For BMRB entry 18830: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.235 0.235 RESID 2 (F): H 8.129 8.129 8.055 0.074 RESID 3 (L): HA 4.027 4.027 3.619 0.408 RESID 3 (L): H 7.971 7.971 8.206 -0.235 RESID 4 (N): HA 4.489 4.489 4.382 0.107 RESID 4 (N): H 8.059 8.059 8.312 -0.253 RESID 5 (S): HA 4.355 4.355 4.146 0.209 RESID 5 (S): H 8.178 8.178 7.851 0.327 RESID 6 (A): HA 4.160 4.160 4.023 0.137 RESID 6 (A): H 8.405 8.405 7.190 1.215 RESID 7 (M): HA 4.240 4.240 4.258 -0.018 RESID 7 (M): H 8.379 8.379 7.532 0.847 RESID 8 (S): HA 4.356 4.356 4.124 0.232 RESID 8 (S): H 8.060 8.060 8.245 -0.185 RESID 9 (S): HA 4.441 4.441 4.262 0.179 RESID 9 (S): H 8.104 8.104 7.957 0.147 RESID 10 (L): HA 4.235 4.235 4.410 -0.175 RESID 10 (L): H 8.259 8.259 7.896 0.363 RESID 11 (Y): HA 4.415 4.415 4.705 -0.290 RESID 11 (Y): H 8.404 8.404 9.113 -0.709 RESID 12 (S): HA 4.305 4.305 4.453 -0.148 RESID 12 (S): H 8.334 8.334 7.917 0.417 RESID 13 (G): H 8.270 8.270 7.538 0.732 RESID 14 (W): HA 4.531 4.531 4.740 -0.209 RESID 14 (W): H 8.538 8.538 7.676 0.862 RESID 15 (S): HA 4.021 4.021 3.608 0.413 RESID 15 (S): H 8.295 8.295 6.119 2.176 RESID 16 (S): HA 4.297 4.297 4.154 0.143 RESID 16 (S): H 7.974 7.974 8.199 -0.225 RESID 17 (F): HA 4.499 4.499 4.589 -0.090 RESID 17 (F): H 8.081 8.081 7.950 0.131 RESID 18 (T): HA 4.059 4.059 3.921 0.138 RESID 18 (T): H 7.887 7.887 8.494 -0.607 RESID 19 (T): HA 4.323 4.323 3.907 0.416 RESID 19 (T): H 7.743 7.743 8.062 -0.319 RESID 20 (G): H 8.031 8.031 8.471 -0.440 RESID 21 (A): HA 4.341 4.341 4.333 0.008 RESID 21 (A): H 7.932 7.932 7.738 0.194 RESID 22 (S): HA 4.446 4.446 4.298 0.148 RESID 22 (S): H 8.111 8.111 8.196 -0.085 N HA C CA CB H RESID 3 (L): ----- 0.408 ----- ----- ----- -0.235 RESID 4 (N): ----- 0.107 ----- ----- ----- -0.253 RESID 5 (S): ----- 0.209 ----- ----- ----- 0.327 RESID 6 (A): ----- 0.137 ----- ----- ----- 1.215 RESID 7 (M): ----- -0.018 ----- ----- ----- 0.847 RESID 8 (S): ----- 0.232 ----- ----- ----- -0.185 RESID 9 (S): ----- 0.179 ----- ----- ----- 0.147 RESID 10 (L): ----- -0.175 ----- ----- ----- 0.363 RESID 11 (Y): ----- -0.290 ----- ----- ----- -0.709 RESID 12 (S): ----- -0.148 ----- ----- ----- 0.417 RESID 13 (G): ----- ----- ----- ----- ----- 0.732 RESID 14 (W): ----- -0.209 ----- ----- ----- 0.862 RESID 15 (S): ----- 0.413 ----- ----- ----- 2.176 RESID 16 (S): ----- 0.143 ----- ----- ----- -0.225 RESID 17 (F): ----- -0.090 ----- ----- ----- 0.131 RESID 18 (T): ----- 0.138 ----- ----- ----- -0.607 RESID 19 (T): ----- 0.416 ----- ----- ----- -0.319 RESID 20 (G): ----- ----- ----- ----- ----- -0.440 RESID 21 (A): ----- 0.008 ----- ----- ----- 0.194 RESID 22 (S): ----- 0.148 ----- ----- ----- -0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 23 Average Difference: -0.121 +/- 0.232 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: 0.693 ppm Count: 21 Average Difference: -0.211 +/- 0.676 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.220 0.250 RESID 2 (F): H 8.129 8.129 8.082 0.047 RESID 3 (L): HA 4.027 4.027 3.645 0.382 RESID 3 (L): H 7.971 7.971 8.268 -0.297 RESID 4 (N): HA 4.489 4.489 4.319 0.170 RESID 4 (N): H 8.059 8.059 8.217 -0.158 RESID 5 (S): HA 4.355 4.355 4.173 0.182 RESID 5 (S): H 8.178 8.178 8.063 0.115 RESID 6 (A): HA 4.160 4.160 4.006 0.154 RESID 6 (A): H 8.405 8.405 7.910 0.495 RESID 7 (M): HA 4.240 4.240 4.350 -0.110 RESID 7 (M): H 8.379 8.379 7.530 0.849 RESID 8 (S): HA 4.356 4.356 4.064 0.292 RESID 8 (S): H 8.060 8.060 8.745 -0.685 RESID 9 (S): HA 4.441 4.441 4.290 0.151 RESID 9 (S): H 8.104 8.104 7.646 0.458 RESID 10 (L): HA 4.235 4.235 4.321 -0.086 RESID 10 (L): H 8.259 8.259 8.423 -0.164 RESID 11 (Y): HA 4.415 4.415 4.660 -0.245 RESID 11 (Y): H 8.404 8.404 8.403 0.001 RESID 12 (S): HA 4.305 4.305 4.256 0.049 RESID 12 (S): H 8.334 8.334 8.004 0.330 RESID 13 (G): H 8.270 8.270 8.127 0.143 RESID 14 (W): HA 4.531 4.531 4.793 -0.262 RESID 14 (W): H 8.538 8.538 7.431 1.107 RESID 15 (S): HA 4.021 4.021 3.954 0.067 RESID 15 (S): H 8.295 8.295 6.527 1.768 RESID 16 (S): HA 4.297 4.297 4.204 0.093 RESID 16 (S): H 7.974 7.974 8.117 -0.143 RESID 17 (F): HA 4.499 4.499 4.643 -0.144 RESID 17 (F): H 8.081 8.081 8.006 0.075 RESID 18 (T): HA 4.059 4.059 3.768 0.291 RESID 18 (T): H 7.887 7.887 8.460 -0.573 RESID 19 (T): HA 4.323 4.323 4.063 0.260 RESID 19 (T): H 7.743 7.743 7.997 -0.254 RESID 20 (G): H 8.031 8.031 8.602 -0.571 RESID 21 (A): HA 4.341 4.341 4.116 0.225 RESID 21 (A): H 7.932 7.932 7.439 0.493 RESID 22 (S): HA 4.446 4.446 4.241 0.205 RESID 22 (S): H 8.111 8.111 7.978 0.133 N HA C CA CB H RESID 3 (L): ----- 0.382 ----- ----- ----- -0.297 RESID 4 (N): ----- 0.170 ----- ----- ----- -0.158 RESID 5 (S): ----- 0.182 ----- ----- ----- 0.115 RESID 6 (A): ----- 0.154 ----- ----- ----- 0.495 RESID 7 (M): ----- -0.110 ----- ----- ----- 0.849 RESID 8 (S): ----- 0.292 ----- ----- ----- -0.685 RESID 9 (S): ----- 0.151 ----- ----- ----- 0.458 RESID 10 (L): ----- -0.086 ----- ----- ----- -0.164 RESID 11 (Y): ----- -0.245 ----- ----- ----- 0.001 RESID 12 (S): ----- 0.049 ----- ----- ----- 0.330 RESID 13 (G): ----- ----- ----- ----- ----- 0.143 RESID 14 (W): ----- -0.262 ----- ----- ----- 1.107 RESID 15 (S): ----- 0.067 ----- ----- ----- 1.768 RESID 16 (S): ----- 0.093 ----- ----- ----- -0.143 RESID 17 (F): ----- -0.144 ----- ----- ----- 0.075 RESID 18 (T): ----- 0.291 ----- ----- ----- -0.573 RESID 19 (T): ----- 0.260 ----- ----- ----- -0.254 RESID 20 (G): ----- ----- ----- ----- ----- -0.571 RESID 21 (A): ----- 0.225 ----- ----- ----- 0.493 RESID 22 (S): ----- 0.205 ----- ----- ----- 0.133 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: 23 Average Difference: -0.104 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 21 Average Difference: -0.151 +/- 0.583 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.204 0.266 RESID 2 (F): H 8.129 8.129 8.070 0.059 RESID 3 (L): HA 4.027 4.027 3.756 0.271 RESID 3 (L): H 7.971 7.971 8.287 -0.316 RESID 4 (N): HA 4.489 4.489 4.420 0.069 RESID 4 (N): H 8.059 8.059 8.373 -0.314 RESID 5 (S): HA 4.355 4.355 4.162 0.193 RESID 5 (S): H 8.178 8.178 7.971 0.207 RESID 6 (A): HA 4.160 4.160 3.886 0.274 RESID 6 (A): H 8.405 8.405 7.644 0.761 RESID 7 (M): HA 4.240 4.240 4.126 0.114 RESID 7 (M): H 8.379 8.379 7.571 0.808 RESID 8 (S): HA 4.356 4.356 4.032 0.324 RESID 8 (S): H 8.060 8.060 8.152 -0.092 RESID 9 (S): HA 4.441 4.441 4.123 0.318 RESID 9 (S): H 8.104 8.104 7.845 0.259 RESID 10 (L): HA 4.235 4.235 4.288 -0.053 RESID 10 (L): H 8.259 8.259 8.288 -0.029 RESID 11 (Y): HA 4.415 4.415 4.499 -0.084 RESID 11 (Y): H 8.404 8.404 8.739 -0.335 RESID 12 (S): HA 4.305 4.305 4.207 0.098 RESID 12 (S): H 8.334 8.334 8.594 -0.260 RESID 13 (G): H 8.270 8.270 7.881 0.389 RESID 14 (W): HA 4.531 4.531 4.976 -0.445 RESID 14 (W): H 8.538 8.538 7.440 1.098 RESID 15 (S): HA 4.021 4.021 3.898 0.123 RESID 15 (S): H 8.295 8.295 6.676 1.619 RESID 16 (S): HA 4.297 4.297 4.154 0.143 RESID 16 (S): H 7.974 7.974 7.885 0.089 RESID 17 (F): HA 4.499 4.499 4.598 -0.099 RESID 17 (F): H 8.081 8.081 7.905 0.176 RESID 18 (T): HA 4.059 4.059 4.088 -0.029 RESID 18 (T): H 7.887 7.887 8.519 -0.632 RESID 19 (T): HA 4.323 4.323 3.919 0.404 RESID 19 (T): H 7.743 7.743 7.904 -0.161 RESID 20 (G): H 8.031 8.031 8.252 -0.221 RESID 21 (A): HA 4.341 4.341 4.094 0.247 RESID 21 (A): H 7.932 7.932 7.665 0.267 RESID 22 (S): HA 4.446 4.446 4.293 0.153 RESID 22 (S): H 8.111 8.111 7.807 0.304 N HA C CA CB H RESID 3 (L): ----- 0.271 ----- ----- ----- -0.316 RESID 4 (N): ----- 0.069 ----- ----- ----- -0.314 RESID 5 (S): ----- 0.193 ----- ----- ----- 0.207 RESID 6 (A): ----- 0.274 ----- ----- ----- 0.761 RESID 7 (M): ----- 0.114 ----- ----- ----- 0.808 RESID 8 (S): ----- 0.324 ----- ----- ----- -0.092 RESID 9 (S): ----- 0.318 ----- ----- ----- 0.259 RESID 10 (L): ----- -0.053 ----- ----- ----- -0.029 RESID 11 (Y): ----- -0.084 ----- ----- ----- -0.335 RESID 12 (S): ----- 0.098 ----- ----- ----- -0.260 RESID 13 (G): ----- ----- ----- ----- ----- 0.389 RESID 14 (W): ----- -0.445 ----- ----- ----- 1.098 RESID 15 (S): ----- 0.123 ----- ----- ----- 1.619 RESID 16 (S): ----- 0.143 ----- ----- ----- 0.089 RESID 17 (F): ----- -0.099 ----- ----- ----- 0.176 RESID 18 (T): ----- -0.029 ----- ----- ----- -0.632 RESID 19 (T): ----- 0.404 ----- ----- ----- -0.161 RESID 20 (G): ----- ----- ----- ----- ----- -0.221 RESID 21 (A): ----- 0.247 ----- ----- ----- 0.267 RESID 22 (S): ----- 0.153 ----- ----- ----- 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: 0.263 ppm Count: 23 Average Difference: -0.143 +/- 0.225 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: 0.552 ppm Count: 21 Average Difference: -0.175 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.227 0.243 RESID 2 (F): H 8.129 8.129 8.056 0.073 RESID 3 (L): HA 4.027 4.027 3.735 0.292 RESID 3 (L): H 7.971 7.971 8.221 -0.250 RESID 4 (N): HA 4.489 4.489 4.361 0.128 RESID 4 (N): H 8.059 8.059 8.425 -0.366 RESID 5 (S): HA 4.355 4.355 4.171 0.184 RESID 5 (S): H 8.178 8.178 7.824 0.354 RESID 6 (A): HA 4.160 4.160 3.918 0.242 RESID 6 (A): H 8.405 8.405 7.334 1.071 RESID 7 (M): HA 4.240 4.240 4.366 -0.126 RESID 7 (M): H 8.379 8.379 7.483 0.896 RESID 8 (S): HA 4.356 4.356 4.165 0.191 RESID 8 (S): H 8.060 8.060 8.764 -0.704 RESID 9 (S): HA 4.441 4.441 4.321 0.120 RESID 9 (S): H 8.104 8.104 8.147 -0.043 RESID 10 (L): HA 4.235 4.235 4.398 -0.163 RESID 10 (L): H 8.259 8.259 8.150 0.109 RESID 11 (Y): HA 4.415 4.415 4.855 -0.440 RESID 11 (Y): H 8.404 8.404 9.276 -0.872 RESID 12 (S): HA 4.305 4.305 4.250 0.055 RESID 12 (S): H 8.334 8.334 7.754 0.580 RESID 13 (G): H 8.270 8.270 8.294 -0.024 RESID 14 (W): HA 4.531 4.531 4.726 -0.195 RESID 14 (W): H 8.538 8.538 7.389 1.149 RESID 15 (S): HA 4.021 4.021 3.946 0.075 RESID 15 (S): H 8.295 8.295 6.617 1.678 RESID 16 (S): HA 4.297 4.297 4.115 0.182 RESID 16 (S): H 7.974 7.974 7.838 0.136 RESID 17 (F): HA 4.499 4.499 4.702 -0.203 RESID 17 (F): H 8.081 8.081 7.864 0.217 RESID 18 (T): HA 4.059 4.059 3.888 0.171 RESID 18 (T): H 7.887 7.887 8.007 -0.120 RESID 19 (T): HA 4.323 4.323 3.984 0.339 RESID 19 (T): H 7.743 7.743 8.040 -0.297 RESID 20 (G): H 8.031 8.031 8.283 -0.252 RESID 21 (A): HA 4.341 4.341 4.147 0.194 RESID 21 (A): H 7.932 7.932 7.542 0.390 RESID 22 (S): HA 4.446 4.446 4.232 0.214 RESID 22 (S): H 8.111 8.111 7.747 0.364 N HA C CA CB H RESID 3 (L): ----- 0.292 ----- ----- ----- -0.250 RESID 4 (N): ----- 0.128 ----- ----- ----- -0.366 RESID 5 (S): ----- 0.184 ----- ----- ----- 0.354 RESID 6 (A): ----- 0.242 ----- ----- ----- 1.071 RESID 7 (M): ----- -0.126 ----- ----- ----- 0.896 RESID 8 (S): ----- 0.191 ----- ----- ----- -0.704 RESID 9 (S): ----- 0.120 ----- ----- ----- -0.043 RESID 10 (L): ----- -0.163 ----- ----- ----- 0.109 RESID 11 (Y): ----- -0.440 ----- ----- ----- -0.872 RESID 12 (S): ----- 0.055 ----- ----- ----- 0.580 RESID 13 (G): ----- ----- ----- ----- ----- -0.024 RESID 14 (W): ----- -0.195 ----- ----- ----- 1.149 RESID 15 (S): ----- 0.075 ----- ----- ----- 1.678 RESID 16 (S): ----- 0.182 ----- ----- ----- 0.136 RESID 17 (F): ----- -0.203 ----- ----- ----- 0.217 RESID 18 (T): ----- 0.171 ----- ----- ----- -0.120 RESID 19 (T): ----- 0.339 ----- ----- ----- -0.297 RESID 20 (G): ----- ----- ----- ----- ----- -0.252 RESID 21 (A): ----- 0.194 ----- ----- ----- 0.390 RESID 22 (S): ----- 0.214 ----- ----- ----- 0.364 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: 23 Average Difference: -0.117 +/- 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: 0.638 ppm Count: 21 Average Difference: -0.195 +/- 0.622 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.239 0.231 RESID 2 (F): H 8.129 8.129 8.015 0.114 RESID 3 (L): HA 4.027 4.027 3.673 0.354 RESID 3 (L): H 7.971 7.971 8.245 -0.274 RESID 4 (N): HA 4.489 4.489 4.371 0.118 RESID 4 (N): H 8.059 8.059 8.013 0.046 RESID 5 (S): HA 4.355 4.355 4.211 0.144 RESID 5 (S): H 8.178 8.178 8.078 0.100 RESID 6 (A): HA 4.160 4.160 3.882 0.278 RESID 6 (A): H 8.405 8.405 7.313 1.092 RESID 7 (M): HA 4.240 4.240 4.197 0.043 RESID 7 (M): H 8.379 8.379 7.708 0.671 RESID 8 (S): HA 4.356 4.356 4.128 0.228 RESID 8 (S): H 8.060 8.060 8.172 -0.112 RESID 9 (S): HA 4.441 4.441 4.230 0.211 RESID 9 (S): H 8.104 8.104 8.210 -0.106 RESID 10 (L): HA 4.235 4.235 4.203 0.032 RESID 10 (L): H 8.259 8.259 7.878 0.381 RESID 11 (Y): HA 4.415 4.415 4.535 -0.120 RESID 11 (Y): H 8.404 8.404 8.924 -0.520 RESID 12 (S): HA 4.305 4.305 4.446 -0.141 RESID 12 (S): H 8.334 8.334 8.492 -0.158 RESID 13 (G): H 8.270 8.270 7.549 0.721 RESID 14 (W): HA 4.531 4.531 4.640 -0.109 RESID 14 (W): H 8.538 8.538 7.666 0.872 RESID 15 (S): HA 4.021 4.021 3.788 0.233 RESID 15 (S): H 8.295 8.295 6.277 2.018 RESID 16 (S): HA 4.297 4.297 4.120 0.177 RESID 16 (S): H 7.974 7.974 7.798 0.176 RESID 17 (F): HA 4.499 4.499 4.770 -0.271 RESID 17 (F): H 8.081 8.081 7.827 0.254 RESID 18 (T): HA 4.059 4.059 3.894 0.165 RESID 18 (T): H 7.887 7.887 8.314 -0.427 RESID 19 (T): HA 4.323 4.323 3.871 0.452 RESID 19 (T): H 7.743 7.743 8.090 -0.347 RESID 20 (G): H 8.031 8.031 8.054 -0.023 RESID 21 (A): HA 4.341 4.341 3.998 0.343 RESID 21 (A): H 7.932 7.932 8.057 -0.125 RESID 22 (S): HA 4.446 4.446 4.341 0.105 RESID 22 (S): H 8.111 8.111 7.649 0.462 N HA C CA CB H RESID 3 (L): ----- 0.354 ----- ----- ----- -0.274 RESID 4 (N): ----- 0.118 ----- ----- ----- 0.046 RESID 5 (S): ----- 0.144 ----- ----- ----- 0.100 RESID 6 (A): ----- 0.278 ----- ----- ----- 1.092 RESID 7 (M): ----- 0.043 ----- ----- ----- 0.671 RESID 8 (S): ----- 0.228 ----- ----- ----- -0.112 RESID 9 (S): ----- 0.211 ----- ----- ----- -0.106 RESID 10 (L): ----- 0.032 ----- ----- ----- 0.381 RESID 11 (Y): ----- -0.120 ----- ----- ----- -0.520 RESID 12 (S): ----- -0.141 ----- ----- ----- -0.158 RESID 13 (G): ----- ----- ----- ----- ----- 0.721 RESID 14 (W): ----- -0.109 ----- ----- ----- 0.872 RESID 15 (S): ----- 0.233 ----- ----- ----- 2.018 RESID 16 (S): ----- 0.177 ----- ----- ----- 0.176 RESID 17 (F): ----- -0.271 ----- ----- ----- 0.254 RESID 18 (T): ----- 0.165 ----- ----- ----- -0.427 RESID 19 (T): ----- 0.452 ----- ----- ----- -0.347 RESID 20 (G): ----- ----- ----- ----- ----- -0.023 RESID 21 (A): ----- 0.343 ----- ----- ----- -0.125 RESID 22 (S): ----- 0.105 ----- ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 23 Average Difference: -0.120 +/- 0.246 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: 0.624 ppm Count: 21 Average Difference: -0.229 +/- 0.595 