For BMRB entry 19602: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 125.058 -1.238 RESID 2 (A): HA 4.231 4.231 3.932 0.299 RESID 2 (A): CA 53.021 53.021 54.853 -1.832 RESID 2 (A): CB 18.906 18.906 19.126 -0.220 RESID 2 (A): H 8.496 8.496 8.544 -0.048 RESID 3 (E): N 119.340 119.340 118.100 1.240 RESID 3 (E): HA 4.143 4.143 4.122 0.021 RESID 3 (E): CA 56.891 56.891 58.594 -1.703 RESID 3 (E): CB 29.893 29.893 29.543 0.350 RESID 3 (E): H 8.369 8.369 8.588 -0.219 RESID 4 (F): N 121.000 121.000 114.614 6.386 RESID 4 (F): HA 4.558 4.558 4.945 -0.387 RESID 4 (F): CA 57.911 57.911 56.323 1.588 RESID 4 (F): CB 39.269 39.269 40.609 -1.340 RESID 4 (F): H 8.183 8.183 7.307 0.876 RESID 5 (R): N 123.140 123.140 122.660 0.480 RESID 5 (R): HA 4.222 4.222 4.117 0.105 RESID 5 (R): CA 55.941 55.941 55.054 0.887 RESID 5 (R): CB 30.726 30.726 27.482 3.244 RESID 5 (R): H 8.202 8.202 7.295 0.907 RESID 6 (R): N 122.830 122.830 121.024 1.806 RESID 6 (R): HA 4.248 4.248 4.605 -0.357 RESID 6 (R): CA 56.035 56.035 54.302 1.733 RESID 6 (R): CB 30.604 30.604 31.692 -1.087 RESID 6 (R): H 8.114 8.114 7.850 0.264 RESID 7 (D): N 121.190 121.190 122.864 -1.674 RESID 7 (D): HA 4.635 4.635 4.654 -0.019 RESID 7 (D): CA 54.216 54.216 56.206 -1.990 RESID 7 (D): CB 41.181 41.181 40.703 0.478 RESID 7 (D): H 8.500 8.500 8.714 -0.214 RESID 8 (S): N 116.370 116.370 114.837 1.533 RESID 8 (S): HA 4.377 4.377 4.484 -0.107 RESID 8 (S): CA 58.958 58.958 57.962 0.996 RESID 8 (S): CB 63.528 63.528 63.331 0.197 RESID 8 (S): H 8.436 8.436 8.168 0.268 RESID 9 (G): N 110.690 110.690 109.609 1.081 RESID 9 (G): CA 45.253 45.253 45.214 0.039 RESID 9 (G): H 8.586 8.586 7.899 0.687 RESID 10 (Y): N 120.180 120.180 118.699 1.481 RESID 10 (Y): HA 4.501 4.501 4.700 -0.199 RESID 10 (Y): CA 58.251 58.251 57.157 1.094 RESID 10 (Y): CB 38.750 38.750 40.592 -1.842 RESID 10 (Y): H 8.042 8.042 8.008 0.034 RESID 11 (E): N 122.600 122.600 125.473 -2.873 RESID 11 (E): HA 3.994 3.994 4.764 -0.770 RESID 11 (E): CA 56.472 56.472 55.700 0.772 RESID 11 (E): CB 30.243 30.243 31.073 -0.830 RESID 11 (E): H 8.455 8.455 9.111 -0.656 RESID 12 (V): N 121.210 121.210 128.500 -7.290 RESID 12 (V): HA 3.932 3.932 3.416 0.516 RESID 12 (V): CA 62.726 62.726 65.072 -2.346 RESID 12 (V): CB 32.461 32.461 31.806 0.655 RESID 12 (V): H 8.153 8.153 8.753 -0.600 RESID 13 (H): N 122.230 122.230 118.568 3.662 RESID 13 (H): HA 4.629 4.629 4.207 0.422 RESID 13 (H): CA 55.808 55.808 58.058 -2.250 RESID 13 (H): CB 30.251 30.251 29.412 0.839 RESID 13 (H): H 8.406 8.406 8.603 -0.197 RESID 14 (H): N 121.110 121.110 114.845 6.265 RESID 14 (H): HA 4.593 4.593 4.828 -0.235 RESID 14 (H): CA 56.055 56.055 56.567 -0.512 RESID 14 (H): CB 30.368 30.368 30.811 -0.443 RESID 14 (H): H 8.348 8.348 7.674 0.674 RESID 15 (Q): N 122.170 122.170 119.167 3.003 RESID 15 (Q): HA 4.307 4.307 4.650 -0.343 RESID 15 (Q): CA 55.729 55.729 54.196 1.533 RESID 15 (Q): CB 29.224 29.224 32.254 -3.030 RESID 15 (Q): H 8.573 8.573 7.751 0.822 N HA C CA CB H RESID 3 (E): 1.240 0.021 ----- -1.703 0.350 -0.219 RESID 4 (F): 6.386 -0.387 ----- 1.588 -1.340 0.876 RESID 5 (R): 0.480 0.105 ----- 0.887 3.244 0.907 RESID 6 (R): 1.806 -0.357 ----- 1.733 -1.087 0.264 RESID 7 (D): -1.674 -0.019 ----- -1.990 0.478 -0.214 RESID 8 (S): 1.533 -0.107 ----- 0.996 0.197 0.268 RESID 9 (G): 1.081 ----- ----- 0.039 ----- 0.687 RESID 10 (Y): 1.481 -0.199 ----- 1.094 -1.842 0.034 RESID 11 (E): -2.873 -0.770 ----- 0.772 -0.830 -0.656 RESID 12 (V): -7.290 0.516 ----- -2.346 0.655 -0.600 RESID 13 (H): 3.662 0.422 ----- -2.250 0.839 -0.197 RESID 14 (H): 6.265 -0.235 ----- -0.512 -0.443 0.674 RESID 15 (Q): 3.003 -0.343 ----- 1.533 -3.030 0.822 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 14 Average Difference: -0.990 +/- 3.565 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 15 Average Difference: 0.061 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 14 Average Difference: 0.142 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 13 Average Difference: 0.233 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 14 Average Difference: -0.186 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 126.133 -2.313 RESID 2 (A): HA 4.231 4.231 4.013 0.218 RESID 2 (A): CA 53.021 53.021 54.850 -1.829 RESID 2 (A): CB 18.906 18.906 19.049 -0.143 RESID 2 (A): H 8.496 8.496 8.576 -0.080 RESID 3 (E): N 119.340 119.340 116.016 3.324 RESID 3 (E): HA 4.143 4.143 4.054 0.089 RESID 3 (E): CA 56.891 56.891 57.865 -0.974 RESID 3 (E): CB 29.893 29.893 29.270 0.623 RESID 3 (E): H 8.369 8.369 8.139 0.230 RESID 4 (F): N 121.000 121.000 115.847 5.153 RESID 4 (F): HA 4.558 4.558 4.598 -0.040 RESID 4 (F): CA 57.911 57.911 56.871 1.040 RESID 4 (F): CB 39.269 39.269 39.824 -0.555 RESID 4 (F): H 8.183 8.183 7.193 0.990 RESID 5 (R): N 123.140 123.140 121.128 2.012 RESID 5 (R): HA 4.222 4.222 4.196 0.026 RESID 5 (R): CA 55.941 55.941 54.918 1.023 RESID 5 (R): CB 30.726 30.726 27.613 3.113 RESID 5 (R): H 8.202 8.202 7.858 0.344 RESID 6 (R): N 122.830 122.830 120.995 1.835 RESID 6 (R): HA 4.248 4.248 4.560 -0.312 RESID 6 (R): CA 56.035 56.035 54.669 1.366 RESID 6 (R): CB 30.604 30.604 31.228 -0.624 RESID 6 (R): H 8.114 8.114 7.955 0.159 RESID 7 (D): N 121.190 121.190 122.010 -0.820 RESID 7 (D): HA 4.635 4.635 4.541 0.094 RESID 7 (D): CA 54.216 54.216 56.170 -1.954 RESID 7 (D): CB 41.181 41.181 40.807 0.374 RESID 7 (D): H 8.500 8.500 8.560 -0.060 RESID 8 (S): N 116.370 116.370 117.347 -0.977 RESID 8 (S): HA 4.377 4.377 4.444 -0.067 RESID 8 (S): CA 58.958 58.958 57.930 1.028 RESID 8 (S): CB 63.528 63.528 62.663 0.865 RESID 8 (S): H 8.436 8.436 8.357 0.079 RESID 9 (G): N 110.690 110.690 111.372 -0.682 RESID 9 (G): CA 45.253 45.253 45.316 -0.063 RESID 9 (G): H 8.586 8.586 7.796 0.790 RESID 10 (Y): N 120.180 120.180 119.514 0.666 RESID 10 (Y): HA 4.501 4.501 4.644 -0.142 RESID 10 (Y): CA 58.251 58.251 57.713 0.538 RESID 10 (Y): CB 38.750 38.750 40.385 -1.635 RESID 10 (Y): H 8.042 8.042 8.079 -0.037 RESID 11 (E): N 122.600 122.600 124.054 -1.454 RESID 11 (E): HA 3.994 3.994 4.731 -0.737 RESID 11 (E): CA 56.472 56.472 55.953 0.519 RESID 11 (E): CB 30.243 30.243 31.184 -0.941 RESID 11 (E): H 8.455 8.455 8.990 -0.535 RESID 12 (V): N 121.210 121.210 126.205 -4.995 RESID 12 (V): HA 3.932 3.932 3.598 0.334 RESID 12 (V): CA 62.726 62.726 64.380 -1.654 RESID 12 (V): CB 32.461 32.461 31.195 1.266 RESID 12 (V): H 8.153 8.153 8.677 -0.524 RESID 13 (H): N 122.230 122.230 118.600 3.630 RESID 13 (H): HA 4.629 4.629 4.199 0.430 RESID 13 (H): CA 55.808 55.808 58.207 -2.399 RESID 13 (H): CB 30.251 30.251 29.215 1.036 RESID 13 (H): H 8.406 8.406 8.184 0.222 RESID 14 (H): N 121.110 121.110 116.448 4.662 RESID 14 (H): HA 4.593 4.593 4.736 -0.143 RESID 14 (H): CA 56.055 56.055 56.165 -0.110 RESID 14 (H): CB 30.368 30.368 30.083 0.285 RESID 14 (H): H 8.348 8.348 7.791 0.557 RESID 15 (Q): N 122.170 122.170 120.007 2.163 RESID 15 (Q): HA 4.307 4.307 4.220 0.087 RESID 15 (Q): CA 55.729 55.729 56.614 -0.885 RESID 15 (Q): CB 29.224 29.224 29.173 0.051 RESID 15 (Q): H 8.573 8.573 7.688 0.885 N HA C CA CB H RESID 3 (E): 3.324 0.089 ----- -0.974 0.623 0.230 RESID 4 (F): 5.153 -0.040 ----- 1.040 -0.555 0.990 RESID 5 (R): 2.012 0.026 ----- 1.023 3.113 0.344 RESID 6 (R): 1.835 -0.312 ----- 1.366 -0.624 0.159 RESID 7 (D): -0.820 0.094 ----- -1.954 0.374 -0.060 RESID 8 (S): -0.977 -0.067 ----- 1.028 0.865 0.079 RESID 9 (G): -0.682 ----- ----- -0.063 ----- 0.790 RESID 10 (Y): 0.666 -0.142 ----- 0.538 -1.635 -0.037 RESID 11 (E): -1.454 -0.737 ----- 0.519 -0.941 -0.535 RESID 12 (V): -4.995 0.334 ----- -1.654 1.266 -0.524 RESID 13 (H): 3.630 0.430 ----- -2.399 1.036 0.222 RESID 14 (H): 4.662 -0.143 ----- -0.110 0.285 0.557 RESID 15 (Q): 2.163 0.087 ----- -0.885 0.051 0.885 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 14 Average Difference: -0.872 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 15 Average Difference: 0.011 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 14 Average Difference: 0.311 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 13 Average Difference: -0.286 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 14 Average Difference: -0.216 +/- 0.470 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 122.753 1.067 RESID 2 (A): HA 4.231 4.231 4.127 0.104 RESID 2 (A): CA 53.021 53.021 54.918 -1.897 RESID 2 (A): CB 18.906 18.906 18.875 0.031 RESID 2 (A): H 8.496 8.496 8.665 -0.169 RESID 3 (E): N 119.340 119.340 117.920 1.420 RESID 3 (E): HA 4.143 4.143 3.936 0.207 RESID 3 (E): CA 56.891 56.891 58.191 -1.300 RESID 3 (E): CB 29.893 29.893 28.815 1.078 RESID 3 (E): H 8.369 8.369 8.351 0.018 RESID 4 (F): N 121.000 121.000 116.399 4.601 RESID 4 (F): HA 4.558 4.558 4.680 -0.122 RESID 4 (F): CA 57.911 57.911 58.179 -0.268 RESID 4 (F): CB 39.269 39.269 39.966 -0.697 RESID 4 (F): H 8.183 8.183 7.645 0.538 RESID 5 (R): N 123.140 123.140 118.736 4.404 RESID 5 (R): HA 4.222 4.222 4.087 0.135 RESID 5 (R): CA 55.941 55.941 55.478 0.463 RESID 5 (R): CB 30.726 30.726 28.839 1.887 RESID 5 (R): H 8.202 8.202 7.459 0.743 RESID 6 (R): N 122.830 122.830 119.406 3.424 RESID 6 (R): HA 4.248 4.248 4.350 -0.102 RESID 6 (R): CA 56.035 56.035 55.831 0.204 RESID 6 (R): CB 30.604 30.604 30.274 0.330 RESID 6 (R): H 8.114 8.114 7.700 0.414 RESID 7 (D): N 121.190 121.190 124.289 -3.099 RESID 7 (D): HA 4.635 4.635 4.558 0.077 RESID 7 (D): CA 54.216 54.216 56.068 -1.852 RESID 7 (D): CB 41.181 41.181 41.004 0.177 RESID 7 (D): H 8.500 8.500 8.759 -0.259 RESID 8 (S): N 116.370 116.370 114.627 1.743 RESID 8 (S): HA 4.377 4.377 4.315 0.062 RESID 8 (S): CA 58.958 58.958 58.727 0.231 RESID 8 (S): CB 63.528 63.528 63.442 0.086 RESID 8 (S): H 8.436 8.436 8.434 0.002 RESID 9 (G): N 110.690 110.690 108.696 1.994 RESID 9 (G): CA 45.253 45.253 45.255 -0.002 RESID 9 (G): H 8.586 8.586 7.845 0.741 RESID 10 (Y): N 120.180 120.180 119.006 1.174 RESID 10 (Y): HA 4.501 4.501 4.680 -0.179 RESID 10 (Y): CA 58.251 58.251 57.620 0.631 RESID 10 (Y): CB 38.750 38.750 40.484 -1.734 RESID 10 (Y): H 8.042 8.042 8.096 -0.054 RESID 11 (E): N 122.600 122.600 127.342 -4.742 RESID 11 (E): HA 3.994 3.994 4.877 -0.883 RESID 11 (E): CA 56.472 56.472 55.801 0.671 RESID 11 (E): CB 30.243 30.243 