744 3.698 0.046 RESID 15 (F): HA 4.269 4.269 4.503 -0.234 RESID 16 (L): HA 4.051 4.051 3.639 0.412 RESID 17 (L): HA 4.219 4.219 4.010 0.209 RESID 18 (A): HA 4.158 4.158 4.411 -0.253 RESID 19 (M): HA 4.172 4.172 4.299 -0.127 RESID 20 (F): HA 4.371 4.371 4.380 -0.009 RESID 21 (Y): HA 4.252 4.252 4.189 0.063 RESID 22 (E): HA 4.187 4.187 4.218 -0.031 RESID 24 (L): HA 4.293 4.293 4.587 -0.294 N HA C CA CB H RESID 3 (T): ----- -0.183 ----- ----- ----- ----- RESID 4 (A): ----- -0.175 ----- ----- ----- ----- RESID 6 (E): ----- 0.262 ----- ----- ----- ----- RESID 7 (M): ----- -0.063 ----- ----- ----- ----- RESID 8 (A): ----- 0.688 ----- ----- ----- ----- RESID 10 (A): ----- -0.409 ----- ----- ----- ----- RESID 11 (F): ----- 0.037 ----- ----- ----- ----- RESID 12 (V): ----- 0.009 ----- ----- ----- ----- RESID 13 (A): ----- -0.127 ----- ----- ----- ----- RESID 14 (V): ----- 0.046 ----- ----- ----- ----- RESID 15 (F): ----- -0.234 ----- ----- ----- ----- RESID 16 (L): ----- 0.412 ----- ----- ----- ----- RESID 17 (L): ----- 0.209 ----- ----- ----- ----- RESID 18 (A): ----- -0.253 ----- ----- ----- ----- RESID 19 (M): ----- -0.127 ----- ----- ----- ----- RESID 20 (F): ----- -0.009 ----- ----- ----- ----- RESID 21 (Y): ----- 0.063 ----- ----- ----- ----- RESID 22 (E): ----- -0.031 ----- ----- ----- ----- RESID 24 (L): ----- -0.294 ----- ----- ----- ----- 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: 20 Average Difference: -0.003 +/- 0.261 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.789 0.205 RESID 3 (T): HA 4.405 4.405 4.548 -0.143 RESID 4 (A): HA 4.267 4.267 4.599 -0.332 RESID 6 (E): HA 4.299 4.299 4.186 0.113 RESID 7 (M): HA 4.438 4.438 4.471 -0.033 RESID 8 (A): HA 4.258 4.258 4.271 -0.013 RESID 10 (A): HA 4.261 4.261 4.538 -0.277 RESID 11 (F): HA 4.400 4.400 4.256 0.144 RESID 12 (V): HA 3.773 3.773 3.128 0.645 RESID 13 (A): HA 4.120 4.120 4.112 0.008 RESID 14 (V): HA 3.744 3.744 3.708 0.036 RESID 15 (F): HA 4.269 4.269 4.397 -0.128 RESID 16 (L): HA 4.051 4.051 3.823 0.228 RESID 17 (L): HA 4.219 4.219 4.426 -0.207 RESID 18 (A): HA 4.158 4.158 4.673 -0.515 RESID 19 (M): HA 4.172 4.172 4.178 -0.006 RESID 20 (F): HA 4.371 4.371 4.042 0.329 RESID 21 (Y): HA 4.252 4.252 4.120 0.132 RESID 22 (E): HA 4.187 4.187 4.292 -0.105 RESID 24 (L): HA 4.293 4.293 4.119 0.174 N HA C CA CB H RESID 3 (T): ----- -0.143 ----- ----- ----- ----- RESID 4 (A): ----- -0.332 ----- ----- ----- ----- RESID 6 (E): ----- 0.113 ----- ----- ----- ----- RESID 7 (M): ----- -0.033 ----- ----- ----- ----- RESID 8 (A): ----- -0.013 ----- ----- ----- ----- RESID 10 (A): ----- -0.277 ----- ----- ----- ----- RESID 11 (F): ----- 