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.201 0.269 RESID 2 (F): H 8.129 8.129 8.016 0.113 RESID 3 (L): HA 4.027 4.027 4.109 -0.082 RESID 3 (L): H 7.971 7.971 8.471 -0.500 RESID 4 (N): HA 4.489 4.489 4.482 0.007 RESID 4 (N): H 8.059 8.059 8.268 -0.209 RESID 5 (S): HA 4.355 4.355 4.149 0.206 RESID 5 (S): H 8.178 8.178 7.775 0.403 RESID 6 (A): HA 4.160 4.160 3.909 0.251 RESID 6 (A): H 8.405 8.405 7.603 0.802 RESID 7 (M): HA 4.240 4.240 4.325 -0.085 RESID 7 (M): H 8.379 8.379 7.568 0.811 RESID 8 (S): HA 4.356 4.356 4.047 0.309 RESID 8 (S): H 8.060 8.060 8.328 -0.268 RESID 9 (S): HA 4.441 4.441 4.181 0.260 RESID 9 (S): H 8.104 8.104 7.698 0.406 RESID 10 (L): HA 4.235 4.235 4.189 0.046 RESID 10 (L): H 8.259 8.259 8.313 -0.054 RESID 11 (Y): HA 4.415 4.415 4.698 -0.283 RESID 11 (Y): H 8.404 8.404 8.762 -0.358 RESID 12 (S): HA 4.305 4.305 4.571 -0.266 RESID 12 (S): H 8.334 8.334 8.606 -0.272 RESID 13 (G): H 8.270 8.270 8.303 -0.033 RESID 14 (W): HA 4.531 4.531 4.763 -0.232 RESID 14 (W): H 8.538 8.538 8.560 -0.022 RESID 15 (S): HA 4.021 4.021 3.929 0.092 RESID 15 (S): H 8.295 8.295 6.679 1.616 RESID 16 (S): HA 4.297 4.297 4.200 0.097 RESID 16 (S): H 7.974 7.974 8.224 -0.250 RESID 17 (F): HA 4.499 4.499 4.776 -0.277 RESID 17 (F): H 8.081 8.081 7.959 0.122 RESID 18 (T): HA 4.059 4.059 3.805 0.254 RESID 18 (T): H 7.887 7.887 7.825 0.062 RESID 19 (T): HA 4.323 4.323 3.916 0.407 RESID 19 (T): H 7.743 7.743 7.961 -0.218 RESID 20 (G): H 8.031 8.031 8.264 -0.233 RESID 21 (A): HA 4.341 4.341 4.108 0.233 RESID 21 (A): H 7.932 7.932 7.339 0.593 RESID 22 (S): HA 4.446 4.446 4.241 0.205 RESID 22 (S): H 8.111 8.111 8.290 -0.179 N HA C CA CB H RESID 3 (L): ----- -0.082 ----- ----- ----- -0.500 RESID 4 (N): ----- 0.007 ----- ----- ----- -0.209 RESID 5 (S): ----- 0.206 ----- ----- ----- 0.403 RESID 6 (A): ----- 0.251 ----- ----- ----- 0.802 RESID 7 (M): ----- -0.085 ----- ----- ----- 0.811 RESID 8 (S): ----- 0.309 ----- ----- ----- -0.268 RESID 9 (S): ----- 0.260 ----- ----- ----- 0.406 RESID 10 (L): ----- 0.046 ----- ----- ----- -0.054 RESID 11 (Y): ----- -0.283 ----- ----- ----- -0.358 RESID 12 (S): ----- -0.266 ----- ----- ----- -0.272 RESID 13 (G): ----- ----- ----- ----- ----- -0.033 RESID 14 (W): ----- -0.232 ----- ----- ----- -0.022 RESID 15 (S): ----- 0.092 ----- ----- ----- 1.616 RESID 16 (S): ----- 0.097 ----- ----- ----- -0.250 RESID 17 (F): ----- -0.277 ----- ----- ----- 0.122 RESID 18 (T): ----- 0.254 ----- ----- ----- 0.062 RESID 19 (T): ----- 0.407 ----- ----- ----- -0.218 RESID 20 (G): ----- ----- ----- ----- ----- -0.233 RESID 21 (A): ----- 0.233 ----- ----- ----- 0.593 RESID 22 (S): ----- 0.205 ----- ----- ----- -0.179 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: 23 Average Difference: -0.076 +/- 0.239 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: 0.507 ppm Count: 21 Average Difference: -0.111 +/- 0.506 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.221 0.249 RESID 2 (F): H 8.129 8.129 8.052 0.077 RESID 3 (L): HA 4.027 4.027 3.647 0.381 RESID 3 (L): H 7.971 7.971 8.232 -0.261 RESID 4 (N): HA 4.489 4.489 4.397 0.092 RESID 4 (N): H 8.059 8.059 8.118 -0.059 RESID 5 (S): HA 4.355 4.355 4.228 0.127 RESID 5 (S): H 8.178 8.178 7.829 0.349 RESID 6 (A): HA 4.160 4.160 3.906 0.254 RESID 6 (A): H 8.405 8.405 7.597 0.808 RESID 7 (M): HA 4.240 4.240 4.168 0.072 RESID 7 (M): H 8.379 8.379 7.517 0.862 RESID 8 (S): HA 4.356 4.356 4.055 0.301 RESID 8 (S): H 8.060 8.060 7.927 0.133 RESID 9 (S): HA 4.441 4.441 4.205 0.236 RESID 9 (S): H 8.104 8.104 7.780 0.324 RESID 10 (L): HA 4.235 4.235 4.259 -0.024 RESID 10 (L): H 8.259 8.259 7.921 0.338 RESID 11 (Y): HA 4.415 4.415 4.737 -0.322 RESID 11 (Y): H 8.404 8.404 8.986 -0.582 RESID 12 (S): HA 4.305 4.305 4.376 -0.071 RESID 12 (S): H 8.334 8.334 8.535 -0.201 RESID 13 (G): H 8.270 8.270 7.741 0.529 RESID 14 (W): HA 4.531 4.531 4.721 -0.190 RESID 14 (W): H 8.538 8.538 7.809 0.729 RESID 15 (S): HA 4.021 4.021 3.870 0.151 RESID 15 (S): H 8.295 8.295 6.545 1.750 RESID 16 (S): HA 4.297 4.297 4.228 0.069 RESID 16 (S): H 7.974 7.974 8.003 -0.029 RESID 17 (F): HA 4.499 4.499 4.830 -0.331 RESID 17 (F): H 8.081 8.081 7.829 0.252 RESID 18 (T): HA 4.059 4.059 3.647 0.412 RESID 18 (T): H 7.887 7.887 8.205 -0.318 RESID 19 (T): HA 4.323 4.323 3.905 0.418 RESID 19 (T): H 7.743 7.743 8.254 -0.511 RESID 20 (G): H 8.031 8.031 8.221 -0.190 RESID 21 (A): HA 4.341 4.341 4.373 -0.032 RESID 21 (A): H 7.932 7.932 8.151 -0.219 RESID 22 (S): HA 4.446 4.446 4.353 0.093 RESID 22 (S): H 8.111 8.111 7.891 0.220 N HA C CA CB H RESID 3 (L): ----- 0.381 ----- ----- ----- -0.261 RESID 4 (N): ----- 0.092 ----- ----- ----- -0.059 RESID 5 (S): ----- 0.127 ----- ----- ----- 0.349 RESID 6 (A): ----- 0.254 ----- ----- ----- 0.808 RESID 7 (M): ----- 0.072 ----- ----- ----- 0.862 RESID 8 (S): ----- 0.301 ----- ----- ----- 0.133 RESID 9 (S): ----- 0.236 ----- ----- ----- 0.324 RESID 10 (L): ----- -0.024 ----- ----- ----- 0.338 RESID 11 (Y): ----- -0.322 ----- ----- ----- -0.582 RESID 12 (S): ----- -0.071 ----- ----- ----- -0.201 RESID 13 (G): ----- ----- ----- ----- ----- 0.529 RESID 14 (W): ----- -0.190 ----- ----- ----- 0.729 RESID 15 (S): ----- 0.151 ----- ----- ----- 1.750 RESID 16 (S): ----- 0.069 ----- ----- ----- -0.029 RESID 17 (F): ----- -0.331 ----- ----- ----- 0.252 RESID 18 (T): ----- 0.412 ----- ----- ----- -0.318 RESID 19 (T): ----- 0.418 ----- ----- ----- -0.511 RESID 20 (G): ----- ----- ----- ----- ----- -0.190 RESID 21 (A): ----- -0.032 ----- ----- ----- -0.219 RESID 22 (S): ----- 0.093 ----- ----- ----- 0.220 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 23 Average Difference: -0.095 +/- 0.221 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: 0.562 ppm Count: 21 Average Difference: -0.190 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.204 0.266 RESID 2 (F): H 8.129 8.129 8.048 0.081 RESID 3 (L): HA 4.027 4.027 3.882 0.145 RESID 3 (L): H 7.971 7.971 8.343 -0.372 RESID 4 (N): HA 4.489 4.489 4.385 0.104 RESID 4 (N): H 8.059 8.059 8.524 -0.465 RESID 5 (S): HA 4.355 4.355 3.999 0.356 RESID 5 (S): H 8.178 8.178 7.674 0.504 RESID 6 (A): HA 4.160 4.160 3.845 0.315 RESID 6 (A): H 8.405 8.405 7.739 0.666 RESID 7 (M): HA 4.240 4.240 4.314 -0.074 RESID 7 (M): H 8.379 8.379 7.506 0.873 RESID 8 (S): HA 4.356 4.356 4.114 0.242 RESID 8 (S): H 8.060 8.060 8.175 -0.115 RESID 9 (S): HA 4.441 4.441 4.104 0.337 RESID 9 (S): H 8.104 8.104 7.910 0.194 RESID 10 (L): HA 4.235 4.235 4.219 0.016 RESID 10 (L): H 8.259 8.259 7.880 0.379 RESID 11 (Y): HA 4.415 4.415 4.572 -0.157 RESID 11 (Y): H 8.404 8.404 8.631 -0.227 RESID 12 (S): HA 4.305 4.305 4.322 -0.017 RESID 12 (S): H 8.334 8.334 8.888 -0.554 RESID 13 (G): H 8.270 8.270 7.458 0.812 RESID 14 (W): HA 4.531 4.531 4.656 -0.125 RESID 14 (W): H 8.538 8.538 7.890 0.648 RESID 15 (S): HA 4.021 4.021 3.858 0.163 RESID 15 (S): H 8.295 8.295 6.446 1.849 RESID 16 (S): HA 4.297 4.297 4.083 0.214 RESID 16 (S): H 7.974 7.974 7.509 0.465 RESID 17 (F): HA 4.499 4.499 4.749 -0.250 RESID 17 (F): H 8.081 8.081 7.610 0.471 RESID 18 (T): HA 4.059 4.059 3.874 0.185 RESID 18 (T): H 7.887 7.887 7.765 0.122 RESID 19 (T): HA 4.323 4.323 4.011 0.312 RESID 19 (T): H 7.743 7.743 8.184 -0.441 RESID 20 (G): H 8.031 8.031 7.889 0.142 RESID 21 (A): HA 4.341 4.341 4.598 -0.257 RESID 21 (A): H 7.932 7.932 7.506 0.426 RESID 22 (S): HA 4.446 4.446 4.386 0.060 RESID 22 (S): H 8.111 8.111 8.463 -0.352 N HA C CA CB H RESID 3 (L): ----- 0.145 ----- ----- ----- -0.372 RESID 4 (N): ----- 0.104 ----- ----- ----- -0.465 RESID 5 (S): ----- 0.356 ----- ----- ----- 0.504 RESID 6 (A): ----- 0.315 ----- ----- ----- 0.666 RESID 7 (M): ----- -0.074 ----- ----- ----- 0.873 RESID 8 (S): ----- 0.242 ----- ----- ----- -0.115 RESID 9 (S): ----- 0.337 ----- ----- ----- 0.194 RESID 10 (L): ----- 0.016 ----- ----- ----- 0.379 RESID 11 (Y): ----- -0.157 ----- ----- ----- -0.227 RESID 12 (S): ----- -0.017 ----- ----- ----- -0.554 RESID 13 (G): ----- ----- ----- ----- ----- 0.812 RESID 14 (W): ----- -0.125 ----- ----- ----- 0.648 RESID 15 (S): ----- 0.163 ----- ----- ----- 1.849 RESID 16 (S): ----- 0.214 ----- ----- ----- 0.465 RESID 17 (F): ----- -0.250 ----- ----- ----- 0.471 RESID 18 (T): ----- 0.185 ----- ----- ----- 0.122 RESID 19 (T): ----- 0.312 ----- ----- ----- -0.441 RESID 20 (G): ----- ----- ----- ----- ----- 0.142 RESID 21 (A): ----- -0.257 ----- ----- ----- 0.426 RESID 22 (S): ----- 0.060 ----- ----- ----- -0.352 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: 23 Average Difference: -0.111 +/- 0.209 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: 0.611 ppm Count: 21 Average Difference: -0.243 +/- 0.575 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.243 0.227 RESID 2 (F): H 8.129 8.129 8.052 0.077 RESID 3 (L): HA 4.027 4.027 4.065 -0.038 RESID 3 (L): H 7.971 7.971 8.350 -0.379 RESID 4 (N): HA 4.489 4.489 4.474 0.015 RESID 4 (N): H 8.059 8.059 8.287 -0.228 RESID 5 (S): HA 4.355 4.355 4.166 0.189 RESID 5 (S): H 8.178 8.178 7.629 0.549 RESID 6 (A): HA 4.160 4.160 4.055 0.105 RESID 6 (A): H 8.405 8.405 7.697 0.708 RESID 7 (M): HA 4.240 4.240 4.410 -0.170 RESID 7 (M): H 8.379 8.379 7.585 0.794 RESID 8 (S): HA 4.356 4.356 4.222 0.134 RESID 8 (S): H 8.060 8.060 8.706 -0.646 RESID 9 (S): HA 4.441 4.441 4.398 0.043 RESID 9 (S): H 8.104 8.104 8.643 -0.539 RESID 10 (L): HA 4.235 4.235 4.365 -0.130 RESID 10 (L): H 8.259 8.259 7.373 0.886 RESID 11 (Y): HA 4.415 4.415 4.904 -0.489 RESID 11 (Y): H 8.404 8.404 8.925 -0.520 RESID 12 (S): HA 4.305 4.305 4.530 -0.225 RESID 12 (S): H 8.334 8.334 7.910 0.424 RESID 13 (G): H 8.270 8.270 8.575 -0.305 RESID 14 (W): HA 4.531 4.531 4.850 -0.319 RESID 14 (W): H 8.538 8.538 7.786 0.752 RESID 15 (S): HA 4.021 4.021 3.826 0.195 RESID 15 (S): H 8.295 8.295 6.445 1.850 RESID 16 (S): HA 4.297 4.297 4.173 0.124 RESID 16 (S): H 7.974 7.974 8.278 -0.304 RESID 17 (F): HA 4.499 4.499 4.707 -0.208 RESID 17 (F): H 8.081 8.081 7.882 0.199 RESID 18 (T): HA 4.059 4.059 3.950 0.109 RESID 18 (T): H 7.887 7.887 8.235 -0.348 RESID 19 (T): HA 4.323 4.323 3.910 0.413 RESID 19 (T): H 7.743 7.743 8.208 -0.465 RESID 20 (G): H 8.031 8.031 8.068 -0.037 RESID 21 (A): HA 4.341 4.341 4.424 -0.083 RESID 21 (A): H 7.932 7.932 7.973 -0.041 RESID 22 (S): HA 4.446 4.446 4.296 0.150 RESID 22 (S): H 8.111 8.111 8.586 -0.475 N HA C CA CB H RESID 3 (L): ----- -0.038 ----- ----- ----- -0.379 RESID 4 (N): ----- 0.015 ----- ----- ----- -0.228 RESID 5 (S): ----- 0.189 ----- ----- ----- 0.549 RESID 6 (A): ----- 0.105 ----- ----- ----- 0.708 RESID 7 (M): ----- -0.170 ----- ----- ----- 0.794 RESID 8 (S): ----- 0.134 ----- ----- ----- -0.646 RESID 9 (S): ----- 0.043 ----- ----- ----- -0.539 RESID 10 (L): ----- -0.130 ----- ----- ----- 0.886 RESID 11 (Y): ----- -0.489 ----- ----- ----- -0.520 RESID 12 (S): ----- -0.225 ----- ----- ----- 0.424 RESID 13 (G): ----- ----- ----- ----- ----- -0.305 RESID 14 (W): ----- -0.319 ----- ----- ----- 0.752 RESID 15 (S): ----- 0.195 ----- ----- ----- 1.850 RESID 16 (S): ----- 0.124 ----- ----- ----- -0.304 RESID 17 (F): ----- -0.208 ----- ----- ----- 0.199 RESID 18 (T): ----- 0.109 ----- ----- ----- -0.348 RESID 19 (T): ----- 0.413 ----- ----- ----- -0.465 RESID 20 (G): ----- ----- ----- ----- ----- -0.037 RESID 21 (A): ----- -0.083 ----- ----- ----- -0.041 RESID 22 (S): ----- 0.150 ----- ----- ----- -0.475 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: 23 Average Difference: -0.020 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 21 Average Difference: -0.093 +/- 0.639 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.231 0.239 RESID 2 (F): H 8.129 8.129 8.126 0.003 RESID 3 (L): HA 4.027 4.027 4.168 -0.141 RESID 3 (L): H 7.971 7.971 8.397 -0.426 RESID 4 (N): HA 4.489 4.489 4.417 0.072 RESID 4 (N): H 8.059 8.059 8.561 -0.502 RESID 5 (S): HA 4.355 4.355 4.169 0.186 RESID 5 (S): H 8.178 8.178 7.625 0.553 RESID 6 (A): HA 4.160 4.160 4.027 0.133 RESID 6 (A): H 8.405 8.405 7.530 0.875 RESID 7 (M): HA 4.240 4.240 4.343 -0.103 RESID 7 (M): H 8.379 8.379 7.633 0.746 RESID 8 (S): HA 4.356 4.356 4.132 0.224 RESID 8 (S): H 8.060 8.060 8.141 -0.081 RESID 9 (S): HA 4.441 4.441 4.318 0.123 RESID 9 (S): H 8.104 8.104 7.677 0.427 RESID 10 (L): HA 4.235 4.235 4.303 -0.068 RESID 10 (L): H 8.259 8.259 8.247 0.012 RESID 11 (Y): HA 4.415 4.415 4.672 -0.257 RESID 11 (Y): H 8.404 8.404 8.415 -0.011 RESID 12 (S): HA 4.305 4.305 4.433 -0.128 RESID 12 (S): H 8.334 8.334 8.137 0.197 RESID 13 (G): H 8.270 8.270 7.519 0.751 RESID 14 (W): HA 4.531 4.531 4.648 -0.117 RESID 14 (W): H 8.538 8.538 7.837 0.701 RESID 15 (S): HA 4.021 4.021 3.769 0.252 RESID 15 (S): H 8.295 8.295 6.360 1.935 RESID 16 (S): HA 4.297 4.297 4.080 0.217 RESID 16 (S): H 7.974 7.974 7.648 0.326 RESID 17 (F): HA 4.499 4.499 4.547 -0.048 RESID 17 (F): H 8.081 8.081 7.354 0.727 RESID 18 (T): HA 4.059 4.059 3.743 0.316 RESID 18 (T): H 7.887 7.887 7.656 0.231 RESID 19 (T): HA 4.323 4.323 4.106 0.217 RESID 19 (T): H 7.743 7.743 7.920 -0.177 RESID 20 (G): H 8.031 8.031 8.290 -0.259 RESID 21 (A): HA 4.341 4.341 4.194 0.147 RESID 21 (A): H 7.932 7.932 7.186 0.746 RESID 22 (S): HA 4.446 4.446 4.397 0.049 RESID 22 (S): H 8.111 8.111 7.963 0.148 N HA C CA CB H RESID 3 (L): ----- -0.141 ----- ----- ----- -0.426 RESID 4 (N): ----- 0.072 ----- ----- ----- -0.502 RESID 5 (S): ----- 0.186 ----- ----- ----- 0.553 RESID 6 (A): ----- 0.133 ----- ----- ----- 0.875 RESID 7 (M): ----- -0.103 ----- ----- ----- 0.746 RESID 8 (S): ----- 0.224 ----- ----- ----- -0.081 RESID 9 (S): ----- 0.123 ----- ----- ----- 0.427 RESID 10 (L): ----- -0.068 ----- ----- ----- 0.012 RESID 11 (Y): ----- -0.257 ----- ----- ----- -0.011 RESID 12 (S): ----- -0.128 ----- ----- ----- 0.197 RESID 13 (G): ----- ----- ----- ----- ----- 0.751 RESID 14 (W): ----- -0.117 ----- ----- ----- 0.701 RESID 15 (S): ----- 0.252 ----- ----- ----- 1.935 RESID 16 (S): ----- 0.217 ----- ----- ----- 0.326 RESID 17 (F): ----- -0.048 ----- ----- ----- 0.727 RESID 18 (T): ----- 0.316 ----- ----- ----- 0.231 RESID 19 (T): ----- 0.217 ----- ----- ----- -0.177 RESID 20 (G): ----- ----- ----- ----- ----- -0.259 RESID 21 (A): ----- 0.147 ----- ----- ----- 0.746 RESID 22 (S): ----- 0.049 ----- ----- ----- 0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 23 Average Difference: -0.076 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 21 Average Difference: -0.330 +/- 0.556 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.237 