For BMRB entry 19587: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.037 -3.350 RESID 5 (D): HA 5.080 5.080 4.867 0.213 RESID 5 (D): CA 51.056 51.056 53.399 -2.343 RESID 5 (D): CB 42.829 42.829 43.296 -0.467 RESID 5 (D): H 7.814 7.814 8.562 -0.748 RESID 6 (P): HA 4.415 4.415 4.395 0.020 RESID 6 (P): CA 64.501 64.501 65.139 -0.638 RESID 6 (P): CB 32.355 32.355 31.900 0.455 RESID 7 (R): HA 4.266 4.266 4.422 -0.156 RESID 7 (R): CA 56.657 56.657 57.360 -0.703 RESID 7 (R): CB 29.732 29.732 30.176 -0.444 RESID 7 (R): H 8.321 8.321 7.921 0.400 RESID 8 (C): HA 4.493 4.493 4.412 0.081 RESID 8 (C): CA 57.016 57.016 61.570 -4.554 RESID 8 (C): CB 41.732 41.732 26.608 15.124 RESID 8 (C): H 7.948 7.948 8.405 -0.457 RESID 9 (N): N 120.284 120.284 118.604 1.680 RESID 9 (N): HA 4.561 4.561 4.458 0.103 RESID 9 (N): CA 53.789 53.789 57.059 -3.270 RESID 9 (N): CB 38.688 38.688 38.884 -0.196 RESID 9 (N): H 8.460 8.460 8.567 -0.107 RESID 10 (Y): N 119.061 119.061 115.489 3.572 RESID 10 (Y): HA 4.395 4.395 4.513 -0.118 RESID 10 (Y): CA 58.715 58.715 60.227 -1.512 RESID 10 (Y): CB 38.408 38.408 38.597 -0.189 RESID 10 (Y): H 7.864 7.864 8.147 -0.283 RESID 11 (D): N 119.240 119.240 119.055 0.185 RESID 11 (D): HA 4.436 4.436 4.628 -0.192 RESID 11 (D): CA 54.506 54.506 55.973 -1.467 RESID 11 (D): CB 40.500 40.500 42.296 -1.796 RESID 11 (D): H 8.120 8.120 7.818 0.302 RESID 12 (H): N 116.534 116.534 117.808 -1.274 RESID 12 (H): HA 4.995 4.995 4.982 0.013 RESID 12 (H): CA 53.681 53.681 53.922 -0.241 RESID 12 (H): CB 28.583 28.583 30.262 -1.679 RESID 12 (H): H 8.023 8.023 8.869 -0.846 RESID 13 (P): HA 4.460 4.460 4.415 0.045 RESID 13 (P): CA 64.157 64.157 64.632 -0.475 RESID 13 (P): CB 32.025 32.025 31.859 0.166 RESID 14 (E): N 120.668 120.668 117.698 2.970 RESID 14 (E): HA 4.386 4.386 4.127 0.259 RESID 14 (E): CA 56.480 56.480 57.712 -1.232 RESID 14 (E): CB 29.607 29.607 29.481 0.126 RESID 14 (E): H 9.090 9.090 8.802 0.288 N HA C CA CB H RESID 6 (P): ----- 0.020 ----- -0.638 0.455 ----- RESID 7 (R): ----- -0.156 ----- -0.703 -0.444 0.400 RESID 8 (C): ----- 0.081 ----- -4.554 15.124 -0.457 RESID 9 (N): 1.680 0.103 ----- -3.270 -0.196 -0.107 RESID 10 (Y): 3.572 -0.118 ----- -1.512 -0.189 -0.283 RESID 11 (D): 0.185 -0.192 ----- -1.467 -1.796 0.302 RESID 12 (H): -1.274 0.013 ----- -0.241 -1.679 -0.846 RESID 13 (P): ----- 0.045 ----- -0.475 0.166 ----- RESID 14 (E): 2.970 0.259 ----- -1.232 0.126 0.288 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 6 Average Difference: -0.630 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 10 Average Difference: -0.027 +/- 0.149 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: 2.099 ppm Count: 10 Average Difference: 1.644 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 4.853 ppm Count: 10 Average Difference: -1.110 +/- 4.980 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 8 Average Difference: 0.181 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.074 -3.387 RESID 5 (D): HA 5.080 5.080 4.934 0.146 RESID 5 (D): CA 51.056 51.056 52.753 -1.697 RESID 5 (D): CB 42.829 42.829 43.250 -0.421 RESID 5 (D): H 7.814 7.814 8.404 -0.590 RESID 6 (P): HA 4.415 4.415 4.440 -0.025 RESID 6 (P): CA 64.501 64.501 65.207 -0.706 RESID 6 (P): CB 32.355 32.355 31.775 0.580 RESID 7 (R): HA 4.266 4.266 4.302 -0.036 RESID 7 (R): CA 56.657 56.657 57.814 -1.157 RESID 7 (R): CB 29.732 29.732 30.154 -0.422 RESID 7 (R): H 8.321 8.321 8.096 0.225 RESID 8 (C): HA 4.493 4.493 4.726 -0.234 RESID 8 (C): CA 57.016 57.016 59.592 -2.576 RESID 8 (C): CB 41.732 41.732 28.976 12.756 RESID 8 (C): H 7.948 7.948 8.359 -0.411 RESID 9 (N): N 120.284 120.284 119.212 1.072 RESID 9 (N): HA 4.561 4.561 4.516 0.045 RESID 9 (N): CA 53.789 53.789 56.913 -3.124 RESID 9 (N): CB 38.688 38.688 39.009 -0.321 RESID 9 (N): H 8.460 8.460 9.089 -0.629 RESID 10 (Y): N 119.061 119.061 117.265 1.796 RESID 10 (Y): HA 4.395 4.395 4.497 -0.102 RESID 10 (Y): CA 58.715 58.715 60.495 -1.780 RESID 10 (Y): CB 38.408 38.408 38.569 -0.161 RESID 10 (Y): H 7.864 7.864 7.911 -0.047 RESID 11 (D): N 119.240 119.240 118.362 0.878 RESID 11 (D): HA 4.436 4.436 4.643 -0.207 RESID 11 (D): CA 54.506 54.506 55.916 -1.410 RESID 11 (D): CB 40.500 40.500 41.726 -1.226 RESID 11 (D): H 8.120 8.120 8.201 -0.081 RESID 12 (H): N 116.534 116.534 118.374 -1.840 RESID 12 (H): HA 4.995 4.995 4.977 0.018 RESID 12 (H): CA 53.681 53.681 53.686 -0.005 RESID 12 (H): CB 28.583 28.583 29.882 -1.299 RESID 12 (H): H 8.023 8.023 8.704 -0.681 RESID 13 (P): HA 4.460 4.460 4.398 0.062 RESID 13 (P): CA 64.157 64.157 64.401 -0.244 RESID 13 (P): CB 32.025 32.025 32.151 -0.126 RESID 14 (E): N 120.668 120.668 118.775 1.893 RESID 14 (E): HA 4.386 4.386 4.068 0.318 RESID 14 (E): CA 56.480 56.480 57.846 -1.367 RESID 14 (E): CB 29.607 29.607 29.286 0.321 RESID 14 (E): H 9.090 9.090 8.832 0.258 N HA C CA CB H RESID 6 (P): ----- -0.025 ----- -0.706 0.580 ----- RESID 7 (R): ----- -0.036 ----- -1.157 -0.422 0.225 RESID 8 (C): ----- -0.234 ----- -2.576 12.756 -0.411 RESID 9 (N): 1.072 0.045 ----- -3.124 -0.321 -0.629 RESID 10 (Y): 1.796 -0.102 ----- -1.780 -0.161 -0.047 RESID 11 (D): 0.878 -0.207 ----- -1.410 -1.226 -0.081 RESID 12 (H): -1.840 0.018 ----- -0.005 -1.299 -0.681 RESID 13 (P): ----- 0.062 ----- -0.244 -0.126 ----- RESID 14 (E): 1.893 0.318 ----- -1.367 0.321 0.258 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 6 Average Difference: -0.069 +/- 2.171 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 10 Average Difference: 0.001 +/- 0.163 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: 1.679 ppm Count: 10 Average Difference: 1.407 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 4.085 ppm Count: 10 Average Difference: -0.968 +/- 4.183 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 8 Average Difference: 0.244 +/- 0.383 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.611 -2.924 RESID 5 (D): HA 5.080 5.080 5.111 -0.031 RESID 5 (D): CA 51.056 51.056 51.964 -0.908 RESID 5 (D): CB 42.829 42.829 42.329 0.500 RESID 5 (D): H 7.814 7.814 7.637 0.177 RESID 6 (P): HA 4.415 4.415 4.524 -0.109 RESID 6 (P): CA 64.501 64.501 64.894 -0.393 RESID 6 (P): CB 32.355 32.355 32.126 0.229 RESID 7 (R): HA 4.266 4.266 4.183 0.083 RESID 7 (R): CA 56.657 56.657 58.540 -1.883 RESID 7 (R): CB 29.732 29.732 29.392 0.340 RESID 7 (R): H 8.321 8.321 8.579 -0.258 RESID 8 (C): HA 4.493 4.493 4.612 -0.119 RESID 8 (C): CA 57.016 57.016 60.362 -3.346 RESID 8 (C): CB 41.732 41.732 27.408 14.324 RESID 8 (C): H 7.948 7.948 8.697 -0.749 RESID 9 (N): N 120.284 120.284 120.169 0.115 RESID 9 (N): HA 4.561 4.561 4.452 0.109 RESID 9 (N): CA 53.789 53.789 56.331 -2.542 RESID 9 (N): CB 38.688 38.688 38.540 0.148 RESID 9 (N): H 8.460 8.460 8.698 -0.238 RESID 10 (Y): N 119.061 119.061 119.486 -0.425 RESID 10 (Y): HA 4.395 4.395 4.474 -0.079 RESID 10 (Y): CA 58.715 58.715 60.664 -1.950 RESID 10 (Y): CB 38.408 38.408 38.886 -0.478 RESID 10 (Y): H 7.864 7.864 8.098 -0.234 RESID 11 (D): N 119.240 119.240 118.100 1.140 RESID 11 (D): HA 4.436 4.436 4.383 0.053 RESID 11 (D): CA 54.506 54.506 56.418 -1.912 RESID 11 (D): CB 40.500 40.500 42.474 -1.974 RESID 11 (D): H 8.120 8.120 7.934 0.186 RESID 12 (H): N 116.534 116.534 117.816 -1.282 RESID 12 (H): HA 4.995 4.995 4.960 0.035 RESID 12 (H): CA 53.681 53.681 53.828 -0.146 RESID 12 (H): CB 28.583 28.583 30.085 -1.502 RESID 12 (H): H 8.023 8.023 8.605 -0.582 RESID 13 (P): HA 4.460 4.460 4.454 0.006 RESID 13 (P): CA 64.157 64.157 64.429 -0.272 RESID 13 (P): CB 32.025 32.025 31.912 0.114 RESID 14 (E): N 120.668 120.668 119.246 1.422 RESID 14 (E): HA 4.386 4.386 4.089 0.297 RESID 14 (E): CA 56.480 56.480 57.799 -1.319 RESID 14 (E): CB 29.607 29.607 29.505 0.102 RESID 14 (E): H 9.090 9.090 8.695 0.395 N HA C CA CB H RESID 6 (P): ----- -0.109 ----- -0.393 0.229 ----- RESID 7 (R): ----- 0.083 ----- -1.883 0.340 -0.258 RESID 8 (C): ----- -0.119 ----- -3.346 14.324 -0.749 RESID 9 (N): 0.115 0.109 ----- -2.542 0.148 -0.238 RESID 10 (Y): -0.425 -0.079 ----- -1.950 -0.478 -0.234 RESID 11 (D): 1.140 0.053 ----- -1.912 -1.974 0.186 RESID 12 (H): -1.282 0.035 ----- -0.146 -1.502 -0.582 RESID 13 (P): ----- 0.006 ----- -0.272 0.114 ----- RESID 14 (E): 1.422 0.297 ----- -1.319 0.102 0.395 DATA CS_STAT_INFO N RMS: 1.512 ppm Count: 6 Average Difference: 0.326 +/- 1.617 ppm DATA CS_STAT_INFO HA RMS: 0.120 ppm Count: 10 Average Difference: -0.024 +/- 0.124 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: 1.774 ppm Count: 10 Average Difference: 1.467 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 4.605 ppm Count: 10 Average Difference: -1.180 +/- 4.692 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 8 Average Difference: 0.163 +/- 0.394 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.944 -3.257 RESID 5 (D): HA 5.080 5.080 5.062 0.018 RESID 5 (D): CA 51.056 51.056 52.218 -1.161 RESID 5 (D): CB 42.829 42.829 43.958 -1.129 RESID 5 (D): H 7.814 7.814 8.207 -0.393 RESID 6 (P): HA 4.415 4.415 4.361 0.054 RESID 6 (P): CA 64.501 64.501 64.957 -0.456 RESID 6 (P): CB 32.355 32.355 32.172 0.183 RESID 7 (R): HA 4.266 4.266 4.362 -0.096 RESID 7 (R): CA 56.657 56.657 57.746 -1.089 RESID 7 (R): CB 29.732 29.732 30.015 -0.283 RESID 7 (R): H 8.321 8.321 8.400 -0.079 RESID 8 (C): HA 4.493 4.493 4.309 0.184 RESID 8 (C): CA 57.016 57.016 62.997 -5.981 RESID 8 (C): CB 41.732 41.732 26.076 15.656 RESID 8 (C): H 7.948 7.948 8.196 -0.248 RESID 9 (N): N 120.284 120.284 117.349 2.935 RESID 9 (N): HA 4.561 4.561 4.508 0.053 RESID 9 (N): CA 53.789 53.789 56.384 -2.595 RESID 9 (N): CB 38.688 38.688 38.316 0.372 RESID 9 (N): H 8.460 8.460 8.346 0.114 RESID 10 (Y): N 119.061 119.061 117.817 1.244 RESID 10 (Y): HA 4.395 4.395 4.437 -0.042 RESID 10 (Y): CA 58.715 58.715 61.036 -2.321 RESID 10 (Y): CB 38.408 38.408 38.680 -0.272 RESID 10 (Y): H 7.864 7.864 8.582 -0.718 RESID 11 (D): N 119.240 119.240 118.536 0.704 RESID 11 (D): HA 4.436 4.436 4.594 -0.158 RESID 11 (D): CA 54.506 54.506 56.436 -1.930 RESID 11 (D): CB 40.500 40.500 42.168 -1.668 RESID 11 (D): H 8.120 8.120 7.795 0.325 RESID 12 (H): N 116.534 116.534 117.519 -0.985 RESID 12 (H): HA 4.995 4.995 4.931 0.064 RESID 12 (H): CA 53.681 53.681 53.450 0.231 RESID 12 (H): CB 28.583 28.583 30.087 -1.504 RESID 12 (H): H 8.023 8.023 8.606 -0.583 RESID 13 (P): HA 4.460 4.460 4.362 0.098 RESID 13 (P): CA 64.157 64.157 64.154 0.003 RESID 13 (P): CB 32.025 32.025 32.000 0.025 RESID 14 (E): N 120.668 120.668 118.360 2.308 RESID 14 (E): HA 4.386 4.386 4.164 0.222 RESID 14 (E): CA 56.480 56.480 56.997 -0.517 RESID 14 (E): CB 29.607 29.607 29.657 -0.050 RESID 14 (E): H 9.090 9.090 8.330 0.760 N HA C CA CB H RESID 6 (P): ----- 0.054 ----- -0.456 0.183 ----- RESID 7 (R): ----- -0.096 ----- -1.089 -0.283 -0.079 RESID 8 (C): ----- 0.184 ----- -5.981 15.656 -0.248 RESID 9 (N): 2.935 0.053 ----- -2.595 0.372 0.114 RESID 10 (Y): 1.244 -0.042 ----- -2.321 -0.272 -0.718 RESID 11 (D): 0.704 -0.158 ----- -1.930 -1.668 0.325 RESID 12 (H): -0.985 0.064 ----- 0.231 -1.504 -0.583 RESID 13 (P): ----- 0.098 ----- 0.003 0.025 ----- RESID 14 (E): 2.308 0.222 ----- -0.517 -0.050 0.760 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 6 Average Difference: -0.491 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 10 Average Difference: -0.040 +/- 0.117 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: 2.339 ppm Count: 10 Average Difference: 1.582 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 5.017 ppm Count: 10 Average Difference: -1.133 +/- 5.152 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 8 Average Difference: 0.103 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 124.856 -2.169 RESID 5 (D): HA 5.080 5.080 4.892 0.188 RESID 5 (D): CA 51.056 51.056 53.401 -2.345 RESID 5 (D): CB 42.829 42.829 42.580 0.249 RESID 5 (D): H 7.814 7.814 8.416 -0.602 RESID 6 (P): HA 4.415 4.415 4.292 0.123 RESID 6 (P): CA 64.501 64.501 65.092 -0.591 RESID 6 (P): CB 32.355 32.355 31.853 0.502 RESID 7 (R): HA 4.266 4.266 4.479 -0.213 RESID 7 (R): CA 56.657 56.657 58.165 -1.508 RESID 7 (R): CB 29.732 29.732 30.381 -0.649 RESID 7 (R): H 8.321 8.321 8.005 0.316 RESID 8 (C): HA 4.493 4.493 4.348 0.145 RESID 8 (C): CA 57.016 57.016 62.033 -5.018 RESID 8 (C): CB 41.732 41.732 27.154 14.578 RESID 8 (C): H 7.948 7.948 8.130 -0.182 RESID 9 (N): N 120.284 120.284 119.184 1.100 RESID 9 (N): HA 4.561 4.561 4.484 0.077 RESID 9 (N): CA 53.789 53.789 56.056 -2.267 RESID 9 (N): CB 38.688 38.688 38.842 -0.154 RESID 9 (N): H 8.460 8.460 8.952 -0.492 RESID 10 (Y): N 119.061 119.061 117.601 1.460 RESID 10 (Y): HA 4.395 4.395 4.486 -0.091 RESID 10 (Y): CA 58.715 58.715 60.446 -1.731 RESID 10 (Y): CB 38.408 38.408 38.822 -0.414 RESID 10 (Y): H 7.864 7.864 7.924 -0.060 RESID 11 (D): N 119.240 119.240 118.281 0.959 RESID 11 (D): HA 4.436 4.436 4.188 0.248 RESID 11 (D): CA 54.506 54.506 55.260 -0.754 RESID 11 (D): CB 40.500 40.500 41.745 -1.245 RESID 11 (D): H 8.120 8.120 7.612 0.508 RESID 12 (H): N 116.534 116.534 118.616 -2.082 RESID 12 (H): HA 4.995 4.995 4.913 0.082 RESID 12 (H): CA 53.681 53.681 53.298 0.383 RESID 12 (H): CB 28.583 28.583 29.735 -1.152 RESID 12 (H): H 8.023 8.023 8.874 -0.851 RESID 13 (P): HA 4.460 4.460 4.346 0.114 RESID 13 (P): CA 64.157 64.157 64.672 -0.515 RESID 13 (P): CB 32.025 32.025 32.008 0.017 RESID 14 (E): N 120.668 120.668 118.008 2.660 RESID 14 (E): HA 4.386 4.386 4.124 0.262 RESID 14 (E): CA 56.480 56.480 57.273 -0.793 RESID 14 (E): CB 29.607 29.607 29.785 -0.178 RESID 14 (E): H 9.090 9.090 8.805 0.285 N HA C CA CB H RESID 6 (P): ----- 0.123 ----- -0.591 0.502 ----- RESID 7 (R): ----- -0.213 ----- -1.508 -0.649 0.316 RESID 8 (C): ----- 0.145 ----- -5.018 14.578 -0.182 RESID 9 (N): 1.100 0.077 ----- -2.267 -0.154 -0.492 RESID 10 (Y): 1.460 -0.091 ----- -1.731 -0.414 -0.060 RESID 11 (D): 0.959 0.248 ----- -0.754 -1.245 0.508 RESID 12 (H): -2.082 0.082 ----- 0.383 -1.152 -0.851 RESID 13 (P): ----- 0.114 ----- -0.515 0.017 ----- RESID 14 (E): 2.660 0.262 ----- -0.793 -0.178 0.285 DATA CS_STAT_INFO N RMS: 1.843 ppm Count: 6 Average Difference: -0.321 +/- 1.988 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 10 Average Difference: -0.093 +/- 0.147 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: 2.075 ppm Count: 10 Average Difference: 1.514 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 4.651 ppm Count: 10 Average Difference: -1.155 +/- 4.749 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 8 Average Difference: 0.135 +/- 0.487 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.894 -4.207 RESID 5 (D): HA 5.080 5.080 4.869 0.211 RESID 5 (D): CA 51.056 51.056 53.751 -2.695 RESID 5 (D): CB 42.829 42.829 42.507 0.322 RESID 5 (D): H 7.814 7.814 8.506 -0.692 RESID 6 (P): HA 4.415 4.415 4.350 0.065 RESID 6 (P): CA 64.501 64.501 65.222 -0.722 RESID 6 (P): CB 32.355 32.355 31.757 0.598 RESID 7 (R): HA 4.266 4.266 4.489 -0.224 RESID 7 (R): CA 56.657 56.657 55.962 0.695 RESID 7 (R): CB 29.732 29.732 29.953 -0.221 RESID 7 (R): H 8.321 8.321 8.446 -0.125 RESID 8 (C): HA 4.493 4.493 4.695 -0.202 RESID 8 (C): CA 57.016 57.016 59.511 -2.495 RESID 8 (C): CB 41.732 41.732 28.324 13.408 RESID 8 (C): H 7.948 7.948 8.524 -0.576 RESID 9 (N): N 120.284 120.284 119.516 0.768 RESID 9 (N): HA 4.561 4.561 4.428 0.133 RESID 9 (N): CA 53.789 53.789 56.671 -2.882 RESID 9 (N): CB 38.688 38.688 38.775 -0.087 RESID 9 (N): H 8.460 8.460 9.057 -0.597 RESID 10 (Y): N 119.061 119.061 115.056 4.005 RESID 10 (Y): HA 4.395 4.395 4.538 -0.143 RESID 10 (Y): CA 58.715 58.715 59.980 -1.265 RESID 10 (Y): CB 38.408 38.408 38.535 -0.127 RESID 10 (Y): H 7.864 7.864 8.278 -0.414 RESID 11 (D): N 119.240 119.240 119.003 0.237 RESID 11 (D): HA 4.436 4.436 4.645 -0.209 RESID 11 (D): CA 54.506 54.506 55.746 -1.240 RESID 11 (D): CB 40.500 40.500 41.680 -1.180 RESID 11 (D): H 8.120 8.120 7.654 0.466 RESID 12 (H): N 116.534 116.534 117.757 -1.223 RESID 12 (H): HA 4.995 4.995 4.923 0.072 RESID 12 (H): CA 53.681 53.681 53.502 0.179 RESID 12 (H): CB 28.583 28.583 29.351 -0.768 RESID 12 (H): H 8.023 8.023 8.753 -0.730 RESID 13 (P): HA 4.460 4.460 4.331 0.129 RESID 13 (P): CA 64.157 64.157 64.874 -0.717 RESID 13 (P): CB 32.025 32.025 31.958 0.067 RESID 14 (E): N 120.668 120.668 117.353 3.315 RESID 14 (E): HA 4.386 4.386 4.179 0.207 RESID 14 (E): CA 56.480 56.480 57.192 -0.712 RESID 14 (E): CB 29.607 29.607 29.569 0.038 RESID 14 (E): H 9.090 9.090 8.918 0.172 N HA C CA CB H RESID 6 (P): ----- 0.065 ----- -0.722 0.598 ----- RESID 7 (R): ----- -0.224 ----- 0.695 -0.221 -0.125 RESID 8 (C): ----- -0.202 ----- -2.495 13.408 -0.576 RESID 9 (N): 0.768 0.133 ----- -2.882 -0.087 -0.597 RESID 10 (Y): 4.005 -0.143 ----- -1.265 -0.127 -0.414 RESID 11 (D): 0.237 -0.209 ----- -1.240 -1.180 0.466 RESID 12 (H): -1.223 0.072 ----- 0.179 -0.768 -0.730 RESID 13 (P): ----- 0.129 ----- -0.717 0.067 ----- RESID 14 (E): 3.315 0.207 ----- -0.712 0.038 0.172 DATA CS_STAT_INFO N RMS: 2.795 ppm Count: 6 Average Difference: -0.482 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 10 Average Difference: -0.004 +/- 0.178 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: 1.643 ppm Count: 10 Average Difference: 1.185 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 4.270 ppm Count: 10 Average Difference: -1.205 +/- 4.318 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 8 Average Difference: 0.312 +/- 0.440 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.200 -2.513 RESID 5 (D): HA 5.080 5.080 4.988 0.092 RESID 5 (D): CA 51.056 51.056 51.965 -0.909 RESID 5 (D): CB 42.829 42.829 43.256 -0.427 RESID 5 (D): H 7.814 7.814 8.126 -0.312 RESID 6 (P): HA 4.415 4.415 4.407 0.008 RESID 6 (P): CA 64.501 64.501 64.819 -0.318 RESID 6 (P): CB 32.355 32.355 32.033 0.322 RESID 7 (R): HA 4.266 4.266 4.531 -0.265 RESID 7 (R): CA 56.657 56.657 57.584 -0.927 RESID 7 (R): CB 29.732 29.732 30.219 -0.487 RESID 7 (R): H 8.321 8.321 8.405 -0.084 RESID 8 (C): HA 4.493 4.493 4.376 0.117 RESID 8 (C): CA 57.016 57.016 62.234 -5.218 RESID 8 (C): CB 41.732 41.732 26.062 15.670 RESID 8 (C): H 7.948 7.948 7.769 0.179 RESID 9 (N): N 120.284 120.284 117.360 2.924 RESID 9 (N): HA 4.561 4.561 4.530 0.031 RESID 9 (N): CA 53.789 53.789 55.704 -1.915 RESID 9 (N): CB 38.688 38.688 38.397 0.291 RESID 9 (N): H 8.460 8.460 8.605 -0.145 RESID 10 (Y): N 119.061 119.061 117.754 1.307 RESID 10 (Y): HA 4.395 4.395 4.466 -0.071 RESID 10 (Y): CA 58.715 58.715 60.863 -2.148 RESID 10 (Y): CB 38.408 38.408 38.876 -0.468 RESID 10 (Y): H 7.864 7.864 8.490 -0.626 RESID 11 (D): N 119.240 119.240 118.752 0.488 RESID 11 (D): HA 4.436 4.436 4.661 -0.225 RESID 11 (D): CA 54.506 54.506 56.334 -1.828 RESID 11 (D): CB 40.500 40.500 42.743 -2.243 RESID 11 (D): H 8.120 8.120 7.751 0.369 RESID 12 (H): N 116.534 116.534 118.094 -1.560 RESID 12 (H): HA 4.995 4.995 5.030 -0.035 RESID 12 (H): CA 53.681 53.681 53.983 -0.302 RESID 12 (H): CB 28.583 28.583 30.010 -1.427 RESID 12 (H): H 8.023 8.023 8.801 -0.778 RESID 13 (P): HA 4.460 4.460 4.310 0.150 RESID 13 (P): CA 64.157 64.157 65.186 -1.028 RESID 13 (P): CB 32.025 32.025 31.685 0.340 RESID 14 (E): N 120.668 120.668 116.853 3.815 RESID 14 (E): HA 4.386 4.386 4.131 0.255 RESID 14 (E): CA 56.480 56.480 57.693 -1.213 RESID 14 (E): CB 29.607 29.607 29.528 0.079 RESID 14 (E): H 9.090 9.090 8.827 0.263 N HA C CA CB H RESID 6 (P): ----- 0.008 ----- -0.318 0.322 ----- RESID 7 (R): ----- -0.265 ----- -0.927 -0.487 -0.084 RESID 8 (C): ----- 0.117 ----- -5.218 15.670 0.179 RESID 9 (N): 2.924 0.031 ----- -1.915 0.291 -0.145 RESID 10 (Y): 1.307 -0.071 ----- -2.148 -0.468 -0.626 RESID 11 (D): 0.488 -0.225 ----- -1.828 -2.243 0.369 RESID 12 (H): -1.560 -0.035 ----- -0.302 -1.427 -0.778 RESID 13 (P): ----- 0.150 ----- -1.028 0.340 ----- RESID 14 (E): 3.815 0.255 ----- -1.213 0.079 0.263 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 6 Average Difference: -0.743 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 10 Average Difference: -0.006 +/- 0.162 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: 2.080 ppm Count: 10 Average Difference: 1.581 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 5.035 ppm Count: 10 Average Difference: -1.165 +/- 5.164 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 8 Average Difference: 0.142 +/- 0.414 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 127.138 -4.451 RESID 5 (D): HA 5.080 5.080 4.925 0.155 RESID 5 (D): CA 51.056 51.056 53.646 -2.590 RESID 5 (D): CB 42.829 42.829 42.367 0.462 RESID 5 (D): H 7.814 7.814 8.192 -0.378 RESID 6 (P): HA 4.415 4.415 4.252 0.163 RESID 6 (P): CA 64.501 64.501 65.338 -0.837 RESID 6 (P): CB 32.355 32.355 31.950 0.405 RESID 7 (R): HA 4.266 4.266 4.372 -0.106 RESID 7 (R): CA 56.657 56.657 57.984 -1.327 RESID 7 (R): CB 29.732 29.732 29.581 0.151 RESID 7 (R): H 8.321 8.321 8.498 -0.177 RESID 8 (C): HA 4.493 4.493 4.425 0.068 RESID 8 (C): CA 57.016 57.016 61.523 -4.506 RESID 8 (C): CB 41.732 41.732 26.572 15.160 RESID 8 (C): H 7.948 7.948 8.635 -0.687 RESID 9 (N): N 120.284 120.284 118.972 1.312 RESID 9 (N): HA 4.561 4.561 4.360 0.201 RESID 9 (N): CA 53.789 53.789 56.744 -2.955 RESID 9 (N): CB 38.688 38.688 38.722 -0.034 RESID 9 (N): H 8.460 8.460 8.624 -0.164 RESID 10 (Y): N 119.061 119.061 115.374 3.687 RESID 10 (Y): HA 4.395 4.395 4.494 -0.099 RESID 10 (Y): CA 58.715 58.715 60.474 -1.759 RESID 10 (Y): CB 38.408 38.408 38.670 -0.263 RESID 10 (Y): H 7.864 7.864 7.999 -0.135 RESID 11 (D): N 119.240 119.240 119.356 -0.116 RESID 11 (D): HA 4.436 4.436 4.597 -0.161 RESID 11 (D): CA 54.506 54.506 56.464 -1.958 RESID 11 (D): CB 40.500 40.500 41.915 -1.415 RESID 11 (D): H 8.120 8.120 7.880 0.240 RESID 12 (H): N 116.534 116.534 116.527 0.007 RESID 12 (H): HA 4.995 4.995 4.922 0.073 RESID 12 (H): CA 53.681 53.681 53.861 -0.180 RESID 12 (H): CB 28.583 28.583 29.641 -1.058 RESID 12 (H): H 8.023 8.023 8.637 -0.614 RESID 13 (P): HA 4.460 4.460 4.347 0.113 RESID 13 (P): CA 64.157 64.157 65.290 -1.133 RESID 13 (P): CB 32.025 32.025 31.770 0.255 RESID 14 (E): N 120.668 120.668 116.718 3.950 RESID 14 (E): HA 4.386 4.386 4.158 0.228 RESID 14 (E): CA 56.480 56.480 57.407 -0.927 RESID 14 (E): CB 29.607 29.607 29.614 -0.007 RESID 14 (E): H 9.090 9.090 8.874 0.216 N HA C CA CB H RESID 6 (P): ----- 0.163 ----- -0.837 0.405 ----- RESID 7 (R): ----- -0.106 ----- -1.327 0.151 -0.177 RESID 8 (C): ----- 0.068 ----- -4.506 15.160 -0.687 RESID 9 (N): 1.312 0.201 ----- -2.955 -0.034 -0.164 RESID 10 (Y): 3.687 -0.099 ----- -1.759 -0.263 -0.135 RESID 11 (D): -0.116 -0.161 ----- -1.958 -1.415 0.240 RESID 12 (H): 0.007 0.073 ----- -0.180 -1.058 -0.614 RESID 13 (P): ----- 0.113 ----- -1.133 0.255 ----- RESID 14 (E): 3.950 0.228 ----- -0.927 -0.007 0.216 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 6 Average Difference: -0.731 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 10 Average Difference: -0.064 +/- 0.138 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: 2.175 ppm Count: 10 Average Difference: 1.817 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 4.832 ppm Count: 10 Average Difference: -1.366 +/- 4.886 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 8 Average Difference: 0.212 +/- 0.340 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 124.612 -1.925 RESID 5 (D): HA 5.080 5.080 5.084 -0.004 RESID 5 (D): CA 51.056 51.056 52.252 -1.196 RESID 5 (D): CB 42.829 42.829 43.719 -0.890 RESID 5 (D): H 7.814 7.814 8.062 -0.248 RESID 6 (P): HA 4.415 4.415 4.233 0.182 RESID 6 (P): CA 64.501 64.501 65.094 -0.593 RESID 6 (P): CB 32.355 32.355 32.027 0.328 RESID 7 (R): HA 4.266 4.266 4.248 0.018 RESID 7 (R): CA 56.657 56.657 58.946 -2.288 RESID 7 (R): CB 29.732 29.732 29.695 0.037 RESID 7 (R): H 8.321 8.321 7.923 0.398 RESID 8 (C): HA 4.493 4.493 4.513 -0.020 RESID 8 (C): CA 57.016 57.016 61.212 -4.197 RESID 8 (C): CB 41.732 41.732 26.930 14.802 RESID 8 (C): H 7.948 7.948 8.916 -0.968 RESID 9 (N): N 120.284 120.284 119.406 0.878 RESID 9 (N): HA 4.561 4.561 4.496 0.065 RESID 9 (N): CA 53.789 53.789 56.168 -2.379 RESID 9 (N): CB 38.688 38.688 37.996 0.692 RESID 9 (N): H 8.460 8.460 8.771 -0.311 RESID 10 (Y): N 119.061 119.061 119.150 -0.089 RESID 10 (Y): HA 4.395 4.395 4.399 -0.004 RESID 10 (Y): CA 58.715 58.715 60.719 -2.004 RESID 10 (Y): CB 38.408 38.408 38.872 -0.464 RESID 10 (Y): H 7.864 7.864 7.872 -0.008 RESID 11 (D): N 119.240 119.240 118.278 0.962 RESID 11 (D): HA 4.436 4.436 3.988 0.448 RESID 11 (D): CA 54.506 54.506 55.368 -0.862 RESID 11 (D): CB 40.500 40.500 41.632 -1.132 RESID 11 (D): H 8.120 8.120 7.645 0.475 RESID 12 (H): N 116.534 116.534 118.669 -2.135 RESID 12 (H): HA 4.995 4.995 4.939 0.056 RESID 12 (H): CA 53.681 53.681 53.873 -0.193 RESID 12 (H): CB 28.583 28.583 30.637 -2.054 RESID 12 (H): H 8.023 8.023 8.706 -0.683 RESID 13 (P): HA 4.460 4.460 4.471 -0.011 RESID 13 (P): CA 64.157 64.157 64.503 -0.346 RESID 13 (P): CB 32.025 32.025 31.913 0.112 RESID 14 (E): N 120.668 120.668 117.589 3.079 RESID 14 (E): HA 4.386 4.386 4.161 0.225 RESID 14 (E): CA 56.480 56.480 57.438 -0.958 RESID 14 (E): CB 29.607 29.607 29.601 0.006 RESID 14 (E): H 9.090 9.090 8.747 0.343 N HA C CA CB H RESID 6 (P): ----- 0.182 ----- -0.593 0.328 ----- RESID 7 (R): ----- 0.018 ----- -2.288 0.037 0.398 RESID 8 (C): ----- -0.020 ----- -4.197 14.802 -0.968 RESID 9 (N): 0.878 0.065 ----- -2.379 0.692 -0.311 RESID 10 (Y): -0.089 -0.004 ----- -2.004 -0.464 -0.008 RESID 11 (D): 0.962 0.448 ----- -0.862 -1.132 0.475 RESID 12 (H): -2.135 0.056 ----- -0.193 -2.054 -0.683 RESID 13 (P): ----- -0.011 ----- -0.346 0.112 ----- RESID 14 (E): 3.079 0.225 ----- -0.958 0.006 0.343 DATA CS_STAT_INFO N RMS: 1.800 ppm Count: 6 Average Difference: -0.128 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 10 Average Difference: -0.096 +/- 0.150 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: 1.901 ppm Count: 10 Average Difference: 1.501 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 4.756 ppm Count: 10 Average Difference: -1.144 +/- 4.866 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 8 Average Difference: 0.125 +/- 0.526 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.223 -3.536 RESID 5 (D): HA 5.080 5.080 5.165 -0.085 RESID 5 (D): CA 51.056 51.056 51.733 -0.677 RESID 5 (D): CB 42.829 42.829 43.357 -0.528 RESID 5 (D): H 7.814 7.814 7.935 -0.121 RESID 6 (P): HA 4.415 4.415 4.536 -0.121 RESID 6 (P): CA 64.501 64.501 64.739 -0.238 RESID 6 (P): CB 32.355 32.355 32.162 0.193 RESID 7 (R): HA 4.266 4.266 4.265 0.001 RESID 7 (R): CA 56.657 56.657 59.578 -2.921 RESID 7 (R): CB 29.732 29.732 30.076 -0.344 RESID 7 (R): H 8.321 8.321 9.049 -0.728 RESID 8 (C): HA 4.493 4.493 4.355 0.138 RESID 8 (C): CA 57.016 57.016 61.871 -4.855 RESID 8 (C): CB 41.732 41.732 26.658 15.074 RESID 8 (C): H 7.948 7.948 8.370 -0.422 RESID 9 (N): N 120.284 120.284 119.266 1.018 RESID 9 (N): HA 4.561 4.561 4.484 0.077 RESID 9 (N): CA 53.789 53.789 56.172 -2.383 RESID 9 (N): CB 38.688 38.688 38.346 0.342 RESID 9 (N): H 8.460 8.460 8.715 -0.255 RESID 10 (Y): N 119.061 119.061 119.847 -0.786 RESID 10 (Y): HA 4.395 4.395 4.478 -0.083 RESID 10 (Y): CA 58.715 58.715 60.770 -2.055 RESID 10 (Y): CB 38.408 38.408 39.038 -0.630 RESID 10 (Y): H 7.864 7.864 7.864 -0.000 RESID 11 (D): N 119.240 119.240 118.454 0.786 RESID 11 (D): HA 4.436 4.436 4.264 0.172 RESID 11 (D): CA 54.506 54.506 55.635 -1.129 RESID 11 (D): CB 40.500 40.500 42.143 -1.643 RESID 11 (D): H 8.120 8.120 8.094 0.026 RESID 12 (H): N 116.534 116.534 118.167 -1.633 RESID 12 (H): HA 4.995 4.995 4.958 0.037 RESID 12 (H): CA 53.681 53.681 53.754 -0.073 RESID 12 (H): CB 28.583 28.583 29.420 -0.837 RESID 12 (H): H 8.023 8.023 8.522 -0.499 RESID 13 (P): HA 4.460 4.460 4.351 0.109 RESID 13 (P): CA 64.157 64.157 65.435 -1.278 RESID 13 (P): CB 32.025 32.025 31.726 0.299 RESID 14 (E): N 120.668 120.668 117.194 3.474 RESID 14 (E): HA 4.386 4.386 4.056 0.330 RESID 14 (E): CA 56.480 56.480 57.962 -1.482 RESID 14 (E): CB 29.607 29.607 29.119 0.488 RESID 14 (E): H 9.090 9.090 8.888 0.202 N HA C CA CB H RESID 6 (P): ----- -0.121 ----- -0.238 0.193 ----- RESID 7 (R): ----- 0.001 ----- -2.921 -0.344 -0.728 RESID 8 (C): ----- 0.138 ----- -4.855 15.074 -0.422 RESID 9 (N): 1.018 0.077 ----- -2.383 0.342 -0.255 RESID 10 (Y): -0.786 -0.083 ----- -2.055 -0.630 -0.000 RESID 11 (D): 0.786 0.172 ----- -1.129 -1.643 0.026 RESID 12 (H): -1.633 0.037 ----- -0.073 -0.837 -0.499 RESID 13 (P): ----- 0.109 ----- -1.278 0.299 ----- RESID 14 (E): 3.474 0.330 ----- -1.482 0.488 0.202 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 6 Average Difference: 0.113 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 10 Average Difference: -0.058 +/- 0.138 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: 2.182 ppm Count: 10 Average Difference: 1.709 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 4.816 ppm Count: 10 Average Difference: -1.242 +/- 4.905 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 8 Average Difference: 0.225 +/- 0.310 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.058 -3.371 RESID 5 (D): HA 5.080 5.080 5.005 0.075 RESID 5 (D): CA 51.056 51.056 52.090 -1.034 RESID 5 (D): CB 42.829 42.829 42.806 0.023 RESID 5 (D): H 7.814 7.814 8.451 -0.637 RESID 6 (P): HA 4.415 4.415 4.523 -0.108 RESID 6 (P): CA 64.501 64.501 64.818 -0.317 RESID 6 (P): CB 32.355 32.355 32.068 0.287 RESID 7 (R): HA 4.266 4.266 4.320 -0.054 RESID 7 (R): CA 56.657 56.657 58.861 -2.204 RESID 7 (R): CB 29.732 29.732 30.578 -0.846 RESID 7 (R): H 8.321 8.321 8.930 -0.609 RESID 8 (C): HA 4.493 4.493 4.505 -0.012 RESID 8 (C): CA 57.016 57.016 60.888 -3.872 RESID 8 (C): CB 41.732 41.732 27.203 14.529 RESID 8 (C): H 7.948 7.948 8.517 -0.569 RESID 9 (N): N 120.284 120.284 119.452 0.832 RESID 9 (N): HA 4.561 4.561 4.473 0.088 RESID 9 (N): CA 53.789 53.789 56.490 -2.701 RESID 9 (N): CB 38.688 38.688 38.707 -0.019 RESID 9 (N): H 8.460 8.460 9.092 -0.632 RESID 10 (Y): N 119.061 119.061 118.274 0.787 RESID 10 (Y): HA 4.395 4.395 4.532 -0.137 RESID 10 (Y): CA 58.715 58.715 60.247 -1.532 RESID 10 (Y): CB 38.408 38.408 38.834 -0.426 RESID 10 (Y): H 7.864 7.864 7.704 0.160 RESID 11 (D): N 119.240 119.240 119.097 0.143 RESID 11 (D): HA 4.436 4.436 4.297 0.139 RESID 11 (D): CA 54.506 54.506 55.697 -1.191 RESID 11 (D): CB 40.500 40.500 41.831 -1.331 RESID 11 (D): H 8.120 8.120 7.899 0.221 RESID 12 (H): N 116.534 116.534 118.129 -1.595 RESID 12 (H): HA 4.995 4.995 4.967 0.028 RESID 12 (H): CA 53.681 53.681 53.595 0.086 RESID 12 (H): CB 28.583 28.583 29.684 -1.101 RESID 12 (H): H 8.023 8.023 8.299 -0.276 RESID 13 (P): HA 4.460 4.460 4.239 0.221 RESID 13 (P): CA 64.157 64.157 65.422 -1.265 RESID 13 (P): CB 32.025 32.025 31.945 0.080 RESID 14 (E): N 120.668 120.668 116.573 4.095 RESID 14 (E): HA 4.386 4.386 4.227 0.159 RESID 14 (E): CA 56.480 56.480 57.308 -0.828 RESID 14 (E): CB 29.607 29.607 29.812 -0.205 RESID 14 (E): H 9.090 9.090 8.788 0.302 N HA C CA CB H RESID 6 (P): ----- -0.108 ----- -0.317 0.287 ----- RESID 7 (R): ----- -0.054 ----- -2.204 -0.846 -0.609 RESID 8 (C): ----- -0.012 ----- -3.872 14.529 -0.569 RESID 9 (N): 0.832 0.088 ----- -2.701 -0.019 -0.632 RESID 10 (Y): 0.787 -0.137 ----- -1.532 -0.426 0.160 RESID 11 (D): 0.143 0.139 ----- -1.191 -1.331 0.221 RESID 12 (H): -1.595 0.028 ----- 0.086 -1.101 -0.276 RESID 13 (P): ----- 0.221 ----- -1.265 0.080 ----- RESID 14 (E): 4.095 0.159 ----- -0.828 -0.205 0.302 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 6 Average Difference: -0.148 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.119 ppm Count: 10 Average Difference: -0.040 +/- 0.118 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: 1.854 ppm Count: 10 Average Difference: 1.486 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 4.638 ppm Count: 10 Average Difference: -1.099 +/- 4.750 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 8 Average Difference: 0.255 +/- 0.418 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.680 -2.993 RESID 5 (D): HA 5.080 5.080 5.048 0.032 RESID 5 (D): CA 51.056 51.056 52.167 -1.111 RESID 5 (D): CB 42.829 42.829 42.905 -0.076 RESID 5 (D): H 7.814 7.814 8.473 -0.659 RESID 6 (P): HA 4.415 4.415 4.499 -0.084 RESID 6 (P): CA 64.501 64.501 65.060 -0.559 RESID 6 (P): CB 32.355 32.355 31.790 0.565 RESID 7 (R): HA 4.266 4.266 4.421 -0.155 RESID 7 (R): CA 56.657 56.657 56.929 -0.272 RESID 7 (R): CB 29.732 29.732 30.347 -0.615 RESID 7 (R): H 8.321 8.321 8.152 0.169 RESID 8 (C): HA 4.493 4.493 4.645 -0.152 RESID 8 (C): CA 57.016 57.016 60.221 -3.205 RESID 8 (C): CB 41.732 41.732 29.091 12.641 RESID 8 (C): H 7.948 7.948 8.457 -0.509 RESID 9 (N): N 120.284 120.284 119.672 0.612 RESID 9 (N): HA 4.561 4.561 4.417 0.144 RESID 9 (N): CA 53.789 53.789 56.452 -2.663 RESID 9 (N): CB 38.688 38.688 38.757 -0.069 RESID 9 (N): H 8.460 8.460 9.006 -0.546 RESID 10 (Y): N 119.061 119.061 116.022 3.039 RESID 10 (Y): HA 4.395 4.395 4.437 -0.042 RESID 10 (Y): CA 58.715 58.715 60.248 -1.533 RESID 10 (Y): CB 38.408 38.408 38.479 -0.071 RESID 10 (Y): H 7.864 7.864 8.200 -0.336 RESID 11 (D): N 119.240 119.240 117.751 1.489 RESID 11 (D): HA 4.436 4.436 4.571 -0.135 RESID 11 (D): CA 54.506 54.506 56.154 -1.647 RESID 11 (D): CB 40.500 40.500 41.034 -0.534 RESID 11 (D): H 8.120 8.120 8.473 -0.353 RESID 12 (H): N 116.534 116.534 117.577 -1.043 RESID 12 (H): HA 4.995 4.995 4.958 0.037 RESID 12 (H): CA 53.681 53.681 53.748 -0.067 RESID 12 (H): CB 28.583 28.583 29.849 -1.266 RESID 12 (H): H 8.023 8.023 7.824 0.199 RESID 13 (P): HA 4.460 4.460 4.216 0.244 RESID 13 (P): CA 64.157 64.157 65.271 -1.114 RESID 13 (P): CB 32.025 32.025 32.039 -0.014 RESID 14 (E): N 120.668 120.668 116.899 3.769 RESID 14 (E): HA 4.386 4.386 4.180 0.206 RESID 14 (E): CA 56.480 56.480 57.614 -1.134 RESID 14 (E): CB 29.607 29.607 29.820 -0.213 RESID 14 (E): H 9.090 9.090 8.826 0.264 N HA C CA CB H RESID 6 (P): ----- -0.084 ----- -0.559 0.565 ----- RESID 7 (R): ----- -0.155 ----- -0.272 -0.615 0.169 RESID 8 (C): ----- -0.152 ----- -3.205 12.641 -0.509 RESID 9 (N): 0.612 0.144 ----- -2.663 -0.069 -0.546 RESID 10 (Y): 3.039 -0.042 ----- -1.533 -0.071 -0.336 RESID 11 (D): 1.489 -0.135 ----- -1.647 -0.534 -0.353 RESID 12 (H): -1.043 0.037 ----- -0.067 -1.266 0.199 RESID 13 (P): ----- 0.244 ----- -1.114 -0.014 ----- RESID 14 (E): 3.769 0.206 ----- -1.134 -0.213 0.264 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 6 Average Difference: -0.812 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 10 Average Difference: -0.010 +/- 0.149 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: 1.630 ppm Count: 10 Average Difference: 1.331 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 4.030 ppm Count: 10 Average Difference: -1.035 +/- 4.106 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 8 Average Difference: 0.221 +/- 0.373 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.950 -3.263 RESID 5 (D): HA 5.080 5.080 4.967 0.113 RESID 5 (D): CA 51.056 51.056 52.273 -1.217 RESID 5 (D): CB 42.829 42.829 42.846 -0.017 RESID 5 (D): H 7.814 7.814 8.212 -0.398 RESID 6 (P): HA 4.415 4.415 4.385 0.030 RESID 6 (P): CA 64.501 64.501 65.029 -0.528 RESID 6 (P): CB 32.355 32.355 32.009 0.346 RESID 7 (R): HA 4.266 4.266 4.603 -0.337 RESID 7 (R): CA 56.657 56.657 57.373 -0.716 RESID 7 (R): CB 29.732 29.732 30.557 -0.825 RESID 7 (R): H 8.321 8.321 7.880 0.441 RESID 8 (C): HA 4.493 4.493 4.681 -0.188 RESID 8 (C): CA 57.016 57.016 61.345 -4.329 RESID 8 (C): CB 41.732 41.732 26.289 15.443 RESID 8 (C): H 7.948 7.948 7.835 0.113 RESID 9 (N): N 120.284 120.284 117.745 2.539 RESID 9 (N): HA 4.561 4.561 4.426 0.135 RESID 9 (N): CA 53.789 53.789 55.914 -2.125 RESID 9 (N): CB 38.688 38.688 38.341 0.347 RESID 9 (N): H 8.460 8.460 8.179 0.281 RESID 10 (Y): N 119.061 119.061 116.886 2.175 RESID 10 (Y): HA 4.395 4.395 4.526 -0.131 RESID 10 (Y): CA 58.715 58.715 60.249 -1.534 RESID 10 (Y): CB 38.408 38.408 38.835 -0.427 RESID 10 (Y): H 7.864 7.864 7.640 0.224 RESID 11 (D): N 119.240 119.240 119.513 -0.273 RESID 11 (D): HA 4.436 4.436 4.449 -0.013 RESID 11 (D): CA 54.506 54.506 56.712 -2.206 RESID 11 (D): CB 40.500 40.500 41.705 -1.205 RESID 11 (D): H 8.120 8.120 7.747 0.373 RESID 12 (H): N 116.534 116.534 117.214 -0.680 RESID 12 (H): HA 4.995 4.995 5.060 -0.065 RESID 12 (H): CA 53.681 53.681 53.166 0.515 RESID 12 (H): CB 28.583 28.583 30.460 -1.877 RESID 12 (H): H 8.023 8.023 8.153 -0.130 RESID 13 (P): HA 4.460 4.460 4.296 0.164 RESID 13 (P): CA 64.157 64.157 64.894 -0.737 RESID 13 (P): CB 32.025 32.025 32.266 -0.241 RESID 14 (E): N 120.668 120.668 116.868 3.800 RESID 14 (E): HA 4.386 4.386 4.189 0.197 RESID 14 (E): CA 56.480 56.480 57.188 -0.708 RESID 14 (E): CB 29.607 29.607 29.622 -0.015 RESID 14 (E): H 9.090 9.090 8.850 0.240 N HA C CA CB H RESID 6 (P): ----- 0.030 ----- -0.528 0.346 ----- RESID 7 (R): ----- -0.337 ----- -0.716 -0.825 0.441 RESID 8 (C): ----- -0.188 ----- -4.329 15.443 0.113 RESID 9 (N): 2.539 0.135 ----- -2.125 0.347 0.281 RESID 10 (Y): 2.175 -0.131 ----- -1.534 -0.427 0.224 RESID 11 (D): -0.273 -0.013 ----- -2.206 -1.205 0.373 RESID 12 (H): -0.680 -0.065 ----- 0.515 -1.877 -0.130 RESID 13 (P): ----- 0.164 ----- -0.737 -0.241 ----- RESID 14 (E): 3.800 0.197 ----- -0.708 -0.015 0.240 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 6 Average Difference: -0.716 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 10 Average Difference: 0.009 +/- 0.172 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: 1.845 ppm Count: 10 Average Difference: 1.359 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 4.946 ppm Count: 10 Average Difference: -1.153 +/- 5.070 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 8 Average Difference: -0.143 +/- 0.279 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.641 -2.954 RESID 5 (D): HA 5.080 5.080 5.032 0.048 RESID 5 (D): CA 51.056 51.056 52.122 -1.066 RESID 5 (D): CB 42.829 42.829 43.036 -0.207 RESID 5 (D): H 7.814 7.814 8.005 -0.191 RESID 6 (P): HA 4.415 4.415 4.306 0.109 RESID 6 (P): CA 64.501 64.501 64.763 -0.262 RESID 6 (P): CB 32.355 32.355 31.977 0.378 RESID 7 (R): HA 4.266 4.266 4.546 -0.280 RESID 7 (R): CA 56.657 56.657 57.740 -1.083 RESID 7 (R): CB 29.732 29.732 30.991 -1.259 RESID 7 (R): H 8.321 8.321 9.207 -0.886 RESID 8 (C): HA 4.493 4.493 4.296 0.197 RESID 8 (C): CA 57.016 57.016 62.432 -5.416 RESID 8 (C): CB 41.732 41.732 26.125 15.607 RESID 8 (C): H 7.948 7.948 8.605 -0.657 RESID 9 (N): N 120.284 120.284 118.070 2.214 RESID 9 (N): HA 4.561 4.561 4.374 0.187 RESID 9 (N): CA 53.789 53.789 56.497 -2.708 RESID 9 (N): CB 38.688 38.688 38.610 0.078 RESID 9 (N): H 8.460 8.460 8.266 0.194 RESID 10 (Y): N 119.061 119.061 115.952 3.109 RESID 10 (Y): HA 4.395 4.395 4.533 -0.138 RESID 10 (Y): CA 58.715 58.715 60.322 -1.607 RESID 10 (Y): CB 38.408 38.408 38.910 -0.502 RESID 10 (Y): H 7.864 7.864 7.823 0.041 RESID 11 (D): N 119.240 119.240 119.672 -0.432 RESID 11 (D): HA 4.436 4.436 4.606 -0.170 RESID 11 (D): CA 54.506 54.506 56.318 -1.812 RESID 11 (D): CB 40.500 40.500 42.467 -1.967 RESID 11 (D): H 8.120 8.120 8.035 0.085 RESID 12 (H): N 116.534 116.534 117.951 -1.417 RESID 12 (H): HA 4.995 4.995 5.016 -0.021 RESID 12 (H): CA 53.681 53.681 54.138 -0.457 RESID 12 (H): CB 28.583 28.583 30.194 -1.611 RESID 12 (H): H 8.023 8.023 8.786 -0.763 RESID 13 (P): HA 4.460 4.460 4.267 0.193 RESID 13 (P): CA 64.157 64.157 65.573 -1.416 RESID 13 (P): CB 32.025 32.025 31.838 0.187 RESID 14 (E): N 120.668 120.668 117.101 3.567 RESID 14 (E): HA 4.386 4.386 4.131 0.255 RESID 14 (E): CA 56.480 56.480 57.850 -1.370 RESID 14 (E): CB 29.607 29.607 29.707 -0.100 RESID 14 (E): H 9.090 9.090 8.705 0.385 N HA C CA CB H RESID 6 (P): ----- 0.109 ----- -0.262 0.378 ----- RESID 7 (R): ----- -0.280 ----- -1.083 -1.259 -0.886 RESID 8 (C): ----- 0.197 ----- -5.416 15.607 -0.657 RESID 9 (N): 2.214 0.187 ----- -2.708 0.078 0.194 RESID 10 (Y): 3.109 -0.138 ----- -1.607 -0.502 0.041 RESID 11 (D): -0.432 -0.170 ----- -1.812 -1.967 0.085 RESID 12 (H): -1.417 -0.021 ----- -0.457 -1.611 -0.763 RESID 13 (P): ----- 0.193 ----- -1.416 0.187 ----- RESID 14 (E): 3.567 0.255 ----- -1.370 -0.100 0.385 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 6 Average Difference: -0.681 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 10 Average Difference: -0.038 +/- 0.183 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: 2.214 ppm Count: 10 Average Difference: 1.720 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 5.021 ppm Count: 10 Average Difference: -1.060 +/- 5.173 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 8 Average Difference: 0.224 +/- 0.482 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.743 -3.056 RESID 5 (D): HA 5.080 5.080 5.081 -0.001 RESID 5 (D): CA 51.056 51.056 52.078 -1.022 RESID 5 (D): CB 42.829 42.829 43.436 -0.607 RESID 5 (D): H 7.814 7.814 8.364 -0.550 RESID 6 (P): HA 4.415 4.415 4.266 0.149 RESID 6 (P): CA 64.501 64.501 64.965 -0.464 RESID 6 (P): CB 32.355 32.355 31.981 0.374 RESID 7 (R): HA 4.266 4.266 4.218 0.048 RESID 7 (R): CA 56.657 56.657 59.557 -2.900 RESID 7 (R): CB 29.732 29.732 30.123 -0.391 RESID 7 (R): H 8.321 8.321 8.010 0.311 RESID 8 (C): HA 4.493 4.493 4.359 0.134 RESID 8 (C): CA 57.016 57.016 62.019 -5.003 RESID 8 (C): CB 41.732 41.732 26.433 15.299 RESID 8 (C): H 7.948 7.948 8.416 -0.468 RESID 9 (N): N 120.284 120.284 118.882 1.402 RESID 9 (N): HA 4.561 4.561 4.509 0.052 RESID 9 (N): CA 53.789 53.789 56.459 -2.670 RESID 9 (N): CB 38.688 38.688 38.661 0.027 RESID 9 (N): H 8.460 8.460 8.654 -0.194 RESID 10 (Y): N 119.061 119.061 118.253 0.808 RESID 10 (Y): HA 4.395 4.395 4.549 -0.154 RESID 10 (Y): CA 58.715 58.715 60.398 -1.683 RESID 10 (Y): CB 38.408 38.408 39.275 -0.867 RESID 10 (Y): H 7.864 7.864 7.638 0.226 RESID 11 (D): N 119.240 119.240 118.977 0.263 RESID 11 (D): HA 4.436 4.436 4.168 0.268 RESID 11 (D): CA 54.506 54.506 56.183 -1.677 RESID 11 (D): CB 40.500 40.500 42.347 -1.847 RESID 11 (D): H 8.120 8.120 7.895 0.225 RESID 12 (H): N 116.534 116.534 117.835 -1.301 RESID 12 (H): HA 4.995 4.995 4.945 0.050 RESID 12 (H): CA 53.681 53.681 54.066 -0.386 RESID 12 (H): CB 28.583 28.583 30.210 -1.627 RESID 12 (H): H 8.023 8.023 8.727 -0.704 RESID 13 (P): HA 4.460 4.460 4.335 0.125 RESID 13 (P): CA 64.157 64.157 65.457 -1.300 RESID 13 (P): CB 32.025 32.025 31.785 0.240 RESID 14 (E): N 120.668 120.668 117.052 3.616 RESID 14 (E): HA 4.386 4.386 4.081 0.305 RESID 14 (E): CA 56.480 56.480 57.949 -1.469 RESID 14 (E): CB 29.607 29.607 29.544 0.063 RESID 14 (E): H 9.090 9.090 8.860 0.230 N HA C CA CB H RESID 6 (P): ----- 0.149 ----- -0.464 0.374 ----- RESID 7 (R): ----- 0.048 ----- -2.900 -0.391 0.311 RESID 8 (C): ----- 0.134 ----- -5.003 15.299 -0.468 RESID 9 (N): 1.402 0.052 ----- -2.670 0.027 -0.194 RESID 10 (Y): 0.808 -0.154 ----- -1.683 -0.867 0.226 RESID 11 (D): 0.263 0.268 ----- -1.677 -1.847 0.225 RESID 12 (H): -1.301 0.050 ----- -0.386 -1.627 -0.704 RESID 13 (P): ----- 0.125 ----- -1.300 0.240 ----- RESID 14 (E): 3.616 0.305 ----- -1.469 0.063 0.230 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 6 Average Difference: -0.289 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 10 Average Difference: -0.098 +/- 0.132 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: 2.269 ppm Count: 10 Average Difference: 1.857 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 4.915 ppm Count: 10 Average Difference: -1.066 +/- 5.058 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 8 Average Difference: 0.116 +/- 0.414 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.881 -3.194 RESID 5 (D): HA 5.080 5.080 5.082 -0.003 RESID 5 (D): CA 51.056 51.056 52.074 -1.018 RESID 5 (D): CB 42.829 42.829 42.458 0.371 RESID 5 (D): H 7.814 7.814 7.910 -0.096 RESID 6 (P): HA 4.415 4.415 4.347 0.068 RESID 6 (P): CA 64.501 64.501 64.910 -0.409 RESID 6 (P): CB 32.355 32.355 31.809 0.546 RESID 7 (R): HA 4.266 4.266 4.282 -0.016 RESID 7 (R): CA 56.657 56.657 57.862 -1.206 RESID 7 (R): CB 29.732 29.732 29.535 0.197 RESID 7 (R): H 8.321 8.321 8.380 -0.059 RESID 8 (C): HA 4.493 4.493 4.519 -0.026 RESID 8 (C): CA 57.016 57.016 60.194 -3.178 RESID 8 (C): CB 41.732 41.732 27.992 13.740 RESID 8 (C): H 7.948 7.948 8.571 -0.623 RESID 9 (N): N 120.284 120.284 119.082 1.202 RESID 9 (N): HA 4.561 4.561 4.456 0.105 RESID 9 (N): CA 53.789 53.789 56.739 -2.950 RESID 9 (N): CB 38.688 38.688 38.858 -0.170 RESID 9 (N): H 8.460 8.460 8.888 -0.428 RESID 10 (Y): N 119.061 119.061 116.933 2.128 RESID 10 (Y): HA 4.395 4.395 4.545 -0.150 RESID 10 (Y): CA 58.715 58.715 60.135 -1.420 RESID 10 (Y): CB 38.408 38.408 38.526 -0.118 RESID 10 (Y): H 7.864 7.864 7.874 -0.010 RESID 11 (D): N 119.240 119.240 119.259 -0.019 RESID 11 (D): HA 4.436 4.436 4.557 -0.121 RESID 11 (D): CA 54.506 54.506 56.574 -2.068 RESID 11 (D): CB 40.500 40.500 41.672 -1.172 RESID 11 (D): H 8.120 8.120 8.030 0.090 RESID 12 (H): N 116.534 116.534 117.558 -1.024 RESID 12 (H): HA 4.995 4.995 5.010 -0.015 RESID 12 (H): CA 53.681 53.681 53.862 -0.181 RESID 12 (H): CB 28.583 28.583 30.179 -1.596 RESID 12 (H): H 8.023 8.023 8.472 -0.449 RESID 13 (P): HA 4.460 4.460 4.351 0.109 RESID 13 (P): CA 64.157 64.157 65.175 -1.018 RESID 13 (P): CB 32.025 32.025 31.890 0.135 RESID 14 (E): N 120.668 120.668 116.788 3.880 RESID 14 (E): HA 4.386 4.386 4.169 0.217 RESID 14 (E): CA 56.480 56.480 57.401 -0.922 RESID 14 (E): CB 29.607 29.607 29.928 -0.321 RESID 14 (E): H 9.090 9.090 8.820 0.270 N HA C CA CB H RESID 6 (P): ----- 0.068 ----- -0.409 0.546 ----- RESID 7 (R): ----- -0.016 ----- -1.206 0.197 -0.059 RESID 8 (C): ----- -0.026 ----- -3.178 13.740 -0.623 RESID 9 (N): 1.202 0.105 ----- -2.950 -0.170 -0.428 RESID 10 (Y): 2.128 -0.150 ----- -1.420 -0.118 -0.010 RESID 11 (D): -0.019 -0.121 ----- -2.068 -1.172 0.090 RESID 12 (H): -1.024 -0.015 ----- -0.181 -1.596 -0.449 RESID 13 (P): ----- 0.109 ----- -1.018 0.135 ----- RESID 14 (E): 3.880 0.217 ----- -0.922 -0.321 0.270 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 6 Average Difference: -0.495 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.106 ppm Count: 10 Average Difference: -0.017 +/- 0.111 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: 1.723 ppm Count: 10 Average Difference: 1.437 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 4.397 ppm Count: 10 Average Difference: -1.161 +/- 4.470 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 8 Average Difference: 0.163 +/- 0.306 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.226 -2.539 RESID 5 (D): HA 5.080 5.080 5.079 0.001 RESID 5 (D): CA 51.056 51.056 51.839 -0.783 RESID 5 (D): CB 42.829 42.829 43.868 -1.040 RESID 5 (D): H 7.814 7.814 8.138 -0.324 RESID 6 (P): HA 4.415 4.415 4.351 0.064 RESID 6 (P): CA 64.501 64.501 64.764 -0.263 RESID 6 (P): CB 32.355 32.355 32.013 0.342 RESID 7 (R): HA 4.266 4.266 4.405 -0.139 RESID 7 (R): CA 56.657 56.657 57.289 -0.632 RESID 7 (R): CB 29.732 29.732 30.176 -0.444 RESID 7 (R): H 8.321 8.321 8.685 -0.364 RESID 8 (C): HA 4.493 4.493 4.301 0.192 RESID 8 (C): CA 57.016 57.016 63.123 -6.107 RESID 8 (C): CB 41.732 41.732 26.117 15.615 RESID 8 (C): H 7.948 7.948 8.148 -0.200 RESID 9 (N): N 120.284 120.284 117.672 2.612 RESID 9 (N): HA 4.561 4.561 4.469 0.092 RESID 9 (N): CA 53.789 53.789 55.872 -2.083 RESID 9 (N): CB 38.688 38.688 38.498 0.190 RESID 9 (N): H 8.460 8.460 8.188 0.272 RESID 10 (Y): N 119.061 119.061 116.597 2.464 RESID 10 (Y): HA 4.395 4.395 4.527 -0.132 RESID 10 (Y): CA 58.715 58.715 60.810 -2.095 RESID 10 (Y): CB 38.408 38.408 38.675 -0.267 RESID 10 (Y): H 7.864 7.864 8.390 -0.526 RESID 11 (D): N 119.240 119.240 118.600 0.640 RESID 11 (D): HA 4.436 4.436 4.656 -0.220 RESID 11 (D): CA 54.506 54.506 55.852 -1.346 RESID 11 (D): CB 40.500 40.500 42.346 -1.847 RESID 11 (D): H 8.120 8.120 7.820 0.300 RESID 12 (H): N 116.534 116.534 117.538 -1.004 RESID 12 (H): HA 4.995 4.995 4.980 0.015 RESID 12 (H): CA 53.681 53.681 53.639 0.042 RESID 12 (H): CB 28.583 28.583 29.280 -0.697 RESID 12 (H): H 8.023 8.023 8.702 -0.679 RESID 13 (P): HA 4.460 4.460 4.347 0.113 RESID 13 (P): CA 64.157 64.157 65.280 -1.123 RESID 13 (P): CB 32.025 32.025 31.926 0.099 RESID 14 (E): N 120.668 120.668 116.782 3.886 RESID 14 (E): HA 4.386 4.386 4.148 0.238 RESID 14 (E): CA 56.480 56.480 57.766 -1.286 RESID 14 (E): CB 29.607 29.607 29.460 0.147 RESID 14 (E): H 9.090 9.090 8.915 0.175 N HA C CA CB H RESID 6 (P): ----- 0.064 ----- -0.263 0.342 ----- RESID 7 (R): ----- -0.139 ----- -0.632 -0.444 -0.364 RESID 8 (C): ----- 0.192 ----- -6.107 15.615 -0.200 RESID 9 (N): 2.612 0.092 ----- -2.083 0.190 0.272 RESID 10 (Y): 2.464 -0.132 ----- -2.095 -0.267 -0.526 RESID 11 (D): 0.640 -0.220 ----- -1.346 -1.847 0.300 RESID 12 (H): -1.004 0.015 ----- 0.042 -0.697 -0.679 RESID 13 (P): ----- 0.113 ----- -1.123 0.099 ----- RESID 14 (E): 3.886 0.238 ----- -1.286 0.147 0.175 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 6 Average Difference: -1.010 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 10 Average Difference: -0.022 +/- 0.149 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: 2.277 ppm Count: 10 Average Difference: 1.568 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 4.992 ppm Count: 10 Average Difference: -1.210 +/- 5.106 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 8 Average Difference: 0.168 +/- 0.375 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.306 -3.619 RESID 5 (D): HA 5.080 5.080 4.864 0.216 RESID 5 (D): CA 51.056 51.056 53.056 -2.000 RESID 5 (D): CB 42.829 42.829 42.514 0.315 RESID 5 (D): H 7.814 7.814 8.334 -0.520 RESID 6 (P): HA 4.415 4.415 4.313 0.102 RESID 6 (P): CA 64.501 64.501 65.004 -0.503 RESID 6 (P): CB 32.355 32.355 31.811 0.544 RESID 7 (R): HA 4.266 4.266 4.429 -0.163 RESID 7 (R): CA 56.657 56.657 57.945 -1.288 RESID 7 (R): CB 29.732 29.732 30.753 -1.021 RESID 7 (R): H 8.321 8.321 7.839 0.482 RESID 8 (C): HA 4.493 4.493 4.402 0.091 RESID 8 (C): CA 57.016 57.016 62.260 -5.244 RESID 8 (C): CB 41.732 41.732 26.555 15.177 RESID 8 (C): H 7.948 7.948 8.445 -0.497 RESID 9 (N): N 120.284 120.284 118.252 2.032 RESID 9 (N): HA 4.561 4.561 4.457 0.104 RESID 9 (N): CA 53.789 53.789 56.785 -2.996 RESID 9 (N): CB 38.688 38.688 38.778 -0.090 RESID 9 (N): H 8.460 8.460 8.378 0.082 RESID 10 (Y): N 119.061 119.061 115.817 3.244 RESID 10 (Y): HA 4.395 4.395 4.545 -0.150 RESID 10 (Y): CA 58.715 58.715 60.130 -1.415 RESID 10 (Y): CB 38.408 38.408 38.785 -0.377 RESID 10 (Y): H 7.864 7.864 7.630 0.234 RESID 11 (D): N 119.240 119.240 119.285 -0.045 RESID 11 (D): HA 4.436 4.436 4.628 -0.192 RESID 11 (D): CA 54.506 54.506 56.028 -1.522 RESID 11 (D): CB 40.500 40.500 42.415 -1.915 RESID 11 (D): H 8.120 8.120 7.748 0.372 RESID 12 (H): N 116.534 116.534 117.931 -1.397 RESID 12 (H): HA 4.995 4.995 4.961 0.034 RESID 12 (H): CA 53.681 53.681 53.676 0.005 RESID 12 (H): CB 28.583 28.583 29.955 -1.372 RESID 12 (H): H 8.023 8.023 8.751 -0.728 RESID 13 (P): HA 4.460 4.460 4.383 0.076 RESID 13 (P): CA 64.157 64.157 64.422 -0.265 RESID 13 (P): CB 32.025 32.025 31.969 0.056 RESID 14 (E): N 120.668 120.668 118.993 1.675 RESID 14 (E): HA 4.386 4.386 4.135 0.251 RESID 14 (E): CA 56.480 56.480 57.387 -0.907 RESID 14 (E): CB 29.607 29.607 29.380 0.227 RESID 14 (E): H 9.090 9.090 8.714 0.376 N HA C CA CB H RESID 6 (P): ----- 0.102 ----- -0.503 0.544 ----- RESID 7 (R): ----- -0.163 ----- -1.288 -1.021 0.482 RESID 8 (C): ----- 0.091 ----- -5.244 15.177 -0.497 RESID 9 (N): 2.032 0.104 ----- -2.996 -0.090 0.082 RESID 10 (Y): 3.244 -0.150 ----- -1.415 -0.377 0.234 RESID 11 (D): -0.045 -0.192 ----- -1.522 -1.915 0.372 RESID 12 (H): -1.397 0.034 ----- 0.005 -1.372 -0.728 RESID 13 (P): ----- 0.076 ----- -0.265 0.056 ----- RESID 14 (E): 1.675 0.251 ----- -0.907 0.227 0.376 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 6 Average Difference: -0.315 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 10 Average Difference: -0.037 +/- 0.156 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: 2.182 ppm Count: 10 Average Difference: 1.613 +/- 1.548 ppm DATA CS_STAT_INFO CB RMS: 4.874 ppm Count: 10 Average Difference: -1.154 +/- 4.991 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 8 Average Difference: 0.025 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 125.834 -3.147 RESID 5 (D): HA 5.080 5.080 5.071 0.010 RESID 5 (D): CA 51.056 51.056 51.919 -0.863 RESID 5 (D): CB 42.829 42.829 43.102 -0.273 RESID 5 (D): H 7.814 7.814 7.902 -0.088 RESID 6 (P): HA 4.415 4.415 4.469 -0.054 RESID 6 (P): CA 64.501 64.501 64.588 -0.087 RESID 6 (P): CB 32.355 32.355 32.120 0.235 RESID 7 (R): HA 4.266 4.266 4.471 -0.205 RESID 7 (R): CA 56.657 56.657 57.699 -1.042 RESID 7 (R): CB 29.732 29.732 29.922 -0.190 RESID 7 (R): H 8.321 8.321 8.166 0.155 RESID 8 (C): HA 4.493 4.493 4.305 0.188 RESID 8 (C): CA 57.016 57.016 62.257 -5.241 RESID 8 (C): CB 41.732 41.732 26.772 14.960 RESID 8 (C): H 7.948 7.948 8.860 -0.912 RESID 9 (N): N 120.284 120.284 118.871 1.413 RESID 9 (N): HA 4.561 4.561 4.429 0.132 RESID 9 (N): CA 53.789 53.789 56.348 -2.559 RESID 9 (N): CB 38.688 38.688 38.165 0.523 RESID 9 (N): H 8.460 8.460 8.183 0.277 RESID 10 (Y): N 119.061 119.061 118.733 0.328 RESID 10 (Y): HA 4.395 4.395 4.543 -0.148 RESID 10 (Y): CA 58.715 58.715 60.393 -1.678 RESID 10 (Y): CB 38.408 38.408 38.621 -0.213 RESID 10 (Y): H 7.864 7.864 7.871 -0.007 RESID 11 (D): N 119.240 119.240 118.716 0.524 RESID 11 (D): HA 4.436 4.436 4.225 0.211 RESID 11 (D): CA 54.506 54.506 55.821 -1.315 RESID 11 (D): CB 40.500 40.500 41.880 -1.380 RESID 11 (D): H 8.120 8.120 7.672 0.448 RESID 12 (H): N 116.534 116.534 117.845 -1.311 RESID 12 (H): HA 4.995 4.995 4.977 0.018 RESID 12 (H): CA 53.681 53.681 53.762 -0.081 RESID 12 (H): CB 28.583 28.583 29.949 -1.366 RESID 12 (H): H 8.023 8.023 8.718 -0.695 RESID 13 (P): HA 4.460 4.460 4.350 0.110 RESID 13 (P): CA 64.157 64.157 65.172 -1.015 RESID 13 (P): CB 32.025 32.025 31.722 0.303 RESID 14 (E): N 120.668 120.668 116.964 3.704 RESID 14 (E): HA 4.386 4.386 4.104 0.282 RESID 14 (E): CA 56.480 56.480 57.900 -1.420 RESID 14 (E): CB 29.607 29.607 29.608 -0.000 RESID 14 (E): H 9.090 9.090 8.663 0.427 N HA C CA CB H RESID 6 (P): ----- -0.054 ----- -0.087 0.235 ----- RESID 7 (R): ----- -0.205 ----- -1.042 -0.190 0.155 RESID 8 (C): ----- 0.188 ----- -5.241 14.960 -0.912 RESID 9 (N): 1.413 0.132 ----- -2.559 0.523 0.277 RESID 10 (Y): 0.328 -0.148 ----- -1.678 -0.213 -0.007 RESID 11 (D): 0.524 0.211 ----- -1.315 -1.380 0.448 RESID 12 (H): -1.311 0.018 ----- -0.081 -1.366 -0.695 RESID 13 (P): ----- 0.110 ----- -1.015 0.303 ----- RESID 14 (E): 3.704 0.282 ----- -1.420 -0.000 0.427 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 6 Average Difference: -0.252 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 10 Average Difference: -0.054 +/- 0.159 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: 2.084 ppm Count: 10 Average Difference: 1.530 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 4.776 ppm Count: 10 Average Difference: -1.260 +/- 4.857 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 8 Average Difference: 0.050 +/- 0.505 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.687 122.687 126.798 -4.111 RESID 5 (D): HA 5.080 5.080 4.971 0.109 RESID 5 (D): CA 51.056 51.056 52.754 -1.698 RESID 5 (D): CB 42.829 42.829 43.054 -0.225 RESID 5 (D): H 7.814 7.814 7.951 -0.137 RESID 6 (P): HA 4.415 4.415 4.177 0.238 RESID 6 (P): CA 64.501 64.501 65.027 -0.526 RESID 6 (P): CB 32.355 32.355 31.907 0.448 RESID 7 (R): HA 4.266 4.266 4.430 -0.164 RESID 7 (R): CA 56.657 56.657 58.768 -2.111 RESID 7 (R): CB 29.732 29.732 29.753 -0.021 RESID 7 (R): H 8.321 8.321 8.116 0.205 RESID 8 (C): HA 4.493 4.493 4.306 0.187 RESID 8 (C): CA 57.016 57.016 61.721 -4.705 RESID 8 (C): CB 41.732 41.732 26.173 15.559 RESID 8 (C): H 7.948 7.948 8.774 -0.826 RESID 9 (N): N 120.284 120.284 118.304 1.980 RESID 9 (N): HA 4.561 4.561 4.361 0.200 RESID 9 (N): CA 53.789 53.789 56.562 -2.773 RESID 9 (N): CB 38.688 38.688 38.380 0.308 RESID 9 (N): H 8.460 8.460 7.934 0.526 RESID 10 (Y): N 119.061 119.061 116.331 2.730 RESID 10 (Y): HA 4.395 4.395 4.498 -0.103 RESID 10 (Y): CA 58.715 58.715 60.197 -1.482 RESID 10 (Y): CB 38.408 38.408 38.670 -0.262 RESID 10 (Y): H 7.864 7.864 7.272 0.592 RESID 11 (D): N 119.240 119.240 118.805 0.435 RESID 11 (D): HA 4.436 4.436 4.578 -0.142 RESID 11 (D): CA 54.506 54.506 56.543 -2.037 RESID 11 (D): CB 40.500 40.500 42.009 -1.509 RESID 11 (D): H 8.120 8.120 7.804 0.316 RESID 12 (H): N 116.534 116.534 116.913 -0.379 RESID 12 (H): HA 4.995 4.995 4.987 0.008 RESID 12 (H): CA 53.681 53.681 53.573 0.108 RESID 12 (H): CB 28.583 28.583 30.076 -1.493 RESID 12 (H): H 8.023 8.023 8.677 -0.654 RESID 13 (P): HA 4.460 4.460 4.268 0.192 RESID 13 (P): CA 64.157 64.157 65.009 -0.852 RESID 13 (P): CB 32.025 32.025 31.769 0.256 RESID 14 (E): N 120.668 120.668 117.004 3.664 RESID 14 (E): HA 4.386 4.386 4.167 0.219 RESID 14 (E): CA 56.480 56.480 57.508 -1.028 RESID 14 (E): CB 29.607 29.607 29.842 -0.235 RESID 14 (E): H 9.090 9.090 8.576 0.514 N HA C CA CB H RESID 6 (P): ----- 0.238 ----- -0.526 0.448 ----- RESID 7 (R): ----- -0.164 ----- -2.111 -0.021 0.205 RESID 8 (C): ----- 0.187 ----- -4.705 15.559 -0.826 RESID 9 (N): 1.980 0.200 ----- -2.773 0.308 0.526 RESID 10 (Y): 2.730 -0.103 ----- -1.482 -0.262 0.592 RESID 11 (D): 0.435 -0.142 ----- -2.037 -1.509 0.316 RESID 12 (H): -0.379 0.008 ----- 0.108 -1.493 -0.654 RESID 13 (P): ----- 0.192 ----- -0.852 0.256 ----- RESID 14 (E): 3.664 0.219 ----- -1.028 -0.235 0.514 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 6 Average Difference: -0.720 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 10 Average Difference: -0.075 +/- 0.160 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: 2.135 ppm Count: 10 Average Difference: 1.710 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 4.971 ppm Count: 10 Average Difference: -1.283 +/- 5.063 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 8 Average Difference: -0.067 +/- 0.551 ppm