0.144 ----- ----- ----- ----- RESID 12 (V): ----- 0.645 ----- ----- ----- ----- RESID 13 (A): ----- 0.008 ----- ----- ----- ----- RESID 14 (V): ----- 0.036 ----- ----- ----- ----- RESID 15 (F): ----- -0.128 ----- ----- ----- ----- RESID 16 (L): ----- 0.228 ----- ----- ----- ----- RESID 17 (L): ----- -0.207 ----- ----- ----- ----- RESID 18 (A): ----- -0.515 ----- ----- ----- ----- RESID 19 (M): ----- -0.006 ----- ----- ----- ----- RESID 20 (F): ----- 0.329 ----- ----- ----- ----- RESID 21 (Y): ----- 0.132 ----- ----- ----- ----- RESID 22 (E): ----- -0.105 ----- ----- ----- ----- RESID 24 (L): ----- 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: 0.250 ppm Count: 20 Average Difference: -0.013 +/- 0.256 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.714 0.280 RESID 3 (T): HA 4.405 4.405 4.026 0.379 RESID 4 (A): HA 4.267 4.267 4.439 -0.172 RESID 6 (E): HA 4.299 4.299 4.047 0.252 RESID 7 (M): HA 4.438 4.438 4.173 0.265 RESID 8 (A): HA 4.258 4.258 3.285 0.973 RESID 10 (A): HA 4.261 4.261 4.636 -0.375 RESID 11 (F): HA 4.400 4.400 4.449 -0.049 RESID 12 (V): HA 3.773 3.773 3.709 0.064 RESID 13 (A): HA 4.120 4.120 4.209 -0.089 RESID 14 (V): HA 3.744 3.744 3.784 -0.040 RESID 15 (F): HA 4.269 4.269 4.384 -0.115 RESID 16 (L): HA 4.051 4.051 4.003 0.048 RESID 17 (L): HA 4.219 4.219 4.050 0.169 RESID 18 (A): HA 4.158 4.158 4.412 -0.254 RESID 19 (M): HA 4.172 4.172 4.216 -0.044 RESID 20 (F): HA 4.371 4.371 4.347 0.024 RESID 21 (Y): HA 4.252 4.252 4.280 -0.028 RESID 22 (E): HA 4.187 4.187 4.512 -0.325 RESID 24 (L): HA 4.293 4.293 4.090 0.203 N HA C CA CB H RESID 3 (T): ----- 0.379 ----- ----- ----- ----- RESID 4 (A): ----- -0.172 ----- ----- ----- ----- RESID 6 (E): ----- 0.252 ----- ----- ----- ----- RESID 7 (M): ----- 0.265 ----- ----- ----- ----- RESID 8 (A): ----- 0.973 ----- ----- ----- ----- RESID 10 (A): ----- -0.375 ----- ----- ----- ----- RESID 11 (F): ----- -0.049 ----- ----- ----- ----- RESID 12 (V): ----- 0.064 ----- ----- ----- ----- RESID 13 (A): ----- -0.089 ----- ----- ----- ----- RESID 14 (V): ----- -0.040 ----- ----- ----- ----- RESID 15 (F): ----- -0.115 ----- ----- ----- ----- RESID 16 (L): ----- 0.048 ----- ----- ----- ----- RESID 17 (L): ----- 0.169 ----- ----- ----- ----- RESID 18 (A): ----- -0.254 ----- ----- ----- ----- RESID 19 (M): ----- -0.044 ----- ----- ----- ----- RESID 20 (F): ----- 0.024 ----- ----- ----- ----- RESID 21 (Y): ----- -0.028 ----- ----- ----- ----- RESID 22 (E): ----- -0.325 ----- ----- ----- ----- RESID 24 (L): ----- 0.203 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 20 Average Difference: -0.058 +/- 0.297 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.717 