30.362 -0.119 RESID 11 (E): H 8.455 8.455 9.115 -0.660 RESID 12 (V): N 121.210 121.210 126.472 -5.262 RESID 12 (V): HA 3.932 3.932 3.507 0.425 RESID 12 (V): CA 62.726 62.726 65.275 -2.549 RESID 12 (V): CB 32.461 32.461 31.493 0.968 RESID 12 (V): H 8.153 8.153 8.741 -0.588 RESID 13 (H): N 122.230 122.230 119.452 2.778 RESID 13 (H): HA 4.629 4.629 4.182 0.447 RESID 13 (H): CA 55.808 55.808 58.462 -2.654 RESID 13 (H): CB 30.251 30.251 29.411 0.840 RESID 13 (H): H 8.406 8.406 8.581 -0.175 RESID 14 (H): N 121.110 121.110 115.091 6.019 RESID 14 (H): HA 4.593 4.593 4.476 0.117 RESID 14 (H): CA 56.055 56.055 57.095 -1.040 RESID 14 (H): CB 30.368 30.368 30.698 -0.330 RESID 14 (H): H 8.348 8.348 8.006 0.342 RESID 15 (Q): N 122.170 122.170 117.861 4.309 RESID 15 (Q): HA 4.307 4.307 4.369 -0.062 RESID 15 (Q): CA 55.729 55.729 56.066 -0.337 RESID 15 (Q): CB 29.224 29.224 31.468 -2.244 RESID 15 (Q): H 8.573 8.573 7.892 0.681 N HA C CA CB H RESID 3 (E): 1.420 0.207 ----- -1.300 1.078 0.018 RESID 4 (F): 4.601 -0.122 ----- -0.268 -0.697 0.538 RESID 5 (R): 4.404 0.135 ----- 0.463 1.887 0.743 RESID 6 (R): 3.424 -0.102 ----- 0.204 0.330 0.414 RESID 7 (D): -3.099 0.077 ----- -1.852 0.177 -0.259 RESID 8 (S): 1.743 0.062 ----- 0.231 0.086 0.002 RESID 9 (G): 1.994 ----- ----- -0.002 ----- 0.741 RESID 10 (Y): 1.174 -0.179 ----- 0.631 -1.734 -0.054 RESID 11 (E): -4.742 -0.883 ----- 0.671 -0.119 -0.660 RESID 12 (V): -5.262 0.425 ----- -2.549 0.968 -0.588 RESID 13 (H): 2.778 0.447 ----- -2.654 0.840 -0.175 RESID 14 (H): 6.019 0.117 ----- -1.040 -0.330 0.342 RESID 15 (Q): 4.309 -0.062 ----- -0.337 -2.244 0.681 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 14 Average Difference: -1.416 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 15 Average Difference: -0.023 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 14 Average Difference: 0.693 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 13 Average Difference: -0.021 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 14 Average Difference: -0.113 +/- 0.471 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 127.150 -3.330 RESID 2 (A): HA 4.231 4.231 4.133 0.098 RESID 2 (A): CA 53.021 53.021 54.870 -1.849 RESID 2 (A): CB 18.906 18.906 18.964 -0.058 RESID 2 (A): H 8.496 8.496 8.641 -0.145 RESID 3 (E): N 119.340 119.340 118.649 0.691 RESID 3 (E): HA 4.143 4.143 3.997 0.146 RESID 3 (E): CA 56.891 56.891 58.451 -1.560 RESID 3 (E): CB 29.893 29.893 28.762 1.131 RESID 3 (E): H 8.369 8.369 8.808 -0.439 RESID 4 (F): N 121.000 121.000 116.165 4.835 RESID 4 (F): HA 4.558 4.558 4.562 -0.004 RESID 4 (F): CA 57.911 57.911 58.716 -0.805 RESID 4 (F): CB 39.269 39.269 39.488 -0.219 RESID 4 (F): H 8.183 8.183 7.465 0.718 RESID 5 (R): N 123.140 123.140 119.178 3.962 RESID 5 (R): HA 4.222 4.222 4.090 0.132 RESID 5 (R): CA 55.941 55.941 55.641 0.300 RESID 5 (R): CB 30.726 30.726 29.143 1.583 RESID 5 (R): H 8.202 8.202 7.573 0.629 RESID 6 (R): N 122.830 122.830 118.794 4.036 RESID 6 (R): HA 4.248 4.248 4.301 -0.053 RESID 6 (R): CA 56.035 56.035 55.613 0.422 RESID 6 (R): CB 30.604 30.604 30.405 0.199 RESID 6 (R): H 8.114 8.114 7.220 0.894 RESID 7 (D): N 121.190 121.190 121.954 -0.764 RESID 7 (D): HA 4.635 4.635 4.516 0.119 RESID 7 (D): CA 54.216 54.216 56.359 -2.143 RESID 7 (D): CB 41.181 41.181 40.639 0.542 RESID 7 (D): H 8.500 8.500 8.716 -0.216 RESID 8 (S): N 116.370 116.370 113.648 2.722 RESID 8 (S): HA 4.377 4.377 4.257 0.120 RESID 8 (S): CA 58.958 58.958 58.779 0.179 RESID 8 (S): CB 63.528 63.528 63.317 0.211 RESID 8 (S): H 8.436 8.436 8.448 -0.012 RESID 9 (G): N 110.690 110.690 108.624 2.066 RESID 9 (G): CA 45.253 45.253 45.498 -0.245 RESID 9 (G): H 8.586 8.586 7.420 1.166 RESID 10 (Y): N 120.180 120.180 119.073 1.107 RESID 10 (Y): HA 4.501 4.501 4.751 -0.250 RESID 10 (Y): CA 58.251 58.251 57.066 1.185 RESID 10 (Y): CB 38.750 38.750 40.725 -1.975 RESID 10 (Y): H 8.042 8.042 7.964 0.078 RESID 11 (E): N 122.600 122.600 126.834 -4.234 RESID 11 (E): HA 3.994 3.994 4.573 -0.579 RESID 11 (E): CA 56.472 56.472 55.955 0.517 RESID 11 (E): CB 30.243 30.243 30.710 -0.467 RESID 11 (E): H 8.455 8.455 8.888 -0.433 RESID 12 (V): N 121.210 121.210 125.570 -4.360 RESID 12 (V): HA 3.932 3.932 3.514 0.418 RESID 12 (V): CA 62.726 62.726 64.654 -1.928 RESID 12 (V): CB 32.461 32.461 31.426 1.035 RESID 12 (V): H 8.153 8.153 8.459 -0.306 RESID 13 (H): N 122.230 122.230 116.604 5.626 RESID 13 (H): HA 4.629 4.629 4.583 0.046 RESID 13 (H): CA 55.808 55.808 57.516 -1.708 RESID 13 (H): CB 30.251 30.251 29.191 1.060 RESID 13 (H): H 8.406 8.406 7.779 0.627 RESID 14 (H): N 121.110 121.110 116.424 4.686 RESID 14 (H): HA 4.593 4.593 4.750 -0.157 RESID 14 (H): CA 56.055 56.055 57.550 -1.496 RESID 14 (H): CB 30.368 30.368 30.072 0.296 RESID 14 (H): H 8.348 8.348 8.027 0.321 RESID 15 (Q): N 122.170 122.170 117.330 4.840 RESID 15 (Q): HA 4.307 4.307 4.490 -0.183 RESID 15 (Q): CA 55.729 55.729 56.900 -1.171 RESID 15 (Q): CB 29.224 29.224 32.117 -2.893 RESID 15 (Q): H 8.573 8.573 8.080 0.493 N HA C CA CB H RESID 3 (E): 0.691 0.146 ----- -1.560 1.131 -0.439 RESID 4 (F): 4.835 -0.004 ----- -0.805 -0.219 0.718 RESID 5 (R): 3.962 0.132 ----- 0.300 1.583 0.629 RESID 6 (R): 4.036 -0.053 ----- 0.422 0.199 0.894 RESID 7 (D): -0.764 0.119 ----- -2.143 0.542 -0.216 RESID 8 (S): 2.722 0.120 ----- 0.179 0.211 -0.012 RESID 9 (G): 2.066 ----- ----- -0.245 ----- 1.166 RESID 10 (Y): 1.107 -0.250 ----- 1.185 -1.975 0.078 RESID 11 (E): -4.234 -0.579 ----- 0.517 -0.467 -0.433 RESID 12 (V): -4.360 0.418 ----- -1.928 1.035 -0.306 RESID 13 (H): 5.626 0.046 ----- -1.708 1.060 0.627 RESID 14 (H): 4.686 -0.157 ----- -1.496 0.296 0.321 RESID 15 (Q): 4.840 -0.183 ----- -1.171 -2.893 0.493 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 14 Average Difference: -1.563 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 15 Average Difference: -0.010 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 14 Average Difference: 0.736 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 13 Average Difference: -0.034 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 14 Average Difference: -0.241 +/- 0.522 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.908 -0.088 RESID 2 (A): HA 4.231 4.231 4.035 0.196 RESID 2 (A): CA 53.021 53.021 55.072 -2.050 RESID 2 (A): CB 18.906 18.906 18.474 0.432 RESID 2 (A): H 8.496 8.496 8.530 -0.034 RESID 3 (E): N 119.340 119.340 116.934 2.406 RESID 3 (E): HA 4.143 4.143 3.908 0.235 RESID 3 (E): CA 56.891 56.891 58.273 -1.382 RESID 3 (E): CB 29.893 29.893 28.781 1.112 RESID 3 (E): H 8.369 8.369 8.608 -0.239 RESID 4 (F): N 121.000 121.000 115.933 5.067 RESID 4 (F): HA 4.558 4.558 4.601 -0.043 RESID 4 (F): CA 57.911 57.911 57.901 0.010 RESID 4 (F): CB 39.269 39.269 39.379 -0.110 RESID 4 (F): H 8.183 8.183 7.395 0.788 RESID 5 (R): N 123.140 123.140 120.697 2.443 RESID 5 (R): HA 4.222 4.222 4.191 0.031 RESID 5 (R): CA 55.941 55.941 55.102 0.839 RESID 5 (R): CB 30.726 30.726 27.846 2.880 RESID 5 (R): H 8.202 8.202 7.562 0.640 RESID 6 (R): N 122.830 122.830 120.597 2.233 RESID 6 (R): HA 4.248 4.248 4.468 -0.220 RESID 6 (R): CA 56.035 56.035 54.154 1.881 RESID 6 (R): CB 30.604 30.604 30.950 -0.346 RESID 6 (R): H 8.114 8.114 7.928 0.186 RESID 7 (D): N 121.190 121.190 122.898 -1.708 RESID 7 (D): HA 4.635 4.635 4.511 0.124 RESID 7 (D): CA 54.216 54.216 56.267 -2.051 RESID 7 (D): CB 41.181 41.181 39.993 1.188 RESID 7 (D): H 8.500 8.500 8.857 -0.357 RESID 8 (S): N 116.370 116.370 115.235 1.135 RESID 8 (S): HA 4.377 4.377 4.266 0.111 RESID 8 (S): CA 58.958 58.958 59.207 -0.249 RESID 8 (S): CB 63.528 63.528 63.401 0.126 RESID 8 (S): H 8.436 8.436 8.354 0.082 RESID 9 (G): N 110.690 110.690 108.805 1.885 RESID 9 (G): CA 45.253 45.253 45.009 0.244 RESID 9 (G): H 8.586 8.586 7.690 0.896 RESID 10 (Y): N 120.180 120.180 118.465 1.715 RESID 10 (Y): HA 4.501 4.501 4.654 -0.153 RESID 10 (Y): CA 58.251 58.251 57.813 0.438 RESID 10 (Y): CB 38.750 38.750 41.307 -2.557 RESID 10 (Y): H 8.042 8.042 8.133 -0.091 RESID 11 (E): N 122.600 122.600 124.868 -2.268 RESID 11 (E): HA 3.994 3.994 4.885 -0.891 RESID 11 (E): CA 56.472 56.472 56.075 0.397 RESID 11 (E): CB 30.243 30.243 30.579 -0.336 RESID 11 (E): H 8.455 8.455 9.187 -0.732 RESID 12 (V): N 121.210 121.210 123.456 -2.246 RESID 12 (V): HA 3.932 3.932 3.612 0.320 RESID 12 (V): CA 62.726 62.726 65.047 -2.321 RESID 12 (V): CB 32.461 32.461 31.252 1.209 RESID 12 (V): H 8.153 8.153 8.552 -0.399 RESID 13 (H): N 122.230 122.230 117.853 4.377 RESID 13 (H): HA 4.629 4.629 4.299 0.330 RESID 13 (H): CA 55.808 55.808 57.548 -1.740 RESID 13 (H): CB 30.251 30.251 28.977 1.274 RESID 13 (H): H 8.406 8.406 8.476 -0.070 RESID 14 (H): N 121.110 121.110 116.707 4.403 RESID 14 (H): HA 4.593 4.593 4.714 -0.121 RESID 14 (H): CA 56.055 56.055 57.257 -1.202 RESID 14 (H): CB 30.368 30.368 30.553 -0.185 RESID 14 (H): H 8.348 8.348 7.913 0.435 RESID 15 (Q): N 122.170 122.170 118.353 3.817 RESID 15 (Q): HA 4.307 4.307 4.639 -0.332 RESID 15 (Q): CA 55.729 55.729 53.636 2.093 RESID 15 (Q): CB 29.224 29.224 32.383 -3.159 RESID 15 (Q): H 8.573 8.573 7.741 0.832 N HA C CA CB H RESID 3 (E): 2.406 0.235 ----- -1.382 1.112 -0.239 RESID 4 (F): 5.067 -0.043 ----- 0.010 -0.110 0.788 RESID 5 (R): 2.443 0.031 ----- 0.839 2.880 0.640 RESID 6 (R): 2.233 -0.220 ----- 1.881 -0.346 0.186 RESID 7 (D): -1.708 0.124 ----- -2.051 1.188 -0.357 RESID 8 (S): 1.135 0.111 ----- -0.249 0.126 0.082 RESID 9 (G): 1.885 ----- ----- 0.244 ----- 0.896 RESID 10 (Y): 1.715 -0.153 ----- 0.438 -2.557 -0.091 RESID 11 (E): -2.268 -0.891 ----- 0.397 -0.336 -0.732 RESID 12 (V): -2.246 0.320 ----- -2.321 1.209 -0.399 RESID 13 (H): 4.377 0.330 ----- -1.740 1.274 -0.070 RESID 14 (H): 4.403 -0.121 ----- -1.202 -0.185 0.435 RESID 15 (Q): 3.817 -0.332 ----- 2.093 -3.159 0.832 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 14 Average Difference: -1.655 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 15 Average Difference: 0.034 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 14 Average Difference: 0.364 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 13 Average Difference: -0.117 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 14 Average Difference: -0.138 +/- 0.510 