0.233 RESID 2 (F): H 8.129 8.129 8.053 0.076 RESID 3 (L): HA 4.027 4.027 4.156 -0.129 RESID 3 (L): H 7.971 7.971 8.368 -0.397 RESID 4 (N): HA 4.489 4.489 4.516 -0.027 RESID 4 (N): H 8.059 8.059 8.053 0.006 RESID 5 (S): HA 4.355 4.355 4.258 0.097 RESID 5 (S): H 8.178 8.178 7.674 0.504 RESID 6 (A): HA 4.160 4.160 4.046 0.114 RESID 6 (A): H 8.405 8.405 7.426 0.979 RESID 7 (M): HA 4.240 4.240 4.377 -0.137 RESID 7 (M): H 8.379 8.379 7.648 0.731 RESID 8 (S): HA 4.356 4.356 4.115 0.241 RESID 8 (S): H 8.060 8.060 8.280 -0.220 RESID 9 (S): HA 4.441 4.441 4.137 0.304 RESID 9 (S): H 8.104 8.104 7.720 0.384 RESID 10 (L): HA 4.235 4.235 4.200 0.035 RESID 10 (L): H 8.259 8.259 8.245 0.014 RESID 11 (Y): HA 4.415 4.415 4.611 -0.196 RESID 11 (Y): H 8.404 8.404 8.791 -0.387 RESID 12 (S): HA 4.305 4.305 4.515 -0.210 RESID 12 (S): H 8.334 8.334 8.577 -0.243 RESID 13 (G): H 8.270 8.270 8.299 -0.029 RESID 14 (W): HA 4.531 4.531 4.968 -0.437 RESID 14 (W): H 8.538 8.538 7.750 0.788 RESID 15 (S): HA 4.021 4.021 3.814 0.207 RESID 15 (S): H 8.295 8.295 6.340 1.955 RESID 16 (S): HA 4.297 4.297 4.037 0.260 RESID 16 (S): H 7.974 7.974 8.170 -0.196 RESID 17 (F): HA 4.499 4.499 4.769 -0.270 RESID 17 (F): H 8.081 8.081 7.563 0.518 RESID 18 (T): HA 4.059 4.059 3.781 0.278 RESID 18 (T): H 7.887 7.887 7.689 0.198 RESID 19 (T): HA 4.323 4.323 3.892 0.431 RESID 19 (T): H 7.743 7.743 7.988 -0.245 RESID 20 (G): H 8.031 8.031 8.114 -0.083 RESID 21 (A): HA 4.341 4.341 4.194 0.147 RESID 21 (A): H 7.932 7.932 6.966 0.966 RESID 22 (S): HA 4.446 4.446 4.570 -0.124 RESID 22 (S): H 8.111 8.111 8.116 -0.005 N HA C CA CB H RESID 3 (L): ----- -0.129 ----- ----- ----- -0.397 RESID 4 (N): ----- -0.027 ----- ----- ----- 0.006 RESID 5 (S): ----- 0.097 ----- ----- ----- 0.504 RESID 6 (A): ----- 0.114 ----- ----- ----- 0.979 RESID 7 (M): ----- -0.137 ----- ----- ----- 0.731 RESID 8 (S): ----- 0.241 ----- ----- ----- -0.220 RESID 9 (S): ----- 0.304 ----- ----- ----- 0.384 RESID 10 (L): ----- 0.035 ----- ----- ----- 0.014 RESID 11 (Y): ----- -0.196 ----- ----- ----- -0.387 RESID 12 (S): ----- -0.210 ----- ----- ----- -0.243 RESID 13 (G): ----- ----- ----- ----- ----- -0.029 RESID 14 (W): ----- -0.437 ----- ----- ----- 0.788 RESID 15 (S): ----- 0.207 ----- ----- ----- 1.955 RESID 16 (S): ----- 0.260 ----- ----- ----- -0.196 RESID 17 (F): ----- -0.270 ----- ----- ----- 0.518 RESID 18 (T): ----- 0.278 ----- ----- ----- 0.198 RESID 19 (T): ----- 0.431 ----- ----- ----- -0.245 RESID 20 (G): ----- ----- ----- ----- ----- -0.083 RESID 21 (A): ----- 0.147 ----- ----- ----- 0.966 RESID 22 (S): ----- -0.124 ----- ----- ----- -0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 23 Average Difference: -0.056 +/- 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: 0.621 ppm Count: 21 Average Difference: -0.253 +/- 0.581 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.289 0.181 RESID 2 (F): H 8.129 8.129 8.235 -0.106 RESID 3 (L): HA 4.027 4.027 3.922 0.105 RESID 3 (L): H 7.971 7.971 8.374 -0.403 RESID 4 (N): HA 4.489 4.489 4.404 0.085 RESID 4 (N): H 8.059 8.059 7.966 0.093 RESID 5 (S): HA 4.355 4.355 4.071 0.284 RESID 5 (S): H 8.178 8.178 7.755 0.423 RESID 6 (A): HA 4.160 4.160 3.974 0.186 RESID 6 (A): H 8.405 8.405 7.204 1.201 RESID 7 (M): HA 4.240 4.240 4.355 -0.115 RESID 7 (M): H 8.379 8.379 7.612 0.767 RESID 8 (S): HA 4.356 4.356 4.133 0.223 RESID 8 (S): H 8.060 8.060 8.618 -0.558 RESID 9 (S): HA 4.441 4.441 4.326 0.115 RESID 9 (S): H 8.104 8.104 7.561 0.543 RESID 10 (L): HA 4.235 4.235 4.223 0.012 RESID 10 (L): H 8.259 8.259 8.091 0.168 RESID 11 (Y): HA 4.415 4.415 4.888 -0.473 RESID 11 (Y): H 8.404 8.404 9.091 -0.687 RESID 12 (S): HA 4.305 4.305 4.446 -0.141 RESID 12 (S): H 8.334 8.334 8.294 0.040 RESID 13 (G): H 8.270 8.270 7.718 0.552 RESID 14 (W): HA 4.531 4.531 4.683 -0.152 RESID 14 (W): H 8.538 8.538 7.971 0.567 RESID 15 (S): HA 4.021 4.021 3.751 0.271 RESID 15 (S): H 8.295 8.295 6.227 2.068 RESID 16 (S): HA 4.297 4.297 4.085 0.212 RESID 16 (S): H 7.974 7.974 7.932 0.042 RESID 17 (F): HA 4.499 4.499 4.728 -0.229 RESID 17 (F): H 8.081 8.081 7.812 0.269 RESID 18 (T): HA 4.059 4.059 3.603 0.456 RESID 18 (T): H 7.887 7.887 7.870 0.017 RESID 19 (T): HA 4.323 4.323 4.199 0.124 RESID 19 (T): H 7.743 7.743 7.784 -0.041 RESID 20 (G): H 8.031 8.031 8.198 -0.167 RESID 21 (A): HA 4.341 4.341 4.364 -0.023 RESID 21 (A): H 7.932 7.932 7.263 0.669 RESID 22 (S): HA 4.446 4.446 4.288 0.158 RESID 22 (S): H 8.111 8.111 7.800 0.311 N HA C CA CB H RESID 3 (L): ----- 0.105 ----- ----- ----- -0.403 RESID 4 (N): ----- 0.085 ----- ----- ----- 0.093 RESID 5 (S): ----- 0.284 ----- ----- ----- 0.423 RESID 6 (A): ----- 0.186 ----- ----- ----- 1.201 RESID 7 (M): ----- -0.115 ----- ----- ----- 0.767 RESID 8 (S): ----- 0.223 ----- ----- ----- -0.558 RESID 9 (S): ----- 0.115 ----- ----- ----- 0.543 RESID 10 (L): ----- 0.012 ----- ----- ----- 0.168 RESID 11 (Y): ----- -0.473 ----- ----- ----- -0.687 RESID 12 (S): ----- -0.141 ----- ----- ----- 0.040 RESID 13 (G): ----- ----- ----- ----- ----- 0.552 RESID 14 (W): ----- -0.152 ----- ----- ----- 0.567 RESID 15 (S): ----- 0.271 ----- ----- ----- 2.068 RESID 16 (S): ----- 0.212 ----- ----- ----- 0.042 RESID 17 (F): ----- -0.229 ----- ----- ----- 0.269 RESID 18 (T): ----- 0.456 ----- ----- ----- 0.017 RESID 19 (T): ----- 0.124 ----- ----- ----- -0.041 RESID 20 (G): ----- ----- ----- ----- ----- -0.167 RESID 21 (A): ----- -0.023 ----- ----- ----- 0.669 RESID 22 (S): ----- 0.158 ----- ----- ----- 0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 23 Average Difference: -0.084 +/- 0.216 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: 0.657 ppm Count: 21 Average Difference: -0.275 +/- 0.611 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.243 0.227 RESID 2 (F): H 8.129 8.129 8.026 0.103 RESID 3 (L): HA 4.027 4.027 3.520 0.507 RESID 3 (L): H 7.971 7.971 8.250 -0.279 RESID 4 (N): HA 4.489 4.489 4.416 0.073 RESID 4 (N): H 8.059 8.059 8.244 -0.185 RESID 5 (S): HA 4.355 4.355 4.214 0.141 RESID 5 (S): H 8.178 8.178 7.779 0.399 RESID 6 (A): HA 4.160 4.160 3.997 0.163 RESID 6 (A): H 8.405 8.405 7.646 0.759 RESID 7 (M): HA 4.240 4.240 4.369 -0.129 RESID 7 (M): H 8.379 8.379 7.470 0.909 RESID 8 (S): HA 4.356 4.356 4.062 0.294 RESID 8 (S): H 8.060 8.060 8.715 -0.655 RESID 9 (S): HA 4.441 4.441 4.210 0.231 RESID 9 (S): H 8.104 8.104 7.848 0.256 RESID 10 (L): HA 4.235 4.235 4.182 0.053 RESID 10 (L): H 8.259 8.259 8.216 0.043 RESID 11 (Y): HA 4.415 4.415 4.374 0.041 RESID 11 (Y): H 8.404 8.404 8.040 0.364 RESID 12 (S): HA 4.305 4.305 4.394 -0.089 RESID 12 (S): H 8.334 8.334 8.476 -0.142 RESID 13 (G): H 8.270 8.270 7.444 0.826 RESID 14 (W): HA 4.531 4.531 4.932 -0.401 RESID 14 (W): H 8.538 8.538 7.247 1.291 RESID 15 (S): HA 4.021 4.021 4.087 -0.066 RESID 15 (S): H 8.295 8.295 6.600 1.695 RESID 16 (S): HA 4.297 4.297 4.146 0.151 RESID 16 (S): H 7.974 7.974 8.005 -0.031 RESID 17 (F): HA 4.499 4.499 4.690 -0.191 RESID 17 (F): H 8.081 8.081 7.915 0.166 RESID 18 (T): HA 4.059 4.059 3.972 0.087 RESID 18 (T): H 7.887 7.887 8.532 -0.645 RESID 19 (T): HA 4.323 4.323 3.900 0.423 RESID 19 (T): H 7.743 7.743 7.972 -0.229 RESID 20 (G): H 8.031 8.031 8.455 -0.424 RESID 21 (A): HA 4.341 4.341 4.024 0.317 RESID 21 (A): H 7.932 7.932 7.590 0.342 RESID 22 (S): HA 4.446 4.446 4.471 -0.025 RESID 22 (S): H 8.111 8.111 7.773 0.338 N HA C CA CB H RESID 3 (L): ----- 0.507 ----- ----- ----- -0.279 RESID 4 (N): ----- 0.073 ----- ----- ----- -0.185 RESID 5 (S): ----- 0.141 ----- ----- ----- 0.399 RESID 6 (A): ----- 0.163 ----- ----- ----- 0.759 RESID 7 (M): ----- -0.129 ----- ----- ----- 0.909 RESID 8 (S): ----- 0.294 ----- ----- ----- -0.655 RESID 9 (S): ----- 0.231 ----- ----- ----- 0.256 RESID 10 (L): ----- 0.053 ----- ----- ----- 0.043 RESID 11 (Y): ----- 0.041 ----- ----- ----- 0.364 RESID 12 (S): ----- -0.089 ----- ----- ----- -0.142 RESID 13 (G): ----- ----- ----- ----- ----- 0.826 RESID 14 (W): ----- -0.401 ----- ----- ----- 1.291 RESID 15 (S): ----- -0.066 ----- ----- ----- 1.695 RESID 16 (S): ----- 0.151 ----- ----- ----- -0.031 RESID 17 (F): ----- -0.191 ----- ----- ----- 0.166 RESID 18 (T): ----- 0.087 ----- ----- ----- -0.645 RESID 19 (T): ----- 0.423 ----- ----- ----- -0.229 RESID 20 (G): ----- ----- ----- ----- ----- -0.424 RESID 21 (A): ----- 0.317 ----- ----- ----- 0.342 RESID 22 (S): ----- -0.025 ----- ----- ----- 0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 23 Average Difference: -0.097 +/- 0.288 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: 0.635 ppm Count: 21 Average Difference: -0.233 +/- 0.605 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.227 0.243 RESID 2 (F): H 8.129 8.129 8.280 -0.151 RESID 3 (L): HA 4.027 4.027 3.769 0.258 RESID 3 (L): H 7.971 7.971 8.334 -0.363 RESID 4 (N): HA 4.489 4.489 4.448 0.041 RESID 4 (N): H 8.059 8.059 8.336 -0.277 RESID 5 (S): HA 4.355 4.355 4.237 0.118 RESID 5 (S): H 8.178 8.178 7.735 0.443 RESID 6 (A): HA 4.160 4.160 3.919 0.241 RESID 6 (A): H 8.405 8.405 8.250 0.155 RESID 7 (M): HA 4.240 4.240 4.325 -0.086 RESID 7 (M): H 8.379 8.379 7.390 0.989 RESID 8 (S): HA 4.356 4.356 4.192 0.164 RESID 8 (S): H 8.060 8.060 8.520 -0.460 RESID 9 (S): HA 4.441 4.441 4.227 0.214 RESID 9 (S): H 8.104 8.104 8.360 -0.256 RESID 10 (L): HA 4.235 4.235 4.322 -0.087 RESID 10 (L): H 8.259 8.259 7.590 0.669 RESID 11 (Y): HA 4.415 4.415 4.664 -0.249 RESID 11 (Y): H 8.404 8.404 8.886 -0.482 RESID 12 (S): HA 4.305 4.305 4.399 -0.094 RESID 12 (S): H 8.334 8.334 8.107 0.227 RESID 13 (G): H 8.270 8.270 7.388 0.882 RESID 14 (W): HA 4.531 4.531 4.646 -0.115 RESID 14 (W): H 8.538 8.538 7.640 0.898 RESID 15 (S): HA 4.021 4.021 3.887 0.134 RESID 15 (S): H 8.295 8.295 6.599 1.696 RESID 16 (S): HA 4.297 4.297 4.128 0.169 RESID 16 (S): H 7.974 7.974 8.004 -0.030 RESID 17 (F): HA 4.499 4.499 4.561 -0.062 RESID 17 (F): H 8.081 8.081 7.934 0.147 RESID 18 (T): HA 4.059 4.059 3.921 0.138 RESID 18 (T): H 7.887 7.887 7.565 0.322 RESID 19 (T): HA 4.323 4.323 4.154 0.169 RESID 19 (T): H 7.743 7.743 7.975 -0.232 RESID 20 (G): H 8.031 8.031 8.054 -0.023 RESID 21 (A): HA 4.341 4.341 4.178 0.163 RESID 21 (A): H 7.932 7.932 7.442 0.490 RESID 22 (S): HA 4.446 4.446 4.274 0.172 RESID 22 (S): H 8.111 8.111 7.652 0.459 N HA C CA CB H RESID 3 (L): ----- 0.258 ----- ----- ----- -0.363 RESID 4 (N): ----- 0.041 ----- ----- ----- -0.277 RESID 5 (S): ----- 0.118 ----- ----- ----- 0.443 RESID 6 (A): ----- 0.241 ----- ----- ----- 0.155 RESID 7 (M): ----- -0.086 ----- ----- ----- 0.989 RESID 8 (S): ----- 0.164 ----- ----- ----- -0.460 RESID 9 (S): ----- 0.214 ----- ----- ----- -0.256 RESID 10 (L): ----- -0.087 ----- ----- ----- 0.669 RESID 11 (Y): ----- -0.249 ----- ----- ----- -0.482 RESID 12 (S): ----- -0.094 ----- ----- ----- 0.227 RESID 13 (G): ----- ----- ----- ----- ----- 0.882 RESID 14 (W): ----- -0.115 ----- ----- ----- 0.898 RESID 15 (S): ----- 0.134 ----- ----- ----- 1.696 RESID 16 (S): ----- 0.169 ----- ----- ----- -0.030 RESID 17 (F): ----- -0.062 ----- ----- ----- 0.147 RESID 18 (T): ----- 0.138 ----- ----- ----- 0.322 RESID 19 (T): ----- 0.169 ----- ----- ----- -0.232 RESID 20 (G): ----- ----- ----- ----- ----- -0.023 RESID 21 (A): ----- 0.163 ----- ----- ----- 0.490 RESID 22 (S): ----- 0.172 ----- ----- ----- 0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 23 Average Difference: -0.086 +/- 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: 0.599 ppm Count: 21 Average Difference: -0.243 +/- 0.561 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.254 0.216 RESID 2 (F): H 8.129 8.129 8.074 0.055 RESID 3 (L): HA 4.027 4.027 3.876 0.151 RESID 3 (L): H 7.971 7.971 8.270 -0.299 RESID 4 (N): HA 4.489 4.489 4.498 -0.009 RESID 4 (N): H 8.059 8.059 8.457 -0.398 RESID 5 (S): HA 4.355 4.355 4.241 0.114 RESID 5 (S): H 8.178 8.178 7.501 0.677 RESID 6 (A): HA 4.160 4.160 3.994 0.166 RESID 6 (A): H 8.405 8.405 7.319 1.086 RESID 7 (M): HA 4.240 4.240 4.342 -0.102 RESID 7 (M): H 8.379 8.379 7.424 0.955 RESID 8 (S): HA 4.356 4.356 4.076 0.280 RESID 8 (S): H 8.060 8.060 8.540 -0.480 RESID 9 (S): HA 4.441 4.441 4.153 0.288 RESID 9 (S): H 8.104 8.104 7.904 0.200 RESID 10 (L): HA 4.235 4.235 4.271 -0.036 RESID 10 (L): H 8.259 8.259 7.999 0.260 RESID 11 (Y): HA 4.415 4.415 4.479 -0.064 RESID 11 (Y): H 8.404 8.404 8.868 -0.464 RESID 12 (S): HA 4.305 4.305 4.372 -0.067 RESID 12 (S): H 8.334 8.334 8.384 -0.050 RESID 13 (G): H 8.270 8.270 8.344 -0.074 RESID 14 (W): HA 4.531 4.531 4.921 -0.390 RESID 14 (W): H 8.538 8.538 8.545 -0.007 RESID 15 (S): HA 4.021 4.021 3.926 0.095 RESID 15 (S): H 8.295 8.295 6.888 1.407 RESID 16 (S): HA 4.297 4.297 4.062 0.235 RESID 16 (S): H 7.974 7.974 8.117 -0.143 RESID 17 (F): HA 4.499 4.499 4.696 -0.197 RESID 17 (F): H 8.081 8.081 7.519 0.562 RESID 18 (T): HA 4.059 4.059 3.849 0.210 RESID 18 (T): H 7.887 7.887 7.707 0.180 RESID 19 (T): HA 4.323 4.323 3.886 0.437 RESID 19 (T): H 7.743 7.743 7.859 -0.116 RESID 20 (G): H 8.031 8.031 8.042 -0.011 RESID 21 (A): HA 4.341 4.341 4.152 0.189 RESID 21 (A): H 7.932 7.932 7.169 0.763 RESID 22 (S): HA 4.446 4.446 4.188 0.258 RESID 22 (S): H 8.111 8.111 7.599 0.512 N HA C CA CB H RESID 3 (L): ----- 0.151 ----- ----- ----- -0.299 RESID 4 (N): ----- -0.009 ----- ----- ----- -0.398 RESID 5 (S): ----- 0.114 ----- ----- ----- 0.677 RESID 6 (A): ----- 0.166 ----- ----- ----- 1.086 RESID 7 (M): ----- -0.102 ----- ----- ----- 0.955 RESID 8 (S): ----- 0.280 ----- ----- ----- -0.480 RESID 9 (S): ----- 0.288 ----- ----- ----- 0.200 RESID 10 (L): ----- -0.036 ----- ----- ----- 0.260 RESID 11 (Y): ----- -0.064 ----- ----- ----- -0.464 RESID 12 (S): ----- -0.067 ----- ----- ----- -0.050 RESID 13 (G): ----- ----- ----- ----- ----- -0.074 RESID 14 (W): ----- -0.390 ----- ----- ----- -0.007 RESID 15 (S): ----- 0.095 ----- ----- ----- 1.407 RESID 16 (S): ----- 0.235 ----- ----- ----- -0.143 RESID 17 (F): ----- -0.197 ----- ----- ----- 0.562 RESID 18 (T): ----- 0.210 ----- ----- ----- 0.180 RESID 19 (T): ----- 0.437 ----- ----- ----- -0.116 RESID 20 (G): ----- ----- ----- ----- ----- -0.011 RESID 21 (A): ----- 0.189 ----- ----- ----- 0.763 RESID 22 (S): ----- 0.258 ----- ----- ----- 0.512 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 23 Average Difference: -0.092 +/- 0.230 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: 0.559 ppm Count: 21 Average Difference: -0.220 +/- 0.527 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.301 