0.277 RESID 3 (T): HA 4.405 4.405 4.656 -0.251 RESID 4 (A): HA 4.267 4.267 4.520 -0.253 RESID 6 (E): HA 4.299 4.299 4.130 0.169 RESID 7 (M): HA 4.438 4.438 3.913 0.525 RESID 8 (A): HA 4.258 4.258 3.830 0.428 RESID 10 (A): HA 4.261 4.261 4.625 -0.364 RESID 11 (F): HA 4.400 4.400 4.278 0.122 RESID 12 (V): HA 3.773 3.773 3.907 -0.134 RESID 13 (A): HA 4.120 4.120 4.195 -0.075 RESID 14 (V): HA 3.744 3.744 3.623 0.121 RESID 15 (F): HA 4.269 4.269 4.393 -0.124 RESID 16 (L): HA 4.051 4.051 4.199 -0.148 RESID 17 (L): HA 4.219 4.219 4.168 0.051 RESID 18 (A): HA 4.158 4.158 3.160 0.998 RESID 19 (M): HA 4.172 4.172 4.191 -0.019 RESID 20 (F): HA 4.371 4.371 4.139 0.232 RESID 21 (Y): HA 4.252 4.252 4.178 0.074 RESID 22 (E): HA 4.187 4.187 4.526 -0.339 RESID 24 (L): HA 4.293 4.293 4.091 0.202 N HA C CA CB H RESID 3 (T): ----- -0.251 ----- ----- ----- ----- RESID 4 (A): ----- -0.253 ----- ----- ----- ----- RESID 6 (E): ----- 0.169 ----- ----- ----- ----- RESID 7 (M): ----- 0.525 ----- ----- ----- ----- RESID 8 (A): ----- 0.428 ----- ----- ----- ----- RESID 10 (A): ----- -0.364 ----- ----- ----- ----- RESID 11 (F): ----- 0.122 ----- ----- ----- ----- RESID 12 (V): ----- -0.134 ----- ----- ----- ----- RESID 13 (A): ----- -0.075 ----- ----- ----- ----- RESID 14 (V): ----- 0.121 ----- ----- ----- ----- RESID 15 (F): ----- -0.124 ----- ----- ----- ----- RESID 16 (L): ----- -0.148 ----- ----- ----- ----- RESID 17 (L): ----- 0.051 ----- ----- ----- ----- RESID 18 (A): ----- 0.998 ----- ----- ----- ----- RESID 19 (M): ----- -0.019 ----- ----- ----- ----- RESID 20 (F): ----- 0.232 ----- ----- ----- ----- RESID 21 (Y): ----- 0.074 ----- ----- ----- ----- RESID 22 (E): ----- -0.339 ----- ----- ----- ----- RESID 24 (L): ----- 0.202 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 20 Average Difference: -0.075 +/- 0.326 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.815 0.179 RESID 3 (T): HA 4.405 4.405 4.077 0.328 RESID 4 (A): HA 4.267 4.267 4.187 0.080 RESID 6 (E): HA 4.299 4.299 4.032 0.267 RESID 7 (M): HA 4.438 4.438 3.946 0.492 RESID 8 (A): HA 4.258 4.258 3.786 0.472 RESID 10 (A): HA 4.261 4.261 4.640 -0.379 RESID 11 (F): HA 4.400 4.400 4.447 -0.047 RESID 12 (V): HA 3.773 3.773 3.808 -0.035 RESID 13 (A): HA 4.120 4.120 4.187 -0.067 RESID 14 (V): HA 3.744 3.744 3.749 -0.005 RESID 15 (F): HA 4.269 4.269 4.452 -0.183 RESID 16 (L): HA 4.051 4.051 3.664 0.387 RESID 17 (L): HA 4.219 4.219 4.049 0.170 RESID 18 (A): HA 4.158 4.158 4.399 -0.241 RESID 19 (M): HA 4.172 4.172 4.345 -0.173 RESID 20 (F): HA 4.371 4.371 4.279 0.092 RESID 21 (Y): HA 4.252 4.252 4.302 -0.050 RESID 22 (E): HA 4.187 4.187 