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.016 0.804 RESID 2 (A): HA 4.231 4.231 4.035 0.196 RESID 2 (A): CA 53.021 53.021 55.242 -2.220 RESID 2 (A): CB 18.906 18.906 18.377 0.529 RESID 2 (A): H 8.496 8.496 8.476 0.020 RESID 3 (E): N 119.340 119.340 116.763 2.577 RESID 3 (E): HA 4.143 4.143 3.982 0.161 RESID 3 (E): CA 56.891 56.891 58.333 -1.442 RESID 3 (E): CB 29.893 29.893 28.895 0.998 RESID 3 (E): H 8.369 8.369 8.577 -0.208 RESID 4 (F): N 121.000 121.000 115.571 5.429 RESID 4 (F): HA 4.558 4.558 4.683 -0.125 RESID 4 (F): CA 57.911 57.911 57.434 0.477 RESID 4 (F): CB 39.269 39.269 39.879 -0.610 RESID 4 (F): H 8.183 8.183 7.467 0.716 RESID 5 (R): N 123.140 123.140 119.027 4.113 RESID 5 (R): HA 4.222 4.222 4.149 0.073 RESID 5 (R): CA 55.941 55.941 55.562 0.379 RESID 5 (R): CB 30.726 30.726 28.955 1.771 RESID 5 (R): H 8.202 8.202 7.461 0.741 RESID 6 (R): N 122.830 122.830 119.215 3.615 RESID 6 (R): HA 4.248 4.248 4.336 -0.088 RESID 6 (R): CA 56.035 56.035 55.965 0.070 RESID 6 (R): CB 30.604 30.604 30.369 0.235 RESID 6 (R): H 8.114 8.114 7.659 0.455 RESID 7 (D): N 121.190 121.190 121.397 -0.207 RESID 7 (D): HA 4.635 4.635 4.553 0.082 RESID 7 (D): CA 54.216 54.216 55.903 -1.687 RESID 7 (D): CB 41.181 41.181 41.038 0.143 RESID 7 (D): H 8.500 8.500 8.782 -0.282 RESID 8 (S): N 116.370 116.370 115.939 0.431 RESID 8 (S): HA 4.377 4.377 4.347 0.030 RESID 8 (S): CA 58.958 58.958 58.771 0.187 RESID 8 (S): CB 63.528 63.528 62.897 0.631 RESID 8 (S): H 8.436 8.436 8.220 0.216 RESID 9 (G): N 110.690 110.690 114.287 -3.597 RESID 9 (G): CA 45.253 45.253 44.821 0.432 RESID 9 (G): H 8.586 8.586 7.818 0.768 RESID 10 (Y): N 120.180 120.180 119.458 0.722 RESID 10 (Y): HA 4.501 4.501 4.763 -0.262 RESID 10 (Y): CA 58.251 58.251 57.821 0.430 RESID 10 (Y): CB 38.750 38.750 40.567 -1.817 RESID 10 (Y): H 8.042 8.042 8.009 0.033 RESID 11 (E): N 122.600 122.600 125.623 -3.023 RESID 11 (E): HA 3.994 3.994 4.843 -0.849 RESID 11 (E): CA 56.472 56.472 56.129 0.343 RESID 11 (E): CB 30.243 30.243 31.158 -0.915 RESID 11 (E): H 8.455 8.455 9.191 -0.736 RESID 12 (V): N 121.210 121.210 127.154 -5.944 RESID 12 (V): HA 3.932 3.932 3.508 0.424 RESID 12 (V): CA 62.726 62.726 64.405 -1.679 RESID 12 (V): CB 32.461 32.461 31.342 1.119 RESID 12 (V): H 8.153 8.153 8.621 -0.468 RESID 13 (H): N 122.230 122.230 118.690 3.540 RESID 13 (H): HA 4.629 4.629 4.295 0.334 RESID 13 (H): CA 55.808 55.808 58.263 -2.455 RESID 13 (H): CB 30.251 30.251 29.403 0.848 RESID 13 (H): H 8.406 8.406 8.442 -0.036 RESID 14 (H): N 121.110 121.110 116.456 4.654 RESID 14 (H): HA 4.593 4.593 4.402 0.191 RESID 14 (H): CA 56.055 56.055 57.129 -1.074 RESID 14 (H): CB 30.368 30.368 30.132 0.236 RESID 14 (H): H 8.348 8.348 8.069 0.279 RESID 15 (Q): N 122.170 122.170 118.710 3.460 RESID 15 (Q): HA 4.307 4.307 4.183 0.124 RESID 15 (Q): CA 55.729 55.729 56.524 -0.795 RESID 15 (Q): CB 29.224 29.224 29.965 -0.740 RESID 15 (Q): H 8.573 8.573 7.625 0.948 N HA C CA CB H RESID 3 (E): 2.577 0.161 ----- -1.442 0.998 -0.208 RESID 4 (F): 5.429 -0.125 ----- 0.477 -0.610 0.716 RESID 5 (R): 4.113 0.073 ----- 0.379 1.771 0.741 RESID 6 (R): 3.615 -0.088 ----- 0.070 0.235 0.455 RESID 7 (D): -0.207 0.082 ----- -1.687 0.143 -0.282 RESID 8 (S): 0.431 0.030 ----- 0.187 0.631 0.216 RESID 9 (G): -3.597 ----- ----- 0.432 ----- 0.768 RESID 10 (Y): 0.722 -0.262 ----- 0.430 -1.817 0.033 RESID 11 (E): -3.023 -0.849 ----- 0.343 -0.915 -0.736 RESID 12 (V): -5.944 0.424 ----- -1.679 1.119 -0.468 RESID 13 (H): 3.540 0.334 ----- -2.455 0.848 -0.036 RESID 14 (H): 4.654 0.191 ----- -1.074 0.236 0.279 RESID 15 (Q): 3.460 0.124 ----- -0.795 -0.740 0.948 DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 14 Average Difference: -1.184 +/- 3.413 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 15 Average Difference: -0.053 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 14 Average Difference: 0.645 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 13 Average Difference: -0.187 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 14 Average Difference: -0.175 +/- 0.507 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.049 0.771 RESID 2 (A): HA 4.231 4.231 4.088 0.143 RESID 2 (A): CA 53.021 53.021 54.938 -1.917 RESID 2 (A): CB 18.906 18.906 18.483 0.423 RESID 2 (A): H 8.496 8.496 8.345 0.151 RESID 3 (E): N 119.340 119.340 116.425 2.915 RESID 3 (E): HA 4.143 4.143 3.971 0.172 RESID 3 (E): CA 56.891 56.891 58.261 -1.369 RESID 3 (E): CB 29.893 29.893 28.784 1.109 RESID 3 (E): H 8.369 8.369 8.556 -0.187 RESID 4 (F): N 121.000 121.000 115.876 5.124 RESID 4 (F): HA 4.558 4.558 4.756 -0.198 RESID 4 (F): CA 57.911 57.911 56.965 0.946 RESID 4 (F): CB 39.269 39.269 39.650 -0.381 RESID 4 (F): H 8.183 8.183 7.513 0.670 RESID 5 (R): N 123.140 123.140 120.434 2.706 RESID 5 (R): HA 4.222 4.222 4.182 0.040 RESID 5 (R): CA 55.941 55.941 54.993 0.948 RESID 5 (R): CB 30.726 30.726 28.161 2.565 RESID 5 (R): H 8.202 8.202 7.569 0.633 RESID 6 (R): N 122.830 122.830 120.527 2.303 RESID 6 (R): HA 4.248 4.248 4.467 -0.219 RESID 6 (R): CA 56.035 56.035 54.862 1.173 RESID 6 (R): CB 30.604 30.604 30.997 -0.393 RESID 6 (R): H 8.114 8.114 7.725 0.389 RESID 7 (D): N 121.190 121.190 120.605 0.585 RESID 7 (D): HA 4.635 4.635 4.546 0.089 RESID 7 (D): CA 54.216 54.216 56.287 -2.071 RESID 7 (D): CB 41.181 41.181 40.568 0.613 RESID 7 (D): H 8.500 8.500 8.561 -0.061 RESID 8 (S): N 116.370 116.370 115.650 0.720 RESID 8 (S): HA 4.377 4.377 4.387 -0.010 RESID 8 (S): CA 58.958 58.958 58.601 0.357 RESID 8 (S): CB 63.528 63.528 63.320 0.208 RESID 8 (S): H 8.436 8.436 8.592 -0.156 RESID 9 (G): N 110.690 110.690 108.735 1.955 RESID 9 (G): CA 45.253 45.253 45.109 0.144 RESID 9 (G): H 8.586 8.586 7.644 0.942 RESID 10 (Y): N 120.180 120.180 118.836 1.344 RESID 10 (Y): HA 4.501 4.501 4.758 -0.257 RESID 10 (Y): CA 58.251 58.251 58.549 -0.298 RESID 10 (Y): CB 38.750 38.750 40.569 -1.819 RESID 10 (Y): H 8.042 8.042 8.136 -0.094 RESID 11 (E): N 122.600 122.600 126.292 -3.692 RESID 11 (E): HA 3.994 3.994 4.686 -0.692 RESID 11 (E): CA 56.472 56.472 56.196 0.276 RESID 11 (E): CB 30.243 30.243 30.691 -0.448 RESID 11 (E): H 8.455 8.455 8.774 -0.319 RESID 12 (V): N 121.210 121.210 125.842 -4.632 RESID 12 (V): HA 3.932 3.932 3.532 0.400 RESID 12 (V): CA 62.726 62.726 64.869 -2.143 RESID 12 (V): CB 32.461 32.461 31.542 0.919 RESID 12 (V): H 8.153 8.153 8.594 -0.441 RESID 13 (H): N 122.230 122.230 117.733 4.497 RESID 13 (H): HA 4.629 4.629 4.243 0.386 RESID 13 (H): CA 55.808 55.808 57.738 -1.930 RESID 13 (H): CB 30.251 30.251 29.455 0.796 RESID 13 (H): H 8.406 8.406 8.432 -0.026 RESID 14 (H): N 121.110 121.110 116.686 4.424 RESID 14 (H): HA 4.593 4.593 4.707 -0.114 RESID 14 (H): CA 56.055 56.055 56.561 -0.506 RESID 14 (H): CB 30.368 30.368 29.935 0.433 RESID 14 (H): H 8.348 8.348 8.056 0.292 RESID 15 (Q): N 122.170 122.170 120.293 1.877 RESID 15 (Q): HA 4.307 4.307 4.102 0.205 RESID 15 (Q): CA 55.729 55.729 57.400 -1.671 RESID 15 (Q): CB 29.224 29.224 28.855 0.369 RESID 15 (Q): H 8.573 8.573 7.887 0.686 N HA C CA CB H RESID 3 (E): 2.915 0.172 ----- -1.369 1.109 -0.187 RESID 4 (F): 5.124 -0.198 ----- 0.946 -0.381 0.670 RESID 5 (R): 2.706 0.040 ----- 0.948 2.565 0.633 RESID 6 (R): 2.303 -0.219 ----- 1.173 -0.393 0.389 RESID 7 (D): 0.585 0.089 ----- -2.071 0.613 -0.061 RESID 8 (S): 0.720 -0.010 ----- 0.357 0.208 -0.156 RESID 9 (G): 1.955 ----- ----- 0.144 ----- 0.942 RESID 10 (Y): 1.344 -0.257 ----- -0.298 -1.819 -0.094 RESID 11 (E): -3.692 -0.692 ----- 0.276 -0.448 -0.319 RESID 12 (V): -4.632 0.400 ----- -2.143 0.919 -0.441 RESID 13 (H): 4.497 0.386 ----- -1.930 0.796 -0.026 RESID 14 (H): 4.424 -0.114 ----- -0.506 0.433 0.292 RESID 15 (Q): 1.877 0.205 ----- -1.671 0.369 0.686 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 14 Average Difference: -1.493 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 15 Average Difference: -0.002 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 14 Average Difference: 0.576 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 13 Average Difference: -0.338 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 14 Average Difference: -0.177 +/- 0.429 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 125.736 -1.916 RESID 2 (A): HA 4.231 4.231 4.087 0.144 RESID 2 (A): CA 53.021 53.021 54.882 -1.861 RESID 2 (A): CB 18.906 18.906 18.854 0.052 RESID 2 (A): H 8.496 8.496 8.603 -0.107 RESID 3 (E): N 119.340 119.340 117.759 1.581 RESID 3 (E): HA 4.143 4.143 3.916 0.227 RESID 3 (E): CA 56.891 56.891 58.031 -1.140 RESID 3 (E): CB 29.893 29.893 28.765 1.128 RESID 3 (E): H 8.369 8.369 8.588 -0.219 RESID 4 (F): N 121.000 121.000 116.356 4.644 RESID 4 (F): HA 4.558 4.558 4.598 -0.040 RESID 4 (F): CA 57.911 57.911 58.111 -0.200 RESID 4 (F): CB 39.269 39.269 39.515 -0.246 RESID 4 (F): H 8.183 8.183 7.357 0.826 RESID 5 (R): N 123.140 123.140 119.223 3.917 RESID 5 (R): HA 4.222 4.222 4.133 0.089 RESID 5 (R): CA 55.941 55.941 55.644 0.297 RESID 5 (R): CB 30.726 30.726 28.847 1.879 RESID 5 (R): H 8.202 8.202 7.551 0.651 RESID 6 (R): N 122.830 122.830 119.159 3.671 RESID 6 (R): HA 4.248 4.248 4.325 -0.077 RESID 6 (R): CA 56.035 56.035 55.370 0.665 RESID 6 (R): CB 30.604 30.604 30.547 0.057 RESID 6 (R): H 8.114 8.114 7.379 0.735 RESID 7 (D): N 121.190 121.190 120.341 0.849 RESID 7 (D): HA 4.635 4.635 4.519 0.116 RESID 7 (D): CA 54.216 54.216 56.039 -1.823 RESID 7 (D): CB 41.181 41.181 40.656 0.525 RESID 7 (D): H 8.500 8.500 8.690 -0.190 RESID 8 (S): N 116.370 116.370 114.166 2.204 RESID 8 (S): HA 4.377 4.377 4.367 0.010 RESID 8 (S): CA 58.958 58.958 58.765 0.193 RESID 8 (S): CB 63.528 63.528 63.642 -0.114 RESID 8 (S): H 8.436 8.436 8.472 -0.036 RESID 9 (G): N 110.690 110.690 109.003 1.687 RESID 9 (G): CA 45.253 45.253 45.493 -0.240 RESID 9 (G): H 8.586 8.586 7.634 0.952 RESID 10 (Y): N 120.180 120.180 119.382 0.798 RESID 10 (Y): HA 4.501 4.501 4.728 -0.227 RESID 10 (Y): CA 58.251 58.251 57.663 0.588 RESID 10 (Y): CB 38.750 38.750 41.026 -2.276 RESID 10 (Y): H 8.042 8.042 8.177 -0.135 RESID 11 (E): N 122.600 122.600 124.702 -2.102 RESID 11 (E): HA 3.994 3.994 4.566 -0.572 RESID 11 (E): CA 56.472 56.472 55.873 0.599 RESID 11 (E): CB 30.243 30.243 31.380 -1.137 RESID 11 (E): H 8.455 8.455 9.006 -0.551 RESID 12 (V): N 121.210 121.210 125.975 -4.765 RESID 12 (V): HA 3.932 3.932 3.507 0.425 RESID 12 (V): CA 62.726 62.726 64.094 -1.369 RESID 12 (V): CB 32.461 32.461 31.436 1.025 RESID 12 (V): H 8.153 8.153 8.459 -0.306 RESID 13 (H): N 122.230 122.230 116.634 5.596 RESID 13 (H): HA 4.629 4.629 4.250 0.379 RESID 13 (H): CA 55.808 55.808 57.547 -1.739 RESID 13 (H): CB 30.251 30.251 29.394 0.857 RESID 13 (H): H 8.406 8.406 8.064 0.342 RESID 14 (H): N 121.110 121.110 115.072 6.038 RESID 14 (H): HA 4.593 4.593 4.909 -0.316 RESID 14 (H): CA 56.055 56.055 56.458 -0.403 RESID 14 (H): CB 30.368 30.368 30.168 0.200 RESID 14 (H): H 8.348 8.348 7.700 0.648 RESID 15 (Q): N 122.170 122.170 118.002 4.168 RESID 15 (Q): HA 4.307 4.307 4.442 -0.135 RESID 15 (Q): CA 55.729 55.729 56.324 -0.595 RESID 15 (Q): CB 29.224 29.224 32.053 -2.829 RESID 15 (Q): H 8.573 8.573 8.308 0.265 N HA C CA CB H RESID 3 (E): 1.581 0.227 ----- -1.140 1.128 -0.219 RESID 4 (F): 4.644 -0.040 ----- -0.200 -0.246 0.826 RESID 5 (R): 3.917 0.089 ----- 0.297 1.879 0.651 RESID 6 (R): 3.671 -0.077 ----- 0.665 0.057 0.735 RESID 7 (D): 0.849 0.116 ----- -1.823 0.525 -0.190 RESID 8 (S): 2.204 0.010 ----- 0.193 -0.114 -0.036 RESID 9 (G): 1.687 ----- ----- -0.240 ----- 0.952 RESID 10 (Y): 0.798 -0.227 ----- 0.588 -2.276 -0.135 RESID 11 (E): -2.102 -0.572 ----- 0.599 -1.137 -0.551 RESID 12 (V): -4.765 0.425 ----- -1.369 1.025 -0.306 RESID 13 (H): 5.596 0.379 ----- -1.739 0.857 0.342 RESID 14 (H): 6.038 -0.316 ----- -0.403 0.200 0.648 RESID 15 (Q): 4.168 -0.135 ----- -0.595 -2.829 0.265 DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 14 Average Difference: -1.884 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 15 Average Difference: -0.007 +/- 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: 1.031 ppm Count: 14 Average Difference: 0.502 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 13 Average Difference: 0.068 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 14 Average Difference: -0.205 +/- 0.487 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.755 0.065 RESID 2 (A): HA 4.231 4.231 4.043 0.188 RESID 2 (A): CA 53.021 53.021 55.030 -2.009 RESID 2 (A): CB 18.906 18.906 18.843 0.063 RESID 2 (A): H 8.496 8.496 8.583 -0.087 RESID 3 (E): N 119.340 119.340 117.434 1.906 RESID 3 (E): HA 4.143 4.143 3.956 0.187 RESID 3 (E): CA 56.891 56.891 58.240 -1.349 RESID 3 (E): CB 29.893 29.893 28.809 1.084 RESID 3 (E): H 8.369 8.369 8.556 -0.187 RESID 4 (F): N 121.000 121.000 116.201 4.799 RESID 4 (F): HA 4.558 4.558 4.686 -0.128 RESID 4 (F): CA 57.911 57.911 56.955 0.956 RESID 4 (F): CB 39.269 39.269 39.489 -0.220 RESID 4 (F): H 8.183 8.183 7.467 0.716 RESID 5 (R): N 123.140 123.140 119.457 3.683 RESID 5 (R): HA 4.222 4.222 4.174 0.048 RESID 5 (R): CA 55.941 55.941 54.982 0.959 RESID 5 (R): CB 30.726 30.726 27.874 2.852 RESID 5 (R): H 8.202 8.202 7.711 0.491 RESID 6 (R): N 122.830 122.830 120.456 2.374 RESID 6 (R): HA 4.248 4.248 4.451 -0.203 RESID 6 (R): CA 56.035 56.035 54.815 1.220 RESID 6 (R): CB 30.604 30.604 30.614 -0.011 RESID 6 (R): H 8.114 8.114 7.607 0.507 RESID 7 (D): N 121.190 121.190 120.964 0.226 RESID 7 (D): HA 4.635 4.635 4.667 -0.032 RESID 7 (D): CA 54.216 54.216 56.225 -2.009 RESID 7 (D): CB 41.181 41.181 41.048 0.133 RESID 7 (D): H 8.500 8.500 8.476 0.024 RESID 8 (S): N 116.370 116.370 115.538 0.832 RESID 8 (S): HA 4.377 4.377 4.480 -0.103 RESID 8 (S): CA 58.958 58.958 58.422 0.535 RESID 8 (S): CB 63.528 63.528 63.414 0.114 RESID 8 (S): H 8.436 8.436 8.551 -0.115 RESID 9 (G): N 110.690 110.690 109.301 1.389 RESID 9 (G): CA 45.253 45.253 45.195 0.058 RESID 9 (G): H 8.586 8.586 8.001 0.585 RESID 10 (Y): N 120.180 120.180 119.111 1.069 RESID 10 (Y): HA 4.501 4.501 4.882 -0.381 RESID 10 (Y): CA 58.251 58.251 57.983 0.268 RESID 10 (Y): CB 38.750 38.750 41.587 -2.837 RESID 10 (Y): H 8.042 8.042 8.148 -0.106 RESID 11 (E): N 122.600 122.600 124.862 -2.262 RESID 11 (E): HA 3.994 3.994 4.613 -0.619 RESID 11 (E): CA 56.472 56.472 55.371 1.101 RESID 11 (E): CB 30.243 30.243 30.892 -0.649 RESID 11 (E): H 8.455 8.455 9.252 -0.797 RESID 12 (V): N 121.210 121.210 125.673 -4.463 RESID 12 (V): HA 3.932 3.932 3.523 0.409 RESID 12 (V): CA 62.726 62.726 66.073 -3.347 RESID 12 (V): CB 32.461 32.461 31.266 1.195 RESID 12 (V): H 8.153 8.153 8.735 -0.582 RESID 13 (H): N 122.230 122.230 116.612 5.618 RESID 13 (H): HA 4.629 4.629 4.356 0.274 RESID 13 (H): CA 55.808 55.808 58.331 -2.523 RESID 13 (H): CB 30.251 30.251 29.221 1.030 RESID 13 (H): H 8.406 8.406 8.873 -0.467 RESID 14 (H): N 121.110 121.110 112.217 8.893 RESID 14 (H): HA 4.593 4.593 4.850 -0.257 RESID 14 (H): CA 56.055 56.055 55.974 0.081 RESID 14 (H): CB 30.368 30.368 30.021 0.347 RESID 14 (H): H 8.348 8.348 7.782 0.566 RESID 15 (Q): N 122.170 122.170 119.647 2.523 RESID 15 (Q): HA 4.307 4.307 4.295 0.012 RESID 15 (Q): CA 55.729 55.729 58.063 -2.334 RESID 15 (Q): CB 29.224 29.224 30.309 -1.085 RESID 15 (Q): H 8.573 8.573 8.015 0.558 N HA C CA CB H RESID 3 (E): 1.906 0.187 ----- -1.349 1.084 -0.187 RESID 4 (F): 4.799 -0.128 ----- 0.956 -0.220 0.716 RESID 5 (R): 3.683 0.048 ----- 0.959 2.852 0.491 RESID 6 (R): 2.374 -0.203 ----- 1.220 -0.011 0.507 RESID 7 (D): 0.226 -0.032 ----- -2.009 0.133 0.024 RESID 8 (S): 0.832 -0.103 ----- 0.535 0.114 -0.115 RESID 9 (G): 1.389 ----- ----- 0.058 ----- 0.585 RESID 10 (Y): 1.069 -0.381 ----- 0.268 -2.837 -0.106 RESID 11 (E): -2.262 -0.619 ----- 1.101 -0.649 -0.797 RESID 12 (V): -4.463 0.409 ----- -3.347 1.195 -0.582 RESID 13 (H): 5.618 0.274 ----- -2.523 1.030 -0.467 RESID 14 (H): 8.893 -0.257 ----- 0.081 0.347 0.566 RESID 15 (Q): 2.523 0.012 ----- -2.334 -1.085 0.558 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 14 Average Difference: -1.904 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 15 Average Difference: 0.027 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.643 ppm Count: 14 Average Difference: 0.599 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 13 Average Difference: -0.155 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 14 Average Difference: -0.079 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 124.011 -0.191 RESID 2 (A): HA 4.231 4.231 3.989 0.242 RESID 2 (A): CA 53.021 53.021 55.077 -2.056 RESID 2 (A): CB 18.906 18.906 17.874 1.032 RESID 2 (A): H 8.496 8.496 8.320 0.176 RESID 3 (E): N 119.340 119.340 116.701 2.639 RESID 3 (E): HA 4.143 4.143 3.942 0.201 RESID 3 (E): CA 56.891 56.891 58.329 -1.438 RESID 3 (E): CB 29.893 29.893 28.934 0.959 RESID 3 (E): H 8.369 8.369 8.552 -0.183 RESID 4 (F): N 121.000 121.000 116.158 4.842 RESID 4 (F): HA 4.558 4.558 4.714 -0.156 RESID 4 (F): CA 57.911 57.911 57.895 0.016 RESID 4 (F): CB 39.269 39.269 39.642 -0.373 RESID 4 (F): H 8.183 8.183 7.986 0.197 RESID 5 (R): N 123.140 123.140 120.113 3.027 RESID 5 (R): HA 4.222 4.222 4.159 0.063 RESID 5 (R): CA 55.941 55.941 55.462 0.479 RESID 5 (R): CB 30.726 30.726 28.259 2.467 RESID 5 (R): H 8.202 8.202 7.527 0.675 RESID 6 (R): N 122.830 122.830 119.786 3.044 RESID 6 (R): HA 4.248 4.248 4.443 -0.195 RESID 6 (R): CA 56.035 56.035 54.823 1.212 RESID 6 (R): CB 30.604 30.604 30.562 0.042 RESID 6 (R): H 8.114 8.114 7.384 0.730 RESID 7 (D): N 121.190 121.190 121.337 -0.147 RESID 7 (D): HA 4.635 4.635 4.551 0.084 RESID 7 (D): CA 54.216 54.216 56.149 -1.933 RESID 7 (D): CB 41.181 41.181 40.664 0.517 RESID 7 (D): H 8.500 8.500 8.687 -0.187 RESID 8 (S): N 116.370 116.370 114.002 2.368 RESID 8 (S): HA 4.377 4.377 4.274 0.103 RESID 8 (S): CA 58.958 58.958 59.222 -0.265 RESID 8 (S): CB 63.528 63.528 63.521 0.007 RESID 8 (S): H 8.436 8.436 8.547 -0.111 RESID 9 (G): N 110.690 110.690 107.940 2.750 RESID 9 (G): CA 45.253 45.253 45.234 0.019 RESID 9 (G): H 8.586 8.586 7.963 0.623 RESID 10 (Y): N 120.180 120.180 118.748 1.432 RESID 10 (Y): HA 4.501 4.501 4.939 -0.438 RESID 10 (Y): CA 58.251 58.251 57.505 0.746 RESID 10 (Y): CB 38.750 38.750 41.300 -2.550 RESID 10 (Y): H 8.042 8.042 8.551 -0.509 RESID 11 (E): N 122.600 122.600 125.868 -3.268 RESID 11 (E): HA 3.994 3.994 4.731 -0.737 RESID 11 (E): CA 56.472 56.472 56.248 0.224 RESID 11 (E): CB 30.243 30.243 30.332 -0.089 RESID 11 (E): H 8.455 8.455 9.241 -0.786 RESID 12 (V): N 121.210 121.210 126.670 -5.460 RESID 12 (V): HA 3.932 3.932 3.441 0.491 RESID 12 (V): CA 62.726 62.726 65.182 -2.456 RESID 12 (V): CB 32.461 32.461 31.572 0.889 RESID 12 (V): H 8.153 8.153 8.680 -0.527 RESID 13 (H): N 122.230 122.230 117.916 4.314 RESID 13 (H): HA 4.629 4.629 4.504 0.125 RESID 13 (H): CA 55.808 55.808 57.802 -1.994 RESID 13 (H): CB 30.251 30.251 29.293 0.958 RESID 13 (H): H 8.406 8.406 8.484 -0.078 RESID 14 (H): N 121.110 121.110 117.447 3.663 RESID 14 (H): HA 4.593 4.593 4.510 0.083 RESID 14 (H): CA 56.055 56.055 57.859 -1.804 RESID 14 (H): CB 30.368 30.368 30.293 0.075 RESID 14 (H): H 8.348 8.348 7.925 0.423 RESID 15 (Q): N 122.170 122.170 118.247 3.923 RESID 15 (Q): HA 4.307 4.307 4.279 0.028 RESID 15 (Q): CA 55.729 55.729 57.053 -1.324 RESID 15 (Q): CB 29.224 29.224 29.897 -0.673 RESID 15 (Q): H 8.573 8.573 7.868 0.705 N HA C CA CB H RESID 3 (E): 2.639 0.201 ----- -1.438 0.959 -0.183 RESID 4 (F): 4.842 -0.156 ----- 0.016 -0.373 0.197 RESID 5 (R): 3.027 0.063 ----- 0.479 2.467 0.675 RESID 6 (R): 3.044 -0.195 ----- 1.212 0.042 0.730 RESID 7 (D): -0.147 0.084 ----- -1.933 0.517 -0.187 RESID 8 (S): 2.368 0.103 ----- -0.265 0.007 -0.111 RESID 9 (G): 2.750 ----- ----- 0.019 ----- 0.623 RESID 10 (Y): 1.432 -0.438 ----- 0.746 -2.550 -0.509 RESID 11 (E): -3.268 -0.737 ----- 0.224 -0.089 -0.786 RESID 12 (V): -5.460 0.491 ----- -2.456 0.889 -0.527 RESID 13 (H): 4.314 0.125 ----- -1.994 0.958 -0.078 RESID 14 (H): 3.663 0.083 ----- -1.804 0.075 0.423 RESID 15 (Q): 3.923 0.028 ----- -1.324 -0.673 0.705 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 14 Average Difference: -1.638 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 15 Average Difference: -0.003 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 14 Average Difference: 0.755 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 13 Average Difference: -0.251 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 14 Average Difference: -0.082 +/- 0.501 