For BMRB entry 25754: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.549 0.270 RESID 2 (L): CA 51.361 51.361 55.092 -3.731 RESID 2 (L): CB 40.525 40.525 43.812 -3.287 RESID 2 (L): H 8.432 8.432 8.383 0.049 RESID 3 (S): HA 4.747 4.747 4.663 0.084 RESID 3 (S): CA 57.051 57.051 57.373 -0.322 RESID 3 (S): CB 62.680 62.680 66.174 -3.494 RESID 3 (S): H 8.665 8.665 7.597 1.068 RESID 4 (Q): HA 4.483 4.483 4.376 0.107 RESID 4 (Q): CA 53.175 53.175 57.391 -4.215 RESID 4 (Q): CB 26.441 26.441 29.306 -2.865 RESID 4 (Q): H 8.242 8.242 8.688 -0.446 RESID 5 (G): CA 43.142 43.142 44.895 -1.753 RESID 5 (G): H 7.057 7.057 7.374 -0.317 RESID 6 (V): HA 3.977 3.977 4.005 -0.028 RESID 6 (V): CA 59.052 59.052 63.724 -4.672 RESID 6 (V): CB 31.843 31.843 32.541 -0.698 RESID 6 (V): H 8.325 8.325 8.299 0.026 RESID 7 (E): HA 5.031 5.031 4.905 0.126 RESID 7 (E): CA 50.017 50.017 52.624 -2.607 RESID 7 (E): CB 26.395 26.395 30.696 -4.301 RESID 7 (E): H 8.970 8.970 8.319 0.651 RESID 8 (P): HA 3.657 3.657 4.140 -0.483 RESID 8 (P): CA 61.427 61.427 62.813 -1.386 RESID 8 (P): CB 29.987 29.987 32.343 -2.356 RESID 9 (D): HA 4.490 4.490 4.639 -0.149 RESID 9 (D): CB 32.778 32.778 42.542 -9.764 RESID 9 (D): H 7.742 7.742 8.667 -0.925 RESID 10 (I): HA 3.980 3.980 4.564 -0.584 RESID 10 (I): CA 56.694 56.694 59.564 -2.870 RESID 10 (I): CB 37.376 37.376 41.903 -4.527 RESID 10 (I): H 6.912 6.912 7.721 -0.809 RESID 11 (G): CA 44.374 44.374 46.396 -2.022 RESID 11 (G): H 8.381 8.381 8.685 -0.304 RESID 12 (Q): HA 4.305 4.305 4.428 -0.123 RESID 12 (Q): CA 52.464 52.464 55.220 -2.756 RESID 12 (Q): CB 26.459 26.459 30.839 -4.380 RESID 12 (Q): H 8.824 8.824 8.520 0.304 RESID 13 (T): HA 4.473 4.473 4.877 -0.404 RESID 13 (T): CA 58.097 58.097 59.719 -1.622 RESID 13 (T): CB 67.244 67.244 72.163 -4.919 RESID 13 (T): H 8.353 8.353 7.447 0.906 RESID 14 (Y): HA 4.637 4.637 5.177 -0.540 RESID 14 (Y): CA 48.837 48.837 58.436 -9.599 RESID 14 (Y): CB 38.846 38.846 41.033 -2.187 RESID 14 (Y): H 8.730 8.730 8.974 -0.244 RESID 15 (F): HA 4.526 4.526 4.812 -0.286 RESID 15 (F): CA 57.055 57.055 56.707 0.348 RESID 15 (F): CB 37.131 37.131 43.224 -6.093 RESID 15 (F): H 8.338 8.338 7.867 0.471 RESID 16 (E): HA 4.259 4.259 4.327 -0.068 RESID 16 (E): CA 53.525 53.525 54.944 -1.419 RESID 16 (E): CB 25.722 25.722 28.221 -2.499 RESID 16 (E): H 8.965 8.965 8.755 0.210 RESID 17 (E): HA 4.322 4.322 4.257 0.065 RESID 17 (E): CA 53.193 53.193 56.591 -3.398 RESID 17 (E): CB 26.465 26.465 30.227 -3.762 RESID 17 (E): H 8.830 8.830 7.874 0.956 RESID 18 (S): HA 4.326 4.326 4.374 -0.048 RESID 18 (S): CA 55.566 55.566 59.068 -3.502 RESID 18 (S): CB 61.011 61.011 61.668 -0.657 RESID 18 (S): H 8.367 8.367 8.968 -0.601 RESID 19 (R): HA 4.253 4.253 4.152 0.101 RESID 19 (R): CA 59.143 59.143 56.236 2.907 RESID 19 (R): CB 28.021 28.021 28.313 -0.292 RESID 19 (R): H 8.301 8.301 8.482 -0.181 RESID 20 (I): HA 4.017 4.017 3.889 0.128 RESID 20 (I): CA 58.457 58.457 62.634 -4.177 RESID 20 (I): CB 35.948 35.948 38.183 -2.235 RESID 20 (I): H 8.014 8.014 7.884 0.130 RESID 21 (N): HA 4.557 4.557 4.970 -0.413 RESID 21 (N): CA 50.547 50.547 52.654 -2.107 RESID 21 (N): CB 35.964 35.964 41.196 -5.232 RESID 21 (N): H 8.383 8.383 8.619 -0.236 RESID 22 (Q): HA 4.220 4.220 4.532 -0.311 RESID 22 (Q): CA 53.030 53.030 56.289 -3.259 RESID 22 (Q): CB 26.808 26.808 29.808 -3.000 RESID 22 (Q): H 8.219 8.219 8.828 -0.609 N HA C CA CB H RESID 3 (S): ----- 0.084 ----- -0.322 -3.494 1.068 RESID 4 (Q): ----- 0.107 ----- -4.215 -2.865 -0.446 RESID 5 (G): ----- ----- ----- -1.753 ----- -0.317 RESID 6 (V): ----- -0.028 ----- -4.672 -0.698 0.026 RESID 7 (E): ----- 0.126 ----- -2.607 -4.301 0.651 RESID 8 (P): ----- -0.483 ----- -1.386 -2.356 ----- RESID 9 (D): ----- -0.149 ----- ----- -9.764 -0.925 RESID 10 (I): ----- -0.584 ----- -2.870 -4.527 -0.809 RESID 11 (G): ----- ----- ----- -2.022 ----- -0.304 RESID 12 (Q): ----- -0.123 ----- -2.756 -4.380 0.304 RESID 13 (T): ----- -0.404 ----- -1.622 -4.919 0.906 RESID 14 (Y): ----- -0.540 ----- -9.599 -2.187 -0.244 RESID 15 (F): ----- -0.286 ----- 0.348 -6.093 0.471 RESID 16 (E): ----- -0.068 ----- -1.419 -2.499 0.210 RESID 17 (E): ----- 0.065 ----- -3.398 -3.762 0.956 RESID 18 (S): ----- -0.048 ----- -3.502 -0.657 -0.601 RESID 19 (R): ----- 0.101 ----- 2.907 -0.292 -0.181 RESID 20 (I): ----- 0.128 ----- -4.177 -2.235 0.130 RESID 21 (N): ----- -0.413 ----- -2.107 -5.232 -0.236 RESID 22 (Q): ----- -0.311 ----- -3.259 -3.000 -0.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 23 Average Difference: 0.135 +/- 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: 3.514 ppm Count: 20 Average Difference: 2.608 +/- 2.417 ppm DATA CS_STAT_INFO CB RMS: 4.099 ppm Count: 19 Average Difference: 3.503 +/- 2.187 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 20 Average Difference: -0.005 +/- 0.583 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.591 0.228 RESID 2 (L): CA 51.361 51.361 55.226 -3.865 RESID 2 (L): CB 40.525 40.525 43.986 -3.462 RESID 2 (L): H 8.432 8.432 8.336 0.096 RESID 3 (S): HA 4.747 4.747 4.681 0.066 RESID 3 (S): CA 57.051 57.051 57.222 -0.171 RESID 3 (S): CB 62.680 62.680 65.458 -2.778 RESID 3 (S): H 8.665 8.665 7.544 1.121 RESID 4 (Q): HA 4.483 4.483 4.261 0.222 RESID 4 (Q): CA 53.175 53.175 57.559 -4.384 RESID 4 (Q): CB 26.441 26.441 29.714 -3.273 RESID 4 (Q): H 8.242 8.242 8.778 -0.536 RESID 5 (G): CA 43.142 43.142 44.880 -1.738 RESID 5 (G): H 7.057 7.057 7.749 -0.692 RESID 6 (V): HA 3.977 3.977 4.378 -0.401 RESID 6 (V): CA 59.052 59.052 63.279 -4.227 RESID 6 (V): CB 31.843 31.843 32.483 -0.640 RESID 6 (V): H 8.325 8.325 8.194 0.131 RESID 7 (E): HA 5.031 5.031 4.919 0.112 RESID 7 (E): CA 50.017 50.017 52.434 -2.417 RESID 7 (E): CB 26.395 26.395 29.613 -3.218 RESID 7 (E): H 8.970 8.970 8.277 0.693 RESID 8 (P): HA 3.657 3.657 4.027 -0.370 RESID 8 (P): CA 61.427 61.427 62.678 -1.251 RESID 8 (P): CB 29.987 29.987 32.178 -2.191 RESID 9 (D): HA 4.490 4.490 4.780 -0.290 RESID 9 (D): CB 32.778 32.778 43.165 -10.387 RESID 9 (D): H 7.742 7.742 8.704 -0.962 RESID 10 (I): HA 3.980 3.980 4.185 -0.205 RESID 10 (I): CA 56.694 56.694 60.469 -3.775 RESID 10 (I): CB 37.376 37.376 36.876 0.500 RESID 10 (I): H 6.912 6.912 7.871 -0.959 RESID 11 (G): CA 44.374 44.374 47.150 -2.776 RESID 11 (G): H 8.381 8.381 8.647 -0.266 RESID 12 (Q): HA 4.305 4.305 4.288 0.017 RESID 12 (Q): CA 52.464 52.464 56.171 -3.707 RESID 12 (Q): CB 26.459 26.459 28.783 -2.324 RESID 12 (Q): H 8.824 8.824 8.417 0.407 RESID 13 (T): HA 4.473 4.473 4.893 -0.420 RESID 13 (T): CA 58.097 58.097 59.941 -1.844 RESID 13 (T): CB 67.244 67.244 71.641 -4.397 RESID 13 (T): H 8.353 8.353 7.648 0.705 RESID 14 (Y): HA 4.637 4.637 5.227 -0.590 RESID 14 (Y): CA 48.837 48.837 58.341 -9.504 RESID 14 (Y): CB 38.846 38.846 41.725 -2.879 RESID 14 (Y): H 8.730 8.730 9.326 -0.596 RESID 15 (F): HA 4.526 4.526 4.740 -0.214 RESID 15 (F): CA 57.055 57.055 57.280 -0.225 RESID 15 (F): CB 37.131 37.131 43.285 -6.154 RESID 15 (F): H 8.338 8.338 7.739 0.599 RESID 16 (E): HA 4.259 4.259 4.320 -0.061 RESID 16 (E): CA 53.525 53.525 55.196 -1.671 RESID 16 (E): CB 25.722 25.722 28.546 -2.824 RESID 16 (E): H 8.965 8.965 8.716 0.249 RESID 17 (E): HA 4.322 4.322 4.465 -0.143 RESID 17 (E): CA 53.193 53.193 55.392 -2.200 RESID 17 (E): CB 26.465 26.465 30.727 -4.262 RESID 17 (E): H 8.830 8.830 8.168 0.662 RESID 18 (S): HA 4.326 4.326 4.263 0.063 RESID 18 (S): CA 55.566 55.566 58.945 -3.379 RESID 18 (S): CB 61.011 61.011 63.724 -2.713 RESID 18 (S): H 8.367 8.367 8.591 -0.224 RESID 19 (R): HA 4.253 4.253 4.338 -0.085 RESID 19 (R): CA 59.143 59.143 55.481 3.662 RESID 19 (R): CB 28.021 28.021 28.480 -0.459 RESID 19 (R): H 8.301 8.301 8.734 -0.433 RESID 20 (I): HA 4.017 4.017 3.938 0.079 RESID 20 (I): CA 58.457 58.457 62.477 -4.020 RESID 20 (I): CB 35.948 35.948 37.704 -1.756 RESID 20 (I): H 8.014 8.014 7.909 0.105 RESID 21 (N): HA 4.557 4.557 4.911 -0.354 RESID 21 (N): CA 50.547 50.547 52.484 -1.937 RESID 21 (N): CB 35.964 35.964 40.324 -4.360 RESID 21 (N): H 8.383 8.383 8.124 0.259 RESID 22 (Q): HA 4.220 4.220 4.482 -0.262 RESID 22 (Q): CA 53.030 53.030 56.128 -3.098 RESID 22 (Q): CB 26.808 26.808 29.423 -2.615 RESID 22 (Q): H 8.219 8.219 8.787 -0.568 N HA C CA CB H RESID 3 (S): ----- 0.066 ----- -0.171 -2.778 1.121 RESID 4 (Q): ----- 0.222 ----- -4.384 -3.273 -0.536 RESID 5 (G): ----- ----- ----- -1.738 ----- -0.692 RESID 6 (V): ----- -0.401 ----- -4.227 -0.640 0.131 RESID 7 (E): ----- 0.112 ----- -2.417 -3.218 0.693 RESID 8 (P): ----- -0.370 ----- -1.251 -2.191 ----- RESID 9 (D): ----- -0.290 ----- ----- -10.387 -0.962 RESID 10 (I): ----- -0.205 ----- -3.775 0.500 -0.959 RESID 11 (G): ----- ----- ----- -2.776 ----- -0.266 RESID 12 (Q): ----- 0.017 ----- -3.707 -2.324 0.407 RESID 13 (T): ----- -0.420 ----- -1.844 -4.397 0.705 RESID 14 (Y): ----- -0.590 ----- -9.504 -2.879 -0.596 RESID 15 (F): ----- -0.214 ----- -0.225 -6.154 0.599 RESID 16 (E): ----- -0.061 ----- -1.671 -2.824 0.249 RESID 17 (E): ----- -0.143 ----- -2.200 -4.262 0.662 RESID 18 (S): ----- 0.063 ----- -3.379 -2.713 -0.224 RESID 19 (R): ----- -0.085 ----- 3.662 -0.459 -0.433 RESID 20 (I): ----- 0.079 ----- -4.020 -1.756 0.105 RESID 21 (N): ----- -0.354 ----- -1.937 -4.360 0.259 RESID 22 (Q): ----- -0.262 ----- -3.098 -2.615 -0.568 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 23 Average Difference: 0.092 +/- 0.237 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: 3.563 ppm Count: 20 Average Difference: 2.626 +/- 2.471 ppm DATA CS_STAT_INFO CB RMS: 3.891 ppm Count: 19 Average Difference: 3.168 +/- 2.321 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 20 Average Difference: 0.010 +/- 0.605 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.596 0.223 RESID 2 (L): CA 51.361 51.361 55.407 -4.046 RESID 2 (L): CB 40.525 40.525 43.962 -3.437 RESID 2 (L): H 8.432 8.432 8.458 -0.026 RESID 3 (S): HA 4.747 4.747 4.808 -0.061 RESID 3 (S): CA 57.051 57.051 57.285 -0.234 RESID 3 (S): CB 62.680 62.680 65.429 -2.749 RESID 3 (S): H 8.665 8.665 7.518 1.147 RESID 4 (Q): HA 4.483 4.483 4.232 0.251 RESID 4 (Q): CA 53.175 53.175 57.162 -3.987 RESID 4 (Q): CB 26.441 26.441 29.230 -2.789 RESID 4 (Q): H 8.242 8.242 8.519 -0.277 RESID 5 (G): CA 43.142 43.142 44.750 -1.608 RESID 5 (G): H 7.057 7.057 7.591 -0.534 RESID 6 (V): HA 3.977 3.977 4.518 -0.541 RESID 6 (V): CA 59.052 59.052 62.443 -3.391 RESID 6 (V): CB 31.843 31.843 34.681 -2.838 RESID 6 (V): H 8.325 8.325 8.476 -0.151 RESID 7 (E): HA 5.031 5.031 4.974 0.057 RESID 7 (E): CA 50.017 50.017 52.854 -2.837 RESID 7 (E): CB 26.395 26.395 30.725 -4.330 RESID 7 (E): H 8.970 8.970 8.602 0.368 RESID 8 (P): HA 3.657 3.657 3.868 -0.211 RESID 8 (P): CA 61.427 61.427 62.893 -1.466 RESID 8 (P): CB 29.987 29.987 32.066 -2.079 RESID 9 (D): HA 4.490 4.490 4.680 -0.190 RESID 9 (D): CB 32.778 32.778 42.881 -10.103 RESID 9 (D): H 7.742 7.742 8.475 -0.733 RESID 10 (I): HA 3.980 3.980 4.207 -0.227 RESID 10 (I): CA 56.694 56.694 60.367 -3.673 RESID 10 (I): CB 37.376 37.376 37.567 -0.191 RESID 10 (I): H 6.912 6.912 7.802 -0.890 RESID 11 (G): CA 44.374 44.374 46.406 -2.032 RESID 11 (G): H 8.381 8.381 8.352 0.029 RESID 12 (Q): HA 4.305 4.305 4.248 0.057 RESID 12 (Q): CA 52.464 52.464 57.114 -4.650 RESID 12 (Q): CB 26.459 26.459 29.179 -2.720 RESID 12 (Q): H 8.824 8.824 8.353 0.471 RESID 13 (T): HA 4.473 4.473 4.691 -0.218 RESID 13 (T): CA 58.097 58.097 60.037 -1.940 RESID 13 (T): CB 67.244 67.244 71.844 -4.600 RESID 13 (T): H 8.353 8.353 7.244 1.109 RESID 14 (Y): HA 4.637 4.637 5.005 -0.368 RESID 14 (Y): CA 48.837 48.837 58.680 -9.843 RESID 14 (Y): CB 38.846 38.846 41.358 -2.512 RESID 14 (Y): H 8.730 8.730 9.004 -0.274 RESID 15 (F): HA 4.526 4.526 4.812 -0.286 RESID 15 (F): CA 57.055 57.055 57.235 -0.180 RESID 15 (F): CB 37.131 37.131 43.402 -6.271 RESID 15 (F): H 8.338 8.338 7.942 0.396 RESID 16 (E): HA 4.259 4.259 4.325 -0.066 RESID 16 (E): CA 53.525 53.525 55.697 -2.171 RESID 16 (E): CB 25.722 25.722 28.499 -2.777 RESID 16 (E): H 8.965 8.965 8.745 0.220 RESID 17 (E): HA 4.322 4.322 4.251 0.071 