4.484 -0.297 RESID 24 (L): HA 4.293 4.293 4.723 -0.430 N HA C CA CB H RESID 3 (T): ----- 0.328 ----- ----- ----- ----- RESID 4 (A): ----- 0.080 ----- ----- ----- ----- RESID 6 (E): ----- 0.267 ----- ----- ----- ----- RESID 7 (M): ----- 0.492 ----- ----- ----- ----- RESID 8 (A): ----- 0.472 ----- ----- ----- ----- RESID 10 (A): ----- -0.379 ----- ----- ----- ----- RESID 11 (F): ----- -0.047 ----- ----- ----- ----- RESID 12 (V): ----- -0.035 ----- ----- ----- ----- RESID 13 (A): ----- -0.067 ----- ----- ----- ----- RESID 14 (V): ----- -0.005 ----- ----- ----- ----- RESID 15 (F): ----- -0.183 ----- ----- ----- ----- RESID 16 (L): ----- 0.387 ----- ----- ----- ----- RESID 17 (L): ----- 0.170 ----- ----- ----- ----- RESID 18 (A): ----- -0.241 ----- ----- ----- ----- RESID 19 (M): ----- -0.173 ----- ----- ----- ----- RESID 20 (F): ----- 0.092 ----- ----- ----- ----- RESID 21 (Y): ----- -0.050 ----- ----- ----- ----- RESID 22 (E): ----- -0.297 ----- ----- ----- ----- RESID 24 (L): ----- -0.430 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 20 Average Difference: -0.028 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.886 0.108 RESID 3 (T): HA 4.405 4.405 4.273 0.132 RESID 4 (A): HA 4.267 4.267 4.688 -0.420 RESID 6 (E): HA 4.299 4.299 4.146 0.153 RESID 7 (M): HA 4.438 4.438 3.985 0.453 RESID 8 (A): HA 4.258 4.258 4.373 -0.115 RESID 10 (A): HA 4.261 4.261 4.550 -0.289 RESID 11 (F): HA 4.400 4.400 4.361 0.039 RESID 12 (V): HA 3.773 3.773 3.620 0.153 RESID 13 (A): HA 4.120 4.120 4.186 -0.066 RESID 14 (V): HA 3.744 3.744 3.751 -0.007 RESID 15 (F): HA 4.269 4.269 4.475 -0.206 RESID 16 (L): HA 4.051 4.051 3.717 0.334 RESID 17 (L): HA 4.219 4.219 3.804 0.415 RESID 18 (A): HA 4.158 4.158 3.266 0.892 RESID 19 (M): HA 4.172 4.172 4.201 -0.029 RESID 20 (F): HA 4.371 4.371 4.280 0.091 RESID 21 (Y): HA 4.252 4.252 4.198 0.054 RESID 22 (E): HA 4.187 4.187 4.279 -0.092 RESID 24 (L): HA 4.293 4.293 4.367 -0.074 N HA C CA CB H RESID 3 (T): ----- 0.132 ----- ----- ----- ----- RESID 4 (A): ----- -0.420 ----- ----- ----- ----- RESID 6 (E): ----- 0.153 ----- ----- ----- ----- RESID 7 (M): ----- 0.453 ----- ----- ----- ----- RESID 8 (A): ----- -0.115 ----- ----- ----- ----- RESID 10 (A): ----- -0.289 ----- ----- ----- ----- RESID 11 (F): ----- 0.039 ----- ----- ----- ----- RESID 12 (V): ----- 0.153 ----- ----- ----- ----- RESID 13 (A): ----- -0.066 ----- ----- ----- ----- RESID 14 (V): ----- -0.007 ----- ----- ----- ----- RESID 15 (F): ----- -0.206 ----- ----- ----- ----- RESID 16 (L): ----- 0.334 ----- ----- ----- ----- RESID 17 (L): ----- 0.415 ----- ----- ----- ----- RESID 18 (A): ----- 0.892 ----- ----- ----- ----- RESID 