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 126.014 -2.194 RESID 2 (A): HA 4.231 4.231 4.063 0.168 RESID 2 (A): CA 53.021 53.021 54.797 -1.776 RESID 2 (A): CB 18.906 18.906 19.028 -0.122 RESID 2 (A): H 8.496 8.496 8.578 -0.082 RESID 3 (E): N 119.340 119.340 116.913 2.427 RESID 3 (E): HA 4.143 4.143 3.999 0.144 RESID 3 (E): CA 56.891 56.891 58.071 -1.180 RESID 3 (E): CB 29.893 29.893 29.110 0.783 RESID 3 (E): H 8.369 8.369 8.123 0.246 RESID 4 (F): N 121.000 121.000 115.970 5.030 RESID 4 (F): HA 4.558 4.558 4.663 -0.105 RESID 4 (F): CA 57.911 57.911 57.351 0.560 RESID 4 (F): CB 39.269 39.269 39.586 -0.316 RESID 4 (F): H 8.183 8.183 7.097 1.086 RESID 5 (R): N 123.140 123.140 120.402 2.738 RESID 5 (R): HA 4.222 4.222 4.243 -0.021 RESID 5 (R): CA 55.941 55.941 55.201 0.740 RESID 5 (R): CB 30.726 30.726 27.887 2.839 RESID 5 (R): H 8.202 8.202 7.733 0.469 RESID 6 (R): N 122.830 122.830 120.073 2.757 RESID 6 (R): HA 4.248 4.248 4.511 -0.263 RESID 6 (R): CA 56.035 56.035 54.675 1.360 RESID 6 (R): CB 30.604 30.604 30.741 -0.137 RESID 6 (R): H 8.114 8.114 7.780 0.334 RESID 7 (D): N 121.190 121.190 121.568 -0.378 RESID 7 (D): HA 4.635 4.635 4.627 0.008 RESID 7 (D): CA 54.216 54.216 56.080 -1.863 RESID 7 (D): CB 41.181 41.181 40.380 0.801 RESID 7 (D): H 8.500 8.500 8.702 -0.202 RESID 8 (S): N 116.370 116.370 114.305 2.065 RESID 8 (S): HA 4.377 4.377 4.298 0.079 RESID 8 (S): CA 58.958 58.958 58.998 -0.040 RESID 8 (S): CB 63.528 63.528 63.462 0.066 RESID 8 (S): H 8.436 8.436 8.527 -0.091 RESID 9 (G): N 110.690 110.690 108.188 2.502 RESID 9 (G): CA 45.253 45.253 45.276 -0.023 RESID 9 (G): H 8.586 8.586 7.741 0.845 RESID 10 (Y): N 120.180 120.180 119.016 1.164 RESID 10 (Y): HA 4.501 4.501 4.849 -0.348 RESID 10 (Y): CA 58.251 58.251 57.492 0.759 RESID 10 (Y): CB 38.750 38.750 41.174 -2.424 RESID 10 (Y): H 8.042 8.042 7.936 0.106 RESID 11 (E): N 122.600 122.600 126.415 -3.815 RESID 11 (E): HA 3.994 3.994 4.793 -0.799 RESID 11 (E): CA 56.472 56.472 55.692 0.780 RESID 11 (E): CB 30.243 30.243 30.769 -0.526 RESID 11 (E): H 8.455 8.455 9.159 -0.704 RESID 12 (V): N 121.210 121.210 127.250 -6.040 RESID 12 (V): HA 3.932 3.932 3.530 0.402 RESID 12 (V): CA 62.726 62.726 64.530 -1.804 RESID 12 (V): CB 32.461 32.461 30.800 1.661 RESID 12 (V): H 8.153 8.153 8.700 -0.547 RESID 13 (H): N 122.230 122.230 118.747 3.483 RESID 13 (H): HA 4.629 4.629 4.352 0.277 RESID 13 (H): CA 55.808 55.808 58.308 -2.500 RESID 13 (H): CB 30.251 30.251 29.198 1.053 RESID 13 (H): H 8.406 8.406 8.637 -0.231 RESID 14 (H): N 121.110 121.110 117.458 3.652 RESID 14 (H): HA 4.593 4.593 4.430 0.163 RESID 14 (H): CA 56.055 56.055 57.804 -1.749 RESID 14 (H): CB 30.368 30.368 30.415 -0.047 RESID 14 (H): H 8.348 8.348 8.064 0.284 RESID 15 (Q): N 122.170 122.170 119.812 2.358 RESID 15 (Q): HA 4.307 4.307 4.124 0.183 RESID 15 (Q): CA 55.729 55.729 57.434 -1.705 RESID 15 (Q): CB 29.224 29.224 29.734 -0.510 RESID 15 (Q): H 8.573 8.573 8.143 0.430 N HA C CA CB H RESID 3 (E): 2.427 0.144 ----- -1.180 0.783 0.246 RESID 4 (F): 5.030 -0.105 ----- 0.560 -0.316 1.086 RESID 5 (R): 2.738 -0.021 ----- 0.740 2.839 0.469 RESID 6 (R): 2.757 -0.263 ----- 1.360 -0.137 0.334 RESID 7 (D): -0.378 0.008 ----- -1.863 0.801 -0.202 RESID 8 (S): 2.065 0.079 ----- -0.040 0.066 -0.091 RESID 9 (G): 2.502 ----- ----- -0.023 ----- 0.845 RESID 10 (Y): 1.164 -0.348 ----- 0.759 -2.424 0.106 RESID 11 (E): -3.815 -0.799 ----- 0.780 -0.526 -0.704 RESID 12 (V): -6.040 0.402 ----- -1.804 1.661 -0.547 RESID 13 (H): 3.483 0.277 ----- -2.500 1.053 -0.231 RESID 14 (H): 3.652 0.163 ----- -1.749 -0.047 0.284 RESID 15 (Q): 2.358 0.183 ----- -1.705 -0.510 0.430 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 14 Average Difference: -1.125 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 15 Average Difference: -0.002 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 14 Average Difference: 0.603 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 13 Average Difference: -0.240 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 14 Average Difference: -0.139 +/- 0.496 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 124.005 -0.185 RESID 2 (A): HA 4.231 4.231 4.040 0.191 RESID 2 (A): CA 53.021 53.021 55.188 -2.167 RESID 2 (A): CB 18.906 18.906 18.953 -0.047 RESID 2 (A): H 8.496 8.496 8.572 -0.076 RESID 3 (E): N 119.340 119.340 117.432 1.908 RESID 3 (E): HA 4.143 4.143 3.983 0.160 RESID 3 (E): CA 56.891 56.891 58.041 -1.150 RESID 3 (E): CB 29.893 29.893 28.904 0.989 RESID 3 (E): H 8.369 8.369 8.487 -0.118 RESID 4 (F): N 121.000 121.000 115.587 5.413 RESID 4 (F): HA 4.558 4.558 4.760 -0.202 RESID 4 (F): CA 57.911 57.911 57.011 0.900 RESID 4 (F): CB 39.269 39.269 39.975 -0.706 RESID 4 (F): H 8.183 8.183 7.451 0.732 RESID 5 (R): N 123.140 123.140 120.696 2.444 RESID 5 (R): HA 4.222 4.222 4.239 -0.017 RESID 5 (R): CA 55.941 55.941 54.772 1.169 RESID 5 (R): CB 30.726 30.726 27.709 3.017 RESID 5 (R): H 8.202 8.202 7.710 0.492 RESID 6 (R): N 122.830 122.830 119.957 2.873 RESID 6 (R): HA 4.248 4.248 4.489 -0.241 RESID 6 (R): CA 56.035 56.035 54.910 1.125 RESID 6 (R): CB 30.604 30.604 30.662 -0.058 RESID 6 (R): H 8.114 8.114 7.683 0.431 RESID 7 (D): N 121.190 121.190 120.688 0.502 RESID 7 (D): HA 4.635 4.635 4.629 0.006 RESID 7 (D): CA 54.216 54.216 56.163 -1.948 RESID 7 (D): CB 41.181 41.181 40.950 0.231 RESID 7 (D): H 8.500 8.500 8.686 -0.186 RESID 8 (S): N 116.370 116.370 116.370 0.000 RESID 8 (S): HA 4.377 4.377 4.469 -0.092 RESID 8 (S): CA 58.958 58.958 58.558 0.400 RESID 8 (S): CB 63.528 63.528 62.309 1.220 RESID 8 (S): H 8.436 8.436 8.693 -0.257 RESID 9 (G): N 110.690 110.690 108.529 2.161 RESID 9 (G): CA 45.253 45.253 45.315 -0.062 RESID 9 (G): H 8.586 8.586 7.841 0.745 RESID 10 (Y): N 120.180 120.180 118.855 1.325 RESID 10 (Y): HA 4.501 4.501 4.750 -0.249 RESID 10 (Y): CA 58.251 58.251 58.230 0.021 RESID 10 (Y): CB 38.750 38.750 41.014 -2.264 RESID 10 (Y): H 8.042 8.042 8.132 -0.090 RESID 11 (E): N 122.600 122.600 124.504 -1.904 RESID 11 (E): HA 3.994 3.994 4.789 -0.795 RESID 11 (E): CA 56.472 56.472 56.355 0.117 RESID 11 (E): CB 30.243 30.243 31.399 -1.156 RESID 11 (E): H 8.455 8.455 8.927 -0.472 RESID 12 (V): N 121.210 121.210 126.380 -5.170 RESID 12 (V): HA 3.932 3.932 3.584 0.348 RESID 12 (V): CA 62.726 62.726 64.474 -1.748 RESID 12 (V): CB 32.461 32.461 31.430 1.031 RESID 12 (V): H 8.153 8.153 8.578 -0.425 RESID 13 (H): N 122.230 122.230 119.225 3.005 RESID 13 (H): HA 4.629 4.629 4.217 0.412 RESID 13 (H): CA 55.808 55.808 58.396 -2.588 RESID 13 (H): CB 30.251 30.251 29.478 0.773 RESID 13 (H): H 8.406 8.406 8.577 -0.171 RESID 14 (H): N 121.110 121.110 117.000 4.110 RESID 14 (H): HA 4.593 4.593 4.574 0.019 RESID 14 (H): CA 56.055 56.055 56.791 -0.736 RESID 14 (H): CB 30.368 30.368 30.307 0.061 RESID 14 (H): H 8.348 8.348 7.814 0.534 RESID 15 (Q): N 122.170 122.170 119.772 2.398 RESID 15 (Q): HA 4.307 4.307 4.067 0.240 RESID 15 (Q): CA 55.729 55.729 57.634 -1.905 RESID 15 (Q): CB 29.224 29.224 29.052 0.172 RESID 15 (Q): H 8.573 8.573 8.019 0.554 N HA C CA CB H RESID 3 (E): 1.908 0.160 ----- -1.150 0.989 -0.118 RESID 4 (F): 5.413 -0.202 ----- 0.900 -0.706 0.732 RESID 5 (R): 2.444 -0.017 ----- 1.169 3.017 0.492 RESID 6 (R): 2.873 -0.241 ----- 1.125 -0.058 0.431 RESID 7 (D): 0.502 0.006 ----- -1.948 0.231 -0.186 RESID 8 (S): 0.000 -0.092 ----- 0.400 1.220 -0.257 RESID 9 (G): 2.161 ----- ----- -0.062 ----- 0.745 RESID 10 (Y): 1.325 -0.249 ----- 0.021 -2.264 -0.090 RESID 11 (E): -1.904 -0.795 ----- 0.117 -1.156 -0.472 RESID 12 (V): -5.170 0.348 ----- -1.748 1.031 -0.425 RESID 13 (H): 3.005 0.412 ----- -2.588 0.773 -0.171 RESID 14 (H): 4.110 0.019 ----- -0.736 0.061 0.534 RESID 15 (Q): 2.398 0.240 ----- -1.905 0.172 0.554 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 14 Average Difference: -1.349 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 15 Average Difference: 0.003 +/- 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: 1.398 ppm Count: 14 Average Difference: 0.612 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 13 Average Difference: -0.251 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 14 Average Difference: -0.121 +/- 0.436 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 125.748 -1.928 RESID 2 (A): HA 4.231 4.231 4.166 0.065 RESID 2 (A): CA 53.021 53.021 53.721 -0.700 RESID 2 (A): CB 18.906 18.906 19.439 -0.533 RESID 2 (A): H 8.496 8.496 8.521 -0.025 RESID 3 (E): N 119.340 119.340 115.833 3.507 RESID 3 (E): HA 4.143 4.143 4.440 -0.297 RESID 3 (E): CA 56.891 56.891 57.715 -0.824 RESID 3 (E): CB 29.893 29.893 31.371 -1.478 RESID 3 (E): H 8.369 8.369 8.610 -0.241 RESID 4 (F): N 121.000 121.000 120.382 0.618 RESID 4 (F): HA 4.558 4.558 4.658 -0.100 RESID 4 (F): CA 57.911 57.911 60.083 -2.172 RESID 4 (F): CB 39.269 39.269 39.923 -0.654 RESID 4 (F): H 8.183 8.183 8.338 -0.155 RESID 5 (R): N 123.140 123.140 121.156 1.984 RESID 5 (R): HA 4.222 4.222 4.246 -0.024 RESID 5 (R): CA 55.941 55.941 55.363 0.578 RESID 5 (R): CB 30.726 30.726 27.820 2.906 RESID 5 (R): H 8.202 8.202 8.165 0.037 RESID 6 (R): N 122.830 122.830 121.354 1.476 RESID 6 (R): HA 4.248 4.248 4.503 -0.255 RESID 6 (R): CA 56.035 56.035 53.925 2.110 RESID 6 (R): CB 30.604 30.604 31.465 -0.861 RESID 6 (R): H 8.114 8.114 7.988 0.126 RESID 7 (D): N 121.190 121.190 123.226 -2.036 RESID 7 (D): HA 4.635 4.635 4.519 0.116 RESID 7 (D): CA 54.216 54.216 56.615 -2.399 RESID 7 (D): CB 41.181 41.181 40.413 0.768 RESID 7 (D): H 8.500 8.500 8.771 -0.271 RESID 8 (S): N 116.370 116.370 115.766 0.604 RESID 8 (S): HA 4.377 4.377 4.382 -0.005 RESID 8 (S): CA 58.958 58.958 58.166 0.792 RESID 8 (S): CB 63.528 63.528 63.285 0.242 RESID 8 (S): H 8.436 8.436 8.287 0.149 RESID 9 (G): N 110.690 110.690 109.759 0.931 RESID 9 (G): CA 45.253 45.253 45.210 0.043 RESID 9 (G): H 8.586 8.586 7.455 1.131 RESID 10 (Y): N 120.180 120.180 117.783 2.397 RESID 10 (Y): HA 4.501 4.501 4.616 -0.115 RESID 10 (Y): CA 58.251 58.251 57.130 1.121 RESID 10 (Y): CB 38.750 38.750 40.649 -1.899 RESID 10 (Y): H 8.042 8.042 8.052 -0.010 RESID 11 (E): N 122.600 122.600 124.724 -2.124 RESID 11 (E): HA 3.994 3.994 4.543 -0.549 RESID 11 (E): CA 56.472 56.472 55.580 0.892 RESID 11 (E): CB 30.243 