0.169 RESID 2 (F): H 8.129 8.129 8.368 -0.239 RESID 3 (L): HA 4.027 4.027 3.708 0.319 RESID 3 (L): H 7.971 7.971 8.152 -0.181 RESID 4 (N): HA 4.489 4.489 4.485 0.004 RESID 4 (N): H 8.059 8.059 7.926 0.133 RESID 5 (S): HA 4.355 4.355 4.177 0.178 RESID 5 (S): H 8.178 8.178 8.097 0.081 RESID 6 (A): HA 4.160 4.160 4.045 0.115 RESID 6 (A): H 8.405 8.405 7.555 0.850 RESID 7 (M): HA 4.240 4.240 4.401 -0.161 RESID 7 (M): H 8.379 8.379 7.498 0.881 RESID 8 (S): HA 4.356 4.356 4.128 0.228 RESID 8 (S): H 8.060 8.060 8.700 -0.639 RESID 9 (S): HA 4.441 4.441 4.296 0.145 RESID 9 (S): H 8.104 8.104 8.104 0.000 RESID 10 (L): HA 4.235 4.235 4.326 -0.091 RESID 10 (L): H 8.259 8.259 7.278 0.981 RESID 11 (Y): HA 4.415 4.415 4.876 -0.461 RESID 11 (Y): H 8.404 8.404 9.122 -0.718 RESID 12 (S): HA 4.305 4.305 4.433 -0.128 RESID 12 (S): H 8.334 8.334 8.489 -0.155 RESID 13 (G): H 8.270 8.270 7.771 0.499 RESID 14 (W): HA 4.531 4.531 4.847 -0.316 RESID 14 (W): H 8.538 8.538 7.735 0.803 RESID 15 (S): HA 4.021 4.021 3.912 0.109 RESID 15 (S): H 8.295 8.295 6.528 1.767 RESID 16 (S): HA 4.297 4.297 4.205 0.092 RESID 16 (S): H 7.974 7.974 8.084 -0.110 RESID 17 (F): HA 4.499 4.499 4.635 -0.136 RESID 17 (F): H 8.081 8.081 7.851 0.230 RESID 18 (T): HA 4.059 4.059 3.901 0.158 RESID 18 (T): H 7.887 7.887 8.398 -0.511 RESID 19 (T): HA 4.323 4.323 3.932 0.391 RESID 19 (T): H 7.743 7.743 7.778 -0.035 RESID 20 (G): H 8.031 8.031 8.477 -0.446 RESID 21 (A): HA 4.341 4.341 4.310 0.031 RESID 21 (A): H 7.932 7.932 7.645 0.287 RESID 22 (S): HA 4.446 4.446 4.266 0.180 RESID 22 (S): H 8.111 8.111 7.863 0.248 N HA C CA CB H RESID 3 (L): ----- 0.319 ----- ----- ----- -0.181 RESID 4 (N): ----- 0.004 ----- ----- ----- 0.133 RESID 5 (S): ----- 0.178 ----- ----- ----- 0.081 RESID 6 (A): ----- 0.115 ----- ----- ----- 0.850 RESID 7 (M): ----- -0.161 ----- ----- ----- 0.881 RESID 8 (S): ----- 0.228 ----- ----- ----- -0.639 RESID 9 (S): ----- 0.145 ----- ----- ----- 0.000 RESID 10 (L): ----- -0.091 ----- ----- ----- 0.981 RESID 11 (Y): ----- -0.461 ----- ----- ----- -0.718 RESID 12 (S): ----- -0.128 ----- ----- ----- -0.155 RESID 13 (G): ----- ----- ----- ----- ----- 0.499 RESID 14 (W): ----- -0.316 ----- ----- ----- 0.803 RESID 15 (S): ----- 0.109 ----- ----- ----- 1.767 RESID 16 (S): ----- 0.092 ----- ----- ----- -0.110 RESID 17 (F): ----- -0.136 ----- ----- ----- 0.230 RESID 18 (T): ----- 0.158 ----- ----- ----- -0.511 RESID 19 (T): ----- 0.391 ----- ----- ----- -0.035 RESID 20 (G): ----- ----- ----- ----- ----- -0.446 RESID 21 (A): ----- 0.031 ----- ----- ----- 0.287 RESID 22 (S): ----- 0.180 ----- ----- ----- 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: 0.261 ppm Count: 23 Average Difference: -0.073 +/- 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: 0.625 ppm Count: 21 Average Difference: -0.177 +/- 0.614 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.254 0.216 RESID 2 (F): H 8.129 8.129 8.320 -0.191 RESID 3 (L): HA 4.027 4.027 3.564 0.463 RESID 3 (L): H 7.971 7.971 8.136 -0.165 RESID 4 (N): HA 4.489 4.489 4.413 0.076 RESID 4 (N): H 8.059 8.059 8.534 -0.475 RESID 5 (S): HA 4.355 4.355 4.256 0.099 RESID 5 (S): H 8.178 8.178 7.586 0.592 RESID 6 (A): HA 4.160 4.160 4.052 0.108 RESID 6 (A): H 8.405 8.405 7.673 0.732 RESID 7 (M): HA 4.240 4.240 4.422 -0.182 RESID 7 (M): H 8.379 8.379 7.663 0.716 RESID 8 (S): HA 4.356 4.356 4.147 0.209 RESID 8 (S): H 8.060 8.060 8.843 -0.783 RESID 9 (S): HA 4.441 4.441 4.274 0.167 RESID 9 (S): H 8.104 8.104 7.747 0.357 RESID 10 (L): HA 4.235 4.235 4.201 0.034 RESID 10 (L): H 8.259 8.259 8.325 -0.066 RESID 11 (Y): HA 4.415 4.415 4.579 -0.164 RESID 11 (Y): H 8.404 8.404 8.819 -0.415 RESID 12 (S): HA 4.305 4.305 4.475 -0.170 RESID 12 (S): H 8.334 8.334 8.250 0.084 RESID 13 (G): H 8.270 8.270 7.937 0.333 RESID 14 (W): HA 4.531 4.531 4.708 -0.177 RESID 14 (W): H 8.538 8.538 8.290 0.248 RESID 15 (S): HA 4.021 4.021 3.718 0.303 RESID 15 (S): H 8.295 8.295 6.173 2.122 RESID 16 (S): HA 4.297 4.297 4.185 0.112 RESID 16 (S): H 7.974 7.974 8.108 -0.134 RESID 17 (F): HA 4.499 4.499 4.573 -0.074 RESID 17 (F): H 8.081 8.081 7.778 0.303 RESID 18 (T): HA 4.059 4.059 3.679 0.380 RESID 18 (T): H 7.887 7.887 8.427 -0.540 RESID 19 (T): HA 4.323 4.323 3.771 0.552 RESID 19 (T): H 7.743 7.743 7.644 0.099 RESID 20 (G): H 8.031 8.031 7.929 0.102 RESID 21 (A): HA 4.341 4.341 4.400 -0.059 RESID 21 (A): H 7.932 7.932 7.895 0.037 RESID 22 (S): HA 4.446 4.446 4.300 0.146 RESID 22 (S): H 8.111 8.111 8.048 0.063 N HA C CA CB H RESID 3 (L): ----- 0.463 ----- ----- ----- -0.165 RESID 4 (N): ----- 0.076 ----- ----- ----- -0.475 RESID 5 (S): ----- 0.099 ----- ----- ----- 0.592 RESID 6 (A): ----- 0.108 ----- ----- ----- 0.732 RESID 7 (M): ----- -0.182 ----- ----- ----- 0.716 RESID 8 (S): ----- 0.209 ----- ----- ----- -0.783 RESID 9 (S): ----- 0.167 ----- ----- ----- 0.357 RESID 10 (L): ----- 0.034 ----- ----- ----- -0.066 RESID 11 (Y): ----- -0.164 ----- ----- ----- -0.415 RESID 12 (S): ----- -0.170 ----- ----- ----- 0.084 RESID 13 (G): ----- ----- ----- ----- ----- 0.333 RESID 14 (W): ----- -0.177 ----- ----- ----- 0.248 RESID 15 (S): ----- 0.303 ----- ----- ----- 2.122 RESID 16 (S): ----- 0.112 ----- ----- ----- -0.134 RESID 17 (F): ----- -0.074 ----- ----- ----- 0.303 RESID 18 (T): ----- 0.380 ----- ----- ----- -0.540 RESID 19 (T): ----- 0.552 ----- ----- ----- 0.099 RESID 20 (G): ----- ----- ----- ----- ----- 0.102 RESID 21 (A): ----- -0.059 ----- ----- ----- 0.037 RESID 22 (S): ----- 0.146 ----- ----- ----- 0.063 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 23 Average Difference: -0.135 +/- 0.260 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: 0.606 ppm Count: 21 Average Difference: -0.144 +/- 0.603 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.215 0.255 RESID 2 (F): H 8.129 8.129 8.054 0.075 RESID 3 (L): HA 4.027 4.027 4.154 -0.127 RESID 3 (L): H 7.971 7.971 8.400 -0.429 RESID 4 (N): HA 4.489 4.489 4.515 -0.026 RESID 4 (N): H 8.059 8.059 8.592 -0.533 RESID 5 (S): HA 4.355 4.355 4.228 0.127 RESID 5 (S): H 8.178 8.178 7.724 0.454 RESID 6 (A): HA 4.160 4.160 4.001 0.159 RESID 6 (A): H 8.405 8.405 7.950 0.455 RESID 7 (M): HA 4.240 4.240 4.413 -0.173 RESID 7 (M): H 8.379 8.379 7.551 0.828 RESID 8 (S): HA 4.356 4.356 4.143 0.213 RESID 8 (S): H 8.060 8.060 8.495 -0.435 RESID 9 (S): HA 4.441 4.441 4.267 0.174 RESID 9 (S): H 8.104 8.104 8.347 -0.243 RESID 10 (L): HA 4.235 4.235 4.255 -0.020 RESID 10 (L): H 8.259 8.259 7.736 0.523 RESID 11 (Y): HA 4.415 4.415 4.471 -0.056 RESID 11 (Y): H 8.404 8.404 9.273 -0.869 RESID 12 (S): HA 4.305 4.305 4.345 -0.040 RESID 12 (S): H 8.334 8.334 8.373 -0.039 RESID 13 (G): H 8.270 8.270 7.512 0.758 RESID 14 (W): HA 4.531 4.531 4.926 -0.395 RESID 14 (W): H 8.538 8.538 7.537 1.001 RESID 15 (S): HA 4.021 4.021 3.989 0.032 RESID 15 (S): H 8.295 8.295 6.636 1.659 RESID 16 (S): HA 4.297 4.297 4.200 0.097 RESID 16 (S): H 7.974 7.974 8.064 -0.090 RESID 17 (F): HA 4.499 4.499 4.816 -0.317 RESID 17 (F): H 8.081 8.081 7.969 0.112 RESID 18 (T): HA 4.059 4.059 3.696 0.363 RESID 18 (T): H 7.887 7.887 7.566 0.321 RESID 19 (T): HA 4.323 4.323 3.955 0.368 RESID 19 (T): H 7.743 7.743 7.940 -0.197 RESID 20 (G): H 8.031 8.031 8.604 -0.573 RESID 21 (A): HA 4.341 4.341 4.071 0.270 RESID 21 (A): H 7.932 7.932 7.498 0.434 RESID 22 (S): HA 4.446 4.446 4.155 0.291 RESID 22 (S): H 8.111 8.111 7.714 0.397 N HA C CA CB H RESID 3 (L): ----- -0.127 ----- ----- ----- -0.429 RESID 4 (N): ----- -0.026 ----- ----- ----- -0.533 RESID 5 (S): ----- 0.127 ----- ----- ----- 0.454 RESID 6 (A): ----- 0.159 ----- ----- ----- 0.455 RESID 7 (M): ----- -0.173 ----- ----- ----- 0.828 RESID 8 (S): ----- 0.213 ----- ----- ----- -0.435 RESID 9 (S): ----- 0.174 ----- ----- ----- -0.243 RESID 10 (L): ----- -0.020 ----- ----- ----- 0.523 RESID 11 (Y): ----- -0.056 ----- ----- ----- -0.869 RESID 12 (S): ----- -0.040 ----- ----- ----- -0.039 RESID 13 (G): ----- ----- ----- ----- ----- 0.758 RESID 14 (W): ----- -0.395 ----- ----- ----- 1.001 RESID 15 (S): ----- 0.032 ----- ----- ----- 1.659 RESID 16 (S): ----- 0.097 ----- ----- ----- -0.090 RESID 17 (F): ----- -0.317 ----- ----- ----- 0.112 RESID 18 (T): ----- 0.363 ----- ----- ----- 0.321 RESID 19 (T): ----- 0.368 ----- ----- ----- -0.197 RESID 20 (G): ----- ----- ----- ----- ----- -0.573 RESID 21 (A): ----- 0.270 ----- ----- ----- 0.434 RESID 22 (S): ----- 0.291 ----- ----- ----- 0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 23 Average Difference: -0.060 +/- 0.225 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: 0.618 ppm Count: 21 Average Difference: -0.172 +/- 0.608 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.855 -0.385 RESID 2 (F): H 8.129 8.129 8.320 -0.191 RESID 3 (L): HA 4.027 4.027 3.862 0.165 RESID 3 (L): H 7.971 7.971 8.435 -0.464 RESID 4 (N): HA 4.489 4.489 4.480 0.009 RESID 4 (N): H 8.059 8.059 8.667 -0.608 RESID 5 (S): HA 4.355 4.355 4.169 0.186 RESID 5 (S): H 8.178 8.178 7.751 0.427 RESID 6 (A): HA 4.160 4.160 3.967 0.193 RESID 6 (A): H 8.405 8.405 7.636 0.769 RESID 7 (M): HA 4.240 4.240 4.460 -0.220 RESID 7 (M): H 8.379 8.379 7.577 0.802 RESID 8 (S): HA 4.356 4.356 4.202 0.154 RESID 8 (S): H 8.060 8.060 9.007 -0.947 RESID 9 (S): HA 4.441 4.441 4.244 0.197 RESID 9 (S): H 8.104 8.104 7.988 0.116 RESID 10 (L): HA 4.235 4.235 4.367 -0.132 RESID 10 (L): H 8.259 8.259 8.289 -0.030 RESID 11 (Y): HA 4.415 4.415 4.721 -0.306 RESID 11 (Y): H 8.404 8.404 8.995 -0.591 RESID 12 (S): HA 4.305 4.305 4.248 0.057 RESID 12 (S): H 8.334 8.334 8.106 0.228 RESID 13 (G): H 8.270 8.270 7.399 0.871 RESID 14 (W): HA 4.531 4.531 4.731 -0.200 RESID 14 (W): H 8.538 8.538 7.702 0.836 RESID 15 (S): HA 4.021 4.021 3.906 0.115 RESID 15 (S): H 8.295 8.295 6.737 1.558 RESID 16 (S): HA 4.297 4.297 4.078 0.219 RESID 16 (S): H 7.974 7.974 7.753 0.221 RESID 17 (F): HA 4.499 4.499 4.711 -0.212 RESID 17 (F): H 8.081 8.081 7.528 0.553 RESID 18 (T): HA 4.059 4.059 3.877 0.182 RESID 18 (T): H 7.887 7.887 7.769 0.118 RESID 19 (T): HA 4.323 4.323 4.088 0.235 RESID 19 (T): H 7.743 7.743 8.019 -0.276 RESID 20 (G): H 8.031 8.031 8.246 -0.215 RESID 21 (A): HA 4.341 4.341 3.959 0.382 RESID 21 (A): H 7.932 7.932 7.416 0.516 RESID 22 (S): HA 4.446 4.446 4.260 0.186 RESID 22 (S): H 8.111 8.111 7.757 0.354 N HA C CA CB H RESID 3 (L): ----- 0.165 ----- ----- ----- -0.464 RESID 4 (N): ----- 0.009 ----- ----- ----- -0.608 RESID 5 (S): ----- 0.186 ----- ----- ----- 0.427 RESID 6 (A): ----- 0.193 ----- ----- ----- 0.769 RESID 7 (M): ----- -0.220 ----- ----- ----- 0.802 RESID 8 (S): ----- 0.154 ----- ----- ----- -0.947 RESID 9 (S): ----- 0.197 ----- ----- ----- 0.116 RESID 10 (L): ----- -0.132 ----- ----- ----- -0.030 RESID 11 (Y): ----- -0.306 ----- ----- ----- -0.591 RESID 12 (S): ----- 0.057 ----- ----- ----- 0.228 RESID 13 (G): ----- ----- ----- ----- ----- 0.871 RESID 14 (W): ----- -0.200 ----- ----- ----- 0.836 RESID 15 (S): ----- 0.115 ----- ----- ----- 1.558 RESID 16 (S): ----- 0.219 ----- ----- ----- 0.221 RESID 17 (F): ----- -0.212 ----- ----- ----- 0.553 RESID 18 (T): ----- 0.182 ----- ----- ----- 0.118 RESID 19 (T): ----- 0.235 ----- ----- ----- -0.276 RESID 20 (G): ----- ----- ----- ----- ----- -0.215 RESID 21 (A): ----- 0.382 ----- ----- ----- 0.516 RESID 22 (S): ----- 0.186 ----- ----- ----- 0.354 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: 23 Average Difference: -0.088 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 21 Average Difference: -0.193 +/- 0.606 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.470 4.470 4.570 -0.100 RESID 2 (F): H 8.129 8.129 8.311 -0.182 RESID 3 (L): HA 4.027 4.027 3.383 0.644 RESID 3 (L): H 7.971 7.971 8.280 -0.309 RESID 4 (N): HA 4.489 4.489 4.372 0.117 RESID 4 (N): H 8.059 8.059 8.345 -0.286 RESID 5 (S): HA 4.355 4.355 4.079 0.276 RESID 5 (S): H 8.178 8.178 8.158 0.020 RESID 6 (A): HA 4.160 4.160 3.913 0.247 RESID 6 (A): H 8.405 8.405 7.348 1.057 RESID 7 (M): HA 4.240 4.240 4.168 0.072 RESID 7 (M): H 8.379 8.379 7.650 0.729 RESID 8 (S): HA 4.356 4.356 4.097 0.259 RESID 8 (S): H 8.060 8.060 8.485 -0.425 RESID 9 (S): HA 4.441 4.441 4.166 0.275 RESID 9 (S): H 8.104 8.104 8.137 -0.033 RESID 10 (L): HA 4.235 4.235 4.272 -0.037 RESID 10 (L): H 8.259 8.259 7.842 0.417 RESID 11 (Y): HA 4.415 4.415 4.627 -0.212 RESID 11 (Y): H 8.404 8.404 9.148 -0.744 RESID 12 (S): HA 4.305 4.305 4.297 0.008 RESID 12 (S): H 8.334 8.334 8.319 0.015 RESID 13 (G): H 8.270 8.270 7.805 0.465 RESID 14 (W): HA 4.531 4.531 4.827 -0.296 RESID 14 (W): H 8.538 8.538 7.542 0.996 RESID 15 (S): HA 4.021 4.021 3.874 0.147 RESID 15 (S): H 8.295 8.295 6.683 1.612 RESID 16 (S): HA 4.297 4.297 4.103 0.194 RESID 16 (S): H 7.974 7.974 7.844 0.130 RESID 17 (F): HA 4.499 4.499 4.737 -0.238 RESID 17 (F): H 8.081 8.081 7.797 0.284 RESID 18 (T): HA 4.059 4.059 4.003 0.056 RESID 18 (T): H 7.887 7.887 8.437 -0.550 RESID 19 (T): HA 4.323 4.323 3.992 0.331 RESID 19 (T): H 7.743 7.743 8.154 -0.411 RESID 20 (G): H 8.031 8.031 8.417 -0.386 RESID 21 (A): HA 4.341 4.341 4.221 0.120 RESID 21 (A): H 7.932 7.932 7.532 0.400 RESID 22 (S): HA 4.446 4.446 4.141 0.305 RESID 22 (S): H 8.111 8.111 7.750 0.361 N HA C CA CB H RESID 3 (L): ----- 0.644 ----- ----- ----- -0.309 RESID 4 (N): ----- 0.117 ----- ----- ----- -0.286 RESID 5 (S): ----- 0.276 ----- ----- ----- 0.020 RESID 6 (A): ----- 0.247 ----- ----- ----- 1.057 RESID 7 (M): ----- 0.072 ----- ----- ----- 0.729 RESID 8 (S): ----- 0.259 ----- ----- ----- -0.425 RESID 9 (S): ----- 0.275 ----- ----- ----- -0.033 RESID 10 (L): ----- -0.037 ----- ----- ----- 0.417 RESID 11 (Y): ----- -0.212 ----- ----- ----- -0.744 RESID 12 (S): ----- 0.008 ----- ----- ----- 0.015 RESID 13 (G): ----- ----- ----- ----- ----- 0.465 RESID 14 (W): ----- -0.296 ----- ----- ----- 0.996 RESID 15 (S): ----- 0.147 ----- ----- ----- 1.612 RESID 16 (S): ----- 0.194 ----- ----- ----- 0.130 RESID 17 (F): ----- -0.238 ----- ----- ----- 0.284 RESID 18 (T): ----- 0.056 ----- ----- ----- -0.550 RESID 19 (T): ----- 0.331 ----- ----- ----- -0.411 RESID 20 (G): ----- ----- ----- ----- ----- -0.386 RESID 21 (A): ----- 0.120 ----- ----- ----- 0.400 RESID 22 (S): ----- 0.305 ----- ----- ----- 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: 0.292 ppm Count: 23 Average Difference: -0.131 +/- 0.267 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: 0.601 ppm Count: 21 Average Difference: -0.150 +/- 0.596 ppm