19 (M): ----- -0.029 ----- ----- ----- ----- RESID 20 (F): ----- 0.091 ----- ----- ----- ----- RESID 21 (Y): ----- 0.054 ----- ----- ----- ----- RESID 22 (E): ----- -0.092 ----- ----- ----- ----- RESID 24 (L): ----- -0.074 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 20 Average Difference: -0.076 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.595 0.399 RESID 3 (T): HA 4.405 4.405 4.249 0.156 RESID 4 (A): HA 4.267 4.267 4.430 -0.163 RESID 6 (E): HA 4.299 4.299 4.049 0.250 RESID 7 (M): HA 4.438 4.438 3.968 0.470 RESID 8 (A): HA 4.258 4.258 4.375 -0.117 RESID 10 (A): HA 4.261 4.261 4.558 -0.297 RESID 11 (F): HA 4.400 4.400 4.381 0.019 RESID 12 (V): HA 3.773 3.773 3.786 -0.013 RESID 13 (A): HA 4.120 4.120 4.188 -0.068 RESID 14 (V): HA 3.744 3.744 3.713 0.031 RESID 15 (F): HA 4.269 4.269 4.547 -0.278 RESID 16 (L): HA 4.051 4.051 3.710 0.341 RESID 17 (L): HA 4.219 4.219 4.054 0.165 RESID 18 (A): HA 4.158 4.158 4.443 -0.285 RESID 19 (M): HA 4.172 4.172 4.358 -0.186 RESID 20 (F): HA 4.371 4.371 4.337 0.034 RESID 21 (Y): HA 4.252 4.252 4.362 -0.110 RESID 22 (E): HA 4.187 4.187 3.098 1.089 RESID 24 (L): HA 4.293 4.293 4.448 -0.155 N HA C CA CB H RESID 3 (T): ----- 0.156 ----- ----- ----- ----- RESID 4 (A): ----- -0.163 ----- ----- ----- ----- RESID 6 (E): ----- 0.250 ----- ----- ----- ----- RESID 7 (M): ----- 0.470 ----- ----- ----- ----- RESID 8 (A): ----- -0.117 ----- ----- ----- ----- RESID 10 (A): ----- -0.297 ----- ----- ----- ----- RESID 11 (F): ----- 0.019 ----- ----- ----- ----- RESID 12 (V): ----- -0.013 ----- ----- ----- ----- RESID 13 (A): ----- -0.068 ----- ----- ----- ----- RESID 14 (V): ----- 0.031 ----- ----- ----- ----- RESID 15 (F): ----- -0.278 ----- ----- ----- ----- RESID 16 (L): ----- 0.341 ----- ----- ----- ----- RESID 17 (L): ----- 0.165 ----- ----- ----- ----- RESID 18 (A): ----- -0.285 ----- ----- ----- ----- RESID 19 (M): ----- -0.186 ----- ----- ----- ----- RESID 20 (F): ----- 0.034 ----- ----- ----- ----- RESID 21 (Y): ----- -0.110 ----- ----- ----- ----- RESID 22 (E): ----- 1.089 ----- ----- ----- ----- RESID 24 (L): ----- -0.155 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 20 Average Difference: -0.064 +/- 0.331 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.558 0.436 RESID 3 (T): HA 4.405 4.405 4.081 0.324 RESID 4 (A): HA 4.267 4.267 4.436 -0.169 RESID 6 (E): HA 4.299 4.299 4.139 0.160 RESID 7 (M): HA 4.438 4.438 4.457 -0.019 RESID 8 (A): HA 4.258 4.258 4.245 0.013 RESID 10 (A): HA 4.261 4.261 4.536 -0.275 RESID 11 (F): HA 4.400 4.400 4.318 0.082 RESID 12 (V): HA 3.773 3.773 3.090 0.683 RESID 13 (A): HA 4.120 4.120 4.089 0.031 RESID 