30.243 30.853 -0.610 RESID 11 (E): H 8.455 8.455 8.933 -0.478 RESID 12 (V): N 121.210 121.210 126.853 -5.643 RESID 12 (V): HA 3.932 3.932 3.361 0.571 RESID 12 (V): CA 62.726 62.726 64.628 -1.902 RESID 12 (V): CB 32.461 32.461 30.942 1.519 RESID 12 (V): H 8.153 8.153 8.396 -0.243 RESID 13 (H): N 122.230 122.230 116.746 5.484 RESID 13 (H): HA 4.629 4.629 4.671 -0.042 RESID 13 (H): CA 55.808 55.808 57.968 -2.160 RESID 13 (H): CB 30.251 30.251 28.779 1.472 RESID 13 (H): H 8.406 8.406 7.890 0.516 RESID 14 (H): N 121.110 121.110 117.071 4.039 RESID 14 (H): HA 4.593 4.593 4.674 -0.081 RESID 14 (H): CA 56.055 56.055 57.738 -1.683 RESID 14 (H): CB 30.368 30.368 30.502 -0.134 RESID 14 (H): H 8.348 8.348 7.759 0.589 RESID 15 (Q): N 122.170 122.170 118.326 3.844 RESID 15 (Q): HA 4.307 4.307 4.380 -0.073 RESID 15 (Q): CA 55.729 55.729 56.647 -0.918 RESID 15 (Q): CB 29.224 29.224 30.081 -0.857 RESID 15 (Q): H 8.573 8.573 8.010 0.563 N HA C CA CB H RESID 3 (E): 3.507 -0.297 ----- -0.824 -1.478 -0.241 RESID 4 (F): 0.618 -0.100 ----- -2.172 -0.654 -0.155 RESID 5 (R): 1.984 -0.024 ----- 0.578 2.906 0.037 RESID 6 (R): 1.476 -0.255 ----- 2.110 -0.861 0.126 RESID 7 (D): -2.036 0.116 ----- -2.399 0.768 -0.271 RESID 8 (S): 0.604 -0.005 ----- 0.792 0.242 0.149 RESID 9 (G): 0.931 ----- ----- 0.043 ----- 1.131 RESID 10 (Y): 2.397 -0.115 ----- 1.121 -1.899 -0.010 RESID 11 (E): -2.124 -0.549 ----- 0.892 -0.610 -0.478 RESID 12 (V): -5.643 0.571 ----- -1.902 1.519 -0.243 RESID 13 (H): 5.484 -0.042 ----- -2.160 1.472 0.516 RESID 14 (H): 4.039 -0.081 ----- -1.683 -0.134 0.589 RESID 15 (Q): 3.844 -0.073 ----- -0.918 -0.857 0.563 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 14 Average Difference: -0.940 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 15 Average Difference: 0.033 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 14 Average Difference: 0.516 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 13 Average Difference: 0.009 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 14 Average Difference: -0.121 +/- 0.438 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 121.760 2.060 RESID 2 (A): HA 4.231 4.231 4.409 -0.178 RESID 2 (A): CA 53.021 53.021 52.125 0.896 RESID 2 (A): CB 18.906 18.906 20.386 -1.480 RESID 2 (A): H 8.496 8.496 8.293 0.203 RESID 3 (E): N 119.340 119.340 119.517 -0.177 RESID 3 (E): HA 4.143 4.143 4.071 0.072 RESID 3 (E): CA 56.891 56.891 58.806 -1.915 RESID 3 (E): CB 29.893 29.893 29.352 0.541 RESID 3 (E): H 8.369 8.369 8.914 -0.545 RESID 4 (F): N 121.000 121.000 112.391 8.609 RESID 4 (F): HA 4.558 4.558 4.787 -0.229 RESID 4 (F): CA 57.911 57.911 56.266 1.645 RESID 4 (F): CB 39.269 39.269 39.936 -0.667 RESID 4 (F): H 8.183 8.183 7.552 0.631 RESID 5 (R): N 123.140 123.140 121.880 1.260 RESID 5 (R): HA 4.222 4.222 3.846 0.376 RESID 5 (R): CA 55.941 55.941 54.980 0.961 RESID 5 (R): CB 30.726 30.726 27.576 3.150 RESID 5 (R): H 8.202 8.202 7.027 1.175 RESID 6 (R): N 122.830 122.830 119.738 3.092 RESID 6 (R): HA 4.248 4.248 4.515 -0.267 RESID 6 (R): CA 56.035 56.035 54.394 1.641 RESID 6 (R): CB 30.604 30.604 31.448 -0.844 RESID 6 (R): H 8.114 8.114 7.532 0.582 RESID 7 (D): N 121.190 121.190 121.309 -0.119 RESID 7 (D): HA 4.635 4.635 4.685 -0.050 RESID 7 (D): CA 54.216 54.216 55.444 -1.228 RESID 7 (D): CB 41.181 41.181 41.360 -0.179 RESID 7 (D): H 8.500 8.500 8.683 -0.183 RESID 8 (S): N 116.370 116.370 114.539 1.831 RESID 8 (S): HA 4.377 4.377 4.382 -0.005 RESID 8 (S): CA 58.958 58.958 58.338 0.620 RESID 8 (S): CB 63.528 63.528 63.192 0.336 RESID 8 (S): H 8.436 8.436 8.333 0.103 RESID 9 (G): N 110.690 110.690 110.287 0.403 RESID 9 (G): CA 45.253 45.253 45.460 -0.207 RESID 9 (G): H 8.586 8.586 7.884 0.702 RESID 10 (Y): N 120.180 120.180 118.573 1.607 RESID 10 (Y): HA 4.501 4.501 4.582 -0.081 RESID 10 (Y): CA 58.251 58.251 57.162 1.089 RESID 10 (Y): CB 38.750 38.750 40.962 -2.212 RESID 10 (Y): H 8.042 8.042 8.167 -0.125 RESID 11 (E): N 122.600 122.600 126.581 -3.981 RESID 11 (E): HA 3.994 3.994 4.865 -0.871 RESID 11 (E): CA 56.472 56.472 55.734 0.738 RESID 11 (E): CB 30.243 30.243 30.690 -0.447 RESID 11 (E): H 8.455 8.455 9.095 -0.640 RESID 12 (V): N 121.210 121.210 124.843 -3.633 RESID 12 (V): HA 3.932 3.932 3.565 0.367 RESID 12 (V): CA 62.726 62.726 65.716 -2.990 RESID 12 (V): CB 32.461 32.461 31.734 0.727 RESID 12 (V): H 8.153 8.153 8.542 -0.389 RESID 13 (H): N 122.230 122.230 118.365 3.865 RESID 13 (H): HA 4.629 4.629 4.380 0.249 RESID 13 (H): CA 55.808 55.808 58.935 -3.127 RESID 13 (H): CB 30.251 30.251 29.587 0.664 RESID 13 (H): H 8.406 8.406 8.654 -0.248 RESID 14 (H): N 121.110 121.110 117.418 3.692 RESID 14 (H): HA 4.593 4.593 4.461 0.132 RESID 14 (H): CA 56.055 56.055 57.958 -1.903 RESID 14 (H): CB 30.368 30.368 30.056 0.312 RESID 14 (H): H 8.348 8.348 7.781 0.567 RESID 15 (Q): N 122.170 122.170 117.796 4.374 RESID 15 (Q): HA 4.307 4.307 4.394 -0.087 RESID 15 (Q): CA 55.729 55.729 57.268 -1.539 RESID 15 (Q): CB 29.224 29.224 30.178 -0.954 RESID 15 (Q): H 8.573 8.573 7.833 0.740 N HA C CA CB H RESID 3 (E): -0.177 0.072 ----- -1.915 0.541 -0.545 RESID 4 (F): 8.609 -0.229 ----- 1.645 -0.667 0.631 RESID 5 (R): 1.260 0.376 ----- 0.961 3.150 1.175 RESID 6 (R): 3.092 -0.267 ----- 1.641 -0.844 0.582 RESID 7 (D): -0.119 -0.050 ----- -1.228 -0.179 -0.183 RESID 8 (S): 1.831 -0.005 ----- 0.620 0.336 0.103 RESID 9 (G): 0.403 ----- ----- -0.207 ----- 0.702 RESID 10 (Y): 1.607 -0.081 ----- 1.089 -2.212 -0.125 RESID 11 (E): -3.981 -0.871 ----- 0.738 -0.447 -0.640 RESID 12 (V): -3.633 0.367 ----- -2.990 0.727 -0.389 RESID 13 (H): 3.865 0.249 ----- -3.127 0.664 -0.248 RESID 14 (H): 3.692 0.132 ----- -1.903 0.312 0.567 RESID 15 (Q): 4.374 -0.087 ----- -1.539 -0.954 0.740 DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 14 Average Difference: -1.635 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 15 Average Difference: 0.018 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 14 Average Difference: 0.380 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 13 Average Difference: 0.081 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 14 Average Difference: -0.184 +/- 0.557 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 126.423 -2.603 RESID 2 (A): HA 4.231 4.231 4.065 0.166 RESID 2 (A): CA 53.021 53.021 54.884 -1.863 RESID 2 (A): CB 18.906 18.906 19.125 -0.220 RESID 2 (A): H 8.496 8.496 8.719 -0.223 RESID 3 (E): N 119.340 119.340 117.667 1.673 RESID 3 (E): HA 4.143 4.143 3.958 0.185 RESID 3 (E): CA 56.891 56.891 58.516 -1.625 RESID 3 (E): CB 29.893 29.893 29.682 0.211 RESID 3 (E): H 8.369 8.369 8.270 0.099 RESID 4 (F): N 121.000 121.000 114.821 6.179 RESID 4 (F): HA 4.558 4.558 4.504 0.054 RESID 4 (F): CA 57.911 57.911 59.139 -1.228 RESID 4 (F): CB 39.269 39.269 39.633 -0.364 RESID 4 (F): H 8.183 8.183 7.678 0.505 RESID 5 (R): N 123.140 123.140 120.442 2.698 RESID 5 (R): HA 4.222 4.222 4.216 0.006 RESID 5 (R): CA 55.941 55.941 55.210 0.731 RESID 5 (R): CB 30.726 30.726 27.955 2.771 RESID 5 (R): H 8.202 8.202 7.857 0.345 RESID 6 (R): N 122.830 122.830 120.280 2.550 RESID 6 (R): HA 4.248 4.248 4.410 -0.162 RESID 6 (R): CA 56.035 56.035 55.049 0.986 RESID 6 (R): CB 30.604 30.604 30.688 -0.084 RESID 6 (R): H 8.114 8.114 7.820 0.294 RESID 7 (D): N 121.190 121.190 122.805 -1.615 RESID 7 (D): HA 4.635 4.635 4.551 0.084 RESID 7 (D): CA 54.216 54.216 56.137 -1.921 RESID 7 (D): CB 41.181 41.181 40.804 0.376 RESID 7 (D): H 8.500 8.500 8.867 -0.367 RESID 8 (S): N 116.370 116.370 114.018 2.352 RESID 8 (S): HA 4.377 4.377 4.363 0.014 RESID 8 (S): CA 58.958 58.958 58.248 0.710 RESID 8 (S): CB 63.528 63.528 63.539 -0.011 RESID 8 (S): H 8.436 8.436 8.446 -0.010 RESID 9 (G): N 110.690 110.690 108.723 1.967 RESID 9 (G): CA 45.253 45.253 45.169 0.084 RESID 9 (G): H 8.586 8.586 7.680 0.906 RESID 10 (Y): N 120.180 120.180 118.969 1.211 RESID 10 (Y): HA 4.501 4.501 4.721 -0.220 RESID 10 (Y): CA 58.251 58.251 57.571 0.680 RESID 10 (Y): CB 38.750 38.750 40.632 -1.882 RESID 10 (Y): H 8.042 8.042 8.093 -0.051 RESID 11 (E): N 122.600 122.600 126.411 -3.811 RESID 11 (E): HA 3.994 3.994 4.862 -0.868 RESID 11 (E): CA 56.472 56.472 56.023 0.449 RESID 11 (E): CB 30.243 30.243 30.394 -0.151 RESID 11 (E): H 8.455 8.455 9.119 -0.664 RESID 12 (V): N 121.210 121.210 126.271 -5.061 RESID 12 (V): HA 3.932 3.932 3.659 0.273 RESID 12 (V): CA 62.726 62.726 64.315 -1.589 RESID 12 (V): CB 32.461 32.461 31.424 1.037 RESID 12 (V): H 8.153 8.153 8.732 -0.579 RESID 13 (H): N 122.230 122.230 119.195 3.035 RESID 13 (H): HA 4.629 4.629 4.452 0.177 RESID 13 (H): CA 55.808 55.808 57.989 -2.181 RESID 13 (H): CB 30.251 30.251 29.218 1.033 RESID 13 (H): H 8.406 8.406 8.578 -0.172 RESID 14 (H): N 121.110 121.110 116.577 4.533 RESID 14 (H): HA 4.593 4.593 4.468 0.125 RESID 14 (H): CA 56.055 56.055 57.548 -1.493 RESID 14 (H): CB 30.368 30.368 30.495 -0.127 RESID 14 (H): H 8.348 8.348 7.992 0.356 RESID 15 (Q): N 122.170 122.170 117.384 4.786 RESID 15 (Q): HA 4.307 4.307 4.342 -0.035 RESID 15 (Q): CA 55.729 55.729 56.083 -0.354 RESID 15 (Q): CB 29.224 29.224 32.138 -2.914 RESID 15 (Q): H 8.573 8.573 8.013 0.560 N HA C CA CB H RESID 3 (E): 1.673 0.185 ----- -1.625 0.211 0.099 RESID 4 (F): 6.179 0.054 ----- -1.228 -0.364 0.505 RESID 5 (R): 2.698 0.006 ----- 0.731 2.771 0.345 RESID 6 (R): 2.550 -0.162 ----- 0.986 -0.084 0.294 RESID 7 (D): -1.615 0.084 ----- -1.921 0.376 -0.367 RESID 8 (S): 2.352 0.014 ----- 0.710 -0.011 -0.010 RESID 9 (G): 1.967 ----- ----- 0.084 ----- 0.906 RESID 10 (Y): 1.211 -0.220 ----- 0.680 -1.882 -0.051 RESID 11 (E): -3.811 -0.868 ----- 0.449 -0.151 -0.664 RESID 12 (V): -5.061 0.273 ----- -1.589 1.037 -0.579 RESID 13 (H): 3.035 0.177 ----- -2.181 1.033 -0.172 RESID 14 (H): 4.533 0.125 ----- -1.493 -0.127 0.356 RESID 15 (Q): 4.786 -0.035 ----- -0.354 -2.914 0.560 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 14 Average Difference: -1.278 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 15 Average Difference: -0.000 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 14 Average Difference: 0.615 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 13 Average Difference: 0.025 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 14 Average Difference: -0.071 +/- 0.452 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 125.362 -1.542 RESID 2 (A): HA 4.231 4.231 3.879 0.352 RESID 2 (A): CA 53.021 53.021 55.140 -2.119 RESID 2 (A): CB 18.906 18.906 19.013 -0.107 RESID 2 (A): H 8.496 8.496 8.576 -0.080 RESID 3 (E): N 119.340 119.340 118.510 0.830 RESID 3 (E): HA 4.143 4.143 4.017 0.126 RESID 3 (E): CA 56.891 56.891 58.726 -1.835 RESID 3 (E): CB 29.893 29.893 29.453 0.440 RESID 3 (E): H 8.369 8.369 8.760 -0.391 RESID 4 (F): N 121.000 121.000 113.074 7.926 RESID 4 (F): HA 4.558 4.558 4.814 -0.256 RESID 4 (F): CA 57.911 57.911 56.231 1.680 RESID 4 (F): CB 39.269 39.269 40.176 -0.907 RESID 4 (F): H 8.183 8.183 7.645 0.538 RESID 5 (R): N 123.140 123.140 123.480 -0.340 RESID 5 (R): HA 4.222 4.222 3.959 0.263 RESID 5 (R): CA 55.941 55.941 53.831 2.110 RESID 5 (R): CB 30.726 30.726 27.925 2.800 RESID 5 (R): H 8.202 8.202 7.374 0.828 RESID 6 (R): N 122.830 122.830 120.698 2.132 RESID 6 (R): HA 4.248 4.248 4.323 -0.075 RESID 6 (R): CA 56.035 56.035 55.467 0.568 RESID 6 (R): CB 30.604 30.604 30.812 -0.208 RESID 6 (R): H 8.114 8.114 7.427 0.687 RESID 7 (D): N 121.190 121.190 122.172 -0.982 RESID 7 (D): HA 4.635 4.635 4.760 -0.125 RESID 7 (D): CA 54.216 54.216 55.485 -1.269 RESID 7 (D): CB 41.181 41.181 40.846 0.335 RESID 7 (D): H 8.500 8.500 8.616 -0.116 RESID 8 (S): N 116.370 116.370 114.628 1.742 RESID 8 (S): HA 4.377 4.377 4.347 0.030 RESID 8 (S): CA 58.958 58.958 59.053 -0.095 RESID 8 (S): CB 63.528 63.528 63.513 0.015 RESID 8 (S): H 8.436 8.436 8.693 -0.257 RESID 9 (G): N 110.690 110.690 108.361 2.329 RESID 9 (G): CA 45.253 45.253 45.199 0.054 RESID 9 (G): H 8.586 8.586 7.989 0.597 RESID 10 (Y): N 120.180 120.180 118.857 1.323 RESID 10 (Y): HA 4.501 4.501 4.638 -0.137 RESID 10 (Y): CA 58.251 58.251 57.277 0.974 RESID 10 (Y): CB 38.750 38.750 40.332 -1.582 RESID 10 (Y): H 8.042 8.042 7.668 0.374 RESID 11 (E): N 122.600 122.600 124.580 -1.980 RESID 11 (E): HA 3.994 3.994 4.616 -0.622 RESID 11 (E): CA 56.472 56.472 56.191 0.281 RESID 11 (E): CB 30.243 30.243 30.542 -0.299 RESID 11 (E): H 8.455 8.455 9.128 -0.673 RESID 12 (V): N 121.210 121.210 127.107 -5.897 RESID 12 (V): HA 3.932 3.932 3.528 0.404 RESID 12 (V): CA 62.726 62.726 65.620 -2.894 RESID 12 (V): CB 32.461 32.461 31.722 0.739 RESID 12 (V): H 8.153 8.153 8.688 -0.535 RESID 13 (H): N 122.230 122.230 116.654 5.576 RESID 13 (H): HA 4.629 4.629 4.613 0.016 RESID 13 (H): CA 55.808 55.808 57.925 -2.117 RESID 13 (H): CB 30.251 30.251 28.852 1.399 RESID 13 (H): H 8.406 8.406 8.042 0.364 RESID 14 (H): N 121.110 121.110 115.623 5.487 RESID 14 (H): HA 4.593 4.593 4.697 -0.104 RESID 14 (H): CA 56.055 56.055 57.410 -1.355 RESID 14 (H): CB 30.368 30.368 30.418 -0.050 RESID 14 (H): H 8.348 8.348 7.869 0.479 RESID 15 (Q): N 122.170 122.170 119.258 2.912 RESID 15 (Q): HA 4.307 4.307 4.310 -0.003 RESID 15 (Q): CA 55.729 55.729 57.901 -2.172 RESID 15 (Q): CB 29.224 29.224 29.951 -0.727 RESID 15 (Q): H 8.573 8.573 7.883 0.690 N HA C CA CB H RESID 3 (E): 0.830 0.126 ----- -1.835 0.440 -0.391 RESID 4 (F): 7.926 -0.256 ----- 1.680 -0.907 0.538 RESID 5 (R): -0.340 0.263 ----- 2.110 2.800 0.828 RESID 6 (R): 2.132 -0.075 ----- 0.568 -0.208 0.687 RESID 7 (D): -0.982 -0.125 ----- -1.269 0.335 -0.116 RESID 8 (S): 1.742 0.030 ----- -0.095 0.015 -0.257 RESID 9 (G): 2.329 ----- ----- 0.054 ----- 0.597 RESID 10 (Y): 1.323 -0.137 ----- 0.974 -1.582 0.374 RESID 11 (E): -1.980 -0.622 ----- 0.281 -0.299 -0.673 RESID 12 (V): -5.897 0.404 ----- -2.894 0.739 -0.535 RESID 13 (H): 5.576 0.016 ----- -2.117 1.399 0.364 RESID 14 (H): 5.487 -0.104 ----- -1.355 -0.050 0.479 RESID 15 (Q): 2.912 -0.003 ----- -2.172 -0.727 0.690 DATA CS_STAT_INFO N RMS: 3.685 ppm Count: 14 Average Difference: -1.394 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 15 Average Difference: -0.005 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 14 Average Difference: 0.585 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 13 Average Difference: -0.142 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 14 Average Difference: -0.179 +/- 0.505 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 124.490 -0.670 RESID 2 (A): HA 4.231 4.231 4.060 0.171 RESID 2 (A): CA 53.021 53.021 55.061 -2.040 RESID 2 (A): CB 18.906 18.906 18.993 -0.087 RESID 2 (A): H 8.496 8.496 8.541 -0.045 RESID 3 (E): N 119.340 119.340 116.845 2.495 RESID 3 (E): HA 4.143 4.143 3.983 0.160 RESID 3 (E): CA 56.891 56.891 58.008 -1.117 RESID 3 (E): CB 29.893 29.893 28.797 1.096 RESID 3 (E): H 8.369 8.369 8.527 -0.158 RESID 4 (F): N 121.000 121.000 115.282 5.718 RESID 4 (F): HA 4.558 4.558 4.700 -0.142 RESID 4 (F): CA 57.911 57.911 57.032 0.878 RESID 4 (F): CB 39.269 39.269 40.152 -0.883 RESID 4 (F): H 8.183 8.183 7.309 0.874 RESID 5 (R): N 123.140 123.140 120.926 2.214 RESID 5 (R): HA 4.222 4.222 4.216 0.006 RESID 5 (R): CA 55.941 55.941 55.028 0.914 RESID 5 (R): CB 30.726 30.726 27.675 3.051 RESID 5 (R): H 8.202 8.202 7.982 0.220 RESID 6 (R): N 122.830 122.830 120.270 2.560 RESID 6 (R): HA 4.248 4.248 4.321 -0.073 RESID 6 (R): CA 56.035 56.035 55.965 0.070 RESID 6 (R): CB 30.604 30.604 30.531 0.073 RESID 6 (R): H 8.114 8.114 7.721 0.393 RESID 7 (D): N 121.190 121.190 119.924 1.266 RESID 7 (D): HA 4.635 4.635 4.446 0.189 RESID 7 (D): CA 54.216 54.216 56.114 -1.898 RESID 7 (D): CB 41.181 41.181 41.387 -0.206 RESID 7 (D): H 8.500 8.500 8.715 -0.215 RESID 8 (S): N 116.370 116.370 114.291 2.079 RESID 8 (S): HA 4.377 4.377 4.751 -0.374 RESID 8 (S): CA 58.958 58.958 58.091 0.867 RESID 8 (S): CB 63.528 63.528 65.097 -1.569 RESID 8 (S): H 8.436 8.436 7.924 0.512 RESID 9 (G): N 110.690 110.690 109.804 0.886 RESID 9 (G): CA 45.253 45.253 45.167 0.086 RESID 9 (G): H 8.586 8.586 8.097 0.489 RESID 10 (Y): N 120.180 120.180 119.207 0.973 RESID 10 (Y): HA 4.501 4.501 4.787 -0.286 RESID 10 (Y): CA 58.251 58.251 58.492 -0.241 RESID 10 (Y): CB 38.750 38.750 40.306 -1.556 RESID 10 (Y): H 8.042 8.042 8.226 -0.184 RESID 11 (E): N 122.600 122.600 125.703 -3.103 RESID 11 (E): HA 3.994 3.994 4.730 -0.736 RESID 11 (E): CA 56.472 56.472 56.363 0.109 RESID 11 (E): CB 30.243 30.243 30.746 -0.503 RESID 11 (E): H 8.455 8.455 8.850 -0.395 RESID 12 (V): N 121.210 121.210 125.571 -4.361 RESID 12 (V): HA 3.932 3.932 3.490 0.442 RESID 12 (V): CA 62.726 62.726 64.473 -1.747 RESID 12 (V): CB 32.461 32.461 31.355 1.105 RESID 12 (V): H 8.153 8.153 8.535 -0.382 RESID 13 (H): N 122.230 122.230 118.665 3.565 RESID 13 (H): HA 4.629 4.629 4.137 0.492 RESID 13 (H): CA 55.808 55.808 58.465 -2.658 RESID 13 (H): CB 30.251 30.251 29.491 0.760 RESID 13 (H): H 8.406 8.406 8.504 -0.098 RESID 14 (H): N 121.110 121.110 116.339 4.771 RESID 14 (H): HA 4.593 4.593 4.366 0.227 RESID 14 (H): CA 56.055 56.055 56.923 -0.868 RESID 14 (H): CB 30.368 30.368 29.823 0.545 RESID 14 (H): H 8.348 8.348 7.756 0.592 RESID 15 (Q): N 122.170 122.170 119.141 3.029 RESID 15 (Q): HA 4.307 4.307 4.120 0.187 RESID 15 (Q): CA 55.729 55.729 56.940 -1.211 RESID 15 (Q): CB 29.224 29.224 29.322 -0.098 RESID 15 (Q): H 8.573 8.573 7.799 0.774 N HA C CA CB H RESID 3 (E): 2.495 0.160 ----- -1.117 1.096 -0.158 RESID 4 (F): 5.718 -0.142 ----- 0.878 -0.883 0.874 RESID 5 (R): 2.214 0.006 ----- 0.914 3.051 0.220 RESID 6 (R): 2.560 -0.073 ----- 0.070 0.073 0.393 RESID 7 (D): 1.266 0.189 ----- -1.898 -0.206 -0.215 RESID 8 (S): 2.079 -0.374 ----- 0.867 -1.569 0.512 RESID 9 (G): 0.886 ----- ----- 0.086 ----- 0.489 RESID 10 (Y): 0.973 -0.286 ----- -0.241 -1.556 -0.184 RESID 11 (E): -3.103 -0.736 ----- 0.109 -0.503 -0.395 RESID 12 (V): -4.361 0.442 ----- -1.747 1.105 -0.382 RESID 13 (H): 3.565 0.492 ----- -2.658 0.760 -0.098 RESID 14 (H): 4.771 0.227 ----- -0.868 0.545 0.592 RESID 15 (Q): 3.029 0.187 ----- -1.211 -0.098 0.774 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 14 Average Difference: -1.530 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 15 Average Difference: -0.046 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 14 Average Difference: 0.633 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 13 Average Difference: -0.133 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 14 Average Difference: -0.170 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 125.302 -1.482 RESID 2 (A): HA 4.231 4.231 3.895 0.336 RESID 2 (A): CA 53.021 53.021 54.975 -1.954 RESID 2 (A): CB 18.906 18.906 18.644 0.262 RESID 2 (A): H 8.496 8.496 8.325 0.171 RESID 3 (E): N 119.340 119.340 117.019 2.321 RESID 3 (E): HA 4.143 4.143 4.157 -0.014 RESID 3 (E): CA 56.891 56.891 58.498 -1.607 RESID 3 (E): CB 29.893 29.893 29.386 0.507 RESID 3 (E): H 8.369 8.369 8.779 -0.410 RESID 4 (F): N 121.000 121.000 113.248 7.752 RESID 4 (F): HA 4.558 4.558 4.999 -0.441 RESID 4 (F): CA 57.911 57.911 56.464 1.447 RESID 4 (F): CB 39.269 39.269 40.773 -1.504 RESID 4 (F): H 8.183 8.183 7.482 0.701 RESID 5 (R): N 123.140 123.140 122.204 0.936 RESID 5 (R): HA 4.222 4.222 4.178 0.044 RESID 5 (R): CA 55.941 55.941 54.644 1.297 RESID 5 (R): CB 30.726 30.726 27.518 3.208 RESID 5 (R): H 8.202 8.202 7.447 0.755 RESID 6 (R): N 122.830 122.830 120.347 2.483 RESID 6 (R): HA 4.248 4.248 4.499 -0.251 RESID 6 (R): CA 56.035 56.035 55.197 0.838 RESID 6 (R): CB 30.604 30.604 31.364 -0.760 RESID 6 (R): H 8.114 8.114 7.641 0.473 RESID 7 (D): N 121.190 121.190 121.864 -0.674 RESID 7 (D): HA 4.635 4.635 4.641 -0.006 RESID 7 (D): CA 54.216 54.216 56.281 -2.065 RESID 7 (D): CB 41.181 41.181 40.464 0.717 RESID 7 (D): H 8.500 8.500 8.480 0.020 RESID 8 (S): N 116.370 116.370 115.826 0.544 RESID 8 (S): HA 4.377 4.377 4.358 0.019 RESID 8 (S): CA 58.958 58.958 58.355 0.603 RESID 8 (S): CB 63.528 63.528 63.356 0.172 RESID 8 (S): H 8.436 8.436 8.526 -0.090 RESID 9 (G): N 110.690 110.690 108.434 2.256 RESID 9 (G): CA 45.253 45.253 45.142 0.111 RESID 9 (G): H 8.586 8.586 7.899 0.687 RESID 10 (Y): N 120.180 120.180 118.512 1.668 RESID 10 (Y): HA 4.501 4.501 4.963 -0.462 RESID 10 (Y): CA 58.251 58.251 57.613 0.638 RESID 10 (Y): CB 38.750 38.750 41.380 -2.630 RESID 10 (Y): H 8.042 8.042 8.623 -0.581 RESID 11 (E): N 122.600 122.600 125.463 -2.863 RESID 11 (E): HA 3.994 3.994 4.770 -0.776 RESID 11 (E): CA 56.472 56.472 55.741 0.731 RESID 11 (E): CB 30.243 30.243 31.242 -0.999 RESID 11 (E): H 8.455 8.455 9.109 -0.654 RESID 12 (V): N 121.210 121.210 126.041 -4.831 RESID 12 (V): HA 3.932 3.932 3.648 0.284 RESID 12 (V): CA 62.726 62.726 65.241 -2.515 RESID 12 (V): CB 32.461 32.461 31.335 1.125 RESID 12 (V): H 8.153 8.153 8.691 -0.538 RESID 13 (H): N 122.230 122.230 118.731 3.499 RESID 13 (H): HA 4.629 4.629 4.258 0.371 RESID 13 (H): CA 55.808 55.808 58.893 -3.085 RESID 13 (H): CB 30.251 30.251 29.527 0.723 RESID 13 (H): H 8.406 8.406 8.657 -0.251 RESID 14 (H): N 121.110 121.110 117.136 3.974 RESID 14 (H): HA 4.593 4.593 4.323 0.270 RESID 14 (H): CA 56.055 56.055 58.283 -2.228 RESID 14 (H): CB 30.368 30.368 30.376 -0.008 RESID 14 (H): H 8.348 8.348 7.774 0.574 RESID 15 (Q): N 122.170 122.170 118.431 3.739 RESID 15 (Q): HA 4.307 4.307 4.259 0.048 RESID 15 (Q): CA 55.729 55.729 57.190 -1.461 RESID 15 (Q): CB 29.224 29.224 29.442 -0.218 RESID 15 (Q): H 8.573 8.573 8.009 0.564 N HA C CA CB H RESID 3 (E): 2.321 -0.014 ----- -1.607 0.507 -0.410 RESID 4 (F): 7.752 -0.441 ----- 1.447 -1.504 0.701 RESID 5 (R): 0.936 0.044 ----- 1.297 3.208 0.755 RESID 6 (R): 2.483 -0.251 ----- 0.838 -0.760 0.473 RESID 7 (D): -0.674 -0.006 ----- -2.065 0.717 0.020 RESID 8 (S): 0.544 0.019 ----- 0.603 0.172 -0.090 RESID 9 (G): 2.256 ----- ----- 0.111 ----- 0.687 RESID 10 (Y): 1.668 -0.462 ----- 0.638 -2.630 -0.581 RESID 11 (E): -2.863 -0.776 ----- 0.731 -0.999 -0.654 RESID 12 (V): -4.831 0.284 ----- -2.515 1.125 -0.538 RESID 13 (H): 3.499 0.371 ----- -3.085 0.723 -0.251 RESID 14 (H): 3.974 0.270 ----- -2.228 -0.008 0.574 RESID 15 (Q): 3.739 0.048 ----- -1.461 -0.218 0.564 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 14 Average Difference: -1.380 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 15 Average Difference: 0.031 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 14 Average Difference: 0.661 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 13 Average Difference: -0.046 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 14 Average Difference: -0.102 +/- 0.525 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.656 0.164 RESID 2 (A): HA 4.231 4.231 4.052 0.179 RESID 2 (A): CA 53.021 53.021 54.898 -1.877 RESID 2 (A): CB 18.906 18.906 17.926 0.980 RESID 2 (A): H 8.496 8.496 8.187 0.309 RESID 3 (E): N 119.340 119.340 117.392 1.948 RESID 3 (E): HA 4.143 4.143 4.016 0.127 RESID 3 (E): CA 56.891 56.891 58.495 -1.604 RESID 3 (E): CB 29.893 29.893 28.765 1.128 RESID 3 (E): H 8.369 8.369 8.612 -0.243 RESID 4 (F): N 121.000 121.000 114.939 6.061 RESID 4 (F): HA 4.558 4.558 4.705 -0.147 RESID 4 (F): CA 57.911 57.911 56.377 1.534 RESID 4 (F): CB 39.269 39.269 39.502 -0.233 RESID 4 (F): H 8.183 8.183 7.481 0.702 RESID 5 (R): N 123.140 123.140 118.592 4.548 RESID 5 (R): HA 4.222 4.222 4.152 0.070 RESID 5 (R): CA 55.941 55.941 55.683 0.258 RESID 5 (R): CB 30.726 30.726 28.857 1.869 RESID 5 (R): H 8.202 8.202 7.349 0.853 RESID 6 (R): N 122.830 122.830 120.007 2.823 RESID 6 (R): HA 4.248 4.248 4.375 -0.127 RESID 6 (R): CA 56.035 56.035 55.467 0.569 RESID 6 (R): CB 30.604 30.604 30.761 -0.157 RESID 6 (R): H 8.114 8.114 7.590 0.524 RESID 7 (D): N 121.190 121.190 120.443 0.747 RESID 7 (D): HA 4.635 4.635 4.619 0.016 RESID 7 (D): CA 54.216 54.216 56.002 -1.786 RESID 7 (D): CB 41.181 41.181 40.772 0.409 RESID 7 (D): H 8.500 8.500 8.556 -0.056 RESID 8 (S): N 116.370 116.370 116.820 -0.450 RESID 8 (S): HA 4.377 4.377 4.375 0.002 RESID 8 (S): CA 58.958 58.958 58.140 0.818 RESID 8 (S): CB 63.528 63.528 62.510 1.018 RESID 8 (S): H 8.436 8.436 8.391 0.045 RESID 9 (G): N 110.690 110.690 110.797 -0.107 RESID 9 (G): CA 45.253 45.253 45.199 0.054 RESID 9 (G): H 8.586 8.586 7.994 0.592 RESID 10 (Y): N 120.180 120.180 119.087 1.093 RESID 10 (Y): HA 4.501 4.501 4.711 -0.210 RESID 10 (Y): CA 58.251 58.251 57.719 0.532 RESID 10 (Y): CB 38.750 38.750 40.446 -1.696 RESID 10 (Y): H 8.042 8.042 8.025 0.017 RESID 11 (E): N 122.600 122.600 126.866 -4.266 RESID 11 (E): HA 3.994 3.994 4.755 -0.761 RESID 11 (E): CA 56.472 56.472 55.742 0.730 RESID 11 (E): CB 30.243 30.243 30.866 -0.623 RESID 11 (E): H 8.455 8.455 9.101 -0.646 RESID 12 (V): N 121.210 121.210 126.966 -5.756 RESID 12 (V): HA 3.932 3.932 3.456 0.476 RESID 12 (V): CA 62.726 62.726 64.635 -1.909 RESID 12 (V): CB 32.461 32.461 31.009 1.452 RESID 12 (V): H 8.153 8.153 8.724 -0.571 RESID 13 (H): N 122.230 122.230 119.086 3.144 RESID 13 (H): HA 4.629 4.629 4.238 0.391 RESID 13 (H): CA 55.808 55.808 58.819 -3.011 RESID 13 (H): CB 30.251 30.251 29.470 0.781 RESID 13 (H): H 8.406 8.406 8.486 -0.080 RESID 14 (H): N 121.110 121.110 116.945 4.165 RESID 14 (H): HA 4.593 4.593 4.579 0.014 RESID 14 (H): CA 56.055 56.055 57.999 -1.944 RESID 14 (H): CB 30.368 30.368 29.781 0.587 RESID 14 (H): H 8.348 8.348 7.686 0.662 RESID 15 (Q): N 122.170 122.170 119.262 2.908 RESID 15 (Q): HA 4.307 4.307 4.052 0.255 RESID 15 (Q): CA 55.729 55.729 56.999 -1.270 RESID 15 (Q): CB 29.224 29.224 29.030 0.194 RESID 15 (Q): H 8.573 8.573 7.912 0.661 N HA C CA CB H RESID 3 (E): 1.948 0.127 ----- -1.604 1.128 -0.243 RESID 4 (F): 6.061 -0.147 ----- 1.534 -0.233 0.702 RESID 5 (R): 4.548 0.070 ----- 0.258 1.869 0.853 RESID 6 (R): 2.823 -0.127 ----- 0.569 -0.157 0.524 RESID 7 (D): 0.747 0.016 ----- -1.786 0.409 -0.056 RESID 8 (S): -0.450 0.002 ----- 0.818 1.018 0.045 RESID 9 (G): -0.107 ----- ----- 0.054 ----- 0.592 RESID 10 (Y): 1.093 -0.210 ----- 0.532 -1.696 0.017 RESID 11 (E): -4.266 -0.761 ----- 0.730 -0.623 -0.646 RESID 12 (V): -5.756 0.476 ----- -1.909 1.452 -0.571 RESID 13 (H): 3.144 0.391 ----- -3.011 0.781 -0.080 RESID 14 (H): 4.165 0.014 ----- -1.944 0.587 0.662 RESID 15 (Q): 2.908 0.255 ----- -1.270 0.194 0.661 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 14 Average Difference: -1.216 +/- 3.252 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 15 Average Difference: -0.031 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 14 Average Difference: 0.636 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 13 Average Difference: -0.439 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 14 Average Difference: -0.198 +/- 0.487 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.820 123.820 123.284 0.536 RESID 2 (A): HA 4.231 4.231 4.054 0.177 RESID 2 (A): CA 53.021 53.021 55.009 -1.988 RESID 2 (A): CB 18.906 18.906 18.840 0.066 RESID 2 (A): H 8.496 8.496 8.580 -0.084 RESID 3 (E): N 119.340 119.340 117.016 2.324 RESID 3 (E): HA 4.143 4.143 3.950 0.193 RESID 3 (E): CA 56.891 56.891 57.910 -1.019 RESID 3 (E): CB 29.893 29.893 28.848 1.045 RESID 3 (E): H 8.369 8.369 8.037 0.332 RESID 4 (F): N 121.000 121.000 115.935 5.065 RESID 4 (F): HA 4.558 4.558 4.755 -0.197 RESID 4 (F): CA 57.911 57.911 56.721 1.190 RESID 4 (F): CB 39.269 39.269 39.865 -0.596 RESID 4 (F): H 8.183 8.183 7.582 0.601 RESID 5 (R): N 123.140 123.140 120.297 2.843 RESID 5 (R): HA 4.222 4.222 4.150 0.072 RESID 5 (R): CA 55.941 55.941 54.872 1.069 RESID 5 (R): CB 30.726 30.726 27.704 3.022 RESID 5 (R): H 8.202 8.202 7.574 0.628 RESID 6 (R): N 122.830 122.830 120.097 2.733 RESID 6 (R): HA 4.248 4.248 4.394 -0.146 RESID 6 (R): CA 56.035 56.035 55.292 0.743 RESID 6 (R): CB 30.604 30.604 30.645 -0.041 RESID 6 (R): H 8.114 8.114 7.656 0.458 RESID 7 (D): N 121.190 121.190 119.707 1.483 RESID 7 (D): HA 4.635 4.635 4.590 0.045 RESID 7 (D): CA 54.216 54.216 55.959 -1.743 RESID 7 (D): CB 41.181 41.181 40.804 0.377 RESID 7 (D): H 8.500 8.500 8.725 -0.225 RESID 8 (S): N 116.370 116.370 116.361 0.009 RESID 8 (S): HA 4.377 4.377 4.536 -0.159 RESID 8 (S): CA 58.958 58.958 57.898 1.060 RESID 8 (S): CB 63.528 63.528 62.480 1.048 RESID 8 (S): H 8.436 8.436 8.461 -0.025 RESID 9 (G): N 110.690 110.690 110.515 0.175 RESID 9 (G): CA 45.253 45.253 45.339 -0.086 RESID 9 (G): H 8.586 8.586 7.707 0.879 RESID 10 (Y): N 120.180 120.180 119.598 0.582 RESID 10 (Y): HA 4.501 4.501 4.696 -0.195 RESID 10 (Y): CA 58.251 58.251 57.680 0.571 RESID 10 (Y): CB 38.750 38.750 40.545 -1.795 RESID 10 (Y): H 8.042 8.042 8.044 -0.002 RESID 11 (E): N 122.600 122.600 127.245 -4.645 RESID 11 (E): HA 3.994 3.994 4.867 -0.873 RESID 11 (E): CA 56.472 56.472 56.114 0.358 RESID 11 (E): CB 30.243 30.243 30.165 0.078 RESID 11 (E): H 8.455 8.455 9.135 -0.680 RESID 12 (V): N 121.210 121.210 125.786 -4.576 RESID 12 (V): HA 3.932 3.932 3.453 0.479 RESID 12 (V): CA 62.726 62.726 65.502 -2.776 RESID 12 (V): CB 32.461 32.461 31.743 0.718 RESID 12 (V): H 8.153 8.153 8.720 -0.567 RESID 13 (H): N 122.230 122.230 117.447 4.783 RESID 13 (H): HA 4.629 4.629 4.226 0.403 RESID 13 (H): CA 55.808 55.808 58.554 -2.746 RESID 13 (H): CB 30.251 30.251 29.522 0.729 RESID 13 (H): H 8.406 8.406 8.468 -0.062 RESID 14 (H): N 121.110 121.110 118.524 2.586 RESID 14 (H): HA 4.593 4.593 4.416 0.177 RESID 14 (H): CA 56.055 56.055 57.804 -1.749 RESID 14 (H): CB 30.368 30.368 29.233 1.135 RESID 14 (H): H 8.348 8.348 7.852 0.496 RESID 15 (Q): N 122.170 122.170 118.800 3.370 RESID 15 (Q): HA 4.307 4.307 4.162 0.145 RESID 15 (Q): CA 55.729 55.729 56.841 -1.112 RESID 15 (Q): CB 29.224 29.224 28.519 0.705 RESID 15 (Q): H 8.573 8.573 7.990 0.583 N HA C CA CB H RESID 3 (E): 2.324 0.193 ----- -1.019 1.045 0.332 RESID 4 (F): 5.065 -0.197 ----- 1.190 -0.596 0.601 RESID 5 (R): 2.843 0.072 ----- 1.069 3.022 0.628 RESID 6 (R): 2.733 -0.146 ----- 0.743 -0.041 0.458 RESID 7 (D): 1.483 0.045 ----- -1.743 0.377 -0.225 RESID 8 (S): 0.009 -0.159 ----- 1.060 1.048 -0.025 RESID 9 (G): 0.175 ----- ----- -0.086 ----- 0.879 RESID 10 (Y): 0.582 -0.195 ----- 0.571 -1.795 -0.002 RESID 11 (E): -4.645 -0.873 ----- 0.358 0.078 -0.680 RESID 12 (V): -4.576 0.479 ----- -2.776 0.718 -0.567 RESID 13 (H): 4.783 0.403 ----- -2.746 0.729 -0.062 RESID 14 (H): 2.586 0.177 ----- -1.749 1.135 0.496 RESID 15 (Q): 3.370 0.145 ----- -1.112 0.705 0.583 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 14 Average Difference: -1.233 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 15 Average Difference: -0.013 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 14 Average Difference: 0.588 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 13 Average Difference: -0.499 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 14 Average Difference: -0.166 +/- 0.472 ppm