RESID 17 (E): CA 53.193 53.193 57.760 -4.567 RESID 17 (E): CB 26.465 26.465 29.882 -3.417 RESID 17 (E): H 8.830 8.830 7.998 0.832 RESID 18 (S): HA 4.326 4.326 4.199 0.127 RESID 18 (S): CA 55.566 55.566 58.660 -3.094 RESID 18 (S): CB 61.011 61.011 63.042 -2.031 RESID 18 (S): H 8.367 8.367 8.398 -0.031 RESID 19 (R): HA 4.253 4.253 4.487 -0.234 RESID 19 (R): CA 59.143 59.143 55.511 3.632 RESID 19 (R): CB 28.021 28.021 29.842 -1.821 RESID 19 (R): H 8.301 8.301 8.058 0.243 RESID 20 (I): HA 4.017 4.017 4.299 -0.282 RESID 20 (I): CA 58.457 58.457 60.047 -1.590 RESID 20 (I): CB 35.948 35.948 38.215 -2.267 RESID 20 (I): H 8.014 8.014 8.225 -0.211 RESID 21 (N): HA 4.557 4.557 4.872 -0.315 RESID 21 (N): CA 50.547 50.547 52.228 -1.681 RESID 21 (N): CB 35.964 35.964 40.240 -4.276 RESID 21 (N): H 8.383 8.383 8.531 -0.148 RESID 22 (Q): HA 4.220 4.220 4.311 -0.091 RESID 22 (Q): CA 53.030 53.030 55.839 -2.809 RESID 22 (Q): CB 26.808 26.808 28.595 -1.786 RESID 22 (Q): H 8.219 8.219 8.479 -0.260 N HA C CA CB H RESID 3 (S): ----- -0.061 ----- -0.234 -2.749 1.147 RESID 4 (Q): ----- 0.251 ----- -3.987 -2.789 -0.277 RESID 5 (G): ----- ----- ----- -1.608 ----- -0.534 RESID 6 (V): ----- -0.541 ----- -3.391 -2.838 -0.151 RESID 7 (E): ----- 0.057 ----- -2.837 -4.330 0.368 RESID 8 (P): ----- -0.211 ----- -1.466 -2.079 ----- RESID 9 (D): ----- -0.190 ----- ----- -10.103 -0.733 RESID 10 (I): ----- -0.227 ----- -3.673 -0.191 -0.890 RESID 11 (G): ----- ----- ----- -2.032 ----- 0.029 RESID 12 (Q): ----- 0.057 ----- -4.650 -2.720 0.471 RESID 13 (T): ----- -0.218 ----- -1.940 -4.600 1.109 RESID 14 (Y): ----- -0.368 ----- -9.843 -2.512 -0.274 RESID 15 (F): ----- -0.286 ----- -0.180 -6.271 0.396 RESID 16 (E): ----- -0.066 ----- -2.171 -2.777 0.220 RESID 17 (E): ----- 0.071 ----- -4.567 -3.417 0.832 RESID 18 (S): ----- 0.127 ----- -3.094 -2.031 -0.031 RESID 19 (R): ----- -0.234 ----- 3.632 -1.821 0.243 RESID 20 (I): ----- -0.282 ----- -1.590 -2.267 -0.211 RESID 21 (N): ----- -0.315 ----- -1.681 -4.276 -0.148 RESID 22 (Q): ----- -0.091 ----- -2.809 -1.786 -0.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 23 Average Difference: 0.116 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.592 ppm Count: 20 Average Difference: 2.608 +/- 2.534 ppm DATA CS_STAT_INFO CB RMS: 3.893 ppm Count: 19 Average Difference: 3.315 +/- 2.097 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 20 Average Difference: -0.064 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.819 0.000 RESID 2 (L): CA 51.361 51.361 55.110 -3.749 RESID 2 (L): CB 40.525 40.525 43.227 -2.702 RESID 2 (L): H 8.432 8.432 8.329 0.103 RESID 3 (S): HA 4.747 4.747 4.690 0.057 RESID 3 (S): CA 57.051 57.051 56.999 0.051 RESID 3 (S): CB 62.680 62.680 65.294 -2.614 RESID 3 (S): H 8.665 8.665 7.563 1.102 RESID 4 (Q): HA 4.483 4.483 4.430 0.053 RESID 4 (Q): CA 53.175 53.175 57.265 -4.090 RESID 4 (Q): CB 26.441 26.441 29.395 -2.954 RESID 4 (Q): H 8.242 8.242 8.713 -0.471 RESID 5 (G): CA 43.142 43.142 44.948 -1.806 RESID 5 (G): H 7.057 7.057 7.114 -0.057 RESID 6 (V): HA 3.977 3.977 4.197 -0.220 RESID 6 (V): CA 59.052 59.052 62.881 -3.829 RESID 6 (V): CB 31.843 31.843 33.031 -1.188 RESID 6 (V): H 8.325 8.325 8.155 0.170 RESID 7 (E): HA 5.031 5.031 4.908 0.123 RESID 7 (E): CA 50.017 50.017 52.656 -2.639 RESID 7 (E): CB 26.395 26.395 30.402 -4.007 RESID 7 (E): H 8.970 8.970 8.441 0.529 RESID 8 (P): HA 3.657 3.657 3.872 -0.215 RESID 8 (P): CA 61.427 61.427 62.851 -1.424 RESID 8 (P): CB 29.987 29.987 32.420 -2.433 RESID 9 (D): HA 4.490 4.490 4.676 -0.186 RESID 9 (D): CB 32.778 32.778 43.209 -10.431 RESID 9 (D): H 7.742 7.742 8.645 -0.903 RESID 10 (I): HA 3.980 3.980 4.327 -0.347 RESID 10 (I): CA 56.694 56.694 59.690 -2.996 RESID 10 (I): CB 37.376 37.376 39.085 -1.709 RESID 10 (I): H 6.912 6.912 7.754 -0.842 RESID 11 (G): CA 44.374 44.374 46.846 -2.472 RESID 11 (G): H 8.381 8.381 8.621 -0.240 RESID 12 (Q): HA 4.305 4.305 4.533 -0.228 RESID 12 (Q): CA 52.464 52.464 54.980 -2.516 RESID 12 (Q): CB 26.459 26.459 30.334 -3.875 RESID 12 (Q): H 8.824 8.824 8.417 0.407 RESID 13 (T): HA 4.473 4.473 4.980 -0.507 RESID 13 (T): CA 58.097 58.097 60.014 -1.917 RESID 13 (T): CB 67.244 67.244 71.827 -4.583 RESID 13 (T): H 8.353 8.353 7.982 0.371 RESID 14 (Y): HA 4.637 4.637 5.236 -0.599 RESID 14 (Y): CA 48.837 48.837 57.925 -9.088 RESID 14 (Y): CB 38.846 38.846 41.352 -2.506 RESID 14 (Y): H 8.730 8.730 9.053 -0.323 RESID 15 (F): HA 4.526 4.526 4.772 -0.246 RESID 15 (F): CA 57.055 57.055 56.622 0.433 RESID 15 (F): CB 37.131 37.131 43.741 -6.610 RESID 15 (F): H 8.338 8.338 7.868 0.470 RESID 16 (E): HA 4.259 4.259 4.163 0.096 RESID 16 (E): CA 53.525 53.525 57.409 -3.884 RESID 16 (E): CB 25.722 25.722 29.517 -3.795 RESID 16 (E): H 8.965 8.965 8.763 0.202 RESID 17 (E): HA 4.322 4.322 4.632 -0.310 RESID 17 (E): CA 53.193 53.193 55.434 -2.241 RESID 17 (E): CB 26.465 26.465 31.086 -4.621 RESID 17 (E): H 8.830 8.830 8.121 0.709 RESID 18 (S): HA 4.326 4.326 4.642 -0.316 RESID 18 (S): CA 55.566 55.566 58.330 -2.764 RESID 18 (S): CB 61.011 61.011 64.025 -3.014 RESID 18 (S): H 8.367 8.367 8.875 -0.508 RESID 19 (R): HA 4.253 4.253 4.304 -0.051 RESID 19 (R): CA 59.143 59.143 55.964 3.179 RESID 19 (R): CB 28.021 28.021 28.525 -0.504 RESID 19 (R): H 8.301 8.301 8.355 -0.054 RESID 20 (I): HA 4.017 4.017 4.031 -0.014 RESID 20 (I): CA 58.457 58.457 61.489 -3.032 RESID 20 (I): CB 35.948 35.948 38.471 -2.523 RESID 20 (I): H 8.014 8.014 7.612 0.402 RESID 21 (N): HA 4.557 4.557 4.816 -0.259 RESID 21 (N): CA 50.547 50.547 53.070 -2.523 RESID 21 (N): CB 35.964 35.964 37.765 -1.801 RESID 21 (N): H 8.383 8.383 8.725 -0.342 RESID 22 (Q): HA 4.220 4.220 4.274 -0.054 RESID 22 (Q): CA 53.030 53.030 56.662 -3.632 RESID 22 (Q): CB 26.808 26.808 29.310 -2.502 RESID 22 (Q): H 8.219 8.219 8.845 -0.626 N HA C CA CB H RESID 3 (S): ----- 0.057 ----- 0.051 -2.614 1.102 RESID 4 (Q): ----- 0.053 ----- -4.090 -2.954 -0.471 RESID 5 (G): ----- ----- ----- -1.806 ----- -0.057 RESID 6 (V): ----- -0.220 ----- -3.829 -1.188 0.170 RESID 7 (E): ----- 0.123 ----- -2.639 -4.007 0.529 RESID 8 (P): ----- -0.215 ----- -1.424 -2.433 ----- RESID 9 (D): ----- -0.186 ----- ----- -10.431 -0.903 RESID 10 (I): ----- -0.347 ----- -2.996 -1.709 -0.842 RESID 11 (G): ----- ----- ----- -2.472 ----- -0.240 RESID 12 (Q): ----- -0.228 ----- -2.516 -3.875 0.407 RESID 13 (T): ----- -0.507 ----- -1.917 -4.583 0.371 RESID 14 (Y): ----- -0.599 ----- -9.088 -2.506 -0.323 RESID 15 (F): ----- -0.246 ----- 0.433 -6.610 0.470 RESID 16 (E): ----- 0.096 ----- -3.884 -3.795 0.202 RESID 17 (E): ----- -0.310 ----- -2.241 -4.621 0.709 RESID 18 (S): ----- -0.316 ----- -2.764 -3.014 -0.508 RESID 19 (R): ----- -0.051 ----- 3.179 -0.504 -0.054 RESID 20 (I): ----- -0.014 ----- -3.032 -2.523 0.402 RESID 21 (N): ----- -0.259 ----- -2.523 -1.801 -0.342 RESID 22 (Q): ----- -0.054 ----- -3.632 -2.502 -0.626 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 23 Average Difference: 0.135 +/- 0.202 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: 3.407 ppm Count: 20 Average Difference: 2.547 +/- 2.322 ppm DATA CS_STAT_INFO CB RMS: 4.006 ppm Count: 19 Average Difference: 3.388 +/- 2.196 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 20 Average Difference: -0.005 +/- 0.535 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.617 0.202 RESID 2 (L): CA 51.361 51.361 55.700 -4.340 RESID 2 (L): CB 40.525 40.525 43.742 -3.217 RESID 2 (L): H 8.432 8.432 8.486 -0.054 RESID 3 (S): HA 4.747 4.747 4.671 0.076 RESID 3 (S): CA 57.051 57.051 57.050 0.001 RESID 3 (S): CB 62.680 62.680 65.611 -2.931 RESID 3 (S): H 8.665 8.665 7.552 1.113 RESID 4 (Q): HA 4.483 4.483 4.214 0.269 RESID 4 (Q): CA 53.175 53.175 56.234 -3.059 RESID 4 (Q): CB 26.441 26.441 29.598 -3.157 RESID 4 (Q): H 8.242 8.242 8.664 -0.422 RESID 5 (G): CA 43.142 43.142 44.736 -1.594 RESID 5 (G): H 7.057 7.057 7.595 -0.538 RESID 6 (V): HA 3.977 3.977 4.430 -0.453 RESID 6 (V): CA 59.052 59.052 62.952 -3.900 RESID 6 (V): CB 31.843 31.843 32.828 -0.985 RESID 6 (V): H 8.325 8.325 8.145 0.180 RESID 7 (E): HA 5.031 5.031 4.886 0.145 RESID 7 (E): CA 50.017 50.017 52.646 -2.629 RESID 7 (E): CB 26.395 26.395 31.068 -4.673 RESID 7 (E): H 8.970 8.970 8.283 0.687 RESID 8 (P): HA 3.657 3.657 4.017 -0.360 RESID 8 (P): CA 61.427 61.427 62.442 -1.015 RESID 8 (P): CB 29.987 29.987 31.041 -1.054 RESID 9 (D): HA 4.490 4.490 4.420 0.070 RESID 9 (D): CB 32.778 32.778 41.221 -8.443 RESID 9 (D): H 7.742 7.742 8.078 -0.336 RESID 10 (I): HA 3.980 3.980 4.162 -0.182 RESID 10 (I): CA 56.694 56.694 60.714 -4.019 RESID 10 (I): CB 37.376 37.376 38.608 -1.232 RESID 10 (I): H 6.912 6.912 8.033 -1.121 RESID 11 (G): CA 44.374 44.374 47.046 -2.672 RESID 11 (G): H 8.381 8.381 8.576 -0.195 RESID 12 (Q): HA 4.305 4.305 4.228 0.077 RESID 12 (Q): CA 52.464 52.464 57.634 -5.170 RESID 12 (Q): CB 26.459 26.459 29.328 -2.869 RESID 12 (Q): H 8.824 8.824 8.375 0.449 RESID 13 (T): HA 4.473 4.473 4.754 -0.281 RESID 13 (T): CA 58.097 58.097 60.210 -2.113 RESID 13 (T): CB 67.244 67.244 71.607 -4.363 RESID 13 (T): H 8.353 8.353 6.998 1.355 RESID 14 (Y): HA 4.637 4.637 5.116 -0.479 RESID 14 (Y): CA 48.837 48.837 57.780 -8.943 RESID 14 (Y): CB 38.846 38.846 40.294 -1.448 RESID 14 (Y): H 8.730 8.730 9.221 -0.491 RESID 15 (F): HA 4.526 4.526 4.797 -0.271 RESID 15 (F): CA 57.055 57.055 56.520 0.535 RESID 15 (F): CB 37.131 37.131 42.946 -5.815 RESID 15 (F): H 8.338 8.338 8.090 0.248 RESID 16 (E): HA 4.259 4.259 4.187 0.072 RESID 16 (E): CA 53.525 53.525 56.317 -2.792 RESID 16 (E): CB 25.722 25.722 28.497 -2.775 RESID 16 (E): H 8.965 8.965 8.919 0.046 RESID 17 (E): HA 4.322 4.322 4.327 -0.005 RESID 17 (E): CA 53.193 53.193 56.631 -3.438 RESID 17 (E): CB 26.465 26.465 28.988 -2.523 RESID 17 (E): H 8.830 8.830 8.064 0.766 RESID 18 (S): HA 4.326 4.326 4.704 -0.378 RESID 18 (S): CA 55.566 55.566 58.520 -2.954 RESID 18 (S): CB 61.011 61.011 65.269 -4.258 RESID 18 (S): H 8.367 8.367 7.964 0.403 RESID 19 (R): HA 4.253 4.253 4.589 -0.336 RESID 19 (R): CA 59.143 59.143 55.393 3.750 RESID 19 (R): CB 28.021 28.021 30.439 -2.418 RESID 19 (R): H 8.301 8.301 8.800 -0.499 RESID 20 (I): HA 4.017 4.017 3.856 0.161 RESID 20 (I): CA 58.457 58.457 62.097 -3.640 RESID 20 (I): CB 35.948 35.948 37.790 -1.842 RESID 20 (I): H 8.014 8.014 7.825 0.189 RESID 21 (N): HA 4.557 4.557 4.922 -0.365 RESID 21 (N): CA 50.547 50.547 52.465 -1.918 RESID 21 (N): CB 35.964 35.964 40.064 -4.100 RESID 21 (N): H 8.383 8.383 8.130 0.253 RESID 22 (Q): HA 4.220 4.220 4.367 -0.147 RESID 22 (Q): CA 53.030 53.030 55.926 -2.896 RESID 22 (Q): CB 26.808 26.808 29.296 -2.488 RESID 22 (Q): H 8.219 8.219 8.533 -0.314 N HA C CA CB H RESID 3 (S): ----- 0.076 ----- 0.001 -2.931 1.113 RESID 4 (Q): ----- 0.269 ----- -3.059 -3.157 -0.422 RESID 5 (G): ----- ----- ----- -1.594 ----- -0.538 RESID 6 (V): ----- -0.453 ----- -3.900 -0.985 0.180 RESID 7 (E): ----- 0.145 ----- -2.629 -4.673 0.687 RESID 8 (P): ----- -0.360 ----- -1.015 -1.054 ----- RESID 9 (D): ----- 0.070 ----- ----- -8.443 -0.336 RESID 10 (I): ----- -0.182 ----- -4.019 -1.232 -1.121 RESID 11 (G): ----- ----- ----- -2.672 ----- -0.195 RESID 12 (Q): ----- 0.077 ----- -5.170 -2.869 0.449 RESID 13 (T): ----- -0.281 ----- -2.113 -4.363 1.355 RESID 14 (Y): ----- -0.479 ----- -8.943 -1.448 -0.491 RESID 15 (F): ----- -0.271 ----- 0.535 -5.815 0.248 RESID 16 (E): ----- 0.072 ----- -2.792 -2.775 0.046 RESID 17 (E): ----- -0.005 ----- -3.438 -2.523 0.766 RESID 18 (S): ----- -0.378 ----- -2.954 -4.258 0.403 RESID 19 (R): ----- -0.336 ----- 3.750 -2.418 -0.499 RESID 20 (I): ----- 0.161 ----- -3.640 -1.842 0.189 RESID 21 (N): ----- -0.365 ----- -1.918 -4.100 0.253 RESID 22 (Q): ----- -0.147 ----- -2.896 -2.488 -0.314 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: 0.095 +/- 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: 3.580 ppm Count: 20 Average Difference: 2.640 +/- 2.481 ppm DATA CS_STAT_INFO CB RMS: 3.651 ppm Count: 19 Average Difference: 3.189 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 20 Average Difference: -0.086 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.570 0.249 RESID 2 (L): CA 51.361 51.361 55.293 -3.932 RESID 2 (L): CB 40.525 40.525 42.991 -2.466 RESID 2 (L): H 8.432 8.432 8.476 -0.044 RESID 3 (S): HA 4.747 4.747 4.627 0.120 RESID 3 (S): CA 57.051 57.051 57.066 -0.014 RESID 3 (S): CB 62.680 62.680 66.537 -3.857 RESID 3 (S): H 8.665 8.665 7.473 1.192 RESID 4 (Q): HA 4.483 4.483 4.450 0.033 RESID 4 (Q): CA 53.175 53.175 57.105 -3.930 RESID 4 (Q): CB 26.441 26.441 29.686 -3.245 RESID 4 (Q): H 8.242 8.242 8.714 -0.472 RESID 5 (G): CA 43.142 43.142 45.243 -2.101 RESID 5 (G): H 7.057 7.057 7.539 -0.482 RESID 6 (V): HA 3.977 3.977 4.226 -0.249 RESID 6 (V): CA 59.052 59.052 62.949 -3.897 RESID 6 (V): CB 31.843 31.843 32.889 -1.046 RESID 6 (V): H 8.325 8.325 8.566 -0.241 RESID 7 (E): HA 5.031 5.031 4.885 0.146 RESID 7 (E): CA 50.017 50.017 52.207 -2.190 RESID 7 (E): CB 26.395 26.395 29.999 -3.604 RESID 7 (E): H 8.970 8.970 8.392 0.578 RESID 8 (P): HA 3.657 3.657 3.793 -0.136 RESID 8 (P): CA 61.427 61.427 61.732 -0.305 RESID 8 (P): CB 29.987 29.987 30.676 -0.689 RESID 9 (D): HA 4.490 4.490 4.332 0.158 RESID 9 (D): CB 32.778 32.778 41.172 -8.394 RESID 9 (D): H 7.742 7.742 8.337 -0.595 RESID 10 (I): HA 3.980 3.980 4.101 -0.121 RESID 10 (I): CA 56.694 56.694 60.098 -3.404 RESID 10 (I): CB 37.376 37.376 37.679 -0.303 RESID 10 (I): H 6.912 6.912 7.759 -0.847 RESID 11 (G): CA 44.374 44.374 46.472 -2.098 RESID 11 (G): H 8.381 8.381 8.352 0.029 RESID 12 (Q): HA 4.305 4.305 4.183 0.122 RESID 12 (Q): CA 52.464 52.464 57.687 -5.223 RESID 12 (Q): CB 26.459 26.459 28.961 -2.502 RESID 12 (Q): H 8.824 8.824 8.410 0.414 RESID 13 (T): HA 4.473 4.473 4.758 -0.285 RESID 13 (T): CA 58.097 58.097 60.414 -2.317 RESID 13 (T): CB 67.244 67.244 71.808 -4.564 RESID 13 (T): H 8.353 8.353 7.231 1.122 RESID 14 (Y): HA 4.637 4.637 5.079 -0.442 RESID 14 (Y): CA 48.837 48.837 58.964 -10.127 RESID 14 (Y): CB 38.846 38.846 41.270 -2.424 RESID 14 (Y): H 8.730 8.730 9.182 -0.452 RESID 15 (F): HA 4.526 4.526 4.719 -0.193 RESID 15 (F): CA 57.055 57.055 56.971 0.083 RESID 15 (F): CB 37.131 37.131 43.673 -6.542 RESID 15 (F): H 8.338 8.338 7.859 0.479 RESID 16 (E): HA 4.259 4.259 4.331 -0.072 RESID 16 (E): CA 53.525 53.525 56.582 -3.057 RESID 16 (E): CB 25.722 25.722 28.254 -2.532 RESID 16 (E): H 8.965 8.965 8.695 0.270 RESID 17 (E): HA 4.322 4.322 4.360 -0.038 RESID 17 (E): CA 53.193 53.193 56.826 -3.633 RESID 17 (E): CB 26.465 26.465 29.980 -3.515 RESID 17 (E): H 8.830 8.830 8.125 0.705 RESID 18 (S): HA 4.326 4.326 4.222 0.104 RESID 18 (S): CA 55.566 55.566 59.135 -3.569 RESID 18 (S): CB 61.011 61.011 62.385 -1.374 RESID 18 (S): H 8.367 8.367 8.472 -0.105 RESID 19 (R): HA 4.253 4.253 4.482 -0.229 RESID 19 (R): CA 59.143 59.143 55.730 3.413 RESID 19 (R): CB 28.021 28.021 30.997 -2.977 RESID 19 (R): H 8.301 8.301 8.425 -0.124 RESID 20 (I): HA 4.017 4.017 3.960 0.057 RESID 20 (I): CA 58.457 58.457 61.901 -3.444 RESID 20 (I): CB 35.948 35.948 37.603 -1.655 RESID 20 (I): H 8.014 8.014 7.964 0.050 RESID 21 (N): HA 4.557 4.557 4.694 -0.137 RESID 21 (N): CA 50.547 50.547 53.060 -2.513 RESID 21 (N): CB 35.964 35.964 37.884 -1.920 RESID 21 (N): H 8.383 8.383 8.779 -0.396 RESID 22 (Q): HA 4.220 4.220 4.069 0.151 RESID 22 (Q): CA 53.030 53.030 56.604 -3.574 RESID 22 (Q): CB 26.808 26.808 29.442 -2.634 RESID 22 (Q): H 8.219 8.219 7.911 0.308 N HA C CA CB H RESID 3 (S): ----- 0.120 ----- -0.014 -3.857 1.192 RESID 4 (Q): ----- 0.033 ----- -3.930 -3.245 -0.472 RESID 5 (G): ----- ----- ----- -2.101 ----- -0.482 RESID 6 (V): ----- -0.249 ----- -3.897 -1.046 -0.241 RESID 7 (E): ----- 0.146 ----- -2.190 -3.604 0.578 RESID 8 (P): ----- -0.136 ----- -0.305 -0.689 ----- RESID 9 (D): ----- 0.158 ----- ----- -8.394 -0.595 RESID 10 (I): ----- -0.121 ----- -3.404 -0.303 -0.847 RESID 11 (G): ----- ----- ----- -2.098 ----- 0.029 RESID 12 (Q): ----- 0.122 ----- -5.223 -2.502 0.414 RESID 13 (T): ----- -0.285 ----- -2.317 -4.564 1.122 RESID 14 (Y): ----- -0.442 ----- -10.127 -2.424 -0.452 RESID 15 (F): ----- -0.193 ----- 0.083 -6.542 0.479 RESID 16 (E): ----- -0.072 ----- -3.057 -2.532 0.270 RESID 17 (E): ----- -0.038 ----- -3.633 -3.515 0.705 RESID 18 (S): ----- 0.104 ----- -3.569 -1.374 -0.105 RESID 19 (R): ----- -0.229 ----- 3.413 -2.977 -0.124 RESID 20 (I): ----- 0.057 ----- -3.444 -1.655 0.050 RESID 21 (N): ----- -0.137 ----- -2.513 -1.920 -0.396 RESID 22 (Q): ----- 0.151 ----- -3.574 -2.634 0.308 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 23 Average Difference: 0.069 +/- 0.188 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: 3.771 ppm Count: 20 Average Difference: 2.792 +/- 2.602 ppm DATA CS_STAT_INFO CB RMS: 3.519 ppm Count: 19 Average Difference: 2.960 +/- 1.954 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 20 Average Difference: -0.069 +/- 0.560 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.758 0.061 RESID 2 (L): CA 51.361 51.361 55.040 -3.679 RESID 2 (L): CB 40.525 40.525 43.216 -2.691 RESID 2 (L): H 8.432 8.432 8.025 0.407 RESID 3 (S): HA 4.747 4.747 4.778 -0.031 RESID 3 (S): CA 57.051 57.051 57.489 -0.438 RESID 3 (S): CB 62.680 62.680 65.409 -2.729 RESID 3 (S): H 8.665 8.665 7.664 1.001 RESID 4 (Q): HA 4.483 4.483 4.255 0.228 RESID 4 (Q): CA 53.175 53.175 57.334 -4.159 RESID 4 (Q): CB 26.441 26.441 29.294 -2.853 RESID 4 (Q): H 8.242 8.242 8.614 -0.372 RESID 5 (G): CA 43.142 43.142 44.351 -1.209 RESID 5 (G): H 7.057 7.057 7.458 -0.401 RESID 6 (V): HA 3.977 3.977 4.268 -0.291 RESID 6 (V): CA 59.052 59.052 63.302 -4.250 RESID 6 (V): CB 31.843 31.843 33.222 -1.379 RESID 6 (V): H 8.325 8.325 8.441 -0.116 RESID 7 (E): HA 5.031 5.031 4.977 0.054 RESID 7 (E): CA 50.017 50.017 52.752 -2.735 RESID 7 (E): CB 26.395 26.395 30.672 -4.277 RESID 7 (E): H 8.970 8.970 8.502 0.468 RESID 8 (P): HA 3.657 3.657 4.081 -0.424 RESID 8 (P): CA 61.427 61.427 62.995 -1.568 RESID 8 (P): CB 29.987 29.987 32.176 -2.189 RESID 9 (D): HA 4.490 4.490 4.629 -0.139 RESID 9 (D): CB 32.778 32.778 41.927 -9.149 RESID 9 (D): H 7.742 7.742 8.242 -0.500 RESID 10 (I): HA 3.980 3.980 3.947 0.033 RESID 10 (I): CA 56.694 56.694 62.233 -5.539 RESID 10 (I): CB 37.376 37.376 38.747 -1.371 RESID 10 (I): H 6.912 6.912 7.752 -0.840 RESID 11 (G): CA 44.374 44.374 45.946 -1.572 RESID 11 (G): H 8.381 8.381 8.381 -0.000 RESID 12 (Q): HA 4.305 4.305 4.136 0.169 RESID 12 (Q): CA 52.464 52.464 57.598 -5.134 RESID 12 (Q): CB 26.459 26.459 29.190 -2.731 RESID 12 (Q): H 8.824 8.824 8.111 0.713 RESID 13 (T): HA 4.473 4.473 4.480 -0.007 RESID 13 (T): CA 58.097 58.097 59.681 -1.584 RESID 13 (T): CB 67.244 67.244 71.838 -4.594 RESID 13 (T): H 8.353 8.353 7.271 1.082 RESID 14 (Y): HA 4.637 4.637 5.230 -0.593 RESID 14 (Y): CA 48.837 48.837 58.245 -9.408 RESID 14 (Y): CB 38.846 38.846 41.301 -2.455 RESID 14 (Y): H 8.730 8.730 8.848 -0.118 RESID 15 (F): HA 4.526 4.526 4.683 -0.157 RESID 15 (F): CA 57.055 57.055 56.699 0.356 RESID 15 (F): CB 37.131 37.131 43.298 -6.167 RESID 15 (F): H 8.338 8.338 7.818 0.520 RESID 16 (E): HA 4.259 4.259 4.080 0.179 RESID 16 (E): CA 53.525 53.525 58.227 -4.702 RESID 16 (E): CB 25.722 25.722 30.170 -4.448 RESID 16 (E): H 8.965 8.965 8.630 0.335 RESID 17 (E): HA 4.322 4.322 4.482 -0.160 RESID 17 (E): CA 53.193 53.193 56.993 -3.800 RESID 17 (E): CB 26.465 26.465 30.837 -4.372 RESID 17 (E): H 8.830 8.830 8.908 -0.078 RESID 18 (S): HA 4.326 4.326 4.384 -0.058 RESID 18 (S): CA 55.566 55.566 59.477 -3.911 RESID 18 (S): CB 61.011 61.011 62.336 -1.325 RESID 18 (S): H 8.367 8.367 8.393 -0.026 RESID 19 (R): HA 4.253 4.253 4.249 0.004 RESID 19 (R): CA 59.143 59.143 56.438 2.704 RESID 19 (R): CB 28.021 28.021 30.260 -2.239 RESID 19 (R): H 8.301 8.301 7.955 0.346 RESID 20 (I): HA 4.017 4.017 3.845 0.172 RESID 20 (I): CA 58.457 58.457 61.994 -3.537 RESID 20 (I): CB 35.948 35.948 38.125 -2.177 RESID 20 (I): H 8.014 8.014 7.508 0.506 RESID 21 (N): HA 4.557 4.557 4.680 -0.123 RESID 21 (N): CA 50.547 50.547 53.140 -2.593 RESID 21 (N): CB 35.964 35.964 38.310 -2.346 RESID 21 (N): H 8.383 8.383 8.321 0.062 RESID 22 (Q): HA 4.220 4.220 4.345 -0.125 RESID 22 (Q): CA 53.030 53.030 55.869 -2.839 RESID 22 (Q): CB 26.808 26.808 29.404 -2.596 RESID 22 (Q): H 8.219 8.219 8.445 -0.226 N HA C CA CB H RESID 3 (S): ----- -0.031 ----- -0.438 -2.729 1.001 RESID 4 (Q): ----- 0.228 ----- -4.159 -2.853 -0.372 RESID 5 (G): ----- ----- ----- -1.209 ----- -0.401 RESID 6 (V): ----- -0.291 ----- -4.250 -1.379 -0.116 RESID 7 (E): ----- 0.054 ----- -2.735 -4.277 0.468 RESID 8 (P): ----- -0.424 ----- -1.568 -2.189 ----- RESID 9 (D): ----- -0.139 ----- ----- -9.149 -0.500 RESID 10 (I): ----- 0.033 ----- -5.539 -1.371 -0.840 RESID 11 (G): ----- ----- ----- -1.572 ----- -0.000 RESID 12 (Q): ----- 0.169 ----- -5.134 -2.731 0.713 RESID 13 (T): ----- -0.007 ----- -1.584 -4.594 1.082 RESID 14 (Y): ----- -0.593 ----- -9.408 -2.455 -0.118 RESID 15 (F): ----- -0.157 ----- 0.356 -6.167 0.520 RESID 16 (E): ----- 0.179 ----- -4.702 -4.448 0.335 RESID 17 (E): ----- -0.160 ----- -3.800 -4.372 -0.078 RESID 18 (S): ----- -0.058 ----- -3.911 -1.325 -0.026 RESID 19 (R): ----- 0.004 ----- 2.704 -2.239 0.346 RESID 20 (I): ----- 0.172 ----- -3.537 -2.177 0.506 RESID 21 (N): ----- -0.123 ----- -2.593 -2.346 0.062 RESID 22 (Q): ----- -0.125 ----- -2.839 -2.596 -0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 23 Average Difference: 0.041 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.857 ppm Count: 20 Average Difference: 2.980 +/- 2.513 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 19 Average Difference: 3.268 +/- 1.912 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 20 Average Difference: -0.138 +/- 0.502 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.541 0.278 RESID 2 (L): CA 51.361 51.361 54.896 -3.535 RESID 2 (L): CB 40.525 40.525 43.310 -2.785 RESID 2 (L): H 8.432 8.432 8.330 0.102 RESID 3 (S): HA 4.747 4.747 4.720 0.027 RESID 3 (S): CA 57.051 57.051 56.571 0.480 RESID 3 (S): CB 62.680 62.680 65.976 -3.296 RESID 3 (S): H 8.665 8.665 7.428 1.237 RESID 4 (Q): HA 4.483 4.483 4.363 0.120 RESID 4 (Q): CA 53.175 53.175 57.581 -4.406 RESID 4 (Q): CB 26.441 26.441 29.620 -3.179 RESID 4 (Q): H 8.242 8.242 8.944 -0.702 RESID 5 (G): CA 43.142 43.142 45.021 -1.879 RESID 5 (G): H 7.057 7.057 7.096 -0.039 RESID 6 (V): HA 3.977 3.977 4.157 -0.180 RESID 6 (V): CA 59.052 59.052 62.764 -3.712 RESID 6 (V): CB 31.843 31.843 33.281 -1.438 RESID 6 (V): H 8.325 8.325 8.421 -0.096 RESID 7 (E): HA 5.031 5.031 4.899 0.132 RESID 7 (E): CA 50.017 50.017 52.474 -2.457 RESID 7 (E): CB 26.395 26.395 30.626 -4.231 RESID 7 (E): H 8.970 8.970 8.473 0.497 RESID 8 (P): HA 3.657 3.657 4.009 -0.352 RESID 8 (P): CA 61.427 61.427 63.108 -1.681 RESID 8 (P): CB 29.987 29.987 32.105 -2.118 RESID 9 (D): HA 4.490 4.490 4.737 -0.247 RESID 9 (D): CB 32.778 32.778 42.885 -10.107 RESID 9 (D): H 7.742 7.742 8.524 -0.782 RESID 10 (I): HA 3.980 3.980 4.244 -0.264 RESID 10 (I): CA 56.694 56.694 59.891 -3.196 RESID 10 (I): CB 37.376 37.376 37.929 -0.554 RESID 10 (I): H 6.912 6.912 7.642 -0.730 RESID 11 (G): CA 44.374 44.374 47.288 -2.914 RESID 11 (G): H 8.381 8.381 8.359 0.022 RESID 12 (Q): HA 4.305 4.305 4.349 -0.044 RESID 12 (Q): CA 52.464 52.464 56.213 -3.749 RESID 12 (Q): CB 26.459 26.459 29.680 -3.221 RESID 12 (Q): H 8.824 8.824 8.351 0.473 RESID 13 (T): HA 4.473 4.473 4.736 -0.263 RESID 13 (T): CA 58.097 58.097 59.370 -1.273 RESID 13 (T): CB 67.244 67.244 71.642 -4.398 RESID 13 (T): H 8.353 8.353 7.153 1.200 RESID 14 (Y): HA 4.637 4.637 5.124 -0.487 RESID 14 (Y): CA 48.837 48.837 58.682 -9.845 RESID 14 (Y): CB 38.846 38.846 41.985 -3.139 RESID 14 (Y): H 8.730 8.730 9.118 -0.388 RESID 15 (F): HA 4.526 4.526 4.801 -0.275 RESID 15 (F): CA 57.055 57.055 57.162 -0.107 RESID 15 (F): CB 37.131 37.131 43.424 -6.293 RESID 15 (F): H 8.338 8.338 7.855 0.483 RESID 16 (E): HA 4.259 4.259 4.247 0.012 RESID 16 (E): CA 53.525 53.525 56.598 -3.073 RESID 16 (E): CB 25.722 25.722 27.982 -2.260 RESID 16 (E): H 8.965 8.965 8.864 0.101 RESID 17 (E): HA 4.322 4.322 4.245 0.077 RESID 17 (E): CA 53.193 53.193 58.436 -5.243 RESID 17 (E): CB 26.465 26.465 30.352 -3.887 RESID 17 (E): H 8.830 8.830 8.630 0.200 RESID 18 (S): HA 4.326 4.326 4.577 -0.251 RESID 18 (S): CA 55.566 55.566 58.473 -2.907 RESID 18 (S): CB 61.011 61.011 64.076 -3.065 RESID 18 (S): H 8.367 8.367 7.779 0.588 RESID 19 (R): HA 4.253 4.253 4.614 -0.361 RESID 19 (R): CA 59.143 59.143 55.452 3.692 RESID 19 (R): CB 28.021 28.021 31.178 -3.157 RESID 19 (R): H 8.301 8.301 8.617 -0.316 RESID 20 (I): HA 4.017 4.017 3.895 0.122 RESID 20 (I): CA 58.457 58.457 63.023 -4.566 RESID 20 (I): CB 35.948 35.948 38.388 -2.440 RESID 20 (I): H 8.014 8.014 7.725 0.289 RESID 21 (N): HA 4.557 4.557 4.901 -0.344 RESID 21 (N): CA 50.547 50.547 52.543 -1.996 RESID 21 (N): CB 35.964 35.964 40.207 -4.243 RESID 21 (N): H 8.383 8.383 8.419 -0.036 RESID 22 (Q): HA 4.220 4.220 4.585 -0.365 RESID 22 (Q): CA 53.030 53.030 55.755 -2.725 RESID 22 (Q): CB 26.808 26.808 28.508 -1.700 RESID 22 (Q): H 8.219 8.219 8.588 -0.369 N HA C CA CB H RESID 3 (S): ----- 0.027 ----- 0.480 -3.296 1.237 RESID 4 (Q): ----- 0.120 ----- -4.406 -3.179 -0.702 RESID 5 (G): ----- ----- ----- -1.879 ----- -0.039 RESID 6 (V): ----- -0.180 ----- -3.712 -1.438 -0.096 RESID 7 (E): ----- 0.132 ----- -2.457 -4.231 0.497 RESID 8 (P): ----- -0.352 ----- -1.681 -2.118 ----- RESID 9 (D): ----- -0.247 ----- ----- -10.107 -0.782 RESID 10 (I): ----- -0.264 ----- -3.196 -0.554 -0.730 RESID 11 (G): ----- ----- ----- -2.914 ----- 0.022 RESID 12 (Q): ----- -0.044 ----- -3.749 -3.221 0.473 RESID 13 (T): ----- -0.263 ----- -1.273 -4.398 1.200 RESID 14 (Y): ----- -0.487 ----- -9.845 -3.139 -0.388 RESID 15 (F): ----- -0.275 ----- -0.107 -6.293 0.483 RESID 16 (E): ----- 0.012 ----- -3.073 -2.260 0.101 RESID 17 (E): ----- 0.077 ----- -5.243 -3.887 0.200 RESID 18 (S): ----- -0.251 ----- -2.907 -3.065 0.588 RESID 19 (R): ----- -0.361 ----- 3.692 -3.157 -0.316 RESID 20 (I): ----- 0.122 ----- -4.566 -2.440 0.289 RESID 21 (N): ----- -0.344 ----- -1.996 -4.243 -0.036 RESID 22 (Q): ----- -0.365 ----- -2.725 -1.700 -0.369 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 23 Average Difference: 0.157 +/- 0.213 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: 3.748 ppm Count: 20 Average Difference: 2.755 +/- 2.607 ppm DATA CS_STAT_INFO CB RMS: 3.982 ppm Count: 19 Average Difference: 3.448 +/- 2.046 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 20 Average Difference: -0.087 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 5.062 -0.243 RESID 2 (L): CA 51.361 51.361 54.545 -3.184 RESID 2 (L): CB 40.525 40.525 44.513 -3.988 RESID 2 (L): H 8.432 8.432 7.998 0.434 RESID 3 (S): HA 4.747 4.747 4.837 -0.090 RESID 3 (S): CA 57.051 57.051 56.322 0.729 RESID 3 (S): CB 62.680 62.680 66.609 -3.929 RESID 3 (S): H 8.665 8.665 8.216 0.449 RESID 4 (Q): HA 4.483 4.483 4.479 0.004 RESID 4 (Q): CA 53.175 53.175 55.742 -2.567 RESID 4 (Q): CB 26.441 26.441 29.867 -3.426 RESID 4 (Q): H 8.242 8.242 8.775 -0.533 RESID 5 (G): CA 43.142 43.142 45.224 -2.082 RESID 5 (G): H 7.057 7.057 7.894 -0.837 RESID 6 (V): HA 3.977 3.977 4.154 -0.177 RESID 6 (V): CA 59.052 59.052 63.086 -4.034 RESID 6 (V): CB 31.843 31.843 33.437 -1.594 RESID 6 (V): H 8.325 8.325 8.326 -0.001 RESID 7 (E): HA 5.031 5.031 4.838 0.193 RESID 7 (E): CA 50.017 50.017 52.368 -2.351 RESID 7 (E): CB 26.395 26.395 30.862 -4.467 RESID 7 (E): H 8.970 8.970 8.231 0.739 RESID 8 (P): HA 3.657 3.657 3.913 -0.256 RESID 8 (P): CA 61.427 61.427 62.676 -1.249 RESID 8 (P): CB 29.987 29.987 31.290 -1.303 RESID 9 (D): HA 4.490 4.490 4.798 -0.308 RESID 9 (D): CB 32.778 32.778 42.202 -9.424 RESID 9 (D): H 7.742 7.742 8.757 -1.015 RESID 10 (I): HA 3.980 3.980 4.053 -0.073 RESID 10 (I): CA 56.694 56.694 60.570 -3.876 RESID 10 (I): CB 37.376 37.376 35.844 1.532 RESID 10 (I): H 6.912 6.912 7.742 -0.830 RESID 11 (G): CA 44.374 44.374 46.864 -2.490 RESID 11 (G): H 8.381 8.381 8.279 0.102 RESID 12 (Q): HA 4.305 4.305 4.094 0.211 RESID 12 (Q): CA 52.464 52.464 57.492 -5.028 RESID 12 (Q): CB 26.459 26.459 29.441 -2.982 RESID 12 (Q): H 8.824 8.824 8.273 0.551 RESID 13 (T): HA 4.473 4.473 4.717 -0.244 RESID 13 (T): CA 58.097 58.097 60.046 -1.949 RESID 13 (T): CB 67.244 67.244 71.659 -4.415 RESID 13 (T): H 8.353 8.353 7.244 1.109 RESID 14 (Y): HA 4.637 4.637 5.297 -0.660 RESID 14 (Y): CA 48.837 48.837 56.246 -7.409 RESID 14 (Y): CB 38.846 38.846 41.999 -3.153 RESID 14 (Y): H 8.730 8.730 9.299 -0.569 RESID 15 (F): HA 4.526 4.526 4.339 0.187 RESID 15 (F): CA 57.055 57.055 58.662 -1.607 RESID 15 (F): CB 37.131 37.131 39.345 -2.214 RESID 15 (F): H 8.338 8.338 8.666 -0.328 RESID 16 (E): HA 4.259 4.259 4.085 0.174 RESID 16 (E): CA 53.525 53.525 57.029 -3.504 RESID 16 (E): CB 25.722 25.722 28.086 -2.364 RESID 16 (E): H 8.965 8.965 8.688 0.277 RESID 17 (E): HA 4.322 4.322 4.330 -0.008 RESID 17 (E): CA 53.193 53.193 57.751 -4.558 RESID 17 (E): CB 26.465 26.465 30.509 -4.043 RESID 17 (E): H 8.830 8.830 8.527 0.303 RESID 18 (S): HA 4.326 4.326 4.560 -0.234 RESID 18 (S): CA 55.566 55.566 58.463 -2.897 RESID 18 (S): CB 61.011 61.011 63.424 -2.413 RESID 18 (S): H 8.367 8.367 8.193 0.174 RESID 19 (R): HA 4.253 4.253 4.608 -0.355 RESID 19 (R): CA 59.143 59.143 55.544 3.599 RESID 19 (R): CB 28.021 28.021 30.696 -2.675 RESID 19 (R): H 8.301 8.301 8.564 -0.263 RESID 20 (I): HA 4.017 4.017 3.875 0.142 RESID 20 (I): CA 58.457 58.457 62.217 -3.760 RESID 20 (I): CB 35.948 35.948 38.088 -2.140 RESID 20 (I): H 8.014 8.014 7.740 0.274 RESID 21 (N): HA 4.557 4.557 4.727 -0.170 RESID 21 (N): CA 50.547 50.547 53.289 -2.742 RESID 21 (N): CB 35.964 35.964 39.368 -3.404 RESID 21 (N): H 8.383 8.383 8.311 0.072 RESID 22 (Q): HA 4.220 4.220 4.474 -0.254 RESID 22 (Q): CA 53.030 53.030 55.823 -2.793 RESID 22 (Q): CB 26.808 26.808 29.710 -2.902 RESID 22 (Q): H 8.219 8.219 8.487 -0.268 N HA C CA CB H RESID 3 (S): ----- -0.090 ----- 0.729 -3.929 0.449 RESID 4 (Q): ----- 0.004 ----- -2.567 -3.426 -0.533 RESID 5 (G): ----- ----- ----- -2.082 ----- -0.837 RESID 6 (V): ----- -0.177 ----- -4.034 -1.594 -0.001 RESID 7 (E): ----- 0.193 ----- -2.351 -4.467 0.739 RESID 8 (P): ----- -0.256 ----- -1.249 -1.303 ----- RESID 9 (D): ----- -0.308 ----- ----- -9.424 -1.015 RESID 10 (I): ----- -0.073 ----- -3.876 1.532 -0.830 RESID 11 (G): ----- ----- ----- -2.490 ----- 0.102 RESID 12 (Q): ----- 0.211 ----- -5.028 -2.982 0.551 RESID 13 (T): ----- -0.244 ----- -1.949 -4.415 1.109 RESID 14 (Y): ----- -0.660 ----- -7.409 -3.153 -0.569 RESID 15 (F): ----- 0.187 ----- -1.607 -2.214 -0.328 RESID 16 (E): ----- 0.174 ----- -3.504 -2.364 0.277 RESID 17 (E): ----- -0.008 ----- -4.558 -4.043 0.303 RESID 18 (S): ----- -0.234 ----- -2.897 -2.413 0.174 RESID 19 (R): ----- -0.355 ----- 3.599 -2.675 -0.263 RESID 20 (I): ----- 0.142 ----- -3.760 -2.140 0.274 RESID 21 (N): ----- -0.170 ----- -2.742 -3.404 0.072 RESID 22 (Q): ----- -0.254 ----- -2.793 -2.902 -0.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 23 Average Difference: 0.105 +/- 0.241 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: 3.440 ppm Count: 20 Average Difference: 2.688 +/- 2.202 ppm DATA CS_STAT_INFO CB RMS: 3.707 ppm Count: 19 Average Difference: 3.121 +/- 2.056 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 20 Average Difference: 0.008 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.902 -0.083 RESID 2 (L): CA 51.361 51.361 55.177 -3.816 RESID 2 (L): CB 40.525 40.525 44.208 -3.683 RESID 2 (L): H 8.432 8.432 8.758 -0.326 RESID 3 (S): HA 4.747 4.747 4.827 -0.080 RESID 3 (S): CA 57.051 57.051 57.181 -0.130 RESID 3 (S): CB 62.680 62.680 66.170 -3.490 RESID 3 (S): H 8.665 8.665 8.237 0.428 RESID 4 (Q): HA 4.483 4.483 4.322 0.161 RESID 4 (Q): CA 53.175 53.175 57.678 -4.503 RESID 4 (Q): CB 26.441 26.441 29.263 -2.822 RESID 4 (Q): H 8.242 8.242 8.606 -0.364 RESID 5 (G): CA 43.142 43.142 44.929 -1.787 RESID 5 (G): H 7.057 7.057 7.680 -0.623 RESID 6 (V): HA 3.977 3.977 4.162 -0.185 RESID 6 (V): CA 59.052 59.052 63.470 -4.418 RESID 6 (V): CB 31.843 31.843 32.964 -1.121 RESID 6 (V): H 8.325 8.325 8.283 0.042 RESID 7 (E): HA 5.031 5.031 4.773 0.258 RESID 7 (E): CA 50.017 50.017 52.310 -2.293 RESID 7 (E): CB 26.395 26.395 29.740 -3.345 RESID 7 (E): H 8.970 8.970 8.096 0.874 RESID 8 (P): HA 3.657 3.657 3.899 -0.242 RESID 8 (P): CA 61.427 61.427 62.834 -1.407 RESID 8 (P): CB 29.987 29.987 32.108 -2.121 RESID 9 (D): HA 4.490 4.490 4.780 -0.290 RESID 9 (D): CB 32.778 32.778 43.203 -10.425 RESID 9 (D): H 7.742 7.742 8.708 -0.966 RESID 10 (I): HA 3.980 3.980 4.384 -0.404 RESID 10 (I): CA 56.694 56.694 59.868 -3.174 RESID 10 (I): CB 37.376 37.376 38.857 -1.481 RESID 10 (I): H 6.912 6.912 8.223 -1.311 RESID 11 (G): CA 44.374 44.374 47.031 -2.657 RESID 11 (G): H 8.381 8.381 8.642 -0.261 RESID 12 (Q): HA 4.305 4.305 4.493 -0.188 RESID 12 (Q): CA 52.464 52.464 55.383 -2.919 RESID 12 (Q): CB 26.459 26.459 30.355 -3.896 RESID 12 (Q): H 8.824 8.824 8.311 0.513 RESID 13 (T): HA 4.473 4.473 5.058 -0.585 RESID 13 (T): CA 58.097 58.097 60.279 -2.182 RESID 13 (T): CB 67.244 67.244 71.763 -4.519 RESID 13 (T): H 8.353 8.353 7.982 0.371 RESID 14 (Y): HA 4.637 4.637 5.189 -0.552 RESID 14 (Y): CA 48.837 48.837 56.512 -7.675 RESID 14 (Y): CB 38.846 38.846 41.166 -2.321 RESID 14 (Y): H 8.730 8.730 8.870 -0.140 RESID 15 (F): HA 4.526 4.526 4.557 -0.031 RESID 15 (F): CA 57.055 57.055 57.581 -0.526 RESID 15 (F): CB 37.131 37.131 40.056 -2.925 RESID 15 (F): H 8.338 8.338 8.808 -0.470 RESID 16 (E): HA 4.259 4.259 4.166 0.093 RESID 16 (E): CA 53.525 53.525 57.391 -3.866 RESID 16 (E): CB 25.722 25.722 28.889 -3.167 RESID 16 (E): H 8.965 8.965 8.844 0.121 RESID 17 (E): HA 4.322 4.322 4.244 0.078 RESID 17 (E): CA 53.193 53.193 56.968 -3.775 RESID 17 (E): CB 26.465 26.465 29.904 -3.439 RESID 17 (E): H 8.830 8.830 8.315 0.515 RESID 18 (S): HA 4.326 4.326 4.261 0.065 RESID 18 (S): CA 55.566 55.566 58.923 -3.357 RESID 18 (S): CB 61.011 61.011 62.610 -1.599 RESID 18 (S): H 8.367 8.367 8.574 -0.207 RESID 19 (R): HA 4.253 4.253 4.330 -0.077 RESID 19 (R): CA 59.143 59.143 55.833 3.310 RESID 19 (R): CB 28.021 28.021 28.629 -0.608 RESID 19 (R): H 8.301 8.301 8.601 -0.300 RESID 20 (I): HA 4.017 4.017 3.997 0.020 RESID 20 (I): CA 58.457 58.457 61.756 -3.299 RESID 20 (I): CB 35.948 35.948 38.392 -2.444 RESID 20 (I): H 8.014 8.014 7.494 0.520 RESID 21 (N): HA 4.557 4.557 4.929 -0.372 RESID 21 (N): CA 50.547 50.547 52.894 -2.347 RESID 21 (N): CB 35.964 35.964 38.750 -2.786 RESID 21 (N): H 8.383 8.383 8.430 -0.047 RESID 22 (Q): HA 4.220 4.220 4.585 -0.365 RESID 22 (Q): CA 53.030 53.030 55.515 -2.485 RESID 22 (Q): CB 26.808 26.808 30.547 -3.739 RESID 22 (Q): H 8.219 8.219 8.498 -0.279 N HA C CA CB H RESID 3 (S): ----- -0.080 ----- -0.130 -3.490 0.428 RESID 4 (Q): ----- 0.161 ----- -4.503 -2.822 -0.364 RESID 5 (G): ----- ----- ----- -1.787 ----- -0.623 RESID 6 (V): ----- -0.185 ----- -4.418 -1.121 0.042 RESID 7 (E): ----- 0.258 ----- -2.293 -3.345 0.874 RESID 8 (P): ----- -0.242 ----- -1.407 -2.121 ----- RESID 9 (D): ----- -0.290 ----- ----- -10.425 -0.966 RESID 10 (I): ----- -0.404 ----- -3.174 -1.481 -1.311 RESID 11 (G): ----- ----- ----- -2.657 ----- -0.261 RESID 12 (Q): ----- -0.188 ----- -2.919 -3.896 0.513 RESID 13 (T): ----- -0.585 ----- -2.182 -4.519 0.371 RESID 14 (Y): ----- -0.552 ----- -7.675 -2.321 -0.140 RESID 15 (F): ----- -0.031 ----- -0.526 -2.925 -0.470 RESID 16 (E): ----- 0.093 ----- -3.866 -3.167 0.121 RESID 17 (E): ----- 0.078 ----- -3.775 -3.439 0.515 RESID 18 (S): ----- 0.065 ----- -3.357 -1.599 -0.207 RESID 19 (R): ----- -0.077 ----- 3.310 -0.608 -0.300 RESID 20 (I): ----- 0.020 ----- -3.299 -2.444 0.520 RESID 21 (N): ----- -0.372 ----- -2.347 -2.786 -0.047 RESID 22 (Q): ----- -0.365 ----- -2.485 -3.739 -0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 23 Average Difference: 0.115 +/- 0.228 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: 3.379 ppm Count: 20 Average Difference: 2.665 +/- 2.131 ppm DATA CS_STAT_INFO CB RMS: 3.724 ppm Count: 19 Average Difference: 3.154 +/- 2.035 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 20 Average Difference: 0.096 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.539 0.280 RESID 2 (L): CA 51.361 51.361 55.027 -3.666 RESID 2 (L): CB 40.525 40.525 44.740 -4.215 RESID 2 (L): H 8.432 8.432 8.713 -0.281 RESID 3 (S): HA 4.747 4.747 4.784 -0.037 RESID 3 (S): CA 57.051 57.051 56.228 0.823 RESID 3 (S): CB 62.680 62.680 64.693 -2.013 RESID 3 (S): H 8.665 8.665 8.163 0.502 RESID 4 (Q): HA 4.483 4.483 4.508 -0.025 RESID 4 (Q): CA 53.175 53.175 54.942 -1.767 RESID 4 (Q): CB 26.441 26.441 32.091 -5.650 RESID 4 (Q): H 8.242 8.242 8.575 -0.333 RESID 5 (G): CA 43.142 43.142 44.699 -1.557 RESID 5 (G): H 7.057 7.057 7.327 -0.270 RESID 6 (V): HA 3.977 3.977 4.598 -0.621 RESID 6 (V): CA 59.052 59.052 62.698 -3.646 RESID 6 (V): CB 31.843 31.843 33.927 -2.084 RESID 6 (V): H 8.325 8.325 8.184 0.141 RESID 7 (E): HA 5.031 5.031 4.904 0.127 RESID 7 (E): CA 50.017 50.017 53.121 -3.104 RESID 7 (E): CB 26.395 26.395 29.692 -3.297 RESID 7 (E): H 8.970 8.970 8.608 0.362 RESID 8 (P): HA 3.657 3.657 3.978 -0.321 RESID 8 (P): CA 61.427 61.427 62.084 -0.657 RESID 8 (P): CB 29.987 29.987 30.958 -0.971 RESID 9 (D): HA 4.490 4.490 4.484 0.006 RESID 9 (D): CB 32.778 32.778 41.228 -8.450 RESID 9 (D): H 7.742 7.742 8.077 -0.335 RESID 10 (I): HA 3.980 3.980 4.091 -0.111 RESID 10 (I): CA 56.694 56.694 61.192 -4.498 RESID 10 (I): CB 37.376 37.376 38.519 -1.143 RESID 10 (I): H 6.912 6.912 7.619 -0.707 RESID 11 (G): CA 44.374 44.374 47.324 -2.950 RESID 11 (G): H 8.381 8.381 8.424 -0.043 RESID 12 (Q): HA 4.305 4.305 4.195 0.110 RESID 12 (Q): CA 52.464 52.464 57.280 -4.816 RESID 12 (Q): CB 26.459 26.459 29.352 -2.893 RESID 12 (Q): H 8.824 8.824 8.304 0.520 RESID 13 (T): HA 4.473 4.473 4.825 -0.352 RESID 13 (T): CA 58.097 58.097 59.463 -1.366 RESID 13 (T): CB 67.244 67.244 71.853 -4.609 RESID 13 (T): H 8.353 8.353 7.214 1.139 RESID 14 (Y): HA 4.637 4.637 5.345 -0.708 RESID 14 (Y): CA 48.837 48.837 56.099 -7.263 RESID 14 (Y): CB 38.846 38.846 41.683 -2.837 RESID 14 (Y): H 8.730 8.730 9.184 -0.454 RESID 15 (F): HA 4.526 4.526 4.358 0.168 RESID 15 (F): CA 57.055 57.055 59.429 -2.374 RESID 15 (F): CB 37.131 37.131 39.491 -2.360 RESID 15 (F): H 8.338 8.338 8.575 -0.237 RESID 16 (E): HA 4.259 4.259 4.163 0.096 RESID 16 (E): CA 53.525 53.525 57.059 -3.534 RESID 16 (E): CB 25.722 25.722 29.328 -3.606 RESID 16 (E): H 8.965 8.965 8.598 0.367 RESID 17 (E): HA 4.322 4.322 4.254 0.068 RESID 17 (E): CA 53.193 53.193 57.984 -4.792 RESID 17 (E): CB 26.465 26.465 30.283 -3.818 RESID 17 (E): H 8.830 8.830 8.862 -0.032 RESID 18 (S): HA 4.326 4.326 4.490 -0.164 RESID 18 (S): CA 55.566 55.566 58.537 -2.971 RESID 18 (S): CB 61.011 61.011 63.533 -2.522 RESID 18 (S): H 8.367 8.367 8.148 0.219 RESID 19 (R): HA 4.253 4.253 4.634 -0.381 RESID 19 (R): CA 59.143 59.143 55.914 3.229 RESID 19 (R): CB 28.021 28.021 31.365 -3.344 RESID 19 (R): H 8.301 8.301 8.488 -0.187 RESID 20 (I): HA 4.017 4.017 4.024 -0.007 RESID 20 (I): CA 58.457 58.457 60.318 -1.861 RESID 20 (I): CB 35.948 35.948 37.732 -1.784 RESID 20 (I): H 8.014 8.014 8.497 -0.483 RESID 21 (N): HA 4.557 4.557 4.480 0.077 RESID 21 (N): CA 50.547 50.547 54.294 -3.747 RESID 21 (N): CB 35.964 35.964 38.859 -2.895 RESID 21 (N): H 8.383 8.383 8.375 0.008 RESID 22 (Q): HA 4.220 4.220 4.093 0.127 RESID 22 (Q): CA 53.030 53.030 56.087 -3.057 RESID 22 (Q): CB 26.808 26.808 28.627 -1.819 RESID 22 (Q): H 8.219 8.219 8.419 -0.200 N HA C CA CB H RESID 3 (S): ----- -0.037 ----- 0.823 -2.013 0.502 RESID 4 (Q): ----- -0.025 ----- -1.767 -5.650 -0.333 RESID 5 (G): ----- ----- ----- -1.557 ----- -0.270 RESID 6 (V): ----- -0.621 ----- -3.646 -2.084 0.141 RESID 7 (E): ----- 0.127 ----- -3.104 -3.297 0.362 RESID 8 (P): ----- -0.321 ----- -0.657 -0.971 ----- RESID 9 (D): ----- 0.006 ----- ----- -8.450 -0.335 RESID 10 (I): ----- -0.111 ----- -4.498 -1.143 -0.707 RESID 11 (G): ----- ----- ----- -2.950 ----- -0.043 RESID 12 (Q): ----- 0.110 ----- -4.816 -2.893 0.520 RESID 13 (T): ----- -0.352 ----- -1.366 -4.609 1.139 RESID 14 (Y): ----- -0.708 ----- -7.263 -2.837 -0.454 RESID 15 (F): ----- 0.168 ----- -2.374 -2.360 -0.237 RESID 16 (E): ----- 0.096 ----- -3.534 -3.606 0.367 RESID 17 (E): ----- 0.068 ----- -4.792 -3.818 -0.032 RESID 18 (S): ----- -0.164 ----- -2.971 -2.522 0.219 RESID 19 (R): ----- -0.381 ----- 3.229 -3.344 -0.187 RESID 20 (I): ----- -0.007 ----- -1.861 -1.784 -0.483 RESID 21 (N): ----- 0.077 ----- -3.747 -2.895 0.008 RESID 22 (Q): ----- 0.127 ----- -3.057 -1.819 -0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 23 Average Difference: 0.074 +/- 0.249 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: 3.442 ppm Count: 20 Average Difference: 2.679 +/- 2.218 ppm DATA CS_STAT_INFO CB RMS: 3.597 ppm Count: 19 Average Difference: 3.174 +/- 1.738 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 20 Average Difference: 0.015 +/- 0.435 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.545 0.274 RESID 2 (L): CA 51.361 51.361 55.314 -3.953 RESID 2 (L): CB 40.525 40.525 44.126 -3.600 RESID 2 (L): H 8.432 8.432 8.355 0.077 RESID 3 (S): HA 4.747 4.747 4.771 -0.024 RESID 3 (S): CA 57.051 57.051 56.617 0.434 RESID 3 (S): CB 62.680 62.680 65.744 -3.064 RESID 3 (S): H 8.665 8.665 7.760 0.905 RESID 4 (Q): HA 4.483 4.483 4.158 0.325 RESID 4 (Q): CA 53.175 53.175 57.909 -4.734 RESID 4 (Q): CB 26.441 26.441 29.599 -3.158 RESID 4 (Q): H 8.242 8.242 8.730 -0.488 RESID 5 (G): CA 43.142 43.142 44.679 -1.537 RESID 5 (G): H 7.057 7.057 7.593 -0.536 RESID 6 (V): HA 3.977 3.977 4.119 -0.142 RESID 6 (V): CA 59.052 59.052 63.414 -4.362 RESID 6 (V): CB 31.843 31.843 32.297 -0.454 RESID 6 (V): H 8.325 8.325 8.362 -0.037 RESID 7 (E): HA 5.031 5.031 4.916 0.115 RESID 7 (E): CA 50.017 50.017 52.690 -2.673 RESID 7 (E): CB 26.395 26.395 30.551 -4.156 RESID 7 (E): H 8.970 8.970 8.312 0.657 RESID 8 (P): HA 3.657 3.657 3.987 -0.330 RESID 8 (P): CA 61.427 61.427 63.745 -2.318 RESID 8 (P): CB 29.987 29.987 32.220 -2.233 RESID 9 (D): HA 4.490 4.490 4.765 -0.275 RESID 9 (D): CB 32.778 32.778 43.224 -10.446 RESID 9 (D): H 7.742 7.742 8.471 -0.729 RESID 10 (I): HA 3.980 3.980 4.449 -0.469 RESID 10 (I): CA 56.694 56.694 59.718 -3.024 RESID 10 (I): CB 37.376 37.376 40.306 -2.930 RESID 10 (I): H 6.912 6.912 7.556 -0.644 RESID 11 (G): CA 44.374 44.374 46.817 -2.443 RESID 11 (G): H 8.381 8.381 8.314 0.067 RESID 12 (Q): HA 4.305 4.305 4.335 -0.030 RESID 12 (Q): CA 52.464 52.464 56.394 -3.930 RESID 12 (Q): CB 26.459 26.459 29.614 -3.155 RESID 12 (Q): H 8.824 8.824 8.419 0.405 RESID 13 (T): HA 4.473 4.473 4.679 -0.206 RESID 13 (T): CA 58.097 58.097 59.852 -1.755 RESID 13 (T): CB 67.244 67.244 71.240 -3.996 RESID 13 (T): H 8.353 8.353 7.233 1.120 RESID 14 (Y): HA 4.637 4.637 5.251 -0.614 RESID 14 (Y): CA 48.837 48.837 58.493 -9.656 RESID 14 (Y): CB 38.846 38.846 41.640 -2.794 RESID 14 (Y): H 8.730 8.730 9.235 -0.505 RESID 15 (F): HA 4.526 4.526 4.827 -0.301 RESID 15 (F): CA 57.055 57.055 56.594 0.461 RESID 15 (F): CB 37.131 37.131 43.389 -6.258 RESID 15 (F): H 8.338 8.338 7.913 0.425 RESID 16 (E): HA 4.259 4.259 4.212 0.047 RESID 16 (E): CA 53.525 53.525 55.909 -2.384 RESID 16 (E): CB 25.722 25.722 28.711 -2.989 RESID 16 (E): H 8.965 8.965 8.664 0.301 RESID 17 (E): HA 4.322 4.322 4.316 0.006 RESID 17 (E): CA 53.193 53.193 57.305 -4.112 RESID 17 (E): CB 26.465 26.465 30.128 -3.663 RESID 17 (E): H 8.830 8.830 8.016 0.814 RESID 18 (S): HA 4.326 4.326 4.426 -0.100 RESID 18 (S): CA 55.566 55.566 58.354 -2.788 RESID 18 (S): CB 61.011 61.011 63.153 -2.142 RESID 18 (S): H 8.367 8.367 8.352 0.015 RESID 19 (R): HA 4.253 4.253 4.538 -0.285 RESID 19 (R): CA 59.143 59.143 55.880 3.263 RESID 19 (R): CB 28.021 28.021 30.863 -2.842 RESID 19 (R): H 8.301 8.301 8.493 -0.192 RESID 20 (I): HA 4.017 4.017 3.921 0.096 RESID 20 (I): CA 58.457 58.457 62.506 -4.049 RESID 20 (I): CB 35.948 35.948 37.972 -2.024 RESID 20 (I): H 8.014 8.014 8.035 -0.021 RESID 21 (N): HA 4.557 4.557 4.900 -0.343 RESID 21 (N): CA 50.547 50.547 53.387 -2.840 RESID 21 (N): CB 35.964 35.964 38.722 -2.758 RESID 21 (N): H 8.383 8.383 8.546 -0.163 RESID 22 (Q): HA 4.220 4.220 4.432 -0.212 RESID 22 (Q): CA 53.030 53.030 56.000 -2.970 RESID 22 (Q): CB 26.808 26.808 29.602 -2.794 RESID 22 (Q): H 8.219 8.219 8.597 -0.378 N HA C CA CB H RESID 3 (S): ----- -0.024 ----- 0.434 -3.064 0.905 RESID 4 (Q): ----- 0.325 ----- -4.734 -3.158 -0.488 RESID 5 (G): ----- ----- ----- -1.537 ----- -0.536 RESID 6 (V): ----- -0.142 ----- -4.362 -0.454 -0.037 RESID 7 (E): ----- 0.115 ----- -2.673 -4.156 0.657 RESID 8 (P): ----- -0.330 ----- -2.318 -2.233 ----- RESID 9 (D): ----- -0.275 ----- ----- -10.446 -0.729 RESID 10 (I): ----- -0.469 ----- -3.024 -2.930 -0.644 RESID 11 (G): ----- ----- ----- -2.443 ----- 0.067 RESID 12 (Q): ----- -0.030 ----- -3.930 -3.155 0.405 RESID 13 (T): ----- -0.206 ----- -1.755 -3.996 1.120 RESID 14 (Y): ----- -0.614 ----- -9.656 -2.794 -0.505 RESID 15 (F): ----- -0.301 ----- 0.461 -6.258 0.425 RESID 16 (E): ----- 0.047 ----- -2.384 -2.989 0.301 RESID 17 (E): ----- 0.006 ----- -4.112 -3.663 0.814 RESID 18 (S): ----- -0.100 ----- -2.788 -2.142 0.015 RESID 19 (R): ----- -0.285 ----- 3.263 -2.842 -0.192 RESID 20 (I): ----- 0.096 ----- -4.049 -2.024 -0.021 RESID 21 (N): ----- -0.343 ----- -2.840 -2.758 -0.163 RESID 22 (Q): ----- -0.212 ----- -2.970 -2.794 -0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 23 Average Difference: 0.111 +/- 0.231 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: 3.698 ppm Count: 20 Average Difference: 2.769 +/- 2.515 ppm DATA CS_STAT_INFO CB RMS: 3.973 ppm Count: 19 Average Difference: 3.445 +/- 2.033 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 20 Average Difference: -0.055 +/- 0.537 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.945 -0.126 RESID 2 (L): CA 51.361 51.361 54.636 -3.275 RESID 2 (L): CB 40.525 40.525 43.955 -3.430 RESID 2 (L): H 8.432 8.432 8.025 0.407 RESID 3 (S): HA 4.747 4.747 4.891 -0.144 RESID 3 (S): CA 57.051 57.051 56.696 0.355 RESID 3 (S): CB 62.680 62.680 65.657 -2.977 RESID 3 (S): H 8.665 8.665 8.428 0.237 RESID 4 (Q): HA 4.483 4.483 4.522 -0.039 RESID 4 (Q): CA 53.175 53.175 55.274 -2.099 RESID 4 (Q): CB 26.441 26.441 30.367 -3.926 RESID 4 (Q): H 8.242 8.242 8.597 -0.355 RESID 5 (G): CA 43.142 43.142 45.001 -1.859 RESID 5 (G): H 7.057 7.057 7.481 -0.424 RESID 6 (V): HA 3.977 3.977 4.003 -0.026 RESID 6 (V): CA 59.052 59.052 64.197 -5.145 RESID 6 (V): CB 31.843 31.843 32.258 -0.415 RESID 6 (V): H 8.325 8.325 8.446 -0.121 RESID 7 (E): HA 5.031 5.031 4.938 0.093 RESID 7 (E): CA 50.017 50.017 52.267 -2.250 RESID 7 (E): CB 26.395 26.395 30.689 -4.294 RESID 7 (E): H 8.970 8.970 8.494 0.476 RESID 8 (P): HA 3.657 3.657 3.920 -0.263 RESID 8 (P): CA 61.427 61.427 62.893 -1.466 RESID 8 (P): CB 29.987 29.987 31.766 -1.779 RESID 9 (D): HA 4.490 4.490 4.649 -0.159 RESID 9 (D): CB 32.778 32.778 42.495 -9.717 RESID 9 (D): H 7.742 7.742 8.516 -0.774 RESID 10 (I): HA 3.980 3.980 4.388 -0.408 RESID 10 (I): CA 56.694 56.694 58.803 -2.109 RESID 10 (I): CB 37.376 37.376 39.006 -1.630 RESID 10 (I): H 6.912 6.912 7.356 -0.444 RESID 11 (G): CA 44.374 44.374 46.009 -1.635 RESID 11 (G): H 8.381 8.381 8.354 0.027 RESID 12 (Q): HA 4.305 4.305 4.009 0.296 RESID 12 (Q): CA 52.464 52.464 57.772 -5.308 RESID 12 (Q): CB 26.459 26.459 28.777 -2.318 RESID 12 (Q): H 8.824 8.824 8.692 0.132 RESID 13 (T): HA 4.473 4.473 5.081 -0.608 RESID 13 (T): CA 58.097 58.097 60.171 -2.074 RESID 13 (T): CB 67.244 67.244 71.502 -4.258 RESID 13 (T): H 8.353 8.353 7.324 1.029 RESID 14 (Y): HA 4.637 4.637 5.134 -0.497 RESID 14 (Y): CA 48.837 48.837 56.162 -7.325 RESID 14 (Y): CB 38.846 38.846 42.248 -3.402 RESID 14 (Y): H 8.730 8.730 9.110 -0.380 RESID 15 (F): HA 4.526 4.526 4.340 0.186 RESID 15 (F): CA 57.055 57.055 59.795 -2.740 RESID 15 (F): CB 37.131 37.131 39.535 -2.404 RESID 15 (F): H 8.338 8.338 8.620 -0.282 RESID 16 (E): HA 4.259 4.259 4.208 0.051 RESID 16 (E): CA 53.525 53.525 57.172 -3.647 RESID 16 (E): CB 25.722 25.722 28.916 -3.194 RESID 16 (E): H 8.965 8.965 8.951 0.014 RESID 17 (E): HA 4.322 4.322 4.239 0.083 RESID 17 (E): CA 53.193 53.193 57.168 -3.975 RESID 17 (E): CB 26.465 26.465 29.951 -3.486 RESID 17 (E): H 8.830 8.830 8.260 0.570 RESID 18 (S): HA 4.326 4.326 4.189 0.137 RESID 18 (S): CA 55.566 55.566 58.950 -3.384 RESID 18 (S): CB 61.011 61.011 62.570 -1.559 RESID 18 (S): H 8.367 8.367 8.496 -0.129 RESID 19 (R): HA 4.253 4.253 4.588 -0.335 RESID 19 (R): CA 59.143 59.143 54.601 4.542 RESID 19 (R): CB 28.021 28.021 30.297 -2.276 RESID 19 (R): H 8.301 8.301 8.430 -0.129 RESID 20 (I): HA 4.017 4.017 3.867 0.150 RESID 20 (I): CA 58.457 58.457 61.574 -3.117 RESID 20 (I): CB 35.948 35.948 37.516 -1.567 RESID 20 (I): H 8.014 8.014 8.134 -0.120 RESID 21 (N): HA 4.557 4.557 4.411 0.146 RESID 21 (N): CA 50.547 50.547 53.573 -3.026 RESID 21 (N): CB 35.964 35.964 38.136 -2.171 RESID 21 (N): H 8.383 8.383 8.659 -0.276 RESID 22 (Q): HA 4.220 4.220 3.980 0.240 RESID 22 (Q): CA 53.030 53.030 56.885 -3.855 RESID 22 (Q): CB 26.808 26.808 29.311 -2.503 RESID 22 (Q): H 8.219 8.219 8.182 0.037 N HA C CA CB H RESID 3 (S): ----- -0.144 ----- 0.355 -2.977 0.237 RESID 4 (Q): ----- -0.039 ----- -2.099 -3.926 -0.355 RESID 5 (G): ----- ----- ----- -1.859 ----- -0.424 RESID 6 (V): ----- -0.026 ----- -5.145 -0.415 -0.121 RESID 7 (E): ----- 0.093 ----- -2.250 -4.294 0.476 RESID 8 (P): ----- -0.263 ----- -1.466 -1.779 ----- RESID 9 (D): ----- -0.159 ----- ----- -9.717 -0.774 RESID 10 (I): ----- -0.408 ----- -2.109 -1.630 -0.444 RESID 11 (G): ----- ----- ----- -1.635 ----- 0.027 RESID 12 (Q): ----- 0.296 ----- -5.308 -2.318 0.132 RESID 13 (T): ----- -0.608 ----- -2.074 -4.258 1.029 RESID 14 (Y): ----- -0.497 ----- -7.325 -3.402 -0.380 RESID 15 (F): ----- 0.186 ----- -2.740 -2.404 -0.282 RESID 16 (E): ----- 0.051 ----- -3.647 -3.194 0.014 RESID 17 (E): ----- 0.083 ----- -3.975 -3.486 0.570 RESID 18 (S): ----- 0.137 ----- -3.384 -1.559 -0.129 RESID 19 (R): ----- -0.335 ----- 4.542 -2.276 -0.129 RESID 20 (I): ----- 0.150 ----- -3.117 -1.567 -0.120 RESID 21 (N): ----- 0.146 ----- -3.026 -2.171 -0.276 RESID 22 (Q): ----- 0.240 ----- -3.855 -2.503 0.037 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: 0.074 +/- 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: 3.522 ppm Count: 20 Average Difference: 2.670 +/- 2.357 ppm DATA CS_STAT_INFO CB RMS: 3.548 ppm Count: 19 Average Difference: 3.016 +/- 1.919 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 20 Average Difference: 0.025 +/- 0.417 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.861 -0.042 RESID 2 (L): CA 51.361 51.361 55.087 -3.726 RESID 2 (L): CB 40.525 40.525 44.335 -3.810 RESID 2 (L): H 8.432 8.432 8.642 -0.210 RESID 3 (S): HA 4.747 4.747 4.764 -0.017 RESID 3 (S): CA 57.051 57.051 56.713 0.338 RESID 3 (S): CB 62.680 62.680 66.493 -3.813 RESID 3 (S): H 8.665 8.665 8.182 0.483 RESID 4 (Q): HA 4.483 4.483 4.108 0.375 RESID 4 (Q): CA 53.175 53.175 57.148 -3.973 RESID 4 (Q): CB 26.441 26.441 28.734 -2.293 RESID 4 (Q): H 8.242 8.242 8.691 -0.449 RESID 5 (G): CA 43.142 43.142 44.784 -1.642 RESID 5 (G): H 7.057 7.057 7.518 -0.461 RESID 6 (V): HA 3.977 3.977 4.144 -0.167 RESID 6 (V): CA 59.052 59.052 63.137 -4.085 RESID 6 (V): CB 31.843 31.843 32.589 -0.746 RESID 6 (V): H 8.325 8.325 8.217 0.108 RESID 7 (E): HA 5.031 5.031 4.829 0.202 RESID 7 (E): CA 50.017 50.017 52.643 -2.626 RESID 7 (E): CB 26.395 26.395 31.649 -5.254 RESID 7 (E): H 8.970 8.970 8.103 0.867 RESID 8 (P): HA 3.657 3.657 4.086 -0.429 RESID 8 (P): CA 61.427 61.427 62.170 -0.743 RESID 8 (P): CB 29.987 29.987 31.269 -1.282 RESID 9 (D): HA 4.490 4.490 4.478 0.012 RESID 9 (D): CB 32.778 32.778 41.231 -8.453 RESID 9 (D): H 7.742 7.742 8.113 -0.371 RESID 10 (I): HA 3.980 3.980 4.175 -0.195 RESID 10 (I): CA 56.694 56.694 60.342 -3.648 RESID 10 (I): CB 37.376 37.376 38.224 -0.848 RESID 10 (I): H 6.912 6.912 7.632 -0.720 RESID 11 (G): CA 44.374 44.374 46.712 -2.338 RESID 11 (G): H 8.381 8.381 8.423 -0.042 RESID 12 (Q): HA 4.305 4.305 4.158 0.147 RESID 12 (Q): CA 52.464 52.464 57.626 -5.162 RESID 12 (Q): CB 26.459 26.459 29.149 -2.690 RESID 12 (Q): H 8.824 8.824 8.217 0.607 RESID 13 (T): HA 4.473 4.473 4.464 0.009 RESID 13 (T): CA 58.097 58.097 60.585 -2.488 RESID 13 (T): CB 67.244 67.244 71.423 -4.179 RESID 13 (T): H 8.353 8.353 7.865 0.488 RESID 14 (Y): HA 4.637 4.637 5.445 -0.808 RESID 14 (Y): CA 48.837 48.837 55.929 -7.092 RESID 14 (Y): CB 38.846 38.846 40.909 -2.063 RESID 14 (Y): H 8.730 8.730 9.204 -0.474 RESID 15 (F): HA 4.526 4.526 4.407 0.119 RESID 15 (F): CA 57.055 57.055 59.106 -2.051 RESID 15 (F): CB 37.131 37.131 39.659 -2.528 RESID 15 (F): H 8.338 8.338 8.564 -0.226 RESID 16 (E): HA 4.259 4.259 3.968 0.291 RESID 16 (E): CA 53.525 53.525 57.890 -4.365 RESID 16 (E): CB 25.722 25.722 29.857 -4.135 RESID 16 (E): H 8.965 8.965 8.411 0.554 RESID 17 (E): HA 4.322 4.322 4.513 -0.191 RESID 17 (E): CA 53.193 53.193 56.474 -3.281 RESID 17 (E): CB 26.465 26.465 31.317 -4.852 RESID 17 (E): H 8.830 8.830 8.550 0.280 RESID 18 (S): HA 4.326 4.326 4.669 -0.343 RESID 18 (S): CA 55.566 55.566 57.512 -1.946 RESID 18 (S): CB 61.011 61.011 64.175 -3.164 RESID 18 (S): H 8.367 8.367 7.972 0.395 RESID 19 (R): HA 4.253 4.253 4.515 -0.262 RESID 19 (R): CA 59.143 59.143 55.671 3.472 RESID 19 (R): CB 28.021 28.021 31.228 -3.207 RESID 19 (R): H 8.301 8.301 8.589 -0.288 RESID 20 (I): HA 4.017 4.017 3.931 0.086 RESID 20 (I): CA 58.457 58.457 62.200 -3.744 RESID 20 (I): CB 35.948 35.948 38.275 -2.327 RESID 20 (I): H 8.014 8.014 7.586 0.428 RESID 21 (N): HA 4.557 4.557 4.925 -0.368 RESID 21 (N): CA 50.547 50.547 53.070 -2.523 RESID 21 (N): CB 35.964 35.964 39.435 -3.471 RESID 21 (N): H 8.383 8.383 8.331 0.052 RESID 22 (Q): HA 4.220 4.220 4.342 -0.122 RESID 22 (Q): CA 53.030 53.030 56.877 -3.847 RESID 22 (Q): CB 26.808 26.808 29.097 -2.289 RESID 22 (Q): H 8.219 8.219 8.710 -0.491 N HA C CA CB H RESID 3 (S): ----- -0.017 ----- 0.338 -3.813 0.483 RESID 4 (Q): ----- 0.375 ----- -3.973 -2.293 -0.449 RESID 5 (G): ----- ----- ----- -1.642 ----- -0.461 RESID 6 (V): ----- -0.167 ----- -4.085 -0.746 0.108 RESID 7 (E): ----- 0.202 ----- -2.626 -5.254 0.867 RESID 8 (P): ----- -0.429 ----- -0.743 -1.282 ----- RESID 9 (D): ----- 0.012 ----- ----- -8.453 -0.371 RESID 10 (I): ----- -0.195 ----- -3.648 -0.848 -0.720 RESID 11 (G): ----- ----- ----- -2.338 ----- -0.042 RESID 12 (Q): ----- 0.147 ----- -5.162 -2.690 0.607 RESID 13 (T): ----- 0.009 ----- -2.488 -4.179 0.488 RESID 14 (Y): ----- -0.808 ----- -7.092 -2.063 -0.474 RESID 15 (F): ----- 0.119 ----- -2.051 -2.528 -0.226 RESID 16 (E): ----- 0.291 ----- -4.365 -4.135 0.554 RESID 17 (E): ----- -0.191 ----- -3.281 -4.852 0.280 RESID 18 (S): ----- -0.343 ----- -1.946 -3.164 0.395 RESID 19 (R): ----- -0.262 ----- 3.472 -3.207 -0.288 RESID 20 (I): ----- 0.086 ----- -3.744 -2.327 0.428 RESID 21 (N): ----- -0.368 ----- -2.523 -3.471 0.052 RESID 22 (Q): ----- -0.122 ----- -3.847 -2.289 -0.491 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: 0.086 +/- 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: 3.490 ppm Count: 20 Average Difference: 2.774 +/- 2.173 ppm DATA CS_STAT_INFO CB RMS: 3.665 ppm Count: 19 Average Difference: 3.232 +/- 1.777 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 20 Average Difference: -0.027 +/- 0.461 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 5.030 -0.211 RESID 2 (L): CA 51.361 51.361 53.459 -2.098 RESID 2 (L): CB 40.525 40.525 42.584 -2.059 RESID 2 (L): H 8.432 8.432 8.364 0.068 RESID 3 (S): HA 4.747 4.747 4.756 -0.009 RESID 3 (S): CA 57.051 57.051 56.441 0.610 RESID 3 (S): CB 62.680 62.680 64.617 -1.937 RESID 3 (S): H 8.665 8.665 8.506 0.159 RESID 4 (Q): HA 4.483 4.483 4.651 -0.168 RESID 4 (Q): CA 53.175 53.175 55.156 -1.981 RESID 4 (Q): CB 26.441 26.441 31.720 -5.279 RESID 4 (Q): H 8.242 8.242 8.544 -0.302 RESID 5 (G): CA 43.142 43.142 44.822 -1.680 RESID 5 (G): H 7.057 7.057 7.296 -0.239 RESID 6 (V): HA 3.977 3.977 4.554 -0.577 RESID 6 (V): CA 59.052 59.052 62.407 -3.354 RESID 6 (V): CB 31.843 31.843 34.589 -2.746 RESID 6 (V): H 8.325 8.325 8.358 -0.033 RESID 7 (E): HA 5.031 5.031 4.813 0.218 RESID 7 (E): CA 50.017 50.017 52.544 -2.526 RESID 7 (E): CB 26.395 26.395 29.861 -3.466 RESID 7 (E): H 8.970 8.970 8.494 0.476 RESID 8 (P): HA 3.657 3.657 3.921 -0.264 RESID 8 (P): CA 61.427 61.427 62.712 -1.285 RESID 8 (P): CB 29.987 29.987 32.036 -2.049 RESID 9 (D): HA 4.490 4.490 4.947 -0.457 RESID 9 (D): CB 32.778 32.778 43.239 -10.461 RESID 9 (D): H 7.742 7.742 8.815 -1.073 RESID 10 (I): HA 3.980 3.980 3.928 0.052 RESID 10 (I): CA 56.694 56.694 61.545 -4.851 RESID 10 (I): CB 37.376 37.376 36.194 1.181 RESID 10 (I): H 6.912 6.912 7.888 -0.976 RESID 11 (G): CA 44.374 44.374 47.039 -2.665 RESID 11 (G): H 8.381 8.381 8.057 0.324 RESID 12 (Q): HA 4.305 4.305 4.073 0.232 RESID 12 (Q): CA 52.464 52.464 57.049 -4.585 RESID 12 (Q): CB 26.459 26.459 28.590 -2.131 RESID 12 (Q): H 8.824 8.824 8.455 0.369 RESID 13 (T): HA 4.473 4.473 4.994 -0.521 RESID 13 (T): CA 58.097 58.097 59.912 -1.815 RESID 13 (T): CB 67.244 67.244 71.792 -4.548 RESID 13 (T): H 8.353 8.353 7.392 0.961 RESID 14 (Y): HA 4.637 4.637 5.424 -0.787 RESID 14 (Y): CA 48.837 48.837 55.951 -7.114 RESID 14 (Y): CB 38.846 38.846 41.284 -2.438 RESID 14 (Y): H 8.730 8.730 9.100 -0.370 RESID 15 (F): HA 4.526 4.526 4.356 0.170 RESID 15 (F): CA 57.055 57.055 58.356 -1.301 RESID 15 (F): CB 37.131 37.131 39.456 -2.325 RESID 15 (F): H 8.338 8.338 8.552 -0.214 RESID 16 (E): HA 4.259 4.259 4.181 0.078 RESID 16 (E): CA 53.525 53.525 57.035 -3.510 RESID 16 (E): CB 25.722 25.722 29.204 -3.482 RESID 16 (E): H 8.965 8.965 8.675 0.290 RESID 17 (E): HA 4.322 4.322 4.400 -0.078 RESID 17 (E): CA 53.193 53.193 56.229 -3.036 RESID 17 (E): CB 26.465 26.465 30.320 -3.855 RESID 17 (E): H 8.830 8.830 8.263 0.567 RESID 18 (S): HA 4.326 4.326 4.068 0.258 RESID 18 (S): CA 55.566 55.566 59.586 -4.020 RESID 18 (S): CB 61.011 61.011 63.253 -2.242 RESID 18 (S): H 8.367 8.367 8.609 -0.242 RESID 19 (R): HA 4.253 4.253 4.110 0.143 RESID 19 (R): CA 59.143 59.143 56.527 2.616 RESID 19 (R): CB 28.021 28.021 29.477 -1.456 RESID 19 (R): H 8.301 8.301 8.247 0.054 RESID 20 (I): HA 4.017 4.017 4.005 0.012 RESID 20 (I): CA 58.457 58.457 61.731 -3.274 RESID 20 (I): CB 35.948 35.948 37.934 -1.986 RESID 20 (I): H 8.014 8.014 7.985 0.029 RESID 21 (N): HA 4.557 4.557 4.791 -0.234 RESID 21 (N): CA 50.547 50.547 52.356 -1.809 RESID 21 (N): CB 35.964 35.964 39.569 -3.605 RESID 21 (N): H 8.383 8.383 8.064 0.319 RESID 22 (Q): HA 4.220 4.220 3.905 0.315 RESID 22 (Q): CA 53.030 53.030 56.862 -3.832 RESID 22 (Q): CB 26.808 26.808 27.431 -0.623 RESID 22 (Q): H 8.219 8.219 8.701 -0.482 N HA C CA CB H RESID 3 (S): ----- -0.009 ----- 0.610 -1.937 0.159 RESID 4 (Q): ----- -0.168 ----- -1.981 -5.279 -0.302 RESID 5 (G): ----- ----- ----- -1.680 ----- -0.239 RESID 6 (V): ----- -0.577 ----- -3.354 -2.746 -0.033 RESID 7 (E): ----- 0.218 ----- -2.526 -3.466 0.476 RESID 8 (P): ----- -0.264 ----- -1.285 -2.049 ----- RESID 9 (D): ----- -0.457 ----- ----- -10.461 -1.073 RESID 10 (I): ----- 0.052 ----- -4.851 1.181 -0.976 RESID 11 (G): ----- ----- ----- -2.665 ----- 0.324 RESID 12 (Q): ----- 0.232 ----- -4.585 -2.131 0.369 RESID 13 (T): ----- -0.521 ----- -1.815 -4.548 0.961 RESID 14 (Y): ----- -0.787 ----- -7.114 -2.438 -0.370 RESID 15 (F): ----- 0.170 ----- -1.301 -2.325 -0.214 RESID 16 (E): ----- 0.078 ----- -3.510 -3.482 0.290 RESID 17 (E): ----- -0.078 ----- -3.036 -3.855 0.567 RESID 18 (S): ----- 0.258 ----- -4.020 -2.242 -0.242 RESID 19 (R): ----- 0.143 ----- 2.616 -1.456 0.054 RESID 20 (I): ----- 0.012 ----- -3.274 -1.986 0.029 RESID 21 (N): ----- -0.234 ----- -1.809 -3.605 0.319 RESID 22 (Q): ----- 0.315 ----- -3.832 -0.623 -0.482 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 23 Average Difference: 0.066 +/- 0.296 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: 3.250 ppm Count: 20 Average Difference: 2.576 +/- 2.034 ppm DATA CS_STAT_INFO CB RMS: 3.688 ppm Count: 19 Average Difference: 2.921 +/- 2.313 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 20 Average Difference: 0.016 +/- 0.495 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.777 0.041 RESID 2 (L): CA 51.361 51.361 54.916 -3.555 RESID 2 (L): CB 40.525 40.525 43.206 -2.681 RESID 2 (L): H 8.432 8.432 8.278 0.154 RESID 3 (S): HA 4.747 4.747 4.708 0.039 RESID 3 (S): CA 57.051 57.051 57.145 -0.094 RESID 3 (S): CB 62.680 62.680 65.605 -2.925 RESID 3 (S): H 8.665 8.665 7.534 1.131 RESID 4 (Q): HA 4.483 4.483 4.331 0.152 RESID 4 (Q): CA 53.175 53.175 56.860 -3.685 RESID 4 (Q): CB 26.441 26.441 29.168 -2.727 RESID 4 (Q): H 8.242 8.242 8.570 -0.328 RESID 5 (G): CA 43.142 43.142 44.850 -1.708 RESID 5 (G): H 7.057 7.057 7.813 -0.756 RESID 6 (V): HA 3.977 3.977 4.356 -0.379 RESID 6 (V): CA 59.052 59.052 63.450 -4.398 RESID 6 (V): CB 31.843 31.843 32.606 -0.763 RESID 6 (V): H 8.325 8.325 8.221 0.104 RESID 7 (E): HA 5.031 5.031 4.815 0.216 RESID 7 (E): CA 50.017 50.017 52.441 -2.424 RESID 7 (E): CB 26.395 26.395 29.645 -3.250 RESID 7 (E): H 8.970 8.970 8.180 0.790 RESID 8 (P): HA 3.657 3.657 3.939 -0.282 RESID 8 (P): CA 61.427 61.427 62.616 -1.189 RESID 8 (P): CB 29.987 29.987 31.414 -1.427 RESID 9 (D): HA 4.490 4.490 4.478 0.012 RESID 9 (D): CB 32.778 32.778 41.428 -8.650 RESID 9 (D): H 7.742 7.742 8.184 -0.442 RESID 10 (I): HA 3.980 3.980 4.367 -0.387 RESID 10 (I): CA 56.694 56.694 59.576 -2.882 RESID 10 (I): CB 37.376 37.376 40.044 -2.668 RESID 10 (I): H 6.912 6.912 7.398 -0.486 RESID 11 (G): CA 44.374 44.374 46.761 -2.387 RESID 11 (G): H 8.381 8.381 8.546 -0.165 RESID 12 (Q): HA 4.305 4.305 4.525 -0.220 RESID 12 (Q): CA 52.464 52.464 54.529 -2.065 RESID 12 (Q): CB 26.459 26.459 31.024 -4.565 RESID 12 (Q): H 8.824 8.824 7.765 1.059 RESID 13 (T): HA 4.473 4.473 4.048 0.425 RESID 13 (T): CA 58.097 58.097 63.157 -5.060 RESID 13 (T): CB 67.244 67.244 68.905 -1.661 RESID 13 (T): H 8.353 8.353 8.179 0.174 RESID 14 (Y): HA 4.637 4.637 5.228 -0.591 RESID 14 (Y): CA 48.837 48.837 57.987 -9.150 RESID 14 (Y): CB 38.846 38.846 40.759 -1.913 RESID 14 (Y): H 8.730 8.730 8.525 0.205 RESID 15 (F): HA 4.526 4.526 4.827 -0.301 RESID 15 (F): CA 57.055 57.055 56.786 0.269 RESID 15 (F): CB 37.131 37.131 43.377 -6.246 RESID 15 (F): H 8.338 8.338 8.126 0.212 RESID 16 (E): HA 4.259 4.259 4.231 0.028 RESID 16 (E): CA 53.525 53.525 56.876 -3.351 RESID 16 (E): CB 25.722 25.722 28.007 -2.285 RESID 16 (E): H 8.965 8.965 8.778 0.187 RESID 17 (E): HA 4.322 4.322 4.333 -0.011 RESID 17 (E): CA 53.193 53.193 57.367 -4.175 RESID 17 (E): CB 26.465 26.465 30.328 -3.864 RESID 17 (E): H 8.830 8.830 8.291 0.539 RESID 18 (S): HA 4.326 4.326 4.646 -0.320 RESID 18 (S): CA 55.566 55.566 57.980 -2.414 RESID 18 (S): CB 61.011 61.011 64.827 -3.816 RESID 18 (S): H 8.367 8.367 7.991 0.376 RESID 19 (R): HA 4.253 4.253 4.619 -0.366 RESID 19 (R): CA 59.143 59.143 55.422 3.721 RESID 19 (R): CB 28.021 28.021 30.435 -2.414 RESID 19 (R): H 8.301 8.301 8.419 -0.118 RESID 20 (I): HA 4.017 4.017 4.023 -0.006 RESID 20 (I): CA 58.457 58.457 62.346 -3.889 RESID 20 (I): CB 35.948 35.948 38.326 -2.378 RESID 20 (I): H 8.014 8.014 8.214 -0.200 RESID 21 (N): HA 4.557 4.557 4.853 -0.296 RESID 21 (N): CA 50.547 50.547 52.308 -1.761 RESID 21 (N): CB 35.964 35.964 40.118 -4.154 RESID 21 (N): H 8.383 8.383 8.408 -0.025 RESID 22 (Q): HA 4.220 4.220 4.565 -0.345 RESID 22 (Q): CA 53.030 53.030 55.690 -2.660 RESID 22 (Q): CB 26.808 26.808 30.032 -3.224 RESID 22 (Q): H 8.219 8.219 8.471 -0.252 N HA C CA CB H RESID 3 (S): ----- 0.039 ----- -0.094 -2.925 1.131 RESID 4 (Q): ----- 0.152 ----- -3.685 -2.727 -0.328 RESID 5 (G): ----- ----- ----- -1.708 ----- -0.756 RESID 6 (V): ----- -0.379 ----- -4.398 -0.763 0.104 RESID 7 (E): ----- 0.216 ----- -2.424 -3.250 0.790 RESID 8 (P): ----- -0.282 ----- -1.189 -1.427 ----- RESID 9 (D): ----- 0.012 ----- ----- -8.650 -0.442 RESID 10 (I): ----- -0.387 ----- -2.882 -2.668 -0.486 RESID 11 (G): ----- ----- ----- -2.387 ----- -0.165 RESID 12 (Q): ----- -0.220 ----- -2.065 -4.565 1.059 RESID 13 (T): ----- 0.425 ----- -5.060 -1.661 0.174 RESID 14 (Y): ----- -0.591 ----- -9.150 -1.913 0.205 RESID 15 (F): ----- -0.301 ----- 0.269 -6.246 0.212 RESID 16 (E): ----- 0.028 ----- -3.351 -2.285 0.187 RESID 17 (E): ----- -0.011 ----- -4.175 -3.864 0.539 RESID 18 (S): ----- -0.320 ----- -2.414 -3.816 0.376 RESID 19 (R): ----- -0.366 ----- 3.721 -2.414 -0.118 RESID 20 (I): ----- -0.006 ----- -3.889 -2.378 -0.200 RESID 21 (N): ----- -0.296 ----- -1.761 -4.154 -0.025 RESID 22 (Q): ----- -0.345 ----- -2.660 -3.224 -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 23 Average Difference: 0.131 +/- 0.236 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: 3.585 ppm Count: 20 Average Difference: 2.643 +/- 2.486 ppm DATA CS_STAT_INFO CB RMS: 3.688 ppm Count: 19 Average Difference: 3.243 +/- 1.805 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 20 Average Difference: -0.108 +/- 0.496 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.833 -0.014 RESID 2 (L): CA 51.361 51.361 55.327 -3.966 RESID 2 (L): CB 40.525 40.525 44.652 -4.127 RESID 2 (L): H 8.432 8.432 8.889 -0.457 RESID 3 (S): HA 4.747 4.747 4.764 -0.017 RESID 3 (S): CA 57.051 57.051 56.930 0.121 RESID 3 (S): CB 62.680 62.680 66.482 -3.802 RESID 3 (S): H 8.665 8.665 8.189 0.476 RESID 4 (Q): HA 4.483 4.483 4.410 0.073 RESID 4 (Q): CA 53.175 53.175 56.998 -3.822 RESID 4 (Q): CB 26.441 26.441 29.213 -2.772 RESID 4 (Q): H 8.242 8.242 8.714 -0.472 RESID 5 (G): CA 43.142 43.142 44.785 -1.643 RESID 5 (G): H 7.057 7.057 7.758 -0.701 RESID 6 (V): HA 3.977 3.977 4.102 -0.125 RESID 6 (V): CA 59.052 59.052 63.050 -3.998 RESID 6 (V): CB 31.843 31.843 32.919 -1.075 RESID 6 (V): H 8.325 8.325 8.130 0.195 RESID 7 (E): HA 5.031 5.031 4.878 0.153 RESID 7 (E): CA 50.017 50.017 52.705 -2.688 RESID 7 (E): CB 26.395 26.395 30.702 -4.307 RESID 7 (E): H 8.970 8.970 8.099 0.871 RESID 8 (P): HA 3.657 3.657 4.193 -0.536 RESID 8 (P): CA 61.427 61.427 62.334 -0.907 RESID 8 (P): CB 29.987 29.987 31.282 -1.295 RESID 9 (D): HA 4.490 4.490 4.460 0.030 RESID 9 (D): CB 32.778 32.778 41.324 -8.546 RESID 9 (D): H 7.742 7.742 8.473 -0.731 RESID 10 (I): HA 3.980 3.980 4.543 -0.563 RESID 10 (I): CA 56.694 56.694 59.197 -2.503 RESID 10 (I): CB 37.376 37.376 40.405 -3.029 RESID 10 (I): H 6.912 6.912 7.363 -0.451 RESID 11 (G): CA 44.374 44.374 45.404 -1.030 RESID 11 (G): H 8.381 8.381 8.252 0.129 RESID 12 (Q): HA 4.305 4.305 3.944 0.361 RESID 12 (Q): CA 52.464 52.464 56.574 -4.110 RESID 12 (Q): CB 26.459 26.459 27.820 -1.361 RESID 12 (Q): H 8.824 8.824 8.542 0.282 RESID 13 (T): HA 4.473 4.473 4.015 0.458 RESID 13 (T): CA 58.097 58.097 61.650 -3.553 RESID 13 (T): CB 67.244 67.244 68.774 -1.530 RESID 13 (T): H 8.353 8.353 7.769 0.584 RESID 14 (Y): HA 4.637 4.637 5.335 -0.698 RESID 14 (Y): CA 48.837 48.837 56.352 -7.515 RESID 14 (Y): CB 38.846 38.846 40.862 -2.016 RESID 14 (Y): H 8.730 8.730 8.857 -0.127 RESID 15 (F): HA 4.526 4.526 4.515 0.011 RESID 15 (F): CA 57.055 57.055 59.253 -2.198 RESID 15 (F): CB 37.131 37.131 40.124 -2.994 RESID 15 (F): H 8.338 8.338 8.997 -0.659 RESID 16 (E): HA 4.259 4.259 4.226 0.033 RESID 16 (E): CA 53.525 53.525 56.550 -3.025 RESID 16 (E): CB 25.722 25.722 28.679 -2.957 RESID 16 (E): H 8.965 8.965 8.601 0.364 RESID 17 (E): HA 4.322 4.322 4.328 -0.006 RESID 17 (E): CA 53.193 53.193 56.707 -3.514 RESID 17 (E): CB 26.465 26.465 30.538 -4.073 RESID 17 (E): H 8.830 8.830 7.994 0.836 RESID 18 (S): HA 4.326 4.326 4.267 0.059 RESID 18 (S): CA 55.566 55.566 59.306 -3.740 RESID 18 (S): CB 61.011 61.011 63.549 -2.538 RESID 18 (S): H 8.367 8.367 8.539 -0.172 RESID 19 (R): HA 4.253 4.253 4.548 -0.295 RESID 19 (R): CA 59.143 59.143 55.370 3.773 RESID 19 (R): CB 28.021 28.021 30.357 -2.336 RESID 19 (R): H 8.301 8.301 8.510 -0.209 RESID 20 (I): HA 4.017 4.017 3.998 0.019 RESID 20 (I): CA 58.457 58.457 62.537 -4.080 RESID 20 (I): CB 35.948 35.948 38.204 -2.256 RESID 20 (I): H 8.014 8.014 7.696 0.318 RESID 21 (N): HA 4.557 4.557 4.916 -0.359 RESID 21 (N): CA 50.547 50.547 52.730 -2.183 RESID 21 (N): CB 35.964 35.964 40.168 -4.204 RESID 21 (N): H 8.383 8.383 8.516 -0.133 RESID 22 (Q): HA 4.220 4.220 4.734 -0.514 RESID 22 (Q): CA 53.030 53.030 54.992 -1.962 RESID 22 (Q): CB 26.808 26.808 29.989 -3.181 RESID 22 (Q): H 8.219 8.219 8.857 -0.638 N HA C CA CB H RESID 3 (S): ----- -0.017 ----- 0.121 -3.802 0.476 RESID 4 (Q): ----- 0.073 ----- -3.822 -2.772 -0.472 RESID 5 (G): ----- ----- ----- -1.643 ----- -0.701 RESID 6 (V): ----- -0.125 ----- -3.998 -1.075 0.195 RESID 7 (E): ----- 0.153 ----- -2.688 -4.307 0.871 RESID 8 (P): ----- -0.536 ----- -0.907 -1.295 ----- RESID 9 (D): ----- 0.030 ----- ----- -8.546 -0.731 RESID 10 (I): ----- -0.563 ----- -2.503 -3.029 -0.451 RESID 11 (G): ----- ----- ----- -1.030 ----- 0.129 RESID 12 (Q): ----- 0.361 ----- -4.110 -1.361 0.282 RESID 13 (T): ----- 0.458 ----- -3.553 -1.530 0.584 RESID 14 (Y): ----- -0.698 ----- -7.515 -2.016 -0.127 RESID 15 (F): ----- 0.011 ----- -2.198 -2.994 -0.659 RESID 16 (E): ----- 0.033 ----- -3.025 -2.957 0.364 RESID 17 (E): ----- -0.006 ----- -3.514 -4.073 0.836 RESID 18 (S): ----- 0.059 ----- -3.740 -2.538 -0.172 RESID 19 (R): ----- -0.295 ----- 3.773 -2.336 -0.209 RESID 20 (I): ----- 0.019 ----- -4.080 -2.256 0.318 RESID 21 (N): ----- -0.359 ----- -2.183 -4.204 -0.133 RESID 22 (Q): ----- -0.514 ----- -1.962 -3.181 -0.638 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 23 Average Difference: 0.123 +/- 0.289 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: 3.393 ppm Count: 20 Average Difference: 2.627 +/- 2.203 ppm DATA CS_STAT_INFO CB RMS: 3.480 ppm Count: 19 Average Difference: 3.074 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 20 Average Difference: 0.035 +/- 0.512 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.657 0.162 RESID 2 (L): CA 51.361 51.361 55.234 -3.873 RESID 2 (L): CB 40.525 40.525 43.120 -2.595 RESID 2 (L): H 8.432 8.432 8.542 -0.110 RESID 3 (S): HA 4.747 4.747 4.634 0.113 RESID 3 (S): CA 57.051 57.051 57.074 -0.023 RESID 3 (S): CB 62.680 62.680 66.352 -3.672 RESID 3 (S): H 8.665 8.665 7.476 1.189 RESID 4 (Q): HA 4.483 4.483 4.146 0.337 RESID 4 (Q): CA 53.175 53.175 57.767 -4.592 RESID 4 (Q): CB 26.441 26.441 29.742 -3.301 RESID 4 (Q): H 8.242 8.242 8.808 -0.566 RESID 5 (G): CA 43.142 43.142 44.727 -1.585 RESID 5 (G): H 7.057 7.057 7.616 -0.559 RESID 6 (V): HA 3.977 3.977 4.339 -0.362 RESID 6 (V): CA 59.052 59.052 62.751 -3.699 RESID 6 (V): CB 31.843 31.843 32.928 -1.085 RESID 6 (V): H 8.325 8.325 7.998 0.327 RESID 7 (E): HA 5.031 5.031 4.824 0.207 RESID 7 (E): CA 50.017 50.017 53.442 -3.425 RESID 7 (E): CB 26.395 26.395 29.828 -3.433 RESID 7 (E): H 8.970 8.970 8.518 0.452 RESID 8 (P): HA 3.657 3.657 3.881 -0.224 RESID 8 (P): CA 61.427 61.427 62.730 -1.304 RESID 8 (P): CB 29.987 29.987 32.099 -2.112 RESID 9 (D): HA 4.490 4.490 4.633 -0.143 RESID 9 (D): CB 32.778 32.778 42.907 -10.129 RESID 9 (D): H 7.742 7.742 8.511 -0.769 RESID 10 (I): HA 3.980 3.980 4.358 -0.378 RESID 10 (I): CA 56.694 56.694 59.262 -2.568 RESID 10 (I): CB 37.376 37.376 38.116 -0.740 RESID 10 (I): H 6.912 6.912 7.489 -0.577 RESID 11 (G): CA 44.374 44.374 46.975 -2.601 RESID 11 (G): H 8.381 8.381 8.732 -0.351 RESID 12 (Q): HA 4.305 4.305 4.488 -0.183 RESID 12 (Q): CA 52.464 52.464 55.575 -3.111 RESID 12 (Q): CB 26.459 26.459 30.775 -4.316 RESID 12 (Q): H 8.824 8.824 7.947 0.877 RESID 13 (T): HA 4.473 4.473 4.872 -0.399 RESID 13 (T): CA 58.097 58.097 59.892 -1.796 RESID 13 (T): CB 67.244 67.244 71.356 -4.112 RESID 13 (T): H 8.353 8.353 7.600 0.753 RESID 14 (Y): HA 4.637 4.637 4.673 -0.036 RESID 14 (Y): CA 48.837 48.837 57.766 -8.929 RESID 14 (Y): CB 38.846 38.846 41.254 -2.408 RESID 14 (Y): H 8.730 8.730 9.089 -0.359 RESID 15 (F): HA 4.526 4.526 4.798 -0.272 RESID 15 (F): CA 57.055 57.055 56.154 0.901 RESID 15 (F): CB 37.131 37.131 43.381 -6.250 RESID 15 (F): H 8.338 8.338 8.012 0.326 RESID 16 (E): HA 4.259 4.259 4.124 0.135 RESID 16 (E): CA 53.525 53.525 57.409 -3.884 RESID 16 (E): CB 25.722 25.722 28.987 -3.265 RESID 16 (E): H 8.965 8.965 8.890 0.075 RESID 17 (E): HA 4.322 4.322 4.195 0.127 RESID 17 (E): CA 53.193 53.193 57.954 -4.761 RESID 17 (E): CB 26.465 26.465 29.806 -3.341 RESID 17 (E): H 8.830 8.830 8.388 0.442 RESID 18 (S): HA 4.326 4.326 4.337 -0.011 RESID 18 (S): CA 55.566 55.566 58.824 -3.258 RESID 18 (S): CB 61.011 61.011 61.856 -0.845 RESID 18 (S): H 8.367 8.367 8.134 0.233 RESID 19 (R): HA 4.253 4.253 4.218 0.035 RESID 19 (R): CA 59.143 59.143 56.309 2.834 RESID 19 (R): CB 28.021 28.021 28.623 -0.602 RESID 19 (R): H 8.301 8.301 7.955 0.346 RESID 20 (I): HA 4.017 4.017 4.299 -0.282 RESID 20 (I): CA 58.457 58.457 61.101 -2.644 RESID 20 (I): CB 35.948 35.948 39.123 -3.175 RESID 20 (I): H 8.014 8.014 8.109 -0.095 RESID 21 (N): HA 4.557 4.557 5.014 -0.457 RESID 21 (N): CA 50.547 50.547 52.845 -2.298 RESID 21 (N): CB 35.964 35.964 40.973 -5.009 RESID 21 (N): H 8.383 8.383 8.508 -0.125 RESID 22 (Q): HA 4.220 4.220 4.614 -0.394 RESID 22 (Q): CA 53.030 53.030 55.946 -2.916 RESID 22 (Q): CB 26.808 26.808 29.851 -3.043 RESID 22 (Q): H 8.219 8.219 8.712 -0.493 N HA C CA CB H RESID 3 (S): ----- 0.113 ----- -0.023 -3.672 1.189 RESID 4 (Q): ----- 0.337 ----- -4.592 -3.301 -0.566 RESID 5 (G): ----- ----- ----- -1.585 ----- -0.559 RESID 6 (V): ----- -0.362 ----- -3.699 -1.085 0.327 RESID 7 (E): ----- 0.207 ----- -3.425 -3.433 0.452 RESID 8 (P): ----- -0.224 ----- -1.304 -2.112 ----- RESID 9 (D): ----- -0.143 ----- ----- -10.129 -0.769 RESID 10 (I): ----- -0.378 ----- -2.568 -0.740 -0.577 RESID 11 (G): ----- ----- ----- -2.601 ----- -0.351 RESID 12 (Q): ----- -0.183 ----- -3.111 -4.316 0.877 RESID 13 (T): ----- -0.399 ----- -1.796 -4.112 0.753 RESID 14 (Y): ----- -0.036 ----- -8.929 -2.408 -0.359 RESID 15 (F): ----- -0.272 ----- 0.901 -6.250 0.326 RESID 16 (E): ----- 0.135 ----- -3.884 -3.265 0.075 RESID 17 (E): ----- 0.127 ----- -4.761 -3.341 0.442 RESID 18 (S): ----- -0.011 ----- -3.258 -0.845 0.233 RESID 19 (R): ----- 0.035 ----- 2.834 -0.602 0.346 RESID 20 (I): ----- -0.282 ----- -2.644 -3.175 -0.095 RESID 21 (N): ----- -0.457 ----- -2.298 -5.009 -0.125 RESID 22 (Q): ----- -0.394 ----- -2.916 -3.043 -0.493 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 23 Average Difference: 0.084 +/- 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: 3.533 ppm Count: 20 Average Difference: 2.677 +/- 2.366 ppm DATA CS_STAT_INFO CB RMS: 3.970 ppm Count: 19 Average Difference: 3.339 +/- 2.207 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 20 Average Difference: -0.051 +/- 0.542 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.674 0.145 RESID 2 (L): CA 51.361 51.361 55.306 -3.945 RESID 2 (L): CB 40.525 40.525 43.727 -3.202 RESID 2 (L): H 8.432 8.432 8.057 0.375 RESID 3 (S): HA 4.747 4.747 4.779 -0.032 RESID 3 (S): CA 57.051 57.051 56.866 0.185 RESID 3 (S): CB 62.680 62.680 65.756 -3.076 RESID 3 (S): H 8.665 8.665 7.415 1.250 RESID 4 (Q): HA 4.483 4.483 4.439 0.044 RESID 4 (Q): CA 53.175 53.175 57.093 -3.918 RESID 4 (Q): CB 26.441 26.441 28.900 -2.459 RESID 4 (Q): H 8.242 8.242 8.592 -0.350 RESID 5 (G): CA 43.142 43.142 44.993 -1.851 RESID 5 (G): H 7.057 7.057 7.874 -0.817 RESID 6 (V): HA 3.977 3.977 4.342 -0.365 RESID 6 (V): CA 59.052 59.052 62.330 -3.278 RESID 6 (V): CB 31.843 31.843 33.072 -1.230 RESID 6 (V): H 8.325 8.325 8.136 0.189 RESID 7 (E): HA 5.031 5.031 4.905 0.126 RESID 7 (E): CA 50.017 50.017 52.661 -2.644 RESID 7 (E): CB 26.395 26.395 30.025 -3.630 RESID 7 (E): H 8.970 8.970 8.592 0.378 RESID 8 (P): HA 3.657 3.657 3.880 -0.223 RESID 8 (P): CA 61.427 61.427 62.741 -1.314 RESID 8 (P): CB 29.987 29.987 32.343 -2.356 RESID 9 (D): HA 4.490 4.490 4.752 -0.262 RESID 9 (D): CB 32.778 32.778 42.860 -10.082 RESID 9 (D): H 7.742 7.742 8.300 -0.558 RESID 10 (I): HA 3.980 3.980 4.257 -0.277 RESID 10 (I): CA 56.694 56.694 60.291 -3.597 RESID 10 (I): CB 37.376 37.376 39.761 -2.385 RESID 10 (I): H 6.912 6.912 7.497 -0.585 RESID 11 (G): CA 44.374 44.374 45.816 -1.442 RESID 11 (G): H 8.381 8.381 8.452 -0.071 RESID 12 (Q): HA 4.305 4.305 4.009 0.296 RESID 12 (Q): CA 52.464 52.464 57.786 -5.322 RESID 12 (Q): CB 26.459 26.459 28.603 -2.144 RESID 12 (Q): H 8.824 8.824 8.741 0.083 RESID 13 (T): HA 4.473 4.473 4.786 -0.313 RESID 13 (T): CA 58.097 58.097 60.263 -2.166 RESID 13 (T): CB 67.244 67.244 71.448 -4.205 RESID 13 (T): H 8.353 8.353 7.560 0.793 RESID 14 (Y): HA 4.637 4.637 5.130 -0.493 RESID 14 (Y): CA 48.837 48.837 58.214 -9.377 RESID 14 (Y): CB 38.846 38.846 41.499 -2.653 RESID 14 (Y): H 8.730 8.730 8.892 -0.162 RESID 15 (F): HA 4.526 4.526 4.768 -0.241 RESID 15 (F): CA 57.055 57.055 56.693 0.362 RESID 15 (F): CB 37.131 37.131 43.580 -6.449 RESID 15 (F): H 8.338 8.338 8.024 0.314 RESID 16 (E): HA 4.259 4.259 4.107 0.152 RESID 16 (E): CA 53.525 53.525 57.734 -4.209 RESID 16 (E): CB 25.722 25.722 28.758 -3.036 RESID 16 (E): H 8.965 8.965 8.892 0.073 RESID 17 (E): HA 4.322 4.322 4.482 -0.160 RESID 17 (E): CA 53.193 53.193 57.232 -4.039 RESID 17 (E): CB 26.465 26.465 30.793 -4.328 RESID 17 (E): H 8.830 8.830 8.446 0.384 RESID 18 (S): HA 4.326 4.326 4.779 -0.453 RESID 18 (S): CA 55.566 55.566 58.394 -2.828 RESID 18 (S): CB 61.011 61.011 63.171 -2.160 RESID 18 (S): H 8.367 8.367 8.398 -0.031 RESID 19 (R): HA 4.253 4.253 4.168 0.085 RESID 19 (R): CA 59.143 59.143 57.420 1.723 RESID 19 (R): CB 28.021 28.021 29.415 -1.394 RESID 19 (R): H 8.301 8.301 8.390 -0.089 RESID 20 (I): HA 4.017 4.017 3.970 0.047 RESID 20 (I): CA 58.457 58.457 61.097 -2.640 RESID 20 (I): CB 35.948 35.948 36.585 -0.637 RESID 20 (I): H 8.014 8.014 8.017 -0.003 RESID 21 (N): HA 4.557 4.557 4.551 0.006 RESID 21 (N): CA 50.547 50.547 53.472 -2.925 RESID 21 (N): CB 35.964 35.964 38.932 -2.968 RESID 21 (N): H 8.383 8.383 7.911 0.472 RESID 22 (Q): HA 4.220 4.220 4.631 -0.411 RESID 22 (Q): CA 53.030 53.030 54.782 -1.752 RESID 22 (Q): CB 26.808 26.808 29.797 -2.989 RESID 22 (Q): H 8.219 8.219 8.122 0.097 N HA C CA CB H RESID 3 (S): ----- -0.032 ----- 0.185 -3.076 1.250 RESID 4 (Q): ----- 0.044 ----- -3.918 -2.459 -0.350 RESID 5 (G): ----- ----- ----- -1.851 ----- -0.817 RESID 6 (V): ----- -0.365 ----- -3.278 -1.230 0.189 RESID 7 (E): ----- 0.126 ----- -2.644 -3.630 0.378 RESID 8 (P): ----- -0.223 ----- -1.314 -2.356 ----- RESID 9 (D): ----- -0.262 ----- ----- -10.082 -0.558 RESID 10 (I): ----- -0.277 ----- -3.597 -2.385 -0.585 RESID 11 (G): ----- ----- ----- -1.442 ----- -0.071 RESID 12 (Q): ----- 0.296 ----- -5.322 -2.144 0.083 RESID 13 (T): ----- -0.313 ----- -2.166 -4.205 0.793 RESID 14 (Y): ----- -0.493 ----- -9.377 -2.653 -0.162 RESID 15 (F): ----- -0.241 ----- 0.362 -6.449 0.314 RESID 16 (E): ----- 0.152 ----- -4.209 -3.036 0.073 RESID 17 (E): ----- -0.160 ----- -4.039 -4.328 0.384 RESID 18 (S): ----- -0.453 ----- -2.828 -2.160 -0.031 RESID 19 (R): ----- 0.085 ----- 1.723 -1.394 -0.089 RESID 20 (I): ----- 0.047 ----- -2.640 -0.637 -0.003 RESID 21 (N): ----- 0.006 ----- -2.925 -2.968 0.472 RESID 22 (Q): ----- -0.411 ----- -1.752 -2.989 0.097 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: 0.119 +/- 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: 3.560 ppm Count: 20 Average Difference: 2.749 +/- 2.322 ppm DATA CS_STAT_INFO CB RMS: 3.818 ppm Count: 19 Average Difference: 3.231 +/- 2.090 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 20 Average Difference: -0.087 +/- 0.478 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.819 4.819 4.852 -0.033 RESID 2 (L): CA 51.361 51.361 55.101 -3.740 RESID 2 (L): CB 40.525 40.525 44.501 -3.976 RESID 2 (L): H 8.432 8.432 8.111 0.321 RESID 3 (S): HA 4.747 4.747 4.740 0.007 RESID 3 (S): CA 57.051 57.051 56.782 0.268 RESID 3 (S): CB 62.680 62.680 66.525 -3.845 RESID 3 (S): H 8.665 8.665 8.007 0.658 RESID 4 (Q): HA 4.483 4.483 4.439 0.044 RESID 4 (Q): CA 53.175 53.175 55.769 -2.594 RESID 4 (Q): CB 26.441 26.441 30.570 -4.129 RESID 4 (Q): H 8.242 8.242 8.653 -0.411 RESID 5 (G): CA 43.142 43.142 45.316 -2.174 RESID 5 (G): H 7.057 7.057 7.650 -0.593 RESID 6 (V): HA 3.977 3.977 4.370 -0.393 RESID 6 (V): CA 59.052 59.052 62.704 -3.652 RESID 6 (V): CB 31.843 31.843 32.646 -0.803 RESID 6 (V): H 8.325 8.325 8.448 -0.123 RESID 7 (E): HA 5.031 5.031 4.920 0.111 RESID 7 (E): CA 50.017 50.017 52.143 -2.126 RESID 7 (E): CB 26.395 26.395 30.810 -4.415 RESID 7 (E): H 8.970 8.970 8.330 0.640 RESID 8 (P): HA 3.657 3.657 3.887 -0.230 RESID 8 (P): CA 61.427 61.427 62.651 -1.224 RESID 8 (P): CB 29.987 29.987 32.259 -2.272 RESID 9 (D): HA 4.490 4.490 4.829 -0.339 RESID 9 (D): CB 32.778 32.778 43.039 -10.261 RESID 9 (D): H 7.742 7.742 8.508 -0.766 RESID 10 (I): HA 3.980 3.980 4.616 -0.636 RESID 10 (I): CA 56.694 56.694 59.704 -3.010 RESID 10 (I): CB 37.376 37.376 41.534 -4.158 RESID 10 (I): H 6.912 6.912 7.965 -1.053 RESID 11 (G): CA 44.374 44.374 46.827 -2.453 RESID 11 (G): H 8.381 8.381 8.769 -0.388 RESID 12 (Q): HA 4.305 4.305 4.461 -0.156 RESID 12 (Q): CA 52.464 52.464 55.634 -3.170 RESID 12 (Q): CB 26.459 26.459 29.109 -2.650 RESID 12 (Q): H 8.824 8.824 8.550 0.274 RESID 13 (T): HA 4.473 4.473 5.003 -0.530 RESID 13 (T): CA 58.097 58.097 60.231 -2.134 RESID 13 (T): CB 67.244 67.244 71.765 -4.521 RESID 13 (T): H 8.353 8.353 7.732 0.621 RESID 14 (Y): HA 4.637 4.637 5.229 -0.592 RESID 14 (Y): CA 48.837 48.837 56.708 -7.871 RESID 14 (Y): CB 38.846 38.846 42.143 -3.297 RESID 14 (Y): H 8.730 8.730 9.022 -0.292 RESID 15 (F): HA 4.526 4.526 4.300 0.226 RESID 15 (F): CA 57.055 57.055 59.548 -2.493 RESID 15 (F): CB 37.131 37.131 39.267 -2.136 RESID 15 (F): H 8.338 8.338 9.033 -0.695 RESID 16 (E): HA 4.259 4.259 4.007 0.252 RESID 16 (E): CA 53.525 53.525 57.402 -3.877 RESID 16 (E): CB 25.722 25.722 28.956 -3.234 RESID 16 (E): H 8.965 8.965 8.577 0.388 RESID 17 (E): HA 4.322 4.322 4.231 0.091 RESID 17 (E): CA 53.193 53.193 57.872 -4.679 RESID 17 (E): CB 26.465 26.465 29.733 -3.268 RESID 17 (E): H 8.830 8.830 8.213 0.617 RESID 18 (S): HA 4.326 4.326 4.367 -0.041 RESID 18 (S): CA 55.566 55.566 59.020 -3.454 RESID 18 (S): CB 61.011 61.011 62.674 -1.663 RESID 18 (S): H 8.367 8.367 8.355 0.012 RESID 19 (R): HA 4.253 4.253 4.392 -0.139 RESID 19 (R): CA 59.143 59.143 55.273 3.870 RESID 19 (R): CB 28.021 28.021 29.252 -1.231 RESID 19 (R): H 8.301 8.301 7.863 0.438 RESID 20 (I): HA 4.017 4.017 3.868 0.149 RESID 20 (I): CA 58.457 58.457 62.403 -3.946 RESID 20 (I): CB 35.948 35.948 37.894 -1.946 RESID 20 (I): H 8.014 8.014 7.540 0.474 RESID 21 (N): HA 4.557 4.557 4.922 -0.365 RESID 21 (N): CA 50.547 50.547 52.835 -2.288 RESID 21 (N): CB 35.964 35.964 39.401 -3.437 RESID 21 (N): H 8.383 8.383 8.373 0.011 RESID 22 (Q): HA 4.220 4.220 4.611 -0.391 RESID 22 (Q): CA 53.030 53.030 55.726 -2.696 RESID 22 (Q): CB 26.808 26.808 30.714 -3.906 RESID 22 (Q): H 8.219 8.219 8.599 -0.380 N HA C CA CB H RESID 3 (S): ----- 0.007 ----- 0.268 -3.845 0.658 RESID 4 (Q): ----- 0.044 ----- -2.594 -4.129 -0.411 RESID 5 (G): ----- ----- ----- -2.174 ----- -0.593 RESID 6 (V): ----- -0.393 ----- -3.652 -0.803 -0.123 RESID 7 (E): ----- 0.111 ----- -2.126 -4.415 0.640 RESID 8 (P): ----- -0.230 ----- -1.224 -2.272 ----- RESID 9 (D): ----- -0.339 ----- ----- -10.261 -0.766 RESID 10 (I): ----- -0.636 ----- -3.010 -4.158 -1.053 RESID 11 (G): ----- ----- ----- -2.453 ----- -0.388 RESID 12 (Q): ----- -0.156 ----- -3.170 -2.650 0.274 RESID 13 (T): ----- -0.530 ----- -2.134 -4.521 0.621 RESID 14 (Y): ----- -0.592 ----- -7.871 -3.297 -0.292 RESID 15 (F): ----- 0.226 ----- -2.493 -2.136 -0.695 RESID 16 (E): ----- 0.252 ----- -3.877 -3.234 0.388 RESID 17 (E): ----- 0.091 ----- -4.679 -3.268 0.617 RESID 18 (S): ----- -0.041 ----- -3.454 -1.663 0.012 RESID 19 (R): ----- -0.139 ----- 3.870 -1.231 0.438 RESID 20 (I): ----- 0.149 ----- -3.946 -1.946 0.474 RESID 21 (N): ----- -0.365 ----- -2.288 -3.437 0.011 RESID 22 (Q): ----- -0.391 ----- -2.696 -3.906 -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 23 Average Difference: 0.148 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.425 ppm Count: 20 Average Difference: 2.672 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 3.938 ppm Count: 19 Average Difference: 3.429 +/- 1.990 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 20 Average Difference: 0.012 +/- 0.535 ppm