14 (V): HA 3.744 3.744 3.669 0.075 RESID 15 (F): HA 4.269 4.269 4.370 -0.101 RESID 16 (L): HA 4.051 4.051 3.855 0.196 RESID 17 (L): HA 4.219 4.219 4.411 -0.192 RESID 18 (A): HA 4.158 4.158 4.660 -0.502 RESID 19 (M): HA 4.172 4.172 4.092 0.080 RESID 20 (F): HA 4.371 4.371 3.990 0.381 RESID 21 (Y): HA 4.252 4.252 4.035 0.217 RESID 22 (E): HA 4.187 4.187 4.302 -0.115 RESID 24 (L): HA 4.293 4.293 4.036 0.257 N HA C CA CB H RESID 3 (T): ----- 0.324 ----- ----- ----- ----- RESID 4 (A): ----- -0.169 ----- ----- ----- ----- RESID 6 (E): ----- 0.160 ----- ----- ----- ----- RESID 7 (M): ----- -0.019 ----- ----- ----- ----- RESID 8 (A): ----- 0.013 ----- ----- ----- ----- RESID 10 (A): ----- -0.275 ----- ----- ----- ----- RESID 11 (F): ----- 0.082 ----- ----- ----- ----- RESID 12 (V): ----- 0.683 ----- ----- ----- ----- RESID 13 (A): ----- 0.031 ----- ----- ----- ----- RESID 14 (V): ----- 0.075 ----- ----- ----- ----- RESID 15 (F): ----- -0.101 ----- ----- ----- ----- RESID 16 (L): ----- 0.196 ----- ----- ----- ----- RESID 17 (L): ----- -0.192 ----- ----- ----- ----- RESID 18 (A): ----- -0.502 ----- ----- ----- ----- RESID 19 (M): ----- 0.080 ----- ----- ----- ----- RESID 20 (F): ----- 0.381 ----- ----- ----- ----- RESID 21 (Y): ----- 0.217 ----- ----- ----- ----- RESID 22 (E): ----- -0.115 ----- ----- ----- ----- RESID 24 (L): ----- 0.257 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 20 Average Difference: -0.078 +/- 0.271 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.736 0.258 RESID 3 (T): HA 4.405 4.405 4.633 -0.228 RESID 4 (A): HA 4.267 4.267 4.556 -0.289 RESID 6 (E): HA 4.299 4.299 4.020 0.279 RESID 7 (M): HA 4.438 4.438 4.002 0.436 RESID 8 (A): HA 4.258 4.258 4.373 -0.115 RESID 10 (A): HA 4.261 4.261 4.563 -0.302 RESID 11 (F): HA 4.400 4.400 4.427 -0.027 RESID 12 (V): HA 3.773 3.773 3.724 0.049 RESID 13 (A): HA 4.120 4.120 4.200 -0.080 RESID 14 (V): HA 3.744 3.744 3.823 -0.079 RESID 15 (F): HA 4.269 4.269 4.544 -0.275 RESID 16 (L): HA 4.051 4.051 3.855 0.196 RESID 17 (L): HA 4.219 4.219 4.095 0.124 RESID 18 (A): HA 4.158 4.158 4.456 -0.298 RESID 19 (M): HA 4.172 4.172 4.344 -0.172 RESID 20 (F): HA 4.371 4.371 4.367 0.004 RESID 21 (Y): HA 4.252 4.252 4.129 0.123 RESID 22 (E): HA 4.187 4.187 4.271 -0.084 RESID 24 (L): HA 4.293 4.293 3.828 0.465 N HA C CA CB H RESID 3 (T): ----- -0.228 ----- ----- ----- ----- RESID 4 (A): ----- -0.289 ----- ----- ----- ----- RESID 6 (E): ----- 0.279 ----- ----- ----- ----- RESID 7 (M): ----- 0.436 ----- ----- ----- ----- RESID 8 (A): ----- -0.115 ----- ----- ----- ----- RESID 10 (A): ----- -0.302 ----- ----- ----- ----- RESID 11 (F): ----- -0.027 ----- ----- ----- ----- RESID 12 (V): ----- 0.049 ----- ----- ----- ----- RESID 13 (A): ----- -0.080 ----- ----- ----- ----- RESID 14 (V): ----- -0.079 ----- ----- ----- ----- RESID 15 (F): ----- -0.275 ----- ----- ----- ----- RESID 16 (L): ----- 0.196 ----- ----- ----- ----- RESID 17 (L): ----- 0.124 ----- ----- ----- ----- RESID 18 (A): ----- -0.298 ----- ----- ----- ----- RESID 19 (M): ----- -0.172 ----- ----- ----- ----- RESID 20 (F): ----- 0.004 ----- ----- ----- ----- RESID 21 (Y): ----- 0.123 ----- ----- ----- ----- RESID 22 (E): ----- -0.084 ----- ----- ----- ----- RESID 24 (L): ----- 0.465 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 20 Average Difference: 0.001 +/- 0.238 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.994 4.994 4.955 0.039 RESID 3 (T): HA 4.405 4.405 4.527 -0.122 RESID 4 (A): HA 4.267 4.267 4.421 -0.154 RESID 6 (E): HA 4.299 4.299 4.093 0.206 RESID 7 (M): HA 4.438 4.438 4.500 -0.062 RESID 8 (A): HA 4.258 4.258 3.564 0.694 RESID 10 (A): HA 4.261 4.261 4.670 -0.409 RESID 11 (F): HA 4.400 4.400 4.362 0.038 RESID 12 (V): HA 3.773 3.773 3.666 0.107 RESID 13 (A): HA 4.120 4.120 4.216 -0.096 RESID 14 (V): HA 3.744 3.744 3.618 0.126 RESID 15 (F): HA 4.269 4.269 4.402 -0.133 RESID 16 (L): HA 4.051 4.051 3.837 0.214 RESID 17 (L): HA 4.219 4.219 4.421 -0.202 RESID 18 (A): HA 4.158 4.158 4.583 -0.425 RESID 19 (M): HA 4.172 4.172 4.049 0.123 RESID 20 (F): HA 4.371 4.371 3.966 0.405 RESID 21 (Y): HA 4.252 4.252 4.022 0.230 RESID 22 (E): HA 4.187 4.187 4.036 0.151 RESID 24 (L): HA 4.293 4.293 4.109 0.184 N HA C CA CB H RESID 3 (T): ----- -0.122 ----- ----- ----- ----- RESID 4 (A): ----- -0.154 ----- ----- ----- ----- RESID 6 (E): ----- 0.206 ----- ----- ----- ----- RESID 7 (M): ----- -0.062 ----- ----- ----- ----- RESID 8 (A): ----- 0.694 ----- ----- ----- ----- RESID 10 (A): ----- -0.409 ----- ----- ----- ----- RESID 11 (F): ----- 0.038 ----- ----- ----- ----- RESID 12 (V): ----- 0.107 ----- ----- ----- ----- RESID 13 (A): ----- -0.096 ----- ----- ----- ----- RESID 14 (V): ----- 0.126 ----- ----- ----- ----- RESID 15 (F): ----- -0.133 ----- ----- ----- ----- RESID 16 (L): ----- 0.214 ----- ----- ----- ----- RESID 17 (L): ----- -0.202 ----- ----- ----- ----- RESID 18 (A): ----- -0.425 ----- ----- ----- ----- RESID 19 (M): ----- 0.123 ----- ----- ----- ----- RESID 20 (F): ----- 0.405 ----- ----- ----- ----- RESID 21 (Y): ----- 0.230 ----- ----- ----- ----- RESID 22 (E): ----- 0.151 ----- ----- ----- ----- RESID 24 (L): ----- 0.184 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 20 Average Difference: -0.046 +/- 0.262 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm